Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_opt_IR.com Output=Isavuconazole_GALJUC_2113413_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-55220.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= 55222. 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 9-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm opt=(vtight, maxcycles=500) freq int=ultrafi ne EmpiricalDispersion=GD3 IOp(3/174=1000000) IOp(3/175=1703000) IOp(3 /176=1261000) ---------------------------------------------------------------------- 1/6=500,7=1,18=20,19=15,26=4,38=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=1,71=1,74=-5,75=-5,124=31,174=1000000,175=1703000,176=1261000/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/6=500,7=1,18=20,19=15,26=4/3(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=1,71=1,74=-5,75=-5,124=31,174=1000000,175=1703000,176=1261000/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/6=500,7=1,18=20,19=15,26=4/3(-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 -2.98204 7.95331 6.68285 F -2.04596 10.80179 2.77576 F 2.34412 9.40912 -0.12326 O 1.10024 8.43757 4.41423 N 1.1341 11.20386 5.10458 N 2.10861 10.90669 6.00814 N 2.77539 12.59455 4.63966 N -0.48322 7.37785 6.50081 N 3.76553 4.21424 12.03338 C 3.06234 11.76632 5.68407 C 1.55796 12.20796 4.30118 C -0.10405 10.44996 5.08683 C -0.05385 9.20213 4.14495 C -1.34795 8.32703 4.36357 C -1.36159 7.09158 3.43854 C -1.46344 7.87972 5.80223 C -2.1927 7.25787 8.05412 C -0.86682 7.02366 7.78466 C 2.98568 4.69485 11.31597 C 0.12412 6.43674 8.70449 C -0.12574 6.3416 10.08477 C 0.80523 5.77123 10.94184 C 2.02213 5.28433 10.43415 C 2.28603 5.38329 9.05828 C 1.34649 5.95306 8.20813 C 0.04757 9.65826 2.68608 C 1.16423 9.31951 1.9134 C 1.25724 9.75283 0.5962 C 0.27142 10.52604 -0.00461 C -0.84685 10.87316 0.75273 C -0.93624 10.4379 2.06777 H 3.99801 11.80307 6.22561 H 0.95333 12.61939 3.50453 H 0.99363 8.06417 5.31256 H -2.2168 8.94941 4.13107 H -2.74403 7.04366 8.95815 H -1.04956 6.73351 10.49901 H 0.60316 5.70607 12.00596 H 3.22589 5.01102 8.66388 H 1.5512 6.02274 7.14604 H 1.95607 8.72411 2.34869 H 0.38212 10.84521 -1.03509 H -1.64967 11.47427 0.33934 H -0.91901 11.11336 4.79022 H -0.27422 10.12715 6.11512 H -0.46965 6.48326 3.6072 H -2.24694 6.47813 3.63361 H -1.38087 7.39647 2.38857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.757 estimate D2E/DX2 ! ! R2 R(1,17) 1.7283 estimate D2E/DX2 ! ! R3 R(2,31) 1.3657 estimate D2E/DX2 ! ! R4 R(3,28) 1.348 estimate D2E/DX2 ! ! R5 R(4,13) 1.4103 estimate D2E/DX2 ! ! R6 R(4,34) 0.9787 estimate D2E/DX2 ! ! R7 R(5,6) 1.3618 estimate D2E/DX2 ! ! R8 R(5,11) 1.354 estimate D2E/DX2 ! ! R9 R(5,12) 1.4497 estimate D2E/DX2 ! ! R10 R(6,10) 1.3242 estimate D2E/DX2 ! ! R11 R(7,10) 1.3635 estimate D2E/DX2 ! ! R12 R(7,11) 1.3214 estimate D2E/DX2 ! ! R13 R(8,16) 1.3041 estimate D2E/DX2 ! ! R14 R(8,18) 1.386 estimate D2E/DX2 ! ! R15 R(9,19) 1.1635 estimate D2E/DX2 ! ! R16 R(10,32) 1.0817 estimate D2E/DX2 ! ! R17 R(11,33) 1.0814 estimate D2E/DX2 ! ! R18 R(12,13) 1.5642 estimate D2E/DX2 ! ! R19 R(12,44) 1.0919 estimate D2E/DX2 ! ! R20 R(12,45) 1.0911 estimate D2E/DX2 ! ! R21 R(13,14) 1.5774 estimate D2E/DX2 ! ! R22 R(13,26) 1.5319 estimate D2E/DX2 ! ! R23 R(14,15) 1.5434 estimate D2E/DX2 ! ! R24 R(14,16) 1.511 estimate D2E/DX2 ! ! R25 R(14,35) 1.0938 estimate D2E/DX2 ! ! R26 R(15,46) 1.0927 estimate D2E/DX2 ! ! R27 R(15,47) 1.0946 estimate D2E/DX2 ! ! R28 R(15,48) 1.0935 estimate D2E/DX2 ! ! R29 R(17,18) 1.3731 estimate D2E/DX2 ! ! R30 R(17,36) 1.0803 estimate D2E/DX2 ! ! R31 R(18,20) 1.4739 estimate D2E/DX2 ! ! R32 R(19,23) 1.433 estimate D2E/DX2 ! ! R33 R(20,21) 1.4059 estimate D2E/DX2 ! ! R34 R(20,25) 1.4052 estimate D2E/DX2 ! ! R35 R(21,22) 1.388 estimate D2E/DX2 ! ! R36 R(21,37) 1.0857 estimate D2E/DX2 ! ! R37 R(22,23) 1.4056 estimate D2E/DX2 ! ! R38 R(22,38) 1.0851 estimate D2E/DX2 ! ! R39 R(23,24) 1.4044 estimate D2E/DX2 ! ! R40 R(24,25) 1.3893 estimate D2E/DX2 ! ! R41 R(24,39) 1.0851 estimate D2E/DX2 ! ! R42 R(25,40) 1.0839 estimate D2E/DX2 ! ! R43 R(26,27) 1.3995 estimate D2E/DX2 ! ! R44 R(26,31) 1.3993 estimate D2E/DX2 ! ! R45 R(27,28) 1.3898 estimate D2E/DX2 ! ! R46 R(27,41) 1.0821 estimate D2E/DX2 ! ! R47 R(28,29) 1.3895 estimate D2E/DX2 ! ! R48 R(29,30) 1.3945 estimate D2E/DX2 ! ! R49 R(29,42) 1.0844 estimate D2E/DX2 ! ! R50 R(30,31) 1.3881 estimate D2E/DX2 ! ! R51 R(30,43) 1.0848 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.2018 estimate D2E/DX2 ! ! A2 A(13,4,34) 107.035 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.3606 estimate D2E/DX2 ! ! A4 A(6,5,12) 120.3861 estimate D2E/DX2 ! ! A5 A(11,5,12) 130.2208 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.2024 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.2627 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.7383 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.4796 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.5016 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.0171 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.6939 estimate D2E/DX2 ! ! A13 A(5,11,33) 122.9707 estimate D2E/DX2 ! ! A14 A(7,11,33) 126.3338 estimate D2E/DX2 ! ! A15 A(5,12,13) 113.2542 estimate D2E/DX2 ! ! A16 A(5,12,44) 108.9545 estimate D2E/DX2 ! ! A17 A(5,12,45) 105.9921 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.1859 estimate D2E/DX2 ! ! A19 A(13,12,45) 109.6615 estimate D2E/DX2 ! ! A20 A(44,12,45) 108.624 estimate D2E/DX2 ! ! A21 A(4,13,12) 110.1066 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.1287 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.8026 estimate D2E/DX2 ! ! A24 A(12,13,14) 109.4373 estimate D2E/DX2 ! ! A25 A(12,13,26) 109.7575 estimate D2E/DX2 ! ! A26 A(14,13,26) 110.5781 estimate D2E/DX2 ! ! A27 A(13,14,15) 111.6079 estimate D2E/DX2 ! ! A28 A(13,14,16) 111.0316 estimate D2E/DX2 ! ! A29 A(13,14,35) 107.852 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.4504 estimate D2E/DX2 ! ! A31 A(15,14,35) 108.7272 estimate D2E/DX2 ! ! A32 A(16,14,35) 108.0666 estimate D2E/DX2 ! ! A33 A(14,15,46) 110.2363 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.4224 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.6362 estimate D2E/DX2 ! ! A36 A(46,15,47) 108.7056 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.5302 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.2466 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.4085 estimate D2E/DX2 ! ! A40 A(1,16,14) 122.0639 estimate D2E/DX2 ! ! A41 A(8,16,14) 124.5065 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.7282 estimate D2E/DX2 ! ! A43 A(1,17,36) 120.7066 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.5486 estimate D2E/DX2 ! ! A45 A(8,18,17) 113.9194 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.5883 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.4868 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.3411 estimate D2E/DX2 ! ! A49 A(18,20,25) 120.0971 estimate D2E/DX2 ! ! A50 A(21,20,25) 118.5614 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.9849 estimate D2E/DX2 ! ! A52 A(20,21,37) 120.0925 estimate D2E/DX2 ! ! A53 A(22,21,37) 118.913 estimate D2E/DX2 ! ! A54 A(21,22,23) 120.0003 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.3519 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.6457 estimate D2E/DX2 ! ! A57 A(19,23,22) 120.1566 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.3633 estimate D2E/DX2 ! ! A59 A(22,23,24) 119.4799 estimate D2E/DX2 ! ! A60 A(23,24,25) 120.0866 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.6469 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.2664 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.8839 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.2291 estimate D2E/DX2 ! ! A65 A(24,25,40) 119.886 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.4334 estimate D2E/DX2 ! ! A67 A(13,26,31) 122.6947 estimate D2E/DX2 ! ! A68 A(27,26,31) 116.8641 estimate D2E/DX2 ! ! A69 A(26,27,28) 120.0794 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.6656 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.254 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.7067 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.8921 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.4012 estimate D2E/DX2 ! ! A75 A(28,29,30) 118.2056 estimate D2E/DX2 ! ! A76 A(28,29,42) 120.148 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.6463 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.2164 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.6311 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.1525 estimate D2E/DX2 ! ! A81 A(2,31,26) 119.3856 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.381 estimate D2E/DX2 ! ! A83 A(26,31,30) 123.2332 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8872 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1619 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.0385 estimate D2E/DX2 ! ! D2 D(17,1,16,14) 178.3641 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.387 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -178.252 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 66.8797 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -53.8906 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -174.0045 estimate D2E/DX2 ! ! D8 D(11,5,6,10) 0.1719 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 178.305 estimate D2E/DX2 ! ! D10 D(6,5,11,7) -0.2849 estimate D2E/DX2 ! ! D11 D(6,5,11,33) -179.8545 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -178.1758 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 2.2547 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -90.2003 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 146.7959 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 30.0723 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 87.4928 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -35.511 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -152.2346 estimate D2E/DX2 ! ! D20 D(5,6,10,7) -0.011 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.5152 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.1527 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.6709 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.256 estimate D2E/DX2 ! ! D25 D(10,7,11,33) 179.8077 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.3226 estimate D2E/DX2 ! ! D27 D(18,8,16,14) -178.6799 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.6382 estimate D2E/DX2 ! ! D29 D(16,8,18,20) 179.8352 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 49.96 estimate D2E/DX2 ! ! D31 D(5,12,13,14) 171.1446 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -67.3356 estimate D2E/DX2 ! ! D33 D(44,12,13,4) 172.2809 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -66.5345 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 54.9853 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -68.2021 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 52.9825 estimate D2E/DX2 ! ! D38 D(45,12,13,26) 174.5022 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -59.8076 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 62.6054 estimate D2E/DX2 ! ! D41 D(4,13,14,35) -179.1721 estimate D2E/DX2 ! ! D42 D(12,13,14,15) 179.0212 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -58.5658 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 59.6567 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 57.9977 estimate D2E/DX2 ! ! D46 D(26,13,14,16) -179.5893 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -61.3668 estimate D2E/DX2 ! ! D48 D(4,13,26,27) -1.426 estimate D2E/DX2 ! ! D49 D(4,13,26,31) 179.624 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 117.9161 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -61.0339 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -121.2507 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 59.7993 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 57.6488 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 177.7807 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -62.4019 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -65.6667 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 54.4652 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 174.2826 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 176.4938 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -63.3744 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 56.443 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 135.5616 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -46.2173 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -100.7829 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 77.4382 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 17.469 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -164.3098 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.6534 estimate D2E/DX2 ! ! D70 D(1,17,18,20) -179.7848 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 177.8504 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.2811 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 165.51 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -14.7308 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -15.403 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 164.3562 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.1286 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -2.0121 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.6341 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 178.2251 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.2836 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.3527 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.4822 estimate D2E/DX2 ! ! D84 D(21,20,25,40) -179.8815 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.3249 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.795 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.5476 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 0.9226 estimate D2E/DX2 ! ! D89 D(21,22,23,19) 179.9987 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1455 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.5248 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.3284 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8521 estimate D2E/DX2 ! ! D94 D(19,23,24,39) -0.0381 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.2951 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.8147 estimate D2E/DX2 ! ! D97 D(23,24,25,20) -0.0234 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.6573 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.8661 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.2322 estimate D2E/DX2 ! ! D101 D(13,26,27,28) -179.1098 estimate D2E/DX2 ! ! D102 D(13,26,27,41) 0.5347 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.1003 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.5442 estimate D2E/DX2 ! ! D105 D(13,26,31,2) -0.8121 estimate D2E/DX2 ! ! D106 D(13,26,31,30) 179.0596 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -179.7973 estimate D2E/DX2 ! ! D108 D(27,26,31,30) 0.0745 estimate D2E/DX2 ! ! D109 D(26,27,28,3) -179.9202 estimate D2E/DX2 ! ! D110 D(26,27,28,29) 0.0617 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.4374 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.5806 estimate D2E/DX2 ! ! D113 D(3,28,29,30) 179.9916 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.0895 estimate D2E/DX2 ! ! D115 D(27,28,29,30) 0.0098 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.9287 estimate D2E/DX2 ! ! D117 D(28,29,30,31) -0.0375 estimate D2E/DX2 ! ! D118 D(28,29,30,43) -179.9683 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.9551 estimate D2E/DX2 ! ! D120 D(42,29,30,43) 0.114 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 179.8686 estimate D2E/DX2 ! ! D122 D(29,30,31,26) -0.0056 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -0.1988 estimate D2E/DX2 ! ! D124 D(43,30,31,26) 179.9271 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 288 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982039 7.953312 6.682847 2 9 0 -2.045958 10.801794 2.775763 3 9 0 2.344124 9.409118 -0.123261 4 8 0 1.100241 8.437572 4.414225 5 7 0 1.134096 11.203864 5.104580 6 7 0 2.108606 10.906688 6.008136 7 7 0 2.775386 12.594546 4.639657 8 7 0 -0.483223 7.377846 6.500808 9 7 0 3.765534 4.214237 12.033377 10 6 0 3.062344 11.766323 5.684074 11 6 0 1.557956 12.207960 4.301182 12 6 0 -0.104054 10.449962 5.086828 13 6 0 -0.053849 9.202131 4.144950 14 6 0 -1.347952 8.327031 4.363566 15 6 0 -1.361594 7.091579 3.438544 16 6 0 -1.463439 7.879719 5.802229 17 6 0 -2.192698 7.257870 8.054122 18 6 0 -0.866824 7.023657 7.784662 19 6 0 2.985684 4.694852 11.315975 20 6 0 0.124121 6.436741 8.704490 21 6 0 -0.125742 6.341602 10.084774 22 6 0 0.805228 5.771230 10.941836 23 6 0 2.022127 5.284326 10.434149 24 6 0 2.286033 5.383294 9.058282 25 6 0 1.346494 5.953056 8.208126 26 6 0 0.047571 9.658259 2.686078 27 6 0 1.164232 9.319509 1.913400 28 6 0 1.257243 9.752828 0.596203 29 6 0 0.271418 10.526040 -0.004612 30 6 0 -0.846851 10.873163 0.752733 31 6 0 -0.936244 10.437900 2.067774 32 1 0 3.998010 11.803066 6.225606 33 1 0 0.953332 12.619388 3.504531 34 1 0 0.993632 8.064173 5.312562 35 1 0 -2.216802 8.949405 4.131072 36 1 0 -2.744029 7.043661 8.958148 37 1 0 -1.049564 6.733514 10.499014 38 1 0 0.603156 5.706067 12.005956 39 1 0 3.225887 5.011015 8.663875 40 1 0 1.551202 6.022743 7.146039 41 1 0 1.956072 8.724111 2.348689 42 1 0 0.382120 10.845208 -1.035092 43 1 0 -1.649666 11.474272 0.339335 44 1 0 -0.919014 11.113364 4.790219 45 1 0 -0.274218 10.127149 6.115125 46 1 0 -0.469648 6.483260 3.607201 47 1 0 -2.246935 6.478131 3.633608 48 1 0 -1.380869 7.396474 2.388573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.924977 0.000000 3 F 8.764159 5.442123 0.000000 4 O 4.695334 4.262942 4.804157 0.000000 5 N 5.477187 3.962044 5.658233 2.851334 0.000000 6 N 5.923878 5.264944 6.316028 3.107070 1.361762 7 N 7.672263 5.471144 5.746158 4.487467 2.200905 8 N 2.570677 5.295425 7.483198 2.825634 4.382190 9 N 9.388216 12.762161 13.296279 9.109985 10.187619 10 C 7.216035 5.956789 6.308518 4.067302 2.090530 11 C 6.662275 4.158413 5.294079 3.799751 1.353999 12 C 4.130779 3.039046 5.849954 2.439761 1.449724 13 C 4.071212 2.898636 4.900076 1.410313 2.517745 14 C 2.861638 3.022049 5.910495 2.451211 3.871154 15 C 3.727456 3.830578 5.638243 2.970569 5.090681 16 C 1.757000 4.247040 7.207498 2.968200 4.275961 17 C 1.728321 6.359403 9.595844 5.048167 5.944596 18 C 2.559764 6.383866 8.862046 4.150704 5.353564 19 C 8.227828 11.642482 12.389190 8.074466 9.185698 20 C 4.004405 7.675463 9.575627 4.833478 6.058454 21 C 4.725373 8.775089 10.941383 6.168570 7.073268 22 C 6.102775 10.006027 11.748992 7.057345 7.980929 23 C 6.799811 10.278261 11.339158 6.858011 8.014601 24 C 6.324576 9.359291 10.025536 5.683483 7.130060 25 C 5.006366 8.033029 9.074780 4.541712 6.103122 26 C 5.297126 2.387170 3.637116 2.363193 3.068971 27 C 6.465731 3.639527 2.355454 2.652552 3.706121 28 C 7.632628 4.094136 1.347989 4.041267 4.737735 29 C 7.869309 3.629980 2.357478 4.957294 5.225658 30 C 6.946280 2.352786 3.618441 4.809344 4.792920 31 C 5.626487 1.365699 4.076744 3.695188 3.754357 32 H 7.984407 7.030897 6.983870 4.796323 3.133328 33 H 6.881940 3.581968 5.039942 4.282139 2.143954 34 H 4.206653 4.813421 5.760284 0.978673 3.149706 35 H 2.844177 2.301607 6.254017 3.368223 4.154374 36 H 2.461932 7.268614 10.675049 6.112989 6.870017 37 H 4.448089 8.785915 11.467724 6.674589 7.338414 38 H 6.799943 10.871095 12.800838 8.083477 8.839494 39 H 7.149820 9.797721 9.865829 5.858258 7.442819 40 H 4.948931 7.407982 8.058473 3.673904 5.584402 41 H 6.615436 4.529393 2.594293 2.254105 3.797335 42 H 8.902090 4.518856 2.596777 6.000622 6.195940 43 H 7.376484 2.558409 4.519869 5.778258 5.525397 44 H 4.221853 2.329187 6.139610 3.373222 2.079008 45 H 3.518547 3.839993 6.803583 2.763489 2.040555 46 H 4.234709 4.671807 5.513103 2.633472 5.205597 47 H 3.466179 4.412522 6.616840 3.956306 5.993970 48 H 4.616774 3.491198 4.922968 3.367946 5.310175 6 7 8 9 10 6 N 0.000000 7 N 2.272927 0.000000 8 N 4.406022 6.426226 0.000000 9 N 9.156301 11.219495 7.659613 0.000000 10 C 1.324237 1.363490 5.700599 9.891518 0.000000 11 C 2.215901 1.321420 5.686367 11.338424 2.090602 12 C 2.439933 3.618063 3.403088 10.105074 3.480745 13 C 3.324634 4.444973 3.010389 10.084347 4.319102 14 C 4.615954 5.940524 2.493293 10.093999 5.746580 15 C 5.761957 6.988556 3.198585 10.413342 6.816661 16 C 4.686624 6.445836 1.304114 8.922170 5.966772 17 C 6.000096 8.051120 2.312895 7.784517 7.318384 18 C 5.204532 7.361491 1.385958 6.884995 6.507205 19 C 8.217623 10.345173 6.512880 1.163539 9.040458 20 C 5.584705 7.840321 2.471995 5.411183 6.794153 21 C 6.515466 8.784370 3.747854 4.844044 7.678389 22 C 7.239691 9.495084 4.895309 3.518395 8.287326 23 C 7.155978 9.358571 5.111827 2.596553 8.103181 24 C 6.312112 8.471474 4.264703 3.522330 7.261611 25 C 5.473504 7.673662 2.879727 4.848483 6.565748 26 C 4.103963 4.458613 4.475957 11.438209 4.745605 27 C 4.491975 4.555674 5.246759 11.629467 4.879315 28 C 5.598681 5.170072 6.598039 12.952855 5.761856 29 C 6.298674 5.667257 7.266436 14.034275 6.456680 30 C 6.029520 5.584974 6.737198 13.887704 6.355916 31 C 5.001732 5.004188 5.405640 12.655194 5.552571 32 H 2.102530 2.153250 6.303948 9.559005 1.081701 33 H 3.245926 2.146860 6.206056 12.300254 3.150565 34 H 3.131594 4.914441 2.015955 8.226470 4.257171 35 H 5.105240 6.202230 3.330277 10.984379 6.181927 36 H 6.868305 8.940114 3.355807 7.735443 8.169276 37 H 6.896188 9.127650 4.089200 5.646786 8.088300 38 H 8.080018 10.316593 5.855059 3.496705 9.096181 39 H 6.562029 8.596931 4.902881 3.504229 7.385130 40 H 5.045636 7.139270 2.528144 5.662158 6.116339 41 H 4.263621 4.571660 5.000268 10.835419 4.647976 42 H 7.252006 6.402397 8.340336 15.040018 7.292410 43 H 6.825105 6.271273 7.490330 14.791319 7.131239 44 H 3.269942 3.983109 4.131601 11.045645 4.132377 45 H 2.509378 4.191078 2.784080 9.290201 3.742371 46 H 5.654962 6.996001 3.028767 9.699777 6.685740 47 H 6.649905 7.977868 3.484394 10.575023 7.769030 48 H 6.131825 7.025794 4.209108 11.385708 7.049684 11 12 13 14 15 11 C 0.000000 12 C 2.543634 0.000000 13 C 3.414283 1.564205 0.000000 14 C 4.848691 2.564610 1.577433 0.000000 15 C 5.953593 3.946769 2.581402 1.543436 0.000000 16 C 5.487772 2.994307 2.546034 1.511018 2.493701 17 C 7.256401 4.832879 4.861733 3.934070 4.692755 18 C 6.700089 4.427154 4.319049 3.692447 4.374717 19 C 10.377501 9.026076 8.998773 8.961535 9.311125 20 C 7.399458 5.407909 5.335584 4.958207 5.510567 21 C 8.408266 6.469819 6.593126 6.178021 6.801630 22 C 9.278813 7.549731 7.662033 7.378478 7.920722 23 C 9.260964 7.732935 7.694992 7.580730 7.978360 24 C 8.350818 6.867029 6.648263 6.626597 6.914107 25 C 7.377855 5.662928 5.387657 5.260840 5.601686 26 C 3.375026 2.532466 1.531877 2.556094 3.023210 27 C 3.768245 3.599600 2.545057 3.646833 3.697233 28 C 4.454769 4.743926 3.823066 4.797183 4.692489 29 C 4.798322 5.105833 4.367768 5.151600 5.130066 30 C 4.489573 4.417604 3.863721 4.446572 4.666789 31 C 3.787117 3.131673 2.573015 3.145780 3.641126 32 H 3.133881 4.467061 5.245146 6.642990 7.661017 33 H 1.081432 2.885851 3.619695 4.945521 5.993322 34 H 4.302595 2.635879 1.937907 2.540217 3.163064 35 H 4.989581 2.762036 2.177712 1.093756 2.159281 36 H 8.177065 5.793054 5.921396 4.970539 5.690294 37 H 8.670746 6.633079 6.889096 6.346027 7.076426 38 H 10.126687 8.418968 8.628414 8.311582 8.898339 39 H 8.579691 7.312039 6.981605 7.099903 7.257948 40 H 6.808096 5.155627 4.657385 4.632169 4.834492 41 H 4.013468 3.836676 2.737670 3.890241 3.854848 42 H 5.631652 6.153900 5.451844 6.203215 6.094562 43 H 5.150084 5.096746 4.710835 5.117675 5.375507 44 H 2.751850 1.091897 2.194925 2.851258 4.265871 45 H 3.313159 1.091127 2.187649 2.731536 4.190603 46 H 6.112690 4.249433 2.802556 2.177842 1.092733 47 H 6.910412 4.741227 3.534299 2.181614 1.094622 48 H 5.953584 4.270202 2.847146 2.183487 1.093513 16 17 18 19 20 16 C 0.000000 17 C 2.447353 0.000000 18 C 2.240275 1.373101 0.000000 19 C 7.767848 6.635088 5.721479 0.000000 20 C 3.609107 2.542613 1.473949 4.247655 0.000000 21 C 4.742935 3.038980 2.510959 3.729425 1.405940 22 C 6.000678 4.420017 3.785773 2.460276 2.431569 23 C 6.351371 5.227251 4.288484 1.433017 2.814642 24 C 5.558108 4.957964 3.775368 2.461837 2.430799 25 C 4.170863 3.775200 2.494852 3.732124 1.405178 26 C 3.893167 6.292580 5.811437 10.379934 6.826809 27 C 4.909240 7.295739 6.623280 10.635486 7.450576 28 C 6.165497 8.587634 7.977091 11.978487 8.833160 29 C 6.613029 9.038584 8.615978 13.020203 9.622501 30 C 5.902398 8.257840 8.016678 12.823491 9.157241 31 C 4.557234 6.894029 6.659180 11.571229 7.821742 32 H 6.737902 7.894754 6.995714 8.801328 7.067484 33 H 5.795227 7.703386 7.276311 11.311383 8.121101 34 H 2.512169 4.280067 3.264238 7.166698 3.861316 35 H 2.122392 4.272259 4.345074 9.838186 5.719227 36 H 3.506954 1.080331 2.213903 6.626150 2.942614 37 H 4.852305 2.749400 2.735925 4.594213 2.164700 38 H 6.890704 5.083491 4.660065 2.678632 3.415119 39 H 6.197440 5.897560 4.644785 2.681658 3.413985 40 H 3.787116 4.045608 2.693792 4.605366 2.153305 41 H 4.932848 7.205145 6.356893 9.884698 6.998879 42 H 7.677836 10.105073 9.692893 14.041164 10.693952 43 H 6.542072 8.808568 8.709404 13.708889 9.924659 44 H 3.431767 5.209623 5.069035 9.951354 6.187120 45 H 2.561853 3.958919 3.573541 8.196685 4.525770 46 H 2.784936 4.831566 4.230952 8.634982 5.131967 47 H 2.698376 4.489084 4.408351 9.464626 5.597987 48 H 3.448680 5.725096 5.433324 10.298740 6.563299 21 22 23 24 25 21 C 0.000000 22 C 1.388015 0.000000 23 C 2.419346 1.405583 0.000000 24 C 2.790824 2.427149 1.404440 0.000000 25 C 2.416662 2.792705 2.420508 1.389290 0.000000 26 C 8.109929 9.156450 9.113878 7.993186 6.775599 27 C 8.792230 9.707308 9.466882 8.234171 7.140714 28 C 10.177529 11.094574 10.832255 9.579041 8.508091 29 C 10.929912 11.946460 11.811362 10.613320 9.461344 30 C 10.399136 11.514205 11.541055 10.437230 9.197886 31 C 9.039295 10.176419 10.261945 9.208654 7.939058 32 H 7.856596 8.295766 8.006867 7.222769 6.721870 33 H 9.158307 10.111019 10.147170 9.218530 8.168131 34 H 5.195600 6.081267 5.917432 4.784123 3.600780 35 H 6.827865 8.100615 8.433866 7.567699 6.188502 36 H 2.935575 4.260437 5.290565 5.297959 4.299341 37 H 1.085650 2.135962 3.397004 3.876211 3.405639 38 H 2.150846 1.085095 2.159148 3.409551 3.877766 39 H 3.875930 3.409783 2.158149 1.085115 2.151108 40 H 3.398526 3.876572 3.402749 2.146053 1.083878 41 H 8.358069 9.158937 8.786987 7.502571 6.510248 42 H 12.007989 13.014264 12.851324 11.633297 10.502392 43 H 11.119363 12.286750 12.397692 11.340625 10.068698 44 H 7.171562 8.327893 8.630292 7.830861 6.591160 45 H 5.487306 6.590628 6.883321 6.141760 4.942713 46 H 6.488242 7.478580 7.365705 6.206286 4.974736 47 H 6.792322 7.951453 8.117723 7.153569 5.840775 48 H 7.868901 8.976566 8.987371 7.872997 6.587045 26 27 28 29 30 26 C 0.000000 27 C 1.399541 0.000000 28 C 2.416573 1.389757 0.000000 29 C 2.836012 2.435488 1.389491 0.000000 30 C 2.452306 2.793822 2.388904 1.394486 0.000000 31 C 1.399297 2.384665 2.728778 2.400208 1.388084 32 H 5.721401 5.726559 6.588282 7.371153 7.368157 33 H 3.202898 3.669520 4.094863 4.142608 3.723218 34 H 3.214741 3.627572 5.016482 5.903789 5.663024 35 H 2.778105 4.060349 5.020934 5.077489 4.121988 36 H 7.346293 8.371527 9.657737 10.077249 9.251660 37 H 8.414262 9.235856 10.606756 11.245195 10.590929 38 H 10.138472 10.734592 12.123802 12.945885 12.467415 39 H 8.211737 8.269368 9.562828 10.690512 10.655428 40 H 5.947196 6.196686 7.543229 8.546891 8.375655 41 H 2.151474 1.082121 2.148913 3.409257 3.875807 42 H 3.920188 3.410727 2.149478 1.084441 2.169670 43 H 3.418438 3.877977 3.388137 2.169794 1.084777 44 H 2.734781 3.979185 4.917003 4.975187 4.045268 45 H 3.475884 4.513969 5.739685 6.156948 5.444235 46 H 3.346132 3.685490 4.768473 5.471603 5.249906 47 H 4.034326 4.761156 5.677036 5.997025 5.438380 48 H 2.691583 3.225119 3.965429 4.272186 3.879241 31 32 33 34 35 31 C 0.000000 32 H 6.595310 0.000000 33 H 3.223920 4.164216 0.000000 34 H 4.459557 4.882546 4.901080 0.000000 35 H 2.848270 7.152226 4.889896 3.533616 0.000000 36 H 7.890893 8.693320 8.631405 5.319948 5.216368 37 H 9.209838 8.333089 9.358306 5.731020 6.842755 38 H 11.114291 9.061505 10.963159 7.107367 8.971355 39 H 9.501735 7.257636 9.469460 5.053319 8.104325 40 H 7.174244 6.343989 7.558687 2.799993 5.643867 41 H 3.373645 5.355367 4.185050 3.185334 4.543184 42 H 3.395845 8.167612 4.907359 6.957069 6.085862 43 H 2.137882 8.164100 4.255039 6.583980 4.590628 44 H 2.805041 5.168477 2.725212 3.637117 2.607958 45 H 4.112894 4.590516 3.812261 2.550965 3.016153 46 H 4.269277 7.424039 6.299800 2.747495 3.067386 47 H 4.455280 8.606551 6.926284 3.979408 2.521026 48 H 3.090449 7.941865 5.828609 3.825414 2.479250 36 37 38 39 40 36 H 0.000000 37 H 2.311205 0.000000 38 H 4.720375 2.461301 0.000000 39 H 6.313331 4.961272 4.304802 0.000000 40 H 4.772318 4.302513 4.961640 2.476285 0.000000 41 H 8.282500 8.912021 10.207927 7.435125 5.520496 42 H 11.139543 12.328477 14.018864 11.670252 9.568376 43 H 9.752532 11.227377 13.208234 11.612178 9.289561 44 H 6.104490 7.196560 9.144546 8.332111 6.129133 45 H 4.867304 5.597893 7.417388 6.702364 4.608806 46 H 5.841189 6.920695 8.502589 6.433851 4.101132 47 H 5.377514 6.973716 8.877799 7.576793 5.193303 48 H 6.718779 8.144233 9.964331 8.141992 5.754795 41 42 43 44 45 41 H 0.000000 42 H 4.292593 0.000000 43 H 4.960064 2.532375 0.000000 44 H 4.464943 5.974873 4.524873 0.000000 45 H 4.596602 7.216093 6.088214 1.773065 0.000000 46 H 3.534032 6.426740 6.081249 4.799930 4.427844 47 H 4.935657 6.912312 6.014182 4.958478 4.833722 48 H 3.591572 5.169466 4.571659 4.449324 4.750627 46 47 48 46 H 0.000000 47 H 1.777491 0.000000 48 H 1.774637 1.773002 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2281379 0.0714756 0.0646385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1099831159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3103.0523624638 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.85D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48125313 A.U. after 15 cycles NFock= 15 Conv=0.85D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.94469 -24.73142 -24.71238 -19.15554 -14.42011 Alpha occ. eigenvalues -- -14.36911 -14.35150 -14.33761 -14.31866 -10.29100 Alpha occ. eigenvalues -- -10.28628 -10.28483 -10.28259 -10.25847 -10.24946 Alpha occ. eigenvalues -- -10.24789 -10.24557 -10.24514 -10.23446 -10.23401 Alpha occ. eigenvalues -- -10.23049 -10.22687 -10.22584 -10.22551 -10.22374 Alpha occ. eigenvalues -- -10.22146 -10.22073 -10.21724 -10.21663 -10.21033 Alpha occ. eigenvalues -- -10.19803 -8.00602 -5.96985 -5.96624 -5.96333 Alpha occ. eigenvalues -- -1.23833 -1.22451 -1.07261 -1.04106 -0.99610 Alpha occ. eigenvalues -- -0.90947 -0.90090 -0.88588 -0.88518 -0.84420 Alpha occ. eigenvalues -- -0.83248 -0.82855 -0.80809 -0.78619 -0.77642 Alpha occ. eigenvalues -- -0.76454 -0.74651 -0.74201 -0.68183 -0.67084 Alpha occ. eigenvalues -- -0.65776 -0.64133 -0.63763 -0.62015 -0.61286 Alpha occ. eigenvalues -- -0.60513 -0.59365 -0.57133 -0.56946 -0.55273 Alpha occ. eigenvalues -- -0.54248 -0.54012 -0.53222 -0.52086 -0.50620 Alpha occ. eigenvalues -- -0.49610 -0.48967 -0.48587 -0.47963 -0.47107 Alpha occ. eigenvalues -- -0.46865 -0.46479 -0.45885 -0.45051 -0.44772 Alpha occ. eigenvalues -- -0.44711 -0.44441 -0.43626 -0.43385 -0.43019 Alpha occ. eigenvalues -- -0.42023 -0.41666 -0.40870 -0.40593 -0.39412 Alpha occ. eigenvalues -- -0.39103 -0.38912 -0.38671 -0.38098 -0.37544 Alpha occ. eigenvalues -- -0.36370 -0.35928 -0.35684 -0.35423 -0.34960 Alpha occ. eigenvalues -- -0.33183 -0.32317 -0.31506 -0.30694 -0.29602 Alpha occ. eigenvalues -- -0.29012 -0.28487 -0.28092 -0.27282 -0.26941 Alpha occ. eigenvalues -- -0.25706 -0.25128 -0.24368 Alpha virt. eigenvalues -- -0.07492 -0.04810 -0.03185 -0.02717 -0.01188 Alpha virt. eigenvalues -- -0.01111 0.01020 0.02242 0.03433 0.05903 Alpha virt. eigenvalues -- 0.06090 0.06961 0.08257 0.09021 0.09474 Alpha virt. eigenvalues -- 0.10091 0.10808 0.11591 0.12132 0.12432 Alpha virt. eigenvalues -- 0.13479 0.13580 0.14144 0.14356 0.15031 Alpha virt. eigenvalues -- 0.15423 0.15632 0.15949 0.16256 0.16819 Alpha virt. eigenvalues -- 0.16924 0.17679 0.18140 0.19151 0.19823 Alpha virt. eigenvalues -- 0.20808 0.21239 0.21789 0.22108 0.23185 Alpha virt. eigenvalues -- 0.24374 0.24479 0.25038 0.25459 0.26417 Alpha virt. eigenvalues -- 0.27367 0.28450 0.28840 0.30020 0.31203 Alpha virt. eigenvalues -- 0.31565 0.32280 0.32450 0.33352 0.34707 Alpha virt. eigenvalues -- 0.35095 0.36579 0.37171 0.38555 0.39517 Alpha virt. eigenvalues -- 0.41485 0.42277 0.42413 0.45936 0.46129 Alpha virt. eigenvalues -- 0.47093 0.47792 0.48373 0.49094 0.49712 Alpha virt. eigenvalues -- 0.50244 0.51009 0.51458 0.51915 0.52082 Alpha virt. eigenvalues -- 0.53059 0.53270 0.53361 0.54203 0.54478 Alpha virt. eigenvalues -- 0.54947 0.55507 0.56120 0.56272 0.56752 Alpha virt. eigenvalues -- 0.56770 0.57404 0.57890 0.57947 0.58207 Alpha virt. eigenvalues -- 0.59123 0.59305 0.59480 0.60456 0.60850 Alpha virt. eigenvalues -- 0.61939 0.62145 0.63397 0.63579 0.64039 Alpha virt. eigenvalues -- 0.64295 0.65188 0.66337 0.66741 0.66938 Alpha virt. eigenvalues -- 0.68133 0.69203 0.69428 0.70017 0.71201 Alpha virt. eigenvalues -- 0.71783 0.72010 0.72632 0.73528 0.74834 Alpha virt. eigenvalues -- 0.75040 0.75645 0.76298 0.76689 0.77098 Alpha virt. eigenvalues -- 0.77560 0.77931 0.78916 0.79573 0.79814 Alpha virt. eigenvalues -- 0.80116 0.80443 0.80978 0.81681 0.82092 Alpha virt. eigenvalues -- 0.82573 0.83176 0.83455 0.83625 0.84322 Alpha virt. eigenvalues -- 0.85018 0.85700 0.86158 0.86486 0.86965 Alpha virt. eigenvalues -- 0.87346 0.87515 0.88069 0.89059 0.90005 Alpha virt. eigenvalues -- 0.90520 0.90738 0.92020 0.92392 0.92806 Alpha virt. eigenvalues -- 0.93729 0.94331 0.94776 0.96033 0.96369 Alpha virt. eigenvalues -- 0.98040 0.98407 0.99426 1.00097 1.00594 Alpha virt. eigenvalues -- 1.01344 1.03085 1.05282 1.06743 1.07735 Alpha virt. eigenvalues -- 1.09003 1.09581 1.10084 1.10480 1.11600 Alpha virt. eigenvalues -- 1.12240 1.13326 1.14865 1.15995 1.16029 Alpha virt. eigenvalues -- 1.17733 1.18678 1.19113 1.19451 1.21036 Alpha virt. eigenvalues -- 1.21496 1.22136 1.23227 1.25546 1.26026 Alpha virt. eigenvalues -- 1.26341 1.27407 1.28129 1.28968 1.30834 Alpha virt. eigenvalues -- 1.31799 1.32946 1.33546 1.34354 1.35038 Alpha virt. eigenvalues -- 1.35563 1.36071 1.36500 1.36902 1.37165 Alpha virt. eigenvalues -- 1.37488 1.38347 1.39081 1.39514 1.41870 Alpha virt. eigenvalues -- 1.42199 1.42473 1.43135 1.44524 1.45288 Alpha virt. eigenvalues -- 1.45937 1.47213 1.48194 1.48917 1.49579 Alpha virt. eigenvalues -- 1.50452 1.51253 1.52267 1.52978 1.53501 Alpha virt. eigenvalues -- 1.55070 1.55645 1.58161 1.58857 1.61224 Alpha virt. eigenvalues -- 1.62002 1.64453 1.65817 1.66820 1.68033 Alpha virt. eigenvalues -- 1.68704 1.71810 1.73508 1.73996 1.74500 Alpha virt. eigenvalues -- 1.75564 1.76067 1.76579 1.77408 1.78467 Alpha virt. eigenvalues -- 1.78873 1.79295 1.80677 1.81003 1.81554 Alpha virt. eigenvalues -- 1.81933 1.82990 1.83059 1.84452 1.84846 Alpha virt. eigenvalues -- 1.85380 1.86772 1.87635 1.88150 1.89345 Alpha virt. eigenvalues -- 1.90106 1.90417 1.91611 1.91976 1.92315 Alpha virt. eigenvalues -- 1.92611 1.93192 1.93674 1.93971 1.94907 Alpha virt. eigenvalues -- 1.95528 1.95831 1.96218 1.96767 1.97296 Alpha virt. eigenvalues -- 1.98824 2.00027 2.01222 2.01696 2.03316 Alpha virt. eigenvalues -- 2.03662 2.04632 2.05216 2.05813 2.06443 Alpha virt. eigenvalues -- 2.07747 2.08361 2.08797 2.09556 2.10002 Alpha virt. eigenvalues -- 2.10401 2.11841 2.12920 2.13419 2.14810 Alpha virt. eigenvalues -- 2.15717 2.16921 2.19258 2.20551 2.21178 Alpha virt. eigenvalues -- 2.21557 2.22517 2.23339 2.24902 2.25046 Alpha virt. eigenvalues -- 2.25814 2.27063 2.27558 2.28159 2.29107 Alpha virt. eigenvalues -- 2.29181 2.30692 2.31013 2.31339 2.31794 Alpha virt. eigenvalues -- 2.33420 2.33718 2.34625 2.34938 2.35523 Alpha virt. eigenvalues -- 2.37737 2.38045 2.38841 2.38912 2.39474 Alpha virt. eigenvalues -- 2.39746 2.41342 2.42515 2.43163 2.44299 Alpha virt. eigenvalues -- 2.45736 2.47029 2.47496 2.48235 2.48576 Alpha virt. eigenvalues -- 2.49070 2.50042 2.50908 2.51785 2.52435 Alpha virt. eigenvalues -- 2.54274 2.55213 2.56314 2.56410 2.57378 Alpha virt. eigenvalues -- 2.57783 2.58441 2.60947 2.61392 2.62696 Alpha virt. eigenvalues -- 2.62966 2.63105 2.63688 2.64203 2.64350 Alpha virt. eigenvalues -- 2.64966 2.67412 2.67498 2.68357 2.68714 Alpha virt. eigenvalues -- 2.70075 2.71446 2.72935 2.74032 2.74374 Alpha virt. eigenvalues -- 2.75766 2.76737 2.78314 2.79716 2.81418 Alpha virt. eigenvalues -- 2.82209 2.83105 2.83187 2.84696 2.86287 Alpha virt. eigenvalues -- 2.87662 2.89321 2.89661 2.91455 2.92854 Alpha virt. eigenvalues -- 2.95071 2.95436 3.00279 3.01617 3.03704 Alpha virt. eigenvalues -- 3.04082 3.05067 3.06723 3.07385 3.10656 Alpha virt. eigenvalues -- 3.12024 3.15770 3.16931 3.17720 3.19759 Alpha virt. eigenvalues -- 3.20772 3.23227 3.25273 3.27273 3.31532 Alpha virt. eigenvalues -- 3.34075 3.34508 3.36452 3.37674 3.43232 Alpha virt. eigenvalues -- 3.44605 3.46163 3.47209 3.48242 3.49188 Alpha virt. eigenvalues -- 3.49995 3.55500 3.56847 3.76334 3.77137 Alpha virt. eigenvalues -- 3.81247 3.92575 4.02377 4.03781 4.04161 Alpha virt. eigenvalues -- 4.07074 4.08997 4.10279 4.12332 4.13114 Alpha virt. eigenvalues -- 4.16833 4.19686 4.21744 4.24312 4.28890 Alpha virt. eigenvalues -- 4.31992 4.35755 4.37518 4.40402 4.41838 Alpha virt. eigenvalues -- 4.42855 4.45323 4.49991 4.61338 4.62006 Alpha virt. eigenvalues -- 4.65215 4.72823 4.83079 4.88587 5.26045 Alpha virt. eigenvalues -- 5.68848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.371697 -0.000067 0.000000 -0.000388 -0.000005 -0.000003 2 F -0.000067 9.104470 0.000000 0.000017 -0.000007 -0.000001 3 F 0.000000 0.000000 9.076122 0.000000 -0.000000 -0.000000 4 O -0.000388 0.000017 0.000000 8.210616 -0.002306 0.002658 5 N -0.000005 -0.000007 -0.000000 -0.002306 6.696520 0.279838 6 N -0.000003 -0.000001 -0.000000 0.002658 0.279838 6.786799 7 N -0.000000 -0.000000 0.000000 -0.000045 -0.075498 -0.060438 8 N -0.081015 -0.000000 0.000000 -0.013347 -0.000020 -0.000040 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000284 -0.108260 0.458908 11 C 0.000000 -0.000013 -0.000000 0.000584 0.366409 -0.102495 12 C 0.001292 -0.006894 0.000000 -0.056070 0.260278 -0.052271 13 C 0.001190 0.001656 -0.000028 0.231652 -0.050312 -0.002425 14 C -0.056276 -0.007333 0.000000 -0.044682 0.003588 0.000009 15 C 0.000499 -0.000122 -0.000000 -0.005868 -0.000078 0.000000 16 C 0.293396 0.000260 -0.000000 -0.010124 0.000111 -0.000053 17 C 0.303584 -0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.075633 0.000000 0.000000 0.000444 -0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003994 0.000000 0.000000 0.000073 -0.000000 -0.000004 21 C 0.000286 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000001 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000056 -0.000000 -0.000000 -0.000103 0.000000 0.000003 26 C -0.000199 -0.059848 0.003447 -0.046033 -0.003001 -0.000060 27 C 0.000003 0.002782 -0.038668 -0.007881 0.001001 0.000022 28 C 0.000000 -0.000046 0.293949 0.000732 -0.000011 0.000001 29 C 0.000000 0.002818 -0.043793 -0.000006 0.000010 0.000000 30 C -0.000001 -0.042736 0.003249 -0.000063 -0.000008 0.000000 31 C -0.000029 0.277130 0.000114 0.002966 -0.001007 -0.000013 32 H 0.000000 -0.000000 -0.000000 0.000002 0.005886 -0.052473 33 H 0.000000 -0.000072 -0.000000 0.000022 -0.048816 0.003666 34 H 0.001009 0.000001 -0.000000 0.280019 -0.000747 0.003313 35 H -0.001735 0.016786 -0.000000 0.003584 0.000008 -0.000002 36 H -0.032084 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000054 -0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000058 0.000000 0.000000 0.000120 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000884 0.015998 -0.000035 0.000006 42 H -0.000000 -0.000020 -0.001049 0.000000 0.000000 -0.000000 43 H 0.000000 0.000027 -0.000019 0.000000 0.000000 0.000000 44 H 0.000125 0.015265 -0.000000 0.003384 -0.032782 0.003183 45 H -0.000522 0.000125 -0.000000 -0.002305 -0.032144 0.005966 46 H 0.000133 -0.000005 0.000000 0.012035 -0.000001 -0.000000 47 H 0.003216 -0.000003 0.000000 0.000169 0.000001 0.000000 48 H -0.000269 0.000038 -0.000000 0.000040 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081015 -0.000000 -0.000000 0.000000 0.001292 2 F -0.000000 -0.000000 0.000000 0.000000 -0.000013 -0.006894 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 4 O -0.000045 -0.013347 -0.000000 0.000284 0.000584 -0.056070 5 N -0.075498 -0.000020 0.000000 -0.108260 0.366409 0.260278 6 N -0.060438 -0.000040 -0.000000 0.458908 -0.102495 -0.052271 7 N 6.705238 0.000000 0.000000 0.448902 0.511703 0.005822 8 N 0.000000 6.955337 -0.000000 0.000000 -0.000003 -0.005116 9 N 0.000000 -0.000000 6.695197 -0.000000 -0.000000 0.000000 10 C 0.448902 0.000000 -0.000000 4.682330 -0.113874 0.008710 11 C 0.511703 -0.000003 -0.000000 -0.113874 4.701808 -0.037358 12 C 0.005822 -0.005116 0.000000 0.008710 -0.037358 5.037115 13 C -0.000020 -0.003079 0.000000 0.000274 -0.003444 0.326573 14 C 0.000000 -0.056780 0.000000 0.000004 0.000099 -0.062756 15 C 0.000000 -0.005319 -0.000000 -0.000000 -0.000000 0.004642 16 C -0.000000 0.405212 0.000000 0.000001 -0.000009 -0.007770 17 C 0.000000 -0.099295 -0.000000 0.000000 0.000000 -0.000069 18 C 0.000000 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-0.000083 -0.000040 -0.000030 35 H 0.000001 0.001002 0.000207 0.005133 -0.003250 -0.003390 36 H -0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000065 0.000000 -0.000000 41 H 0.000010 -0.000027 -0.000018 0.000058 0.000002 -0.000001 42 H -0.006098 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.587740 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.589013 -0.024897 -0.000014 -0.000000 -0.000005 45 H -0.000000 -0.024897 0.566014 -0.000009 -0.000003 -0.000005 46 H 0.000000 -0.000014 -0.000009 0.561667 -0.028600 -0.025918 47 H -0.000000 -0.000000 -0.000003 -0.028600 0.599531 -0.028905 48 H -0.000001 -0.000005 -0.000005 -0.025918 -0.028905 0.579616 Mulliken charges: 1 1 S 0.267725 2 F -0.304194 3 F -0.292440 4 O -0.576144 5 N -0.258610 6 N -0.274088 7 N -0.458264 8 N -0.507519 9 N -0.474804 10 C 0.219377 11 C 0.278926 12 C -0.072216 13 C 0.277035 14 C -0.121793 15 C -0.306899 16 C 0.085922 17 C -0.342670 18 C 0.272298 19 C 0.238267 20 C 0.105369 21 C -0.124438 22 C -0.086868 23 C 0.108886 24 C -0.082874 25 C -0.111382 26 C -0.004791 27 C -0.154395 28 C 0.362187 29 C -0.138459 30 C -0.133689 31 C 0.302075 32 H 0.111852 33 H 0.125041 34 H 0.336689 35 H 0.118268 36 H 0.144491 37 H 0.094503 38 H 0.117507 39 H 0.120395 40 H 0.119725 41 H 0.146699 42 H 0.115423 43 H 0.114705 44 H 0.130545 45 H 0.143778 46 H 0.136086 47 H 0.110564 48 H 0.122202 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.267725 2 F -0.304194 3 F -0.292440 4 O -0.239455 5 N -0.258610 6 N -0.274088 7 N -0.458264 8 N -0.507519 9 N -0.474804 10 C 0.331228 11 C 0.403967 12 C 0.202107 13 C 0.277035 14 C -0.003525 15 C 0.061953 16 C 0.085922 17 C -0.198179 18 C 0.272298 19 C 0.238267 20 C 0.105369 21 C -0.029935 22 C 0.030639 23 C 0.108886 24 C 0.037520 25 C 0.008343 26 C -0.004791 27 C -0.007696 28 C 0.362187 29 C -0.023036 30 C -0.018983 31 C 0.302075 Electronic spatial extent (au): = 100092.9804 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.9594 Y= 0.2955 Z= -2.5941 Tot= 8.3767 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.9457 YY= -196.4983 ZZ= -221.4606 XY= -64.8199 XZ= -62.3418 YZ= -8.0973 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0225 YY= 8.4699 ZZ= -16.4924 XY= -64.8199 XZ= -62.3418 YZ= -8.0973 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -258.4917 YYY= -5046.5002 ZZZ= -3717.0602 XYY= -702.0414 XXY= -1650.6970 XXZ= -1170.8843 XZZ= -741.5758 YZZ= -1557.8652 YYZ= -1203.9931 XYZ= -375.7436 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4055.2238 YYYY= -92165.1755 ZZZZ= -56372.3733 XXXY= -1924.6570 XXXZ= -2493.9913 YYYX= -8643.1589 YYYZ= -26772.2783 ZZZX= -9739.4543 ZZZY= -23662.0105 XXYY= -15873.2097 XXZZ= -10385.1570 YYZZ= -21837.6005 XXYZ= -8265.2741 YYXZ= -3490.8019 ZZXY= -3899.4469 N-N= 3.103052362464D+03 E-N=-1.040710827581D+04 KE= 1.781555117908D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007319 0.000407385 -0.000694846 2 9 0.000346673 -0.000375385 0.000772366 3 9 -0.000035241 0.000005842 0.000076480 4 8 -0.001238315 -0.000997298 0.003963064 5 7 0.000055204 -0.000802914 -0.000006829 6 7 -0.000672273 -0.001089676 -0.000151901 7 7 -0.000196911 -0.000172806 -0.000231348 8 7 0.000604944 0.000404574 -0.000804861 9 7 -0.000189294 0.000117188 -0.000173316 10 6 0.001367105 -0.000255303 0.000906858 11 6 -0.001466685 0.000360852 -0.001988330 12 6 -0.000642986 0.000475199 0.000190882 13 6 0.000523108 -0.000246718 0.000129946 14 6 -0.000364222 0.000427972 -0.000476200 15 6 0.000147923 -0.000092125 -0.000065689 16 6 -0.000095387 0.000225906 -0.000570250 17 6 -0.000446803 -0.000065006 0.000463872 18 6 0.000858155 -0.000114003 0.000187910 19 6 -0.000017171 0.000012246 -0.000019857 20 6 -0.000192089 0.000133691 -0.000169418 21 6 -0.000433341 0.000210542 0.000186777 22 6 -0.000156667 -0.000007882 0.000405811 23 6 -0.000215147 0.000135053 -0.000209845 24 6 0.000345653 -0.000088831 -0.000210974 25 6 0.000189191 0.000069981 -0.000468555 26 6 0.000379493 0.000139067 0.000204634 27 6 0.000017590 -0.000159695 0.000858223 28 6 -0.000102192 0.000010920 0.000315838 29 6 -0.000198029 0.000295375 -0.000339601 30 6 -0.000150457 0.000185913 -0.000062316 31 6 0.000019628 -0.000125536 0.000472155 32 1 -0.000323614 -0.000093559 -0.000131806 33 1 -0.000267143 -0.000824500 0.000080544 34 1 0.000625707 0.001126773 -0.003035021 35 1 0.000526014 0.000243700 -0.000146307 36 1 0.000444232 -0.000055901 -0.000205088 37 1 0.000433574 -0.000130030 -0.000129137 38 1 0.000050119 0.000029402 -0.000350762 39 1 -0.000320011 0.000134824 0.000097347 40 1 -0.000127347 0.000059577 0.000165011 41 1 -0.000291930 0.000293831 -0.000230809 42 1 0.000134987 -0.000257489 0.000509478 43 1 0.000281072 -0.000320534 0.000479432 44 1 0.000075108 -0.000628058 -0.000284851 45 1 -0.000077811 -0.000465064 -0.000418483 46 1 -0.000086165 0.001004978 0.000341810 47 1 0.000595162 0.000564331 0.000094474 48 1 0.000293908 0.000293189 0.000673491 ------------------------------------------------------------------- Cartesian Forces: Max 0.003963064 RMS 0.000620875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006177830 RMS 0.000918284 Search for a local minimum. Step number 1 out of a maximum of 288 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 0.00230 0.00344 0.00620 Eigenvalues --- 0.01034 0.01111 0.01149 0.01368 0.01555 Eigenvalues --- 0.01599 0.01606 0.01652 0.01652 0.01737 Eigenvalues --- 0.01918 0.02018 0.02022 0.02086 0.02093 Eigenvalues --- 0.02112 0.02114 0.02129 0.02130 0.02155 Eigenvalues --- 0.02161 0.02164 0.02168 0.02169 0.02189 Eigenvalues --- 0.02194 0.02208 0.02219 0.02226 0.02287 Eigenvalues --- 0.02395 0.02454 0.02488 0.03895 0.04140 Eigenvalues --- 0.04646 0.04980 0.05357 0.05527 0.05547 Eigenvalues --- 0.05798 0.05961 0.07208 0.09628 0.12917 Eigenvalues --- 0.15995 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16232 Eigenvalues --- 0.16741 0.17338 0.17900 0.22000 0.22031 Eigenvalues --- 0.22381 0.22963 0.23133 0.23500 0.23674 Eigenvalues --- 0.23969 0.24000 0.24602 0.24983 0.24992 Eigenvalues --- 0.24996 0.24997 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25444 0.26478 0.28217 Eigenvalues --- 0.29251 0.29339 0.31248 0.32061 0.34284 Eigenvalues --- 0.34382 0.34410 0.34499 0.34594 0.34683 Eigenvalues --- 0.35272 0.35320 0.35383 0.35386 0.35423 Eigenvalues --- 0.35463 0.35530 0.35739 0.35790 0.35822 Eigenvalues --- 0.35954 0.38281 0.40559 0.41148 0.41841 Eigenvalues --- 0.42306 0.42691 0.43953 0.44740 0.44773 Eigenvalues --- 0.46048 0.46063 0.46078 0.46370 0.46371 Eigenvalues --- 0.47212 0.47530 0.47560 0.48333 0.50265 Eigenvalues --- 0.51643 0.51812 0.52840 0.55451 0.57459 Eigenvalues --- 0.60880 0.63311 1.25506 RFO step: Lambda=-1.42950448D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10215132 RMS(Int)= 0.00103828 Iteration 2 RMS(Cart)= 0.00312685 RMS(Int)= 0.00005590 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00005589 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32025 -0.00043 0.00000 -0.00156 -0.00153 3.31872 R2 3.26605 0.00069 0.00000 0.00236 0.00235 3.26840 R3 2.58080 0.00002 0.00000 0.00004 0.00004 2.58083 R4 2.54733 -0.00007 0.00000 -0.00013 -0.00013 2.54720 R5 2.66511 -0.00039 0.00000 -0.00089 -0.00089 2.66421 R6 1.84942 -0.00328 0.00000 -0.00634 -0.00634 1.84308 R7 2.57336 -0.00027 0.00000 -0.00066 -0.00063 2.57273 R8 2.55869 -0.00061 0.00000 -0.00129 -0.00125 2.55744 R9 2.73958 -0.00280 0.00000 -0.00728 -0.00728 2.73230 R10 2.50245 0.00047 0.00000 0.00085 0.00082 2.50326 R11 2.57662 0.00125 0.00000 0.00258 0.00254 2.57916 R12 2.49712 0.00041 0.00000 0.00070 0.00070 2.49782 R13 2.46442 -0.00104 0.00000 -0.00171 -0.00168 2.46274 R14 2.61908 -0.00099 0.00000 -0.00214 -0.00215 2.61694 R15 2.19877 -0.00028 0.00000 -0.00022 -0.00022 2.19855 R16 2.04412 -0.00035 0.00000 -0.00097 -0.00097 2.04315 R17 2.04361 -0.00022 0.00000 -0.00062 -0.00062 2.04299 R18 2.95592 -0.00395 0.00000 -0.01483 -0.01483 2.94109 R19 2.06339 -0.00036 0.00000 -0.00104 -0.00104 2.06235 R20 2.06193 -0.00024 0.00000 -0.00070 -0.00070 2.06123 R21 2.98092 -0.00397 0.00000 -0.01552 -0.01552 2.96539 R22 2.89483 -0.00298 0.00000 -0.01012 -0.01012 2.88471 R23 2.91667 -0.00205 0.00000 -0.00724 -0.00724 2.90943 R24 2.85541 -0.00287 0.00000 -0.00915 -0.00915 2.84626 R25 2.06690 -0.00025 0.00000 -0.00072 -0.00072 2.06618 R26 2.06497 -0.00058 0.00000 -0.00167 -0.00167 2.06330 R27 2.06854 -0.00078 0.00000 -0.00227 -0.00227 2.06627 R28 2.06644 -0.00057 0.00000 -0.00165 -0.00165 2.06479 R29 2.59478 0.00037 0.00000 0.00085 0.00082 2.59561 R30 2.04153 -0.00039 0.00000 -0.00107 -0.00107 2.04046 R31 2.78536 -0.00124 0.00000 -0.00351 -0.00351 2.78186 R32 2.70801 -0.00031 0.00000 -0.00076 -0.00076 2.70725 R33 2.65684 -0.00018 0.00000 -0.00040 -0.00040 2.65644 R34 2.65540 -0.00015 0.00000 -0.00035 -0.00035 2.65505 R35 2.62297 -0.00034 0.00000 -0.00071 -0.00071 2.62225 R36 2.05158 -0.00047 0.00000 -0.00131 -0.00131 2.05027 R37 2.65617 -0.00000 0.00000 0.00001 0.00001 2.65618 R38 2.05053 -0.00035 0.00000 -0.00100 -0.00100 2.04953 R39 2.65401 -0.00004 0.00000 -0.00007 -0.00007 2.65393 R40 2.62538 -0.00042 0.00000 -0.00088 -0.00088 2.62450 R41 2.05057 -0.00036 0.00000 -0.00101 -0.00101 2.04956 R42 2.04823 -0.00018 0.00000 -0.00051 -0.00051 2.04772 R43 2.64475 -0.00117 0.00000 -0.00264 -0.00263 2.64211 R44 2.64429 -0.00174 0.00000 -0.00395 -0.00395 2.64034 R45 2.62626 -0.00032 0.00000 -0.00060 -0.00060 2.62566 R46 2.04491 -0.00047 0.00000 -0.00130 -0.00130 2.04361 R47 2.62576 0.00029 0.00000 0.00077 0.00077 2.62653 R48 2.63520 0.00009 0.00000 0.00028 0.00028 2.63548 R49 2.04930 -0.00055 0.00000 -0.00153 -0.00153 2.04776 R50 2.62310 -0.00064 0.00000 -0.00141 -0.00141 2.62169 R51 2.04993 -0.00057 0.00000 -0.00160 -0.00160 2.04833 A1 1.55686 -0.00078 0.00000 -0.00274 -0.00269 1.55417 A2 1.86811 0.00055 0.00000 0.00340 0.00340 1.87151 A3 1.90870 0.00158 0.00000 0.00550 0.00539 1.91409 A4 2.10113 0.00051 0.00000 0.00192 0.00166 2.10280 A5 2.27278 -0.00212 0.00000 -0.00859 -0.00883 2.26395 A6 1.78377 -0.00060 0.00000 -0.00237 -0.00231 1.78145 A7 1.78482 0.00043 0.00000 0.00258 0.00258 1.78740 A8 1.96765 -0.00034 0.00000 -0.00219 -0.00212 1.96553 A9 2.01550 -0.00042 0.00000 -0.00119 -0.00122 2.01428 A10 2.12060 0.00011 0.00000 0.00003 0.00003 2.12064 A11 2.14705 0.00030 0.00000 0.00121 0.00121 2.14827 A12 1.93197 -0.00100 0.00000 -0.00456 -0.00452 1.92745 A13 2.14624 -0.00026 0.00000 -0.00237 -0.00244 2.14381 A14 2.20494 0.00126 0.00000 0.00703 0.00697 2.21191 A15 1.97666 -0.00618 0.00000 -0.03052 -0.03059 1.94607 A16 1.90161 0.00208 0.00000 0.00403 0.00376 1.90537 A17 1.84991 0.00247 0.00000 0.01599 0.01602 1.86594 A18 1.92311 0.00109 0.00000 -0.00201 -0.00215 1.92096 A19 1.91395 0.00132 0.00000 0.00750 0.00763 1.92158 A20 1.89585 -0.00059 0.00000 0.00694 0.00686 1.90271 A21 1.92172 -0.00004 0.00000 0.00034 0.00037 1.92209 A22 1.92211 -0.00027 0.00000 0.00361 0.00359 1.92570 A23 1.86406 0.00093 0.00000 0.00965 0.00965 1.87370 A24 1.91004 0.00062 0.00000 0.00005 0.00002 1.91006 A25 1.91563 -0.00138 0.00000 -0.01323 -0.01323 1.90240 A26 1.92995 0.00012 0.00000 -0.00035 -0.00040 1.92955 A27 1.94793 -0.00071 0.00000 -0.01066 -0.01078 1.93715 A28 1.93787 -0.00213 0.00000 -0.02141 -0.02146 1.91640 A29 1.88237 0.00086 0.00000 0.00784 0.00796 1.89033 A30 1.91027 0.00161 0.00000 0.00305 0.00272 1.91299 A31 1.89765 0.00002 0.00000 0.01117 0.01114 1.90879 A32 1.88612 0.00041 0.00000 0.01150 0.01150 1.89761 A33 1.92399 -0.00117 0.00000 -0.00836 -0.00838 1.91561 A34 1.92724 0.00003 0.00000 0.00146 0.00146 1.92870 A35 1.93097 -0.00045 0.00000 -0.00292 -0.00294 1.92803 A36 1.89727 0.00062 0.00000 0.00419 0.00419 1.90146 A37 1.89421 0.00056 0.00000 0.00096 0.00093 1.89514 A38 1.88926 0.00046 0.00000 0.00503 0.00503 1.89429 A39 1.97935 0.00108 0.00000 0.00407 0.00397 1.98332 A40 2.13042 0.00175 0.00000 0.00749 0.00728 2.13770 A41 2.17305 -0.00283 0.00000 -0.01069 -0.01090 2.16215 A42 1.93257 -0.00010 0.00000 0.00017 0.00014 1.93272 A43 2.10673 0.00036 0.00000 0.00190 0.00191 2.10863 A44 2.24360 -0.00026 0.00000 -0.00194 -0.00193 2.24166 A45 1.98827 0.00015 0.00000 0.00065 0.00064 1.98890 A46 2.08721 -0.00099 0.00000 -0.00394 -0.00394 2.08327 A47 2.20761 0.00084 0.00000 0.00333 0.00334 2.21095 A48 2.11780 0.00030 0.00000 0.00118 0.00118 2.11898 A49 2.09609 -0.00086 0.00000 -0.00343 -0.00344 2.09265 A50 2.06929 0.00056 0.00000 0.00227 0.00226 2.07155 A51 2.11159 -0.00031 0.00000 -0.00132 -0.00132 2.11026 A52 2.09601 0.00020 0.00000 0.00094 0.00094 2.09695 A53 2.07542 0.00011 0.00000 0.00037 0.00037 2.07579 A54 2.09440 -0.00019 0.00000 -0.00073 -0.00073 2.09367 A55 2.10054 0.00008 0.00000 0.00025 0.00025 2.10078 A56 2.08821 0.00011 0.00000 0.00047 0.00047 2.08869 A57 2.09713 -0.00020 0.00000 -0.00086 -0.00086 2.09627 A58 2.10074 -0.00021 0.00000 -0.00088 -0.00088 2.09985 A59 2.08532 0.00041 0.00000 0.00174 0.00174 2.08706 A60 2.09591 -0.00023 0.00000 -0.00096 -0.00096 2.09495 A61 2.08823 0.00015 0.00000 0.00071 0.00071 2.08894 A62 2.09905 0.00008 0.00000 0.00025 0.00025 2.09929 A63 2.10982 -0.00024 0.00000 -0.00102 -0.00101 2.10881 A64 2.08094 -0.00000 0.00000 -0.00022 -0.00022 2.08072 A65 2.09240 0.00024 0.00000 0.00124 0.00124 2.09365 A66 2.10196 0.00167 0.00000 0.00677 0.00672 2.10868 A67 2.14143 -0.00297 0.00000 -0.01169 -0.01172 2.12970 A68 2.03966 0.00130 0.00000 0.00469 0.00468 2.04434 A69 2.09578 -0.00083 0.00000 -0.00369 -0.00368 2.09210 A70 2.08856 0.00048 0.00000 0.00224 0.00224 2.09080 A71 2.09883 0.00035 0.00000 0.00143 0.00143 2.10026 A72 2.07182 -0.00006 0.00000 -0.00050 -0.00050 2.07132 A73 2.07506 0.00006 0.00000 -0.00005 -0.00005 2.07501 A74 2.13630 0.00000 0.00000 0.00055 0.00055 2.13685 A75 2.06308 0.00003 0.00000 0.00079 0.00078 2.06386 A76 2.09698 -0.00023 0.00000 -0.00175 -0.00175 2.09523 A77 2.12313 0.00021 0.00000 0.00096 0.00096 2.12409 A78 2.08072 -0.00043 0.00000 -0.00177 -0.00177 2.07895 A79 2.12286 0.00052 0.00000 0.00277 0.00277 2.12564 A80 2.07960 -0.00009 0.00000 -0.00100 -0.00100 2.07860 A81 2.08367 -0.00116 0.00000 -0.00445 -0.00446 2.07922 A82 2.04869 0.00122 0.00000 0.00501 0.00501 2.05369 A83 2.15083 -0.00006 0.00000 -0.00057 -0.00057 2.15026 A84 3.13962 -0.00000 0.00000 -0.00008 -0.00008 3.13954 A85 3.14442 -0.00000 0.00000 -0.00006 -0.00006 3.14435 D1 -0.00067 -0.00002 0.00000 -0.00612 -0.00615 -0.00682 D2 3.11304 0.00036 0.00000 0.02695 0.02718 3.14022 D3 0.00675 0.00008 0.00000 0.00605 0.00608 0.01283 D4 -3.11108 -0.00001 0.00000 0.00063 0.00062 -3.11046 D5 1.16727 0.00056 0.00000 0.00389 0.00388 1.17115 D6 -0.94057 -0.00001 0.00000 0.00128 0.00130 -0.93927 D7 -3.03695 -0.00057 0.00000 -0.00611 -0.00612 -3.04308 D8 0.00300 0.00015 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0.00443 0.00444 -0.00119 D27 -3.11855 -0.00052 0.00000 -0.02992 -0.02977 3.13487 D28 0.01114 0.00011 0.00000 0.00039 0.00041 0.01155 D29 3.13872 0.00015 0.00000 0.00338 0.00337 -3.14110 D30 0.87197 0.00062 0.00000 0.06604 0.06598 0.93795 D31 2.98704 0.00066 0.00000 0.07076 0.07069 3.05773 D32 -1.17523 0.00033 0.00000 0.06197 0.06192 -1.11331 D33 3.00687 -0.00025 0.00000 0.04820 0.04827 3.05514 D34 -1.16125 -0.00021 0.00000 0.05293 0.05297 -1.10827 D35 0.95967 -0.00054 0.00000 0.04414 0.04420 1.00387 D36 -1.19035 0.00053 0.00000 0.06020 0.06021 -1.13015 D37 0.92472 0.00057 0.00000 0.06492 0.06491 0.98963 D38 3.04564 0.00024 0.00000 0.05613 0.05614 3.10178 D39 -1.04384 -0.00015 0.00000 0.03789 0.03781 -1.00603 D40 1.09267 -0.00009 0.00000 0.01900 0.01910 1.11177 D41 -3.12714 -0.00029 0.00000 0.02551 0.02551 -3.10164 D42 3.12451 -0.00032 0.00000 0.03515 0.03505 -3.12363 D43 -1.02217 -0.00027 0.00000 0.01626 0.01634 -1.00582 D44 1.04121 -0.00047 0.00000 0.02276 0.02275 1.06396 D45 1.01225 0.00091 0.00000 0.05179 0.05171 1.06396 D46 -3.13442 0.00097 0.00000 0.03291 0.03300 -3.10142 D47 -1.07105 0.00077 0.00000 0.03941 0.03941 -1.03164 D48 -0.02489 0.00008 0.00000 -0.00471 -0.00467 -0.02956 D49 3.13503 0.00030 0.00000 0.01054 0.01055 -3.13761 D50 2.05802 -0.00018 0.00000 -0.00594 -0.00595 2.05207 D51 -1.06524 0.00003 0.00000 0.00931 0.00927 -1.05598 D52 -2.11622 -0.00023 0.00000 -0.01472 -0.01470 -2.13092 D53 1.04369 -0.00002 0.00000 0.00053 0.00052 1.04421 D54 1.00616 -0.00104 0.00000 -0.01854 -0.01854 0.98762 D55 3.10286 -0.00099 0.00000 -0.01777 -0.01778 3.08507 D56 -1.08912 -0.00069 0.00000 -0.01244 -0.01246 -1.10158 D57 -1.14610 0.00102 0.00000 0.01387 0.01391 -1.13219 D58 0.95060 0.00106 0.00000 0.01464 0.01467 0.96527 D59 3.04180 0.00137 0.00000 0.01997 0.02000 3.06180 D60 3.08040 -0.00040 0.00000 -0.00818 -0.00819 3.07221 D61 -1.10609 -0.00035 0.00000 -0.00741 -0.00743 -1.11352 D62 0.98512 -0.00005 0.00000 -0.00208 -0.00211 0.98301 D63 2.36600 0.00038 0.00000 0.01816 0.01816 2.38415 D64 -0.80664 0.00088 0.00000 0.05527 0.05522 -0.75142 D65 -1.75899 -0.00084 0.00000 -0.00781 -0.00780 -1.76679 D66 1.35155 -0.00034 0.00000 0.02930 0.02927 1.38082 D67 0.30489 0.00032 0.00000 0.01392 0.01398 0.31887 D68 -2.86775 0.00082 0.00000 0.05103 0.05105 -2.81670 D69 -0.01140 -0.00012 0.00000 -0.00503 -0.00507 -0.01647 D70 -3.13784 -0.00015 0.00000 -0.00819 -0.00821 3.13714 D71 3.10407 -0.00001 0.00000 0.00100 0.00099 3.10507 D72 -0.02236 -0.00004 0.00000 -0.00216 -0.00216 -0.02452 D73 2.88869 -0.00003 0.00000 -0.00161 -0.00160 2.88710 D74 -0.25710 0.00005 0.00000 0.00282 0.00283 -0.25427 D75 -0.26883 0.00001 0.00000 0.00175 0.00174 -0.26709 D76 2.86856 0.00009 0.00000 0.00618 0.00617 2.87473 D77 3.12638 0.00004 0.00000 0.00233 0.00234 3.12872 D78 -0.03512 0.00002 0.00000 0.00145 0.00145 -0.03367 D79 -0.01107 -0.00004 0.00000 -0.00202 -0.00202 -0.01309 D80 3.11061 -0.00006 0.00000 -0.00291 -0.00291 3.10770 D81 -3.12909 -0.00006 0.00000 -0.00277 -0.00276 -3.13185 D82 0.00616 -0.00004 0.00000 -0.00206 -0.00206 0.00410 D83 0.00842 0.00003 0.00000 0.00154 0.00154 0.00996 D84 -3.13952 0.00005 0.00000 0.00225 0.00225 -3.13728 D85 0.00567 0.00002 0.00000 0.00109 0.00109 0.00676 D86 3.13801 0.00000 0.00000 0.00021 0.00021 3.13823 D87 -3.11624 0.00004 0.00000 0.00196 0.00196 -3.11428 D88 0.01610 0.00002 0.00000 0.00108 0.00108 0.01718 D89 3.14157 -0.00001 0.00000 -0.00055 -0.00056 3.14102 D90 0.00254 0.00000 0.00000 0.00034 0.00033 0.00287 D91 0.00916 0.00001 0.00000 0.00032 0.00032 0.00948 D92 -3.12987 0.00002 0.00000 0.00121 0.00121 -3.12866 D93 3.13901 0.00000 0.00000 0.00008 0.00008 3.13909 D94 -0.00067 -0.00000 0.00000 -0.00003 -0.00003 -0.00070 D95 -0.00515 -0.00002 0.00000 -0.00081 -0.00081 -0.00596 D96 3.13836 -0.00002 0.00000 -0.00093 -0.00093 3.13743 D97 -0.00041 0.00000 0.00000 -0.00014 -0.00014 -0.00055 D98 -3.13561 -0.00002 0.00000 -0.00085 -0.00084 -3.13646 D99 3.13926 0.00000 0.00000 -0.00002 -0.00002 3.13923 D100 0.00405 -0.00002 0.00000 -0.00073 -0.00073 0.00333 D101 -3.12606 0.00023 0.00000 0.01153 0.01162 -3.11444 D102 0.00933 0.00016 0.00000 0.00894 0.00901 0.01834 D103 -0.00175 -0.00002 0.00000 -0.00303 -0.00305 -0.00480 D104 3.13364 -0.00010 0.00000 -0.00562 -0.00565 3.12798 D105 -0.01417 -0.00009 0.00000 -0.00752 -0.00748 -0.02165 D106 3.12518 -0.00019 0.00000 -0.01177 -0.01170 3.11348 D107 -3.13805 0.00012 0.00000 0.00719 0.00717 -3.13088 D108 0.00130 0.00002 0.00000 0.00294 0.00295 0.00425 D109 -3.14020 -0.00002 0.00000 -0.00033 -0.00033 -3.14053 D110 0.00108 0.00001 0.00000 0.00129 0.00130 0.00238 D111 0.00763 0.00005 0.00000 0.00228 0.00229 0.00993 D112 -3.13427 0.00008 0.00000 0.00389 0.00392 -3.13035 D113 3.14145 0.00004 0.00000 0.00237 0.00238 -3.13936 D114 -0.00156 0.00001 0.00000 0.00062 0.00063 -0.00093 D115 0.00017 0.00000 0.00000 0.00075 0.00075 0.00092 D116 3.14035 -0.00002 0.00000 -0.00100 -0.00100 3.13934 D117 -0.00065 -0.00001 0.00000 -0.00091 -0.00092 -0.00157 D118 -3.14104 -0.00004 0.00000 -0.00267 -0.00267 3.13948 D119 -3.14081 0.00002 0.00000 0.00087 0.00087 -3.13994 D120 0.00199 -0.00001 0.00000 -0.00089 -0.00088 0.00111 D121 3.13930 -0.00010 0.00000 -0.00516 -0.00514 3.13416 D122 -0.00010 0.00000 0.00000 -0.00098 -0.00097 -0.00106 D123 -0.00347 -0.00007 0.00000 -0.00344 -0.00344 -0.00691 D124 3.14032 0.00003 0.00000 0.00073 0.00073 3.14105 Item Value Threshold Converged? Maximum Force 0.006178 0.000002 NO RMS Force 0.000918 0.000001 NO Maximum Displacement 0.387729 0.000006 NO RMS Displacement 0.102437 0.000004 NO Predicted change in Energy=-7.598176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.032442 7.888687 6.632582 2 9 0 -2.011264 10.821273 2.893539 3 9 0 2.365388 9.531826 -0.070663 4 8 0 1.067920 8.332034 4.418963 5 7 0 1.134695 11.088143 5.102574 6 7 0 2.158413 10.773072 5.942941 7 7 0 2.764602 12.443723 4.525011 8 7 0 -0.520572 7.358412 6.467931 9 7 0 3.805973 4.411151 12.041911 10 6 0 3.103400 11.617376 5.557065 11 6 0 1.522171 12.076431 4.263122 12 6 0 -0.101900 10.339843 5.140234 13 6 0 -0.066175 9.129381 4.162610 14 6 0 -1.376986 8.283283 4.330950 15 6 0 -1.367452 7.059734 3.396485 16 6 0 -1.509562 7.826698 5.760118 17 6 0 -2.233826 7.225183 8.015825 18 6 0 -0.901554 7.016682 7.754712 19 6 0 3.012154 4.857165 11.317708 20 6 0 0.101787 6.471626 8.683842 21 6 0 -0.145412 6.393161 10.065437 22 6 0 0.801869 5.863475 10.930092 23 6 0 2.031599 5.403951 10.427812 24 6 0 2.293038 5.488474 9.050550 25 6 0 1.337101 6.016847 8.192737 26 6 0 0.056370 9.649037 2.732504 27 6 0 1.172884 9.337971 1.950551 28 6 0 1.279448 9.848102 0.662547 29 6 0 0.309320 10.672348 0.104615 30 6 0 -0.807393 10.993247 0.875963 31 6 0 -0.909916 10.480930 2.161158 32 1 0 4.071543 11.639938 6.037852 33 1 0 0.877550 12.478483 3.493965 34 1 0 0.944365 7.928125 5.298074 35 1 0 -2.230936 8.920406 4.085358 36 1 0 -2.781463 7.013152 8.921929 37 1 0 -1.078573 6.766472 10.474068 38 1 0 0.603148 5.810033 11.994957 39 1 0 3.242876 5.137988 8.661600 40 1 0 1.538218 6.077094 7.129662 41 1 0 1.953296 8.707839 2.354757 42 1 0 0.432854 11.050385 -0.903392 43 1 0 -1.597320 11.632539 0.498830 44 1 0 -0.930058 11.003110 4.884748 45 1 0 -0.229956 9.990020 6.165403 46 1 0 -0.478563 6.455505 3.588636 47 1 0 -2.256780 6.445224 3.560938 48 1 0 -1.353243 7.377432 2.351149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.860382 0.000000 3 F 8.761848 5.440979 0.000000 4 O 4.680773 4.243183 4.824900 0.000000 5 N 5.471972 3.853324 5.540678 2.840408 0.000000 6 N 5.978315 5.165983 6.143856 3.077393 1.361428 7 N 7.667850 5.301220 5.455157 4.449265 2.197219 8 N 2.572507 5.195175 7.470322 2.769389 4.302906 9 N 9.387119 12.594547 13.229174 8.998867 9.993615 10 C 7.260057 5.821335 6.046942 4.028886 2.088648 11 C 6.625408 3.992034 5.095853 3.775067 1.353340 12 C 4.101627 2.987488 5.821842 2.433106 1.445869 13 C 4.054482 2.873397 4.898476 1.409840 2.482412 14 C 2.862473 2.984938 5.910873 2.446975 3.843330 15 C 3.732517 3.849237 5.662724 2.931765 5.039797 16 C 1.756189 4.175699 7.205602 2.949148 4.249880 17 C 1.729563 6.262524 9.584605 5.006402 5.895458 18 C 2.561299 6.271951 8.845075 4.090991 5.268486 19 C 8.226644 11.479196 12.327439 7.965391 8.998768 20 C 4.004887 7.544005 9.546207 4.752234 5.933347 21 C 4.728217 8.632827 10.903938 6.092132 6.950650 22 C 6.105081 9.852901 11.701197 6.968456 7.833767 23 C 6.798690 10.122123 11.285776 6.753415 7.840448 24 C 6.322051 9.212738 9.977498 5.571208 6.948710 25 C 5.003077 7.897820 9.038597 4.435530 5.942064 26 C 5.277330 2.382264 3.633600 2.366828 2.975070 27 C 6.458065 3.637060 2.354772 2.667580 3.605525 28 C 7.620566 4.093064 1.347922 4.056336 4.612211 29 C 7.844138 3.631169 2.357738 4.966501 5.082688 30 C 6.908531 2.355736 3.619171 4.811622 4.652414 31 C 5.587350 1.365718 4.075468 3.691513 3.633327 32 H 8.055569 6.896191 6.683492 4.752345 3.131182 33 H 6.797440 3.384096 4.858294 4.252635 2.141680 34 H 4.194933 4.784123 5.780527 0.975318 3.171775 35 H 2.862727 2.254326 6.226760 3.367480 4.130531 36 H 2.463871 7.171923 10.663044 6.069094 6.821240 37 H 4.453536 8.647297 11.432384 6.612316 7.240742 38 H 6.803924 10.713705 12.748977 7.998262 8.697467 39 H 7.145829 9.652785 9.814694 5.738671 7.246754 40 H 4.941649 7.283598 8.028952 3.557223 5.420566 41 H 6.620301 4.524889 2.594501 2.277293 3.726452 42 H 8.876684 4.521382 2.595024 6.010008 6.046952 43 H 7.327955 2.562057 4.521104 5.776182 5.380960 44 H 4.144222 2.273100 6.130313 3.368013 2.077951 45 H 3.533806 3.816953 6.770102 2.735590 2.048842 46 H 4.223970 4.678918 5.562579 2.569516 5.133804 47 H 3.481413 4.433454 6.639283 3.917893 5.952767 48 H 4.627285 3.547847 4.933031 3.324026 5.246861 6 7 8 9 10 6 N 0.000000 7 N 2.273559 0.000000 8 N 4.371781 6.358278 0.000000 9 N 8.965820 11.050360 7.646868 0.000000 10 C 1.324671 1.364833 5.665830 9.719903 0.000000 11 C 2.219311 1.321789 5.594075 11.157142 2.094112 12 C 2.437425 3.608551 3.290440 9.902222 3.475599 13 C 3.289390 4.373728 2.942331 9.966875 4.263899 14 C 4.614825 5.873642 2.481032 10.065554 5.717814 15 C 5.718832 6.880027 3.200030 10.417423 6.740083 16 C 4.708352 6.411777 1.303223 8.909646 5.974102 17 C 6.014659 8.025162 2.312783 7.785069 7.336405 18 C 5.172657 7.302359 1.384822 6.879656 6.483495 19 C 8.038342 10.186161 6.500518 1.163420 8.882218 20 C 5.499516 7.749348 2.466573 5.407696 6.727938 21 C 6.440978 8.704815 3.743595 4.842340 7.627098 22 C 7.128536 9.390264 4.888207 3.517105 8.202064 23 C 6.996971 9.216221 5.100406 2.596030 7.967407 24 C 6.132074 8.311340 4.252410 3.521056 7.101026 25 C 5.325205 7.536227 2.868049 4.846620 6.436809 26 C 3.998618 4.284608 4.419643 11.320779 4.597488 27 C 4.355452 4.336716 5.214707 11.534395 4.682897 28 C 5.432376 4.884829 6.568189 12.862102 5.514838 29 C 6.124976 5.357805 7.222373 13.925810 6.199126 30 C 5.875266 5.308350 6.675657 13.758108 6.131603 31 C 4.878716 4.789826 5.333854 12.518430 5.378699 32 H 2.102506 2.154729 6.293167 9.400777 1.081187 33 H 3.247541 2.150634 6.083942 12.113005 3.154726 34 H 3.159665 4.929656 1.959382 8.126331 4.282415 35 H 5.113646 6.128822 3.322924 10.958302 6.155869 36 H 6.885763 8.920921 3.354540 7.739444 8.194682 37 H 6.860177 9.077029 4.087896 5.644861 8.074472 38 H 7.979818 10.221440 5.848781 3.495306 9.023467 39 H 6.349909 8.409155 4.889377 3.503123 7.186102 40 H 4.883151 6.987289 2.513619 5.661118 5.968047 41 H 4.145156 4.396026 4.985898 10.758015 4.476932 42 H 7.065885 6.070090 8.299162 14.934465 7.013615 43 H 6.669525 5.991203 7.420089 14.648780 6.905269 44 H 3.272818 3.981870 3.994742 10.821686 4.134987 45 H 2.523285 4.204631 2.664834 9.052394 3.758940 46 H 5.580123 6.874131 3.017838 9.695075 6.584078 47 H 6.625566 7.881986 3.506984 10.621738 7.711499 48 H 6.063255 6.881106 4.200190 11.372212 6.936619 11 12 13 14 15 11 C 0.000000 12 C 2.534298 0.000000 13 C 3.349335 1.556356 0.000000 14 C 4.774692 2.551514 1.569218 0.000000 15 C 5.853907 3.924462 2.561973 1.539607 0.000000 16 C 5.430712 2.946467 2.516422 1.506176 2.489014 17 C 7.192002 4.745023 4.813725 3.928365 4.702795 18 C 6.608079 4.303295 4.250242 3.681367 4.383270 19 C 10.203187 8.827133 8.883882 8.934071 9.315473 20 C 7.278330 5.249928 5.247229 4.941309 5.519119 21 C 8.291396 6.311562 6.506654 6.162278 6.812681 22 C 9.141562 7.374085 7.564288 7.358774 7.930462 23 C 9.098621 7.541440 7.585000 7.555178 7.983402 24 C 8.180152 6.675484 6.535599 6.599595 6.916393 25 C 7.224589 5.484232 5.281948 5.236067 5.604128 26 C 3.222360 2.509866 1.526520 2.544568 3.028635 27 C 3.601270 3.578114 2.544009 3.644243 3.705994 28 C 4.241285 4.711646 3.818075 4.791918 4.717572 29 C 4.553639 5.063310 4.357644 5.139374 5.167102 30 C 4.251235 4.371346 3.850384 4.427785 4.705234 31 C 3.588721 3.089933 2.558201 3.123428 3.666054 32 H 3.136797 4.462465 5.190389 6.623226 7.585365 33 H 1.081103 2.871116 3.543190 4.835617 5.866207 34 H 4.314327 2.633622 1.937391 2.539712 3.116832 35 H 4.906924 2.767736 2.176196 1.093376 2.163851 36 H 8.115574 5.705099 5.873869 4.966173 5.703695 37 H 8.575278 6.494048 6.814895 6.334640 7.089545 38 H 9.994680 8.246424 8.532979 8.293063 8.909475 39 H 8.393416 7.116660 6.864543 7.070399 7.257387 40 H 6.649012 4.981852 4.549059 4.604180 4.831678 41 H 3.895527 3.827028 2.743044 3.895685 3.850820 42 H 5.378870 6.108702 5.440925 6.191181 6.136395 43 H 4.908987 5.044797 4.693985 5.094233 5.418468 44 H 2.748065 1.091348 2.186009 2.811387 4.237505 45 H 3.322910 1.090755 2.186025 2.755694 4.188959 46 H 6.004388 4.199692 2.765705 2.167710 1.091851 47 H 6.817919 4.722895 3.516455 2.178398 1.093422 48 H 5.831314 4.256845 2.829710 2.177325 1.092640 16 17 18 19 20 16 C 0.000000 17 C 2.444298 0.000000 18 C 2.237008 1.373536 0.000000 19 C 7.755698 6.635529 5.716255 0.000000 20 C 3.602891 2.543459 1.472094 4.244287 0.000000 21 C 4.738323 3.042144 2.509976 3.727961 1.405727 22 C 5.993796 4.422968 3.783461 2.459323 2.430145 23 C 6.340101 5.227658 4.283660 1.432613 2.811678 24 C 5.545629 4.957753 3.770946 2.460830 2.429536 25 C 4.158929 3.773976 2.490605 3.730430 1.404994 26 C 3.865167 6.247684 5.750608 10.266666 6.746586 27 C 4.898190 7.270289 6.586347 10.545339 7.395971 28 C 6.152225 8.561162 7.941820 11.893030 8.782291 29 C 6.587167 8.996542 8.564700 12.917240 9.554698 30 C 5.863024 8.198210 7.946014 12.699232 9.068332 31 C 4.511877 6.828598 6.579433 11.439046 7.722918 32 H 6.765107 7.947334 7.003842 8.660553 7.033610 33 H 5.698497 7.597700 7.151955 11.128881 7.976150 34 H 2.499105 4.240424 3.205186 7.067004 3.780840 35 H 2.126358 4.280463 4.342302 9.813604 5.708255 36 H 3.503804 1.079763 2.212796 6.629784 2.943309 37 H 4.850893 2.754630 2.736574 4.592519 2.164508 38 H 6.885034 5.087687 4.658305 2.677674 3.413584 39 H 6.183318 5.896412 4.639853 2.680858 3.412554 40 H 3.771701 4.041250 2.688122 4.604393 2.152780 41 H 4.936018 7.195689 6.337957 9.812409 6.963192 42 H 7.652941 10.064581 9.644386 13.941451 10.629661 43 H 6.494096 8.736999 8.627750 13.572070 9.824277 44 H 3.345398 5.077025 4.912140 9.731220 6.002679 45 H 2.545901 3.883797 3.437686 7.962645 4.339548 46 H 2.767393 4.824247 4.224930 8.630084 5.128176 47 H 2.702443 4.522707 4.444203 9.510577 5.639829 48 H 3.441997 5.734733 5.434396 10.286283 6.560534 21 22 23 24 25 21 C 0.000000 22 C 1.387637 0.000000 23 C 2.418517 1.405590 0.000000 24 C 2.791862 2.428351 1.404402 0.000000 25 C 2.417946 2.793405 2.419406 1.388826 0.000000 26 C 8.025793 9.060172 9.007777 7.888643 6.681858 27 C 8.732765 9.635452 9.384980 8.153733 7.072604 28 C 10.118358 11.023965 10.755305 9.507487 8.449000 29 C 10.850631 11.855750 11.717108 10.527936 9.388703 30 C 10.297837 11.401307 11.425319 10.331461 9.104867 31 C 8.931514 10.057102 10.137346 9.091053 7.833075 32 H 7.844285 8.245745 7.894342 7.076718 6.613611 33 H 9.014535 9.952892 9.972917 9.040989 8.002650 34 H 5.125571 6.000227 5.819600 4.674601 3.490889 35 H 6.818924 8.086602 8.411978 7.543052 6.167018 36 H 2.939517 4.265529 5.293653 5.300165 4.299641 37 H 1.084956 2.135281 3.395846 3.876525 3.406155 38 H 2.150216 1.084566 2.159009 3.410083 3.877929 39 H 3.876430 3.410411 2.158108 1.084580 2.150396 40 H 3.399012 3.876997 3.402107 2.146168 1.083608 41 H 8.319669 9.107830 8.723303 7.437297 6.457797 42 H 11.930605 12.925617 12.760657 11.553186 10.435216 43 H 11.003595 12.159336 12.269843 11.225700 9.967098 44 H 6.979028 8.121675 8.417098 7.625842 6.398876 45 H 5.306110 6.387120 6.656935 5.912148 4.727775 46 H 6.485663 7.475760 7.360774 6.200760 4.968582 47 H 6.838793 7.999887 8.162621 7.193890 5.878184 48 H 7.870063 8.974121 8.976874 7.857831 6.573682 26 27 28 29 30 26 C 0.000000 27 C 1.398147 0.000000 28 C 2.412523 1.389439 0.000000 29 C 2.831421 2.435935 1.389898 0.000000 30 C 2.449435 2.795742 2.389940 1.394634 0.000000 31 C 1.397208 2.385112 2.727566 2.398446 1.387338 32 H 5.568719 5.514282 6.316675 7.091816 7.132134 33 H 3.043013 3.511718 3.885531 3.882357 3.449478 34 H 3.214377 3.639477 5.028588 5.908134 5.658506 35 H 2.755520 4.039524 4.989895 5.036717 4.077176 36 H 7.301382 8.345164 9.630438 10.034325 9.191066 37 H 8.338411 9.183247 10.550955 11.167259 10.491082 38 H 10.041412 10.661193 12.049352 12.849462 12.348578 39 H 8.102936 8.183087 9.488154 10.604569 10.550114 40 H 5.855737 6.131068 7.490730 8.483975 8.293324 41 H 2.151017 1.081431 2.148917 3.409558 3.877026 42 H 3.914748 3.409545 2.148109 1.083629 2.169697 43 H 3.414421 3.878990 3.389221 2.170864 1.083932 44 H 2.727399 3.975495 4.903360 4.949255 4.010673 45 H 3.461654 4.489778 5.707877 6.122870 5.414617 46 H 3.349293 3.703946 4.812724 5.526385 5.296965 47 H 4.037498 4.766962 5.699575 6.033209 5.476708 48 H 2.700487 3.222655 3.985805 4.320590 3.943126 31 32 33 34 35 31 C 0.000000 32 H 6.417709 0.000000 33 H 2.993598 4.168466 0.000000 34 H 4.449203 4.909589 4.895409 0.000000 35 H 2.807646 7.136479 4.761550 3.540881 0.000000 36 H 7.825356 8.757210 8.527662 5.277433 5.228109 37 H 9.106598 8.363873 9.229049 5.677380 6.839810 38 H 10.991371 9.027993 10.807886 7.032140 8.959253 39 H 9.383414 7.060177 9.283432 4.937746 8.075352 40 H 7.076240 6.209269 7.391385 2.670898 5.617716 41 H 3.373323 5.162302 4.083231 3.207648 4.532986 42 H 3.393932 7.859294 4.644778 6.961920 6.043196 43 H 2.135899 7.925707 3.976360 6.573856 4.540960 44 H 2.773269 5.172157 2.716331 3.624890 2.582434 45 H 4.091127 4.608839 3.815181 2.526400 3.078082 46 H 4.292762 7.319868 6.174486 2.667492 3.064846 47 H 4.478878 8.553819 6.799172 3.932424 2.530259 48 H 3.140753 7.822342 5.683589 3.777119 2.481651 36 37 38 39 40 36 H 0.000000 37 H 2.317287 0.000000 38 H 4.727217 2.460907 0.000000 39 H 6.314798 4.961041 4.304774 0.000000 40 H 4.769493 4.302080 4.961529 2.476815 0.000000 41 H 8.271497 8.881686 10.156458 7.360919 5.467434 42 H 11.098109 12.250834 13.923279 11.590589 9.512383 43 H 9.679336 11.110945 13.073048 11.499458 9.201224 44 H 5.970452 7.015102 8.937216 8.128816 5.949593 45 H 4.792741 5.447569 7.221499 6.467904 4.400821 46 H 5.835952 6.918518 8.500174 6.428058 4.092611 47 H 5.416462 7.020167 8.928344 7.613924 5.222386 48 H 6.734068 8.150493 9.964299 8.121651 5.734598 41 42 43 44 45 41 H 0.000000 42 H 4.291247 0.000000 43 H 4.960364 2.535101 0.000000 44 H 4.470218 5.946623 4.480814 0.000000 45 H 4.575106 7.178549 6.056204 1.776674 0.000000 46 H 3.536864 6.490141 6.131901 4.750207 4.381134 47 H 4.929405 6.954990 6.059673 4.928183 4.843225 48 H 3.564154 5.222333 4.647214 4.443394 4.757723 46 47 48 46 H 0.000000 47 H 1.778462 0.000000 48 H 1.773807 1.774537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328038 0.0734594 0.0653994 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.0397687554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3123.9807937915 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.82D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.074357 -0.011819 0.015850 Rot= 0.999998 0.000527 0.000969 -0.001784 Ang= 0.24 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48151215 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000846575 -0.000603642 -0.000459571 2 9 -0.000771597 0.000700143 -0.000923746 3 9 -0.000219567 0.000075906 0.000018307 4 8 0.000661050 0.000625054 -0.002377404 5 7 0.000270634 0.000270325 0.002238298 6 7 -0.000838140 0.000983152 -0.000035393 7 7 0.000693304 0.000260289 -0.000112951 8 7 -0.001103791 -0.001596085 0.000961892 9 7 -0.000003738 -0.000005039 0.000000004 10 6 0.000494701 -0.000093593 -0.000671337 11 6 0.000624648 0.000278010 0.000156369 12 6 0.000383258 0.001223245 -0.000159913 13 6 -0.000147051 -0.000514871 0.000503248 14 6 0.000127464 -0.001610650 -0.000259864 15 6 -0.000708554 -0.000625895 -0.000369991 16 6 -0.001946157 0.001359573 -0.000048710 17 6 0.000251394 0.000274516 0.000503527 18 6 -0.000249818 -0.000518946 0.000754702 19 6 0.000042601 -0.000027111 0.000041874 20 6 -0.000042157 0.000064241 0.000101137 21 6 -0.000051367 -0.000019188 -0.000066444 22 6 0.000086329 -0.000019527 0.000075257 23 6 -0.000093814 0.000066451 -0.000077032 24 6 0.000114062 -0.000045463 -0.000021629 25 6 0.000131027 -0.000040928 -0.000021114 26 6 0.000697981 -0.000978562 -0.000599782 27 6 -0.000407785 -0.000222761 0.000318536 28 6 0.000125614 0.000071380 -0.000148909 29 6 0.000096355 0.000078700 0.000116216 30 6 -0.000167850 0.000232474 0.000006652 31 6 -0.000063464 -0.000335373 -0.000620119 32 1 -0.000021758 0.000106075 -0.000028100 33 1 0.000032624 0.000055511 0.000413401 34 1 -0.000587333 0.000981689 0.000450026 35 1 0.000507142 -0.000538021 0.000392248 36 1 0.000133037 -0.000088336 0.000069782 37 1 -0.000037911 -0.000007257 -0.000055738 38 1 0.000037718 -0.000023565 -0.000000606 39 1 0.000006570 0.000013675 0.000040746 40 1 0.000061656 -0.000151985 0.000161105 41 1 0.000020050 -0.000021666 0.000191489 42 1 0.000077777 -0.000032570 -0.000000672 43 1 -0.000021887 0.000017128 -0.000057694 44 1 0.000258794 -0.000149521 0.000657540 45 1 0.000666782 0.000435365 -0.000638874 46 1 -0.000090879 0.000144599 -0.000132909 47 1 0.000026732 -0.000078873 -0.000229166 48 1 0.000098740 0.000031927 -0.000054686 ------------------------------------------------------------------- Cartesian Forces: Max 0.002377404 RMS 0.000546362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003871468 RMS 0.000777306 Search for a local minimum. Step number 2 out of a maximum of 288 All quantities printed in 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= -2.59D-04 DEPred=-7.60D-04 R= 3.41D-01 Trust test= 3.41D-01 RLast= 2.54D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00226 0.00230 0.00255 0.00345 0.00650 Eigenvalues --- 0.01027 0.01111 0.01200 0.01372 0.01521 Eigenvalues --- 0.01587 0.01615 0.01652 0.01652 0.01738 Eigenvalues --- 0.01919 0.02018 0.02022 0.02086 0.02093 Eigenvalues --- 0.02106 0.02115 0.02129 0.02130 0.02153 Eigenvalues --- 0.02156 0.02161 0.02168 0.02171 0.02189 Eigenvalues --- 0.02194 0.02207 0.02219 0.02226 0.02287 Eigenvalues --- 0.02396 0.02453 0.02489 0.04245 0.04472 Eigenvalues --- 0.04615 0.05148 0.05367 0.05528 0.05598 Eigenvalues --- 0.05738 0.06290 0.07134 0.09395 0.12724 Eigenvalues --- 0.15697 0.15997 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16035 0.16260 Eigenvalues --- 0.17040 0.17304 0.17642 0.21999 0.22126 Eigenvalues --- 0.22387 0.22965 0.23134 0.23493 0.23685 Eigenvalues --- 0.23964 0.23997 0.24581 0.24768 0.24964 Eigenvalues --- 0.24992 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25285 0.26158 0.28101 0.28971 Eigenvalues --- 0.29297 0.30444 0.32019 0.33709 0.34257 Eigenvalues --- 0.34397 0.34477 0.34509 0.34615 0.35020 Eigenvalues --- 0.35316 0.35377 0.35385 0.35410 0.35456 Eigenvalues --- 0.35473 0.35567 0.35744 0.35786 0.35867 Eigenvalues --- 0.35954 0.39304 0.40558 0.41150 0.41851 Eigenvalues --- 0.42327 0.43098 0.44188 0.44748 0.44772 Eigenvalues --- 0.45957 0.46076 0.46161 0.46370 0.46700 Eigenvalues --- 0.47213 0.47523 0.47561 0.48583 0.50360 Eigenvalues --- 0.51357 0.51830 0.52838 0.55455 0.57497 Eigenvalues --- 0.60886 0.63538 1.25503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.78127878D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.71167 0.28833 Iteration 1 RMS(Cart)= 0.08303627 RMS(Int)= 0.00076195 Iteration 2 RMS(Cart)= 0.00189072 RMS(Int)= 0.00001472 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00001472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31872 -0.00049 0.00044 -0.00163 -0.00119 3.31753 R2 3.26840 0.00045 -0.00068 0.00179 0.00111 3.26951 R3 2.58083 0.00030 -0.00001 0.00036 0.00035 2.58118 R4 2.54720 -0.00020 0.00004 -0.00027 -0.00024 2.54697 R5 2.66421 -0.00120 0.00026 -0.00201 -0.00175 2.66246 R6 1.84308 0.00007 0.00183 -0.00290 -0.00107 1.84201 R7 2.57273 -0.00049 0.00018 -0.00084 -0.00066 2.57206 R8 2.55744 0.00076 0.00036 0.00025 0.00059 2.55804 R9 2.73230 0.00199 0.00210 -0.00040 0.00170 2.73399 R10 2.50326 0.00058 -0.00024 0.00093 0.00070 2.50397 R11 2.57916 -0.00041 -0.00073 0.00072 0.00000 2.57916 R12 2.49782 0.00039 -0.00020 0.00070 0.00050 2.49832 R13 2.46274 0.00134 0.00049 0.00044 0.00093 2.46367 R14 2.61694 0.00075 0.00062 -0.00006 0.00056 2.61749 R15 2.19855 -0.00000 0.00006 -0.00011 -0.00004 2.19850 R16 2.04315 -0.00003 0.00028 -0.00051 -0.00023 2.04292 R17 2.04299 -0.00029 0.00018 -0.00077 -0.00059 2.04240 R18 2.94109 0.00370 0.00428 0.00116 0.00543 2.94652 R19 2.06235 -0.00044 0.00030 -0.00123 -0.00093 2.06142 R20 2.06123 -0.00082 0.00020 -0.00170 -0.00150 2.05973 R21 2.96539 0.00387 0.00448 0.00155 0.00602 2.97141 R22 2.88471 0.00140 0.00292 -0.00198 0.00094 2.88565 R23 2.90943 0.00089 0.00209 -0.00156 0.00052 2.90996 R24 2.84626 0.00243 0.00264 0.00023 0.00287 2.84913 R25 2.06618 -0.00080 0.00021 -0.00169 -0.00148 2.06470 R26 2.06330 -0.00018 0.00048 -0.00108 -0.00060 2.06270 R27 2.06627 -0.00001 0.00065 -0.00109 -0.00043 2.06584 R28 2.06479 0.00006 0.00048 -0.00067 -0.00019 2.06460 R29 2.59561 -0.00054 -0.00024 -0.00029 -0.00053 2.59508 R30 2.04046 0.00001 0.00031 -0.00049 -0.00018 2.04028 R31 2.78186 0.00036 0.00101 -0.00106 -0.00005 2.78181 R32 2.70725 0.00006 0.00022 -0.00027 -0.00005 2.70720 R33 2.65644 -0.00002 0.00012 -0.00020 -0.00009 2.65635 R34 2.65505 0.00031 0.00010 0.00025 0.00035 2.65541 R35 2.62225 0.00012 0.00021 -0.00020 0.00001 2.62226 R36 2.05027 0.00001 0.00038 -0.00060 -0.00022 2.05005 R37 2.65618 -0.00006 -0.00000 -0.00009 -0.00009 2.65609 R38 2.04953 -0.00001 0.00029 -0.00048 -0.00019 2.04934 R39 2.65393 -0.00006 0.00002 -0.00012 -0.00010 2.65384 R40 2.62450 0.00007 0.00025 -0.00033 -0.00007 2.62443 R41 2.04956 -0.00001 0.00029 -0.00050 -0.00021 2.04935 R42 2.04772 -0.00016 0.00015 -0.00049 -0.00035 2.04737 R43 2.64211 -0.00035 0.00076 -0.00166 -0.00090 2.64121 R44 2.64034 0.00192 0.00114 0.00067 0.00181 2.64215 R45 2.62566 0.00006 0.00017 -0.00027 -0.00010 2.62556 R46 2.04361 0.00010 0.00038 -0.00045 -0.00008 2.04353 R47 2.62653 -0.00034 -0.00022 -0.00013 -0.00035 2.62618 R48 2.63548 -0.00017 -0.00008 -0.00010 -0.00018 2.63530 R49 2.04776 -0.00000 0.00044 -0.00072 -0.00028 2.04748 R50 2.62169 0.00016 0.00041 -0.00041 -0.00000 2.62169 R51 2.04833 0.00005 0.00046 -0.00068 -0.00021 2.04812 A1 1.55417 0.00113 0.00078 0.00126 0.00201 1.55618 A2 1.87151 -0.00187 -0.00098 -0.00518 -0.00616 1.86536 A3 1.91409 -0.00090 -0.00155 0.00042 -0.00111 1.91298 A4 2.10280 0.00036 -0.00048 0.00151 0.00110 2.10389 A5 2.26395 0.00054 0.00255 -0.00304 -0.00043 2.26352 A6 1.78145 0.00063 0.00067 0.00036 0.00100 1.78246 A7 1.78740 -0.00046 -0.00074 0.00009 -0.00065 1.78675 A8 1.96553 0.00118 0.00061 0.00212 0.00271 1.96825 A9 2.01428 0.00003 0.00035 -0.00058 -0.00023 2.01405 A10 2.12064 0.00007 -0.00001 0.00034 0.00032 2.12096 A11 2.14827 -0.00011 -0.00035 0.00023 -0.00012 2.14814 A12 1.92745 0.00070 0.00130 -0.00022 0.00107 1.92852 A13 2.14381 -0.00041 0.00070 -0.00234 -0.00162 2.14218 A14 2.21191 -0.00029 -0.00201 0.00251 0.00051 2.21242 A15 1.94607 0.00297 0.00882 -0.00582 0.00301 1.94908 A16 1.90537 -0.00078 -0.00108 0.00304 0.00202 1.90740 A17 1.86594 -0.00150 -0.00462 -0.00016 -0.00479 1.86114 A18 1.92096 -0.00040 0.00062 0.00150 0.00216 1.92311 A19 1.92158 -0.00066 -0.00220 0.00019 -0.00205 1.91953 A20 1.90271 0.00030 -0.00198 0.00136 -0.00059 1.90211 A21 1.92209 -0.00098 -0.00011 -0.00346 -0.00360 1.91849 A22 1.92570 0.00066 -0.00104 0.00333 0.00229 1.92799 A23 1.87370 -0.00082 -0.00278 -0.00547 -0.00825 1.86546 A24 1.91006 0.00124 -0.00001 0.00960 0.00960 1.91966 A25 1.90240 0.00100 0.00382 -0.00113 0.00267 1.90507 A26 1.92955 -0.00114 0.00012 -0.00328 -0.00317 1.92638 A27 1.93715 -0.00073 0.00311 -0.00388 -0.00078 1.93637 A28 1.91640 0.00330 0.00619 0.00703 0.01323 1.92964 A29 1.89033 -0.00103 -0.00229 -0.00379 -0.00611 1.88422 A30 1.91299 -0.00136 -0.00078 0.00117 0.00045 1.91343 A31 1.90879 0.00055 -0.00321 -0.00022 -0.00344 1.90535 A32 1.89761 -0.00074 -0.00331 -0.00034 -0.00363 1.89399 A33 1.91561 -0.00001 0.00242 -0.00404 -0.00162 1.91399 A34 1.92870 0.00036 -0.00042 0.00233 0.00191 1.93061 A35 1.92803 -0.00012 0.00085 -0.00210 -0.00125 1.92678 A36 1.90146 -0.00007 -0.00121 0.00229 0.00108 1.90254 A37 1.89514 -0.00006 -0.00027 -0.00046 -0.00072 1.89442 A38 1.89429 -0.00011 -0.00145 0.00205 0.00060 1.89489 A39 1.98332 -0.00163 -0.00114 -0.00171 -0.00292 1.98041 A40 2.13770 -0.00047 -0.00210 0.00220 0.00005 2.13775 A41 2.16215 0.00210 0.00314 -0.00041 0.00269 2.16484 A42 1.93272 -0.00021 -0.00004 -0.00075 -0.00082 1.93189 A43 2.10863 0.00028 -0.00055 0.00187 0.00132 2.10996 A44 2.24166 -0.00007 0.00056 -0.00122 -0.00066 2.24100 A45 1.98890 -0.00047 -0.00018 -0.00079 -0.00099 1.98792 A46 2.08327 0.00059 0.00114 -0.00046 0.00068 2.08395 A47 2.21095 -0.00013 -0.00096 0.00128 0.00033 2.21128 A48 2.11898 -0.00035 -0.00034 -0.00027 -0.00061 2.11837 A49 2.09265 0.00051 0.00099 -0.00044 0.00055 2.09321 A50 2.07155 -0.00016 -0.00065 0.00071 0.00006 2.07161 A51 2.11026 0.00008 0.00038 -0.00042 -0.00004 2.11022 A52 2.09695 -0.00010 -0.00027 0.00011 -0.00016 2.09679 A53 2.07579 0.00002 -0.00011 0.00029 0.00019 2.07598 A54 2.09367 0.00001 0.00021 -0.00035 -0.00014 2.09353 A55 2.10078 0.00004 -0.00007 0.00028 0.00021 2.10100 A56 2.08869 -0.00005 -0.00014 0.00007 -0.00007 2.08861 A57 2.09627 -0.00002 0.00025 -0.00044 -0.00019 2.09608 A58 2.09985 -0.00001 0.00025 -0.00042 -0.00017 2.09969 A59 2.08706 0.00004 -0.00050 0.00086 0.00036 2.08742 A60 2.09495 -0.00002 0.00028 -0.00050 -0.00023 2.09472 A61 2.08894 -0.00003 -0.00020 0.00022 0.00002 2.08896 A62 2.09929 0.00004 -0.00007 0.00028 0.00020 2.09950 A63 2.10881 0.00005 0.00029 -0.00031 -0.00001 2.10880 A64 2.08072 0.00012 0.00006 0.00033 0.00039 2.08111 A65 2.09365 -0.00017 -0.00036 -0.00003 -0.00038 2.09326 A66 2.10868 -0.00265 -0.00194 -0.00309 -0.00501 2.10367 A67 2.12970 0.00330 0.00338 0.00208 0.00547 2.13518 A68 2.04434 -0.00064 -0.00135 0.00088 -0.00046 2.04388 A69 2.09210 0.00049 0.00106 -0.00056 0.00049 2.09259 A70 2.09080 -0.00040 -0.00065 -0.00012 -0.00077 2.09003 A71 2.10026 -0.00008 -0.00041 0.00065 0.00024 2.10049 A72 2.07132 0.00007 0.00014 0.00006 0.00021 2.07153 A73 2.07501 -0.00020 0.00001 -0.00035 -0.00033 2.07467 A74 2.13685 0.00013 -0.00016 0.00029 0.00013 2.13698 A75 2.06386 0.00002 -0.00023 0.00018 -0.00005 2.06381 A76 2.09523 -0.00010 0.00051 -0.00104 -0.00053 2.09469 A77 2.12409 0.00007 -0.00028 0.00086 0.00058 2.12468 A78 2.07895 0.00017 0.00051 -0.00034 0.00017 2.07912 A79 2.12564 -0.00013 -0.00080 0.00091 0.00011 2.12575 A80 2.07860 -0.00004 0.00029 -0.00057 -0.00028 2.07832 A81 2.07922 0.00183 0.00128 0.00204 0.00333 2.08255 A82 2.05369 -0.00166 -0.00144 -0.00163 -0.00307 2.05063 A83 2.15026 -0.00017 0.00016 -0.00043 -0.00027 2.14999 A84 3.13954 -0.00000 0.00002 -0.00014 -0.00012 3.13942 A85 3.14435 0.00001 0.00002 0.00033 0.00035 3.14470 D1 -0.00682 0.00040 0.00177 0.01406 0.01582 0.00899 D2 3.14022 -0.00029 -0.00784 -0.00196 -0.00983 3.13039 D3 0.01283 -0.00034 -0.00175 -0.01063 -0.01240 0.00043 D4 -3.11046 -0.00008 -0.00018 -0.00488 -0.00506 -3.11553 D5 1.17115 -0.00002 -0.00112 -0.00862 -0.00976 1.16139 D6 -0.93927 -0.00136 -0.00037 -0.02052 -0.02090 -0.96017 D7 -3.04308 0.00016 0.00177 -0.01512 -0.01333 -3.05640 D8 0.01249 -0.00040 -0.00274 -0.00538 -0.00814 0.00436 D9 3.08740 -0.00034 0.00710 -0.02135 -0.01420 3.07320 D10 -0.01345 0.00033 0.00244 0.00433 0.00679 -0.00666 D11 3.12207 0.00026 0.00636 -0.00437 0.00199 3.12405 D12 -3.08032 0.00029 -0.00849 0.02198 0.01350 -3.06681 D13 0.05520 0.00021 -0.00457 0.01327 0.00870 0.06390 D14 -1.57648 0.00029 0.00063 0.00233 0.00295 -1.57353 D15 2.58048 -0.00062 -0.00531 0.00217 -0.00313 2.57735 D16 0.52462 0.00026 0.00007 -0.00095 -0.00084 0.52378 D17 1.48344 0.00030 0.01257 -0.01702 -0.00448 1.47896 D18 -0.64278 -0.00061 0.00663 -0.01718 -0.01057 -0.65335 D19 -2.69864 0.00027 0.01201 -0.02030 -0.00828 -2.70692 D20 -0.00803 0.00034 0.00226 0.00493 0.00721 -0.00082 D21 3.13155 0.00004 0.00045 0.00023 0.00068 3.13224 D22 0.00038 -0.00015 -0.00088 -0.00249 -0.00338 -0.00300 D23 -3.13917 0.00015 0.00096 0.00230 0.00326 -3.13591 D24 0.00783 -0.00011 -0.00097 -0.00120 -0.00217 0.00566 D25 -3.12739 -0.00003 -0.00506 0.00795 0.00288 -3.12451 D26 -0.00119 -0.00034 -0.00128 -0.01344 -0.01472 -0.01590 D27 3.13487 0.00035 0.00858 0.00285 0.01138 -3.13694 D28 0.01155 0.00006 -0.00012 0.00501 0.00489 0.01644 D29 -3.14110 0.00012 -0.00097 0.00807 0.00709 -3.13400 D30 0.93795 -0.00111 -0.01903 0.01219 -0.00682 0.93113 D31 3.05773 -0.00012 -0.02038 0.02032 -0.00006 3.05766 D32 -1.11331 -0.00014 -0.01785 0.02149 0.00366 -1.10965 D33 3.05514 -0.00038 -0.01392 0.01318 -0.00075 3.05439 D34 -1.10827 0.00061 -0.01527 0.02131 0.00601 -1.10226 D35 1.00387 0.00059 -0.01274 0.02248 0.00974 1.01361 D36 -1.13015 -0.00068 -0.01736 0.01594 -0.00142 -1.13156 D37 0.98963 0.00031 -0.01872 0.02407 0.00534 0.99497 D38 3.10178 0.00029 -0.01619 0.02524 0.00907 3.11084 D39 -1.00603 0.00005 -0.01090 -0.02960 -0.04047 -1.04651 D40 1.11177 0.00007 -0.00551 -0.02597 -0.03148 1.08029 D41 -3.10164 0.00047 -0.00735 -0.02459 -0.03194 -3.13358 D42 -3.12363 0.00005 -0.01011 -0.03366 -0.04375 3.11581 D43 -1.00582 0.00007 -0.00471 -0.03003 -0.03476 -1.04059 D44 1.06396 0.00046 -0.00656 -0.02864 -0.03522 1.02874 D45 1.06396 -0.00127 -0.01491 -0.03633 -0.05122 1.01274 D46 -3.10142 -0.00125 -0.00952 -0.03270 -0.04223 3.13954 D47 -1.03164 -0.00086 -0.01136 -0.03131 -0.04268 -1.07433 D48 -0.02956 0.00008 0.00135 -0.02677 -0.02542 -0.05498 D49 -3.13761 0.00002 -0.00304 -0.02238 -0.02541 3.12017 D50 2.05207 -0.00101 0.00172 -0.03464 -0.03292 2.01916 D51 -1.05598 -0.00107 -0.00267 -0.03025 -0.03291 -1.08889 D52 -2.13092 0.00046 0.00424 -0.02554 -0.02132 -2.15224 D53 1.04421 0.00039 -0.00015 -0.02115 -0.02131 1.02290 D54 0.98762 0.00129 0.00535 0.00499 0.01033 0.99795 D55 3.08507 0.00143 0.00513 0.00672 0.01185 3.09692 D56 -1.10158 0.00145 0.00359 0.00943 0.01302 -1.08855 D57 -1.13219 -0.00146 -0.00401 -0.00208 -0.00609 -1.13828 D58 0.96527 -0.00132 -0.00423 -0.00034 -0.00458 0.96069 D59 3.06180 -0.00130 -0.00577 0.00236 -0.00340 3.05840 D60 3.07221 -0.00007 0.00236 -0.00224 0.00012 3.07233 D61 -1.11352 0.00006 0.00214 -0.00051 0.00164 -1.11188 D62 0.98301 0.00008 0.00061 0.00220 0.00282 0.98583 D63 2.38415 -0.00006 -0.00524 -0.01161 -0.01685 2.36730 D64 -0.75142 -0.00081 -0.01592 -0.02929 -0.04523 -0.79665 D65 -1.76679 0.00029 0.00225 -0.01113 -0.00886 -1.77565 D66 1.38082 -0.00046 -0.00844 -0.02881 -0.03723 1.34359 D67 0.31887 -0.00029 -0.00403 -0.01090 -0.01494 0.30393 D68 -2.81670 -0.00104 -0.01472 -0.02858 -0.04332 -2.86002 D69 -0.01647 0.00025 0.00146 0.00574 0.00721 -0.00926 D70 3.13714 0.00019 0.00237 0.00243 0.00481 -3.14124 D71 3.10507 -0.00003 -0.00029 -0.00052 -0.00081 3.10426 D72 -0.02452 -0.00010 0.00062 -0.00383 -0.00321 -0.02772 D73 2.88710 -0.00004 0.00046 -0.00253 -0.00207 2.88502 D74 -0.25427 -0.00006 -0.00082 -0.00102 -0.00184 -0.25611 D75 -0.26709 0.00002 -0.00050 0.00093 0.00043 -0.26666 D76 2.87473 -0.00000 -0.00178 0.00244 0.00067 2.87539 D77 3.12872 0.00002 -0.00067 0.00153 0.00086 3.12958 D78 -0.03367 0.00001 -0.00042 0.00099 0.00057 -0.03310 D79 -0.01309 0.00004 0.00058 0.00004 0.00063 -0.01246 D80 3.10770 0.00003 0.00084 -0.00050 0.00034 3.10805 D81 -3.13185 -0.00002 0.00080 -0.00179 -0.00099 -3.13284 D82 0.00410 -0.00004 0.00059 -0.00202 -0.00143 0.00267 D83 0.00996 -0.00004 -0.00044 -0.00032 -0.00076 0.00919 D84 -3.13728 -0.00006 -0.00065 -0.00056 -0.00120 -3.13848 D85 0.00676 -0.00001 -0.00031 0.00020 -0.00012 0.00664 D86 3.13823 -0.00000 -0.00006 -0.00002 -0.00008 3.13815 D87 -3.11428 -0.00001 -0.00056 0.00073 0.00017 -3.11411 D88 0.01718 0.00000 -0.00031 0.00052 0.00021 0.01739 D89 3.14102 0.00001 0.00016 0.00002 0.00018 3.14119 D90 0.00287 -0.00001 -0.00010 -0.00017 -0.00027 0.00261 D91 0.00948 0.00000 -0.00009 0.00023 0.00014 0.00962 D92 -3.12866 -0.00002 -0.00035 0.00004 -0.00031 -3.12897 D93 3.13909 -0.00001 -0.00002 -0.00029 -0.00031 3.13878 D94 -0.00070 -0.00001 0.00001 -0.00021 -0.00020 -0.00090 D95 -0.00596 0.00001 0.00023 -0.00010 0.00013 -0.00583 D96 3.13743 0.00001 0.00027 -0.00002 0.00025 3.13768 D97 -0.00055 0.00001 0.00004 0.00035 0.00039 -0.00016 D98 -3.13646 0.00004 0.00024 0.00059 0.00083 -3.13563 D99 3.13923 0.00001 0.00001 0.00026 0.00027 3.13951 D100 0.00333 0.00003 0.00021 0.00050 0.00071 0.00404 D101 -3.11444 0.00005 -0.00335 0.00796 0.00459 -3.10985 D102 0.01834 -0.00006 -0.00260 0.00333 0.00071 0.01905 D103 -0.00480 0.00019 0.00088 0.00381 0.00469 -0.00010 D104 3.12798 0.00007 0.00163 -0.00082 0.00082 3.12880 D105 -0.02165 -0.00013 0.00216 -0.00557 -0.00342 -0.02507 D106 3.11348 -0.00017 0.00337 -0.00839 -0.00503 3.10845 D107 -3.13088 -0.00015 -0.00207 -0.00126 -0.00332 -3.13420 D108 0.00425 -0.00019 -0.00085 -0.00408 -0.00494 -0.00068 D109 -3.14053 -0.00006 0.00009 -0.00186 -0.00176 3.14090 D110 0.00238 -0.00006 -0.00038 -0.00099 -0.00137 0.00101 D111 0.00993 0.00006 -0.00066 0.00280 0.00214 0.01207 D112 -3.13035 0.00006 -0.00113 0.00367 0.00253 -3.12782 D113 -3.13936 -0.00008 -0.00069 -0.00094 -0.00163 -3.14099 D114 -0.00093 -0.00000 -0.00018 0.00028 0.00010 -0.00084 D115 0.00092 -0.00008 -0.00022 -0.00181 -0.00203 -0.00111 D116 3.13934 -0.00000 0.00029 -0.00059 -0.00030 3.13905 D117 -0.00157 0.00008 0.00026 0.00162 0.00189 0.00032 D118 3.13948 0.00009 0.00077 0.00121 0.00198 3.14146 D119 -3.13994 0.00000 -0.00025 0.00038 0.00013 -3.13981 D120 0.00111 0.00001 0.00025 -0.00003 0.00022 0.00133 D121 3.13416 0.00002 0.00148 -0.00140 0.00008 3.13423 D122 -0.00106 0.00005 0.00028 0.00137 0.00164 0.00058 D123 -0.00691 0.00002 0.00099 -0.00100 -0.00001 -0.00692 D124 3.14105 0.00005 -0.00021 0.00177 0.00155 -3.14058 Item Value Threshold Converged? Maximum Force 0.003871 0.000002 NO RMS Force 0.000777 0.000001 NO Maximum Displacement 0.314510 0.000006 NO RMS Displacement 0.082738 0.000004 NO Predicted change in Energy=-3.485506D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.015044 7.931362 6.686093 2 9 0 -2.054670 10.753812 2.802620 3 9 0 2.434892 9.501250 -0.004302 4 8 0 1.078217 8.419651 4.476970 5 7 0 1.112009 11.196690 5.065624 6 7 0 2.136912 10.922379 5.918182 7 7 0 2.736243 12.536705 4.433431 8 7 0 -0.517310 7.355719 6.500010 9 7 0 3.782967 4.244719 12.006312 10 6 0 3.080199 11.751322 5.495334 11 6 0 1.494012 12.155505 4.189766 12 6 0 -0.117121 10.435839 5.124618 13 6 0 -0.067440 9.188160 4.190792 14 6 0 -1.368777 8.325391 4.376823 15 6 0 -1.359531 7.105553 3.437062 16 6 0 -1.497563 7.862815 5.806011 17 6 0 -2.220743 7.240354 8.059050 18 6 0 -0.895905 7.004422 7.785236 19 6 0 2.994357 4.716867 11.293104 20 6 0 0.101862 6.425589 8.699784 21 6 0 -0.137252 6.336322 10.082100 22 6 0 0.804288 5.775937 10.933582 23 6 0 2.019903 5.295546 10.416815 24 6 0 2.273454 5.389973 9.038775 25 6 0 1.323240 5.948992 8.194192 26 6 0 0.060276 9.651883 2.741504 27 6 0 1.203182 9.347605 1.996747 28 6 0 1.322108 9.808328 0.691377 29 6 0 0.337871 10.574645 0.078729 30 6 0 -0.807760 10.885330 0.810677 31 6 0 -0.922857 10.422523 2.113468 32 1 0 4.048456 11.797132 5.973966 33 1 0 0.846303 12.523407 3.406675 34 1 0 0.959914 8.058782 5.374700 35 1 0 -2.228205 8.956146 4.137471 36 1 0 -2.766299 7.027600 8.966125 37 1 0 -1.058934 6.725347 10.501667 38 1 0 0.612239 5.714299 11.999124 39 1 0 3.212427 5.023090 8.639021 40 1 0 1.517962 6.016114 7.130526 41 1 0 1.995888 8.764121 2.444594 42 1 0 0.472511 10.915323 -0.940947 43 1 0 -1.610860 11.479019 0.389696 44 1 0 -0.953105 11.079822 4.848246 45 1 0 -0.239691 10.120849 6.160847 46 1 0 -0.465934 6.506493 3.621598 47 1 0 -2.244412 6.485365 3.602661 48 1 0 -1.351641 7.428911 2.393503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895907 0.000000 3 F 8.770846 5.440945 0.000000 4 O 4.676905 4.250498 4.805437 0.000000 5 N 5.506438 3.917293 5.507149 2.838943 0.000000 6 N 6.006540 5.225371 6.097886 3.075967 1.361076 7 N 7.704607 5.365733 5.385004 4.438589 2.198509 8 N 2.569955 5.251781 7.458208 2.787534 4.411938 9 N 9.386640 12.694654 13.179653 9.024229 10.180229 10 C 7.291227 5.883248 5.977059 4.018087 2.089507 11 C 6.663829 4.059811 5.051785 3.769877 1.353654 12 C 4.136251 3.040868 5.804485 2.431727 1.446767 13 C 4.061335 2.885718 4.894742 1.408913 2.488096 14 C 2.863247 2.974188 5.919865 2.450856 3.856566 15 C 3.738836 3.767695 5.655085 2.958188 5.049567 16 C 1.755561 4.205780 7.204749 2.951450 4.297995 17 C 1.730149 6.324715 9.581452 5.010506 5.976657 18 C 2.560876 6.342486 8.832059 4.104224 5.385454 19 C 8.226203 11.576946 12.281478 7.990112 9.182203 20 C 4.004673 7.626316 9.521756 4.770924 6.082017 21 C 4.728499 8.728203 10.879715 6.102057 7.095693 22 C 6.105269 9.953161 11.669367 6.982270 7.994510 23 C 6.798272 10.216202 11.245436 6.777062 8.017669 24 C 6.321548 9.294786 9.935084 5.605140 7.131118 25 C 5.002485 7.972805 9.003867 4.470116 6.113174 26 C 5.289383 2.385577 3.633310 2.359331 2.982299 27 C 6.464452 3.638742 2.354764 2.651079 3.584052 28 C 7.633512 4.093155 1.347796 4.039631 4.594097 29 C 7.866781 3.629867 2.357237 4.953447 5.084815 30 C 6.936754 2.353704 3.618654 4.803977 4.678358 31 C 5.611777 1.365900 4.075312 3.688080 3.668138 32 H 8.083584 6.956586 6.604116 4.740326 3.131826 33 H 6.837505 3.451376 4.826159 4.247367 2.140768 34 H 4.187634 4.792337 5.761071 0.974752 3.156759 35 H 2.857407 2.245783 6.260663 3.366825 4.127776 36 H 2.465199 7.237394 10.660201 6.072118 6.901919 37 H 4.454149 8.746162 11.414369 6.613248 7.365899 38 H 6.804472 10.820572 12.717913 8.007426 8.853237 39 H 7.145164 9.728672 9.765526 5.780497 7.436011 40 H 4.941037 7.344403 7.993291 3.607177 5.591690 41 H 6.617646 4.527038 2.594836 2.256398 3.683535 42 H 8.901618 4.519626 2.593809 5.995755 6.047067 43 H 7.362217 2.558339 4.520499 5.770328 5.418305 44 H 4.188326 2.346127 6.125164 3.367584 2.079810 45 H 3.573839 3.869429 6.748805 2.732471 2.045493 46 H 4.233124 4.608093 5.525442 2.603121 5.154906 47 H 3.491753 4.346919 6.633372 3.942809 5.966775 48 H 4.630950 3.422950 4.937802 3.350613 5.235070 6 7 8 9 10 6 N 0.000000 7 N 2.273704 0.000000 8 N 4.483801 6.457473 0.000000 9 N 9.185094 11.278350 7.647880 0.000000 10 C 1.325042 1.364833 5.768254 9.961716 0.000000 11 C 2.218410 1.322053 5.693907 11.354216 2.093767 12 C 2.438673 3.610133 3.396909 10.044818 3.477179 13 C 3.294018 4.374044 2.982065 10.017265 4.263714 14 C 4.627093 5.881288 2.484589 10.069829 5.725509 15 C 5.740141 6.874992 3.186467 10.395273 6.747655 16 C 4.752149 6.454016 1.303717 8.911697 6.014391 17 C 6.093421 8.109756 2.312056 7.784551 7.417644 18 C 5.294738 7.418439 1.385118 6.879337 6.601977 19 C 8.254294 10.405364 6.501469 1.163398 9.116197 20 C 5.665674 7.904902 2.467291 5.407389 6.892200 21 C 6.598632 8.866182 3.743659 4.842056 7.791831 22 C 7.308624 9.575614 4.888650 3.516804 8.394018 23 C 7.205042 9.420637 5.101287 2.595984 8.186711 24 C 6.353287 8.514642 4.254156 3.520868 7.326224 25 C 5.529635 7.716078 2.869976 4.846345 6.636096 26 C 4.002232 4.283178 4.442110 11.354845 4.594688 27 C 4.327749 4.296284 5.216040 11.527624 4.641245 28 C 5.405969 4.842188 6.568025 12.846684 5.472121 29 C 6.120186 5.344650 7.233648 13.935705 6.184216 30 C 5.895683 5.330229 6.701569 13.802708 6.149161 31 C 4.907941 4.820892 5.367635 12.576899 5.406217 32 H 2.102928 2.154558 6.391329 9.669468 1.081068 33 H 3.246018 2.150878 6.175205 12.292860 3.154188 34 H 3.143387 4.908475 1.985650 8.154445 4.259696 35 H 5.107959 6.128110 3.327179 10.965874 6.151093 36 H 6.964247 9.009634 3.353706 7.738220 8.278978 37 H 6.988336 9.219475 4.087051 5.644597 8.213173 38 H 8.150250 10.406552 5.848966 3.494744 9.210633 39 H 6.584930 8.623696 4.891571 3.502860 7.427607 40 H 5.091592 7.160771 2.516829 5.660509 6.164986 41 H 4.091916 4.328509 4.974550 10.725907 4.405237 42 H 7.058182 6.052875 8.307729 14.936117 6.994615 43 H 6.702224 6.030572 7.452073 14.709665 6.938856 44 H 3.273799 3.988216 4.097216 10.972097 4.139707 45 H 2.519837 4.204344 2.799651 9.213041 3.758060 46 H 5.616863 6.875788 3.001512 9.668102 6.602588 47 H 6.651671 7.881358 3.483537 10.581642 7.724247 48 H 6.066109 6.852857 4.191045 11.353826 6.924290 11 12 13 14 15 11 C 0.000000 12 C 2.535142 0.000000 13 C 3.353098 1.559231 0.000000 14 C 4.785428 2.565119 1.572405 0.000000 15 C 5.849041 3.934747 2.564149 1.539883 0.000000 16 C 5.476217 2.998395 2.531941 1.507694 2.490867 17 C 7.275264 4.821540 4.836743 3.932168 4.703471 18 C 6.721068 4.411351 4.286618 3.685899 4.373991 19 C 10.394315 8.968732 8.933639 8.938307 9.294060 20 C 7.423630 5.376977 5.290698 4.945708 5.504023 21 C 8.440587 6.432968 6.545637 6.166298 6.800163 22 C 9.308795 7.503849 7.607128 7.362949 7.915037 23 C 9.279641 7.680940 7.633663 7.559406 7.963269 24 C 8.360193 6.818815 6.588547 6.604265 6.893546 25 C 7.388193 5.623942 5.334175 5.240853 5.582579 26 C 3.228187 2.515013 1.527019 2.544807 2.997240 27 C 3.574663 3.565252 2.540420 3.650295 3.697134 28 C 4.216339 4.703060 3.815934 4.798174 4.694141 29 C 4.553724 5.068261 4.358403 5.142509 5.118024 30 C 4.281325 4.391937 3.854042 4.425543 4.635630 31 C 3.627051 3.117116 2.563331 3.117625 3.597899 32 H 3.136396 4.463915 5.189127 6.629499 7.595598 33 H 1.080791 2.870096 3.545932 4.844699 5.849766 34 H 4.297961 2.621631 1.931991 2.547477 3.169055 35 H 4.908516 2.760548 2.173840 1.092593 2.160987 36 H 8.201174 5.778531 5.895394 4.969811 5.705753 37 H 8.708860 6.600562 6.846580 6.337969 7.081212 38 H 10.161335 8.371604 8.573199 8.297090 8.895638 39 H 8.580219 7.261871 6.920411 7.075235 7.231862 40 H 6.807406 5.121635 4.606237 4.609654 4.807133 41 H 3.846946 3.800260 2.736117 3.904736 3.872295 42 H 5.376405 6.112990 5.441450 6.194898 6.085859 43 H 4.953625 5.073359 4.698778 5.089318 5.336367 44 H 2.753012 1.090855 2.189756 2.825228 4.236913 45 H 3.321252 1.089961 2.186481 2.771507 4.214862 46 H 6.006291 4.221433 2.770220 2.166536 1.091532 47 H 6.816964 4.737929 3.519973 2.179853 1.093193 48 H 5.802154 4.245544 2.823894 2.176586 1.092537 16 17 18 19 20 16 C 0.000000 17 C 2.446760 0.000000 18 C 2.239680 1.373257 0.000000 19 C 7.757739 6.635085 5.715958 0.000000 20 C 3.605233 2.543398 1.472068 4.244003 0.000000 21 C 4.739785 3.041536 2.509481 3.727752 1.405681 22 C 5.995462 4.422472 3.783108 2.459123 2.430082 23 C 6.342157 5.227276 4.283386 1.432589 2.811418 24 C 5.548538 4.957981 3.771291 2.460645 2.429656 25 C 4.162098 3.774347 2.491140 3.730150 1.405181 26 C 3.875413 6.268558 5.776034 10.300149 6.775826 27 C 4.899909 7.274289 6.588116 10.539179 7.394714 28 C 6.155895 8.569065 7.943821 11.879225 8.778753 29 C 6.597317 9.019397 8.582479 12.927980 9.570421 30 C 5.879183 8.235368 7.982086 12.743128 9.107949 31 C 4.529599 6.867362 6.622167 11.496295 7.772072 32 H 6.801866 8.025874 7.120215 8.918212 7.201331 33 H 5.742093 7.678673 7.257154 11.302741 8.108920 34 H 2.502723 4.241714 3.219693 7.094706 3.802599 35 H 2.124438 4.280511 4.346313 9.820882 5.713811 36 H 3.506223 1.079667 2.212106 6.628685 2.942737 37 H 4.851331 2.753436 2.735590 4.592333 2.164273 38 H 6.886366 5.087122 4.657871 2.677279 3.413511 39 H 6.186598 5.896776 4.640368 2.680576 3.412670 40 H 3.775982 4.042133 2.689266 4.603785 2.153040 41 H 4.931092 7.184981 6.323090 9.781274 6.941432 42 H 7.662926 10.087564 9.659916 13.944625 10.641372 43 H 6.513543 8.783919 8.673362 13.631546 9.875634 44 H 3.400423 5.163108 5.023750 9.879567 6.132633 45 H 2.608997 3.978064 3.575104 8.124170 4.496422 46 H 2.770474 4.827928 4.215292 8.603974 5.110471 47 H 2.703684 4.519953 4.425136 9.471811 5.611528 48 H 3.443077 5.734921 5.427585 10.268679 6.548932 21 22 23 24 25 21 C 0.000000 22 C 1.387642 0.000000 23 C 2.418381 1.405540 0.000000 24 C 2.792061 2.428520 1.404350 0.000000 25 C 2.418110 2.793477 2.419170 1.388786 0.000000 26 C 8.057066 9.093220 9.040366 7.919448 6.711057 27 C 8.731410 9.632390 9.379966 8.148526 7.069180 28 C 10.117817 11.019576 10.744126 9.492416 8.437221 29 C 10.874583 11.877414 11.729200 10.531368 9.392995 30 C 10.349026 11.453288 11.468185 10.363128 9.133723 31 C 8.989622 10.117717 10.192708 9.137989 7.876080 32 H 8.013573 8.448503 8.131701 7.320886 6.823265 33 H 9.154709 10.108632 10.137129 9.200173 8.146823 34 H 5.131301 6.011387 5.846535 4.719467 3.540163 35 H 6.824527 8.093013 8.418823 7.550185 6.173550 36 H 2.938563 4.264579 5.292659 5.299642 4.299256 37 H 1.084838 2.135304 3.395698 3.876607 3.406158 38 H 2.150263 1.084464 2.158837 3.410057 3.877900 39 H 3.876520 3.410414 2.157985 1.084471 2.150394 40 H 3.399125 3.876886 3.401596 2.145747 1.083424 41 H 8.293129 9.078109 8.694130 7.412498 6.437025 42 H 11.951846 12.943253 12.766169 11.548495 10.432591 43 H 11.070752 12.228312 12.327242 11.268138 10.005014 44 H 7.110530 8.261413 8.561868 7.768242 6.534717 45 H 5.450629 6.538130 6.819280 6.081081 4.897105 46 H 6.471095 7.457364 7.336263 6.172249 4.941717 47 H 6.815091 7.971215 8.126054 7.152785 5.839349 48 H 7.860217 8.961769 8.960586 7.839529 6.556916 26 27 28 29 30 26 C 0.000000 27 C 1.397670 0.000000 28 C 2.412408 1.389388 0.000000 29 C 2.831769 2.435812 1.389713 0.000000 30 C 2.450096 2.795576 2.389666 1.394540 0.000000 31 C 1.398165 2.385186 2.727535 2.398486 1.387337 32 H 5.563855 5.469372 6.268497 7.072250 7.146591 33 H 3.050565 3.492989 3.869223 3.889910 3.486894 34 H 3.206406 3.623646 5.012545 5.896084 5.651934 35 H 2.769462 4.063294 5.020608 5.067314 4.099632 36 H 7.322725 8.349337 9.639449 10.059980 9.231972 37 H 8.368833 9.182976 10.555373 11.198472 10.549116 38 H 10.075354 10.658221 12.046996 12.876104 12.407148 39 H 8.132803 8.176692 9.467673 10.600067 10.574060 40 H 5.882787 6.128100 7.475419 8.479426 8.310160 41 H 2.150086 1.081390 2.148980 3.409448 3.876810 42 H 3.914928 3.409056 2.147496 1.083480 2.169833 43 H 3.414985 3.878707 3.388883 2.170748 1.083818 44 H 2.739400 3.972555 4.906409 4.966902 4.044863 45 H 3.464364 4.474317 5.696665 6.126310 5.434286 46 H 3.308314 3.673963 4.762919 5.454162 5.214628 47 H 4.009989 4.759966 5.677827 5.984020 5.405446 48 H 2.656353 3.219615 3.963305 4.255381 3.840310 31 32 33 34 35 31 C 0.000000 32 H 6.442588 0.000000 33 H 3.035791 4.168002 0.000000 34 H 4.446092 4.886049 4.880462 0.000000 35 H 2.819714 7.130244 4.765712 3.535548 0.000000 36 H 7.866556 8.839815 8.611752 5.276962 5.227307 37 H 9.167852 8.503441 9.358757 5.669178 6.844461 38 H 11.056676 9.225561 10.965807 7.035657 8.965672 39 H 9.425354 7.327285 9.446203 4.994500 8.082906 40 H 7.109495 6.415700 7.527487 2.750789 5.624584 41 H 3.373279 5.086124 4.047145 3.186890 4.554741 42 H 3.394017 7.834602 4.650535 6.948725 6.076395 43 H 2.135632 7.956954 4.028717 6.569412 4.559805 44 H 2.812822 5.176620 2.720282 3.614343 2.577029 45 H 4.115702 4.607934 3.812759 2.511812 3.066720 46 H 4.221200 7.341948 6.162095 2.741534 3.061458 47 H 4.411963 8.569606 6.785933 3.985406 2.528052 48 H 3.037102 7.814225 5.640156 3.824599 2.478354 36 37 38 39 40 36 H 0.000000 37 H 2.316105 0.000000 38 H 4.726347 2.461181 0.000000 39 H 6.314288 4.961013 4.304538 0.000000 40 H 4.769426 4.302091 4.961318 2.476462 0.000000 41 H 8.259800 8.854657 10.124472 7.337997 5.453248 42 H 11.124493 12.281475 13.946885 11.575894 9.499679 43 H 9.731666 11.187224 13.151160 11.532324 9.223430 44 H 6.055171 7.136793 9.076023 8.270770 6.079155 45 H 4.880729 5.571652 7.364030 6.636687 4.569297 46 H 5.841849 6.909044 8.483688 6.395729 4.060652 47 H 5.416008 7.004230 8.902561 7.568373 5.178947 48 H 6.735108 8.143893 9.953124 8.100937 5.715769 41 42 43 44 45 41 H 0.000000 42 H 4.290715 0.000000 43 H 4.960031 2.535507 0.000000 44 H 4.453827 5.964411 4.524453 0.000000 45 H 4.544124 7.181497 6.085304 1.775250 0.000000 46 H 3.541580 6.413679 6.040039 4.759972 4.422956 47 H 4.951160 6.902939 5.971693 4.932341 4.876471 48 H 3.604350 5.157630 4.526125 4.417436 4.761916 46 47 48 46 H 0.000000 47 H 1.778704 0.000000 48 H 1.773006 1.774650 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307739 0.0724668 0.0649119 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2731075003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.2144192688 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.025222 0.009394 -0.017423 Rot= 1.000000 -0.000589 -0.000180 0.000685 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48162578 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000179498 0.000619426 0.000322486 2 9 0.000254791 0.000476617 0.000154262 3 9 -0.000101738 0.000018903 -0.000003372 4 8 -0.000151539 0.000193118 0.000088615 5 7 -0.000150445 0.000969951 0.001682284 6 7 -0.000020088 -0.000175922 -0.000441365 7 7 0.000026052 -0.000025419 -0.000034183 8 7 0.000688253 0.000954127 0.000769853 9 7 0.000050706 -0.000017594 0.000035358 10 6 -0.000305632 0.000286624 0.000011575 11 6 0.000821609 -0.000255006 -0.000505046 12 6 0.000160843 -0.000285089 -0.000790741 13 6 -0.000186285 -0.000411932 -0.000444877 14 6 -0.000000837 -0.000312558 0.000320461 15 6 -0.000020905 -0.000364845 -0.000127830 16 6 -0.000490475 -0.000235242 -0.000356469 17 6 -0.000166304 -0.000348472 -0.000194766 18 6 -0.000316646 0.000225486 -0.000170295 19 6 0.000012891 -0.000029356 0.000040511 20 6 0.000029299 0.000061560 0.000053608 21 6 0.000045674 -0.000028072 -0.000063011 22 6 0.000081001 -0.000020974 -0.000013107 23 6 -0.000008187 0.000010539 0.000023258 24 6 -0.000040408 -0.000008115 0.000069267 25 6 0.000057687 -0.000018224 -0.000030904 26 6 -0.000361838 0.000285117 -0.000627991 27 6 0.000082881 0.000144209 -0.000043901 28 6 0.000098394 0.000068191 -0.000183403 29 6 0.000047697 -0.000066180 0.000039277 30 6 0.000054529 0.000052697 -0.000015736 31 6 0.000097489 0.000032830 -0.000000094 32 1 0.000020000 0.000048076 0.000027181 33 1 -0.000041014 0.000212631 0.000157603 34 1 0.000317515 -0.001034249 -0.000017391 35 1 0.000033581 -0.000267283 0.000236306 36 1 -0.000098990 -0.000102474 0.000030258 37 1 -0.000098991 0.000016441 -0.000000776 38 1 0.000014467 -0.000022025 0.000065561 39 1 0.000063791 -0.000031304 0.000003459 40 1 -0.000062032 0.000014770 -0.000107930 41 1 0.000010968 -0.000006312 -0.000044480 42 1 0.000050456 0.000033314 -0.000100994 43 1 -0.000079711 0.000047216 -0.000069133 44 1 -0.000388403 0.000202062 -0.000138865 45 1 -0.000195738 -0.000478155 0.000386628 46 1 0.000154353 -0.000143115 0.000018264 47 1 -0.000003325 -0.000092261 -0.000005681 48 1 -0.000164895 -0.000193724 -0.000003733 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682284 RMS 0.000304077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002158083 RMS 0.000363657 Search for a local minimum. Step number 3 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.14D-04 DEPred=-3.49D-04 R= 3.26D-01 Trust test= 3.26D-01 RLast= 1.70D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.00237 0.00291 0.00482 0.00739 Eigenvalues --- 0.00988 0.01111 0.01259 0.01286 0.01481 Eigenvalues --- 0.01587 0.01652 0.01652 0.01736 0.01766 Eigenvalues --- 0.01949 0.02017 0.02022 0.02086 0.02092 Eigenvalues --- 0.02108 0.02116 0.02125 0.02129 0.02130 Eigenvalues --- 0.02160 0.02161 0.02168 0.02188 0.02194 Eigenvalues --- 0.02206 0.02218 0.02226 0.02278 0.02373 Eigenvalues --- 0.02396 0.02474 0.02526 0.04203 0.04420 Eigenvalues --- 0.04791 0.05065 0.05479 0.05518 0.05593 Eigenvalues --- 0.05696 0.06505 0.07220 0.09408 0.12744 Eigenvalues --- 0.15485 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16063 0.16480 Eigenvalues --- 0.17183 0.17594 0.20178 0.22000 0.22377 Eigenvalues --- 0.22965 0.23087 0.23240 0.23471 0.23762 Eigenvalues --- 0.23909 0.24033 0.24537 0.24644 0.24954 Eigenvalues --- 0.24993 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25186 0.25318 0.26210 0.28191 0.29101 Eigenvalues --- 0.29278 0.30543 0.31984 0.33775 0.34127 Eigenvalues --- 0.34365 0.34481 0.34561 0.34624 0.34916 Eigenvalues --- 0.35314 0.35371 0.35385 0.35405 0.35452 Eigenvalues --- 0.35480 0.35553 0.35744 0.35781 0.35838 Eigenvalues --- 0.35956 0.39429 0.40564 0.41147 0.41851 Eigenvalues --- 0.42338 0.43130 0.44081 0.44744 0.44770 Eigenvalues --- 0.45869 0.46076 0.46155 0.46370 0.46668 Eigenvalues --- 0.47211 0.47533 0.47578 0.48533 0.50206 Eigenvalues --- 0.51180 0.51829 0.52837 0.55449 0.57489 Eigenvalues --- 0.60809 0.63498 1.25502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.85953378D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.23215 0.79859 -0.03074 Iteration 1 RMS(Cart)= 0.07265692 RMS(Int)= 0.00060732 Iteration 2 RMS(Cart)= 0.00165608 RMS(Int)= 0.00001117 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00001117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31753 0.00009 0.00087 -0.00161 -0.00075 3.31678 R2 3.26951 -0.00016 -0.00078 0.00149 0.00072 3.27023 R3 2.58118 -0.00002 -0.00026 0.00046 0.00019 2.58137 R4 2.54697 -0.00009 0.00018 -0.00039 -0.00021 2.54676 R5 2.66246 0.00061 0.00132 -0.00194 -0.00062 2.66184 R6 1.84201 0.00033 0.00063 -0.00179 -0.00116 1.84085 R7 2.57206 -0.00028 0.00049 -0.00112 -0.00062 2.57144 R8 2.55804 0.00051 -0.00049 0.00105 0.00057 2.55860 R9 2.73399 0.00082 -0.00153 0.00239 0.00086 2.73485 R10 2.50397 0.00004 -0.00051 0.00102 0.00050 2.50447 R11 2.57916 -0.00019 0.00008 0.00007 0.00014 2.57930 R12 2.49832 -0.00017 -0.00036 0.00064 0.00028 2.49859 R13 2.46367 0.00038 -0.00077 0.00132 0.00054 2.46421 R14 2.61749 0.00003 -0.00049 0.00059 0.00009 2.61758 R15 2.19850 0.00006 0.00002 -0.00006 -0.00003 2.19847 R16 2.04292 0.00003 0.00014 -0.00036 -0.00022 2.04271 R17 2.04240 -0.00002 0.00043 -0.00087 -0.00043 2.04197 R18 2.94652 0.00061 -0.00463 0.00678 0.00215 2.94867 R19 2.06142 0.00045 0.00068 -0.00088 -0.00019 2.06123 R20 2.05973 0.00053 0.00113 -0.00153 -0.00040 2.05932 R21 2.97141 0.00034 -0.00510 0.00716 0.00205 2.97347 R22 2.88565 0.00119 -0.00103 0.00181 0.00078 2.88642 R23 2.90996 0.00070 -0.00062 0.00094 0.00031 2.91027 R24 2.84913 0.00014 -0.00248 0.00318 0.00069 2.84982 R25 2.06470 -0.00023 0.00112 -0.00230 -0.00118 2.06352 R26 2.06270 0.00021 0.00041 -0.00075 -0.00033 2.06236 R27 2.06584 0.00005 0.00026 -0.00073 -0.00047 2.06537 R28 2.06460 -0.00006 0.00010 -0.00047 -0.00037 2.06423 R29 2.59508 0.00004 0.00043 -0.00062 -0.00019 2.59489 R30 2.04028 0.00010 0.00011 -0.00025 -0.00014 2.04014 R31 2.78181 0.00017 -0.00007 -0.00021 -0.00028 2.78153 R32 2.70720 0.00011 0.00001 -0.00003 -0.00002 2.70718 R33 2.65635 0.00003 0.00005 -0.00013 -0.00008 2.65628 R34 2.65541 0.00009 -0.00028 0.00051 0.00023 2.65564 R35 2.62226 0.00015 -0.00003 0.00006 0.00003 2.62229 R36 2.05005 0.00009 0.00013 -0.00033 -0.00020 2.04985 R37 2.65609 -0.00000 0.00007 -0.00013 -0.00006 2.65603 R38 2.04934 0.00006 0.00012 -0.00029 -0.00017 2.04917 R39 2.65384 0.00005 0.00007 -0.00010 -0.00003 2.65381 R40 2.62443 0.00015 0.00003 -0.00006 -0.00003 2.62439 R41 2.04935 0.00006 0.00013 -0.00030 -0.00018 2.04918 R42 2.04737 0.00010 0.00025 -0.00042 -0.00016 2.04721 R43 2.64121 0.00027 0.00061 -0.00123 -0.00062 2.64059 R44 2.64215 0.00012 -0.00151 0.00218 0.00067 2.64282 R45 2.62556 0.00019 0.00006 -0.00004 0.00001 2.62558 R46 2.04353 -0.00001 0.00002 -0.00023 -0.00021 2.04332 R47 2.62618 -0.00011 0.00029 -0.00049 -0.00020 2.62597 R48 2.63530 0.00002 0.00014 -0.00020 -0.00006 2.63524 R49 2.04748 0.00011 0.00017 -0.00041 -0.00024 2.04724 R50 2.62169 0.00018 -0.00004 0.00001 -0.00003 2.62165 R51 2.04812 0.00011 0.00012 -0.00032 -0.00020 2.04791 A1 1.55618 0.00012 -0.00163 0.00259 0.00097 1.55715 A2 1.86536 0.00139 0.00483 -0.00483 0.00000 1.86536 A3 1.91298 -0.00028 0.00102 -0.00142 -0.00041 1.91257 A4 2.10389 -0.00010 -0.00079 0.00137 0.00054 2.10444 A5 2.26352 0.00036 0.00006 -0.00098 -0.00095 2.26257 A6 1.78246 0.00011 -0.00084 0.00129 0.00047 1.78293 A7 1.78675 -0.00013 0.00058 -0.00089 -0.00031 1.78644 A8 1.96825 -0.00016 -0.00215 0.00330 0.00115 1.96939 A9 2.01405 0.00014 0.00014 -0.00028 -0.00014 2.01391 A10 2.12096 -0.00005 -0.00025 0.00041 0.00017 2.12113 A11 2.14814 -0.00009 0.00013 -0.00018 -0.00004 2.14810 A12 1.92852 0.00015 -0.00096 0.00133 0.00038 1.92890 A13 2.14218 -0.00002 0.00117 -0.00243 -0.00126 2.14092 A14 2.21242 -0.00013 -0.00018 0.00105 0.00087 2.21329 A15 1.94908 0.00216 -0.00325 0.00514 0.00189 1.95097 A16 1.90740 -0.00048 -0.00144 0.00352 0.00209 1.90949 A17 1.86114 -0.00060 0.00417 -0.00597 -0.00180 1.85934 A18 1.92311 -0.00062 -0.00172 0.00203 0.00031 1.92342 A19 1.91953 -0.00081 0.00181 -0.00427 -0.00247 1.91707 A20 1.90211 0.00033 0.00067 -0.00077 -0.00010 1.90201 A21 1.91849 0.00099 0.00277 -0.00339 -0.00060 1.91789 A22 1.92799 -0.00054 -0.00165 0.00134 -0.00029 1.92770 A23 1.86546 -0.00032 0.00663 -0.00952 -0.00289 1.86256 A24 1.91966 -0.00129 -0.00737 0.00926 0.00189 1.92155 A25 1.90507 -0.00028 -0.00246 0.00230 -0.00015 1.90492 A26 1.92638 0.00148 0.00243 -0.00053 0.00191 1.92829 A27 1.93637 0.00044 0.00027 -0.00027 0.00003 1.93640 A28 1.92964 -0.00097 -0.01082 0.01336 0.00253 1.93217 A29 1.88422 0.00033 0.00494 -0.00630 -0.00136 1.88285 A30 1.91343 0.00064 -0.00026 0.00219 0.00195 1.91539 A31 1.90535 -0.00012 0.00298 -0.00230 0.00070 1.90605 A32 1.89399 -0.00035 0.00314 -0.00716 -0.00404 1.88995 A33 1.91399 0.00001 0.00098 -0.00289 -0.00190 1.91209 A34 1.93061 0.00001 -0.00142 0.00260 0.00118 1.93179 A35 1.92678 0.00026 0.00087 -0.00127 -0.00040 1.92638 A36 1.90254 -0.00006 -0.00070 0.00153 0.00083 1.90337 A37 1.89442 -0.00006 0.00058 -0.00079 -0.00021 1.89421 A38 1.89489 -0.00016 -0.00030 0.00083 0.00052 1.89541 A39 1.98041 -0.00008 0.00236 -0.00367 -0.00124 1.97917 A40 2.13775 -0.00044 0.00019 0.00001 0.00028 2.13803 A41 2.16484 0.00053 -0.00240 0.00330 0.00099 2.16583 A42 1.93189 -0.00006 0.00064 -0.00127 -0.00060 1.93129 A43 2.10996 -0.00000 -0.00096 0.00200 0.00104 2.11100 A44 2.24100 0.00007 0.00045 -0.00086 -0.00041 2.24059 A45 1.98792 0.00018 0.00078 -0.00104 -0.00025 1.98767 A46 2.08395 -0.00020 -0.00064 0.00027 -0.00038 2.08357 A47 2.21128 0.00002 -0.00015 0.00079 0.00063 2.21191 A48 2.11837 0.00008 0.00051 -0.00060 -0.00009 2.11827 A49 2.09321 -0.00004 -0.00053 0.00037 -0.00016 2.09305 A50 2.07161 -0.00004 0.00002 0.00023 0.00025 2.07186 A51 2.11022 0.00003 -0.00001 -0.00012 -0.00014 2.11009 A52 2.09679 -0.00005 0.00015 -0.00023 -0.00008 2.09672 A53 2.07598 0.00002 -0.00013 0.00035 0.00021 2.07619 A54 2.09353 0.00002 0.00008 -0.00022 -0.00014 2.09339 A55 2.10100 0.00002 -0.00015 0.00037 0.00021 2.10121 A56 2.08861 -0.00004 0.00007 -0.00014 -0.00007 2.08854 A57 2.09608 0.00001 0.00012 -0.00032 -0.00020 2.09588 A58 2.09969 0.00003 0.00010 -0.00026 -0.00016 2.09953 A59 2.08742 -0.00004 -0.00022 0.00058 0.00035 2.08777 A60 2.09472 0.00004 0.00014 -0.00033 -0.00018 2.09454 A61 2.08896 -0.00005 0.00001 -0.00001 -0.00000 2.08896 A62 2.09950 0.00001 -0.00015 0.00033 0.00018 2.09968 A63 2.10880 -0.00001 -0.00002 -0.00012 -0.00014 2.10865 A64 2.08111 -0.00007 -0.00031 0.00034 0.00003 2.08114 A65 2.09326 0.00008 0.00033 -0.00022 0.00011 2.09338 A66 2.10367 0.00022 0.00406 -0.00588 -0.00184 2.10183 A67 2.13518 0.00005 -0.00456 0.00628 0.00170 2.13688 A68 2.04388 -0.00027 0.00050 -0.00060 -0.00010 2.04378 A69 2.09259 0.00012 -0.00049 0.00054 0.00006 2.09265 A70 2.09003 -0.00001 0.00066 -0.00083 -0.00018 2.08986 A71 2.10049 -0.00010 -0.00014 0.00024 0.00010 2.10060 A72 2.07153 0.00005 -0.00017 0.00031 0.00013 2.07166 A73 2.07467 -0.00008 0.00026 -0.00056 -0.00030 2.07437 A74 2.13698 0.00003 -0.00008 0.00025 0.00017 2.13715 A75 2.06381 -0.00004 0.00006 -0.00010 -0.00004 2.06377 A76 2.09469 -0.00001 0.00036 -0.00090 -0.00055 2.09415 A77 2.12468 0.00005 -0.00042 0.00100 0.00058 2.12526 A78 2.07912 0.00004 -0.00019 0.00012 -0.00006 2.07906 A79 2.12575 -0.00004 0.00000 0.00032 0.00032 2.12607 A80 2.07832 0.00000 0.00018 -0.00044 -0.00026 2.07806 A81 2.08255 -0.00003 -0.00269 0.00400 0.00130 2.08385 A82 2.05063 -0.00010 0.00251 -0.00383 -0.00134 2.04929 A83 2.14999 0.00012 0.00019 -0.00022 -0.00003 2.14996 A84 3.13942 0.00001 0.00009 0.00014 0.00023 3.13965 A85 3.14470 -0.00002 -0.00027 0.00010 -0.00017 3.14453 D1 0.00899 -0.00050 -0.01233 0.00883 -0.00348 0.00551 D2 3.13039 -0.00010 0.00839 -0.00996 -0.00160 3.12879 D3 0.00043 0.00040 0.00971 -0.00667 0.00305 0.00348 D4 -3.11553 0.00020 0.00391 -0.00174 0.00217 -3.11336 D5 1.16139 -0.00003 0.00761 -0.00541 0.00222 1.16361 D6 -0.96017 0.00128 0.01609 -0.01564 0.00045 -0.95972 D7 -3.05640 -0.00001 0.01005 -0.00997 0.00006 -3.05635 D8 0.00436 0.00019 0.00654 -0.00661 -0.00007 0.00429 D9 3.07320 0.00012 0.01015 -0.02016 -0.01003 3.06317 D10 -0.00666 -0.00016 -0.00547 0.00542 -0.00005 -0.00671 D11 3.12405 0.00007 -0.00220 0.00117 -0.00103 3.12302 D12 -3.06681 -0.00004 -0.00946 0.02047 0.01100 -3.05581 D13 0.06390 0.00018 -0.00619 0.01622 0.01002 0.07392 D14 -1.57353 0.00017 -0.00234 0.00469 0.00235 -1.57117 D15 2.57735 -0.00015 0.00297 -0.00371 -0.00074 2.57661 D16 0.52378 0.00004 0.00064 -0.00134 -0.00071 0.52307 D17 1.47896 0.00004 0.00210 -0.01190 -0.00979 1.46917 D18 -0.65335 -0.00028 0.00741 -0.02029 -0.01288 -0.66623 D19 -2.70692 -0.00009 0.00507 -0.01793 -0.01286 -2.71977 D20 -0.00082 -0.00017 -0.00578 0.00595 0.00016 -0.00066 D21 3.13224 -0.00008 -0.00057 -0.00051 -0.00109 3.13115 D22 -0.00300 0.00008 0.00269 -0.00288 -0.00020 -0.00320 D23 -3.13591 -0.00001 -0.00260 0.00368 0.00108 -3.13484 D24 0.00566 0.00005 0.00177 -0.00163 0.00014 0.00580 D25 -3.12451 -0.00019 -0.00167 0.00286 0.00119 -3.12332 D26 -0.01590 0.00047 0.01144 -0.00851 0.00291 -0.01299 D27 -3.13694 0.00007 -0.00966 0.01066 0.00101 -3.13593 D28 0.01644 -0.00015 -0.00374 0.00326 -0.00048 0.01596 D29 -3.13400 -0.00020 -0.00534 0.00494 -0.00041 -3.13441 D30 0.93113 0.00004 0.00727 -0.02019 -0.01293 0.91820 D31 3.05766 -0.00083 0.00222 -0.01469 -0.01246 3.04521 D32 -1.10965 0.00002 -0.00091 -0.00808 -0.00900 -1.11865 D33 3.05439 0.00046 0.00206 -0.01083 -0.00878 3.04561 D34 -1.10226 -0.00041 -0.00299 -0.00533 -0.00830 -1.11057 D35 1.01361 0.00044 -0.00612 0.00128 -0.00485 1.00876 D36 -1.13156 -0.00005 0.00294 -0.01321 -0.01028 -1.14184 D37 0.99497 -0.00091 -0.00210 -0.00771 -0.00981 0.98516 D38 3.11084 -0.00006 -0.00524 -0.00110 -0.00635 3.10449 D39 -1.04651 0.00045 0.03224 0.02374 0.05598 -0.99053 D40 1.08029 0.00090 0.02476 0.03547 0.06022 1.14050 D41 -3.13358 0.00013 0.02531 0.03065 0.05595 -3.07762 D42 3.11581 0.00041 0.03467 0.02099 0.05567 -3.11170 D43 -1.04059 0.00087 0.02719 0.03272 0.05992 -0.98067 D44 1.02874 0.00009 0.02774 0.02789 0.05565 1.08439 D45 1.01274 0.00064 0.04092 0.01249 0.05341 1.06615 D46 3.13954 0.00109 0.03344 0.02422 0.05765 -3.08600 D47 -1.07433 0.00032 0.03399 0.01939 0.05338 -1.02094 D48 -0.05498 0.00002 0.01937 0.00221 0.02157 -0.03340 D49 3.12017 0.00026 0.01984 0.00968 0.02950 -3.13352 D50 2.01916 0.00087 0.02509 -0.00594 0.01915 2.03831 D51 -1.08889 0.00110 0.02555 0.00152 0.02708 -1.06181 D52 -2.15224 0.00003 0.01592 0.00666 0.02260 -2.12965 D53 1.02290 0.00027 0.01638 0.01413 0.03052 1.05342 D54 0.99795 -0.00035 -0.00850 0.00525 -0.00324 0.99471 D55 3.09692 -0.00042 -0.00964 0.00694 -0.00270 3.09423 D56 -1.08855 -0.00044 -0.01038 0.00884 -0.00154 -1.09009 D57 -1.13828 0.00013 0.00511 -0.01290 -0.00780 -1.14608 D58 0.96069 0.00007 0.00397 -0.01121 -0.00725 0.95344 D59 3.05840 0.00004 0.00323 -0.00931 -0.00609 3.05231 D60 3.07233 0.00025 -0.00035 -0.00411 -0.00446 3.06787 D61 -1.11188 0.00018 -0.00149 -0.00242 -0.00391 -1.11580 D62 0.98583 0.00016 -0.00223 -0.00053 -0.00275 0.98307 D63 2.36730 -0.00025 0.01350 -0.01705 -0.00356 2.36375 D64 -0.79665 0.00019 0.03642 -0.03794 -0.00150 -0.79815 D65 -1.77565 0.00010 0.00656 -0.00705 -0.00050 -1.77615 D66 1.34359 0.00054 0.02949 -0.02793 0.00156 1.34514 D67 0.30393 0.00012 0.01190 -0.01282 -0.00093 0.30301 D68 -2.86002 0.00056 0.03483 -0.03371 0.00113 -2.85888 D69 -0.00926 -0.00024 -0.00569 0.00354 -0.00214 -0.01141 D70 -3.14124 -0.00018 -0.00394 0.00172 -0.00222 3.13972 D71 3.10426 -0.00002 0.00065 -0.00181 -0.00116 3.10310 D72 -0.02772 0.00003 0.00240 -0.00363 -0.00123 -0.02895 D73 2.88502 0.00004 0.00154 -0.00189 -0.00035 2.88468 D74 -0.25611 0.00001 0.00150 -0.00168 -0.00018 -0.25629 D75 -0.26666 -0.00002 -0.00028 0.00001 -0.00027 -0.26692 D76 2.87539 -0.00004 -0.00032 0.00022 -0.00010 2.87529 D77 3.12958 -0.00001 -0.00059 0.00119 0.00060 3.13018 D78 -0.03310 -0.00000 -0.00039 0.00085 0.00045 -0.03264 D79 -0.01246 0.00002 -0.00054 0.00098 0.00043 -0.01203 D80 3.10805 0.00003 -0.00035 0.00064 0.00028 3.10833 D81 -3.13284 0.00001 0.00068 -0.00132 -0.00064 -3.13349 D82 0.00267 0.00000 0.00104 -0.00206 -0.00102 0.00164 D83 0.00919 -0.00001 0.00063 -0.00111 -0.00048 0.00872 D84 -3.13848 -0.00002 0.00099 -0.00185 -0.00086 -3.13934 D85 0.00664 -0.00001 0.00012 -0.00022 -0.00010 0.00654 D86 3.13815 -0.00000 0.00007 -0.00010 -0.00003 3.13812 D87 -3.11411 -0.00002 -0.00007 0.00012 0.00005 -3.11407 D88 0.01739 -0.00001 -0.00012 0.00025 0.00012 0.01751 D89 3.14119 0.00000 -0.00015 0.00026 0.00011 3.14130 D90 0.00261 -0.00000 0.00022 -0.00041 -0.00019 0.00241 D91 0.00962 -0.00000 -0.00010 0.00013 0.00004 0.00965 D92 -3.12897 -0.00001 0.00027 -0.00054 -0.00027 -3.12924 D93 3.13878 0.00000 0.00024 -0.00040 -0.00016 3.13862 D94 -0.00090 0.00000 0.00015 -0.00023 -0.00008 -0.00098 D95 -0.00583 0.00001 -0.00013 0.00027 0.00015 -0.00568 D96 3.13768 0.00001 -0.00022 0.00044 0.00022 3.13791 D97 -0.00016 -0.00000 -0.00030 0.00050 0.00019 0.00003 D98 -3.13563 0.00001 -0.00066 0.00124 0.00058 -3.13505 D99 3.13951 -0.00000 -0.00021 0.00033 0.00012 3.13962 D100 0.00404 0.00001 -0.00057 0.00107 0.00050 0.00454 D101 -3.10985 0.00005 -0.00316 0.00919 0.00602 -3.10383 D102 0.01905 0.00013 -0.00027 0.00519 0.00491 0.02397 D103 -0.00010 -0.00017 -0.00370 0.00224 -0.00146 -0.00156 D104 3.12880 -0.00009 -0.00080 -0.00176 -0.00257 3.12624 D105 -0.02507 0.00023 0.00240 -0.00280 -0.00041 -0.02548 D106 3.10845 -0.00009 0.00351 -0.01051 -0.00702 3.10143 D107 -3.13420 0.00045 0.00277 0.00453 0.00731 -3.12690 D108 -0.00068 0.00013 0.00388 -0.00319 0.00070 0.00001 D109 3.14090 0.00008 0.00134 -0.00078 0.00056 3.14146 D110 0.00101 0.00008 0.00109 0.00009 0.00118 0.00219 D111 0.01207 0.00000 -0.00157 0.00325 0.00168 0.01375 D112 -3.12782 0.00001 -0.00182 0.00413 0.00230 -3.12552 D113 -3.14099 0.00005 0.00133 -0.00076 0.00057 -3.14043 D114 -0.00084 -0.00004 -0.00006 -0.00034 -0.00039 -0.00123 D115 -0.00111 0.00005 0.00158 -0.00163 -0.00005 -0.00116 D116 3.13905 -0.00004 0.00020 -0.00121 -0.00101 3.13803 D117 0.00032 -0.00009 -0.00148 0.00075 -0.00073 -0.00041 D118 3.14146 -0.00014 -0.00160 -0.00025 -0.00185 3.13961 D119 -3.13981 0.00000 -0.00007 0.00032 0.00025 -3.13956 D120 0.00133 -0.00005 -0.00020 -0.00067 -0.00087 0.00046 D121 3.13423 -0.00032 -0.00022 -0.00585 -0.00607 3.12817 D122 0.00058 -0.00000 -0.00129 0.00170 0.00041 0.00098 D123 -0.00692 -0.00027 -0.00010 -0.00488 -0.00498 -0.01190 D124 -3.14058 0.00005 -0.00117 0.00267 0.00150 -3.13908 Item Value Threshold Converged? Maximum Force 0.002158 0.000002 NO RMS Force 0.000364 0.000001 NO Maximum Displacement 0.279596 0.000006 NO RMS Displacement 0.072892 0.000004 NO Predicted change in Energy=-1.995860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.014830 7.896110 6.638445 2 9 0 -2.043200 10.812541 2.878669 3 9 0 2.345681 9.573426 -0.088289 4 8 0 1.101709 8.378644 4.388390 5 7 0 1.145330 11.126847 5.083205 6 7 0 2.181809 10.820128 5.909802 7 7 0 2.770573 12.471967 4.462259 8 7 0 -0.511035 7.341489 6.489351 9 7 0 3.758838 4.349751 12.083232 10 6 0 3.125370 11.653331 5.495180 11 6 0 1.521169 12.107665 4.228844 12 6 0 -0.085182 10.366657 5.132212 13 6 0 -0.053552 9.150174 4.155524 14 6 0 -1.346854 8.273502 4.341786 15 6 0 -1.315848 7.042912 3.416347 16 6 0 -1.487682 7.828974 5.775944 17 6 0 -2.231530 7.227794 8.029319 18 6 0 -0.901172 7.002481 7.774478 19 6 0 2.973098 4.803712 11.355229 20 6 0 0.092013 6.446170 8.707566 21 6 0 -0.162033 6.372188 10.088078 22 6 0 0.775895 5.833488 10.957381 23 6 0 2.002462 5.360111 10.460487 24 6 0 2.270794 5.439101 9.084291 25 6 0 1.324155 5.976359 8.221789 26 6 0 0.042483 9.662801 2.719896 27 6 0 1.160258 9.365804 1.935716 28 6 0 1.257056 9.875092 0.646657 29 6 0 0.275122 10.685150 0.089327 30 6 0 -0.845249 10.990426 0.861485 31 6 0 -0.938848 10.478366 2.147442 32 1 0 4.101358 11.678161 5.959177 33 1 0 0.863301 12.501727 3.467568 34 1 0 1.005837 7.986311 5.274860 35 1 0 -2.210424 8.891909 4.088393 36 1 0 -2.785593 7.019793 8.932244 37 1 0 -1.092630 6.756360 10.491873 38 1 0 0.572616 5.783414 12.021355 39 1 0 3.218150 5.077361 8.700186 40 1 0 1.529832 6.031193 7.159570 41 1 0 1.951716 8.750623 2.341068 42 1 0 0.393142 11.063279 -0.919012 43 1 0 -1.644607 11.618056 0.485276 44 1 0 -0.924813 11.020382 4.892616 45 1 0 -0.191592 10.014677 6.158047 46 1 0 -0.414603 6.459974 3.613819 47 1 0 -2.192581 6.412074 3.583415 48 1 0 -1.305268 7.354557 2.369459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.856495 0.000000 3 F 8.763414 5.440637 0.000000 4 O 4.716087 4.253653 4.797461 0.000000 5 N 5.492119 3.889150 5.531574 2.835011 0.000000 6 N 6.007151 5.199858 6.128476 3.072809 1.360746 7 N 7.690588 5.332341 5.411983 4.421069 2.199167 8 N 2.568817 5.237628 7.510507 2.844410 4.364599 9 N 9.386424 12.655247 13.320275 9.083111 10.087608 10 C 7.288746 5.853817 6.009081 4.005466 2.089848 11 C 6.642188 4.025549 5.073444 3.755929 1.353954 12 C 4.117667 3.018460 5.813084 2.431908 1.447222 13 C 4.062849 2.890073 4.893405 1.408585 2.491013 14 C 2.863427 3.012031 5.911868 2.451262 3.860345 15 C 3.741176 3.876627 5.665049 2.928076 5.051172 16 C 1.755163 4.195769 7.219905 2.988710 4.276518 17 C 1.730531 6.278143 9.609809 5.068659 5.940151 18 C 2.560605 6.307910 8.886784 4.167847 5.333059 19 C 8.225951 11.537823 12.413619 8.051030 9.091813 20 C 4.004505 7.589491 9.603428 4.838308 6.012837 21 C 4.728716 8.673586 10.958787 6.173277 7.026005 22 C 6.105508 9.899690 11.766826 7.052348 7.915939 23 C 6.797980 10.177443 11.364265 6.840560 7.931273 24 C 6.321145 9.273303 10.061535 5.662081 7.044559 25 C 5.001921 7.954664 9.112618 4.529394 6.034088 26 C 5.274789 2.386878 3.632989 2.356882 2.990808 27 C 6.458097 3.639279 2.354768 2.644527 3.606685 28 C 7.620164 4.092967 1.347685 4.032872 4.611109 29 C 7.841778 3.629226 2.356840 4.948248 5.088337 30 C 6.903271 2.352820 3.618286 4.801157 4.669468 31 C 5.580937 1.366002 4.074990 3.687079 3.658282 32 H 8.087363 6.927800 6.639590 4.727798 3.131992 33 H 6.804856 3.412902 4.839062 4.231378 2.140120 34 H 4.246559 4.798534 5.751303 0.974138 3.149469 35 H 2.853323 2.276010 6.218299 3.365065 4.152792 36 H 2.466170 7.182051 10.687424 6.132226 6.865504 37 H 4.454525 8.678540 11.475961 6.685763 7.305020 38 H 6.805070 10.757477 12.812160 8.079437 8.776002 39 H 7.144660 9.719267 9.910252 5.828325 7.346797 40 H 4.939984 7.345336 8.108298 3.656947 5.515871 41 H 6.623007 4.527679 2.594993 2.247757 3.716990 42 H 8.874705 4.518962 2.592715 5.989812 6.049499 43 H 7.320648 2.556573 4.520165 5.768045 5.400554 44 H 4.144535 2.313000 6.131822 3.367464 2.081623 45 H 3.562273 3.849592 6.756417 2.735126 2.044399 46 H 4.239344 4.705063 5.569412 2.565240 5.135386 47 H 3.494519 4.459046 6.638628 3.920169 5.968258 48 H 4.630348 3.572323 4.928827 3.304296 5.253572 6 7 8 9 10 6 N 0.000000 7 N 2.273894 0.000000 8 N 4.437140 6.418711 0.000000 9 N 9.080971 11.181516 7.646818 0.000000 10 C 1.325309 1.364908 5.727459 9.856266 0.000000 11 C 2.218066 1.322198 5.652979 11.264271 2.093678 12 C 2.439167 3.610610 3.342875 9.964754 3.477775 13 C 3.295918 4.370821 2.987872 10.021323 4.262161 14 C 4.625521 5.881737 2.485815 10.069453 5.723141 15 C 5.719990 6.875129 3.190646 10.398098 6.730670 16 C 4.736041 6.435517 1.304005 8.911388 5.998731 17 C 6.072461 8.077518 2.311825 7.784719 7.396189 18 C 5.249402 7.373451 1.385166 6.878810 6.560384 19 C 8.153287 10.312914 6.500483 1.163381 9.015578 20 C 5.596985 7.842675 2.466930 5.407005 6.828997 21 C 6.537259 8.800984 3.743286 4.841913 7.732541 22 C 7.233342 9.499198 4.888103 3.516669 8.320231 23 C 7.110041 9.335268 5.100339 2.595955 8.094431 24 C 6.248260 8.430549 4.253395 3.520597 7.226940 25 C 5.435343 7.643240 2.869294 4.846057 6.550327 26 C 4.011437 4.285990 4.461352 11.389111 4.600935 27 C 4.353387 4.315644 5.256107 11.614021 4.665214 28 C 5.426689 4.857294 6.609263 12.945407 5.491894 29 C 6.126305 5.342521 7.263499 14.004546 6.187450 30 C 5.888768 5.313633 6.715602 13.828369 6.138109 31 C 4.900067 4.805478 5.373564 12.583644 5.394975 32 H 2.103170 2.154502 6.353107 9.556514 1.080954 33 H 3.245111 2.151274 6.135798 12.209361 3.154036 34 H 3.133142 4.888325 2.047360 8.194969 4.241225 35 H 5.131011 6.145479 3.325105 10.962698 6.170510 36 H 6.946422 8.976522 3.353331 7.738696 8.259695 37 H 6.944893 9.162355 4.086662 5.644548 8.169381 38 H 8.081403 10.329942 5.848501 3.494456 9.141304 39 H 6.468355 8.534668 4.890899 3.502394 7.316013 40 H 4.992084 7.092144 2.516190 5.660226 6.076543 41 H 4.131786 4.361006 5.025839 10.841731 4.444277 42 H 7.063367 6.049352 8.339850 15.015250 6.996792 43 H 6.686078 6.003280 7.458078 14.715232 6.917591 44 H 3.275038 3.993518 4.031752 10.869170 4.143391 45 H 2.518612 4.205757 2.712515 9.099731 3.758565 46 H 5.569905 6.856330 3.009162 9.674792 6.560631 47 H 6.631614 7.882104 3.483658 10.579199 7.707543 48 H 6.058376 6.868782 4.195770 11.359199 6.919548 11 12 13 14 15 11 C 0.000000 12 C 2.535261 0.000000 13 C 3.351399 1.560369 0.000000 14 C 4.789480 2.568635 1.573492 0.000000 15 C 5.861786 3.937767 2.565214 1.540048 0.000000 16 C 5.454713 2.970055 2.535362 1.508061 2.493014 17 C 7.234604 4.780429 4.842048 3.933708 4.706609 18 C 6.670994 4.354893 4.292770 3.687479 4.378001 19 C 10.307337 8.889622 8.938014 8.938110 9.297038 20 C 7.358938 5.308933 5.296595 4.946667 5.507737 21 C 8.370155 6.365713 6.551654 6.167550 6.803907 22 C 9.230057 7.431263 7.612729 7.363819 7.918667 23 C 9.197527 7.603570 7.638346 7.559383 7.966361 24 C 8.282937 6.741688 6.592980 6.603980 6.896506 25 C 7.319518 5.550355 5.339072 5.240761 5.585645 26 C 3.231222 2.516144 1.527429 2.547732 3.032149 27 C 3.592561 3.573571 2.539169 3.642514 3.703943 28 C 4.229208 4.707806 3.815147 4.795770 4.723586 29 C 4.551021 5.065762 4.358685 5.150753 5.183256 30 C 4.264653 4.382453 3.855387 4.443623 4.725638 31 C 3.610891 3.106457 2.565197 3.137362 3.681656 32 H 3.136224 4.464418 5.187211 6.625003 7.569520 33 H 1.080563 2.868655 3.542147 4.850456 5.877922 34 H 4.283138 2.622349 1.931267 2.547206 3.119982 35 H 4.928042 2.789461 2.173317 1.091966 2.161181 36 H 8.158223 5.738812 5.900815 4.971324 5.708397 37 H 8.642565 6.540272 6.852689 6.339552 7.084843 38 H 10.080631 8.300549 8.578954 8.298234 8.899370 39 H 8.502812 7.184643 6.924289 7.074618 7.234603 40 H 6.746314 5.051208 4.610796 4.609032 4.809697 41 H 3.875410 3.814578 2.733677 3.887297 3.840505 42 H 5.372487 6.109942 5.441546 6.203744 6.154619 43 H 4.927084 5.058836 4.700279 5.113450 5.443455 44 H 2.757826 1.090753 2.190909 2.833176 4.260580 45 H 3.322043 1.089748 2.185525 2.768597 4.196696 46 H 6.001824 4.204308 2.767847 2.165159 1.091355 47 H 6.829954 4.741163 3.521356 2.180664 1.092945 48 H 5.834218 4.265461 2.825077 2.176295 1.092341 16 17 18 19 20 16 C 0.000000 17 C 2.447943 0.000000 18 C 2.240808 1.373158 0.000000 19 C 7.757525 6.635210 5.715447 0.000000 20 C 3.605827 2.543582 1.471921 4.243635 0.000000 21 C 4.740682 3.041935 2.509251 3.727578 1.405641 22 C 5.996085 4.422923 3.782852 2.458947 2.429967 23 C 6.342029 5.227381 4.282887 1.432577 2.811063 24 C 5.548224 4.958156 3.771091 2.460511 2.429649 25 C 4.161822 3.774392 2.491003 3.729954 1.405303 26 C 3.878629 6.268204 5.789352 10.332872 6.797159 27 C 4.911291 7.294334 6.627664 10.621972 7.451400 28 C 6.166828 8.583829 7.982210 11.972352 8.837029 29 C 6.603244 9.015547 8.602748 12.991957 9.606067 30 C 5.878725 8.213223 7.980997 12.766122 9.115356 31 C 4.526204 6.843517 6.614131 11.501668 7.768945 32 H 6.788753 8.012286 7.083968 8.811833 7.141584 33 H 5.717546 7.629018 7.204480 11.221670 8.045012 34 H 2.548229 4.317747 3.294343 7.139324 3.871767 35 H 2.121325 4.277923 4.344112 9.817799 5.711359 36 H 3.507360 1.079593 2.211733 6.629057 2.942811 37 H 4.852478 2.753818 2.735227 4.592207 2.164103 38 H 6.887256 5.087811 4.657697 2.676911 3.413418 39 H 6.186066 5.896901 4.640241 2.680334 3.412686 40 H 3.775159 4.041802 2.689106 4.603616 2.153096 41 H 4.947451 7.223210 6.380981 9.893252 7.021489 42 H 7.669464 10.083278 9.682051 14.017680 10.680795 43 H 6.509450 8.748227 8.659602 13.635042 9.867640 44 H 3.358895 5.092165 4.944615 9.777836 6.042449 45 H 2.569659 3.928069 3.491372 8.011250 4.394852 46 H 2.774968 4.836055 4.223997 8.610991 5.118898 47 H 2.704011 4.520285 4.425079 9.469539 5.610478 48 H 3.444196 5.736554 5.431526 10.274010 6.553561 21 22 23 24 25 21 C 0.000000 22 C 1.387658 0.000000 23 C 2.418270 1.405509 0.000000 24 C 2.792291 2.428730 1.404335 0.000000 25 C 2.418362 2.793647 2.419015 1.388769 0.000000 26 C 8.072179 9.113600 9.070360 7.956792 6.745619 27 C 8.784714 9.696155 9.456564 8.231306 7.143522 28 C 10.169788 11.084995 10.828294 9.586415 8.519815 29 C 10.898063 11.912347 11.785615 10.602505 9.455693 30 C 10.340451 11.452041 11.486982 10.399109 9.166311 31 C 8.973173 10.105952 10.195811 9.155100 7.892208 32 H 7.961010 8.378601 8.036474 7.214095 6.733708 33 H 9.080402 10.028477 10.059885 9.132869 8.086744 34 H 5.209260 6.081001 5.897535 4.753963 3.581289 35 H 6.822106 8.090429 8.415795 7.547330 6.170790 36 H 2.939117 4.265290 5.292971 5.299882 4.299247 37 H 1.084734 2.135363 3.395599 3.876735 3.406249 38 H 2.150331 1.084375 2.158692 3.410088 3.877981 39 H 3.876656 3.410464 2.157894 1.084378 2.150413 40 H 3.399242 3.876967 3.401438 2.145727 1.083337 41 H 8.375026 9.172409 8.799041 7.519245 6.532477 42 H 11.977921 12.982524 12.830006 11.628544 10.502276 43 H 11.042236 12.205944 12.327524 11.289505 10.024766 44 H 7.012872 8.159513 8.462199 7.676766 6.448521 45 H 5.358521 6.438322 6.707448 5.963400 4.781688 46 H 6.479779 7.465767 7.343621 6.178964 4.948793 47 H 6.814350 7.970068 8.123986 7.150386 5.837105 48 H 7.864421 8.966454 8.965692 7.845135 6.562245 26 27 28 29 30 26 C 0.000000 27 C 1.397342 0.000000 28 C 2.412171 1.389395 0.000000 29 C 2.831821 2.435835 1.389606 0.000000 30 C 2.450377 2.795609 2.389520 1.394508 0.000000 31 C 1.398520 2.385135 2.727322 2.398400 1.387319 32 H 5.570375 5.494115 6.289990 7.076814 7.136410 33 H 3.048320 3.502680 3.874505 3.880519 3.463357 34 H 3.204140 3.616175 5.005084 5.891301 5.650584 35 H 2.746389 4.027418 4.983534 5.038470 4.084166 36 H 7.319616 8.368088 9.651253 10.049876 9.201522 37 H 8.374933 9.224560 10.591307 11.203530 10.522969 38 H 10.091969 10.719093 12.107602 12.903054 12.396210 39 H 8.177713 8.269444 9.577235 10.689041 10.626419 40 H 5.925496 6.208451 7.567563 8.556983 8.360675 41 H 2.149593 1.081279 2.148956 3.409355 3.876712 42 H 3.914837 3.408719 2.146964 1.083355 2.170044 43 H 3.415087 3.878619 3.388748 2.170818 1.083710 44 H 2.738504 3.978493 4.909216 4.962239 4.032027 45 H 3.464028 4.480693 5.700305 6.123457 5.425212 46 H 3.356506 3.706759 4.823020 5.545257 5.318439 47 H 4.038367 4.762454 5.702371 6.046271 5.494135 48 H 2.695780 3.211241 3.985806 4.334684 3.962973 31 32 33 34 35 31 C 0.000000 32 H 6.432146 0.000000 33 H 3.014044 4.167899 0.000000 34 H 4.446670 4.866240 4.865757 0.000000 35 H 2.810879 7.148540 4.781630 3.545722 0.000000 36 H 7.836181 8.830040 8.557377 5.355889 5.224800 37 H 9.138189 8.470358 9.283090 5.756176 6.842119 38 H 11.037266 9.162427 10.880601 7.110248 8.963255 39 H 9.454625 7.201649 9.383326 5.008910 8.080150 40 H 7.140949 6.319964 7.479502 2.765718 5.621863 41 H 3.373121 5.126612 4.065025 3.175846 4.516251 42 H 3.394034 7.838267 4.640288 6.943139 6.047108 43 H 2.135366 7.936203 3.995566 6.569211 4.553513 44 H 2.798206 5.180021 2.724425 3.616505 2.613420 45 H 4.105892 4.608269 3.812727 2.515576 3.101574 46 H 4.309590 7.288627 6.177152 2.665785 3.060148 47 H 4.490946 8.543394 6.814375 3.945768 2.530791 48 H 3.153052 7.798155 5.692266 3.765856 2.477397 36 37 38 39 40 36 H 0.000000 37 H 2.316886 0.000000 38 H 4.727452 2.461500 0.000000 39 H 6.314413 4.961048 4.304361 0.000000 40 H 4.768919 4.302024 4.961311 2.476633 0.000000 41 H 8.299486 8.926407 10.218327 7.452187 5.548987 42 H 11.113118 12.286796 13.977206 11.676509 9.585273 43 H 9.684893 11.138795 13.116412 11.572029 9.264789 44 H 5.982124 7.040009 8.971458 8.184206 6.004696 45 H 4.836770 5.496412 7.270900 6.516587 4.453594 46 H 5.849841 6.917745 8.492291 6.401534 4.066575 47 H 5.415806 7.003942 8.901705 7.565634 5.175936 48 H 6.735991 8.147187 9.957611 8.107097 5.721385 41 42 43 44 45 41 H 0.000000 42 H 4.290181 0.000000 43 H 4.959806 2.536183 0.000000 44 H 4.465045 5.959352 4.505548 0.000000 45 H 4.556416 7.178179 6.071442 1.774929 0.000000 46 H 3.530784 6.510716 6.156826 4.763713 4.377071 47 H 4.918073 6.970762 6.082844 4.955577 4.859160 48 H 3.543692 5.239586 4.673620 4.466468 4.761293 46 47 48 46 H 0.000000 47 H 1.778884 0.000000 48 H 1.772567 1.774623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2337518 0.0724770 0.0646867 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.5034931082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.4448140896 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.008656 0.000459 0.006555 Rot= 1.000000 0.000308 -0.000117 0.000005 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48167764 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000281607 0.000433396 0.000473048 2 9 0.000088725 -0.000422833 0.000204140 3 9 0.000013552 -0.000017546 -0.000026322 4 8 -0.000341837 -0.001432646 0.001927635 5 7 -0.000326318 0.000975907 0.000727649 6 7 0.000352188 -0.000347075 -0.000376424 7 7 -0.000224334 -0.000086982 0.000069325 8 7 0.001368019 0.000650981 -0.001186985 9 7 0.000074250 -0.000041750 0.000069696 10 6 -0.000709232 0.000283930 0.000114967 11 6 0.000875516 -0.000536576 -0.000472219 12 6 0.000201938 -0.000429863 -0.000059411 13 6 -0.000712332 0.000384863 -0.000595001 14 6 0.000008816 0.000333514 0.000398875 15 6 0.000352581 0.000110498 0.000066775 16 6 0.000298119 -0.000910066 0.000479486 17 6 -0.000218899 -0.000026588 -0.000416819 18 6 -0.000088162 0.000269631 -0.000793280 19 6 0.000020329 -0.000003433 0.000016578 20 6 0.000106820 -0.000021805 0.000024274 21 6 0.000147486 -0.000048298 -0.000094744 22 6 0.000093505 -0.000023976 -0.000098317 23 6 0.000018851 -0.000026107 0.000095337 24 6 -0.000153164 0.000026112 0.000053508 25 6 -0.000019336 -0.000051204 0.000148633 26 6 -0.000739892 0.000329181 -0.000261644 27 6 0.000145993 0.000036081 -0.000543695 28 6 0.000074460 0.000013818 -0.000188834 29 6 0.000002481 -0.000102967 0.000073935 30 6 0.000183748 -0.000088531 -0.000036322 31 6 0.000041289 0.000105367 0.000106129 32 1 0.000086259 0.000024923 0.000066503 33 1 -0.000055067 0.000368739 0.000038433 34 1 0.000284304 -0.000006785 0.000567940 35 1 -0.000356027 0.000422643 -0.000118247 36 1 -0.000190880 -0.000001279 0.000057200 37 1 -0.000156775 0.000044531 0.000031030 38 1 -0.000006837 -0.000017371 0.000122640 39 1 0.000117827 -0.000051872 -0.000018410 40 1 -0.000052235 0.000063593 -0.000065746 41 1 0.000078613 0.000001166 -0.000133536 42 1 0.000007314 0.000088105 -0.000183512 43 1 -0.000119261 0.000101958 -0.000094603 44 1 -0.000096631 0.000220339 -0.000030297 45 1 -0.000039083 -0.000172078 0.000234758 46 1 -0.000022472 -0.000403508 -0.000157231 47 1 -0.000154720 -0.000028267 0.000037109 48 1 0.000022117 0.000010127 -0.000254002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001927635 RMS 0.000379754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002174850 RMS 0.000408847 Search for a local minimum. Step number 4 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.19D-05 DEPred=-2.00D-04 R= 2.60D-01 Trust test= 2.60D-01 RLast= 1.87D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00230 0.00260 0.00344 0.00577 0.00876 Eigenvalues --- 0.00960 0.01111 0.01211 0.01261 0.01456 Eigenvalues --- 0.01628 0.01652 0.01652 0.01739 0.01849 Eigenvalues --- 0.01957 0.02017 0.02022 0.02086 0.02093 Eigenvalues --- 0.02104 0.02119 0.02129 0.02130 0.02157 Eigenvalues --- 0.02161 0.02168 0.02186 0.02190 0.02197 Eigenvalues --- 0.02205 0.02218 0.02226 0.02295 0.02395 Eigenvalues --- 0.02472 0.02484 0.02519 0.04232 0.04414 Eigenvalues --- 0.04956 0.05033 0.05475 0.05524 0.05602 Eigenvalues --- 0.05730 0.06969 0.07786 0.09412 0.12759 Eigenvalues --- 0.15394 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16020 0.16065 0.16589 Eigenvalues --- 0.17200 0.18780 0.20145 0.22000 0.22379 Eigenvalues --- 0.22966 0.23095 0.23445 0.23619 0.23753 Eigenvalues --- 0.23881 0.24131 0.24369 0.24672 0.24953 Eigenvalues --- 0.24989 0.25000 0.25000 0.25000 0.25071 Eigenvalues --- 0.25290 0.25593 0.27316 0.28421 0.29242 Eigenvalues --- 0.30215 0.30785 0.32058 0.33926 0.34273 Eigenvalues --- 0.34420 0.34498 0.34622 0.34733 0.35309 Eigenvalues --- 0.35336 0.35381 0.35385 0.35427 0.35461 Eigenvalues --- 0.35527 0.35719 0.35774 0.35805 0.35956 Eigenvalues --- 0.37894 0.39532 0.40571 0.41145 0.41851 Eigenvalues --- 0.42420 0.43128 0.44735 0.44768 0.45064 Eigenvalues --- 0.46054 0.46123 0.46273 0.46370 0.46866 Eigenvalues --- 0.47211 0.47546 0.47641 0.49451 0.50087 Eigenvalues --- 0.51153 0.51837 0.52842 0.55443 0.57437 Eigenvalues --- 0.60896 0.63559 1.25506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.22799173D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.58079 0.29309 -0.04795 0.17407 Iteration 1 RMS(Cart)= 0.03917902 RMS(Int)= 0.00022551 Iteration 2 RMS(Cart)= 0.00050034 RMS(Int)= 0.00001140 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31678 0.00011 0.00073 -0.00038 0.00035 3.31712 R2 3.27023 -0.00041 -0.00085 0.00021 -0.00064 3.26959 R3 2.58137 -0.00007 -0.00013 0.00005 -0.00008 2.58129 R4 2.54676 0.00003 0.00014 -0.00010 0.00004 2.54680 R5 2.66184 0.00115 0.00064 0.00043 0.00106 2.66290 R6 1.84085 0.00049 0.00172 -0.00089 0.00084 1.84169 R7 2.57144 -0.00008 0.00046 -0.00039 0.00006 2.57149 R8 2.55860 0.00032 -0.00010 0.00035 0.00024 2.55884 R9 2.73485 0.00035 0.00069 -0.00004 0.00065 2.73550 R10 2.50447 -0.00028 -0.00044 0.00017 -0.00027 2.50420 R11 2.57930 -0.00020 -0.00050 0.00018 -0.00031 2.57899 R12 2.49859 -0.00038 -0.00030 0.00001 -0.00029 2.49830 R13 2.46421 -0.00038 -0.00005 -0.00007 -0.00013 2.46409 R14 2.61758 -0.00018 0.00026 -0.00029 -0.00002 2.61756 R15 2.19847 0.00011 0.00006 -0.00001 0.00005 2.19852 R16 2.04271 0.00011 0.00029 -0.00011 0.00018 2.04288 R17 2.04197 0.00014 0.00036 -0.00015 0.00021 2.04218 R18 2.94867 0.00043 0.00100 -0.00011 0.00089 2.94956 R19 2.06123 0.00021 0.00038 0.00005 0.00043 2.06165 R20 2.05932 0.00028 0.00048 0.00006 0.00054 2.05986 R21 2.97347 -0.00129 0.00108 -0.00208 -0.00100 2.97247 R22 2.88642 0.00102 0.00132 0.00042 0.00173 2.88816 R23 2.91027 0.00044 0.00106 -0.00009 0.00098 2.91125 R24 2.84982 -0.00123 0.00094 -0.00172 -0.00078 2.84904 R25 2.06352 0.00055 0.00081 -0.00020 0.00061 2.06413 R26 2.06236 0.00017 0.00051 -0.00016 0.00035 2.06271 R27 2.06537 0.00015 0.00065 -0.00032 0.00032 2.06569 R28 2.06423 0.00025 0.00047 -0.00015 0.00031 2.06454 R29 2.59489 0.00054 0.00000 0.00031 0.00031 2.59521 R30 2.04014 0.00015 0.00027 -0.00005 0.00022 2.04035 R31 2.78153 0.00037 0.00073 -0.00019 0.00054 2.78207 R32 2.70718 0.00014 0.00015 0.00001 0.00016 2.70734 R33 2.65628 0.00005 0.00011 -0.00004 0.00007 2.65635 R34 2.65564 -0.00004 -0.00008 0.00005 -0.00003 2.65560 R35 2.62229 0.00017 0.00011 0.00005 0.00016 2.62245 R36 2.04985 0.00016 0.00034 -0.00009 0.00025 2.05010 R37 2.65603 -0.00003 0.00003 -0.00004 -0.00001 2.65602 R38 2.04917 0.00012 0.00027 -0.00008 0.00019 2.04936 R39 2.65381 0.00006 0.00004 0.00002 0.00006 2.65387 R40 2.62439 0.00015 0.00018 -0.00001 0.00017 2.62456 R41 2.04918 0.00013 0.00028 -0.00008 0.00020 2.04938 R42 2.04721 0.00006 0.00020 -0.00007 0.00014 2.04734 R43 2.64059 0.00076 0.00083 -0.00006 0.00077 2.64136 R44 2.64282 -0.00036 0.00018 -0.00034 -0.00016 2.64266 R45 2.62558 0.00022 0.00011 0.00010 0.00021 2.62579 R46 2.04332 0.00001 0.00033 -0.00023 0.00010 2.04342 R47 2.62597 0.00001 -0.00000 -0.00001 -0.00001 2.62596 R48 2.63524 0.00006 -0.00000 0.00003 0.00003 2.63527 R49 2.04724 0.00020 0.00040 -0.00009 0.00031 2.04755 R50 2.62165 0.00021 0.00026 -0.00004 0.00022 2.62188 R51 2.04791 0.00018 0.00039 -0.00011 0.00029 2.04820 A1 1.55715 -0.00072 -0.00019 -0.00066 -0.00085 1.55630 A2 1.86536 0.00036 0.00018 0.00148 0.00166 1.86702 A3 1.91257 -0.00012 -0.00063 0.00022 -0.00037 1.91221 A4 2.10444 -0.00036 -0.00066 -0.00014 -0.00069 2.10375 A5 2.26257 0.00048 0.00199 -0.00090 0.00119 2.26376 A6 1.78293 -0.00006 0.00008 -0.00006 -0.00001 1.78291 A7 1.78644 -0.00001 -0.00024 0.00002 -0.00022 1.78622 A8 1.96939 -0.00107 -0.00045 -0.00095 -0.00141 1.96798 A9 2.01391 0.00020 0.00030 0.00000 0.00031 2.01422 A10 2.12113 -0.00010 -0.00012 -0.00000 -0.00012 2.12101 A11 2.14810 -0.00010 -0.00018 0.00002 -0.00016 2.14793 A12 1.92890 -0.00000 0.00049 -0.00021 0.00026 1.92916 A13 2.14092 0.00019 0.00116 -0.00052 0.00066 2.14158 A14 2.21329 -0.00018 -0.00164 0.00076 -0.00086 2.21243 A15 1.95097 0.00119 0.00415 -0.00029 0.00387 1.95484 A16 1.90949 -0.00043 -0.00178 0.00100 -0.00077 1.90872 A17 1.85934 -0.00034 -0.00143 0.00041 -0.00101 1.85833 A18 1.92342 -0.00025 -0.00003 -0.00034 -0.00036 1.92305 A19 1.91707 -0.00036 -0.00004 -0.00114 -0.00118 1.91589 A20 1.90201 0.00017 -0.00108 0.00040 -0.00067 1.90134 A21 1.91789 -0.00027 0.00064 -0.00072 -0.00008 1.91781 A22 1.92770 -0.00076 -0.00079 -0.00250 -0.00330 1.92440 A23 1.86256 0.00123 0.00057 0.00406 0.00464 1.86721 A24 1.92155 0.00016 -0.00201 -0.00105 -0.00306 1.91849 A25 1.90492 0.00002 0.00203 -0.00059 0.00144 1.90636 A26 1.92829 -0.00035 -0.00033 0.00095 0.00061 1.92890 A27 1.93640 0.00088 0.00196 -0.00073 0.00122 1.93762 A28 1.93217 -0.00179 0.00101 -0.00573 -0.00473 1.92744 A29 1.88285 0.00026 -0.00004 0.00162 0.00157 1.88443 A30 1.91539 0.00029 -0.00135 0.00077 -0.00057 1.91482 A31 1.90605 -0.00048 -0.00180 0.00224 0.00045 1.90649 A32 1.88995 0.00084 0.00015 0.00201 0.00217 1.89212 A33 1.91209 0.00058 0.00246 -0.00061 0.00185 1.91394 A34 1.93179 -0.00022 -0.00099 0.00015 -0.00084 1.93095 A35 1.92638 0.00003 0.00084 -0.00034 0.00051 1.92688 A36 1.90337 -0.00019 -0.00121 0.00043 -0.00079 1.90259 A37 1.89421 -0.00021 0.00002 -0.00008 -0.00005 1.89416 A38 1.89541 0.00000 -0.00117 0.00046 -0.00071 1.89470 A39 1.97917 0.00125 0.00019 0.00123 0.00141 1.98058 A40 2.13803 0.00092 -0.00139 0.00186 0.00046 2.13849 A41 2.16583 -0.00217 0.00114 -0.00291 -0.00177 2.16405 A42 1.93129 0.00027 0.00033 0.00011 0.00043 1.93172 A43 2.11100 -0.00027 -0.00094 0.00026 -0.00067 2.11033 A44 2.24059 0.00001 0.00059 -0.00029 0.00031 2.24089 A45 1.98767 0.00027 0.00012 0.00031 0.00043 1.98809 A46 2.08357 0.00009 0.00076 -0.00055 0.00021 2.08378 A47 2.21191 -0.00036 -0.00089 0.00024 -0.00065 2.21126 A48 2.11827 -0.00003 -0.00009 0.00007 -0.00001 2.11826 A49 2.09305 0.00018 0.00060 -0.00025 0.00035 2.09340 A50 2.07186 -0.00015 -0.00051 0.00017 -0.00033 2.07153 A51 2.11009 0.00010 0.00029 -0.00008 0.00021 2.11030 A52 2.09672 -0.00008 -0.00011 -0.00005 -0.00017 2.09655 A53 2.07619 -0.00002 -0.00018 0.00013 -0.00004 2.07615 A54 2.09339 0.00004 0.00020 -0.00009 0.00011 2.09350 A55 2.10121 0.00000 -0.00016 0.00014 -0.00002 2.10119 A56 2.08854 -0.00004 -0.00004 -0.00005 -0.00009 2.08845 A57 2.09588 0.00007 0.00026 -0.00010 0.00016 2.09604 A58 2.09953 0.00007 0.00024 -0.00008 0.00016 2.09969 A59 2.08777 -0.00013 -0.00050 0.00018 -0.00032 2.08746 A60 2.09454 0.00008 0.00027 -0.00008 0.00019 2.09473 A61 2.08896 -0.00007 -0.00013 -0.00003 -0.00016 2.08880 A62 2.09968 -0.00001 -0.00015 0.00012 -0.00003 2.09965 A63 2.10865 0.00007 0.00024 -0.00010 0.00014 2.10879 A64 2.08114 -0.00012 -0.00002 -0.00022 -0.00024 2.08090 A65 2.09338 0.00005 -0.00021 0.00032 0.00010 2.09348 A66 2.10183 0.00136 0.00023 0.00144 0.00169 2.10353 A67 2.13688 -0.00109 0.00064 -0.00170 -0.00104 2.13583 A68 2.04378 -0.00026 -0.00071 0.00013 -0.00058 2.04320 A69 2.09265 0.00005 0.00055 -0.00024 0.00031 2.09296 A70 2.08986 0.00013 -0.00022 0.00038 0.00017 2.09002 A71 2.10060 -0.00018 -0.00032 -0.00014 -0.00046 2.10013 A72 2.07166 0.00002 0.00001 0.00003 0.00003 2.07170 A73 2.07437 0.00001 0.00018 -0.00015 0.00002 2.07440 A74 2.13715 -0.00003 -0.00018 0.00012 -0.00006 2.13709 A75 2.06377 -0.00004 -0.00011 -0.00001 -0.00012 2.06365 A76 2.09415 0.00004 0.00060 -0.00036 0.00024 2.09439 A77 2.12526 -0.00000 -0.00049 0.00037 -0.00012 2.12514 A78 2.07906 0.00005 0.00031 -0.00018 0.00013 2.07919 A79 2.12607 -0.00006 -0.00063 0.00035 -0.00028 2.12579 A80 2.07806 0.00001 0.00032 -0.00017 0.00015 2.07821 A81 2.08385 -0.00065 -0.00019 -0.00062 -0.00080 2.08305 A82 2.04929 0.00042 0.00007 0.00041 0.00049 2.04978 A83 2.14996 0.00023 0.00014 0.00018 0.00032 2.15029 A84 3.13965 -0.00000 -0.00007 0.00012 0.00006 3.13971 A85 3.14453 -0.00000 0.00004 -0.00016 -0.00012 3.14441 D1 0.00551 -0.00025 0.00053 -0.00830 -0.00777 -0.00225 D2 3.12879 -0.00008 -0.00282 0.00223 -0.00059 3.12820 D3 0.00348 0.00019 -0.00077 0.00671 0.00593 0.00941 D4 -3.11336 0.00008 -0.00038 0.00344 0.00306 -3.11029 D5 1.16361 -0.00056 -0.00038 -0.00340 -0.00377 1.15984 D6 -0.95972 -0.00008 0.00222 0.00003 0.00225 -0.95747 D7 -3.05635 0.00002 0.00272 -0.00216 0.00056 -3.05578 D8 0.00429 0.00030 -0.00060 0.00526 0.00464 0.00893 D9 3.06317 0.00028 0.01028 -0.00411 0.00623 3.06940 D10 -0.00671 -0.00027 0.00064 -0.00474 -0.00409 -0.01080 D11 3.12302 0.00008 0.00402 -0.00206 0.00195 3.12497 D12 -3.05581 -0.00019 -0.01144 0.00568 -0.00574 -3.06155 D13 0.07392 0.00016 -0.00806 0.00835 0.00030 0.07423 D14 -1.57117 0.00006 -0.00098 0.00086 -0.00011 -1.57128 D15 2.57661 -0.00012 -0.00250 0.00079 -0.00171 2.57490 D16 0.52307 0.00009 0.00044 -0.00043 0.00003 0.52310 D17 1.46917 -0.00002 0.01226 -0.01053 0.00172 1.47089 D18 -0.66623 -0.00020 0.01074 -0.01060 0.00012 -0.66611 D19 -2.71977 0.00001 0.01368 -0.01182 0.00187 -2.71791 D20 -0.00066 -0.00025 0.00039 -0.00431 -0.00391 -0.00457 D21 3.13115 -0.00011 0.00064 -0.00203 -0.00138 3.12977 D22 -0.00320 0.00009 -0.00002 0.00163 0.00159 -0.00160 D23 -3.13484 -0.00005 -0.00028 -0.00070 -0.00098 -3.13582 D24 0.00580 0.00011 -0.00037 0.00192 0.00156 0.00735 D25 -3.12332 -0.00026 -0.00392 -0.00088 -0.00480 -3.12813 D26 -0.01299 0.00025 -0.00014 0.00753 0.00740 -0.00559 D27 -3.13593 0.00004 0.00332 -0.00325 0.00007 -3.13586 D28 0.01596 -0.00011 -0.00049 -0.00222 -0.00271 0.01325 D29 -3.13441 -0.00013 -0.00131 -0.00256 -0.00386 -3.13827 D30 0.91820 0.00075 -0.00521 -0.00316 -0.00837 0.90983 D31 3.04521 -0.00027 -0.00707 -0.00745 -0.01452 3.03069 D32 -1.11865 -0.00059 -0.00747 -0.00731 -0.01477 -1.13342 D33 3.04561 0.00084 -0.00463 -0.00232 -0.00695 3.03866 D34 -1.11057 -0.00019 -0.00650 -0.00660 -0.01311 -1.12368 D35 1.00876 -0.00050 -0.00689 -0.00647 -0.01335 0.99541 D36 -1.14184 0.00066 -0.00599 -0.00276 -0.00875 -1.15060 D37 0.98516 -0.00036 -0.00786 -0.00705 -0.01491 0.97026 D38 3.10449 -0.00068 -0.00825 -0.00691 -0.01515 3.08934 D39 -0.99053 -0.00082 -0.02494 -0.00580 -0.03074 -1.02127 D40 1.14050 -0.00108 -0.02460 -0.00927 -0.03387 1.10663 D41 -3.07762 -0.00092 -0.02387 -0.00912 -0.03299 -3.11061 D42 -3.11170 -0.00009 -0.02392 -0.00255 -0.02647 -3.13817 D43 -0.98067 -0.00035 -0.02358 -0.00602 -0.02960 -1.01027 D44 1.08439 -0.00019 -0.02285 -0.00587 -0.02872 1.05567 D45 1.06615 0.00001 -0.02493 -0.00175 -0.02667 1.03948 D46 -3.08600 -0.00025 -0.02459 -0.00522 -0.02981 -3.11581 D47 -1.02094 -0.00009 -0.02386 -0.00507 -0.02893 -1.04987 D48 -0.03340 -0.00027 -0.00502 0.00917 0.00414 -0.02927 D49 -3.13352 -0.00038 -0.01100 0.01302 0.00203 -3.13149 D50 2.03831 0.00012 -0.00284 0.01027 0.00743 2.04574 D51 -1.06181 0.00001 -0.00881 0.01413 0.00532 -1.05649 D52 -2.12965 0.00011 -0.00423 0.00919 0.00496 -2.12469 D53 1.05342 -0.00000 -0.01020 0.01305 0.00285 1.05627 D54 0.99471 -0.00060 0.00328 -0.00276 0.00051 0.99522 D55 3.09423 -0.00060 0.00273 -0.00253 0.00020 3.09443 D56 -1.09009 -0.00072 0.00117 -0.00207 -0.00090 -1.09099 D57 -1.14608 0.00088 0.00161 0.00445 0.00605 -1.14002 D58 0.95344 0.00087 0.00106 0.00468 0.00574 0.95919 D59 3.05231 0.00075 -0.00050 0.00514 0.00464 3.05695 D60 3.06787 -0.00004 0.00328 0.00020 0.00348 3.07135 D61 -1.11580 -0.00004 0.00273 0.00044 0.00317 -1.11263 D62 0.98307 -0.00016 0.00117 0.00089 0.00207 0.98514 D63 2.36375 -0.00024 0.00046 -0.00181 -0.00136 2.36238 D64 -0.79815 -0.00001 -0.00328 0.00990 0.00661 -0.79153 D65 -1.77615 -0.00013 0.00268 -0.00606 -0.00336 -1.77952 D66 1.34514 0.00010 -0.00105 0.00566 0.00461 1.34975 D67 0.30301 -0.00004 -0.00016 -0.00170 -0.00186 0.30115 D68 -2.85888 0.00019 -0.00390 0.01002 0.00612 -2.85277 D69 -0.01141 -0.00010 0.00087 -0.00412 -0.00324 -0.01465 D70 3.13972 -0.00008 0.00175 -0.00375 -0.00199 3.13773 D71 3.10310 0.00001 0.00041 -0.00053 -0.00012 3.10298 D72 -0.02895 0.00003 0.00130 -0.00016 0.00114 -0.02782 D73 2.88468 0.00003 0.00068 0.00045 0.00114 2.88581 D74 -0.25629 0.00000 -0.00019 0.00049 0.00031 -0.25598 D75 -0.26692 0.00001 -0.00025 0.00007 -0.00018 -0.26710 D76 2.87529 -0.00001 -0.00112 0.00011 -0.00100 2.87429 D77 3.13018 -0.00002 -0.00077 0.00018 -0.00059 3.12959 D78 -0.03264 -0.00001 -0.00051 0.00020 -0.00032 -0.03296 D79 -0.01203 0.00001 0.00009 0.00014 0.00023 -0.01180 D80 3.10833 0.00002 0.00034 0.00016 0.00050 3.10883 D81 -3.13349 0.00003 0.00088 -0.00016 0.00071 -3.13277 D82 0.00164 0.00003 0.00097 -0.00023 0.00074 0.00238 D83 0.00872 -0.00000 0.00003 -0.00012 -0.00009 0.00862 D84 -3.13934 0.00000 0.00012 -0.00019 -0.00007 -3.13941 D85 0.00654 -0.00001 -0.00013 -0.00004 -0.00017 0.00637 D86 3.13812 0.00000 -0.00001 0.00002 0.00001 3.13812 D87 -3.11407 -0.00002 -0.00038 -0.00005 -0.00043 -3.11450 D88 0.01751 -0.00001 -0.00026 0.00001 -0.00026 0.01725 D89 3.14130 -0.00000 0.00003 -0.00003 0.00000 3.14131 D90 0.00241 -0.00000 0.00006 -0.00009 -0.00003 0.00238 D91 0.00965 -0.00001 -0.00009 -0.00008 -0.00017 0.00948 D92 -3.12924 -0.00001 -0.00006 -0.00014 -0.00020 -3.12944 D93 3.13862 0.00001 0.00009 0.00004 0.00013 3.13876 D94 -0.00098 0.00000 0.00006 -0.00002 0.00005 -0.00093 D95 -0.00568 0.00001 0.00006 0.00011 0.00017 -0.00551 D96 3.13791 -0.00000 0.00004 0.00005 0.00008 3.13799 D97 0.00003 -0.00001 -0.00011 0.00000 -0.00010 -0.00007 D98 -3.13505 -0.00001 -0.00020 0.00007 -0.00013 -3.13518 D99 3.13962 0.00000 -0.00008 0.00006 -0.00002 3.13961 D100 0.00454 -0.00000 -0.00017 0.00013 -0.00004 0.00450 D101 -3.10383 -0.00006 -0.00513 0.00287 -0.00226 -3.10609 D102 0.02397 -0.00004 -0.00372 0.00246 -0.00127 0.02270 D103 -0.00156 0.00003 0.00055 -0.00083 -0.00028 -0.00184 D104 3.12624 0.00004 0.00196 -0.00124 0.00072 3.12696 D105 -0.02548 -0.00005 0.00190 -0.00097 0.00093 -0.02455 D106 3.10143 0.00011 0.00561 -0.00333 0.00228 3.10371 D107 -3.12690 -0.00019 -0.00389 0.00273 -0.00116 -3.12806 D108 0.00001 -0.00003 -0.00018 0.00038 0.00019 0.00020 D109 3.14146 0.00001 0.00004 0.00047 0.00052 -3.14121 D110 0.00219 -0.00000 -0.00055 0.00069 0.00014 0.00233 D111 0.01375 -0.00000 -0.00137 0.00088 -0.00050 0.01325 D112 -3.12552 -0.00002 -0.00197 0.00110 -0.00087 -3.12639 D113 -3.14043 -0.00003 -0.00045 0.00018 -0.00027 -3.14069 D114 -0.00123 -0.00000 0.00004 -0.00029 -0.00024 -0.00147 D115 -0.00116 -0.00002 0.00015 -0.00004 0.00011 -0.00105 D116 3.13803 0.00001 0.00064 -0.00050 0.00013 3.13817 D117 -0.00041 0.00001 0.00023 -0.00043 -0.00020 -0.00061 D118 3.13961 0.00006 0.00099 -0.00066 0.00033 3.13993 D119 -3.13956 -0.00001 -0.00027 0.00005 -0.00023 -3.13979 D120 0.00046 0.00003 0.00049 -0.00019 0.00030 0.00076 D121 3.12817 0.00016 0.00343 -0.00206 0.00137 3.12953 D122 0.00098 0.00001 -0.00021 0.00026 0.00005 0.00104 D123 -0.01190 0.00012 0.00269 -0.00183 0.00086 -0.01104 D124 -3.13908 -0.00003 -0.00095 0.00049 -0.00046 -3.13954 Item Value Threshold Converged? Maximum Force 0.002175 0.000002 NO RMS Force 0.000409 0.000001 NO Maximum Displacement 0.178659 0.000006 NO RMS Displacement 0.039299 0.000004 NO Predicted change in Energy=-1.124218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.016400 7.916003 6.660567 2 9 0 -2.035475 10.815337 2.840032 3 9 0 2.373936 9.502016 -0.064050 4 8 0 1.078481 8.393335 4.431403 5 7 0 1.121678 11.149951 5.096186 6 7 0 2.132849 10.848196 5.955363 7 7 0 2.769966 12.481850 4.507716 8 7 0 -0.514093 7.356001 6.486883 9 7 0 3.791296 4.324496 12.033792 10 6 0 3.090272 11.675098 5.560847 11 6 0 1.527380 12.117916 4.240626 12 6 0 -0.114726 10.397571 5.122220 13 6 0 -0.069804 9.165475 4.165068 14 6 0 -1.366680 8.294942 4.350801 15 6 0 -1.346241 7.067535 3.419998 16 6 0 -1.497500 7.844430 5.783605 17 6 0 -2.223312 7.235515 8.039518 18 6 0 -0.894938 7.010821 7.773142 19 6 0 3.001202 4.784081 11.314038 20 6 0 0.104390 6.447734 8.696004 21 6 0 -0.140020 6.365684 10.077838 22 6 0 0.803008 5.820148 10.937442 23 6 0 2.025285 5.347539 10.429378 24 6 0 2.283930 5.434320 9.051767 25 6 0 1.332285 5.978543 8.199051 26 6 0 0.045481 9.653641 2.721376 27 6 0 1.169058 9.337127 1.952549 28 6 0 1.280437 9.822784 0.655451 29 6 0 0.307984 10.627812 0.074720 30 6 0 -0.817648 10.952658 0.831112 31 6 0 -0.925808 10.464027 2.125145 32 1 0 4.052035 11.702520 6.053719 33 1 0 0.893488 12.507762 3.457006 34 1 0 0.967741 8.017214 5.323635 35 1 0 -2.229173 8.918520 4.105130 36 1 0 -2.770788 7.023200 8.945587 37 1 0 -1.067370 6.748750 10.490411 38 1 0 0.606928 5.763966 12.002564 39 1 0 3.227992 5.073114 8.658853 40 1 0 1.530616 6.039470 7.135695 41 1 0 1.953377 8.724542 2.375465 42 1 0 0.436972 10.987316 -0.939247 43 1 0 -1.610336 11.577451 0.436100 44 1 0 -0.943290 11.053941 4.852230 45 1 0 -0.250312 10.061209 6.150154 46 1 0 -0.448552 6.476669 3.611025 47 1 0 -2.226740 6.441921 3.588029 48 1 0 -1.338223 7.382858 2.374016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895389 0.000000 3 F 8.763084 5.440718 0.000000 4 O 4.686691 4.253855 4.807960 0.000000 5 N 5.479908 3.894844 5.559845 2.835971 0.000000 6 N 5.967397 5.203969 6.172816 3.075790 1.360775 7 N 7.678786 5.352635 5.471499 4.425257 2.199342 8 N 2.570080 5.251775 7.474010 2.799527 4.359340 9 N 9.386969 12.673101 13.235309 9.039421 10.091783 10 C 7.254765 5.866456 6.072470 4.011597 2.089750 11 C 6.645157 4.043799 5.107820 3.756382 1.354080 12 C 4.116358 3.012007 5.821757 2.432680 1.447566 13 C 4.058463 2.888188 4.895974 1.409146 2.494946 14 C 2.863597 3.013652 5.911019 2.448468 3.859870 15 C 3.743075 3.854533 5.648452 2.942782 5.056318 16 C 1.755347 4.216672 7.206294 2.960646 4.273067 17 C 1.730190 6.315462 9.588510 5.026020 5.930849 18 C 2.560815 6.333304 8.849473 4.119824 5.325902 19 C 8.226498 11.556511 12.333420 8.005887 9.094977 20 C 4.004766 7.612318 9.550813 4.787592 6.008695 21 C 4.728085 8.705056 10.909374 6.121955 7.021250 22 C 6.105092 9.928592 11.707126 7.001836 7.913825 23 C 6.798495 10.197292 11.291292 6.793307 7.932682 24 C 6.322189 9.284301 9.982603 5.617529 7.047403 25 C 5.003173 7.965894 9.043160 4.482277 6.034533 26 C 5.283155 2.386209 3.633633 2.362129 3.006138 27 C 6.457792 3.638923 2.354908 2.653991 3.629191 28 C 7.626272 4.093022 1.347707 4.042514 4.637531 29 C 7.859951 3.629590 2.356869 4.956536 5.113692 30 C 6.930968 2.353236 3.618271 4.807030 4.689431 31 C 5.606518 1.365959 4.075089 3.691038 3.672842 32 H 8.041688 6.940653 6.714561 4.735466 3.131964 33 H 6.828929 3.438573 4.860460 4.232278 2.140708 34 H 4.203690 4.797612 5.762740 0.974581 3.144753 35 H 2.855700 2.288210 6.237880 3.364945 4.146043 36 H 2.465511 7.224874 10.667066 6.088679 6.855601 37 H 4.452966 8.717950 11.437645 6.634826 7.297956 38 H 6.804169 10.791230 12.755333 8.028600 8.773361 39 H 7.146159 9.722956 9.820062 5.789265 7.352353 40 H 4.941910 7.347015 8.033477 3.613627 5.517594 41 H 6.611695 4.527492 2.594720 2.258766 3.738536 42 H 8.894713 4.519461 2.593051 5.998680 6.076325 43 H 7.357119 2.557430 4.520177 5.773282 5.418768 44 H 4.173071 2.301899 6.130437 3.368008 2.081543 45 H 3.537467 3.835677 6.768730 2.738905 2.044153 46 H 4.238541 4.683673 5.534017 2.584272 5.148872 47 H 3.498138 4.441041 6.623299 3.929858 5.970928 48 H 4.634117 3.533446 4.920887 3.330821 5.258546 6 7 8 9 10 6 N 0.000000 7 N 2.273857 0.000000 8 N 4.414096 6.401287 0.000000 9 N 9.069532 11.145733 7.648175 0.000000 10 C 1.325168 1.364745 5.701192 9.819460 0.000000 11 C 2.217905 1.322046 5.647045 11.251495 2.093251 12 C 2.439013 3.611549 3.357522 9.995453 3.478000 13 C 3.299756 4.379503 2.976981 10.012991 4.269952 14 C 4.619570 5.887841 2.484223 10.069633 5.723119 15 C 5.729358 6.887750 3.190841 10.397884 6.745037 16 C 4.715034 6.429994 1.303938 8.912134 5.980910 17 C 6.030862 8.057945 2.312276 7.784842 7.354446 18 C 5.215099 7.350285 1.385154 6.879700 6.521628 19 C 8.138976 10.277896 6.501807 1.163405 8.977375 20 C 5.566851 7.813937 2.467323 5.407610 6.787491 21 C 6.500280 8.769365 3.743743 4.842257 7.682959 22 C 7.202142 9.465124 4.888872 3.516934 8.271626 23 C 7.091235 9.301561 5.101532 2.596065 8.054490 24 C 6.238637 8.399542 4.254458 3.520843 7.196111 25 C 5.421122 7.614847 2.870195 4.846426 6.519308 26 C 4.030228 4.314232 4.446496 11.364507 4.628136 27 C 4.385744 4.356728 5.226667 11.560020 4.709246 28 C 5.465084 4.912156 6.581106 12.884185 5.547024 29 C 6.161223 5.399099 7.245440 13.960110 6.239834 30 C 5.913907 5.359741 6.709384 13.808509 6.177714 31 C 4.916659 4.838078 5.371601 12.574823 5.422143 32 H 2.103050 2.154340 6.318971 9.500763 1.081048 33 H 3.245298 2.150775 6.140202 12.203458 3.153623 34 H 3.125863 4.883310 1.996542 8.163016 4.235744 35 H 5.116077 6.152300 3.325014 10.964250 6.165576 36 H 6.900558 8.954972 3.353902 7.738279 8.212713 37 H 6.900255 9.131606 4.086943 5.644968 8.115140 38 H 8.046519 10.294729 5.849274 3.494745 9.088685 39 H 6.469912 8.504769 4.892057 3.502564 7.294025 40 H 4.987957 7.067286 2.516951 5.660668 6.055822 41 H 4.166268 4.396667 4.986489 10.771333 4.488315 42 H 7.101479 6.111130 8.320961 14.964772 7.054380 43 H 6.708614 6.048392 7.458845 14.706782 6.954731 44 H 3.274426 3.993230 4.065842 10.921381 4.142173 45 H 2.517290 4.204662 2.738817 9.157602 3.756517 46 H 5.591940 6.872053 3.008002 9.672185 6.583976 47 H 6.635175 7.892632 3.488847 10.584477 7.716785 48 H 6.073134 6.886916 4.194709 11.356795 6.941958 11 12 13 14 15 11 C 0.000000 12 C 2.536396 0.000000 13 C 3.357620 1.560839 0.000000 14 C 4.796129 2.565838 1.572963 0.000000 15 C 5.868345 3.937427 2.566276 1.540565 0.000000 16 C 5.458329 2.977922 2.530442 1.507648 2.492605 17 C 7.234439 4.791175 4.834636 3.932281 4.705043 18 C 6.665486 4.371063 4.282707 3.685637 4.376842 19 C 10.295165 8.919579 8.929472 8.938188 9.296789 20 C 7.350255 5.331150 5.286383 4.945403 5.506789 21 C 8.363099 6.388654 6.542523 6.166497 6.802528 22 C 9.221384 7.457335 7.603819 7.363151 7.917525 23 C 9.186216 7.632064 7.629392 7.559214 7.965989 24 C 8.269817 6.769693 6.583419 6.603725 6.896546 25 C 7.307468 5.575710 5.328735 5.240148 5.585674 26 C 3.252199 2.518561 1.528347 2.548586 3.018760 27 C 3.618906 3.580427 2.541551 3.642489 3.692043 28 C 4.264046 4.714751 3.817409 4.795533 4.704631 29 C 4.589348 5.070400 4.360287 5.150889 5.157803 30 C 4.299043 4.383586 3.855976 4.444446 4.698502 31 C 3.637133 3.105596 2.565202 3.138923 3.659175 32 H 3.135880 4.464581 5.195494 6.623745 7.586894 33 H 1.080676 2.870947 3.549671 4.863649 5.883352 34 H 4.278067 2.622671 1.933205 2.544221 3.143284 35 H 4.936211 2.773617 2.174271 1.092290 2.162203 36 H 8.158863 5.749712 5.893898 4.970001 5.706438 37 H 8.638314 6.560404 6.844389 6.338384 7.083088 38 H 10.073112 8.326477 8.570565 8.297618 8.898011 39 H 8.487758 7.213278 6.914982 7.074637 7.235117 40 H 6.732677 5.074868 4.599770 4.608375 4.810367 41 H 3.895547 3.823707 2.736852 3.887067 3.837213 42 H 5.412794 6.115027 5.443341 6.203761 6.127606 43 H 4.961027 5.058526 4.700645 5.114598 5.414124 44 H 2.758679 1.090979 2.191227 2.835977 4.255008 45 H 3.322126 1.090033 2.185289 2.757471 4.197249 46 H 6.010355 4.215284 2.771297 2.167105 1.091540 47 H 6.836389 4.739357 3.521802 2.180644 1.093117 48 H 5.840949 4.258880 2.827450 2.177243 1.092507 16 17 18 19 20 16 C 0.000000 17 C 2.446778 0.000000 18 C 2.239697 1.373324 0.000000 19 C 7.758205 6.635327 5.716313 0.000000 20 C 3.605396 2.543574 1.472209 4.244215 0.000000 21 C 4.740240 3.041621 2.509527 3.727859 1.405679 22 C 5.996006 4.422651 3.783321 2.459130 2.430221 23 C 6.342530 5.227472 4.283667 1.432663 2.811557 24 C 5.548758 4.958243 3.771663 2.460724 2.429808 25 C 4.162163 3.774612 2.491489 3.730304 1.405285 26 C 3.877020 6.267168 5.778341 10.309352 6.780671 27 C 4.900577 7.278471 6.599324 10.569979 7.413251 28 C 6.158634 8.572902 7.956187 11.914488 8.799121 29 C 6.602905 9.019598 8.590422 12.950864 9.583374 30 C 5.886464 8.231291 7.983472 12.748596 9.110489 31 C 4.535796 6.861968 6.620079 11.494300 7.769691 32 H 6.764256 7.954717 7.031430 8.754428 7.083668 33 H 5.733807 7.649212 7.214142 11.217426 8.049454 34 H 2.513730 4.262616 3.237667 7.104438 3.818575 35 H 2.122803 4.279246 4.344400 9.819306 5.711955 36 H 3.506254 1.079709 2.212147 6.628656 2.942805 37 H 4.851758 2.753183 2.735318 4.592556 2.164146 38 H 6.887119 5.087382 4.658140 2.677086 3.413712 39 H 6.186882 5.897140 4.640877 2.680481 3.412894 40 H 3.775648 4.042202 2.689456 4.604039 2.152989 41 H 4.929357 7.193290 6.339136 9.824625 6.967913 42 H 7.669201 10.088178 9.669137 13.971342 10.656288 43 H 6.522575 8.777249 8.671682 13.628855 9.873211 44 H 3.387561 5.135917 4.988074 9.829808 6.090105 45 H 2.569814 3.930264 3.514897 8.067598 4.434453 46 H 2.773294 4.830855 4.219928 8.608255 5.115036 47 H 2.705434 4.521676 4.428601 9.474757 5.614767 48 H 3.444374 5.736114 5.430052 10.271720 6.551574 21 22 23 24 25 21 C 0.000000 22 C 1.387743 0.000000 23 C 2.418418 1.405506 0.000000 24 C 2.792094 2.428531 1.404366 0.000000 25 C 2.418139 2.793565 2.419251 1.388859 0.000000 26 C 8.059938 9.097981 9.048505 7.930143 6.720650 27 C 8.750056 9.655643 9.407793 8.177636 7.094048 28 C 10.136597 11.043929 10.775540 9.526999 8.466804 29 C 10.882500 11.889382 11.749441 10.557655 9.416457 30 C 10.344150 11.450200 11.472853 10.375500 9.146068 31 C 8.981046 10.109945 10.190568 9.142125 7.881046 32 H 7.889783 8.307179 7.977462 7.169715 6.690546 33 H 9.090031 10.034405 10.058018 9.125144 8.081475 34 H 5.153361 6.030677 5.857831 4.722569 3.543599 35 H 6.823106 8.091633 8.417152 7.548309 6.171519 36 H 2.938581 4.264603 5.292617 5.299621 4.299283 37 H 1.084866 2.135522 3.395826 3.876678 3.406155 38 H 2.150481 1.084477 2.158717 3.410016 3.878002 39 H 3.876565 3.410362 2.157909 1.084483 2.150563 40 H 3.399065 3.876956 3.401737 2.145930 1.083408 41 H 8.323044 9.114071 8.733547 7.450357 6.468417 42 H 11.961127 12.957212 12.789663 11.578746 10.459345 43 H 11.058365 12.216748 12.324575 11.275330 10.013501 44 H 7.066256 8.214131 8.513522 7.722124 6.491465 45 H 5.394050 6.481837 6.760828 6.020784 4.834331 46 H 6.475120 7.461488 7.340623 6.176942 4.946665 47 H 6.817465 7.973697 8.129049 7.156383 5.843193 48 H 7.862519 8.964329 8.963513 7.842776 6.560087 26 27 28 29 30 26 C 0.000000 27 C 1.397748 0.000000 28 C 2.412834 1.389507 0.000000 29 C 2.832438 2.435890 1.389598 0.000000 30 C 2.450619 2.795454 2.389442 1.394526 0.000000 31 C 1.398434 2.384985 2.727399 2.398607 1.387437 32 H 5.599544 5.543126 6.352674 7.135920 7.179954 33 H 3.066965 3.520264 3.899685 3.913679 3.498807 34 H 3.209394 3.625868 5.014957 5.899289 5.655723 35 H 2.762106 4.044355 5.003532 5.059946 4.104791 36 H 7.320615 8.353396 9.642430 10.058050 9.224972 37 H 8.368676 9.197630 10.568269 11.199346 10.537422 38 H 10.078951 10.681118 12.069987 12.884869 12.399729 39 H 8.146363 8.209478 9.508247 10.633365 10.592911 40 H 5.895259 6.153883 7.507970 8.509118 8.330758 41 H 2.150104 1.081330 2.148821 3.409279 3.876610 42 H 3.915624 3.409041 2.147238 1.083517 2.170126 43 H 3.415444 3.878621 3.388737 2.170798 1.083861 44 H 2.734785 3.977136 4.906491 4.957002 4.024354 45 H 3.465563 4.489854 5.708922 6.127286 5.422984 46 H 3.335970 3.680954 4.787620 5.505433 5.281915 47 H 4.028551 4.752731 5.685994 6.024106 5.471095 48 H 2.681744 3.206752 3.970401 4.304241 3.923649 31 32 33 34 35 31 C 0.000000 32 H 6.461152 0.000000 33 H 3.043114 4.167464 0.000000 34 H 4.450029 4.860800 4.863624 0.000000 35 H 2.829786 7.141515 4.801430 3.537989 0.000000 36 H 7.858860 8.764124 8.580901 5.299359 5.226434 37 H 9.154288 8.392401 9.299461 5.696162 6.843209 38 H 11.045509 9.084269 10.889787 7.058004 8.964606 39 H 9.434263 7.170411 9.369264 4.990003 8.081101 40 H 7.121540 6.292724 7.468433 2.740778 5.622213 41 H 3.373154 5.177091 4.075027 3.188024 4.530242 42 H 3.394334 7.904542 4.674099 6.951756 6.069101 43 H 2.135689 7.977201 4.032429 6.573413 4.573254 44 H 2.790214 5.178562 2.726535 3.618836 2.602244 45 H 4.101128 4.605800 3.814045 2.518870 3.066554 46 H 4.281896 7.316526 6.180524 2.704107 3.062252 47 H 4.473230 8.554329 6.822566 3.962143 2.530009 48 H 3.118593 7.826530 5.693684 3.797384 2.479679 36 37 38 39 40 36 H 0.000000 37 H 2.315909 0.000000 38 H 4.726494 2.461643 0.000000 39 H 6.314302 4.961098 4.304376 0.000000 40 H 4.769225 4.301945 4.961403 2.476880 0.000000 41 H 8.269148 8.881498 10.161642 7.378247 5.481618 42 H 11.122675 12.282735 13.957176 11.614263 9.533202 43 H 9.721071 11.166930 13.133772 11.546838 9.242261 44 H 6.028450 7.095009 9.028527 8.225586 6.039814 45 H 4.837019 5.520671 7.311079 6.578241 4.507481 46 H 5.843717 6.912518 8.487633 6.400586 4.065901 47 H 5.416392 7.005794 8.904701 7.572383 5.183206 48 H 6.735514 8.145632 9.955570 8.104591 5.719136 41 42 43 44 45 41 H 0.000000 42 H 4.290332 0.000000 43 H 4.959867 2.536003 0.000000 44 H 4.466670 5.954055 4.496800 0.000000 45 H 4.570689 7.182593 6.066223 1.774920 0.000000 46 H 3.514087 6.468003 6.119466 4.768309 4.397204 47 H 4.914677 6.946381 6.057085 4.951381 4.854894 48 H 3.554539 5.207797 4.628626 4.446838 4.755663 46 47 48 46 H 0.000000 47 H 1.778676 0.000000 48 H 1.772818 1.774444 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2316641 0.0726631 0.0650215 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.6469027080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.5882970751 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.005314 -0.002113 0.002165 Rot= 1.000000 -0.000022 -0.000203 0.000150 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48178405 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000016860 -0.000200392 0.000026373 2 9 -0.000051823 -0.000464879 0.000086363 3 9 0.000032648 -0.000013899 -0.000016383 4 8 0.000127340 0.000045893 -0.000313286 5 7 -0.000232274 0.000272355 0.000185200 6 7 0.000054732 0.000053997 0.000033062 7 7 -0.000179879 -0.000104580 0.000062442 8 7 0.000244958 -0.000058296 0.000010873 9 7 0.000024895 -0.000018601 0.000029315 10 6 -0.000228654 -0.000050120 -0.000046102 11 6 0.000331499 -0.000259851 -0.000304555 12 6 0.000013849 -0.000239381 -0.000083674 13 6 0.000161064 0.000140773 -0.000180406 14 6 0.000098723 0.000186020 0.000027007 15 6 0.000113396 0.000088331 0.000033818 16 6 -0.000148372 0.000116479 0.000189314 17 6 0.000037733 0.000187513 -0.000045966 18 6 -0.000131088 0.000078448 -0.000223877 19 6 0.000021169 0.000002689 0.000004775 20 6 0.000044328 -0.000043075 0.000028914 21 6 0.000065286 -0.000016260 -0.000038655 22 6 0.000029875 -0.000010726 -0.000047198 23 6 -0.000008820 -0.000013042 0.000033263 24 6 -0.000066405 0.000025228 0.000018052 25 6 -0.000009385 -0.000013608 0.000058722 26 6 -0.000078942 0.000298441 0.000161518 27 6 0.000025140 -0.000023108 -0.000173829 28 6 0.000022277 -0.000024818 -0.000079371 29 6 -0.000026704 -0.000052702 0.000027591 30 6 0.000082695 -0.000049318 -0.000010601 31 6 0.000010722 0.000114762 0.000128564 32 1 0.000042461 0.000003075 0.000031375 33 1 -0.000073801 0.000185013 0.000015809 34 1 0.000064956 -0.000367981 0.000381718 35 1 -0.000306269 0.000299508 -0.000201017 36 1 -0.000069309 0.000020258 0.000029183 37 1 -0.000062413 0.000023684 0.000018327 38 1 -0.000005550 -0.000005507 0.000052788 39 1 0.000049580 -0.000021210 -0.000012202 40 1 -0.000011014 0.000017433 -0.000059211 41 1 0.000061132 -0.000027656 0.000014698 42 1 0.000007501 0.000036515 -0.000080711 43 1 -0.000051731 0.000045174 -0.000033405 44 1 0.000085506 0.000120220 0.000118659 45 1 -0.000025362 -0.000121404 0.000191019 46 1 0.000046852 -0.000125807 0.000002115 47 1 -0.000074224 -0.000029247 0.000033637 48 1 -0.000041438 -0.000006342 -0.000084045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464879 RMS 0.000127185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000608034 RMS 0.000119889 Search for a local minimum. Step number 5 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.06D-04 DEPred=-1.12D-04 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 5.0454D-01 3.0544D-01 Trust test= 9.46D-01 RLast= 1.02D-01 DXMaxT set to 3.05D-01 ITU= 1 0 0 0 0 Eigenvalues --- 0.00229 0.00233 0.00523 0.00602 0.00876 Eigenvalues --- 0.00985 0.01111 0.01244 0.01333 0.01434 Eigenvalues --- 0.01652 0.01652 0.01691 0.01738 0.01927 Eigenvalues --- 0.01962 0.02017 0.02022 0.02086 0.02093 Eigenvalues --- 0.02115 0.02125 0.02129 0.02130 0.02158 Eigenvalues --- 0.02161 0.02168 0.02182 0.02189 0.02193 Eigenvalues --- 0.02206 0.02218 0.02226 0.02283 0.02392 Eigenvalues --- 0.02415 0.02478 0.02652 0.04288 0.04400 Eigenvalues --- 0.05013 0.05245 0.05518 0.05568 0.05597 Eigenvalues --- 0.05766 0.06969 0.07445 0.09468 0.12782 Eigenvalues --- 0.15606 0.15966 0.15996 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16076 0.16575 Eigenvalues --- 0.17343 0.19002 0.20217 0.22000 0.22371 Eigenvalues --- 0.22964 0.23012 0.23282 0.23491 0.23672 Eigenvalues --- 0.23927 0.24046 0.24561 0.24656 0.24935 Eigenvalues --- 0.24985 0.24997 0.25000 0.25000 0.25121 Eigenvalues --- 0.25298 0.25845 0.27173 0.28253 0.29250 Eigenvalues --- 0.29758 0.31032 0.32001 0.34144 0.34300 Eigenvalues --- 0.34428 0.34495 0.34693 0.34810 0.35246 Eigenvalues --- 0.35314 0.35374 0.35385 0.35416 0.35455 Eigenvalues --- 0.35528 0.35724 0.35778 0.35804 0.35952 Eigenvalues --- 0.37084 0.39776 0.40556 0.41148 0.41850 Eigenvalues --- 0.42384 0.43305 0.44647 0.44767 0.44802 Eigenvalues --- 0.45962 0.46072 0.46204 0.46370 0.47022 Eigenvalues --- 0.47206 0.47515 0.47562 0.49135 0.50080 Eigenvalues --- 0.51231 0.51835 0.52836 0.55449 0.57362 Eigenvalues --- 0.60919 0.63565 1.25503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-7.19229693D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.14945 0.38189 0.12676 0.06255 0.27935 Iteration 1 RMS(Cart)= 0.01496236 RMS(Int)= 0.00004848 Iteration 2 RMS(Cart)= 0.00008214 RMS(Int)= 0.00001665 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31712 -0.00002 0.00089 -0.00106 -0.00017 3.31696 R2 3.26959 -0.00015 -0.00082 0.00066 -0.00017 3.26942 R3 2.58129 -0.00003 -0.00015 0.00017 0.00002 2.58130 R4 2.54680 0.00004 0.00018 -0.00021 -0.00003 2.54677 R5 2.66290 0.00035 0.00024 0.00022 0.00046 2.66336 R6 1.84169 0.00048 0.00197 -0.00171 0.00026 1.84195 R7 2.57149 -0.00005 0.00065 -0.00085 -0.00021 2.57128 R8 2.55884 0.00007 -0.00032 0.00067 0.00033 2.55917 R9 2.73550 -0.00019 0.00050 -0.00016 0.00033 2.73584 R10 2.50420 -0.00017 -0.00048 0.00042 -0.00004 2.50416 R11 2.57899 -0.00005 -0.00051 0.00038 -0.00011 2.57889 R12 2.49830 -0.00020 -0.00025 0.00012 -0.00013 2.49817 R13 2.46409 0.00011 0.00000 0.00018 0.00018 2.46426 R14 2.61756 -0.00004 0.00038 -0.00039 -0.00000 2.61756 R15 2.19852 0.00004 0.00005 -0.00003 0.00002 2.19854 R16 2.04288 0.00005 0.00030 -0.00025 0.00005 2.04293 R17 2.04218 0.00010 0.00040 -0.00036 0.00004 2.04222 R18 2.94956 0.00002 0.00052 0.00064 0.00116 2.95072 R19 2.06165 -0.00002 0.00034 -0.00032 0.00002 2.06167 R20 2.05986 0.00022 0.00044 -0.00021 0.00023 2.06010 R21 2.97247 -0.00014 0.00216 -0.00209 0.00007 2.97254 R22 2.88816 -0.00007 0.00067 0.00012 0.00079 2.88894 R23 2.91125 0.00007 0.00087 -0.00034 0.00052 2.91177 R24 2.84904 0.00005 0.00191 -0.00197 -0.00005 2.84899 R25 2.06413 0.00046 0.00074 -0.00038 0.00036 2.06449 R26 2.06271 0.00011 0.00053 -0.00042 0.00011 2.06282 R27 2.06569 0.00008 0.00073 -0.00067 0.00005 2.06574 R28 2.06454 0.00008 0.00043 -0.00033 0.00010 2.06464 R29 2.59521 0.00004 -0.00023 0.00033 0.00010 2.59531 R30 2.04035 0.00006 0.00024 -0.00015 0.00009 2.04044 R31 2.78207 0.00013 0.00066 -0.00040 0.00026 2.78233 R32 2.70734 0.00006 0.00010 0.00000 0.00010 2.70744 R33 2.65635 0.00001 0.00012 -0.00010 0.00001 2.65636 R34 2.65560 -0.00001 -0.00010 0.00015 0.00005 2.65566 R35 2.62245 0.00005 0.00005 0.00006 0.00011 2.62256 R36 2.05010 0.00007 0.00032 -0.00022 0.00010 2.05020 R37 2.65602 -0.00001 0.00006 -0.00009 -0.00003 2.65599 R38 2.04936 0.00005 0.00026 -0.00019 0.00007 2.04943 R39 2.65387 0.00003 0.00002 0.00001 0.00003 2.65390 R40 2.62456 0.00004 0.00014 -0.00006 0.00008 2.62464 R41 2.04938 0.00005 0.00027 -0.00019 0.00007 2.04945 R42 2.04734 0.00006 0.00022 -0.00018 0.00004 2.04739 R43 2.64136 0.00021 0.00068 -0.00043 0.00025 2.64161 R44 2.64266 -0.00032 0.00031 -0.00040 -0.00010 2.64256 R45 2.62579 0.00009 0.00001 0.00015 0.00016 2.62595 R46 2.04342 0.00007 0.00041 -0.00037 0.00004 2.04345 R47 2.62596 0.00007 0.00001 -0.00002 -0.00000 2.62596 R48 2.63527 0.00008 -0.00002 0.00007 0.00006 2.63533 R49 2.04755 0.00009 0.00037 -0.00025 0.00013 2.04768 R50 2.62188 0.00007 0.00022 -0.00011 0.00011 2.62199 R51 2.04820 0.00008 0.00037 -0.00026 0.00012 2.04832 A1 1.55630 -0.00003 0.00034 -0.00044 -0.00010 1.55619 A2 1.86702 0.00036 -0.00026 0.00130 0.00104 1.86806 A3 1.91221 0.00006 -0.00062 0.00039 -0.00017 1.91203 A4 2.10375 -0.00013 -0.00051 0.00003 -0.00032 2.10342 A5 2.26376 0.00006 0.00205 -0.00202 0.00016 2.26392 A6 1.78291 -0.00007 0.00010 -0.00000 0.00005 1.78297 A7 1.78622 0.00006 -0.00017 0.00005 -0.00012 1.78611 A8 1.96798 -0.00017 0.00033 -0.00075 -0.00043 1.96756 A9 2.01422 0.00005 0.00022 -0.00012 0.00012 2.01434 A10 2.12101 -0.00003 -0.00010 0.00007 -0.00003 2.12098 A11 2.14793 -0.00002 -0.00014 0.00005 -0.00009 2.14784 A12 1.92916 -0.00011 0.00050 -0.00038 0.00009 1.92925 A13 2.14158 0.00011 0.00127 -0.00127 0.00002 2.14160 A14 2.21243 -0.00000 -0.00180 0.00167 -0.00010 2.21233 A15 1.95484 -0.00003 0.00334 -0.00149 0.00186 1.95670 A16 1.90872 -0.00011 -0.00207 0.00194 -0.00010 1.90862 A17 1.85833 0.00005 -0.00113 0.00025 -0.00088 1.85745 A18 1.92305 0.00012 0.00003 0.00034 0.00038 1.92343 A19 1.91589 -0.00001 0.00073 -0.00178 -0.00106 1.91483 A20 1.90134 -0.00002 -0.00110 0.00080 -0.00029 1.90106 A21 1.91781 0.00004 0.00148 -0.00149 -0.00000 1.91781 A22 1.92440 0.00025 0.00116 -0.00175 -0.00059 1.92381 A23 1.86721 -0.00001 -0.00247 0.00398 0.00152 1.86872 A24 1.91849 -0.00034 -0.00157 0.00031 -0.00126 1.91723 A25 1.90636 0.00026 0.00163 -0.00066 0.00097 1.90733 A26 1.92890 -0.00019 -0.00022 -0.00033 -0.00055 1.92835 A27 1.93762 0.00012 0.00222 -0.00163 0.00060 1.93822 A28 1.92744 -0.00015 0.00430 -0.00539 -0.00109 1.92636 A29 1.88443 -0.00003 -0.00083 0.00056 -0.00029 1.88414 A30 1.91482 0.00007 -0.00134 0.00182 0.00052 1.91534 A31 1.90649 -0.00004 -0.00264 0.00291 0.00028 1.90677 A32 1.89212 0.00003 -0.00193 0.00189 -0.00003 1.89209 A33 1.91394 0.00011 0.00221 -0.00177 0.00044 1.91438 A34 1.93095 -0.00008 -0.00090 0.00071 -0.00020 1.93076 A35 1.92688 0.00004 0.00101 -0.00092 0.00009 1.92698 A36 1.90259 -0.00003 -0.00126 0.00113 -0.00014 1.90245 A37 1.89416 -0.00003 0.00013 -0.00016 -0.00002 1.89414 A38 1.89470 -0.00001 -0.00125 0.00106 -0.00019 1.89451 A39 1.98058 0.00010 -0.00073 0.00106 0.00034 1.98092 A40 2.13849 -0.00006 -0.00258 0.00288 0.00033 2.13882 A41 2.16405 -0.00004 0.00317 -0.00383 -0.00064 2.16341 A42 1.93172 0.00003 0.00016 -0.00014 0.00002 1.93174 A43 2.11033 -0.00007 -0.00090 0.00083 -0.00008 2.11025 A44 2.24089 0.00004 0.00070 -0.00066 0.00004 2.24094 A45 1.98809 0.00008 -0.00009 0.00026 0.00018 1.98827 A46 2.08378 -0.00001 0.00087 -0.00087 0.00000 2.08378 A47 2.21126 -0.00007 -0.00079 0.00061 -0.00018 2.21108 A48 2.11826 0.00001 -0.00006 0.00002 -0.00004 2.11821 A49 2.09340 0.00002 0.00055 -0.00039 0.00015 2.09355 A50 2.07153 -0.00004 -0.00049 0.00038 -0.00011 2.07142 A51 2.11030 0.00003 0.00027 -0.00018 0.00009 2.11039 A52 2.09655 -0.00002 -0.00003 -0.00010 -0.00013 2.09642 A53 2.07615 -0.00001 -0.00023 0.00028 0.00005 2.07620 A54 2.09350 0.00001 0.00022 -0.00021 0.00001 2.09351 A55 2.10119 -0.00000 -0.00023 0.00029 0.00007 2.10126 A56 2.08845 -0.00001 0.00000 -0.00008 -0.00008 2.08838 A57 2.09604 0.00002 0.00026 -0.00023 0.00003 2.09607 A58 2.09969 0.00002 0.00024 -0.00020 0.00004 2.09972 A59 2.08746 -0.00004 -0.00051 0.00044 -0.00007 2.08739 A60 2.09473 0.00003 0.00027 -0.00021 0.00006 2.09479 A61 2.08880 -0.00002 -0.00007 -0.00003 -0.00010 2.08870 A62 2.09965 -0.00001 -0.00020 0.00025 0.00005 2.09970 A63 2.10879 0.00001 0.00024 -0.00021 0.00003 2.10882 A64 2.08090 -0.00003 0.00012 -0.00026 -0.00014 2.08076 A65 2.09348 0.00002 -0.00036 0.00047 0.00011 2.09359 A66 2.10353 0.00054 -0.00074 0.00160 0.00088 2.10440 A67 2.13583 -0.00061 0.00150 -0.00217 -0.00065 2.13518 A68 2.04320 0.00007 -0.00061 0.00046 -0.00015 2.04305 A69 2.09296 -0.00006 0.00057 -0.00053 0.00004 2.09300 A70 2.09002 0.00005 -0.00042 0.00051 0.00009 2.09012 A71 2.10013 0.00001 -0.00013 -0.00001 -0.00014 2.10000 A72 2.07170 0.00002 -0.00002 0.00008 0.00006 2.07176 A73 2.07440 0.00003 0.00025 -0.00031 -0.00006 2.07434 A74 2.13709 -0.00005 -0.00023 0.00022 -0.00000 2.13709 A75 2.06365 0.00001 -0.00008 0.00006 -0.00002 2.06363 A76 2.09439 0.00000 0.00072 -0.00082 -0.00009 2.09429 A77 2.12514 -0.00001 -0.00064 0.00076 0.00011 2.12526 A78 2.07919 -0.00001 0.00036 -0.00037 -0.00001 2.07917 A79 2.12579 0.00000 -0.00073 0.00074 0.00001 2.12580 A80 2.07821 0.00001 0.00037 -0.00037 0.00000 2.07821 A81 2.08305 -0.00040 0.00018 -0.00059 -0.00041 2.08264 A82 2.04978 0.00036 -0.00014 0.00043 0.00029 2.05007 A83 2.15029 0.00004 -0.00001 0.00015 0.00014 2.15042 A84 3.13971 -0.00001 -0.00009 -0.00005 -0.00014 3.13957 A85 3.14441 0.00001 0.00008 -0.00002 0.00006 3.14447 D1 -0.00225 0.00009 0.00455 -0.00575 -0.00120 -0.00345 D2 3.12820 0.00011 -0.00298 0.00439 0.00138 3.12958 D3 0.00941 -0.00009 -0.00393 0.00432 0.00038 0.00979 D4 -3.11029 -0.00002 -0.00206 0.00295 0.00089 -3.10941 D5 1.15984 -0.00012 0.00442 -0.00561 -0.00118 1.15865 D6 -0.95747 0.00012 0.00466 -0.00389 0.00077 -0.95670 D7 -3.05578 0.00021 0.00576 -0.00491 0.00085 -3.05493 D8 0.00893 0.00003 -0.00379 0.00598 0.00218 0.01111 D9 3.06940 -0.00001 0.01113 -0.01279 -0.00158 3.06782 D10 -0.01080 -0.00004 0.00355 -0.00582 -0.00226 -0.01306 D11 3.12497 0.00007 0.00431 -0.00294 0.00136 3.12632 D12 -3.06155 0.00002 -0.01312 0.01506 0.00198 -3.05957 D13 0.07423 0.00013 -0.01236 0.01794 0.00559 0.07982 D14 -1.57128 -0.00002 -0.00141 0.00031 -0.00109 -1.57238 D15 2.57490 -0.00008 -0.00227 -0.00049 -0.00275 2.57214 D16 0.52310 -0.00002 0.00066 -0.00256 -0.00188 0.52122 D17 1.47089 -0.00008 0.01683 -0.02254 -0.00572 1.46518 D18 -0.66611 -0.00014 0.01597 -0.02333 -0.00738 -0.67349 D19 -2.71791 -0.00008 0.01890 -0.02541 -0.00651 -2.72441 D20 -0.00457 -0.00001 0.00297 -0.00448 -0.00149 -0.00606 D21 3.12977 -0.00002 0.00189 -0.00303 -0.00114 3.12863 D22 -0.00160 -0.00002 -0.00096 0.00118 0.00020 -0.00140 D23 -3.13582 -0.00001 0.00014 -0.00030 -0.00015 -3.13597 D24 0.00735 0.00004 -0.00158 0.00282 0.00124 0.00859 D25 -3.12813 -0.00008 -0.00236 -0.00019 -0.00256 -3.13068 D26 -0.00559 -0.00006 -0.00387 0.00554 0.00167 -0.00392 D27 -3.13586 -0.00008 0.00389 -0.00482 -0.00095 -3.13681 D28 0.01325 -0.00002 0.00074 -0.00212 -0.00139 0.01186 D29 -3.13827 -0.00001 0.00011 -0.00137 -0.00126 -3.13953 D30 0.90983 0.00005 -0.00292 -0.00308 -0.00601 0.90383 D31 3.03069 0.00017 -0.00154 -0.00602 -0.00755 3.02313 D32 -1.13342 -0.00011 -0.00177 -0.00665 -0.00841 -1.14183 D33 3.03866 -0.00002 -0.00320 -0.00138 -0.00459 3.03407 D34 -1.12368 0.00009 -0.00181 -0.00432 -0.00614 -1.12982 D35 0.99541 -0.00019 -0.00205 -0.00495 -0.00700 0.98841 D36 -1.15060 0.00002 -0.00407 -0.00131 -0.00538 -1.15598 D37 0.97026 0.00013 -0.00268 -0.00425 -0.00693 0.96333 D38 3.08934 -0.00015 -0.00292 -0.00487 -0.00778 3.08156 D39 -1.02127 0.00005 0.00319 0.00144 0.00463 -1.01664 D40 1.10663 0.00011 0.00602 -0.00105 0.00495 1.11158 D41 -3.11061 0.00004 0.00563 -0.00151 0.00412 -3.10649 D42 -3.13817 0.00006 0.00159 0.00423 0.00583 -3.13234 D43 -1.01027 0.00012 0.00442 0.00174 0.00615 -1.00412 D44 1.05567 0.00005 0.00403 0.00128 0.00532 1.06099 D45 1.03948 0.00007 0.00072 0.00506 0.00579 1.04527 D46 -3.11581 0.00014 0.00355 0.00257 0.00611 -3.10969 D47 -1.04987 0.00007 0.00317 0.00211 0.00528 -1.04458 D48 -0.02927 -0.00013 -0.00363 -0.01157 -0.01521 -0.04448 D49 -3.13149 -0.00026 -0.00981 -0.00794 -0.01775 3.13395 D50 2.04574 0.00005 -0.00238 -0.01145 -0.01383 2.03191 D51 -1.05649 -0.00008 -0.00855 -0.00781 -0.01636 -1.07285 D52 -2.12469 -0.00032 -0.00341 -0.01170 -0.01511 -2.13980 D53 1.05627 -0.00045 -0.00959 -0.00806 -0.01764 1.03863 D54 0.99522 0.00000 0.00273 -0.00208 0.00064 0.99587 D55 3.09443 -0.00002 0.00201 -0.00138 0.00063 3.09506 D56 -1.09099 -0.00006 0.00051 -0.00019 0.00033 -1.09066 D57 -1.14002 0.00006 -0.00330 0.00457 0.00126 -1.13876 D58 0.95919 0.00004 -0.00402 0.00528 0.00125 0.96043 D59 3.05695 0.00000 -0.00552 0.00646 0.00094 3.05789 D60 3.07135 0.00002 0.00138 -0.00055 0.00082 3.07218 D61 -1.11263 -0.00001 0.00065 0.00015 0.00081 -1.11181 D62 0.98514 -0.00004 -0.00084 0.00134 0.00051 0.98565 D63 2.36238 -0.00005 0.00351 -0.00531 -0.00180 2.36058 D64 -0.79153 -0.00003 -0.00489 0.00594 0.00106 -0.79048 D65 -1.77952 0.00004 0.00830 -0.00972 -0.00142 -1.78093 D66 1.34975 0.00007 -0.00010 0.00153 0.00144 1.35119 D67 0.30115 0.00005 0.00322 -0.00401 -0.00080 0.30035 D68 -2.85277 0.00007 -0.00518 0.00724 0.00206 -2.85071 D69 -0.01465 0.00008 0.00272 -0.00227 0.00045 -0.01420 D70 3.13773 0.00007 0.00339 -0.00308 0.00031 3.13804 D71 3.10298 0.00000 0.00064 -0.00075 -0.00011 3.10287 D72 -0.02782 -0.00000 0.00131 -0.00156 -0.00025 -0.02807 D73 2.88581 -0.00000 0.00035 -0.00040 -0.00005 2.88577 D74 -0.25598 -0.00001 -0.00034 -0.00008 -0.00042 -0.25640 D75 -0.26710 0.00000 -0.00036 0.00046 0.00010 -0.26700 D76 2.87429 -0.00000 -0.00105 0.00078 -0.00027 2.87402 D77 3.12959 -0.00001 -0.00073 0.00059 -0.00014 3.12946 D78 -0.03296 -0.00000 -0.00054 0.00051 -0.00004 -0.03300 D79 -0.01180 -0.00000 -0.00005 0.00028 0.00023 -0.01157 D80 3.10883 0.00000 0.00014 0.00019 0.00033 3.10916 D81 -3.13277 0.00001 0.00081 -0.00065 0.00016 -3.13261 D82 0.00238 0.00001 0.00092 -0.00084 0.00007 0.00245 D83 0.00862 0.00000 0.00014 -0.00033 -0.00020 0.00842 D84 -3.13941 0.00000 0.00024 -0.00053 -0.00029 -3.13970 D85 0.00637 0.00000 -0.00007 -0.00001 -0.00009 0.00629 D86 3.13812 0.00000 -0.00002 0.00002 -0.00000 3.13812 D87 -3.11450 -0.00000 -0.00026 0.00008 -0.00018 -3.11468 D88 0.01725 -0.00000 -0.00021 0.00011 -0.00010 0.01715 D89 3.14131 -0.00000 0.00004 -0.00007 -0.00003 3.14127 D90 0.00238 -0.00000 0.00012 -0.00020 -0.00009 0.00230 D91 0.00948 -0.00000 -0.00001 -0.00010 -0.00011 0.00937 D92 -3.12944 -0.00000 0.00007 -0.00023 -0.00017 -3.12961 D93 3.13876 0.00000 0.00004 0.00001 0.00006 3.13882 D94 -0.00093 0.00000 0.00008 -0.00004 0.00004 -0.00089 D95 -0.00551 0.00000 -0.00003 0.00014 0.00011 -0.00540 D96 3.13799 -0.00000 -0.00000 0.00009 0.00009 3.13808 D97 -0.00007 -0.00000 -0.00010 0.00013 0.00003 -0.00004 D98 -3.13518 -0.00000 -0.00021 0.00033 0.00012 -3.13506 D99 3.13961 0.00000 -0.00013 0.00018 0.00005 3.13966 D100 0.00450 0.00000 -0.00024 0.00038 0.00014 0.00464 D101 -3.10609 -0.00005 -0.00571 0.00491 -0.00081 -3.10691 D102 0.02270 -0.00007 -0.00399 0.00265 -0.00135 0.02135 D103 -0.00184 0.00006 0.00017 0.00140 0.00158 -0.00026 D104 3.12696 0.00004 0.00189 -0.00086 0.00104 3.12799 D105 -0.02455 -0.00015 0.00266 -0.00466 -0.00200 -0.02655 D106 3.10371 0.00009 0.00634 -0.00552 0.00081 3.10452 D107 -3.12806 -0.00029 -0.00331 -0.00117 -0.00447 -3.13253 D108 0.00020 -0.00005 0.00037 -0.00203 -0.00166 -0.00146 D109 -3.14121 -0.00002 -0.00001 -0.00026 -0.00026 -3.14148 D110 0.00233 -0.00002 -0.00057 0.00011 -0.00047 0.00187 D111 0.01325 -0.00000 -0.00174 0.00202 0.00028 0.01353 D112 -3.12639 -0.00001 -0.00230 0.00238 0.00008 -3.12631 D113 -3.14069 -0.00003 -0.00014 -0.00072 -0.00087 -3.14156 D114 -0.00147 0.00001 0.00018 -0.00024 -0.00006 -0.00153 D115 -0.00105 -0.00002 0.00042 -0.00109 -0.00067 -0.00172 D116 3.13817 0.00002 0.00074 -0.00060 0.00014 3.13831 D117 -0.00061 0.00003 0.00012 0.00049 0.00062 0.00001 D118 3.13993 0.00008 0.00066 0.00092 0.00158 3.14151 D119 -3.13979 -0.00001 -0.00021 0.00000 -0.00021 -3.13999 D120 0.00076 0.00004 0.00032 0.00043 0.00075 0.00151 D121 3.12953 0.00023 0.00309 0.00023 0.00332 3.13285 D122 0.00104 0.00001 -0.00053 0.00109 0.00056 0.00160 D123 -0.01104 0.00018 0.00257 -0.00018 0.00239 -0.00865 D124 -3.13954 -0.00005 -0.00105 0.00068 -0.00037 -3.13991 Item Value Threshold Converged? Maximum Force 0.000608 0.000002 NO RMS Force 0.000120 0.000001 NO Maximum Displacement 0.071615 0.000006 NO RMS Displacement 0.014966 0.000004 NO Predicted change in Energy=-2.681354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.015393 7.921762 6.656977 2 9 0 -2.056410 10.781492 2.832806 3 9 0 2.376748 9.539914 -0.066778 4 8 0 1.078888 8.386489 4.421876 5 7 0 1.128791 11.138070 5.106251 6 7 0 2.133460 10.828538 5.970097 7 7 0 2.787991 12.461980 4.529970 8 7 0 -0.513510 7.358696 6.483044 9 7 0 3.790502 4.335047 12.036016 10 6 0 3.097359 11.651630 5.583535 11 6 0 1.545455 12.104685 4.254167 12 6 0 -0.110840 10.390390 5.122090 13 6 0 -0.068481 9.161750 4.159395 14 6 0 -1.366306 8.292590 4.345257 15 6 0 -1.347090 7.063511 3.416179 16 6 0 -1.497444 7.845164 5.778969 17 6 0 -2.222047 7.244290 8.037153 18 6 0 -0.894107 7.017209 7.770360 19 6 0 3.000842 4.793917 11.315314 20 6 0 0.105099 6.455138 8.694192 21 6 0 -0.138721 6.376926 10.076359 22 6 0 0.803941 5.832228 10.936988 23 6 0 2.025272 5.356487 10.429617 24 6 0 2.283289 5.439218 9.051621 25 6 0 1.332032 5.982657 8.197904 26 6 0 0.043344 9.654555 2.716567 27 6 0 1.171993 9.354691 1.948252 28 6 0 1.278154 9.844226 0.652084 29 6 0 0.295252 10.636640 0.071595 30 6 0 -0.836110 10.943684 0.826928 31 6 0 -0.938976 10.451186 2.119992 32 1 0 4.056097 11.673272 6.082607 33 1 0 0.917877 12.500761 3.468563 34 1 0 0.969423 8.007196 5.313069 35 1 0 -2.228044 8.917139 4.098557 36 1 0 -2.769230 7.034812 8.944117 37 1 0 -1.065447 6.762315 10.488309 38 1 0 0.608303 5.779025 12.002383 39 1 0 3.226645 5.075487 8.659237 40 1 0 1.529771 6.040381 7.134236 41 1 0 1.964404 8.752419 2.370946 42 1 0 0.420467 10.999607 -0.941683 43 1 0 -1.637716 11.556860 0.431538 44 1 0 -0.935547 11.051875 4.852734 45 1 0 -0.251891 10.049133 6.147804 46 1 0 -0.450681 6.471055 3.608622 47 1 0 -2.228900 6.439776 3.584497 48 1 0 -1.337873 7.377138 2.369642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.870522 0.000000 3 F 8.769406 5.440772 0.000000 4 O 4.687727 4.253384 4.812779 0.000000 5 N 5.470251 3.929530 5.556234 2.835852 0.000000 6 N 5.952465 5.234484 6.177669 3.077777 1.360662 7 N 7.669224 5.401170 5.462389 4.420672 2.199496 8 N 2.570353 5.236440 7.484081 2.800090 4.344695 9 N 9.387161 12.666574 13.250168 9.041137 10.069134 10 C 7.240851 5.906352 6.074921 4.010589 2.089690 11 C 6.638650 4.092009 5.093100 3.751106 1.354253 12 C 4.109310 3.029691 5.816851 2.433387 1.447743 13 C 4.057065 2.887086 4.897213 1.409390 2.497166 14 C 2.863747 2.993057 5.918811 2.448195 3.860230 15 C 3.744676 3.829732 5.668380 2.940590 5.058494 16 C 1.755259 4.196944 7.214867 2.961793 4.265312 17 C 1.730102 6.294796 9.596484 5.027029 5.914374 18 C 2.560799 6.316661 8.859078 4.120677 5.307644 19 C 8.226701 11.549017 12.347712 8.007495 9.072228 20 C 4.004835 7.599033 9.561947 4.788639 5.987580 21 C 4.727995 8.691766 10.918576 6.123242 6.998361 22 C 6.105077 9.917388 11.717659 7.003323 7.890183 23 C 6.798659 10.188344 11.304818 6.794816 7.910033 24 C 6.322450 9.276127 9.998482 5.618855 7.026786 25 C 5.003468 7.955792 9.058172 4.483401 6.014807 26 C 5.280651 2.385890 3.633858 2.363984 3.014897 27 C 6.462165 3.638789 2.355014 2.657987 3.627019 28 C 7.628182 4.093084 1.347693 4.046732 4.640684 29 C 7.854820 3.629820 2.356816 4.960061 5.127766 30 C 6.918869 2.353505 3.618252 4.809378 4.712879 31 C 5.594080 1.365968 4.075096 3.692345 3.696649 32 H 8.025566 6.979916 6.722080 4.735477 3.131906 33 H 6.826699 3.493774 4.836688 4.226341 2.140895 34 H 4.206203 4.796258 5.768236 0.974716 3.141743 35 H 2.855907 2.259955 6.240351 3.364806 4.149256 36 H 2.465418 7.203738 10.674870 6.089804 6.838165 37 H 4.452608 8.703018 11.444371 6.636093 7.275195 38 H 6.804106 10.779912 12.764651 8.030218 8.749109 39 H 7.146564 9.716814 9.838535 5.790581 7.333459 40 H 4.942255 7.337652 8.051007 3.614474 5.500904 41 H 6.622569 4.527405 2.594740 2.263704 3.724443 42 H 8.889201 4.519874 2.592913 6.002471 6.090846 43 H 7.339483 2.557848 4.520212 5.775290 5.448108 44 H 4.168772 2.325844 6.120370 3.368660 2.081632 45 H 3.524472 3.844717 6.766837 2.741201 2.043746 46 H 4.239666 4.664775 5.560649 2.582605 5.149627 47 H 3.500712 4.409682 6.644898 3.928404 5.971917 48 H 4.635939 3.510049 4.940865 3.327339 5.264795 6 7 8 9 10 6 N 0.000000 7 N 2.273875 0.000000 8 N 4.394243 6.384192 0.000000 9 N 9.039169 11.108230 7.648691 0.000000 10 C 1.325145 1.364689 5.681265 9.779945 0.000000 11 C 2.217818 1.321977 5.633085 11.223399 2.093057 12 C 2.438846 3.611829 3.347463 9.984489 3.477958 13 C 3.302328 4.380443 2.974626 10.011492 4.272028 14 C 4.617304 5.888643 2.483858 10.069884 5.721956 15 C 5.728190 6.890784 3.191810 10.399084 6.745473 16 C 4.703245 6.421833 1.304032 8.912571 5.969890 17 C 6.007495 8.038974 2.312454 7.784944 7.330823 18 C 5.189734 7.328267 1.385153 6.880071 6.495526 19 C 8.108042 10.241357 6.502277 1.163415 8.938167 20 C 5.537289 7.785936 2.467442 5.407843 6.755244 21 C 6.468466 8.738190 3.743828 4.842347 7.647234 22 C 7.169431 9.430798 4.889110 3.516953 8.233144 23 C 7.059913 9.266910 5.101931 2.596130 8.016402 24 C 6.209912 8.367750 4.254888 3.521008 7.161312 25 C 5.393327 7.586513 2.870584 4.846627 6.487569 26 C 4.041321 4.324715 4.446055 11.366199 4.640563 27 C 4.389974 4.351088 5.233474 11.567903 4.711501 28 C 5.475553 4.916325 6.586958 12.894063 5.558366 29 C 6.181275 5.424272 7.246081 13.966897 6.266059 30 C 5.940016 5.399246 6.704316 13.810260 6.212784 31 C 4.940199 4.872533 5.364768 12.573887 5.452449 32 H 2.103038 2.154259 6.297398 9.453209 1.081073 33 H 3.245249 2.150678 6.129991 12.179166 3.153454 34 H 3.121961 4.874991 1.997119 8.163404 4.228849 35 H 5.116525 6.157323 3.324778 10.964566 6.167862 36 H 6.875575 8.934291 3.354110 7.738131 8.186903 37 H 6.868873 9.101481 4.086864 5.645110 8.080294 38 H 8.013249 10.259136 5.849524 3.494653 9.049005 39 H 6.443922 8.473698 4.892609 3.502687 7.261014 40 H 4.964485 7.042887 2.517341 5.660964 6.028941 41 H 4.158453 4.370415 4.999186 10.782457 4.473225 42 H 7.122942 6.138623 8.321966 14.973114 7.083033 43 H 6.740019 6.099448 7.450445 14.706598 6.998070 44 H 3.273711 3.994660 4.059015 10.911043 4.142234 45 H 2.515741 4.204771 2.723836 9.146735 3.755512 46 H 5.589455 6.872341 3.009012 9.673217 6.582342 47 H 6.631931 7.894939 3.491210 10.587315 7.715479 48 H 6.076643 6.895316 4.195234 11.357523 6.947782 11 12 13 14 15 11 C 0.000000 12 C 2.536811 0.000000 13 C 3.357773 1.561453 0.000000 14 C 4.797783 2.565235 1.573001 0.000000 15 C 5.872179 3.937839 2.567064 1.540841 0.000000 16 C 5.452318 2.971925 2.529497 1.507620 2.493264 17 C 7.220007 4.780454 4.832340 3.932089 4.706552 18 C 6.648119 4.359494 4.280161 3.685226 4.377925 19 C 10.267682 8.908373 8.927816 8.938366 9.297952 20 C 7.328426 5.319093 5.283963 4.945148 5.507848 21 C 8.339161 6.376006 6.539927 6.166219 6.803642 22 C 9.195307 7.444911 7.601487 7.363034 7.918684 23 C 9.159945 7.620565 7.627550 7.559295 7.967125 24 C 8.245509 6.759228 6.581941 6.603872 6.897549 25 C 7.285454 5.565125 5.327065 5.240200 5.586666 26 C 3.259401 2.520272 1.528762 2.548469 3.022627 27 C 3.608211 3.576532 2.542667 3.649199 3.708112 28 C 4.261001 4.712596 3.818433 4.800029 4.718529 29 C 4.605657 5.072776 4.360930 5.149713 5.162440 30 C 4.331945 4.390965 3.856148 4.437122 4.692661 31 C 3.668945 3.114820 2.565067 3.129530 3.650069 32 H 3.135703 4.464498 5.197946 6.621922 7.586447 33 H 1.080696 2.871598 3.549527 4.867729 5.890374 34 H 4.271125 2.623558 1.934220 2.544354 3.139262 35 H 4.942060 2.775003 2.174223 1.092482 2.162789 36 H 8.143449 5.738888 5.891645 4.969880 5.708012 37 H 8.615234 6.547557 6.841519 6.337929 7.084142 38 H 10.046247 8.313861 8.568158 8.297509 8.899234 39 H 8.464082 7.204055 6.914043 7.074982 7.236087 40 H 6.713482 5.065858 4.598591 4.608482 4.811141 41 H 3.867781 3.815544 2.738379 3.899099 3.861465 42 H 5.429885 6.117416 5.444059 6.202599 6.132542 43 H 5.004516 5.068854 4.700634 5.103560 5.402104 44 H 2.760808 1.090989 2.192053 2.838440 4.259121 45 H 3.322892 1.090156 2.185145 2.752551 4.192276 46 H 6.011579 4.215124 2.772953 2.167715 1.091599 47 H 6.839987 4.738959 3.522366 2.180767 1.093144 48 H 5.849335 4.261604 2.828322 2.177594 1.092560 16 17 18 19 20 16 C 0.000000 17 C 2.446527 0.000000 18 C 2.239455 1.373379 0.000000 19 C 7.758595 6.635454 5.716674 0.000000 20 C 3.605390 2.543634 1.472346 4.244439 0.000000 21 C 4.740191 3.041534 2.509622 3.727974 1.405685 22 C 5.996119 4.422620 3.783528 2.459186 2.430336 23 C 6.342836 5.227562 4.283973 1.432718 2.811726 24 C 5.549123 4.958375 3.771941 2.460813 2.429889 25 C 4.162465 3.774790 2.491744 3.730453 1.405313 26 C 3.876368 6.264983 5.777130 10.310725 6.780272 27 C 4.907031 7.283407 6.605265 10.577674 7.419796 28 C 6.163209 8.576149 7.961193 11.923832 8.805537 29 C 6.601532 9.016372 8.589868 12.956807 9.584900 30 C 5.878852 8.221538 7.976955 12.749435 9.106413 31 C 4.526738 6.851515 6.612176 11.492642 7.763929 32 H 6.751920 7.927877 7.002282 8.707487 7.046963 33 H 5.731172 7.639478 7.201255 11.194002 8.032270 34 H 2.515701 4.264756 3.238996 7.104841 3.819415 35 H 2.122897 4.279136 4.344106 9.819562 5.711818 36 H 3.506034 1.079756 2.212262 6.628569 2.942831 37 H 4.851501 2.752851 2.735247 4.592738 2.164115 38 H 6.887233 5.087330 4.658364 2.677078 3.413865 39 H 6.187413 5.897368 4.641228 2.680487 3.413021 40 H 3.775980 4.042375 2.689616 4.604252 2.152946 41 H 4.941874 7.204632 6.351039 9.835937 6.979824 42 H 7.667859 10.084879 9.668882 13.978659 10.658412 43 H 6.510866 8.762710 8.661390 13.627553 9.865922 44 H 3.384765 5.127701 4.979236 9.819478 6.080274 45 H 2.558304 3.913860 3.498241 8.056099 4.419088 46 H 2.773860 4.831927 4.220778 8.609233 5.115874 47 H 2.706631 4.524758 4.431314 9.477583 5.617541 48 H 3.445000 5.737604 5.430859 10.272416 6.552265 21 22 23 24 25 21 C 0.000000 22 C 1.387801 0.000000 23 C 2.418461 1.405491 0.000000 24 C 2.792045 2.428485 1.404383 0.000000 25 C 2.418089 2.793580 2.419342 1.388902 0.000000 26 C 8.058693 9.097473 9.049452 7.932170 6.722247 27 C 8.755065 9.661293 9.415268 8.186803 7.103124 28 C 10.141335 11.049899 10.784162 9.537642 8.476675 29 C 10.882500 11.891086 11.754217 10.564391 9.421856 30 C 10.338936 11.446837 11.472399 10.376675 9.145705 31 C 8.974619 10.105046 10.187866 9.140585 7.878213 32 H 7.848430 8.261921 7.932373 7.128908 6.654181 33 H 9.070872 10.012976 10.036098 9.104959 8.063738 34 H 5.155064 6.032108 5.858339 4.722025 3.542952 35 H 6.822908 8.091585 8.417320 7.548570 6.171707 36 H 2.938429 4.264422 5.292518 5.299569 4.299328 37 H 1.084919 2.135646 3.395930 3.876686 3.406131 38 H 2.150604 1.084514 2.158688 3.409992 3.878055 39 H 3.876554 3.410323 2.157894 1.084521 2.150662 40 H 3.399002 3.876993 3.401877 2.146055 1.083431 41 H 8.333036 9.124213 8.745184 7.463940 6.482662 42 H 11.961568 12.959617 12.795573 11.586809 10.465791 43 H 11.049944 12.210552 12.321676 11.274114 10.010373 44 H 7.055235 8.202968 8.503266 7.713202 6.482982 45 H 5.378797 6.467871 6.748358 6.009210 4.821613 46 H 6.475940 7.462380 7.341565 6.177824 4.947535 47 H 6.820342 7.976613 8.131861 7.158939 5.845743 48 H 7.863324 8.965129 8.964205 7.843289 6.560610 26 27 28 29 30 26 C 0.000000 27 C 1.397882 0.000000 28 C 2.413052 1.389593 0.000000 29 C 2.832636 2.435963 1.389598 0.000000 30 C 2.450720 2.795487 2.389455 1.394556 0.000000 31 C 1.398383 2.384950 2.727420 2.398675 1.387498 32 H 5.613166 5.548582 6.368120 7.165949 7.217212 33 H 3.071025 3.503380 3.888384 3.924538 3.532591 34 H 3.211423 3.630258 5.019441 5.902672 5.657595 35 H 2.759146 4.046667 5.003109 5.053725 4.092422 36 H 7.318197 8.358062 9.645307 10.054147 9.214390 37 H 8.366268 9.201039 10.570808 11.196867 10.529897 38 H 10.077961 10.685910 12.074927 12.885579 12.395597 39 H 8.149638 8.220128 9.521135 10.642702 10.596546 40 H 5.898095 6.164989 7.520030 8.516487 8.331982 41 H 2.150296 1.081349 2.148830 3.409307 3.876663 42 H 3.915888 3.409145 2.147236 1.083584 2.170276 43 H 3.415565 3.878716 3.388813 2.170882 1.083923 44 H 2.733851 3.969657 4.899424 4.954451 4.028487 45 H 3.466445 4.488422 5.708412 6.129017 5.427085 46 H 3.342827 3.702061 4.807107 5.515350 5.281173 47 H 4.031278 4.768658 5.699891 6.027064 5.461615 48 H 2.686027 3.222997 3.984988 4.309579 3.918160 31 32 33 34 35 31 C 0.000000 32 H 6.492039 0.000000 33 H 3.076898 4.167300 0.000000 34 H 4.450935 4.853850 4.857673 0.000000 35 H 2.815975 7.143049 4.809995 3.539327 0.000000 36 H 7.847938 8.734337 8.570475 5.301657 5.226422 37 H 9.146174 8.352121 9.281173 5.698555 6.842794 38 H 11.040146 9.037322 10.867550 7.059891 8.964546 39 H 9.434632 7.131465 9.349236 4.988668 8.081568 40 H 7.119871 6.262405 7.453059 2.738430 5.622478 41 H 3.373188 5.165558 4.043519 3.193968 4.537443 42 H 3.394511 7.938027 4.685205 6.955416 6.062615 43 H 2.135797 8.022944 4.079892 6.574696 4.556713 44 H 2.797985 5.178343 2.729538 3.620897 2.606996 45 H 4.105728 4.604437 3.815386 2.521488 3.063658 46 H 4.277370 7.314008 6.184652 2.698437 3.063068 47 H 4.460952 8.551680 6.830167 3.959045 2.530136 48 H 3.109857 7.831844 5.705045 3.792671 2.480556 36 37 38 39 40 36 H 0.000000 37 H 2.315526 0.000000 38 H 4.726280 2.461852 0.000000 39 H 6.314320 4.961144 4.304336 0.000000 40 H 4.769274 4.301878 4.961478 2.477101 0.000000 41 H 8.280340 8.889999 10.170774 7.392948 5.498453 42 H 11.118579 12.280362 13.958460 11.625296 9.541748 43 H 9.705320 11.155886 13.126782 11.548387 9.240707 44 H 6.019851 7.083566 9.016868 8.217696 6.033086 45 H 4.821047 5.505001 7.297250 6.568461 4.496384 46 H 5.844741 6.913238 8.488555 6.401488 4.066648 47 H 5.419553 7.008586 8.907700 7.574777 5.185342 48 H 6.737187 8.146470 9.956468 8.105025 5.719411 41 42 43 44 45 41 H 0.000000 42 H 4.290350 0.000000 43 H 4.959985 2.536215 0.000000 44 H 4.456061 5.951199 4.504999 0.000000 45 H 4.567065 7.184448 6.072021 1.774847 0.000000 46 H 3.545292 6.478577 6.112964 4.771460 4.391993 47 H 4.940123 6.949641 6.039470 4.955063 4.848357 48 H 3.577209 5.213340 4.616950 4.453235 4.753254 46 47 48 46 H 0.000000 47 H 1.778658 0.000000 48 H 1.772898 1.774388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318368 0.0727919 0.0650164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.8840523989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.8254712937 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.010144 0.002115 -0.002991 Rot= 1.000000 -0.000084 0.000134 -0.000236 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48178712 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000014803 -0.000264021 -0.000038120 2 9 0.000205868 0.000089864 0.000091775 3 9 0.000040885 -0.000012450 -0.000001638 4 8 0.000199173 0.000240048 -0.000590131 5 7 -0.000252655 0.000006985 -0.000341067 6 7 0.000040168 0.000147894 0.000206221 7 7 -0.000189174 -0.000132634 0.000046292 8 7 0.000001116 -0.000322780 0.000005636 9 7 0.000012872 -0.000007949 0.000011039 10 6 -0.000080530 -0.000148826 -0.000034712 11 6 0.000064322 -0.000148552 -0.000147988 12 6 0.000094059 -0.000244895 -0.000108711 13 6 0.000139507 -0.000026029 -0.000111315 14 6 -0.000132638 0.000197071 0.000140517 15 6 0.000153553 0.000184638 0.000108169 16 6 0.000001103 0.000110051 0.000082460 17 6 0.000070502 0.000149775 0.000011759 18 6 -0.000034900 0.000076476 -0.000093945 19 6 0.000000207 0.000006847 -0.000001804 20 6 0.000019934 -0.000052803 0.000024176 21 6 0.000051985 -0.000010618 -0.000007560 22 6 -0.000005555 0.000001396 -0.000040993 23 6 0.000006318 -0.000015469 0.000018460 24 6 -0.000053439 0.000028888 -0.000005211 25 6 -0.000025540 -0.000003669 0.000059464 26 6 0.000032696 0.000042986 0.000329996 27 6 0.000076747 0.000089860 0.000010005 28 6 0.000023943 -0.000042495 -0.000022029 29 6 -0.000037787 -0.000045101 0.000018736 30 6 0.000043065 -0.000050690 0.000010097 31 6 -0.000040162 0.000156427 0.000135455 32 1 0.000033442 -0.000014848 0.000015490 33 1 -0.000064103 0.000109426 -0.000038045 34 1 -0.000069371 -0.000117162 0.000333448 35 1 -0.000126182 -0.000107942 -0.000018043 36 1 -0.000036686 0.000030910 0.000007841 37 1 -0.000022968 0.000014981 0.000019197 38 1 -0.000011215 0.000002884 0.000026406 39 1 0.000024009 -0.000010554 -0.000013638 40 1 0.000007510 0.000013393 -0.000035411 41 1 0.000050953 -0.000081499 0.000037499 42 1 -0.000008212 0.000024834 -0.000037681 43 1 -0.000020387 0.000020181 -0.000014569 44 1 -0.000106941 0.000130609 -0.000084945 45 1 -0.000009637 0.000040780 0.000073539 46 1 0.000016612 -0.000070652 -0.000007013 47 1 -0.000072474 -0.000003678 0.000032230 48 1 -0.000024795 0.000018111 -0.000061337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590131 RMS 0.000112972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000602572 RMS 0.000116367 Search for a local minimum. Step number 6 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.07D-06 DEPred=-2.68D-05 R= 1.15D-01 Trust test= 1.15D-01 RLast= 5.03D-02 DXMaxT set to 3.05D-01 ITU= 0 1 0 0 0 0 Eigenvalues --- 0.00229 0.00249 0.00544 0.00731 0.00907 Eigenvalues --- 0.01000 0.01111 0.01280 0.01349 0.01534 Eigenvalues --- 0.01652 0.01652 0.01696 0.01737 0.01964 Eigenvalues --- 0.02017 0.02022 0.02041 0.02086 0.02093 Eigenvalues --- 0.02117 0.02129 0.02130 0.02133 0.02160 Eigenvalues --- 0.02162 0.02168 0.02187 0.02191 0.02206 Eigenvalues --- 0.02217 0.02223 0.02243 0.02333 0.02370 Eigenvalues --- 0.02455 0.02478 0.03103 0.04338 0.04644 Eigenvalues --- 0.05093 0.05322 0.05502 0.05570 0.05654 Eigenvalues --- 0.05816 0.06899 0.07877 0.09521 0.12846 Eigenvalues --- 0.15682 0.15945 0.15996 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16017 0.16208 0.17346 Eigenvalues --- 0.18482 0.18996 0.19695 0.21999 0.22384 Eigenvalues --- 0.22766 0.22966 0.23312 0.23489 0.23668 Eigenvalues --- 0.23960 0.24177 0.24603 0.24766 0.24932 Eigenvalues --- 0.24989 0.24999 0.25000 0.25037 0.25079 Eigenvalues --- 0.25269 0.26451 0.27325 0.28203 0.29242 Eigenvalues --- 0.29747 0.30730 0.32093 0.34263 0.34410 Eigenvalues --- 0.34475 0.34502 0.34730 0.34904 0.35223 Eigenvalues --- 0.35317 0.35379 0.35385 0.35417 0.35458 Eigenvalues --- 0.35534 0.35729 0.35787 0.35847 0.35950 Eigenvalues --- 0.37418 0.39929 0.40553 0.41151 0.41851 Eigenvalues --- 0.42303 0.43202 0.44650 0.44768 0.44805 Eigenvalues --- 0.45948 0.46069 0.46213 0.46371 0.47059 Eigenvalues --- 0.47210 0.47488 0.47557 0.49137 0.50121 Eigenvalues --- 0.51792 0.51849 0.52835 0.55452 0.57321 Eigenvalues --- 0.61019 0.63550 1.25502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.64402953D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61130 0.58726 -0.05905 -0.04222 -0.03421 RFO-DIIS coefs: -0.06309 Iteration 1 RMS(Cart)= 0.00884568 RMS(Int)= 0.00001704 Iteration 2 RMS(Cart)= 0.00002974 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31696 -0.00005 -0.00018 0.00000 -0.00018 3.31678 R2 3.26942 -0.00008 0.00029 -0.00050 -0.00021 3.26921 R3 2.58130 -0.00010 0.00004 -0.00012 -0.00008 2.58122 R4 2.54677 0.00004 -0.00004 0.00007 0.00003 2.54680 R5 2.66336 -0.00001 -0.00028 0.00051 0.00023 2.66359 R6 1.84195 0.00036 -0.00060 0.00110 0.00050 1.84244 R7 2.57128 0.00006 -0.00010 0.00004 -0.00005 2.57123 R8 2.55917 -0.00008 -0.00002 0.00011 0.00010 2.55927 R9 2.73584 -0.00047 -0.00018 -0.00037 -0.00054 2.73530 R10 2.50416 -0.00017 0.00015 -0.00033 -0.00018 2.50398 R11 2.57889 0.00003 0.00016 -0.00019 -0.00003 2.57885 R12 2.49817 -0.00014 0.00012 -0.00031 -0.00019 2.49799 R13 2.46426 0.00011 -0.00003 0.00022 0.00019 2.46445 R14 2.61756 -0.00002 -0.00007 0.00004 -0.00003 2.61753 R15 2.19854 0.00002 -0.00002 0.00004 0.00002 2.19855 R16 2.04293 0.00004 -0.00010 0.00017 0.00008 2.04301 R17 2.04222 0.00010 -0.00013 0.00030 0.00017 2.04239 R18 2.95072 -0.00044 -0.00038 0.00008 -0.00030 2.95042 R19 2.06167 0.00018 -0.00011 0.00031 0.00021 2.06188 R20 2.06010 0.00006 -0.00023 0.00045 0.00022 2.06032 R21 2.97254 0.00018 -0.00033 0.00068 0.00035 2.97289 R22 2.88894 -0.00044 -0.00040 -0.00010 -0.00050 2.88844 R23 2.91177 -0.00015 -0.00037 0.00032 -0.00005 2.91172 R24 2.84899 0.00010 -0.00034 0.00053 0.00019 2.84918 R25 2.06449 0.00004 -0.00037 0.00073 0.00036 2.06485 R26 2.06282 0.00005 -0.00018 0.00032 0.00013 2.06296 R27 2.06574 0.00007 -0.00021 0.00033 0.00012 2.06586 R28 2.06464 0.00006 -0.00015 0.00029 0.00014 2.06478 R29 2.59531 -0.00002 -0.00000 0.00002 0.00001 2.59532 R30 2.04044 0.00002 -0.00010 0.00017 0.00007 2.04051 R31 2.78233 0.00005 -0.00026 0.00045 0.00019 2.78253 R32 2.70744 0.00002 -0.00006 0.00014 0.00007 2.70752 R33 2.65636 0.00001 -0.00003 0.00004 0.00001 2.65637 R34 2.65566 -0.00004 0.00002 -0.00004 -0.00002 2.65563 R35 2.62256 -0.00001 -0.00005 0.00010 0.00005 2.62261 R36 2.05020 0.00003 -0.00012 0.00021 0.00009 2.05029 R37 2.65599 0.00000 -0.00001 -0.00000 -0.00001 2.65598 R38 2.04943 0.00003 -0.00009 0.00017 0.00007 2.04951 R39 2.65390 0.00001 -0.00002 0.00005 0.00003 2.65393 R40 2.62464 -0.00002 -0.00006 0.00008 0.00002 2.62466 R41 2.04945 0.00003 -0.00010 0.00017 0.00008 2.04953 R42 2.04739 0.00004 -0.00008 0.00016 0.00008 2.04746 R43 2.64161 0.00008 -0.00029 0.00048 0.00020 2.64181 R44 2.64256 -0.00014 0.00003 -0.00030 -0.00027 2.64229 R45 2.62595 -0.00000 -0.00007 0.00016 0.00009 2.62604 R46 2.04345 0.00010 -0.00011 0.00027 0.00016 2.04361 R47 2.62596 0.00006 -0.00002 0.00011 0.00009 2.62605 R48 2.63533 0.00005 -0.00002 0.00012 0.00010 2.63543 R49 2.04768 0.00004 -0.00015 0.00027 0.00012 2.04780 R50 2.62199 0.00001 -0.00009 0.00015 0.00006 2.62205 R51 2.04832 0.00003 -0.00014 0.00024 0.00010 2.04842 A1 1.55619 0.00003 0.00003 0.00002 0.00005 1.55624 A2 1.86806 -0.00007 -0.00046 0.00086 0.00041 1.86846 A3 1.91203 0.00014 0.00017 0.00011 0.00026 1.91229 A4 2.10342 -0.00008 0.00028 -0.00061 -0.00038 2.10304 A5 2.26392 -0.00007 -0.00056 0.00043 -0.00017 2.26375 A6 1.78297 -0.00009 -0.00001 -0.00016 -0.00016 1.78281 A7 1.78611 0.00012 0.00006 0.00016 0.00022 1.78633 A8 1.96756 -0.00003 0.00018 -0.00040 -0.00023 1.96733 A9 2.01434 -0.00001 -0.00010 0.00012 0.00002 2.01435 A10 2.12098 -0.00000 0.00004 -0.00007 -0.00003 2.12095 A11 2.14784 0.00002 0.00006 -0.00005 0.00001 2.14785 A12 1.92925 -0.00016 -0.00011 -0.00024 -0.00034 1.92891 A13 2.14160 0.00011 -0.00037 0.00065 0.00028 2.14188 A14 2.21233 0.00005 0.00048 -0.00041 0.00006 2.21240 A15 1.95670 -0.00060 -0.00133 0.00041 -0.00092 1.95578 A16 1.90862 0.00012 0.00061 -0.00145 -0.00085 1.90777 A17 1.85745 0.00021 0.00043 0.00031 0.00075 1.85820 A18 1.92343 0.00007 -0.00010 -0.00012 -0.00023 1.92320 A19 1.91483 0.00030 0.00012 0.00096 0.00108 1.91591 A20 1.90106 -0.00008 0.00034 -0.00011 0.00022 1.90128 A21 1.91781 0.00034 -0.00043 0.00166 0.00123 1.91904 A22 1.92381 -0.00007 -0.00002 0.00087 0.00086 1.92467 A23 1.86872 -0.00018 -0.00027 -0.00006 -0.00032 1.86840 A24 1.91723 -0.00008 0.00108 -0.00178 -0.00070 1.91653 A25 1.90733 -0.00045 -0.00069 -0.00082 -0.00151 1.90582 A26 1.92835 0.00044 0.00027 0.00018 0.00045 1.92880 A27 1.93822 -0.00010 -0.00074 0.00061 -0.00014 1.93809 A28 1.92636 0.00014 -0.00023 0.00041 0.00018 1.92654 A29 1.88414 0.00007 0.00014 0.00018 0.00033 1.88447 A30 1.91534 -0.00009 0.00017 -0.00033 -0.00016 1.91517 A31 1.90677 -0.00001 0.00045 -0.00079 -0.00035 1.90642 A32 1.89209 -0.00000 0.00025 -0.00011 0.00014 1.89223 A33 1.91438 0.00009 -0.00076 0.00126 0.00050 1.91488 A34 1.93076 -0.00009 0.00035 -0.00080 -0.00044 1.93031 A35 1.92698 0.00000 -0.00030 0.00035 0.00005 1.92702 A36 1.90245 -0.00001 0.00038 -0.00046 -0.00007 1.90237 A37 1.89414 -0.00001 -0.00005 0.00018 0.00013 1.89427 A38 1.89451 0.00001 0.00038 -0.00054 -0.00016 1.89435 A39 1.98092 -0.00002 -0.00006 0.00016 0.00009 1.98101 A40 2.13882 -0.00006 0.00047 -0.00048 -0.00002 2.13880 A41 2.16341 0.00008 -0.00039 0.00030 -0.00009 2.16332 A42 1.93174 0.00001 -0.00008 0.00007 -0.00002 1.93173 A43 2.11025 -0.00004 0.00029 -0.00047 -0.00018 2.11008 A44 2.24094 0.00003 -0.00020 0.00032 0.00011 2.24105 A45 1.98827 0.00002 -0.00008 0.00021 0.00013 1.98841 A46 2.08378 0.00002 -0.00019 0.00021 0.00002 2.08380 A47 2.21108 -0.00004 0.00027 -0.00042 -0.00015 2.21094 A48 2.11821 0.00003 0.00002 0.00002 0.00004 2.11825 A49 2.09355 -0.00002 -0.00018 0.00021 0.00003 2.09359 A50 2.07142 -0.00001 0.00016 -0.00023 -0.00007 2.07135 A51 2.11039 0.00001 -0.00010 0.00016 0.00006 2.11045 A52 2.09642 0.00000 0.00005 -0.00010 -0.00005 2.09637 A53 2.07620 -0.00001 0.00004 -0.00005 -0.00001 2.07619 A54 2.09351 0.00000 -0.00006 0.00007 0.00001 2.09352 A55 2.10126 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2.07441 A74 2.13709 -0.00006 0.00006 -0.00016 -0.00010 2.13698 A75 2.06363 0.00003 0.00002 0.00006 0.00008 2.06371 A76 2.09429 0.00000 -0.00015 0.00011 -0.00004 2.09425 A77 2.12526 -0.00003 0.00013 -0.00017 -0.00003 2.12522 A78 2.07917 0.00001 -0.00007 0.00007 -0.00001 2.07917 A79 2.12580 -0.00001 0.00017 -0.00017 0.00000 2.12580 A80 2.07821 -0.00000 -0.00010 0.00010 0.00000 2.07821 A81 2.08264 -0.00010 0.00022 -0.00073 -0.00051 2.08213 A82 2.05007 0.00015 -0.00019 0.00077 0.00058 2.05066 A83 2.15042 -0.00005 -0.00006 -0.00001 -0.00006 2.15036 A84 3.13957 0.00000 0.00008 -0.00016 -0.00008 3.13949 A85 3.14447 0.00000 -0.00004 0.00017 0.00012 3.14459 D1 -0.00345 0.00016 -0.00041 0.00574 0.00533 0.00188 D2 3.12958 0.00009 -0.00012 0.00332 0.00321 3.13279 D3 0.00979 -0.00013 0.00063 -0.00550 -0.00487 0.00493 D4 -3.10941 -0.00005 0.00011 -0.00183 -0.00172 -3.11112 D5 1.15865 0.00018 -0.00068 0.00159 0.00091 1.15956 D6 -0.95670 0.00010 -0.00174 0.00217 0.00042 -0.95628 D7 -3.05493 -0.00029 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0.00159 -0.00291 -0.00131 -3.13200 D26 -0.00392 -0.00014 0.00007 -0.00433 -0.00426 -0.00818 D27 -3.13681 -0.00008 -0.00025 -0.00187 -0.00211 -3.13892 D28 0.01186 0.00004 0.00044 -0.00005 0.00039 0.01225 D29 -3.13953 0.00004 0.00057 0.00046 0.00103 -3.13851 D30 0.90383 0.00001 0.00237 0.00295 0.00532 0.90915 D31 3.02313 0.00009 0.00277 0.00396 0.00673 3.02986 D32 -1.14183 0.00031 0.00334 0.00254 0.00588 -1.13594 D33 3.03407 -0.00020 0.00215 0.00129 0.00344 3.03751 D34 -1.12982 -0.00012 0.00255 0.00230 0.00485 -1.12497 D35 0.98841 0.00009 0.00313 0.00088 0.00401 0.99242 D36 -1.15598 -0.00007 0.00258 0.00168 0.00426 -1.15172 D37 0.96333 0.00001 0.00298 0.00269 0.00567 0.96899 D38 3.08156 0.00022 0.00355 0.00127 0.00482 3.08638 D39 -1.01664 0.00007 -0.00165 0.00030 -0.00134 -1.01798 D40 1.11158 -0.00001 -0.00211 0.00058 -0.00152 1.11006 D41 -3.10649 0.00011 -0.00184 0.00080 -0.00105 -3.10754 D42 -3.13234 -0.00025 -0.00180 -0.00117 -0.00298 -3.13532 D43 -1.00412 -0.00033 -0.00226 -0.00089 -0.00315 -1.00727 D44 1.06099 -0.00021 -0.00200 -0.00068 -0.00268 1.05831 D45 1.04527 0.00008 -0.00182 0.00089 -0.00093 1.04434 D46 -3.10969 -0.00000 -0.00228 0.00117 -0.00111 -3.11080 D47 -1.04458 0.00012 -0.00202 0.00138 -0.00063 -1.04522 D48 -0.04448 0.00016 0.00698 0.00233 0.00931 -0.03517 D49 3.13395 0.00023 0.00961 -0.00030 0.00931 -3.13992 D50 2.03191 0.00021 0.00594 0.00382 0.00977 2.04168 D51 -1.07285 0.00028 0.00858 0.00120 0.00977 -1.06307 D52 -2.13980 0.00010 0.00701 0.00120 0.00821 -2.13159 D53 1.03863 0.00017 0.00964 -0.00142 0.00822 1.04684 D54 0.99587 0.00003 -0.00077 0.00167 0.00091 0.99678 D55 3.09506 0.00003 -0.00055 0.00141 0.00086 3.09592 D56 -1.09066 -0.00001 -0.00004 0.00044 0.00040 -1.09026 D57 -1.13876 -0.00002 -0.00009 0.00097 0.00088 -1.13788 D58 0.96043 -0.00002 0.00012 0.00070 0.00083 0.96126 D59 3.05789 -0.00006 0.00064 -0.00026 0.00037 3.05827 D60 3.07218 0.00004 -0.00076 0.00177 0.00101 3.07319 D61 -1.11181 0.00004 -0.00054 0.00150 0.00096 -1.11085 D62 0.98565 0.00000 -0.00003 0.00054 0.00051 0.98616 D63 2.36058 0.00010 -0.00056 0.00033 -0.00023 2.36035 D64 -0.79048 0.00003 -0.00022 -0.00234 -0.00257 -0.79304 D65 -1.78093 0.00001 -0.00154 0.00115 -0.00039 -1.78132 D66 1.35119 -0.00006 -0.00120 -0.00152 -0.00273 1.34847 D67 0.30035 -0.00006 -0.00076 -0.00006 -0.00082 0.29953 D68 -2.85071 -0.00013 -0.00042 -0.00274 -0.00316 -2.85387 D69 -0.01420 0.00008 -0.00074 0.00438 0.00364 -0.01056 D70 3.13804 0.00008 -0.00088 0.00383 0.00295 3.14099 D71 3.10287 -0.00001 -0.00016 0.00035 0.00019 3.10307 D72 -0.02807 -0.00000 -0.00030 -0.00021 -0.00050 -0.02857 D73 2.88577 -0.00000 -0.00011 -0.00049 -0.00060 2.88517 D74 -0.25640 -0.00000 0.00020 -0.00086 -0.00066 -0.25706 D75 -0.26700 -0.00001 0.00004 0.00009 0.00013 -0.26687 D76 2.87402 -0.00000 0.00035 -0.00027 0.00007 2.87409 D77 3.12946 -0.00000 0.00025 -0.00035 -0.00010 3.12936 D78 -0.03300 -0.00000 0.00016 -0.00022 -0.00006 -0.03306 D79 -0.01157 -0.00001 -0.00005 0.00001 -0.00004 -0.01161 D80 3.10916 -0.00001 -0.00014 0.00014 0.00000 3.10916 D81 -3.13261 0.00000 -0.00028 0.00035 0.00007 -3.13254 D82 0.00245 0.00000 -0.00029 0.00040 0.00010 0.00256 D83 0.00842 0.00000 0.00001 -0.00000 0.00001 0.00843 D84 -3.13970 0.00001 0.00000 0.00004 0.00005 -3.13965 D85 0.00629 0.00000 0.00004 -0.00001 0.00004 0.00632 D86 3.13812 0.00000 0.00000 -0.00001 -0.00000 3.13812 D87 -3.11468 0.00000 0.00013 -0.00013 -0.00000 -3.11468 D88 0.01715 0.00000 0.00009 -0.00013 -0.00004 0.01711 D89 3.14127 -0.00000 0.00001 -0.00014 -0.00013 3.14114 D90 0.00230 0.00000 -0.00001 -0.00000 -0.00001 0.00229 D91 0.00937 -0.00000 0.00005 -0.00014 -0.00009 0.00928 D92 -3.12961 0.00000 0.00003 -0.00000 0.00003 -3.12958 D93 3.13882 0.00000 -0.00004 0.00015 0.00011 3.13892 D94 -0.00089 0.00000 -0.00004 0.00013 0.00009 -0.00080 D95 -0.00540 -0.00000 -0.00003 0.00001 -0.00002 -0.00542 D96 3.13808 -0.00000 -0.00002 -0.00001 -0.00003 3.13805 D97 -0.00004 -0.00000 0.00002 -0.00001 0.00002 -0.00002 D98 -3.13506 -0.00000 0.00003 -0.00005 -0.00002 -3.13507 D99 3.13966 0.00000 0.00002 0.00001 0.00003 3.13969 D100 0.00464 -0.00000 0.00003 -0.00003 -0.00000 0.00463 D101 -3.10691 -0.00003 0.00189 -0.00300 -0.00111 -3.10802 D102 0.02135 0.00004 0.00160 -0.00168 -0.00008 0.02127 D103 -0.00026 -0.00010 -0.00061 -0.00052 -0.00113 -0.00140 D104 3.12799 -0.00003 -0.00090 0.00079 -0.00010 3.12789 D105 -0.02655 0.00010 0.00010 -0.00008 0.00002 -0.02653 D106 3.10452 0.00002 -0.00207 0.00298 0.00092 3.10543 D107 -3.13253 0.00017 0.00266 -0.00264 0.00002 -3.13251 D108 -0.00146 0.00009 0.00049 0.00043 0.00091 -0.00055 D109 -3.14148 0.00004 0.00009 0.00052 0.00061 -3.14087 D110 0.00187 0.00004 0.00032 0.00027 0.00059 0.00246 D111 0.01353 -0.00003 0.00038 -0.00081 -0.00043 0.01310 D112 -3.12631 -0.00002 0.00061 -0.00106 -0.00044 -3.12676 D113 -3.14156 0.00004 0.00036 -0.00013 0.00023 -3.14134 D114 -0.00153 -0.00001 -0.00003 -0.00011 -0.00014 -0.00167 D115 -0.00172 0.00003 0.00012 0.00012 0.00024 -0.00148 D116 3.13831 -0.00001 -0.00026 0.00014 -0.00012 3.13819 D117 0.00001 -0.00005 -0.00026 -0.00023 -0.00048 -0.00048 D118 3.14151 -0.00006 -0.00078 0.00062 -0.00016 3.14136 D119 -3.13999 0.00000 0.00014 -0.00025 -0.00011 -3.14010 D120 0.00151 -0.00002 -0.00039 0.00060 0.00021 0.00173 D121 3.13285 -0.00010 -0.00218 0.00295 0.00077 3.13362 D122 0.00160 -0.00002 -0.00005 -0.00005 -0.00010 0.00150 D123 -0.00865 -0.00008 -0.00167 0.00212 0.00045 -0.00820 D124 -3.13991 0.00000 0.00046 -0.00088 -0.00042 -3.14033 Item Value Threshold Converged? Maximum Force 0.000603 0.000002 NO RMS Force 0.000116 0.000001 NO Maximum Displacement 0.045367 0.000006 NO RMS Displacement 0.008841 0.000004 NO Predicted change in Energy=-1.315540D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.014520 7.918833 6.657522 2 9 0 -2.044496 10.796131 2.841508 3 9 0 2.373810 9.525003 -0.068235 4 8 0 1.081571 8.388864 4.426414 5 7 0 1.122283 11.145726 5.101452 6 7 0 2.128623 10.846450 5.966926 7 7 0 2.776819 12.469208 4.512064 8 7 0 -0.512895 7.354293 6.483657 9 7 0 3.787738 4.325763 12.037001 10 6 0 3.089806 11.668560 5.571937 11 6 0 1.535208 12.105991 4.240333 12 6 0 -0.113379 10.392194 5.122869 13 6 0 -0.066823 9.162261 4.162280 14 6 0 -1.364399 8.292145 4.346955 15 6 0 -1.343798 7.063711 3.417097 16 6 0 -1.496161 7.843426 5.780311 17 6 0 -2.220564 7.245572 8.039268 18 6 0 -0.893469 7.014723 7.771472 19 6 0 2.998745 4.785789 11.316292 20 6 0 0.105113 6.451242 8.695285 21 6 0 -0.137759 6.375365 10.077754 22 6 0 0.804153 5.829252 10.938347 23 6 0 2.023846 5.349697 10.430644 24 6 0 2.280938 5.430096 9.052319 25 6 0 1.330422 5.974949 8.198661 26 6 0 0.046749 9.655128 2.719893 27 6 0 1.172110 9.347990 1.949440 28 6 0 1.278901 9.836879 0.653028 29 6 0 0.300171 10.636151 0.074781 30 6 0 -0.827311 10.951223 0.832703 31 6 0 -0.930933 10.459089 2.125877 32 1 0 4.049033 11.697280 6.069797 33 1 0 0.905264 12.494547 3.452744 34 1 0 0.971905 8.009290 5.317751 35 1 0 -2.226716 8.916088 4.099898 36 1 0 -2.767611 7.038346 8.946875 37 1 0 -1.063199 6.763695 10.489963 38 1 0 0.609208 5.777894 12.003999 39 1 0 3.223084 5.063436 8.659641 40 1 0 1.527433 6.030897 7.134722 41 1 0 1.961076 8.739817 2.370338 42 1 0 0.425742 10.998454 -0.938761 43 1 0 -1.625465 11.570132 0.439120 44 1 0 -0.941476 11.049498 4.853236 45 1 0 -0.250803 10.053081 6.149910 46 1 0 -0.447667 6.470842 3.609965 47 1 0 -2.225932 6.440001 3.584212 48 1 0 -1.333741 7.378009 2.370691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876654 0.000000 3 F 8.766395 5.440937 0.000000 4 O 4.687934 4.251959 4.812750 0.000000 5 N 5.472415 3.906156 5.560461 2.838595 0.000000 6 N 5.958169 5.213990 6.183002 3.083703 1.360636 7 N 7.671278 5.369825 5.459844 4.419322 2.199198 8 N 2.570420 5.239971 7.481466 2.800876 4.354223 9 N 9.387207 12.666400 13.250208 9.041745 10.085553 10 C 7.245809 5.880258 6.076103 4.012684 2.089464 11 C 6.638910 4.060385 5.092005 3.749326 1.354305 12 C 4.109658 3.016121 5.821142 2.434396 1.447456 13 C 4.057247 2.885335 4.897503 1.409510 2.496027 14 C 2.863735 2.999808 5.915070 2.449171 3.859505 15 C 3.744716 3.840995 5.659161 2.942306 5.057811 16 C 1.755163 4.201868 7.211787 2.962303 4.268756 17 C 1.729991 6.297156 9.593523 5.026323 5.917482 18 C 2.560695 6.318896 8.856501 4.120492 5.315773 19 C 8.226752 11.549045 12.347394 8.008003 9.088131 20 C 4.004799 7.600367 9.560035 4.788644 5.999037 21 C 4.728217 8.691494 10.916469 6.121975 7.007683 22 C 6.105250 9.916829 11.716111 7.002417 7.901610 23 C 6.798680 10.188721 11.304076 6.795234 7.925090 24 C 6.322242 9.277817 9.998070 5.620658 7.044165 25 C 5.003230 7.958201 9.057214 4.485394 6.031000 26 C 5.281194 2.385369 3.633979 2.363576 3.008401 27 C 6.460371 3.638606 2.355086 2.657728 3.628982 28 C 7.626684 4.093235 1.347707 4.046496 4.639621 29 C 7.855156 3.630129 2.356923 4.959597 5.118883 30 C 6.921546 2.353910 3.618421 4.808771 4.696911 31 C 5.597324 1.365924 4.075288 3.691676 3.679838 32 H 8.032177 6.954496 6.723139 4.738370 3.131736 33 H 6.824403 3.458224 4.834472 4.223240 2.141181 34 H 4.206513 4.795512 5.768152 0.974980 3.147480 35 H 2.855975 2.269650 6.237704 3.365909 4.146106 36 H 2.465230 7.205508 10.671920 6.088897 6.840257 37 H 4.453044 8.701859 11.441740 6.633841 7.281111 38 H 6.804399 10.778502 12.762974 8.028704 8.759111 39 H 7.146291 9.719149 9.838835 5.793510 7.353117 40 H 4.941797 7.341514 8.050325 3.618527 5.519041 41 H 6.618951 4.527144 2.594900 2.263658 3.735098 42 H 8.889487 4.520336 2.593038 6.002097 6.082025 43 H 7.343703 2.558541 4.520417 5.774688 5.428405 44 H 4.165816 2.308224 6.126670 3.369550 2.080859 45 H 3.528571 3.836011 6.769992 2.741400 2.044139 46 H 4.239459 4.674239 5.551377 2.585337 5.152069 47 H 3.500578 4.422714 6.634398 3.930261 5.971299 48 H 4.636208 3.522840 4.929897 3.328898 5.261635 6 7 8 9 10 6 N 0.000000 7 N 2.273791 0.000000 8 N 4.409057 6.393102 0.000000 9 N 9.061889 11.133837 7.648991 0.000000 10 C 1.325049 1.364671 5.694171 9.808202 0.000000 11 C 2.218042 1.321878 5.639669 11.242503 2.093153 12 C 2.438309 3.611138 3.352640 9.991271 3.477235 13 C 3.303517 4.375449 2.975990 10.013020 4.270009 14 C 4.620605 5.884285 2.483973 10.070427 5.721950 15 C 5.733101 6.884609 3.190396 10.398642 6.745726 16 C 4.710842 6.423758 1.304132 8.912896 5.975463 17 C 6.014678 8.043717 2.312548 7.785039 7.338295 18 C 5.203033 7.337994 1.385139 6.880330 6.508658 19 C 8.130463 10.265558 6.502552 1.163424 8.965403 20 C 5.554853 7.800850 2.467536 5.407999 6.773781 21 C 6.482745 8.752519 3.743869 4.842421 7.664038 22 C 7.186204 9.448679 4.889236 3.517001 8.253490 23 C 7.081670 9.288918 5.102173 2.596177 8.041850 24 C 6.235362 8.391002 4.255122 3.521125 7.189281 25 C 5.417498 7.606475 2.870827 4.846758 6.512474 26 C 4.036913 4.310940 4.446680 11.366865 4.631226 27 C 4.393232 4.345587 5.231940 11.568195 4.710104 28 C 5.475288 4.905616 6.585591 12.894243 5.552486 29 C 6.172912 5.402163 7.246059 13.967062 6.250333 30 C 5.925266 5.369519 6.705971 13.810564 6.190211 31 C 4.925910 4.845811 5.367006 12.574335 5.431803 32 H 2.102967 2.154283 6.312210 9.487626 1.081114 33 H 3.245604 2.150702 6.133500 12.195374 3.153642 34 H 3.131917 4.878290 1.998246 8.163675 4.235608 35 H 5.116744 6.150603 3.325462 10.965507 6.165096 36 H 6.881486 8.938821 3.354252 7.738190 8.193804 37 H 6.878552 9.112294 4.086824 5.645213 8.092722 38 H 8.027773 10.276250 5.849644 3.494685 9.067786 39 H 6.472388 8.499824 4.892900 3.502792 7.292417 40 H 4.991466 7.063367 2.517579 5.661165 6.055292 41 H 4.171501 4.377303 4.995959 10.782622 4.483503 42 H 7.114171 6.115731 8.321853 14.973250 7.066503 43 H 6.721126 6.064430 7.453022 14.706953 6.970601 44 H 3.272161 3.994708 4.061588 10.916984 4.141377 45 H 2.514873 4.205557 2.731947 9.152585 3.755462 46 H 5.598079 6.869606 3.007133 9.672381 6.586298 47 H 6.637490 7.889219 3.489586 10.586967 7.716603 48 H 6.078730 6.884947 4.194144 11.357081 6.944392 11 12 13 14 15 11 C 0.000000 12 C 2.536496 0.000000 13 C 3.352335 1.561292 0.000000 14 C 4.792131 2.564625 1.573185 0.000000 15 C 5.864383 3.937307 2.567075 1.540815 0.000000 16 C 5.452540 2.973303 2.529892 1.507720 2.493181 17 C 7.222286 4.779837 4.831493 3.932113 4.708105 18 C 6.654955 4.362447 4.280365 3.685227 4.377873 19 C 10.285742 8.914907 8.929227 8.938860 9.297520 20 C 7.339480 5.323626 5.284630 4.945338 5.507606 21 C 8.349514 6.378588 6.539468 6.166097 6.803874 22 C 9.208436 7.448630 7.601488 7.363078 7.918761 23 C 9.176396 7.626728 7.628822 7.559728 7.966725 24 C 8.263105 6.767256 6.584339 6.604564 6.896603 25 C 7.300683 5.572890 5.329505 5.240907 5.585715 26 C 3.245609 2.518571 1.528495 2.548803 3.022443 27 C 3.603692 3.579594 2.542855 3.646473 3.701587 28 C 4.252449 4.714478 3.818499 4.797743 4.712652 29 C 4.586673 5.070872 4.360584 5.149431 5.161012 30 C 4.304292 4.384945 3.855492 4.439497 4.696659 31 C 3.642123 3.107222 2.564252 3.133165 3.655995 32 H 3.135809 4.463810 5.196655 6.623321 7.588768 33 H 1.080788 2.871732 3.542955 4.859133 5.878226 34 H 4.273301 2.625653 1.934790 2.545736 3.141510 35 H 4.934297 2.773365 2.174771 1.092672 2.162652 36 H 8.145356 5.737270 5.890468 4.969937 5.710195 37 H 8.622629 6.547814 6.839989 6.337463 7.084785 38 H 10.058669 8.316481 8.567585 8.297404 8.899576 39 H 8.483914 7.213626 6.917377 7.075933 7.234761 40 H 6.729363 5.075503 4.602446 4.609511 4.809512 41 H 3.874193 3.822322 2.738959 3.894382 3.850614 42 H 5.411152 6.115682 5.443790 6.202218 6.130821 43 H 4.972546 5.060775 4.699907 5.107301 5.408837 44 H 2.761484 1.091098 2.191826 2.835169 4.255685 45 H 3.324269 1.090273 2.185882 2.755293 4.195144 46 H 6.007001 4.216353 2.773775 2.168109 1.091669 47 H 6.832285 4.738162 3.522302 2.180471 1.093207 48 H 5.837829 4.260174 2.828149 2.177660 1.092635 16 17 18 19 20 16 C 0.000000 17 C 2.446442 0.000000 18 C 2.239354 1.373385 0.000000 19 C 7.758892 6.635555 5.716924 0.000000 20 C 3.605458 2.543637 1.472449 4.244586 0.000000 21 C 4.740092 3.041506 2.509744 3.728053 1.405690 22 C 5.996139 4.422616 3.783697 2.459246 2.430402 23 C 6.343086 5.227623 4.284185 1.432756 2.811834 24 C 5.549476 4.958402 3.772065 2.460884 2.429903 25 C 4.162835 3.774836 2.491849 3.730552 1.405301 26 C 3.876725 6.264377 5.777040 10.311295 6.780383 27 C 4.904993 7.281236 6.603545 10.577721 7.418629 28 C 6.161482 8.574245 7.959648 11.923782 8.804443 29 C 6.601454 9.015719 8.589446 12.956875 9.584603 30 C 5.880867 8.222384 7.977903 12.749781 9.107110 31 C 4.529466 6.852593 6.613456 11.493146 7.764879 32 H 6.759081 7.937529 7.017860 8.740567 7.068848 33 H 5.728642 7.639290 7.205229 11.209059 8.040275 34 H 2.516510 4.264009 3.238754 7.105035 3.819237 35 H 2.123229 4.278937 4.344329 9.820446 5.712309 36 H 3.505976 1.079793 2.212361 6.628651 2.942879 37 H 4.851196 2.752745 2.735328 4.592855 2.164129 38 H 6.887184 5.087316 4.658549 2.677144 3.413957 39 H 6.187905 5.897447 4.641376 2.680524 3.413066 40 H 3.776482 4.042415 2.689634 4.604408 2.152914 41 H 4.938008 7.201087 6.347962 9.835709 6.977616 42 H 7.667714 10.084248 9.668432 13.978693 10.658085 43 H 6.514090 8.764600 8.663195 13.628040 9.867228 44 H 3.383200 5.124131 4.979741 9.824993 6.082816 45 H 2.563219 3.915576 3.503441 8.061974 4.424800 46 H 2.773757 4.833435 4.220508 8.608405 5.115314 47 H 2.706477 4.527306 4.431581 9.477274 5.617558 48 H 3.445069 5.739056 5.430861 10.271992 6.552075 21 22 23 24 25 21 C 0.000000 22 C 1.387825 0.000000 23 C 2.418484 1.405485 0.000000 24 C 2.791979 2.428440 1.404400 0.000000 25 C 2.418032 2.793576 2.419406 1.388913 0.000000 26 C 8.057853 9.096921 9.049936 7.933607 6.723722 27 C 8.753384 9.660091 9.415021 8.187203 7.103185 28 C 10.139747 11.048722 10.783855 9.537920 8.476659 29 C 10.881432 11.890221 11.754215 10.565162 9.422614 30 C 10.338517 11.446411 11.472867 10.378158 9.147484 31 C 8.974311 10.104728 10.188511 9.142346 7.880352 32 H 7.868654 8.286482 7.963051 7.162345 6.683410 33 H 9.078714 10.023505 10.049438 9.118893 8.075249 34 H 5.153512 6.030904 5.858472 4.723643 3.544957 35 H 6.823033 8.091917 8.418122 7.549674 6.172795 36 H 2.938461 4.264430 5.292558 5.299570 4.299362 37 H 1.084969 2.135705 3.395992 3.876669 3.406113 38 H 2.150664 1.084553 2.158703 3.409994 3.878089 39 H 3.876528 3.410309 2.157909 1.084562 2.150704 40 H 3.398964 3.877030 3.401994 2.146138 1.083471 41 H 8.330666 9.122535 8.744449 7.463608 6.481633 42 H 11.960522 12.958763 12.795537 11.587495 10.466448 43 H 11.049983 12.210426 12.322412 11.275958 10.012683 44 H 7.056137 8.205289 8.508135 7.719711 6.488793 45 H 5.382038 6.471692 6.754298 6.017116 4.829991 46 H 6.475914 7.462163 7.340778 6.176380 4.946074 47 H 6.821344 7.977326 8.131606 7.157652 5.844405 48 H 7.863491 8.965153 8.963832 7.842476 6.559846 26 27 28 29 30 26 C 0.000000 27 C 1.397987 0.000000 28 C 2.413123 1.389641 0.000000 29 C 2.832534 2.435978 1.389647 0.000000 30 C 2.450578 2.795558 2.389597 1.394608 0.000000 31 C 1.398238 2.385049 2.727599 2.398743 1.387528 32 H 5.604508 5.547358 6.362084 7.149838 7.194615 33 H 3.055555 3.497420 3.878300 3.902616 3.499754 34 H 3.211474 3.630113 5.019360 5.902573 5.657545 35 H 2.760297 4.045124 5.001812 5.054240 4.095690 36 H 7.317341 8.355833 9.643337 10.053335 9.214942 37 H 8.364590 9.198681 10.568595 11.195121 10.528709 38 H 10.076901 10.684409 12.073459 12.884271 12.394547 39 H 8.151892 8.221356 9.522156 10.644172 10.598712 40 H 5.900694 6.165753 7.520614 8.518058 8.334860 41 H 2.150496 1.081433 2.148968 3.409439 3.876821 42 H 3.915853 3.409223 2.147307 1.083650 2.170358 43 H 3.415474 3.878841 3.388992 2.170976 1.083977 44 H 2.733497 3.974217 4.903291 4.954410 4.023354 45 H 3.465821 4.490632 5.709855 6.127866 5.423257 46 H 3.343105 3.695809 4.801533 5.514217 5.284991 47 H 4.031026 4.761888 5.693371 6.025362 5.466084 48 H 2.685698 3.215210 3.977727 4.307710 3.922976 31 32 33 34 35 31 C 0.000000 32 H 6.472069 0.000000 33 H 3.045535 4.167480 0.000000 34 H 4.450884 4.861642 4.858007 0.000000 35 H 2.820756 7.141468 4.799321 3.540710 0.000000 36 H 7.848622 8.743562 8.570042 5.300684 5.226057 37 H 9.145019 8.367380 9.286548 5.696045 6.842478 38 H 11.039154 9.060148 10.877732 7.058087 8.964684 39 H 9.437107 7.169196 9.365121 4.991401 8.082977 40 H 7.123270 6.292887 7.464773 2.742997 5.623889 41 H 3.373333 5.176113 4.047758 3.193646 4.534320 42 H 3.394626 7.920636 4.664070 6.955382 6.062991 43 H 2.135870 7.995037 4.042408 6.574722 4.561441 44 H 2.790552 5.177338 2.731299 3.622108 2.602076 45 H 4.101251 4.604172 3.817323 2.522813 3.065867 46 H 4.282776 7.320297 6.175773 2.701581 3.063377 47 H 4.467307 8.555250 6.817566 3.961564 2.529217 48 H 3.116929 7.830310 5.688845 3.794692 2.480574 36 37 38 39 40 36 H 0.000000 37 H 2.315508 0.000000 38 H 4.726273 2.461921 0.000000 39 H 6.314365 4.961168 4.304362 0.000000 40 H 4.769304 4.301862 4.961553 2.477214 0.000000 41 H 8.276855 8.887048 10.168971 7.393495 5.497786 42 H 11.117812 12.278675 13.957183 11.626645 9.543138 43 H 9.706877 11.155152 13.125937 11.550865 9.244186 44 H 6.015147 7.082063 9.018196 8.225887 6.040451 45 H 4.821407 5.506007 7.299809 6.577476 4.506656 46 H 5.846949 6.913684 8.488639 6.399566 4.064295 47 H 5.423061 7.010430 8.908941 7.572759 5.182783 48 H 6.739254 8.146972 9.956709 8.103875 5.718131 41 42 43 44 45 41 H 0.000000 42 H 4.290551 0.000000 43 H 4.960198 2.536301 0.000000 44 H 4.463655 5.951396 4.497034 0.000000 45 H 4.571896 7.183362 6.066651 1.775173 0.000000 46 H 3.533690 6.477114 6.119168 4.770080 4.395738 47 H 4.928862 6.947528 6.047347 4.950527 4.851627 48 H 3.565157 5.211130 4.624929 4.449352 4.755130 46 47 48 46 H 0.000000 47 H 1.778719 0.000000 48 H 1.773098 1.774400 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319811 0.0726956 0.0650182 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9754893506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9168624641 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.003199 0.000394 -0.000551 Rot= 1.000000 -0.000023 -0.000037 0.000076 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48179974 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000090278 0.000177654 0.000084634 2 9 0.000013186 0.000026766 -0.000085208 3 9 0.000005650 -0.000000027 0.000014939 4 8 0.000026336 0.000245114 -0.000252584 5 7 -0.000171079 -0.000044006 -0.000163393 6 7 0.000086359 0.000073860 0.000059582 7 7 -0.000023078 -0.000094208 -0.000015236 8 7 0.000011571 0.000044228 0.000067340 9 7 0.000000973 0.000004800 -0.000004939 10 6 0.000022329 -0.000011084 0.000063524 11 6 0.000000458 -0.000030487 0.000011163 12 6 -0.000006481 -0.000140111 -0.000030063 13 6 0.000070406 0.000095550 0.000042483 14 6 -0.000044031 0.000037811 -0.000023559 15 6 0.000073021 0.000132228 0.000053556 16 6 0.000007678 -0.000188337 -0.000079068 17 6 -0.000019663 -0.000198271 -0.000064555 18 6 0.000032774 0.000132923 0.000005739 19 6 -0.000014862 -0.000001057 -0.000004916 20 6 0.000001498 -0.000011188 0.000026767 21 6 0.000018072 -0.000005410 0.000009873 22 6 -0.000020338 0.000011018 -0.000021925 23 6 0.000021724 -0.000007519 0.000005531 24 6 -0.000022781 0.000010308 -0.000007212 25 6 -0.000023331 0.000004064 0.000024244 26 6 0.000091511 -0.000111369 0.000136297 27 6 -0.000011678 0.000002602 0.000000861 28 6 0.000006130 -0.000027574 0.000030708 29 6 -0.000013031 0.000003714 0.000019652 30 6 -0.000009849 -0.000018677 0.000011647 31 6 -0.000075297 -0.000007863 -0.000019273 32 1 0.000014409 -0.000006218 -0.000003130 33 1 0.000016027 0.000042361 0.000007606 34 1 -0.000115238 -0.000053999 0.000061376 35 1 -0.000017503 -0.000037364 -0.000028633 36 1 -0.000019280 -0.000009275 -0.000022155 37 1 0.000006343 0.000000699 0.000012229 38 1 -0.000010026 0.000006417 -0.000000771 39 1 -0.000000570 -0.000001226 -0.000007298 40 1 0.000009494 0.000008625 -0.000016446 41 1 0.000011913 -0.000016505 0.000024639 42 1 -0.000018472 0.000010423 0.000005880 43 1 0.000011770 0.000004759 -0.000009463 44 1 -0.000021097 -0.000032577 0.000074460 45 1 0.000051911 0.000009699 0.000002186 46 1 -0.000006588 -0.000016143 0.000005845 47 1 -0.000028790 -0.000018902 0.000012891 48 1 -0.000008756 0.000003778 -0.000015824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252584 RMS 0.000061262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236242 RMS 0.000050766 Search for a local minimum. Step number 7 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.26D-05 DEPred=-1.32D-05 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 3.53D-02 DXNew= 5.1368D-01 1.0581D-01 Trust test= 9.60D-01 RLast= 3.53D-02 DXMaxT set to 3.05D-01 ITU= 1 0 1 0 0 0 0 Eigenvalues --- 0.00229 0.00265 0.00439 0.00637 0.00950 Eigenvalues --- 0.01024 0.01111 0.01278 0.01350 0.01550 Eigenvalues --- 0.01652 0.01652 0.01738 0.01754 0.01980 Eigenvalues --- 0.02017 0.02022 0.02085 0.02092 0.02102 Eigenvalues --- 0.02116 0.02129 0.02130 0.02151 0.02160 Eigenvalues --- 0.02168 0.02171 0.02188 0.02199 0.02206 Eigenvalues --- 0.02218 0.02227 0.02288 0.02377 0.02433 Eigenvalues --- 0.02469 0.02699 0.03134 0.04431 0.04624 Eigenvalues --- 0.05070 0.05458 0.05520 0.05585 0.05808 Eigenvalues --- 0.06285 0.06999 0.08040 0.09495 0.12869 Eigenvalues --- 0.15553 0.15981 0.15995 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16012 0.16015 0.16449 0.17363 Eigenvalues --- 0.18509 0.19061 0.21250 0.22000 0.22385 Eigenvalues --- 0.22966 0.23035 0.23471 0.23664 0.23878 Eigenvalues --- 0.23973 0.24245 0.24518 0.24716 0.24935 Eigenvalues --- 0.24998 0.25000 0.25003 0.25045 0.25159 Eigenvalues --- 0.25812 0.27404 0.27647 0.28649 0.29241 Eigenvalues --- 0.30624 0.31359 0.32017 0.34211 0.34395 Eigenvalues --- 0.34480 0.34501 0.34732 0.34979 0.35310 Eigenvalues --- 0.35332 0.35379 0.35385 0.35425 0.35465 Eigenvalues --- 0.35531 0.35688 0.35783 0.35828 0.35960 Eigenvalues --- 0.37855 0.39355 0.40569 0.41146 0.41850 Eigenvalues --- 0.42428 0.43200 0.44741 0.44770 0.45339 Eigenvalues --- 0.45979 0.46075 0.46318 0.46407 0.47149 Eigenvalues --- 0.47354 0.47550 0.47915 0.49512 0.50464 Eigenvalues --- 0.51457 0.51858 0.52849 0.55451 0.57444 Eigenvalues --- 0.60846 0.63488 1.25506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-5.94102321D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25146 -0.00430 -0.08655 -0.10929 -0.01630 RFO-DIIS coefs: 0.02046 -0.05548 Iteration 1 RMS(Cart)= 0.00273280 RMS(Int)= 0.00000595 Iteration 2 RMS(Cart)= 0.00000669 RMS(Int)= 0.00000423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31678 -0.00003 -0.00020 -0.00001 -0.00020 3.31657 R2 3.26921 -0.00004 0.00001 -0.00017 -0.00017 3.26904 R3 2.58122 -0.00005 -0.00001 -0.00009 -0.00009 2.58113 R4 2.54680 -0.00000 -0.00002 0.00001 -0.00001 2.54679 R5 2.66359 -0.00021 0.00020 -0.00040 -0.00020 2.66339 R6 1.84244 0.00009 -0.00013 0.00043 0.00030 1.84275 R7 2.57123 0.00013 -0.00015 0.00023 0.00009 2.57132 R8 2.55927 -0.00002 0.00012 -0.00002 0.00011 2.55937 R9 2.73530 -0.00008 -0.00025 -0.00003 -0.00028 2.73501 R10 2.50398 -0.00006 -0.00000 -0.00013 -0.00013 2.50385 R11 2.57885 -0.00001 0.00006 -0.00010 -0.00004 2.57881 R12 2.49799 0.00001 -0.00006 -0.00003 -0.00008 2.49791 R13 2.46445 0.00002 0.00004 0.00011 0.00015 2.46460 R14 2.61753 -0.00001 -0.00011 0.00007 -0.00003 2.61750 R15 2.19855 -0.00000 0.00000 0.00001 0.00001 2.19856 R16 2.04301 0.00001 -0.00001 0.00006 0.00005 2.04306 R17 2.04239 0.00000 0.00001 0.00005 0.00006 2.04245 R18 2.95042 -0.00018 -0.00017 -0.00016 -0.00033 2.95009 R19 2.06188 -0.00002 0.00003 0.00001 0.00004 2.06192 R20 2.06032 -0.00001 0.00009 0.00000 0.00009 2.06041 R21 2.97289 -0.00007 -0.00060 0.00057 -0.00003 2.97286 R22 2.88844 -0.00017 -0.00014 -0.00030 -0.00044 2.88800 R23 2.91172 -0.00012 -0.00009 -0.00013 -0.00022 2.91150 R24 2.84918 0.00001 -0.00046 0.00052 0.00006 2.84923 R25 2.06485 -0.00000 0.00013 0.00002 0.00015 2.06500 R26 2.06296 0.00000 -0.00001 0.00008 0.00006 2.06302 R27 2.06586 0.00004 -0.00007 0.00018 0.00011 2.06597 R28 2.06478 0.00002 -0.00001 0.00010 0.00009 2.06487 R29 2.59532 -0.00003 0.00010 -0.00012 -0.00002 2.59530 R30 2.04051 -0.00001 0.00000 0.00002 0.00002 2.04054 R31 2.78253 -0.00002 -0.00001 0.00008 0.00007 2.78260 R32 2.70752 -0.00002 0.00002 -0.00001 0.00002 2.70753 R33 2.65637 -0.00000 -0.00001 0.00001 -0.00001 2.65636 R34 2.65563 -0.00004 0.00001 -0.00006 -0.00005 2.65558 R35 2.62261 -0.00004 0.00003 -0.00004 -0.00001 2.62260 R36 2.05029 -0.00000 -0.00000 0.00005 0.00004 2.05034 R37 2.65598 0.00001 -0.00002 0.00002 0.00000 2.65599 R38 2.04951 0.00000 -0.00000 0.00004 0.00004 2.04954 R39 2.65393 -0.00000 0.00002 -0.00000 0.00002 2.65395 R40 2.62466 -0.00003 -0.00000 -0.00003 -0.00003 2.62464 R41 2.04953 0.00000 -0.00000 0.00004 0.00004 2.04957 R42 2.04746 0.00002 0.00000 0.00006 0.00007 2.04753 R43 2.64181 -0.00004 0.00003 0.00001 0.00004 2.64185 R44 2.64229 0.00010 -0.00024 0.00029 0.00005 2.64234 R45 2.62604 -0.00005 0.00006 -0.00008 -0.00002 2.62602 R46 2.04361 0.00003 -0.00002 0.00013 0.00011 2.04373 R47 2.62605 0.00001 0.00004 0.00000 0.00004 2.62609 R48 2.63543 -0.00003 0.00005 -0.00005 0.00000 2.63543 R49 2.04780 -0.00000 0.00000 0.00005 0.00005 2.04785 R50 2.62205 -0.00002 -0.00000 0.00001 0.00001 2.62206 R51 2.04842 -0.00000 -0.00001 0.00005 0.00005 2.04846 A1 1.55624 0.00002 -0.00018 0.00024 0.00006 1.55630 A2 1.86846 -0.00015 0.00060 -0.00097 -0.00037 1.86810 A3 1.91229 -0.00004 0.00020 -0.00022 -0.00004 1.91225 A4 2.10304 -0.00007 -0.00013 -0.00028 -0.00045 2.10259 A5 2.26375 0.00012 -0.00036 0.00060 0.00020 2.26396 A6 1.78281 0.00005 -0.00010 0.00022 0.00013 1.78294 A7 1.78633 0.00007 0.00010 0.00016 0.00026 1.78659 A8 1.96733 -0.00000 -0.00035 0.00020 -0.00015 1.96717 A9 2.01435 -0.00006 -0.00000 -0.00017 -0.00018 2.01418 A10 2.12095 0.00003 -0.00001 0.00011 0.00010 2.12105 A11 2.14785 0.00003 0.00001 0.00006 0.00008 2.14793 A12 1.92891 -0.00002 -0.00022 0.00004 -0.00017 1.92874 A13 2.14188 0.00005 -0.00008 0.00033 0.00024 2.14213 A14 2.21240 -0.00003 0.00030 -0.00037 -0.00008 2.21232 A15 1.95578 -0.00022 -0.00064 -0.00013 -0.00077 1.95501 A16 1.90777 0.00011 0.00003 0.00035 0.00037 1.90814 A17 1.85820 0.00002 0.00044 -0.00072 -0.00028 1.85792 A18 1.92320 0.00006 -0.00005 0.00043 0.00038 1.92359 A19 1.91591 0.00008 0.00005 0.00022 0.00027 1.91618 A20 1.90128 -0.00004 0.00023 -0.00020 0.00003 1.90131 A21 1.91904 -0.00003 0.00016 -0.00011 0.00005 1.91909 A22 1.92467 0.00007 -0.00020 0.00037 0.00017 1.92484 A23 1.86840 -0.00014 0.00114 -0.00215 -0.00102 1.86738 A24 1.91653 -0.00006 -0.00054 0.00035 -0.00020 1.91634 A25 1.90582 0.00015 -0.00056 0.00104 0.00048 1.90630 A26 1.92880 0.00001 0.00004 0.00047 0.00051 1.92931 A27 1.93809 -0.00002 -0.00031 0.00008 -0.00023 1.93785 A28 1.92654 -0.00003 -0.00158 0.00121 -0.00037 1.92617 A29 1.88447 0.00004 0.00042 0.00004 0.00047 1.88493 A30 1.91517 0.00002 0.00026 -0.00025 0.00001 1.91518 A31 1.90642 -0.00002 0.00059 -0.00075 -0.00016 1.90626 A32 1.89223 0.00001 0.00068 -0.00036 0.00032 1.89255 A33 1.91488 0.00001 -0.00009 0.00037 0.00029 1.91517 A34 1.93031 -0.00002 -0.00009 -0.00019 -0.00028 1.93004 A35 1.92702 0.00000 -0.00011 0.00015 0.00004 1.92706 A36 1.90237 -0.00001 0.00013 -0.00022 -0.00008 1.90229 A37 1.89427 0.00000 0.00004 0.00009 0.00012 1.89439 A38 1.89435 0.00000 0.00013 -0.00021 -0.00008 1.89427 A39 1.98101 -0.00002 0.00039 -0.00034 0.00004 1.98105 A40 2.13880 -0.00003 0.00057 -0.00051 0.00005 2.13886 A41 2.16332 0.00005 -0.00093 0.00086 -0.00007 2.16325 A42 1.93173 -0.00001 0.00002 -0.00007 -0.00006 1.93167 A43 2.11008 -0.00002 0.00003 -0.00012 -0.00008 2.10999 A44 2.24105 0.00003 -0.00006 0.00025 0.00019 2.24124 A45 1.98841 0.00001 0.00013 -0.00005 0.00009 1.98849 A46 2.08380 -0.00000 -0.00017 0.00016 -0.00001 2.08379 A47 2.21094 -0.00001 0.00004 -0.00013 -0.00009 2.21085 A48 2.11825 0.00004 0.00004 0.00008 0.00011 2.11836 A49 2.09359 -0.00005 -0.00008 -0.00003 -0.00011 2.09348 A50 2.07135 0.00001 0.00004 -0.00004 -0.00000 2.07134 A51 2.11045 -0.00001 -0.00001 0.00002 0.00001 2.11045 A52 2.09637 0.00002 -0.00003 0.00005 0.00002 2.09639 A53 2.07619 -0.00001 0.00004 -0.00007 -0.00003 2.07616 A54 2.09352 0.00000 -0.00003 0.00004 0.00001 2.09353 A55 2.10126 -0.00001 0.00005 -0.00008 -0.00003 2.10123 A56 2.08836 0.00001 -0.00002 0.00004 0.00002 2.08838 A57 2.09612 0.00001 -0.00002 0.00005 0.00003 2.09615 A58 2.09976 -0.00000 -0.00002 0.00003 0.00001 2.09976 A59 2.08731 -0.00001 0.00004 -0.00008 -0.00004 2.08727 A60 2.09484 0.00000 -0.00001 0.00004 0.00003 2.09487 A61 2.08864 0.00001 -0.00003 0.00001 -0.00001 2.08863 A62 2.09970 -0.00001 0.00004 -0.00005 -0.00001 2.09968 A63 2.10884 -0.00000 -0.00003 0.00003 0.00000 2.10884 A64 2.08067 0.00000 -0.00009 0.00004 -0.00005 2.08062 A65 2.09366 -0.00000 0.00012 -0.00007 0.00005 2.09371 A66 2.10486 -0.00024 0.00071 -0.00110 -0.00040 2.10447 A67 2.13453 0.00023 -0.00086 0.00122 0.00035 2.13488 A68 2.04323 0.00000 0.00016 -0.00008 0.00007 2.04330 A69 2.09291 0.00002 -0.00015 0.00016 0.00001 2.09292 A70 2.09018 -0.00002 0.00015 -0.00021 -0.00006 2.09012 A71 2.10004 0.00001 -0.00001 0.00005 0.00004 2.10008 A72 2.07179 -0.00001 0.00001 -0.00001 0.00000 2.07179 A73 2.07441 0.00002 -0.00002 0.00010 0.00008 2.07449 A74 2.13698 -0.00001 0.00001 -0.00008 -0.00008 2.13691 A75 2.06371 0.00002 0.00004 0.00003 0.00006 2.06378 A76 2.09425 0.00001 -0.00014 0.00016 0.00002 2.09427 A77 2.12522 -0.00003 0.00010 -0.00019 -0.00008 2.12514 A78 2.07917 0.00001 -0.00008 0.00011 0.00003 2.07920 A79 2.12580 -0.00002 0.00013 -0.00020 -0.00006 2.12574 A80 2.07821 0.00001 -0.00005 0.00008 0.00003 2.07825 A81 2.08213 0.00012 -0.00042 0.00053 0.00011 2.08223 A82 2.05066 -0.00008 0.00040 -0.00040 0.00000 2.05066 A83 2.15036 -0.00004 0.00003 -0.00013 -0.00010 2.15026 A84 3.13949 0.00001 -0.00004 0.00040 0.00036 3.13984 A85 3.14459 -0.00001 0.00003 -0.00028 -0.00025 3.14434 D1 0.00188 -0.00011 -0.00017 -0.00315 -0.00332 -0.00144 D2 3.13279 -0.00006 0.00214 -0.00282 -0.00068 3.13211 D3 0.00493 0.00012 -0.00012 0.00365 0.00353 0.00846 D4 -3.11112 0.00004 0.00025 0.00127 0.00151 -3.10961 D5 1.15956 -0.00000 -0.00068 0.00251 0.00182 1.16139 D6 -0.95628 0.00005 0.00002 0.00190 0.00193 -0.95435 D7 -3.05534 0.00008 -0.00061 0.00244 0.00183 -3.05351 D8 0.01094 -0.00002 0.00148 -0.00170 -0.00022 0.01072 D9 3.06447 -0.00002 -0.00261 -0.00062 -0.00325 3.06122 D10 -0.01341 0.00004 -0.00154 0.00194 0.00039 -0.01301 D11 3.12788 0.00001 -0.00017 0.00135 0.00118 3.12906 D12 -3.05635 0.00005 0.00305 0.00079 0.00383 -3.05251 D13 0.08494 0.00003 0.00442 0.00020 0.00462 0.08956 D14 -1.57762 -0.00001 -0.00150 -0.00180 -0.00331 -1.58093 D15 2.56841 -0.00002 -0.00102 -0.00251 -0.00353 2.56487 D16 0.51725 -0.00003 -0.00154 -0.00207 -0.00361 0.51364 D17 1.45606 -0.00002 -0.00651 -0.00054 -0.00705 1.44901 D18 -0.68110 -0.00003 -0.00603 -0.00125 -0.00727 -0.68837 D19 -2.73226 -0.00004 -0.00654 -0.00081 -0.00735 -2.73961 D20 -0.00541 0.00000 -0.00101 0.00100 -0.00002 -0.00542 D21 3.12848 0.00002 -0.00066 0.00088 0.00022 3.12870 D22 -0.00226 0.00002 0.00013 0.00011 0.00024 -0.00202 D23 -3.13601 -0.00000 -0.00022 0.00022 -0.00000 -3.13601 D24 0.00928 -0.00003 0.00085 -0.00121 -0.00037 0.00891 D25 -3.13200 -0.00001 -0.00060 -0.00060 -0.00119 -3.13319 D26 -0.00818 0.00007 0.00041 0.00175 0.00216 -0.00602 D27 -3.13892 0.00002 -0.00196 0.00142 -0.00053 -3.13945 D28 0.01225 0.00002 -0.00051 0.00117 0.00066 0.01291 D29 -3.13851 -0.00001 -0.00026 -0.00055 -0.00081 -3.13931 D30 0.90915 -0.00007 0.00127 -0.00086 0.00040 0.90955 D31 3.02986 -0.00004 0.00077 -0.00025 0.00052 3.03038 D32 -1.13594 0.00002 0.00013 0.00120 0.00133 -1.13461 D33 3.03751 -0.00004 0.00081 -0.00020 0.00061 3.03812 D34 -1.12497 -0.00001 0.00032 0.00041 0.00073 -1.12424 D35 0.99242 0.00006 -0.00032 0.00186 0.00154 0.99396 D36 -1.15172 -0.00001 0.00110 -0.00003 0.00107 -1.15065 D37 0.96899 0.00003 0.00060 0.00058 0.00118 0.97018 D38 3.08638 0.00009 -0.00004 0.00203 0.00199 3.08837 D39 -1.01798 0.00002 -0.00058 0.00035 -0.00023 -1.01821 D40 1.11006 0.00002 -0.00155 0.00091 -0.00063 1.10943 D41 -3.10754 0.00004 -0.00138 0.00119 -0.00018 -3.10772 D42 -3.13532 0.00006 -0.00029 0.00002 -0.00027 -3.13559 D43 -1.00727 0.00005 -0.00126 0.00059 -0.00068 -1.00795 D44 1.05831 0.00007 -0.00109 0.00086 -0.00023 1.05808 D45 1.04434 -0.00009 0.00073 -0.00179 -0.00107 1.04327 D46 -3.11080 -0.00010 -0.00024 -0.00123 -0.00147 -3.11227 D47 -1.04522 -0.00008 -0.00007 -0.00095 -0.00102 -1.04624 D48 -0.03517 0.00000 -0.00080 0.00043 -0.00037 -0.03554 D49 -3.13992 -0.00001 -0.00051 -0.00068 -0.00119 -3.14112 D50 2.04168 -0.00003 -0.00027 -0.00036 -0.00063 2.04105 D51 -1.06307 -0.00005 0.00002 -0.00147 -0.00146 -1.06453 D52 -2.13159 -0.00001 -0.00128 0.00103 -0.00024 -2.13183 D53 1.04684 -0.00002 -0.00099 -0.00008 -0.00107 1.04578 D54 0.99678 -0.00001 -0.00036 0.00080 0.00044 0.99721 D55 3.09592 -0.00002 -0.00031 0.00065 0.00034 3.09626 D56 -1.09026 -0.00002 -0.00028 0.00036 0.00008 -1.09018 D57 -1.13788 0.00003 0.00166 -0.00061 0.00106 -1.13683 D58 0.96126 0.00002 0.00172 -0.00076 0.00096 0.96222 D59 3.05827 0.00001 0.00175 -0.00105 0.00070 3.05897 D60 3.07319 0.00001 0.00034 0.00043 0.00076 3.07395 D61 -1.11085 0.00000 0.00040 0.00027 0.00067 -1.11019 D62 0.98616 -0.00001 0.00043 -0.00001 0.00041 0.98657 D63 2.36035 -0.00000 -0.00049 -0.00152 -0.00201 2.35835 D64 -0.79304 0.00005 0.00208 -0.00117 0.00091 -0.79213 D65 -1.78132 -0.00003 -0.00176 -0.00079 -0.00255 -1.78387 D66 1.34847 0.00002 0.00081 -0.00043 0.00038 1.34884 D67 0.29953 -0.00004 -0.00050 -0.00205 -0.00255 0.29698 D68 -2.85387 0.00001 0.00207 -0.00169 0.00038 -2.85349 D69 -0.01056 -0.00010 0.00037 -0.00352 -0.00316 -0.01372 D70 3.14099 -0.00007 0.00010 -0.00166 -0.00157 3.13942 D71 3.10307 -0.00002 -0.00003 -0.00092 -0.00096 3.10211 D72 -0.02857 0.00002 -0.00030 0.00094 0.00064 -0.02793 D73 2.88517 0.00001 -0.00016 0.00063 0.00047 2.88564 D74 -0.25706 0.00002 -0.00014 0.00056 0.00043 -0.25663 D75 -0.26687 -0.00002 0.00013 -0.00133 -0.00120 -0.26807 D76 2.87409 -0.00002 0.00015 -0.00139 -0.00124 2.87285 D77 3.12936 -0.00000 0.00004 -0.00017 -0.00013 3.12923 D78 -0.03306 -0.00000 0.00005 -0.00018 -0.00013 -0.03318 D79 -0.01161 -0.00000 0.00002 -0.00010 -0.00009 -0.01170 D80 3.10916 -0.00000 0.00003 -0.00011 -0.00009 3.10907 D81 -3.13254 0.00000 -0.00005 0.00022 0.00017 -3.13237 D82 0.00256 0.00000 -0.00005 0.00023 0.00017 0.00273 D83 0.00843 0.00001 -0.00003 0.00016 0.00013 0.00856 D84 -3.13965 0.00001 -0.00003 0.00017 0.00013 -3.13952 D85 0.00632 -0.00000 0.00001 -0.00002 -0.00001 0.00631 D86 3.13812 -0.00000 0.00001 -0.00001 -0.00001 3.13811 D87 -3.11468 0.00000 0.00000 -0.00001 -0.00001 -3.11469 D88 0.01711 0.00000 -0.00000 -0.00000 -0.00001 0.01710 D89 3.14114 0.00000 -0.00006 0.00005 -0.00001 3.14113 D90 0.00229 0.00000 -0.00003 0.00009 0.00006 0.00235 D91 0.00928 0.00000 -0.00005 0.00004 -0.00002 0.00926 D92 -3.12958 0.00000 -0.00002 0.00009 0.00006 -3.12952 D93 3.13892 0.00000 0.00005 0.00001 0.00006 3.13898 D94 -0.00080 0.00000 0.00003 0.00001 0.00004 -0.00076 D95 -0.00542 -0.00000 0.00002 -0.00004 -0.00002 -0.00544 D96 3.13805 -0.00000 -0.00000 -0.00003 -0.00004 3.13801 D97 -0.00002 -0.00000 0.00001 -0.00009 -0.00008 -0.00010 D98 -3.13507 -0.00000 0.00002 -0.00010 -0.00008 -3.13515 D99 3.13969 -0.00000 0.00003 -0.00009 -0.00006 3.13963 D100 0.00463 -0.00000 0.00004 -0.00010 -0.00006 0.00457 D101 -3.10802 -0.00001 0.00027 -0.00092 -0.00065 -3.10867 D102 0.02127 -0.00001 0.00022 -0.00073 -0.00050 0.02076 D103 -0.00140 0.00001 -0.00002 0.00016 0.00014 -0.00126 D104 3.12789 0.00001 -0.00007 0.00036 0.00028 3.12817 D105 -0.02653 0.00001 -0.00090 0.00107 0.00017 -0.02635 D106 3.10543 0.00000 -0.00039 0.00095 0.00056 3.10600 D107 -3.13251 -0.00001 -0.00063 0.00002 -0.00061 -3.13312 D108 -0.00055 -0.00001 -0.00012 -0.00010 -0.00022 -0.00077 D109 -3.14087 -0.00001 0.00012 -0.00019 -0.00007 -3.14094 D110 0.00246 -0.00001 0.00014 -0.00011 0.00003 0.00249 D111 0.01310 -0.00001 0.00017 -0.00038 -0.00021 0.01289 D112 -3.12676 -0.00000 0.00019 -0.00031 -0.00011 -3.12687 D113 -3.14134 0.00000 -0.00010 0.00007 -0.00003 -3.14137 D114 -0.00167 0.00000 -0.00007 0.00003 -0.00004 -0.00171 D115 -0.00148 -0.00000 -0.00012 -0.00001 -0.00013 -0.00161 D116 3.13819 -0.00000 -0.00009 -0.00005 -0.00014 3.13804 D117 -0.00048 0.00001 -0.00002 0.00007 0.00005 -0.00042 D118 3.14136 -0.00000 0.00023 -0.00011 0.00012 3.14148 D119 -3.14010 0.00000 -0.00005 0.00011 0.00006 -3.14004 D120 0.00173 -0.00000 0.00020 -0.00007 0.00013 0.00186 D121 3.13362 -0.00000 0.00064 -0.00013 0.00051 3.13413 D122 0.00150 -0.00000 0.00015 -0.00002 0.00013 0.00163 D123 -0.00820 0.00000 0.00039 0.00005 0.00044 -0.00776 D124 -3.14033 0.00000 -0.00010 0.00016 0.00006 -3.14027 Item Value Threshold Converged? Maximum Force 0.000236 0.000002 NO RMS Force 0.000051 0.000001 NO Maximum Displacement 0.011284 0.000006 NO RMS Displacement 0.002733 0.000004 NO Predicted change in Energy=-2.905245D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.014506 7.921361 6.659555 2 9 0 -2.045952 10.795352 2.838505 3 9 0 2.377809 9.524715 -0.063308 4 8 0 1.079883 8.390663 4.427721 5 7 0 1.119613 11.146743 5.102223 6 7 0 2.124548 10.849582 5.970129 7 7 0 2.777734 12.463236 4.507713 8 7 0 -0.513320 7.355451 6.483817 9 7 0 3.790117 4.324959 12.033745 10 6 0 3.088009 11.667355 5.571934 11 6 0 1.535460 12.101886 4.236734 12 6 0 -0.115891 10.393258 5.124211 13 6 0 -0.068594 9.163702 4.163460 14 6 0 -1.366092 8.293383 4.347598 15 6 0 -1.344884 7.065491 3.417231 16 6 0 -1.497266 7.843911 5.780803 17 6 0 -2.220725 7.244710 8.039635 18 6 0 -0.893369 7.015605 7.771694 19 6 0 3.000434 4.785172 11.313907 20 6 0 0.105611 6.451850 8.694968 21 6 0 -0.136754 6.375083 10.077474 22 6 0 0.805531 5.828572 10.937394 23 6 0 2.025112 5.349486 10.428971 24 6 0 2.281695 5.430851 9.050600 25 6 0 1.330829 5.976142 8.197636 26 6 0 0.046594 9.656153 2.721304 27 6 0 1.173255 9.348914 1.952755 28 6 0 1.281647 9.836601 0.656035 29 6 0 0.303246 10.634792 0.075687 30 6 0 -0.825564 10.949850 0.831641 31 6 0 -0.930847 10.458849 2.125117 32 1 0 4.046953 11.696255 6.070389 33 1 0 0.906919 12.488850 3.447201 34 1 0 0.968972 8.009563 5.318428 35 1 0 -2.228806 8.916963 4.100669 36 1 0 -2.767730 7.036224 8.946994 37 1 0 -1.062113 6.763030 10.490289 38 1 0 0.610939 5.776548 12.003097 39 1 0 3.223776 5.064586 8.657338 40 1 0 1.527460 6.032915 7.133634 41 1 0 1.961915 8.741450 2.375403 42 1 0 0.430055 10.996348 -0.937995 43 1 0 -1.623530 11.567867 0.436215 44 1 0 -0.944422 11.050286 4.855155 45 1 0 -0.252450 10.054061 6.151390 46 1 0 -0.448928 6.472321 3.610167 47 1 0 -2.227209 6.441799 3.583774 48 1 0 -1.334529 7.380267 2.370920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878355 0.000000 3 F 8.766111 5.441019 0.000000 4 O 4.686720 4.251938 4.810408 0.000000 5 N 5.469855 3.907518 5.558484 2.837695 0.000000 6 N 5.954802 5.215658 6.182377 3.084904 1.360684 7 N 7.668709 5.369920 5.448768 4.413044 2.199082 8 N 2.570421 5.241200 7.478581 2.799552 4.353064 9 N 9.387168 12.667996 13.242763 9.040294 10.085352 10 C 7.242657 5.881291 6.070522 4.009802 2.089557 11 C 6.636945 4.060614 5.083476 3.743956 1.354363 12 C 4.107253 3.018487 5.820933 2.434207 1.447306 13 C 4.056144 2.885781 4.897018 1.409405 2.495109 14 C 2.863706 2.999904 5.915156 2.449219 3.858738 15 C 3.746040 3.839047 5.658655 2.942220 5.056635 16 C 1.755056 4.203473 7.210752 2.961665 4.268165 17 C 1.729904 6.299950 9.591800 5.025251 5.917103 18 C 2.560560 6.320704 8.853445 4.119061 5.314553 19 C 8.226674 11.550788 12.340663 8.006725 9.088019 20 C 4.004684 7.602197 9.555773 4.787233 5.998170 21 C 4.728065 8.694049 10.912318 6.120660 7.007162 22 C 6.105108 9.919267 11.711062 7.001101 7.901317 23 C 6.798587 10.190495 11.298002 6.793910 7.924794 24 C 6.322142 9.278822 9.991611 5.619240 7.043546 25 C 5.003149 7.959128 9.051615 4.483876 6.030033 26 C 5.281066 2.385426 3.633993 2.362416 3.006993 27 C 6.459815 3.638685 2.355073 2.655639 3.626875 28 C 7.626751 4.093322 1.347701 4.044387 4.638030 29 C 7.856049 3.630106 2.356990 4.957769 5.118067 30 C 6.922990 2.353873 3.618500 4.807489 4.696845 31 C 5.598358 1.365875 4.075415 3.690855 3.679776 32 H 8.028770 6.955587 6.717430 4.735906 3.131872 33 H 6.823397 3.458019 4.824239 4.217401 2.141399 34 H 4.204105 4.795873 5.765725 0.975139 3.148227 35 H 2.855949 2.270427 6.239309 3.366211 4.145714 36 H 2.465105 7.208720 10.670272 6.087894 6.840326 37 H 4.452874 8.705020 11.438461 6.632652 7.280668 38 H 6.804227 10.781336 12.758085 8.027442 8.758984 39 H 7.146220 9.719595 9.831484 5.792127 7.352481 40 H 4.941704 7.341541 8.044361 3.616804 5.517627 41 H 6.617497 4.527247 2.594953 2.261204 3.732353 42 H 8.890631 4.520283 2.593170 6.000232 6.081312 43 H 7.345869 2.558558 4.520476 5.773664 5.428980 44 H 4.163086 2.311977 6.128283 3.369585 2.081007 45 H 3.526414 3.839449 6.769117 2.740993 2.043835 46 H 4.240362 4.672744 5.549952 2.585671 5.151386 47 H 3.502766 4.420600 6.634137 3.930289 5.970210 48 H 4.637617 3.519597 4.930069 3.328770 5.260150 6 7 8 9 10 6 N 0.000000 7 N 2.273586 0.000000 8 N 4.408081 6.389483 0.000000 9 N 9.061582 11.130932 7.648867 0.000000 10 C 1.324979 1.364648 5.691540 9.806056 0.000000 11 C 2.218096 1.321835 5.636979 11.240883 2.093319 12 C 2.437904 3.610809 3.351828 9.991137 3.476889 13 C 3.303955 4.371158 2.975166 10.012216 4.268047 14 C 4.620750 5.880868 2.484022 10.070339 5.720289 15 C 5.733550 6.879010 3.190536 10.398224 6.743177 16 C 4.710355 6.421414 1.304212 8.912840 5.973868 17 C 6.013265 8.043139 2.312588 7.785119 7.337030 18 C 5.201235 7.335343 1.385121 6.880385 6.506082 19 C 8.130203 10.262872 6.502505 1.163427 8.963390 20 C 5.553459 7.798085 2.467542 5.408020 6.771229 21 C 6.481120 8.751120 3.743968 4.842554 7.662058 22 C 7.184989 9.447177 4.889282 3.517186 8.251621 23 C 7.081117 9.286183 5.102134 2.596190 8.039654 24 C 6.235114 8.386795 4.254947 3.521006 7.186463 25 C 5.416844 7.602069 2.870636 4.846673 6.509370 26 C 4.036958 4.304660 4.445586 11.364732 4.628308 27 C 4.392751 4.336031 5.229622 11.563496 4.705307 28 C 5.475054 4.896214 6.583393 12.888868 5.548033 29 C 6.173145 5.395290 7.244652 13.963073 6.247385 30 C 5.925983 5.365407 6.705542 13.808723 6.188800 31 C 4.926686 4.842304 5.366905 12.573505 5.430676 32 H 2.102985 2.154329 6.309485 9.484914 1.081141 33 H 3.245764 2.150649 6.131060 12.193879 3.153807 34 H 3.134610 4.874842 1.995792 8.162760 4.234859 35 H 5.116796 6.148755 3.325749 10.965748 6.164236 36 H 6.880248 8.939342 3.354327 7.738498 8.193173 37 H 6.876523 9.111970 4.087047 5.645404 8.091115 38 H 8.026418 10.275582 5.849731 3.495029 9.066275 39 H 6.472679 8.494608 4.892663 3.502558 7.289356 40 H 4.991047 7.057456 2.517171 5.661079 6.051540 41 H 4.170460 4.366235 4.992679 10.776423 4.477368 42 H 7.114425 6.108936 8.320420 14.968751 7.063579 43 H 6.722220 6.062170 7.453221 14.706122 6.970231 44 H 3.271395 3.996447 4.060812 10.916870 4.141865 45 H 2.513131 4.205688 2.731494 9.152435 3.754618 46 H 5.599341 6.863527 3.006980 9.671470 6.583831 47 H 6.637849 7.884214 3.490333 10.587315 7.714322 48 H 6.079118 6.878457 4.194153 11.356367 6.941503 11 12 13 14 15 11 C 0.000000 12 C 2.536530 0.000000 13 C 3.348326 1.561118 0.000000 14 C 4.789154 2.564295 1.573170 0.000000 15 C 5.859457 3.936780 2.566761 1.540698 0.000000 16 C 5.450865 2.972959 2.529576 1.507749 2.493116 17 C 7.222406 4.779475 4.831039 3.932079 4.708061 18 C 6.653225 4.361443 4.279478 3.685189 4.378093 19 C 10.284300 8.914844 8.928570 8.938879 9.297265 20 C 7.337795 5.322976 5.283849 4.945380 5.507722 21 C 8.349061 6.378165 6.538854 6.166249 6.804048 22 C 9.207937 7.448387 7.600880 7.363195 7.918781 23 C 9.174882 7.626534 7.628138 7.559754 7.966557 24 C 8.260320 6.766864 6.583478 6.604443 6.896301 25 C 7.297627 5.572240 5.328555 5.240780 5.585551 26 C 3.239577 2.518667 1.528263 2.549050 3.021929 27 C 3.595360 3.579202 2.542382 3.646602 3.701315 28 C 4.244684 4.714613 3.818111 4.797884 4.711891 29 C 4.580942 5.071647 4.360304 5.149574 5.159666 30 C 4.300730 4.386295 3.855430 4.439701 4.695020 31 C 3.638842 3.108540 2.564318 3.133386 3.654567 32 H 3.135989 4.463443 5.194991 6.621828 7.586509 33 H 1.080818 2.872283 3.538539 4.855846 5.872336 34 H 4.270606 2.626147 1.934562 2.544717 3.140023 35 H 4.932743 2.773355 2.175165 1.092750 2.162488 36 H 8.146467 5.737212 5.890135 4.969856 5.709958 37 H 8.623092 6.547419 6.839523 6.337747 7.085167 38 H 10.058878 8.316332 8.567059 8.297576 8.899647 39 H 8.480315 7.213260 6.916458 7.075725 7.234293 40 H 6.724917 5.074543 4.601212 4.609160 4.809181 41 H 3.865094 3.821217 2.738322 3.894348 3.850865 42 H 5.405734 6.116545 5.443536 6.202392 6.129441 43 H 4.970749 5.062607 4.700020 5.107587 5.406986 44 H 2.763715 1.091118 2.191966 2.834772 4.255183 45 H 3.325074 1.090321 2.185958 2.755695 4.195306 46 H 6.001865 4.216277 2.773863 2.168239 1.091701 47 H 6.827930 4.737578 3.521990 2.180209 1.093264 48 H 5.831962 4.259555 2.827796 2.177621 1.092684 16 17 18 19 20 16 C 0.000000 17 C 2.446377 0.000000 18 C 2.239292 1.373374 0.000000 19 C 7.758893 6.635562 5.716975 0.000000 20 C 3.605469 2.543605 1.472486 4.244603 0.000000 21 C 4.740235 3.041705 2.509852 3.728074 1.405687 22 C 5.996240 4.422745 3.783776 2.459277 2.430398 23 C 6.343088 5.227612 4.284227 1.432765 2.811842 24 C 5.549322 4.958218 3.772012 2.460903 2.429868 25 C 4.162662 3.774620 2.491779 3.730568 1.405274 26 C 3.876630 6.264219 5.776025 10.309435 6.779064 27 C 4.904148 7.279896 6.601160 10.573433 7.415543 28 C 6.160878 8.573335 7.957469 11.918952 8.801367 29 C 6.601455 9.015961 8.588301 12.953396 9.582697 30 C 5.881517 8.223729 7.977921 12.748310 9.106646 31 C 4.530207 6.853904 6.613711 11.492582 7.764872 32 H 6.757424 7.935866 7.014963 8.738006 7.065861 33 H 5.727239 7.640263 7.204075 11.207788 8.039063 34 H 2.514669 4.261941 3.236477 7.104176 3.817446 35 H 2.123545 4.279247 4.344535 9.820766 5.712607 36 H 3.505881 1.079805 2.212461 6.628818 2.942974 37 H 4.851486 2.753198 2.735512 4.592881 2.164160 38 H 6.887340 5.087519 4.658645 2.677218 3.413957 39 H 6.187676 5.897210 4.641306 2.680543 3.413045 40 H 3.776086 4.042051 2.689463 4.604475 2.152888 41 H 4.936421 7.198488 6.344379 9.829930 6.973166 42 H 7.667769 10.084606 9.667288 13.974787 10.656065 43 H 6.515245 8.766889 8.664034 13.627553 9.867653 44 H 3.382795 5.123698 4.978701 9.824918 6.082134 45 H 2.563526 3.915614 3.502625 8.061887 4.424243 46 H 2.773433 4.832809 4.220307 8.607682 5.114992 47 H 2.706598 4.527627 4.432500 9.477743 5.618403 48 H 3.445105 5.739168 5.431018 10.271486 6.552064 21 22 23 24 25 21 C 0.000000 22 C 1.387818 0.000000 23 C 2.418484 1.405487 0.000000 24 C 2.791943 2.428422 1.404408 0.000000 25 C 2.418005 2.793562 2.419418 1.388898 0.000000 26 C 8.056815 9.095630 9.048206 7.931509 6.721751 27 C 8.750477 9.656695 9.411021 8.182864 7.099222 28 C 10.136937 11.045240 10.779482 9.533072 8.472385 29 C 10.880003 11.888175 11.751160 10.561455 9.419395 30 C 10.338684 11.446143 11.471668 10.376208 9.145801 31 C 8.974838 10.104984 10.188095 9.141308 7.879424 32 H 7.866067 8.283976 7.960312 7.159126 6.679985 33 H 9.078982 10.023601 10.048183 9.116109 8.072279 34 H 5.151959 6.029612 5.857397 4.722511 3.543386 35 H 6.823491 8.092352 8.418439 7.549796 6.172889 36 H 2.938899 4.264775 5.292700 5.299495 4.299243 37 H 1.084992 2.135698 3.396001 3.876656 3.406115 38 H 2.150654 1.084572 2.158736 3.410011 3.878094 39 H 3.876513 3.410314 2.157927 1.084584 2.150700 40 H 3.398953 3.877051 3.402055 2.146185 1.083507 41 H 8.326224 9.117553 8.738958 7.457921 6.476388 42 H 11.959011 12.956534 12.792154 11.583410 10.462964 43 H 11.051217 12.211249 12.322177 11.274812 10.011757 44 H 7.055669 8.205014 8.507919 7.719303 6.488134 45 H 5.381673 6.471469 6.754111 6.016759 4.829422 46 H 6.475568 7.461658 7.340145 6.175701 4.945564 47 H 6.822213 7.978050 8.132165 7.158102 5.845014 48 H 7.863589 8.965048 8.963450 7.841902 6.559444 26 27 28 29 30 26 C 0.000000 27 C 1.398009 0.000000 28 C 2.413142 1.389630 0.000000 29 C 2.832471 2.435936 1.389669 0.000000 30 C 2.450538 2.795563 2.389664 1.394610 0.000000 31 C 1.398267 2.385144 2.727732 2.398771 1.387532 32 H 5.601898 5.542839 6.357709 7.146922 7.193262 33 H 3.048156 3.487621 3.868521 3.894747 3.494448 34 H 3.210465 3.628132 5.017344 5.900961 5.656580 35 H 2.761611 4.046497 5.003451 5.055957 4.097348 36 H 7.317353 8.354596 9.642591 10.053888 9.216693 37 H 8.364001 9.196366 10.566580 11.194583 10.529715 38 H 10.075788 10.681169 12.070199 12.882559 12.394677 39 H 8.149446 8.216540 9.516557 10.639616 10.595991 40 H 5.898260 6.161397 7.515833 8.514141 8.332352 41 H 2.150531 1.081493 2.149034 3.409489 3.876889 42 H 3.915819 3.409227 2.147360 1.083677 2.170335 43 H 3.415494 3.878873 3.389049 2.170962 1.084001 44 H 2.734783 3.975317 4.905203 4.957077 4.026521 45 H 3.466013 4.489811 5.709612 6.128639 5.425000 46 H 3.342515 3.695034 4.800017 5.512212 5.283022 47 H 4.030646 4.761796 5.692839 6.024207 5.464556 48 H 2.685131 3.215496 3.977284 4.306081 3.920504 31 32 33 34 35 31 C 0.000000 32 H 6.471077 0.000000 33 H 3.040756 4.167629 0.000000 34 H 4.450342 4.861184 4.854827 0.000000 35 H 2.822219 7.140688 4.797726 3.540070 0.000000 36 H 7.850255 8.742462 8.572158 5.298757 5.226326 37 H 9.146170 8.365093 9.288014 5.694498 6.843088 38 H 11.039726 9.057933 10.878693 7.056866 8.965195 39 H 9.435512 7.165819 9.361253 4.990527 8.082988 40 H 7.121616 6.289019 7.460158 2.741172 5.623713 41 H 3.373451 5.170221 4.037917 3.191080 4.535360 42 H 3.394645 7.917656 4.656706 6.953715 6.064777 43 H 2.135913 7.994672 4.039483 6.574085 4.563100 44 H 2.793401 5.177634 2.734824 3.622387 2.601915 45 H 4.103042 4.603067 3.819028 2.523028 3.066665 46 H 4.281357 7.318137 6.169562 2.700316 3.063467 47 H 4.465974 8.553226 6.812359 3.960111 2.528561 48 H 3.114650 7.827782 5.681557 3.793406 2.480564 36 37 38 39 40 36 H 0.000000 37 H 2.316360 0.000000 38 H 4.726727 2.461877 0.000000 39 H 6.314222 4.961176 4.304406 0.000000 40 H 4.769021 4.301871 4.961593 2.477261 0.000000 41 H 8.274246 8.883145 10.164068 7.387445 5.492329 42 H 11.118517 12.278161 13.955318 11.621580 9.538930 43 H 9.709704 11.157332 13.127262 11.548849 9.242287 44 H 6.015005 7.081607 9.018012 8.225514 6.039510 45 H 4.821760 5.505678 7.299660 6.577141 4.505830 46 H 5.846071 6.913508 8.488151 6.398782 4.063744 47 H 5.423065 7.011461 8.909694 7.573045 5.183265 48 H 6.739227 8.147352 9.956686 8.103059 5.717498 41 42 43 44 45 41 H 0.000000 42 H 4.290661 0.000000 43 H 4.960292 2.536197 0.000000 44 H 4.463932 5.954216 4.500679 0.000000 45 H 4.569950 7.184226 6.069160 1.775251 0.000000 46 H 3.533518 6.474968 6.117046 4.770039 4.396053 47 H 4.929230 6.946321 6.045506 4.949758 4.851883 48 H 3.566423 5.209484 4.621970 4.448892 4.755210 46 47 48 46 H 0.000000 47 H 1.778739 0.000000 48 H 1.773241 1.774434 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320232 0.0727289 0.0650389 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3747140139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.3160612940 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.001066 0.000280 0.000333 Rot= 1.000000 0.000002 -0.000019 0.000024 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180181 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008723 -0.000086280 -0.000050849 2 9 0.000042025 0.000030774 -0.000015781 3 9 -0.000002002 0.000001868 0.000008212 4 8 0.000013427 0.000108165 0.000052111 5 7 -0.000073957 0.000060306 -0.000085936 6 7 0.000079035 -0.000022683 0.000033758 7 7 0.000024501 0.000055404 -0.000004839 8 7 -0.000114595 -0.000030385 0.000029639 9 7 -0.000016723 0.000002771 -0.000001927 10 6 0.000011838 -0.000003476 0.000018201 11 6 0.000014733 -0.000052311 0.000054684 12 6 -0.000022441 -0.000077249 -0.000005078 13 6 0.000032215 0.000072353 0.000003428 14 6 0.000018473 0.000018605 -0.000038470 15 6 -0.000017244 0.000039462 0.000024129 16 6 0.000071519 0.000096613 -0.000002348 17 6 0.000037871 0.000049454 0.000043628 18 6 0.000028373 -0.000088577 0.000008926 19 6 0.000008093 0.000007394 -0.000022334 20 6 -0.000014385 -0.000011355 0.000005323 21 6 -0.000013812 0.000011262 0.000008775 22 6 -0.000014808 0.000003197 -0.000005611 23 6 0.000006110 -0.000005636 0.000011416 24 6 0.000012324 0.000001008 -0.000006329 25 6 -0.000007932 0.000000905 -0.000001662 26 6 -0.000043477 -0.000087541 -0.000020754 27 6 0.000009217 -0.000003880 -0.000024693 28 6 -0.000010986 0.000000908 0.000047045 29 6 0.000008013 0.000013560 -0.000004911 30 6 -0.000016468 -0.000003273 0.000001412 31 6 -0.000049027 -0.000039968 -0.000023273 32 1 -0.000007851 0.000001827 -0.000007531 33 1 0.000047965 -0.000008106 0.000009805 34 1 -0.000047749 -0.000018902 -0.000014270 35 1 0.000044091 -0.000035756 -0.000003018 36 1 0.000011757 0.000020116 -0.000008269 37 1 0.000015406 -0.000000833 -0.000000488 38 1 -0.000005631 0.000005176 -0.000012947 39 1 -0.000012140 0.000003746 -0.000000849 40 1 0.000011284 -0.000003218 0.000010521 41 1 -0.000026464 0.000023595 -0.000010973 42 1 -0.000018555 0.000000088 0.000020570 43 1 0.000020983 -0.000007040 -0.000001617 44 1 -0.000048612 -0.000039826 0.000018801 45 1 0.000038023 0.000014476 -0.000047151 46 1 -0.000016194 0.000012928 -0.000002281 47 1 0.000002392 -0.000021371 -0.000006741 48 1 0.000000112 -0.000008291 0.000020546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114595 RMS 0.000033999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142171 RMS 0.000028949 Search for a local minimum. Step number 8 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.06D-06 DEPred=-2.91D-06 R= 7.10D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.1368D-01 5.6538D-02 Trust test= 7.10D-01 RLast= 1.88D-02 DXMaxT set to 3.05D-01 ITU= 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00228 0.00252 0.00404 0.00637 0.00950 Eigenvalues --- 0.01026 0.01113 0.01278 0.01356 0.01549 Eigenvalues --- 0.01652 0.01654 0.01738 0.01816 0.01969 Eigenvalues --- 0.02017 0.02023 0.02086 0.02093 0.02111 Eigenvalues --- 0.02126 0.02130 0.02130 0.02160 0.02163 Eigenvalues --- 0.02168 0.02188 0.02196 0.02206 0.02217 Eigenvalues --- 0.02226 0.02247 0.02320 0.02382 0.02432 Eigenvalues --- 0.02469 0.02994 0.03445 0.04424 0.04729 Eigenvalues --- 0.05131 0.05497 0.05541 0.05572 0.05803 Eigenvalues --- 0.06362 0.07034 0.08073 0.09563 0.12865 Eigenvalues --- 0.15432 0.15995 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16014 0.16078 0.16444 0.17332 Eigenvalues --- 0.18894 0.19105 0.21903 0.22025 0.22386 Eigenvalues --- 0.22965 0.23089 0.23416 0.23670 0.23728 Eigenvalues --- 0.23961 0.24210 0.24403 0.24731 0.24939 Eigenvalues --- 0.24999 0.25000 0.25005 0.25150 0.25719 Eigenvalues --- 0.26096 0.27413 0.28064 0.28664 0.29232 Eigenvalues --- 0.30437 0.31065 0.32063 0.34227 0.34436 Eigenvalues --- 0.34477 0.34519 0.34792 0.34984 0.35310 Eigenvalues --- 0.35350 0.35384 0.35397 0.35441 0.35525 Eigenvalues --- 0.35534 0.35743 0.35790 0.35925 0.36037 Eigenvalues --- 0.37129 0.39918 0.40596 0.41139 0.41851 Eigenvalues --- 0.42413 0.43099 0.44743 0.44776 0.45198 Eigenvalues --- 0.45930 0.46076 0.46367 0.46399 0.47070 Eigenvalues --- 0.47264 0.47549 0.47889 0.49303 0.50158 Eigenvalues --- 0.51331 0.51906 0.52860 0.55453 0.57449 Eigenvalues --- 0.60992 0.63504 1.25514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.74959247D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87969 0.36274 -0.03460 -0.10644 -0.05115 RFO-DIIS coefs: -0.03701 -0.01946 0.00622 Iteration 1 RMS(Cart)= 0.00311126 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31657 -0.00001 -0.00006 -0.00004 -0.00010 3.31647 R2 3.26904 0.00002 -0.00009 0.00007 -0.00002 3.26902 R3 2.58113 -0.00003 0.00000 -0.00008 -0.00008 2.58105 R4 2.54679 -0.00001 -0.00001 -0.00000 -0.00001 2.54678 R5 2.66339 -0.00007 0.00023 -0.00037 -0.00013 2.66326 R6 1.84275 -0.00000 0.00019 -0.00008 0.00010 1.84285 R7 2.57132 0.00010 -0.00010 0.00026 0.00016 2.57148 R8 2.55937 -0.00001 0.00015 -0.00012 0.00003 2.55941 R9 2.73501 0.00010 0.00015 -0.00008 0.00007 2.73508 R10 2.50385 -0.00000 -0.00003 -0.00002 -0.00005 2.50380 R11 2.57881 -0.00001 -0.00006 0.00004 -0.00002 2.57879 R12 2.49791 0.00003 -0.00008 0.00007 -0.00000 2.49791 R13 2.46460 -0.00002 0.00010 -0.00008 0.00002 2.46463 R14 2.61750 -0.00000 0.00002 -0.00005 -0.00003 2.61747 R15 2.19856 -0.00001 0.00001 -0.00002 -0.00000 2.19855 R16 2.04306 -0.00001 0.00003 -0.00003 -0.00000 2.04306 R17 2.04245 -0.00004 0.00004 -0.00009 -0.00005 2.04240 R18 2.95009 -0.00007 0.00057 -0.00090 -0.00033 2.94976 R19 2.06192 0.00001 0.00008 -0.00003 0.00005 2.06196 R20 2.06041 -0.00005 0.00011 -0.00017 -0.00006 2.06035 R21 2.97286 -0.00001 0.00028 -0.00041 -0.00013 2.97274 R22 2.88800 -0.00001 0.00038 -0.00054 -0.00015 2.88784 R23 2.91150 -0.00004 0.00029 -0.00046 -0.00017 2.91133 R24 2.84923 0.00001 0.00008 -0.00009 -0.00002 2.84922 R25 2.06500 -0.00005 0.00013 -0.00017 -0.00004 2.06496 R26 2.06302 -0.00002 0.00007 -0.00009 -0.00002 2.06300 R27 2.06597 0.00001 0.00004 0.00001 0.00005 2.06602 R28 2.06487 -0.00002 0.00006 -0.00008 -0.00001 2.06486 R29 2.59530 -0.00003 0.00004 -0.00007 -0.00003 2.59527 R30 2.04054 -0.00002 0.00005 -0.00007 -0.00002 2.04052 R31 2.78260 -0.00004 0.00016 -0.00020 -0.00004 2.78255 R32 2.70753 -0.00002 0.00006 -0.00009 -0.00003 2.70750 R33 2.65636 -0.00001 0.00001 -0.00003 -0.00002 2.65634 R34 2.65558 -0.00000 0.00003 -0.00005 -0.00003 2.65556 R35 2.62260 -0.00003 0.00006 -0.00010 -0.00004 2.62256 R36 2.05034 -0.00001 0.00006 -0.00007 -0.00001 2.05033 R37 2.65599 0.00001 -0.00001 0.00003 0.00001 2.65600 R38 2.04954 -0.00001 0.00004 -0.00005 -0.00001 2.04953 R39 2.65395 -0.00001 0.00002 -0.00002 -0.00000 2.65394 R40 2.62464 -0.00002 0.00004 -0.00008 -0.00004 2.62460 R41 2.04957 -0.00001 0.00004 -0.00005 -0.00001 2.04956 R42 2.04753 -0.00001 0.00002 -0.00002 0.00001 2.04754 R43 2.64185 -0.00003 0.00015 -0.00016 -0.00001 2.64184 R44 2.64234 0.00002 -0.00003 0.00004 0.00001 2.64235 R45 2.62602 -0.00004 0.00008 -0.00014 -0.00006 2.62596 R46 2.04373 -0.00004 0.00004 -0.00008 -0.00004 2.04369 R47 2.62609 -0.00000 -0.00000 0.00002 0.00001 2.62611 R48 2.63543 -0.00003 0.00003 -0.00007 -0.00004 2.63539 R49 2.04785 -0.00002 0.00008 -0.00010 -0.00002 2.04783 R50 2.62206 -0.00002 0.00007 -0.00009 -0.00003 2.62203 R51 2.04846 -0.00002 0.00007 -0.00009 -0.00002 2.04845 A1 1.55630 0.00002 -0.00001 0.00006 0.00005 1.55635 A2 1.86810 -0.00006 0.00042 -0.00070 -0.00028 1.86782 A3 1.91225 -0.00007 -0.00007 -0.00011 -0.00018 1.91207 A4 2.10259 -0.00007 -0.00014 -0.00023 -0.00038 2.10221 A5 2.26396 0.00014 0.00009 0.00036 0.00045 2.26440 A6 1.78294 0.00003 0.00001 0.00012 0.00013 1.78307 A7 1.78659 -0.00001 -0.00006 0.00010 0.00004 1.78663 A8 1.96717 0.00006 -0.00016 0.00021 0.00005 1.96722 A9 2.01418 -0.00000 0.00008 -0.00015 -0.00007 2.01411 A10 2.12105 0.00001 -0.00002 0.00008 0.00005 2.12111 A11 2.14793 -0.00000 -0.00005 0.00007 0.00002 2.14795 A12 1.92874 0.00005 0.00004 0.00003 0.00008 1.92881 A13 2.14213 0.00000 0.00004 0.00010 0.00014 2.14226 A14 2.21232 -0.00005 -0.00008 -0.00014 -0.00022 2.21211 A15 1.95501 0.00005 0.00097 -0.00106 -0.00009 1.95492 A16 1.90814 0.00005 -0.00024 0.00102 0.00078 1.90891 A17 1.85792 -0.00006 -0.00032 -0.00028 -0.00060 1.85731 A18 1.92359 -0.00003 -0.00000 0.00016 0.00016 1.92375 A19 1.91618 -0.00001 -0.00031 0.00010 -0.00021 1.91597 A20 1.90131 0.00000 -0.00013 0.00007 -0.00006 1.90125 A21 1.91909 -0.00009 0.00020 -0.00055 -0.00034 1.91874 A22 1.92484 0.00004 -0.00028 0.00032 0.00005 1.92488 A23 1.86738 0.00004 0.00052 -0.00031 0.00021 1.86759 A24 1.91634 0.00003 -0.00050 0.00034 -0.00016 1.91618 A25 1.90630 0.00008 0.00003 0.00046 0.00050 1.90679 A26 1.92931 -0.00010 0.00005 -0.00029 -0.00024 1.92908 A27 1.93785 0.00001 0.00030 -0.00028 0.00002 1.93787 A28 1.92617 0.00006 -0.00018 0.00020 0.00002 1.92619 A29 1.88493 -0.00003 -0.00008 0.00014 0.00006 1.88499 A30 1.91518 -0.00005 0.00010 -0.00019 -0.00009 1.91509 A31 1.90626 0.00001 -0.00004 -0.00010 -0.00015 1.90611 A32 1.89255 -0.00000 -0.00011 0.00025 0.00014 1.89269 A33 1.91517 -0.00001 0.00030 -0.00024 0.00006 1.91523 A34 1.93004 0.00003 -0.00012 0.00015 0.00002 1.93006 A35 1.92706 -0.00000 0.00006 -0.00004 0.00002 1.92708 A36 1.90229 -0.00001 -0.00009 0.00000 -0.00008 1.90220 A37 1.89439 0.00000 -0.00002 0.00004 0.00002 1.89441 A38 1.89427 -0.00001 -0.00014 0.00010 -0.00003 1.89424 A39 1.98105 -0.00005 0.00011 -0.00016 -0.00006 1.98100 A40 2.13886 -0.00004 0.00007 -0.00012 -0.00005 2.13881 A41 2.16325 0.00008 -0.00017 0.00027 0.00010 2.16334 A42 1.93167 -0.00000 0.00001 -0.00002 -0.00002 1.93165 A43 2.10999 0.00000 -0.00006 0.00000 -0.00005 2.10994 A44 2.24124 0.00000 0.00003 0.00003 0.00005 2.24129 A45 1.98849 -0.00003 0.00007 -0.00009 -0.00002 1.98847 A46 2.08379 0.00003 0.00004 0.00003 0.00007 2.08386 A47 2.21085 -0.00001 -0.00011 0.00006 -0.00005 2.21080 A48 2.11836 -0.00002 -0.00004 0.00003 -0.00000 2.11836 A49 2.09348 0.00000 0.00011 -0.00014 -0.00003 2.09344 A50 2.07134 0.00001 -0.00007 0.00011 0.00004 2.07138 A51 2.11045 -0.00001 0.00005 -0.00008 -0.00003 2.11042 A52 2.09639 0.00001 -0.00007 0.00011 0.00004 2.09643 A53 2.07616 0.00000 0.00002 -0.00003 -0.00001 2.07615 A54 2.09353 0.00000 0.00001 -0.00000 0.00001 2.09354 A55 2.10123 -0.00001 0.00003 -0.00008 -0.00005 2.10118 A56 2.08838 0.00001 -0.00004 0.00008 0.00004 2.08842 A57 2.09615 0.00001 0.00002 0.00000 0.00003 2.09617 A58 2.09976 -0.00001 0.00003 -0.00005 -0.00003 2.09974 A59 2.08727 0.00000 -0.00005 0.00005 -0.00000 2.08727 A60 2.09487 -0.00001 0.00004 -0.00005 -0.00001 2.09486 A61 2.08863 0.00001 -0.00005 0.00008 0.00003 2.08866 A62 2.09968 -0.00000 0.00002 -0.00004 -0.00002 2.09967 A63 2.10884 -0.00000 0.00002 -0.00003 -0.00001 2.10884 A64 2.08062 0.00001 -0.00006 0.00009 0.00003 2.08065 A65 2.09371 -0.00001 0.00004 -0.00006 -0.00003 2.09368 A66 2.10447 0.00002 0.00031 -0.00027 0.00004 2.10451 A67 2.13488 -0.00001 -0.00021 0.00017 -0.00004 2.13484 A68 2.04330 -0.00001 -0.00009 0.00010 0.00000 2.04331 A69 2.09292 0.00000 0.00005 -0.00006 -0.00001 2.09291 A70 2.09012 -0.00000 0.00002 -0.00003 -0.00001 2.09011 A71 2.10008 0.00000 -0.00007 0.00009 0.00002 2.10010 A72 2.07179 -0.00001 0.00004 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0.00891 0.00001 0.00058 -0.00019 0.00039 0.00930 D25 -3.13319 0.00001 -0.00120 0.00088 -0.00033 -3.13352 D26 -0.00602 -0.00003 -0.00027 -0.00075 -0.00102 -0.00704 D27 -3.13945 0.00000 -0.00025 0.00030 0.00004 -3.13940 D28 0.01291 -0.00001 -0.00051 0.00046 -0.00005 0.01286 D29 -3.13931 0.00001 -0.00026 0.00065 0.00040 -3.13891 D30 0.90955 -0.00004 -0.00201 -0.00126 -0.00326 0.90628 D31 3.03038 -0.00003 -0.00254 -0.00099 -0.00353 3.02685 D32 -1.13461 -0.00009 -0.00277 -0.00084 -0.00361 -1.13822 D33 3.03812 0.00004 -0.00165 -0.00057 -0.00222 3.03590 D34 -1.12424 0.00005 -0.00218 -0.00030 -0.00249 -1.12672 D35 0.99396 -0.00001 -0.00241 -0.00015 -0.00256 0.99140 D36 -1.15065 0.00001 -0.00201 -0.00032 -0.00233 -1.15298 D37 0.97018 0.00002 -0.00255 -0.00005 -0.00259 0.96758 D38 3.08837 -0.00004 -0.00277 0.00010 -0.00267 3.08570 D39 -1.01821 -0.00002 -0.00041 -0.00002 -0.00043 -1.01865 D40 1.10943 -0.00003 -0.00021 -0.00032 -0.00052 1.10891 D41 -3.10772 -0.00002 -0.00049 0.00018 -0.00031 -3.10803 D42 -3.13559 0.00004 -0.00016 0.00023 0.00007 -3.13552 D43 -1.00795 0.00003 0.00004 -0.00006 -0.00002 -1.00797 D44 1.05808 0.00005 -0.00024 0.00044 0.00020 1.05828 D45 1.04327 -0.00001 0.00008 -0.00038 -0.00030 1.04297 D46 -3.11227 -0.00002 0.00029 -0.00067 -0.00039 -3.11266 D47 -1.04624 -0.00000 0.00001 -0.00018 -0.00017 -1.04641 D48 -0.03554 0.00001 0.00033 -0.00012 0.00021 -0.03533 D49 -3.14112 0.00002 -0.00000 0.00020 0.00020 -3.14091 D50 2.04105 -0.00002 0.00089 -0.00070 0.00019 2.04124 D51 -1.06453 -0.00002 0.00055 -0.00037 0.00018 -1.06435 D52 -2.13183 -0.00000 0.00033 -0.00016 0.00017 -2.13167 D53 1.04578 0.00000 -0.00001 0.00016 0.00015 1.04593 D54 0.99721 0.00002 0.00044 -0.00065 -0.00021 0.99700 D55 3.09626 0.00002 0.00045 -0.00071 -0.00026 3.09600 D56 -1.09018 0.00003 0.00024 -0.00051 -0.00028 -1.09045 D57 -1.13683 -0.00003 0.00040 -0.00059 -0.00019 -1.13701 D58 0.96222 -0.00003 0.00041 -0.00065 -0.00024 0.96198 D59 3.05897 -0.00002 0.00020 -0.00045 -0.00026 3.05872 D60 3.07395 -0.00000 0.00051 -0.00072 -0.00021 3.07374 D61 -1.11019 -0.00000 0.00051 -0.00078 -0.00026 -1.11045 D62 0.98657 0.00000 0.00030 -0.00058 -0.00028 0.98629 D63 2.35835 0.00001 -0.00084 0.00054 -0.00030 2.35804 D64 -0.79213 -0.00003 -0.00086 -0.00060 -0.00146 -0.79359 D65 -1.78387 0.00003 -0.00052 0.00019 -0.00032 -1.78419 D66 1.34884 -0.00001 -0.00054 -0.00094 -0.00148 1.34736 D67 0.29698 0.00000 -0.00058 0.00011 -0.00047 0.29651 D68 -2.85349 -0.00004 -0.00060 -0.00103 -0.00163 -2.85512 D69 -0.01372 0.00005 0.00105 0.00004 0.00109 -0.01263 D70 3.13942 0.00003 0.00077 -0.00017 0.00060 3.14002 D71 3.10211 0.00001 0.00005 0.00030 0.00035 3.10246 D72 -0.02793 -0.00001 -0.00023 0.00009 -0.00014 -0.02807 D73 2.88564 -0.00002 -0.00013 -0.00071 -0.00084 2.88479 D74 -0.25663 -0.00001 -0.00032 -0.00040 -0.00072 -0.25735 D75 -0.26807 0.00000 0.00016 -0.00049 -0.00033 -0.26840 D76 2.87285 0.00001 -0.00003 -0.00018 -0.00020 2.87264 D77 3.12923 0.00000 -0.00007 0.00004 -0.00003 3.12920 D78 -0.03318 -0.00000 -0.00002 -0.00005 -0.00007 -0.03326 D79 -0.01170 -0.00000 0.00011 -0.00027 -0.00015 -0.01185 D80 3.10907 -0.00000 0.00017 -0.00036 -0.00020 3.10888 D81 -3.13237 -0.00000 0.00007 -0.00006 0.00002 -3.13236 D82 0.00273 -0.00000 0.00004 -0.00001 0.00003 0.00276 D83 0.00856 0.00000 -0.00011 0.00025 0.00014 0.00870 D84 -3.13952 0.00000 -0.00014 0.00030 0.00015 -3.13936 D85 0.00631 0.00000 -0.00004 0.00010 0.00006 0.00637 D86 3.13811 0.00000 -0.00000 0.00002 0.00001 3.13812 D87 -3.11469 0.00000 -0.00009 0.00019 0.00010 -3.11459 D88 0.01710 0.00000 -0.00005 0.00011 0.00006 0.01716 D89 3.14113 0.00000 -0.00003 0.00004 0.00002 3.14115 D90 0.00235 0.00000 -0.00005 0.00009 0.00005 0.00240 D91 0.00926 0.00000 -0.00006 0.00012 0.00006 0.00932 D92 -3.12952 0.00000 -0.00008 0.00017 0.00009 -3.12942 D93 3.13898 -0.00000 0.00003 -0.00006 -0.00003 3.13895 D94 -0.00076 -0.00000 0.00002 -0.00001 0.00001 -0.00075 D95 -0.00544 -0.00000 0.00005 -0.00011 -0.00006 -0.00549 D96 3.13801 0.00000 0.00004 -0.00006 -0.00002 3.13799 D97 -0.00010 -0.00000 0.00003 -0.00006 -0.00004 -0.00014 D98 -3.13515 -0.00000 0.00006 -0.00011 -0.00005 -3.13520 D99 3.13963 -0.00000 0.00003 -0.00011 -0.00008 3.13955 D100 0.00457 -0.00000 0.00007 -0.00016 -0.00009 0.00448 D101 -3.10867 0.00001 -0.00030 0.00042 0.00012 -3.10855 D102 0.02076 0.00000 -0.00017 0.00013 -0.00004 0.02072 D103 -0.00126 0.00001 0.00002 0.00011 0.00013 -0.00113 D104 3.12817 -0.00000 0.00015 -0.00018 -0.00003 3.12814 D105 -0.02635 0.00002 -0.00036 0.00102 0.00066 -0.02569 D106 3.10600 -0.00001 0.00021 -0.00027 -0.00007 3.10593 D107 -3.13312 0.00002 -0.00069 0.00134 0.00065 -3.13247 D108 -0.00077 -0.00000 -0.00013 0.00005 -0.00008 -0.00085 D109 -3.14094 -0.00001 0.00016 -0.00032 -0.00016 -3.14110 D110 0.00249 -0.00001 0.00009 -0.00020 -0.00011 0.00238 D111 0.01289 0.00000 0.00003 -0.00003 -0.00000 0.01289 D112 -3.12687 0.00000 -0.00004 0.00010 0.00006 -3.12682 D113 -3.14137 0.00000 -0.00016 0.00024 0.00008 -3.14129 D114 -0.00171 0.00000 -0.00009 0.00007 -0.00001 -0.00173 D115 -0.00161 0.00000 -0.00009 0.00011 0.00002 -0.00159 D116 3.13804 -0.00000 -0.00002 -0.00006 -0.00007 3.13797 D117 -0.00042 0.00000 -0.00002 0.00005 0.00003 -0.00039 D118 3.14148 -0.00001 0.00026 -0.00052 -0.00026 3.14122 D119 -3.14004 0.00000 -0.00009 0.00022 0.00013 -3.13991 D120 0.00186 -0.00001 0.00019 -0.00035 -0.00016 0.00170 D121 3.13413 -0.00003 0.00068 -0.00140 -0.00072 3.13342 D122 0.00163 -0.00000 0.00013 -0.00013 -0.00000 0.00162 D123 -0.00776 -0.00002 0.00041 -0.00084 -0.00043 -0.00819 D124 -3.14027 0.00001 -0.00014 0.00042 0.00028 -3.13998 Item Value Threshold Converged? Maximum Force 0.000142 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.022334 0.000006 NO RMS Displacement 0.003113 0.000004 NO Predicted change in Energy=-8.681637D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.013982 7.921442 6.659086 2 9 0 -2.047569 10.794792 2.836997 3 9 0 2.376712 9.525263 -0.064362 4 8 0 1.079816 8.393313 4.427709 5 7 0 1.118785 11.146543 5.104348 6 7 0 2.120197 10.848595 5.976180 7 7 0 2.781846 12.458686 4.513773 8 7 0 -0.512882 7.355627 6.483083 9 7 0 3.790483 4.325364 12.033338 10 6 0 3.086688 11.663899 5.580363 11 6 0 1.539924 12.099235 4.238691 12 6 0 -0.117783 10.394644 5.122969 13 6 0 -0.069255 9.165053 4.162606 14 6 0 -1.365976 8.293750 4.347001 15 6 0 -1.343736 7.065611 3.417136 16 6 0 -1.496785 7.844559 5.780319 17 6 0 -2.219741 7.246088 8.039522 18 6 0 -0.892639 7.016150 7.771126 19 6 0 3.001381 4.785730 11.312965 20 6 0 0.106394 6.452426 8.694323 21 6 0 -0.135303 6.376974 10.077006 22 6 0 0.807029 5.830447 10.936833 23 6 0 2.026005 5.350087 10.428143 24 6 0 2.281955 5.430260 9.049587 25 6 0 1.331039 5.975566 8.196719 26 6 0 0.045478 9.656543 2.720173 27 6 0 1.172312 9.349658 1.951747 28 6 0 1.280270 9.836645 0.654762 29 6 0 0.301198 10.633689 0.073953 30 6 0 -0.827829 10.948302 0.829724 31 6 0 -0.932653 10.458053 2.123506 32 1 0 4.043896 11.691633 6.082208 33 1 0 0.915162 12.486485 3.446340 34 1 0 0.968028 8.011504 5.318063 35 1 0 -2.229219 8.916418 4.099712 36 1 0 -2.766516 7.038328 8.947172 37 1 0 -1.060114 6.765986 10.490032 38 1 0 0.612931 5.779441 12.002670 39 1 0 3.223563 5.063038 8.656094 40 1 0 1.527213 6.031456 7.132582 41 1 0 1.961480 8.743147 2.374765 42 1 0 0.427638 10.994835 -0.939911 43 1 0 -1.626156 11.565625 0.433967 44 1 0 -0.945352 11.052241 4.852250 45 1 0 -0.256745 10.055484 6.149805 46 1 0 -0.447217 6.473323 3.610116 47 1 0 -2.225435 6.441084 3.584058 48 1 0 -1.333898 7.379993 2.370708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878367 0.000000 3 F 8.765647 5.440942 0.000000 4 O 4.686244 4.251824 4.810608 0.000000 5 N 5.467929 3.910295 5.561159 2.835425 0.000000 6 N 5.949317 5.218012 6.189116 3.083596 1.360769 7 N 7.666849 5.376186 5.452378 4.408126 2.199153 8 N 2.570336 5.241857 7.478376 2.799650 4.351355 9 N 9.386964 12.669216 13.243566 9.041102 10.083519 10 C 7.237942 5.885746 6.077890 4.006605 2.089711 11 C 6.637042 4.066500 5.083484 3.739155 1.354379 12 C 4.106623 3.018255 5.821231 2.433712 1.447342 13 C 4.055909 2.885657 4.896913 1.409335 2.494918 14 C 2.863612 2.999982 5.914766 2.449147 3.858242 15 C 3.745985 3.839106 5.657955 2.942389 5.056155 16 C 1.755001 4.203615 7.210342 2.961344 4.266291 17 C 1.729892 6.299938 9.591400 5.024779 5.913929 18 C 2.560523 6.321204 8.853201 4.118931 5.312031 19 C 8.226534 11.551743 12.340865 8.007110 9.085760 20 C 4.004615 7.602892 9.555691 4.787336 5.995630 21 C 4.728039 8.694344 10.911887 6.120187 7.003488 22 C 6.105039 9.919717 11.710758 7.000813 7.897844 23 C 6.798465 10.191385 11.298131 6.794241 7.922420 24 C 6.321980 9.280047 9.992101 5.620194 7.042284 25 C 5.002994 7.960311 9.052029 4.484869 6.028831 26 C 5.280711 2.385394 3.633940 2.362474 3.009381 27 C 6.459404 3.638642 2.355018 2.655849 3.629126 28 C 7.626304 4.093252 1.347695 4.044566 4.641199 29 C 7.855615 3.630024 2.357010 4.957895 5.122142 30 C 6.922615 2.353821 3.618496 4.807553 4.701171 31 C 5.598018 1.365833 4.075385 3.690871 3.683454 32 H 8.022517 6.960005 6.727034 4.733081 3.132030 33 H 6.826385 3.465675 4.819751 4.212393 2.141471 34 H 4.202720 4.795436 5.765965 0.975194 3.145929 35 H 2.855910 2.270624 6.238975 3.366145 4.146309 36 H 2.465049 7.208478 10.669835 6.087348 6.836687 37 H 4.452957 8.704901 11.437684 6.631686 7.276158 38 H 6.804158 10.781539 12.757562 8.026852 8.754914 39 H 7.146012 9.721097 9.832343 5.793585 7.352144 40 H 4.941528 7.343057 8.045143 3.618683 5.517668 41 H 6.617086 4.527182 2.594891 2.261481 3.733239 42 H 8.890177 4.520144 2.593283 6.000383 6.085537 43 H 7.345627 2.558579 4.520438 5.773718 5.433488 44 H 4.164828 2.311365 6.127058 3.369189 2.081611 45 H 3.523614 3.837750 6.769940 2.741317 2.043397 46 H 4.240466 4.672679 5.548937 2.585856 5.150153 47 H 3.502722 4.420917 6.633467 3.930348 5.969626 48 H 4.637460 3.519602 4.929541 3.329276 5.260735 6 7 8 9 10 6 N 0.000000 7 N 2.273501 0.000000 8 N 4.403507 6.385501 0.000000 9 N 9.057127 11.122595 7.648972 0.000000 10 C 1.324952 1.364636 5.686212 9.797464 0.000000 11 C 2.218037 1.321835 5.634991 11.236307 2.093342 12 C 2.437744 3.610988 3.352855 9.993193 3.476903 13 C 3.304098 4.370367 2.975809 10.013420 4.267815 14 C 4.618967 5.880385 2.484087 10.070597 5.718855 15 C 5.732234 6.878103 3.189743 10.397504 6.741844 16 C 4.705864 6.418800 1.304223 8.912923 5.969554 17 C 6.005872 8.038530 2.312547 7.784856 7.329578 18 C 5.194867 7.330306 1.385104 6.880292 6.498927 19 C 8.125028 10.254338 6.502474 1.163424 8.954284 20 C 5.547071 7.791675 2.467561 5.407950 6.763013 21 C 6.472978 8.743371 3.743876 4.842327 7.651967 22 C 7.177345 9.438705 4.889195 3.516902 8.241224 23 C 7.075481 9.278106 5.102121 2.596168 8.030582 24 C 6.231400 8.379873 4.255008 3.521253 7.179231 25 C 5.412944 7.596037 2.870741 4.846822 6.502672 26 C 4.040672 4.307750 4.445838 11.365807 4.632399 27 C 4.397881 4.338275 5.229631 11.564463 4.710350 28 C 5.481515 4.901204 6.583325 12.889816 5.555497 29 C 6.179905 5.403354 7.244679 13.964132 6.256264 30 C 5.931847 5.374312 6.705741 13.809890 6.197104 31 C 4.931077 4.849063 5.367230 12.574683 5.436822 32 H 2.102992 2.154328 6.302846 9.473230 1.081140 33 H 3.245749 2.150511 6.130809 12.190484 3.153765 34 H 3.132043 4.869727 1.995129 8.163872 4.230545 35 H 5.115844 6.150600 3.326009 10.966175 6.164402 36 H 6.872037 8.934183 3.354293 7.738141 8.184822 37 H 6.867090 9.104019 4.086903 5.645061 8.080246 38 H 8.017902 10.266455 5.849587 3.494583 9.054963 39 H 6.470859 8.488201 4.892746 3.503047 7.283558 40 H 4.989360 7.052769 2.517392 5.661321 6.046962 41 H 4.174721 4.365042 4.992590 10.777295 4.480262 42 H 7.121689 6.117828 8.320412 14.969828 7.073342 43 H 6.727958 6.072303 7.453540 14.707371 6.978965 44 H 3.271434 3.998082 4.063447 10.920029 4.142659 45 H 2.511777 4.205356 2.732381 9.155888 3.753639 46 H 5.597578 6.860614 3.006113 9.670704 6.581219 47 H 6.635731 7.883449 3.489065 10.585740 7.712437 48 H 6.079588 6.879331 4.193601 11.355899 6.942284 11 12 13 14 15 11 C 0.000000 12 C 2.536842 0.000000 13 C 3.347337 1.560944 0.000000 14 C 4.789331 2.563955 1.573104 0.000000 15 C 5.858995 3.936406 2.566649 1.540607 0.000000 16 C 5.449815 2.972657 2.529534 1.507741 2.492953 17 C 7.220418 4.778904 4.830890 3.932076 4.708121 18 C 6.650805 4.362036 4.279855 3.685232 4.377574 19 C 10.279521 8.916566 8.929440 8.938940 9.296344 20 C 7.334447 5.324088 5.284473 4.945458 5.507047 21 C 8.344853 6.378437 6.538950 6.166161 6.803557 22 C 9.203257 7.449039 7.601159 7.363130 7.918160 23 C 9.170419 7.628123 7.628960 7.559827 7.965701 24 C 8.256546 6.769209 6.584789 6.604641 6.895253 25 C 7.294445 5.574520 5.329888 5.241010 5.584534 26 C 3.241297 2.518903 1.528182 2.548721 3.021358 27 C 3.595195 3.579524 2.542334 3.646243 3.700640 28 C 4.246326 4.714954 3.818013 4.797475 4.711130 29 C 4.585555 5.072007 4.360185 5.149148 5.158863 30 C 4.307198 4.386645 3.855323 4.439311 4.694268 31 C 3.644328 3.108828 2.564222 3.133034 3.653920 32 H 3.136012 4.463395 5.194852 6.619914 7.584805 33 H 1.080792 2.872953 3.537517 4.857346 5.872764 34 H 4.266339 2.626100 1.934350 2.543658 3.138867 35 H 4.935187 2.773151 2.175137 1.092729 2.162285 36 H 8.144200 5.736303 5.889843 4.969826 5.710197 37 H 8.618759 6.546794 6.839126 6.337542 7.084918 38 H 10.053780 8.316510 8.567051 8.297415 8.899111 39 H 8.476801 7.216204 6.918136 7.075991 7.233063 40 H 6.722552 5.077595 4.603140 4.609553 4.807948 41 H 3.862028 3.821440 2.738296 3.894051 3.850340 42 H 5.410619 6.116881 5.443408 6.201964 6.128657 43 H 4.978426 5.062916 4.699940 5.107318 5.406402 44 H 2.765726 1.091143 2.191948 2.835749 4.255759 45 H 3.325250 1.090290 2.185630 2.753942 4.193849 46 H 5.999560 4.215924 2.773718 2.168196 1.091692 47 H 6.827968 4.737202 3.521909 2.180167 1.093293 48 H 5.832620 4.259342 2.827836 2.177548 1.092678 16 17 18 19 20 16 C 0.000000 17 C 2.446392 0.000000 18 C 2.239323 1.373357 0.000000 19 C 7.758873 6.635428 5.716886 0.000000 20 C 3.605501 2.543535 1.472463 4.244539 0.000000 21 C 4.740143 3.041642 2.509818 3.728060 1.405675 22 C 5.996152 4.422644 3.783710 2.459287 2.430349 23 C 6.343084 5.227494 4.284156 1.432747 2.811795 24 C 5.549400 4.958098 3.771944 2.460868 2.429836 25 C 4.162777 3.774516 2.491724 3.730515 1.405261 26 C 3.876384 6.263944 5.776146 10.310104 6.779421 27 C 4.903811 7.279563 6.601094 10.573898 7.415690 28 C 6.160501 8.572966 7.957346 11.919364 8.801446 29 C 6.601106 9.015613 8.588266 12.953957 9.582885 30 C 5.881250 8.223442 7.978037 12.749058 9.107007 31 C 4.529997 6.853653 6.613917 11.493390 7.765326 32 H 6.752057 7.926355 7.005852 8.725775 7.055236 33 H 5.728213 7.641119 7.203921 11.204362 8.037742 34 H 2.513336 4.260760 3.235789 7.104857 3.817365 35 H 2.123624 4.279275 4.344737 9.821037 5.712862 36 H 3.505879 1.079794 2.212463 6.628711 2.942928 37 H 4.851330 2.753222 2.735522 4.592861 2.164170 38 H 6.887182 5.087399 4.658558 2.677283 3.413891 39 H 6.187781 5.897070 4.641222 2.680528 3.413005 40 H 3.776311 4.041972 2.689432 4.604412 2.152900 41 H 4.936077 7.198144 6.344227 9.830258 6.973203 42 H 7.667407 10.084243 9.667224 13.975339 10.656226 43 H 6.515101 8.766710 8.664275 13.628414 9.868131 44 H 3.384467 5.125386 4.981229 9.827853 6.084899 45 H 2.561720 3.913706 3.502940 8.064981 4.425886 46 H 2.773385 4.833079 4.219842 8.606665 5.114302 47 H 2.706332 4.527607 4.431544 9.476065 5.617149 48 H 3.444967 5.739173 5.430617 10.270774 6.551559 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418480 1.405495 0.000000 24 C 2.791951 2.428427 1.404406 0.000000 25 C 2.418008 2.793541 2.419392 1.388879 0.000000 26 C 8.056751 9.095739 9.048804 7.932514 6.722708 27 C 8.750230 9.656606 9.411411 8.183661 7.099954 28 C 10.136658 11.045114 10.779810 9.533765 8.472993 29 C 10.879854 11.888194 11.751624 10.562248 9.420085 30 C 10.338706 11.446346 11.472316 10.377171 9.146661 31 C 8.974916 10.105244 10.188816 9.142374 7.880412 32 H 7.853007 8.270320 7.948223 7.149446 6.671145 33 H 9.077187 10.021079 10.045284 9.113442 8.070385 34 H 5.151366 6.029387 5.857933 4.723717 3.544500 35 H 6.823584 8.092480 8.418711 7.550182 6.173290 36 H 2.938911 4.264733 5.292607 5.299381 4.299139 37 H 1.084987 2.135669 3.395987 3.876657 3.406121 38 H 2.150601 1.084567 2.158763 3.410025 3.878068 39 H 3.876519 3.410327 2.157939 1.084580 2.150671 40 H 3.398967 3.877035 3.402027 2.146155 1.083511 41 H 8.325850 9.117323 8.739218 7.458631 6.477045 42 H 11.958846 12.956538 12.792600 11.584173 10.463613 43 H 11.051377 12.211586 12.322936 11.275857 10.012695 44 H 7.057788 8.207321 8.510823 7.722682 6.491537 45 H 5.382294 6.472881 6.756914 6.020501 4.832871 46 H 6.475125 7.461046 7.339209 6.174481 4.944379 47 H 6.821373 7.976968 8.130592 7.156140 5.843103 48 H 7.863186 8.964550 8.962797 7.841127 6.558712 26 27 28 29 30 26 C 0.000000 27 C 1.398003 0.000000 28 C 2.413104 1.389598 0.000000 29 C 2.832435 2.435916 1.389677 0.000000 30 C 2.450531 2.795562 2.389660 1.394588 0.000000 31 C 1.398274 2.385146 2.727707 2.398731 1.387517 32 H 5.606444 5.549013 6.366771 7.157245 7.202418 33 H 3.048317 3.484196 3.866247 3.896511 3.500100 34 H 3.210340 3.628287 5.017470 5.900949 5.656418 35 H 2.761369 4.046216 5.003100 5.055569 4.096983 36 H 7.316958 8.354196 9.642153 10.053433 9.216255 37 H 8.363514 9.195727 10.565930 11.194061 10.529353 38 H 10.075648 10.680843 12.069849 12.882360 12.394662 39 H 8.150808 8.217725 9.517616 10.640748 10.597272 40 H 5.899673 6.162586 7.516820 8.515157 8.333523 41 H 2.150503 1.081473 2.148998 3.409460 3.876867 42 H 3.915774 3.409228 2.147410 1.083667 2.170247 43 H 3.415507 3.878865 3.389017 2.170901 1.083991 44 H 2.734130 3.974444 4.904077 4.955925 4.025584 45 H 3.465958 4.490443 5.710148 6.128752 5.424621 46 H 3.341802 3.694098 4.798985 5.511191 5.282128 47 H 4.030202 4.761190 5.692150 6.023509 5.463943 48 H 2.684676 3.214995 3.976616 4.305248 3.919638 31 32 33 34 35 31 C 0.000000 32 H 6.477583 0.000000 33 H 3.046120 4.167561 0.000000 34 H 4.450099 4.856772 4.850938 0.000000 35 H 2.821898 7.140314 4.802021 3.539157 0.000000 36 H 7.849840 8.731723 8.573000 5.297578 5.226259 37 H 9.145838 8.351158 9.286518 5.693325 6.843051 38 H 11.039752 9.043087 10.875963 7.056358 8.965221 39 H 9.436897 7.157941 9.358303 4.992329 8.083439 40 H 7.122958 6.282880 7.458578 2.743312 5.624241 41 H 3.373431 5.174472 4.031828 3.191434 4.535132 42 H 3.394563 7.929250 4.658529 6.953741 6.064364 43 H 2.135932 8.004248 4.047304 6.573884 4.562858 44 H 2.792716 5.178244 2.737727 3.622718 2.603146 45 H 4.102437 4.601855 3.819928 2.523830 3.064474 46 H 4.280622 7.315197 6.167740 2.699260 3.063323 47 H 4.465483 8.550646 6.813897 3.958687 2.528477 48 H 3.113929 7.828546 5.682562 3.792699 2.480254 36 37 38 39 40 36 H 0.000000 37 H 2.316548 0.000000 38 H 4.726683 2.461793 0.000000 39 H 6.314075 4.961174 4.304440 0.000000 40 H 4.768925 4.301891 4.961571 2.477201 0.000000 41 H 8.273868 8.882385 10.163597 7.388583 5.493512 42 H 11.118048 12.277629 13.955110 11.622682 9.539881 43 H 9.709351 11.157122 13.127389 11.550185 9.243495 44 H 6.016355 7.083060 9.019933 8.229194 6.043325 45 H 4.819486 5.504886 7.300474 6.581683 4.510117 46 H 5.846585 6.913360 8.487659 6.397299 4.062190 47 H 5.423326 7.011135 8.908823 7.570743 5.180945 48 H 6.739363 8.147109 9.956235 8.102148 5.716638 41 42 43 44 45 41 H 0.000000 42 H 4.290670 0.000000 43 H 4.960263 2.536023 0.000000 44 H 4.463129 5.952942 4.499809 0.000000 45 H 4.570960 7.184346 6.068493 1.775205 0.000000 46 H 3.532706 6.473963 6.116319 4.770485 4.395245 47 H 4.928706 6.945628 6.045091 4.950727 4.850019 48 H 3.566191 5.208675 4.621244 4.449092 4.753954 46 47 48 46 H 0.000000 47 H 1.778701 0.000000 48 H 1.773241 1.774432 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320218 0.0727384 0.0650492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.4132393917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.3545939754 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000160 0.000544 -0.000785 Rot= 1.000000 -0.000028 -0.000008 -0.000014 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48180262 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008234 0.000033170 -0.000006461 2 9 0.000003796 0.000002506 -0.000016954 3 9 0.000002468 0.000001535 -0.000002052 4 8 0.000002865 0.000029815 0.000062313 5 7 0.000010165 0.000055882 -0.000134152 6 7 0.000025516 -0.000012056 0.000077862 7 7 0.000034891 0.000048179 -0.000026899 8 7 -0.000076463 0.000031828 0.000002614 9 7 0.000008910 0.000004626 -0.000016794 10 6 -0.000016102 -0.000022480 -0.000014727 11 6 -0.000031595 -0.000013834 0.000088100 12 6 -0.000010826 -0.000014962 0.000037076 13 6 0.000004356 0.000032008 -0.000002099 14 6 0.000005694 -0.000019212 -0.000028882 15 6 -0.000035401 -0.000011854 -0.000005845 16 6 0.000012300 -0.000033856 -0.000015501 17 6 -0.000001762 -0.000031422 0.000003768 18 6 0.000037466 -0.000021672 0.000027533 19 6 -0.000033274 -0.000002175 0.000024920 20 6 -0.000004690 0.000008210 -0.000004295 21 6 -0.000016739 0.000005556 0.000003172 22 6 -0.000000546 -0.000001482 0.000008741 23 6 0.000022628 0.000001070 -0.000014806 24 6 0.000010621 -0.000003646 0.000001652 25 6 -0.000008457 -0.000001527 -0.000017290 26 6 -0.000018526 -0.000032033 -0.000021622 27 6 0.000003071 -0.000005232 -0.000006743 28 6 -0.000009281 0.000004912 0.000020672 29 6 0.000013796 0.000002214 -0.000014409 30 6 -0.000013327 0.000002826 0.000000988 31 6 -0.000007792 0.000015066 0.000000786 32 1 -0.000010112 0.000001598 -0.000003513 33 1 0.000023570 -0.000018925 -0.000005773 34 1 0.000014815 -0.000020439 -0.000024824 35 1 0.000035317 -0.000013633 0.000018899 36 1 0.000008767 0.000000348 -0.000004987 37 1 0.000009934 -0.000002140 -0.000003596 38 1 0.000000272 0.000001912 -0.000008380 39 1 -0.000008240 0.000004151 0.000001532 40 1 0.000004869 0.000000011 0.000009914 41 1 -0.000015344 0.000011354 -0.000005226 42 1 -0.000008963 -0.000004769 0.000011740 43 1 0.000011511 -0.000007021 0.000001008 44 1 0.000004796 -0.000010774 0.000022535 45 1 0.000014988 0.000015909 -0.000023931 46 1 -0.000008460 0.000011040 -0.000001832 47 1 0.000014727 -0.000008829 -0.000010261 48 1 0.000002025 -0.000011753 0.000016030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134152 RMS 0.000023770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056672 RMS 0.000015639 Search for a local minimum. Step number 9 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -8.11D-07 DEPred=-8.68D-07 R= 9.35D-01 Trust test= 9.35D-01 RLast= 1.19D-02 DXMaxT set to 3.05D-01 ITU= 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00230 0.00262 0.00359 0.00632 0.00950 Eigenvalues --- 0.01004 0.01112 0.01235 0.01378 0.01561 Eigenvalues --- 0.01652 0.01717 0.01738 0.01826 0.01997 Eigenvalues --- 0.02018 0.02024 0.02086 0.02093 0.02112 Eigenvalues --- 0.02127 0.02130 0.02130 0.02160 0.02164 Eigenvalues --- 0.02168 0.02188 0.02195 0.02206 0.02218 Eigenvalues --- 0.02226 0.02261 0.02317 0.02383 0.02469 Eigenvalues --- 0.02508 0.03090 0.03775 0.04441 0.04787 Eigenvalues --- 0.05092 0.05494 0.05544 0.05595 0.05885 Eigenvalues --- 0.06396 0.07114 0.08123 0.09632 0.12799 Eigenvalues --- 0.15420 0.15995 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16016 0.16057 0.17234 0.17320 Eigenvalues --- 0.18977 0.19250 0.21262 0.22003 0.22387 Eigenvalues --- 0.22942 0.23020 0.23472 0.23628 0.23763 Eigenvalues --- 0.23974 0.24027 0.24418 0.24805 0.24967 Eigenvalues --- 0.24999 0.25004 0.25049 0.25161 0.25370 Eigenvalues --- 0.26192 0.27494 0.28012 0.28900 0.29264 Eigenvalues --- 0.30647 0.31971 0.32276 0.34260 0.34439 Eigenvalues --- 0.34496 0.34561 0.34807 0.34993 0.35304 Eigenvalues --- 0.35341 0.35384 0.35396 0.35439 0.35509 Eigenvalues --- 0.35544 0.35743 0.35798 0.35884 0.35973 Eigenvalues --- 0.38078 0.40125 0.40571 0.41156 0.41856 Eigenvalues --- 0.42434 0.43561 0.44750 0.44776 0.45335 Eigenvalues --- 0.45974 0.46079 0.46381 0.46387 0.47185 Eigenvalues --- 0.47344 0.47554 0.47782 0.49468 0.49793 Eigenvalues --- 0.51530 0.51975 0.52843 0.55457 0.57358 Eigenvalues --- 0.60957 0.63823 1.25511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.19532942D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21024 0.02671 -0.22353 -0.05986 -0.00356 RFO-DIIS coefs: 0.02643 0.00898 0.00151 0.01308 Iteration 1 RMS(Cart)= 0.00132522 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31647 0.00001 -0.00003 0.00001 -0.00001 3.31646 R2 3.26902 0.00002 -0.00007 0.00011 0.00004 3.26906 R3 2.58105 -0.00001 -0.00005 -0.00001 -0.00005 2.58100 R4 2.54678 0.00000 0.00000 -0.00000 0.00000 2.54678 R5 2.66326 0.00002 -0.00009 0.00011 0.00002 2.66327 R6 1.84285 -0.00002 0.00017 -0.00013 0.00004 1.84289 R7 2.57148 0.00005 0.00009 0.00005 0.00014 2.57162 R8 2.55941 -0.00004 0.00000 -0.00006 -0.00006 2.55935 R9 2.73508 0.00005 -0.00006 0.00018 0.00012 2.73520 R10 2.50380 0.00000 -0.00006 0.00004 -0.00002 2.50377 R11 2.57879 0.00001 -0.00003 0.00004 0.00001 2.57880 R12 2.49791 0.00002 -0.00002 0.00004 0.00001 2.49792 R13 2.46463 -0.00005 0.00004 -0.00009 -0.00006 2.46457 R14 2.61747 -0.00001 0.00000 -0.00004 -0.00003 2.61744 R15 2.19855 -0.00001 0.00000 -0.00001 -0.00000 2.19855 R16 2.04306 -0.00001 0.00002 -0.00004 -0.00002 2.04304 R17 2.04240 -0.00002 0.00002 -0.00006 -0.00004 2.04236 R18 2.94976 0.00003 -0.00019 0.00015 -0.00004 2.94972 R19 2.06196 -0.00002 0.00003 -0.00004 -0.00001 2.06195 R20 2.06035 -0.00003 0.00001 -0.00009 -0.00007 2.06028 R21 2.97274 0.00005 0.00009 0.00003 0.00012 2.97285 R22 2.88784 0.00002 -0.00017 0.00018 0.00002 2.88786 R23 2.91133 0.00002 -0.00008 0.00008 0.00000 2.91133 R24 2.84922 -0.00000 0.00012 -0.00014 -0.00003 2.84919 R25 2.06496 -0.00004 0.00004 -0.00013 -0.00008 2.06487 R26 2.06300 -0.00001 0.00003 -0.00006 -0.00003 2.06297 R27 2.06602 -0.00001 0.00007 -0.00006 0.00001 2.06603 R28 2.06486 -0.00002 0.00003 -0.00008 -0.00004 2.06482 R29 2.59527 -0.00001 -0.00003 0.00002 -0.00001 2.59526 R30 2.04052 -0.00001 0.00001 -0.00003 -0.00002 2.04049 R31 2.78255 -0.00002 0.00002 -0.00008 -0.00006 2.78249 R32 2.70750 -0.00001 -0.00000 -0.00003 -0.00003 2.70747 R33 2.65634 -0.00000 -0.00000 -0.00001 -0.00001 2.65633 R34 2.65556 0.00000 -0.00002 0.00001 -0.00001 2.65555 R35 2.62256 -0.00000 -0.00002 -0.00000 -0.00002 2.62254 R36 2.05033 -0.00001 0.00002 -0.00004 -0.00002 2.05031 R37 2.65600 0.00000 0.00001 -0.00000 0.00001 2.65601 R38 2.04953 -0.00001 0.00001 -0.00003 -0.00002 2.04952 R39 2.65394 -0.00000 0.00000 -0.00000 -0.00000 2.65394 R40 2.62460 0.00000 -0.00001 0.00001 -0.00001 2.62460 R41 2.04956 -0.00001 0.00002 -0.00003 -0.00002 2.04954 R42 2.04754 -0.00001 0.00003 -0.00004 -0.00001 2.04753 R43 2.64184 -0.00001 0.00002 -0.00003 -0.00000 2.64184 R44 2.64235 0.00002 0.00003 -0.00000 0.00003 2.64239 R45 2.62596 -0.00001 -0.00003 -0.00001 -0.00004 2.62592 R46 2.04369 -0.00002 0.00004 -0.00009 -0.00005 2.04364 R47 2.62611 -0.00001 0.00001 -0.00002 -0.00001 2.62610 R48 2.63539 -0.00001 -0.00001 -0.00001 -0.00002 2.63537 R49 2.04783 -0.00001 0.00002 -0.00005 -0.00003 2.04780 R50 2.62203 -0.00000 -0.00000 -0.00001 -0.00001 2.62202 R51 2.04845 -0.00001 0.00002 -0.00005 -0.00003 2.04842 A1 1.55635 -0.00000 0.00006 -0.00006 -0.00000 1.55635 A2 1.86782 0.00005 -0.00023 0.00044 0.00022 1.86803 A3 1.91207 -0.00001 -0.00006 -0.00001 -0.00007 1.91200 A4 2.10221 -0.00004 -0.00019 -0.00009 -0.00027 2.10194 A5 2.26440 0.00005 0.00022 0.00013 0.00036 2.26476 A6 1.78307 -0.00002 0.00006 -0.00009 -0.00003 1.78304 A7 1.78663 -0.00003 0.00007 -0.00016 -0.00009 1.78653 A8 1.96722 0.00004 0.00002 0.00007 0.00010 1.96732 A9 2.01411 0.00002 -0.00005 0.00013 0.00008 2.01419 A10 2.12111 -0.00001 0.00003 -0.00007 -0.00003 2.12107 A11 2.14795 -0.00001 0.00002 -0.00007 -0.00005 2.14790 A12 1.92881 0.00003 -0.00001 0.00013 0.00011 1.92893 A13 2.14226 -0.00001 0.00014 -0.00008 0.00007 2.14233 A14 2.21211 -0.00002 -0.00013 -0.00005 -0.00018 2.21192 A15 1.95492 0.00003 -0.00018 0.00027 0.00008 1.95501 A16 1.90891 -0.00000 0.00015 0.00008 0.00024 1.90915 A17 1.85731 -0.00002 -0.00019 -0.00012 -0.00031 1.85700 A18 1.92375 -0.00000 0.00011 -0.00003 0.00008 1.92383 A19 1.91597 0.00000 0.00013 -0.00014 -0.00001 1.91597 A20 1.90125 -0.00000 -0.00003 -0.00007 -0.00010 1.90115 A21 1.91874 -0.00004 0.00002 -0.00025 -0.00022 1.91852 A22 1.92488 0.00001 0.00018 -0.00006 0.00012 1.92501 A23 1.86759 0.00002 -0.00044 0.00066 0.00021 1.86780 A24 1.91618 0.00005 -0.00006 0.00018 0.00011 1.91629 A25 1.90679 0.00001 0.00022 -0.00005 0.00017 1.90696 A26 1.92908 -0.00006 0.00008 -0.00047 -0.00039 1.92868 A27 1.93787 0.00001 0.00001 0.00018 0.00019 1.93806 A28 1.92619 0.00005 0.00023 0.00003 0.00027 1.92646 A29 1.88499 -0.00003 0.00008 -0.00024 -0.00016 1.88483 A30 1.91509 -0.00003 -0.00010 0.00000 -0.00010 1.91499 A31 1.90611 0.00001 -0.00022 0.00015 -0.00007 1.90604 A32 1.89269 -0.00001 -0.00000 -0.00013 -0.00013 1.89256 A33 1.91523 -0.00001 0.00015 -0.00017 -0.00002 1.91521 A34 1.93006 0.00003 -0.00009 0.00022 0.00013 1.93019 A35 1.92708 0.00001 0.00005 0.00001 0.00006 1.92714 A36 1.90220 -0.00001 -0.00008 -0.00001 -0.00009 1.90211 A37 1.89441 -0.00000 0.00004 -0.00008 -0.00004 1.89437 A38 1.89424 -0.00001 -0.00007 0.00003 -0.00004 1.89420 A39 1.98100 -0.00001 -0.00007 0.00002 -0.00004 1.98095 A40 2.13881 -0.00000 -0.00014 0.00013 -0.00001 2.13880 A41 2.16334 0.00001 0.00020 -0.00015 0.00005 2.16339 A42 1.93165 -0.00000 -0.00002 0.00003 0.00001 1.93167 A43 2.10994 0.00001 -0.00007 0.00006 -0.00001 2.10993 A44 2.24129 -0.00000 0.00009 -0.00008 0.00000 2.24130 A45 1.98847 -0.00002 0.00000 -0.00007 -0.00006 1.98841 A46 2.08386 0.00001 0.00005 0.00001 0.00006 2.08393 A47 2.21080 0.00001 -0.00006 0.00006 0.00000 2.21080 A48 2.11836 -0.00001 0.00002 -0.00005 -0.00003 2.11833 A49 2.09344 0.00000 -0.00002 0.00001 -0.00001 2.09344 A50 2.07138 0.00001 -0.00001 0.00004 0.00003 2.07141 A51 2.11042 -0.00000 0.00000 -0.00003 -0.00002 2.11040 A52 2.09643 0.00000 0.00002 0.00000 0.00002 2.09645 A53 2.07615 0.00000 -0.00002 0.00002 0.00000 2.07615 A54 2.09354 0.00000 0.00001 -0.00001 0.00001 2.09355 A55 2.10118 -0.00000 -0.00003 0.00000 -0.00003 2.10115 A56 2.08842 0.00000 0.00002 0.00000 0.00002 2.08844 A57 2.09617 -0.00001 0.00002 -0.00005 -0.00002 2.09615 A58 2.09974 0.00001 0.00000 0.00001 0.00002 2.09976 A59 2.08727 0.00000 -0.00003 0.00003 0.00000 2.08728 A60 2.09486 -0.00000 0.00001 -0.00002 -0.00001 2.09485 A61 2.08866 0.00000 0.00001 0.00002 0.00002 2.08868 A62 2.09967 -0.00000 -0.00002 0.00000 -0.00002 2.09965 A63 2.10884 -0.00000 0.00001 -0.00002 -0.00001 2.10882 A64 2.08065 0.00001 0.00001 0.00003 0.00004 2.08069 A65 2.09368 -0.00000 -0.00002 -0.00001 -0.00003 2.09365 A66 2.10451 -0.00001 -0.00018 0.00022 0.00004 2.10455 A67 2.13484 0.00002 0.00018 -0.00019 -0.00001 2.13483 A68 2.04331 -0.00001 0.00000 -0.00004 -0.00003 2.04327 A69 2.09291 0.00001 0.00002 -0.00000 0.00002 2.09293 A70 2.09011 -0.00001 -0.00004 0.00002 -0.00002 2.09009 A71 2.10010 -0.00000 0.00002 -0.00002 0.00000 2.10010 A72 2.07176 -0.00000 -0.00001 0.00000 -0.00001 2.07175 A73 2.07452 -0.00001 0.00004 -0.00004 -0.00000 2.07452 A74 2.13691 0.00001 -0.00003 0.00004 0.00001 2.13692 A75 2.06379 -0.00000 0.00002 -0.00003 -0.00001 2.06378 A76 2.09435 0.00001 0.00006 0.00002 0.00008 2.09443 A77 2.12504 -0.00001 -0.00007 0.00001 -0.00007 2.12497 A78 2.07919 0.00000 0.00002 -0.00001 0.00001 2.07920 A79 2.12569 -0.00000 -0.00006 0.00001 -0.00005 2.12563 A80 2.07831 0.00000 0.00004 0.00001 0.00004 2.07835 A81 2.08223 0.00002 0.00006 -0.00004 0.00002 2.08225 A82 2.05065 -0.00002 -0.00002 -0.00000 -0.00002 2.05063 A83 2.15026 -0.00000 -0.00004 0.00004 0.00001 2.15026 A84 3.13912 0.00004 -0.00007 0.00202 0.00195 3.14107 A85 3.14465 -0.00001 0.00001 -0.00044 -0.00043 3.14422 D1 -0.00007 -0.00001 -0.00005 -0.00030 -0.00035 -0.00042 D2 3.13244 -0.00001 -0.00026 -0.00016 -0.00042 3.13202 D3 0.00712 0.00001 0.00020 0.00012 0.00032 0.00744 D4 -3.11028 0.00000 0.00002 -0.00004 -0.00003 -3.11031 D5 1.16280 0.00002 0.00102 0.00026 0.00129 1.16408 D6 -0.95255 -0.00002 0.00097 0.00024 0.00121 -0.95134 D7 -3.05157 0.00003 0.00104 0.00044 0.00148 -3.05009 D8 0.01127 -0.00001 -0.00027 0.00006 -0.00022 0.01105 D9 3.06061 0.00000 -0.00042 0.00037 -0.00004 3.06057 D10 -0.01364 0.00001 0.00028 -0.00014 0.00014 -0.01350 D11 3.12912 -0.00001 0.00044 -0.00053 -0.00010 3.12902 D12 -3.05176 -0.00000 0.00046 -0.00048 -0.00001 -3.05178 D13 0.09100 -0.00002 0.00062 -0.00087 -0.00025 0.09074 D14 -1.58196 -0.00001 -0.00109 -0.00034 -0.00142 -1.58338 D15 2.56315 -0.00002 -0.00121 -0.00053 -0.00175 2.56140 D16 0.51192 -0.00001 -0.00115 -0.00043 -0.00158 0.51034 D17 1.44650 0.00000 -0.00128 0.00003 -0.00124 1.44525 D18 -0.69158 -0.00001 -0.00140 -0.00016 -0.00157 -0.69315 D19 -2.74281 0.00001 -0.00134 -0.00006 -0.00140 -2.74421 D20 -0.00575 0.00001 0.00019 0.00004 0.00024 -0.00551 D21 3.12860 0.00000 0.00019 -0.00018 0.00001 3.12861 D22 -0.00205 -0.00000 -0.00004 -0.00012 -0.00016 -0.00220 D23 -3.13627 0.00000 -0.00003 0.00010 0.00007 -3.13620 D24 0.00930 -0.00000 -0.00015 0.00015 0.00001 0.00930 D25 -3.13352 0.00002 -0.00031 0.00057 0.00026 -3.13326 D26 -0.00704 0.00001 -0.00012 0.00040 0.00028 -0.00676 D27 -3.13940 0.00001 0.00010 0.00026 0.00035 -3.13905 D28 0.01286 -0.00000 0.00029 -0.00032 -0.00003 0.01283 D29 -3.13891 0.00000 0.00002 0.00001 0.00003 -3.13889 D30 0.90628 -0.00001 -0.00028 0.00026 -0.00002 0.90626 D31 3.02685 0.00002 -0.00008 0.00014 0.00006 3.02691 D32 -1.13822 -0.00002 0.00011 -0.00036 -0.00025 -1.13847 D33 3.03590 0.00000 -0.00013 0.00052 0.00040 3.03630 D34 -1.12672 0.00002 0.00007 0.00041 0.00048 -1.12624 D35 0.99140 -0.00001 0.00027 -0.00010 0.00017 0.99157 D36 -1.15298 -0.00000 -0.00002 0.00034 0.00032 -1.15266 D37 0.96758 0.00002 0.00018 0.00022 0.00040 0.96798 D38 3.08570 -0.00001 0.00038 -0.00028 0.00009 3.08579 D39 -1.01865 -0.00000 -0.00007 -0.00026 -0.00033 -1.01897 D40 1.10891 -0.00000 -0.00003 -0.00012 -0.00015 1.10876 D41 -3.10803 -0.00001 0.00015 -0.00040 -0.00025 -3.10828 D42 -3.13552 0.00001 -0.00017 -0.00003 -0.00020 -3.13572 D43 -1.00797 0.00001 -0.00013 0.00011 -0.00002 -1.00799 D44 1.05828 0.00000 0.00004 -0.00017 -0.00012 1.05816 D45 1.04297 0.00000 -0.00045 0.00022 -0.00023 1.04275 D46 -3.11266 -0.00000 -0.00041 0.00036 -0.00005 -3.11270 D47 -1.04641 -0.00000 -0.00024 0.00008 -0.00015 -1.04656 D48 -0.03533 0.00001 0.00051 -0.00020 0.00030 -0.03502 D49 -3.14091 0.00001 0.00014 0.00017 0.00031 -3.14060 D50 2.04124 -0.00002 0.00040 -0.00015 0.00025 2.04148 D51 -1.06435 -0.00002 0.00004 0.00022 0.00026 -1.06409 D52 -2.13167 0.00001 0.00051 -0.00027 0.00025 -2.13142 D53 1.04593 0.00001 0.00015 0.00010 0.00025 1.04618 D54 0.99700 0.00002 0.00018 -0.00048 -0.00030 0.99671 D55 3.09600 0.00002 0.00012 -0.00047 -0.00035 3.09565 D56 -1.09045 0.00002 0.00001 -0.00028 -0.00027 -1.09073 D57 -1.13701 -0.00003 -0.00005 -0.00064 -0.00069 -1.13770 D58 0.96198 -0.00003 -0.00011 -0.00062 -0.00074 0.96125 D59 3.05872 -0.00002 -0.00023 -0.00044 -0.00066 3.05805 D60 3.07374 -0.00000 0.00015 -0.00057 -0.00043 3.07332 D61 -1.11045 -0.00000 0.00009 -0.00056 -0.00047 -1.11092 D62 0.98629 0.00001 -0.00003 -0.00037 -0.00040 0.98588 D63 2.35804 -0.00001 -0.00030 -0.00048 -0.00078 2.35727 D64 -0.79359 -0.00001 -0.00053 -0.00032 -0.00085 -0.79444 D65 -1.78419 0.00001 -0.00020 -0.00023 -0.00043 -1.78462 D66 1.34736 0.00001 -0.00043 -0.00008 -0.00051 1.34686 D67 0.29651 -0.00000 -0.00053 -0.00013 -0.00066 0.29585 D68 -2.85512 -0.00000 -0.00076 0.00003 -0.00073 -2.85585 D69 -0.01263 -0.00001 -0.00032 0.00008 -0.00024 -0.01287 D70 3.14002 -0.00001 -0.00003 -0.00027 -0.00030 3.13972 D71 3.10246 0.00000 -0.00011 0.00026 0.00015 3.10261 D72 -0.02807 0.00000 0.00017 -0.00009 0.00008 -0.02799 D73 2.88479 -0.00000 -0.00007 -0.00037 -0.00044 2.88436 D74 -0.25735 -0.00000 -0.00006 -0.00035 -0.00041 -0.25776 D75 -0.26840 -0.00000 -0.00037 -0.00000 -0.00037 -0.26877 D76 2.87264 -0.00000 -0.00036 0.00001 -0.00035 2.87230 D77 3.12920 -0.00000 -0.00006 0.00002 -0.00003 3.12917 D78 -0.03326 -0.00000 -0.00007 -0.00002 -0.00009 -0.03334 D79 -0.01185 -0.00000 -0.00007 0.00001 -0.00006 -0.01191 D80 3.10888 -0.00000 -0.00008 -0.00004 -0.00011 3.10876 D81 -3.13236 0.00000 0.00007 -0.00003 0.00003 -3.13232 D82 0.00276 0.00000 0.00008 0.00002 0.00010 0.00286 D83 0.00870 0.00000 0.00008 -0.00002 0.00006 0.00876 D84 -3.13936 0.00000 0.00009 0.00003 0.00012 -3.13924 D85 0.00637 -0.00000 0.00001 -0.00000 0.00001 0.00638 D86 3.13812 -0.00000 0.00000 -0.00001 -0.00001 3.13812 D87 -3.11459 0.00000 0.00002 0.00005 0.00007 -3.11453 D88 0.01716 0.00000 0.00001 0.00004 0.00005 0.01721 D89 3.14115 0.00000 0.00000 0.00007 0.00008 3.14122 D90 0.00240 0.00000 0.00003 0.00000 0.00004 0.00244 D91 0.00932 0.00000 0.00001 0.00008 0.00010 0.00942 D92 -3.12942 0.00000 0.00005 0.00001 0.00006 -3.12937 D93 3.13895 -0.00000 0.00001 -0.00008 -0.00008 3.13887 D94 -0.00075 -0.00000 0.00001 -0.00007 -0.00006 -0.00081 D95 -0.00549 -0.00000 -0.00003 -0.00001 -0.00004 -0.00554 D96 3.13799 -0.00000 -0.00002 -0.00000 -0.00002 3.13797 D97 -0.00014 0.00000 -0.00003 0.00002 -0.00001 -0.00014 D98 -3.13520 -0.00000 -0.00004 -0.00003 -0.00007 -3.13528 D99 3.13955 -0.00000 -0.00004 0.00001 -0.00003 3.13952 D100 0.00448 -0.00000 -0.00005 -0.00004 -0.00009 0.00439 D101 -3.10855 0.00000 -0.00035 0.00037 0.00002 -3.10853 D102 0.02072 0.00000 -0.00025 0.00021 -0.00004 0.02069 D103 -0.00113 0.00000 -0.00001 0.00002 0.00001 -0.00111 D104 3.12814 -0.00000 0.00010 -0.00014 -0.00004 3.12810 D105 -0.02569 -0.00000 0.00038 -0.00026 0.00012 -0.02557 D106 3.10593 0.00000 0.00037 -0.00027 0.00011 3.10604 D107 -3.13247 -0.00000 0.00004 0.00009 0.00013 -3.13235 D108 -0.00085 0.00000 0.00003 0.00008 0.00011 -0.00073 D109 -3.14110 -0.00000 -0.00004 -0.00002 -0.00006 -3.14116 D110 0.00238 -0.00000 -0.00002 -0.00011 -0.00013 0.00226 D111 0.01289 0.00000 -0.00015 0.00014 -0.00001 0.01288 D112 -3.12682 -0.00000 -0.00012 0.00005 -0.00007 -3.12688 D113 -3.14129 0.00000 0.00005 0.00001 0.00005 -3.14124 D114 -0.00173 0.00000 -0.00000 0.00006 0.00006 -0.00167 D115 -0.00159 0.00000 0.00002 0.00009 0.00012 -0.00147 D116 3.13797 0.00000 -0.00002 0.00014 0.00012 3.13809 D117 -0.00039 0.00000 -0.00000 0.00001 0.00001 -0.00038 D118 3.14122 -0.00000 -0.00007 -0.00002 -0.00009 3.14113 D119 -3.13991 -0.00000 0.00004 -0.00004 0.00000 -3.13991 D120 0.00170 -0.00000 -0.00002 -0.00007 -0.00009 0.00160 D121 3.13342 0.00000 -0.00003 -0.00011 -0.00014 3.13328 D122 0.00162 -0.00000 -0.00002 -0.00010 -0.00012 0.00150 D123 -0.00819 0.00000 0.00003 -0.00008 -0.00005 -0.00824 D124 -3.13998 -0.00000 0.00004 -0.00007 -0.00003 -3.14002 Item Value Threshold Converged? Maximum Force 0.000057 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.006881 0.000006 NO RMS Displacement 0.001325 0.000004 NO Predicted change in Energy=-2.572378D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.013269 7.922589 6.659349 2 9 0 -2.047653 10.794615 2.837029 3 9 0 2.375905 9.524743 -0.065192 4 8 0 1.080870 8.394813 4.428271 5 7 0 1.118842 11.148162 5.103852 6 7 0 2.119584 10.851673 5.977068 7 7 0 2.782137 12.460037 4.513090 8 7 0 -0.512478 7.355655 6.483484 9 7 0 3.790497 4.322763 12.032115 10 6 0 3.086224 11.666619 5.580922 11 6 0 1.540541 12.099874 4.237438 12 6 0 -0.117478 10.395738 5.122703 13 6 0 -0.068581 9.165861 4.162759 14 6 0 -1.365031 8.294080 4.347328 15 6 0 -1.342654 7.065759 3.417704 16 6 0 -1.496074 7.845026 5.780651 17 6 0 -2.219518 7.246304 8.039640 18 6 0 -0.892455 7.015993 7.771395 19 6 0 3.000172 4.783611 11.313397 20 6 0 0.106250 6.451817 8.694619 21 6 0 -0.135517 6.376635 10.077297 22 6 0 0.806492 5.829636 10.937162 23 6 0 2.025199 5.348532 10.428520 24 6 0 2.281232 5.428489 9.049968 25 6 0 1.330637 5.974272 8.197052 26 6 0 0.045560 9.656682 2.720042 27 6 0 1.172195 9.349730 1.951353 28 6 0 1.279593 9.836138 0.654127 29 6 0 0.300073 10.632556 0.073221 30 6 0 -0.828769 10.947231 0.829222 31 6 0 -0.932977 10.457678 2.123311 32 1 0 4.042965 11.695274 6.083583 33 1 0 0.916550 12.485903 3.443915 34 1 0 0.968878 8.012283 5.318314 35 1 0 -2.228364 8.916494 4.099913 36 1 0 -2.766468 7.038637 8.947191 37 1 0 -1.060069 6.766262 10.490293 38 1 0 0.612346 5.778851 12.002992 39 1 0 3.222626 5.060720 8.656500 40 1 0 1.526920 6.030047 7.132936 41 1 0 1.961654 8.743664 2.374392 42 1 0 0.425963 10.993207 -0.940870 43 1 0 -1.627357 11.564147 0.433399 44 1 0 -0.945516 11.052797 4.852137 45 1 0 -0.255922 10.056859 6.149661 46 1 0 -0.445826 6.473897 3.610467 47 1 0 -2.223968 6.440789 3.585028 48 1 0 -1.333324 7.379865 2.371210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877610 0.000000 3 F 8.765247 5.440895 0.000000 4 O 4.686436 4.251913 4.810932 0.000000 5 N 5.467928 3.910265 5.561898 2.835275 0.000000 6 N 5.949052 5.218139 6.191555 3.084454 1.360845 7 N 7.666916 5.376772 5.453589 4.407669 2.199219 8 N 2.570272 5.242122 7.478827 2.800448 4.352895 9 N 9.387044 12.669589 13.244112 9.041135 10.085864 10 C 7.237719 5.886088 6.080361 4.006839 2.089734 11 C 6.637210 4.066938 5.083479 3.738340 1.354348 12 C 4.106501 3.018110 5.821499 2.433511 1.447406 13 C 4.055845 2.885676 4.896925 1.409344 2.495024 14 C 2.863588 2.999943 5.914344 2.449312 3.858463 15 C 3.746115 3.839085 5.657282 2.942975 5.056488 16 C 1.754995 4.203478 7.210240 2.961730 4.266914 17 C 1.729914 6.299778 9.591532 5.025298 5.915064 18 C 2.560549 6.321426 8.853705 4.119664 5.313748 19 C 8.226470 11.552555 12.342623 8.008087 9.088749 20 C 4.004609 7.603326 9.556595 4.788199 5.997884 21 C 4.727980 8.694613 10.912740 6.120795 7.005429 22 C 6.104974 9.920147 11.711903 7.001506 7.900113 23 C 6.798425 10.192089 11.299634 6.795188 7.925231 24 C 6.321972 9.280903 9.993718 5.621390 7.045399 25 C 5.002997 7.961055 9.053348 4.486102 6.031739 26 C 5.280309 2.385397 3.633929 2.362674 3.009817 27 C 6.459107 3.638618 2.354995 2.656186 3.629801 28 C 7.625813 4.093203 1.347697 4.044882 4.641907 29 C 7.854887 3.629975 2.357008 4.958185 5.122839 30 C 6.921769 2.353775 3.618478 4.807776 4.701704 31 C 5.597315 1.365805 4.075367 3.691048 3.683796 32 H 8.022163 6.960383 6.730358 4.733614 3.132044 33 H 6.826883 3.466305 4.817885 4.211053 2.141463 34 H 4.202846 4.795582 5.766229 0.975217 3.146780 35 H 2.855632 2.270434 6.238378 3.366155 4.146326 36 H 2.465056 7.208200 10.669947 6.087846 6.837769 37 H 4.452888 8.704907 11.438243 6.632037 7.277531 38 H 6.804058 10.781853 12.758640 8.027401 8.756950 39 H 7.145998 9.722122 9.834244 5.794931 7.355554 40 H 4.941590 7.343943 8.046535 3.620261 5.520762 41 H 6.617015 4.527138 2.594852 2.261835 3.733885 42 H 8.889339 4.520038 2.593352 6.000686 6.086277 43 H 7.344669 2.558567 4.520384 5.773922 5.433947 44 H 4.164111 2.311282 6.127553 3.369092 2.081833 45 H 3.523898 3.837723 6.770086 2.740911 2.043192 46 H 4.241008 4.672543 5.547999 2.586411 5.150450 47 H 3.502881 4.421130 6.632776 3.930805 5.969972 48 H 4.637338 3.519627 4.928990 3.330158 5.261228 6 7 8 9 10 6 N 0.000000 7 N 2.273553 0.000000 8 N 4.405263 6.386834 0.000000 9 N 9.059923 11.125096 7.648617 0.000000 10 C 1.324939 1.364642 5.687678 9.800312 0.000000 11 C 2.218020 1.321840 5.636242 11.238450 2.093274 12 C 2.437676 3.611195 3.354079 9.994662 3.476897 13 C 3.304806 4.370459 2.976517 10.013733 4.268228 14 C 4.619510 5.880618 2.484079 10.070093 5.719217 15 C 5.733287 6.878372 3.189395 10.396218 6.742580 16 C 4.706537 6.419356 1.304193 8.912630 5.970086 17 C 6.006720 8.039658 2.312480 7.785065 7.330441 18 C 5.196578 7.331902 1.385088 6.880208 6.500490 19 C 8.128543 10.257643 6.502475 1.163422 8.957928 20 C 5.549534 7.793861 2.467564 5.407904 6.765317 21 C 6.474821 8.745335 3.743805 4.842860 7.653818 22 C 7.179665 9.441085 4.889138 3.517652 8.243595 23 C 7.078763 9.281097 5.102123 2.596150 8.033878 24 C 6.235364 8.383128 4.255071 3.520471 7.183074 25 C 5.416622 7.598919 2.870820 4.846247 6.506077 26 C 4.042005 4.308442 4.446305 11.366176 4.633586 27 C 4.399973 4.339172 5.230168 11.564932 4.712244 28 C 5.483667 4.902456 6.583746 12.890328 5.557687 29 C 6.181751 5.404883 7.244983 13.964659 6.258330 30 C 5.933147 5.375696 6.705977 13.810359 6.198656 31 C 4.932019 4.850006 5.367539 12.575086 5.437885 32 H 2.102951 2.154297 6.304306 9.476429 1.081130 33 H 3.245745 2.150399 6.131928 12.192358 3.153650 34 H 3.133723 4.870196 1.995794 8.163897 4.231583 35 H 5.115982 6.150815 3.325942 10.965805 6.164529 36 H 6.872727 8.935315 3.354225 7.738638 8.185597 37 H 6.868040 9.105415 4.086779 5.645874 8.081285 38 H 8.019790 10.268635 5.849488 3.495953 9.056979 39 H 6.475430 8.491865 4.892825 3.501690 7.288051 40 H 4.993531 7.055773 2.517572 5.660438 6.050712 41 H 4.177070 4.365620 4.993249 10.777785 4.482204 42 H 7.123641 6.119545 8.320666 14.970413 7.075609 43 H 6.729001 6.073725 7.453716 14.707855 6.980354 44 H 3.271202 3.998834 4.064194 10.921322 4.142805 45 H 2.510885 4.205167 2.733818 9.157326 3.752963 46 H 5.598843 6.860637 3.006021 9.669435 6.581977 47 H 6.636580 7.883764 3.488155 10.583625 7.713043 48 H 6.080974 6.879885 4.193467 11.354845 6.943408 11 12 13 14 15 11 C 0.000000 12 C 2.537086 0.000000 13 C 3.347130 1.560923 0.000000 14 C 4.789415 2.564091 1.573166 0.000000 15 C 5.858932 3.936602 2.566865 1.540608 0.000000 16 C 5.450346 2.973139 2.529807 1.507726 2.492853 17 C 7.221629 4.779751 4.831298 3.932067 4.707842 18 C 6.652380 4.363350 4.280532 3.685250 4.377189 19 C 10.282384 8.918542 8.930453 8.938932 9.295715 20 C 7.336498 5.325707 5.285297 4.945457 5.506549 21 C 8.346771 6.379773 6.539574 6.166104 6.803106 22 C 9.205488 7.450566 7.601887 7.363077 7.917644 23 C 9.173059 7.630009 7.629920 7.559815 7.965102 24 C 8.259325 6.771320 6.585923 6.604670 6.894607 25 C 7.296958 5.576559 5.331001 5.241040 5.583905 26 C 3.241396 2.519041 1.528190 2.548433 3.021052 27 C 3.595157 3.579783 2.542370 3.645903 3.700158 28 C 4.246494 4.715202 3.818028 4.797052 4.710470 29 C 4.586119 5.072249 4.360208 5.148692 5.158115 30 C 4.307917 4.386805 3.855338 4.438903 4.693627 31 C 3.644809 3.108895 2.564238 3.132743 3.653546 32 H 3.135933 4.463336 5.195412 6.620356 7.585790 33 H 1.080769 2.873384 3.536933 4.857278 5.872193 34 H 4.266555 2.626650 1.934521 2.543492 3.138695 35 H 4.935328 2.773103 2.175039 1.092684 2.162201 36 H 8.145442 5.737071 5.890202 4.969799 5.709922 37 H 8.620255 6.547717 6.839505 6.337448 7.084566 38 H 10.055879 8.317851 8.567657 8.297324 8.898614 39 H 8.479812 7.218479 6.919389 7.076028 7.232355 40 H 6.725094 5.079796 4.604444 4.609645 4.807297 41 H 3.861660 3.821695 2.738313 3.893769 3.849976 42 H 5.411273 6.117125 5.443417 6.201450 6.127807 43 H 4.979286 5.063052 4.699966 5.106956 5.405795 44 H 2.766714 1.091137 2.191982 2.835727 4.255794 45 H 3.325325 1.090251 2.185579 2.754255 4.194193 46 H 5.999197 4.216100 2.773808 2.168171 1.091677 47 H 6.828060 4.737443 3.522142 2.180266 1.093298 48 H 5.832701 4.259635 2.828251 2.177576 1.092656 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239355 1.373351 0.000000 19 C 7.758851 6.635322 5.716804 0.000000 20 C 3.605508 2.543502 1.472430 4.244489 0.000000 21 C 4.740090 3.041616 2.509765 3.728030 1.405667 22 C 5.996100 4.422592 3.783642 2.459258 2.430318 23 C 6.343070 5.227419 4.284092 1.432730 2.811763 24 C 5.549426 4.958020 3.771897 2.460865 2.429818 25 C 4.162812 3.774445 2.491687 3.730500 1.405256 26 C 3.876347 6.264074 5.776615 10.311271 6.780149 27 C 4.903807 7.279790 6.601666 10.575387 7.416588 28 C 6.160366 8.573028 7.957796 11.920926 8.802266 29 C 6.600851 9.015479 8.588570 12.955395 9.583562 30 C 5.880954 8.223209 7.978248 12.750252 9.107551 31 C 4.529809 6.853543 6.614203 11.494450 7.765888 32 H 6.752565 7.927053 7.007335 8.729803 7.057555 33 H 5.728772 7.642578 7.205518 11.206941 8.039694 34 H 2.513508 4.261244 3.236473 7.105737 3.818196 35 H 2.123481 4.279142 4.344690 9.821031 5.712826 36 H 3.505872 1.079783 2.212450 6.628590 2.942900 37 H 4.851243 2.753264 2.735483 4.592816 2.164167 38 H 6.887092 5.087340 4.658472 2.677266 3.413846 39 H 6.187811 5.896967 4.641163 2.680555 3.412975 40 H 3.776415 4.041928 2.689441 4.604382 2.152916 41 H 4.936197 7.198563 6.344953 9.831905 6.974264 42 H 7.667081 10.084017 9.667472 13.976863 10.656880 43 H 6.514768 8.766375 8.664408 13.629529 9.868591 44 H 3.384531 5.125684 4.982034 9.829498 6.086042 45 H 2.562490 3.914964 3.504577 8.066812 4.427676 46 H 2.773574 4.833235 4.219794 8.606224 5.114086 47 H 2.706006 4.526857 4.430514 9.474469 5.615867 48 H 3.444873 5.738839 5.430356 10.270464 6.551271 21 22 23 24 25 21 C 0.000000 22 C 1.387789 0.000000 23 C 2.418480 1.405498 0.000000 24 C 2.791963 2.428431 1.404405 0.000000 25 C 2.418020 2.793537 2.419384 1.388876 0.000000 26 C 8.057338 9.096503 9.049849 7.933714 6.723779 27 C 8.751020 9.657617 9.412734 8.185134 7.101237 28 C 10.137397 11.046117 10.781155 9.535240 8.474216 29 C 10.880447 11.889059 11.752837 10.563583 9.421162 30 C 10.339141 11.447022 11.473320 10.378308 9.147582 31 C 8.975341 10.105865 10.189734 9.143438 7.881320 32 H 7.854768 8.272708 7.951792 7.153722 6.674829 33 H 9.079193 10.023310 10.047679 9.115770 8.072491 34 H 5.151985 6.030072 5.858804 4.724775 3.545629 35 H 6.823489 8.092405 8.418694 7.550210 6.173305 36 H 2.938927 4.264706 5.292529 5.299285 4.299052 37 H 1.084975 2.135652 3.395976 3.876656 3.406123 38 H 2.150569 1.084557 2.158770 3.410027 3.878055 39 H 3.876521 3.410330 2.157944 1.084571 2.150650 40 H 3.398982 3.877024 3.402003 2.146129 1.083504 41 H 8.326806 9.118497 8.740706 7.460283 6.478509 42 H 11.959431 12.957427 12.793864 11.585549 10.464691 43 H 11.051725 12.212178 12.323858 11.276907 10.013528 44 H 7.058674 8.208439 8.512334 7.724411 6.493130 45 H 5.383760 6.474435 6.758734 6.022519 4.834924 46 H 6.475001 7.460820 7.338818 6.173969 4.943906 47 H 6.820212 7.975655 8.129073 7.154519 5.841542 48 H 7.862886 8.964238 8.962490 7.840835 6.558415 26 27 28 29 30 26 C 0.000000 27 C 1.398001 0.000000 28 C 2.413099 1.389577 0.000000 29 C 2.832449 2.435902 1.389673 0.000000 30 C 2.450544 2.795540 2.389639 1.394577 0.000000 31 C 1.398291 2.385135 2.727687 2.398721 1.387511 32 H 5.607897 5.551416 6.369584 7.159823 7.204281 33 H 3.047475 3.482624 3.864708 3.895705 3.500039 34 H 3.210543 3.628571 5.017732 5.901198 5.656625 35 H 2.760916 4.045714 5.002494 5.054910 4.096362 36 H 7.317039 8.354398 9.642175 10.053222 9.215921 37 H 8.363836 9.196239 10.566377 11.194356 10.529497 38 H 10.076308 10.681762 12.070772 12.883144 12.395245 39 H 8.152188 8.219421 9.519348 10.642338 10.598637 40 H 5.900893 6.164002 7.518142 8.516326 8.334553 41 H 2.150464 1.081445 2.148958 3.409421 3.876818 42 H 3.915773 3.409228 2.147442 1.083650 2.170183 43 H 3.415525 3.878830 3.388966 2.170847 1.083976 44 H 2.734447 3.974881 4.904554 4.956423 4.025993 45 H 3.466024 4.490583 5.710291 6.128922 5.424757 46 H 3.341323 3.693381 4.798091 5.510256 5.281352 47 H 4.030004 4.760752 5.691530 6.022830 5.463430 48 H 2.684568 3.214697 3.976052 4.304503 3.918980 31 32 33 34 35 31 C 0.000000 32 H 6.478842 0.000000 33 H 3.046053 4.167422 0.000000 34 H 4.450287 4.857991 4.850710 0.000000 35 H 2.821388 7.140457 4.802239 3.538990 0.000000 36 H 7.849642 8.732291 8.574577 5.298070 5.226089 37 H 9.145988 8.351959 9.288313 5.693730 6.842906 38 H 11.040269 9.045032 10.878183 7.056929 8.965104 39 H 9.438155 7.163112 9.360682 4.993455 8.083487 40 H 7.123998 6.287004 7.460529 2.744726 5.624318 41 H 3.373392 5.177060 4.029947 3.191739 4.534705 42 H 3.394513 7.932121 4.657807 6.953996 6.063637 43 H 2.135940 8.005893 4.047753 6.574083 4.562303 44 H 2.792994 5.178241 2.739374 3.623114 2.602946 45 H 4.102506 4.600999 3.820472 2.524196 3.064706 46 H 4.280124 7.316305 6.166686 2.699029 3.063214 47 H 4.465274 8.551423 6.813675 3.958300 2.528684 48 H 3.113626 7.830004 5.681924 3.792823 2.480069 36 37 38 39 40 36 H 0.000000 37 H 2.316712 0.000000 38 H 4.726665 2.461749 0.000000 39 H 6.313946 4.961164 4.304449 0.000000 40 H 4.768853 4.301903 4.961551 2.477149 0.000000 41 H 8.274295 8.883062 10.164678 7.390468 5.495130 42 H 11.117734 12.277901 13.955924 11.624339 9.541038 43 H 9.708886 11.157179 13.127886 11.551463 9.244432 44 H 6.016545 7.083524 9.020874 8.231135 6.045080 45 H 4.820652 5.505976 7.301830 6.583764 4.512268 46 H 5.846788 6.913377 8.487478 6.396644 4.061590 47 H 5.422593 7.010227 8.907578 7.569003 5.179336 48 H 6.738981 8.146821 9.955907 8.101851 5.716383 41 42 43 44 45 41 H 0.000000 42 H 4.290659 0.000000 43 H 4.960200 2.535885 0.000000 44 H 4.463513 5.953439 4.500181 0.000000 45 H 4.571081 7.184522 6.068641 1.775106 0.000000 46 H 3.532094 6.472932 6.115588 4.770509 4.395587 47 H 4.928317 6.944811 6.044626 4.950820 4.850413 48 H 3.566069 5.207803 4.620583 4.449250 4.754344 46 47 48 46 H 0.000000 47 H 1.778633 0.000000 48 H 1.773186 1.774391 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320020 0.0727168 0.0650417 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2663483873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.2077093481 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.001650 0.000505 -0.000475 Rot= 1.000000 -0.000015 -0.000022 0.000036 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. SCF Done: E(RB3LYP) = -1795.48180276 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000022777 0.000002821 -0.000001531 2 9 -0.000013457 0.000002237 -0.000010164 3 9 0.000002223 0.000001058 -0.000002698 4 8 -0.000001071 -0.000007642 0.000040623 5 7 0.000020107 0.000022852 -0.000079371 6 7 0.000019308 -0.000016959 0.000022450 7 7 0.000019549 0.000007880 -0.000009990 8 7 -0.000008388 0.000012568 -0.000032499 9 7 -0.000036304 0.000000547 0.000039706 10 6 -0.000003536 0.000004183 0.000018639 11 6 -0.000045492 -0.000003213 0.000036554 12 6 -0.000018292 0.000012787 0.000022576 13 6 -0.000019416 -0.000005150 0.000021042 14 6 -0.000005552 -0.000012663 -0.000002701 15 6 -0.000011499 -0.000014142 -0.000008719 16 6 0.000021816 -0.000001938 0.000002369 17 6 -0.000007321 0.000001055 0.000005093 18 6 0.000011231 -0.000000896 0.000011006 19 6 0.000076886 -0.000002324 -0.000085185 20 6 -0.000003849 0.000005155 -0.000006776 21 6 -0.000012205 0.000005105 0.000003302 22 6 0.000002325 -0.000001644 -0.000006678 23 6 -0.000045874 0.000005245 0.000050386 24 6 0.000018687 -0.000009682 0.000002316 25 6 -0.000001912 -0.000000192 -0.000004510 26 6 0.000012374 -0.000006183 -0.000015153 27 6 -0.000008701 -0.000001035 0.000011732 28 6 -0.000003363 0.000000466 -0.000003404 29 6 0.000011417 0.000000348 -0.000008185 30 6 -0.000003839 0.000002718 0.000002859 31 6 0.000003867 0.000011231 0.000008829 32 1 -0.000001414 -0.000000009 0.000000837 33 1 0.000001223 -0.000014812 -0.000010362 34 1 -0.000000619 0.000009063 -0.000044088 35 1 0.000011485 0.000002865 0.000009563 36 1 0.000003676 -0.000003042 0.000002002 37 1 0.000001002 0.000000043 -0.000004991 38 1 0.000000707 -0.000000325 -0.000001261 39 1 -0.000001415 0.000000935 0.000003239 40 1 -0.000000523 -0.000000583 0.000003667 41 1 0.000001552 -0.000001953 0.000003667 42 1 0.000000756 -0.000003518 0.000001888 43 1 0.000000330 -0.000002652 0.000002199 44 1 0.000013667 0.000005209 0.000009037 45 1 0.000002061 -0.000010663 -0.000003033 46 1 0.000004988 0.000002803 0.000002484 47 1 0.000012053 0.000005595 -0.000001282 48 1 0.000003529 -0.000003553 0.000004513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085185 RMS 0.000017849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115413 RMS 0.000011347 Search for a local minimum. Step number 10 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.46D-07 DEPred=-2.57D-07 R= 5.67D-01 Trust test= 5.67D-01 RLast= 5.70D-03 DXMaxT set to 3.05D-01 ITU= 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00193 0.00234 0.00317 0.00620 0.00926 Eigenvalues --- 0.00952 0.01110 0.01177 0.01373 0.01566 Eigenvalues --- 0.01652 0.01738 0.01807 0.01953 0.02017 Eigenvalues --- 0.02022 0.02086 0.02093 0.02111 0.02127 Eigenvalues --- 0.02129 0.02130 0.02159 0.02163 0.02168 Eigenvalues --- 0.02188 0.02190 0.02205 0.02215 0.02226 Eigenvalues --- 0.02236 0.02306 0.02365 0.02437 0.02468 Eigenvalues --- 0.02758 0.03550 0.04432 0.04671 0.04838 Eigenvalues --- 0.05256 0.05528 0.05576 0.05655 0.06006 Eigenvalues --- 0.06488 0.07130 0.08105 0.09639 0.13126 Eigenvalues --- 0.15459 0.15973 0.15996 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16005 0.16014 0.16043 0.17162 0.17302 Eigenvalues --- 0.18907 0.19184 0.20766 0.22010 0.22385 Eigenvalues --- 0.22896 0.22984 0.23450 0.23584 0.23750 Eigenvalues --- 0.23942 0.23986 0.24400 0.24809 0.24896 Eigenvalues --- 0.24999 0.25007 0.25148 0.25230 0.25432 Eigenvalues --- 0.26349 0.27538 0.28544 0.29223 0.29547 Eigenvalues --- 0.31125 0.31997 0.32404 0.34260 0.34392 Eigenvalues --- 0.34482 0.34532 0.34783 0.34994 0.35286 Eigenvalues --- 0.35320 0.35382 0.35387 0.35427 0.35467 Eigenvalues --- 0.35536 0.35761 0.35795 0.35885 0.35974 Eigenvalues --- 0.38197 0.39530 0.40570 0.41157 0.41856 Eigenvalues --- 0.42432 0.43300 0.44753 0.44773 0.45448 Eigenvalues --- 0.46006 0.46079 0.46380 0.46475 0.47227 Eigenvalues --- 0.47330 0.47544 0.47893 0.49346 0.49908 Eigenvalues --- 0.51774 0.52008 0.52829 0.55463 0.57306 Eigenvalues --- 0.60922 0.63731 1.25509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.69858220D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78630 0.50677 -0.10503 -0.23142 -0.04128 RFO-DIIS coefs: 0.01395 0.03700 0.01727 0.00559 0.01084 Iteration 1 RMS(Cart)= 0.00051994 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31646 0.00002 -0.00001 0.00003 0.00002 3.31648 R2 3.26906 0.00001 -0.00005 0.00008 0.00003 3.26910 R3 2.58100 0.00001 -0.00003 0.00002 -0.00001 2.58098 R4 2.54678 0.00000 0.00000 -0.00000 0.00000 2.54678 R5 2.66327 -0.00000 -0.00014 0.00014 -0.00001 2.66327 R6 1.84289 -0.00004 0.00010 -0.00012 -0.00002 1.84288 R7 2.57162 0.00003 0.00009 -0.00001 0.00008 2.57170 R8 2.55935 -0.00004 -0.00002 -0.00003 -0.00005 2.55930 R9 2.73520 0.00001 -0.00009 0.00014 0.00005 2.73525 R10 2.50377 -0.00000 -0.00004 0.00003 -0.00001 2.50376 R11 2.57880 0.00001 -0.00002 0.00003 0.00001 2.57881 R12 2.49792 0.00002 -0.00000 0.00002 0.00002 2.49794 R13 2.46457 -0.00003 0.00002 -0.00006 -0.00004 2.46453 R14 2.61744 0.00000 0.00000 -0.00001 -0.00001 2.61743 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.04304 -0.00000 0.00001 -0.00002 -0.00001 2.04303 R17 2.04236 0.00000 0.00001 -0.00003 -0.00002 2.04234 R18 2.94972 0.00001 -0.00030 0.00027 -0.00003 2.94969 R19 2.06195 -0.00001 0.00002 -0.00003 -0.00001 2.06194 R20 2.06028 0.00000 -0.00001 -0.00002 -0.00003 2.06025 R21 2.97285 -0.00001 -0.00002 0.00004 0.00002 2.97287 R22 2.88786 0.00001 -0.00023 0.00024 0.00001 2.88787 R23 2.91133 0.00001 -0.00014 0.00015 0.00000 2.91133 R24 2.84919 -0.00002 0.00009 -0.00012 -0.00003 2.84916 R25 2.06487 -0.00001 0.00002 -0.00006 -0.00004 2.06483 R26 2.06297 0.00000 0.00001 -0.00002 -0.00001 2.06296 R27 2.06603 -0.00001 0.00005 -0.00006 -0.00001 2.06602 R28 2.06482 -0.00001 0.00002 -0.00004 -0.00002 2.06480 R29 2.59526 0.00001 -0.00004 0.00004 0.00000 2.59526 R30 2.04049 0.00000 -0.00000 -0.00000 -0.00001 2.04049 R31 2.78249 -0.00001 -0.00001 -0.00002 -0.00003 2.78246 R32 2.70747 0.00000 -0.00001 -0.00000 -0.00001 2.70745 R33 2.65633 -0.00000 -0.00000 -0.00000 -0.00001 2.65632 R34 2.65555 0.00001 -0.00003 0.00003 -0.00000 2.65555 R35 2.62254 0.00001 -0.00003 0.00002 -0.00000 2.62254 R36 2.05031 -0.00000 0.00000 -0.00002 -0.00001 2.05029 R37 2.65601 0.00000 0.00001 -0.00001 0.00000 2.65601 R38 2.04952 -0.00000 0.00000 -0.00001 -0.00001 2.04951 R39 2.65394 -0.00000 -0.00000 -0.00000 -0.00000 2.65394 R40 2.62460 0.00001 -0.00002 0.00002 0.00000 2.62460 R41 2.04954 -0.00000 0.00001 -0.00002 -0.00001 2.04953 R42 2.04753 -0.00000 0.00002 -0.00003 -0.00001 2.04752 R43 2.64184 -0.00001 -0.00001 0.00000 -0.00001 2.64183 R44 2.64239 0.00001 0.00003 -0.00000 0.00002 2.64241 R45 2.62592 0.00000 -0.00004 0.00002 -0.00002 2.62590 R46 2.04364 0.00000 0.00003 -0.00004 -0.00002 2.04362 R47 2.62610 -0.00001 0.00001 -0.00002 -0.00001 2.62609 R48 2.63537 0.00001 -0.00002 0.00001 -0.00000 2.63537 R49 2.04780 -0.00000 0.00000 -0.00002 -0.00002 2.04779 R50 2.62202 0.00000 -0.00002 0.00001 -0.00000 2.62201 R51 2.04842 -0.00000 0.00000 -0.00002 -0.00001 2.04840 A1 1.55635 -0.00001 0.00006 -0.00007 -0.00001 1.55633 A2 1.86803 -0.00000 -0.00036 0.00040 0.00004 1.86808 A3 1.91200 0.00001 -0.00004 0.00003 -0.00001 1.91199 A4 2.10194 -0.00000 -0.00010 0.00000 -0.00009 2.10185 A5 2.26476 -0.00001 0.00014 -0.00001 0.00013 2.26489 A6 1.78304 -0.00001 0.00007 -0.00008 -0.00002 1.78302 A7 1.78653 -0.00000 0.00009 -0.00012 -0.00003 1.78650 A8 1.96732 0.00000 0.00005 -0.00001 0.00004 1.96736 A9 2.01419 -0.00000 -0.00008 0.00011 0.00003 2.01421 A10 2.12107 -0.00000 0.00004 -0.00006 -0.00001 2.12106 A11 2.14790 0.00000 0.00004 -0.00005 -0.00001 2.14789 A12 1.92893 0.00000 -0.00003 0.00007 0.00004 1.92897 A13 2.14233 -0.00001 0.00011 -0.00009 0.00002 2.14235 A14 2.21192 0.00000 -0.00009 0.00003 -0.00006 2.21187 A15 1.95501 -0.00000 -0.00036 0.00037 0.00001 1.95501 A16 1.90915 -0.00001 0.00020 -0.00015 0.00005 1.90920 A17 1.85700 0.00001 -0.00008 0.00000 -0.00008 1.85692 A18 1.92383 0.00001 0.00008 -0.00003 0.00006 1.92388 A19 1.91597 -0.00001 0.00015 -0.00017 -0.00002 1.91595 A20 1.90115 0.00000 0.00001 -0.00003 -0.00002 1.90113 A21 1.91852 -0.00000 -0.00002 -0.00010 -0.00011 1.91840 A22 1.92501 -0.00001 0.00020 -0.00019 0.00001 1.92502 A23 1.86780 -0.00001 -0.00049 0.00050 0.00001 1.86781 A24 1.91629 0.00001 0.00002 0.00007 0.00009 1.91638 A25 1.90696 0.00000 0.00019 -0.00008 0.00010 1.90706 A26 1.92868 0.00001 0.00009 -0.00019 -0.00011 1.92858 A27 1.93806 0.00000 -0.00008 0.00013 0.00005 1.93811 A28 1.92646 -0.00002 0.00023 -0.00019 0.00004 1.92649 A29 1.88483 0.00000 0.00010 -0.00014 -0.00004 1.88479 A30 1.91499 0.00001 -0.00010 0.00005 -0.00005 1.91494 A31 1.90604 0.00000 -0.00019 0.00022 0.00003 1.90607 A32 1.89256 0.00000 0.00004 -0.00007 -0.00003 1.89253 A33 1.91521 -0.00001 0.00007 -0.00010 -0.00004 1.91517 A34 1.93019 0.00000 -0.00007 0.00012 0.00006 1.93025 A35 1.92714 0.00000 0.00002 0.00001 0.00003 1.92717 A36 1.90211 0.00000 -0.00004 0.00001 -0.00003 1.90208 A37 1.89437 0.00000 0.00004 -0.00006 -0.00002 1.89435 A38 1.89420 -0.00000 -0.00002 0.00002 -0.00000 1.89419 A39 1.98095 0.00001 -0.00009 0.00008 -0.00001 1.98095 A40 2.13880 0.00003 -0.00015 0.00017 0.00002 2.13882 A41 2.16339 -0.00004 0.00023 -0.00024 -0.00001 2.16338 A42 1.93167 -0.00000 -0.00002 0.00003 0.00001 1.93167 A43 2.10993 0.00001 -0.00005 0.00005 0.00000 2.10994 A44 2.24130 -0.00000 0.00007 -0.00008 -0.00001 2.24129 A45 1.98841 -0.00000 -0.00001 -0.00002 -0.00003 1.98839 A46 2.08393 -0.00000 0.00003 -0.00002 0.00002 2.08394 A47 2.21080 0.00001 -0.00003 0.00004 0.00001 2.21081 A48 2.11833 -0.00000 0.00003 -0.00004 -0.00001 2.11832 A49 2.09344 0.00000 -0.00003 0.00003 -0.00000 2.09344 A50 2.07141 0.00000 0.00001 0.00001 0.00001 2.07143 A51 2.11040 -0.00000 -0.00001 -0.00001 -0.00002 2.11038 A52 2.09645 -0.00000 0.00003 -0.00003 0.00001 2.09646 A53 2.07615 0.00001 -0.00002 0.00004 0.00001 2.07616 A54 2.09355 0.00000 0.00001 -0.00000 0.00001 2.09355 A55 2.10115 -0.00000 -0.00003 0.00002 -0.00001 2.10114 A56 2.08844 -0.00000 0.00002 -0.00002 0.00000 2.08845 A57 2.09615 0.00002 0.00002 0.00001 0.00003 2.09618 A58 2.09976 -0.00003 -0.00001 -0.00002 -0.00003 2.09972 A59 2.08728 0.00000 -0.00001 0.00002 0.00000 2.08728 A60 2.09485 -0.00000 0.00000 -0.00001 -0.00001 2.09484 A61 2.08868 -0.00000 0.00002 -0.00001 0.00001 2.08869 A62 2.09965 0.00000 -0.00002 0.00002 0.00000 2.09965 A63 2.10882 0.00000 0.00000 -0.00000 0.00000 2.10882 A64 2.08069 -0.00000 0.00002 -0.00000 0.00002 2.08071 A65 2.09365 -0.00000 -0.00002 0.00001 -0.00002 2.09363 A66 2.10455 -0.00003 -0.00021 0.00017 -0.00005 2.10450 A67 2.13483 0.00003 0.00019 -0.00014 0.00006 2.13489 A68 2.04327 0.00000 0.00003 -0.00004 -0.00001 2.04326 A69 2.09293 0.00001 0.00000 0.00001 0.00002 2.09295 A70 2.09009 -0.00001 -0.00004 0.00002 -0.00002 2.09007 A71 2.10010 -0.00000 0.00003 -0.00003 0.00000 2.10010 A72 2.07175 0.00000 -0.00002 0.00002 -0.00000 2.07175 A73 2.07452 -0.00000 0.00004 -0.00004 -0.00000 2.07451 A74 2.13692 -0.00000 -0.00002 0.00002 0.00000 2.13692 A75 2.06378 -0.00000 0.00002 -0.00003 -0.00001 2.06377 A76 2.09443 -0.00000 0.00005 -0.00002 0.00003 2.09446 A77 2.12497 0.00000 -0.00007 0.00005 -0.00002 2.12495 A78 2.07920 0.00001 0.00001 0.00000 0.00001 2.07921 A79 2.12563 -0.00000 -0.00004 0.00002 -0.00002 2.12561 A80 2.07835 -0.00000 0.00003 -0.00002 0.00001 2.07836 A81 2.08225 0.00002 0.00008 -0.00003 0.00004 2.08229 A82 2.05063 -0.00001 -0.00004 0.00001 -0.00003 2.05060 A83 2.15026 -0.00001 -0.00004 0.00003 -0.00001 2.15025 A84 3.14107 -0.00012 -0.00056 -0.00133 -0.00188 3.13918 A85 3.14422 0.00002 0.00013 0.00011 0.00025 3.14446 D1 -0.00042 0.00000 0.00020 -0.00024 -0.00004 -0.00047 D2 3.13202 0.00000 -0.00023 0.00015 -0.00008 3.13194 D3 0.00744 -0.00000 -0.00000 0.00004 0.00004 0.00748 D4 -3.11031 0.00000 -0.00012 0.00008 -0.00004 -3.11034 D5 1.16408 0.00001 0.00085 -0.00022 0.00063 1.16471 D6 -0.95134 0.00000 0.00070 -0.00012 0.00058 -0.95076 D7 -3.05009 0.00001 0.00078 -0.00009 0.00070 -3.04939 D8 0.01105 0.00000 -0.00030 0.00025 -0.00006 0.01099 D9 3.06057 0.00001 -0.00011 0.00039 0.00029 3.06086 D10 -0.01350 0.00000 0.00034 -0.00024 0.00010 -0.01340 D11 3.12902 -0.00001 0.00018 -0.00034 -0.00016 3.12886 D12 -3.05178 -0.00001 0.00013 -0.00040 -0.00027 -3.05205 D13 0.09074 -0.00002 -0.00003 -0.00051 -0.00054 0.09021 D14 -1.58338 -0.00000 -0.00040 -0.00021 -0.00061 -1.58399 D15 2.56140 -0.00001 -0.00040 -0.00032 -0.00072 2.56068 D16 0.51034 -0.00001 -0.00047 -0.00020 -0.00068 0.50966 D17 1.44525 0.00000 -0.00016 -0.00003 -0.00019 1.44506 D18 -0.69315 -0.00000 -0.00017 -0.00014 -0.00031 -0.69345 D19 -2.74421 -0.00000 -0.00024 -0.00002 -0.00026 -2.74447 D20 -0.00551 -0.00001 0.00019 -0.00019 -0.00000 -0.00551 D21 3.12861 0.00000 0.00025 -0.00022 0.00003 3.12864 D22 -0.00220 0.00001 0.00001 0.00006 0.00006 -0.00214 D23 -3.13620 0.00000 -0.00006 0.00009 0.00003 -3.13617 D24 0.00930 -0.00000 -0.00021 0.00011 -0.00010 0.00921 D25 -3.13326 0.00001 -0.00004 0.00022 0.00018 -3.13308 D26 -0.00676 -0.00000 -0.00034 0.00037 0.00003 -0.00672 D27 -3.13905 -0.00000 0.00011 -0.00003 0.00007 -3.13898 D28 0.01283 0.00000 0.00034 -0.00034 0.00000 0.01283 D29 -3.13889 -0.00000 0.00016 -0.00014 0.00002 -3.13887 D30 0.90626 0.00001 -0.00017 0.00048 0.00031 0.90657 D31 3.02691 0.00000 0.00008 0.00023 0.00031 3.02722 D32 -1.13847 0.00002 0.00032 -0.00002 0.00030 -1.13817 D33 3.03630 -0.00000 -0.00010 0.00052 0.00042 3.03672 D34 -1.12624 -0.00001 0.00015 0.00027 0.00042 -1.12582 D35 0.99157 0.00001 0.00039 0.00002 0.00041 0.99198 D36 -1.15266 0.00000 0.00006 0.00036 0.00042 -1.15224 D37 0.96798 -0.00000 0.00031 0.00011 0.00042 0.96840 D38 3.08579 0.00001 0.00055 -0.00014 0.00041 3.08620 D39 -1.01897 0.00001 0.00011 -0.00013 -0.00002 -1.01899 D40 1.10876 0.00000 0.00008 -0.00010 -0.00002 1.10874 D41 -3.10828 -0.00000 0.00032 -0.00038 -0.00006 -3.10834 D42 -3.13572 0.00001 -0.00002 0.00007 0.00006 -3.13567 D43 -1.00799 0.00001 -0.00005 0.00010 0.00005 -1.00794 D44 1.05816 -0.00000 0.00019 -0.00018 0.00001 1.05817 D45 1.04275 -0.00000 -0.00032 0.00026 -0.00007 1.04268 D46 -3.11270 -0.00001 -0.00035 0.00028 -0.00007 -3.11277 D47 -1.04656 -0.00001 -0.00011 -0.00000 -0.00011 -1.04667 D48 -0.03502 -0.00000 0.00026 -0.00013 0.00013 -0.03489 D49 -3.14060 0.00000 0.00003 0.00010 0.00013 -3.14047 D50 2.04148 -0.00001 0.00007 -0.00001 0.00006 2.04154 D51 -1.06409 -0.00001 -0.00016 0.00022 0.00006 -1.06404 D52 -2.13142 0.00001 0.00027 -0.00010 0.00017 -2.13125 D53 1.04618 0.00001 0.00004 0.00013 0.00017 1.04635 D54 0.99671 -0.00001 0.00010 -0.00030 -0.00020 0.99650 D55 3.09565 -0.00001 0.00005 -0.00028 -0.00023 3.09542 D56 -1.09073 -0.00001 -0.00002 -0.00016 -0.00018 -1.09090 D57 -1.13770 0.00001 -0.00007 -0.00018 -0.00025 -1.13795 D58 0.96125 0.00001 -0.00012 -0.00016 -0.00028 0.96097 D59 3.05805 0.00001 -0.00018 -0.00004 -0.00022 3.05783 D60 3.07332 -0.00000 0.00005 -0.00025 -0.00020 3.07311 D61 -1.11092 -0.00000 0.00000 -0.00023 -0.00023 -1.11115 D62 0.98588 0.00000 -0.00006 -0.00012 -0.00018 0.98571 D63 2.35727 -0.00000 0.00016 -0.00034 -0.00018 2.35709 D64 -0.79444 0.00000 -0.00032 0.00010 -0.00022 -0.79466 D65 -1.78462 -0.00001 0.00014 -0.00026 -0.00012 -1.78475 D66 1.34686 -0.00000 -0.00034 0.00018 -0.00016 1.34669 D67 0.29585 0.00000 -0.00012 -0.00001 -0.00013 0.29572 D68 -2.85585 0.00001 -0.00060 0.00043 -0.00017 -2.85603 D69 -0.01287 0.00000 -0.00018 0.00015 -0.00003 -0.01290 D70 3.13972 0.00000 0.00002 -0.00007 -0.00005 3.13967 D71 3.10261 -0.00000 -0.00006 0.00011 0.00005 3.10266 D72 -0.02799 0.00000 0.00014 -0.00011 0.00004 -0.02795 D73 2.88436 -0.00000 -0.00005 -0.00015 -0.00020 2.88416 D74 -0.25776 -0.00000 0.00001 -0.00021 -0.00020 -0.25796 D75 -0.26877 -0.00000 -0.00026 0.00008 -0.00018 -0.26895 D76 2.87230 -0.00000 -0.00020 0.00002 -0.00018 2.87212 D77 3.12917 -0.00000 -0.00003 0.00001 -0.00002 3.12915 D78 -0.03334 -0.00000 -0.00004 -0.00001 -0.00004 -0.03339 D79 -0.01191 0.00000 -0.00009 0.00007 -0.00002 -0.01192 D80 3.10876 0.00000 -0.00010 0.00006 -0.00004 3.10872 D81 -3.13232 0.00000 0.00003 -0.00002 0.00002 -3.13231 D82 0.00286 0.00000 0.00004 0.00000 0.00004 0.00290 D83 0.00876 -0.00000 0.00009 -0.00007 0.00001 0.00878 D84 -3.13924 -0.00000 0.00010 -0.00006 0.00004 -3.13921 D85 0.00638 0.00000 0.00002 -0.00002 0.00001 0.00639 D86 3.13812 -0.00000 0.00000 -0.00001 -0.00001 3.13811 D87 -3.11453 0.00000 0.00003 -0.00000 0.00003 -3.11449 D88 0.01721 -0.00000 0.00001 0.00000 0.00002 0.01722 D89 3.14122 -0.00000 -0.00001 0.00002 0.00001 3.14124 D90 0.00244 -0.00000 0.00003 -0.00003 0.00001 0.00244 D91 0.00942 -0.00000 0.00001 0.00002 0.00003 0.00945 D92 -3.12937 -0.00000 0.00005 -0.00003 0.00002 -3.12934 D93 3.13887 0.00000 0.00001 -0.00003 -0.00002 3.13886 D94 -0.00081 0.00000 0.00002 -0.00003 -0.00001 -0.00082 D95 -0.00554 0.00000 -0.00003 0.00002 -0.00001 -0.00554 D96 3.13797 0.00000 -0.00002 0.00002 -0.00001 3.13796 D97 -0.00014 0.00000 -0.00003 0.00003 -0.00000 -0.00015 D98 -3.13528 0.00000 -0.00004 0.00001 -0.00003 -3.13530 D99 3.13952 0.00000 -0.00004 0.00004 -0.00000 3.13952 D100 0.00439 0.00000 -0.00005 0.00002 -0.00003 0.00436 D101 -3.10853 -0.00000 -0.00022 0.00021 -0.00000 -3.10853 D102 0.02069 -0.00000 -0.00017 0.00015 -0.00002 0.02067 D103 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D104 3.12810 0.00000 0.00005 -0.00007 -0.00001 3.12808 D105 -0.02557 -0.00001 0.00045 -0.00045 0.00000 -0.02557 D106 3.10604 -0.00000 0.00024 -0.00019 0.00005 3.10609 D107 -3.13235 -0.00000 0.00024 -0.00024 -0.00000 -3.13235 D108 -0.00073 0.00000 0.00002 0.00002 0.00005 -0.00069 D109 -3.14116 0.00000 -0.00007 0.00005 -0.00002 -3.14119 D110 0.00226 0.00000 -0.00003 -0.00002 -0.00004 0.00221 D111 0.01288 -0.00000 -0.00013 0.00012 -0.00001 0.01287 D112 -3.12688 -0.00000 -0.00008 0.00005 -0.00003 -3.12691 D113 -3.14124 -0.00000 0.00007 -0.00005 0.00002 -3.14122 D114 -0.00167 0.00000 0.00001 0.00004 0.00005 -0.00163 D115 -0.00147 -0.00000 0.00002 0.00001 0.00004 -0.00144 D116 3.13809 0.00000 -0.00004 0.00011 0.00007 3.13816 D117 -0.00038 0.00000 0.00000 0.00001 0.00001 -0.00037 D118 3.14113 0.00000 -0.00013 0.00012 -0.00001 3.14112 D119 -3.13991 -0.00000 0.00007 -0.00009 -0.00002 -3.13993 D120 0.00160 0.00000 -0.00006 0.00003 -0.00004 0.00157 D121 3.13328 0.00000 -0.00024 0.00023 -0.00001 3.13327 D122 0.00150 -0.00000 -0.00003 -0.00003 -0.00006 0.00144 D123 -0.00824 0.00000 -0.00011 0.00012 0.00001 -0.00823 D124 -3.14002 -0.00000 0.00010 -0.00014 -0.00004 -3.14006 Item Value Threshold Converged? Maximum Force 0.000115 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.003311 0.000006 NO RMS Displacement 0.000520 0.000004 NO Predicted change in Energy=-1.907749D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.013121 7.922840 6.659515 2 9 0 -2.047591 10.794870 2.836963 3 9 0 2.375783 9.524243 -0.065200 4 8 0 1.081031 8.395152 4.428464 5 7 0 1.118873 11.148655 5.103567 6 7 0 2.119627 10.852754 5.977031 7 7 0 2.781823 12.460917 4.512636 8 7 0 -0.512412 7.355634 6.483541 9 7 0 3.789005 4.322031 12.033435 10 6 0 3.086028 11.667914 5.580753 11 6 0 1.540349 12.100285 4.236997 12 6 0 -0.117316 10.395971 5.122812 13 6 0 -0.068478 9.166088 4.162895 14 6 0 -1.364874 8.294207 4.347464 15 6 0 -1.342463 7.065844 3.417895 16 6 0 -1.495949 7.845149 5.780766 17 6 0 -2.219400 7.246311 8.039724 18 6 0 -0.892363 7.015896 7.771435 19 6 0 3.000126 4.782867 11.313124 20 6 0 0.106307 6.451575 8.694583 21 6 0 -0.135353 6.376528 10.077283 22 6 0 0.806624 5.829368 10.937079 23 6 0 2.025181 5.347974 10.428347 24 6 0 2.281109 5.427808 9.049770 25 6 0 1.330547 5.973753 8.196920 26 6 0 0.045560 9.656733 2.720105 27 6 0 1.172128 9.349597 1.951404 28 6 0 1.279508 9.835802 0.654108 29 6 0 0.300003 10.632162 0.073106 30 6 0 -0.828784 10.947021 0.829111 31 6 0 -0.932956 10.457719 2.123296 32 1 0 4.042700 11.697026 6.083508 33 1 0 0.916410 12.485790 3.443190 34 1 0 0.968849 8.012196 5.318291 35 1 0 -2.228207 8.916587 4.100062 36 1 0 -2.766330 7.038660 8.947285 37 1 0 -1.059766 6.766402 10.490344 38 1 0 0.612569 5.778696 12.002926 39 1 0 3.222383 5.059822 8.656232 40 1 0 1.526765 6.029452 7.132793 41 1 0 1.961558 8.743553 2.374506 42 1 0 0.425822 10.992616 -0.941055 43 1 0 -1.627345 11.563908 0.433208 44 1 0 -0.945611 11.052840 4.852601 45 1 0 -0.255266 10.057076 6.149814 46 1 0 -0.445499 6.474163 3.610558 47 1 0 -2.223610 6.440690 3.585379 48 1 0 -1.333339 7.379863 2.371386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877776 0.000000 3 F 8.765076 5.440890 0.000000 4 O 4.686443 4.252035 4.810847 0.000000 5 N 5.468110 3.910134 5.561897 2.835309 0.000000 6 N 5.949394 5.218150 6.191859 3.084890 1.360885 7 N 7.667112 5.376507 5.453944 4.407972 2.199235 8 N 2.570259 5.242389 7.478673 2.800536 4.353439 9 N 9.386893 12.670383 13.245270 9.042070 10.087392 10 C 7.238019 5.885969 6.080835 4.007337 2.089745 11 C 6.637299 4.066635 5.083586 3.738401 1.354321 12 C 4.106522 3.018308 5.821591 2.433399 1.447434 13 C 4.055823 2.885813 4.896884 1.409340 2.495043 14 C 2.863600 3.000172 5.914145 2.449327 3.858570 15 C 3.746150 3.839312 5.656945 2.943065 5.056581 16 C 1.755006 4.203705 7.210061 2.961765 4.267206 17 C 1.729931 6.300040 9.591374 5.025323 5.915519 18 C 2.560572 6.321725 8.853554 4.119719 5.314347 19 C 8.226460 11.552876 12.342476 8.008126 9.089608 20 C 4.004617 7.603630 9.556443 4.788251 5.998604 21 C 4.727977 8.694862 10.912556 6.120751 7.006007 22 C 6.104967 9.920414 11.711725 7.001472 7.900771 23 C 6.798420 10.192412 11.299499 6.795242 7.926070 24 C 6.321976 9.281270 9.993619 5.621547 7.046376 25 C 5.003000 7.961415 9.053239 4.486279 6.032682 26 C 5.280233 2.385433 3.633926 2.362684 3.009771 27 C 6.458967 3.638629 2.354990 2.656142 3.629818 28 C 7.625680 4.093196 1.347699 4.044827 4.641882 29 C 7.854807 3.629956 2.357005 4.958161 5.122777 30 C 6.921749 2.353744 3.618472 4.807782 4.701595 31 C 5.597319 1.365798 4.075371 3.691088 3.683668 32 H 8.022523 6.960287 6.730990 4.734240 3.132054 33 H 6.826893 3.465837 4.817607 4.210841 2.141442 34 H 4.202731 4.795745 5.766084 0.975209 3.147379 35 H 2.855595 2.270679 6.238219 3.366126 4.146335 36 H 2.465071 7.208449 10.669786 6.087858 6.838204 37 H 4.452886 8.705090 11.438015 6.631910 7.277910 38 H 6.804045 10.782084 12.758437 8.027314 8.757509 39 H 7.145996 9.722515 9.834183 5.795156 7.356635 40 H 4.941606 7.344343 8.046458 3.620581 5.521809 41 H 6.616820 4.527146 2.594846 2.261737 3.733954 42 H 8.889236 4.519989 2.593374 6.000654 6.086224 43 H 7.344702 2.558528 4.520362 5.773940 5.433820 44 H 4.163705 2.311645 6.128053 3.369046 2.081888 45 H 3.524276 3.838196 6.769988 2.740571 2.043144 46 H 4.241165 4.672650 5.547415 2.586400 5.150458 47 H 3.502914 4.421537 6.632454 3.930823 5.970094 48 H 4.637299 3.519828 4.928783 3.330400 5.261364 6 7 8 9 10 6 N 0.000000 7 N 2.273575 0.000000 8 N 4.406136 6.387516 0.000000 9 N 9.061854 11.127367 7.648939 0.000000 10 C 1.324935 1.364649 5.688546 9.802718 0.000000 11 C 2.218021 1.321850 5.636711 11.240202 2.093262 12 C 2.437675 3.611277 3.354301 9.995440 3.476918 13 C 3.305108 4.370633 2.976612 10.014513 4.268531 14 C 4.619892 5.880803 2.484036 10.070492 5.719565 15 C 5.733753 6.878590 3.189223 10.396538 6.743035 16 C 4.707079 6.419719 1.304171 8.912854 5.970598 17 C 6.007352 8.040192 2.312458 7.784734 7.331075 18 C 5.197447 7.332644 1.385083 6.880172 6.501381 19 C 8.129742 10.258984 6.502456 1.163421 8.959427 20 C 5.550578 7.794822 2.467558 5.407879 6.766451 21 C 6.475616 8.746142 3.743768 4.842322 7.654727 22 C 7.180561 9.442051 4.889105 3.516911 8.244667 23 C 7.079953 9.282354 5.102114 2.596140 8.035310 24 C 6.236813 8.384565 4.255092 3.521186 7.184768 25 C 5.418044 7.600227 2.870847 4.846757 6.507650 26 C 4.042250 4.308566 4.446329 11.367082 4.633853 27 C 4.400330 4.339508 5.230089 11.565977 4.712725 28 C 5.483931 4.902694 6.583654 12.891405 5.558055 29 C 6.181910 5.404923 7.244952 13.965685 6.258505 30 C 5.933219 5.375566 6.706022 13.811276 6.198672 31 C 4.932098 4.849879 5.367637 12.575947 5.437905 32 H 2.102936 2.154294 6.305296 9.479269 1.081126 33 H 3.245749 2.150371 6.132191 12.193895 3.153622 34 H 3.134805 4.871044 1.995750 8.164788 4.232683 35 H 5.116192 6.150845 3.325883 10.966093 6.164684 36 H 6.873304 8.935826 3.354200 7.738012 8.186185 37 H 6.868538 9.105949 4.086717 5.645056 8.081863 38 H 8.020518 10.269479 5.849438 3.494646 9.057881 39 H 6.477055 8.493508 4.892856 3.502984 7.289996 40 H 4.995148 7.057204 2.517643 5.661212 6.052469 41 H 4.177547 4.366145 4.993097 10.778884 4.482894 42 H 7.123794 6.119590 8.320610 14.971476 7.075782 43 H 6.729006 6.073477 7.453803 14.708736 6.980252 44 H 3.271095 3.999002 4.064106 10.921756 4.142780 45 H 2.510593 4.205082 2.734097 9.157722 3.752715 46 H 5.599297 6.860800 3.005911 9.669931 6.582431 47 H 6.637019 7.883990 3.487788 10.583474 7.713472 48 H 6.081498 6.880161 4.193367 11.355349 6.943934 11 12 13 14 15 11 C 0.000000 12 C 2.537165 0.000000 13 C 3.347138 1.560910 0.000000 14 C 4.789442 2.564172 1.573177 0.000000 15 C 5.858936 3.936682 2.566921 1.540609 0.000000 16 C 5.450552 2.973252 2.529834 1.507709 2.492796 17 C 7.222015 4.779904 4.831336 3.932058 4.707747 18 C 6.652921 4.363578 4.280616 3.685230 4.377030 19 C 10.283343 8.918820 8.930551 8.938856 9.295413 20 C 7.337198 5.325957 5.285388 4.945412 5.506332 21 C 8.347354 6.379893 6.539579 6.166039 6.802919 22 C 9.206185 7.450720 7.601912 7.363006 7.917422 23 C 9.173962 7.630287 7.630025 7.559755 7.964831 24 C 8.260355 6.771713 6.586110 6.604629 6.894306 25 C 7.297904 5.576958 5.331194 5.241003 5.583612 26 C 3.241343 2.519126 1.528195 2.548352 3.020964 27 C 3.595248 3.579859 2.542336 3.645728 3.699905 28 C 4.246530 4.715317 3.818006 4.796890 4.710193 29 C 4.586047 5.072422 4.360220 5.148591 5.157900 30 C 4.307725 4.386993 3.855373 4.438876 4.693528 31 C 3.644584 3.109047 2.564293 3.132773 3.653560 32 H 3.135918 4.463341 5.195786 6.620792 7.586390 33 H 1.080761 2.873510 3.536722 4.857092 5.871879 34 H 4.267117 2.626852 1.934542 2.543285 3.138351 35 H 4.935251 2.773167 2.175001 1.092662 2.162208 36 H 8.145818 5.737196 5.890225 4.969792 5.709842 37 H 8.620630 6.547701 6.839427 6.337369 7.084427 38 H 10.056487 8.317929 8.567633 8.297239 8.898407 39 H 8.480978 7.218943 6.919629 7.075991 7.232020 40 H 6.726130 5.080306 4.604734 4.609636 4.806978 41 H 3.861857 3.821700 2.738233 3.893537 3.849665 42 H 5.411222 6.117308 5.443422 6.201326 6.127546 43 H 4.979036 5.063264 4.700018 5.106979 5.405746 44 H 2.766967 1.091129 2.192006 2.835666 4.255820 45 H 3.325328 1.090236 2.185543 2.754524 4.194383 46 H 5.999106 4.216064 2.773749 2.168143 1.091673 47 H 6.828105 4.737555 3.522203 2.180305 1.093293 48 H 5.832750 4.259808 2.828423 2.177592 1.092645 16 17 18 19 20 16 C 0.000000 17 C 2.446401 0.000000 18 C 2.239361 1.373352 0.000000 19 C 7.758817 6.635296 5.716769 0.000000 20 C 3.605496 2.543494 1.472414 4.244471 0.000000 21 C 4.740055 3.041615 2.509739 3.728041 1.405664 22 C 5.996063 4.422580 3.783610 2.459274 2.430303 23 C 6.343047 5.227396 4.284064 1.432723 2.811752 24 C 5.549423 4.957997 3.771882 2.460834 2.429819 25 C 4.162812 3.774419 2.491671 3.730473 1.405256 26 C 3.876304 6.264065 5.776647 10.311354 6.780200 27 C 4.903674 7.279692 6.601594 10.575368 7.416533 28 C 6.160234 8.572930 7.957715 11.920877 8.802194 29 C 6.600777 9.015451 8.588561 12.955420 9.583563 30 C 5.880953 8.223259 7.978323 12.750368 9.107638 31 C 4.529854 6.853626 6.614323 11.494609 7.766020 32 H 6.753165 7.927770 7.008347 8.731635 7.058871 33 H 5.728812 7.642876 7.205908 11.207710 8.040220 34 H 2.513368 4.261186 3.236455 7.105820 3.818227 35 H 2.123428 4.279116 4.344662 9.820966 5.712781 36 H 3.505872 1.079778 2.212442 6.628560 2.942886 37 H 4.851193 2.753290 2.735460 4.592831 2.164163 38 H 6.887042 5.087329 4.658434 2.677299 3.413825 39 H 6.187811 5.896933 4.641145 2.680518 3.412972 40 H 3.776444 4.041908 2.689445 4.604339 2.152922 41 H 4.936000 7.198391 6.344801 9.831813 6.974130 42 H 7.666983 10.083966 9.667440 13.976871 10.656859 43 H 6.514815 8.766484 8.664536 13.629695 9.868729 44 H 3.384323 5.125422 4.981902 9.829535 6.085967 45 H 2.562833 3.915351 3.504900 8.066885 4.427891 46 H 2.773599 4.833264 4.219722 8.605948 5.113933 47 H 2.705868 4.526613 4.430140 9.473850 5.615389 48 H 3.444823 5.738727 5.430236 10.270248 6.551116 21 22 23 24 25 21 C 0.000000 22 C 1.387787 0.000000 23 C 2.418487 1.405500 0.000000 24 C 2.791979 2.428434 1.404402 0.000000 25 C 2.418027 2.793530 2.419376 1.388877 0.000000 26 C 8.057328 9.096516 9.049933 7.933861 6.723915 27 C 8.750918 9.657534 9.412718 8.185174 7.101260 28 C 10.137289 11.046023 10.781112 9.535238 8.474199 29 C 10.880418 11.889045 11.752867 10.563644 9.421207 30 C 10.339194 11.447093 11.473438 10.378458 9.147716 31 C 8.975422 10.105966 10.189894 9.143647 7.881517 32 H 7.855830 8.273980 7.953520 7.155768 6.676686 33 H 9.079674 10.023890 10.048393 9.116538 8.073171 34 H 5.151959 6.030077 5.858890 4.724937 3.545784 35 H 6.823423 8.092337 8.418640 7.550174 6.173269 36 H 2.938937 4.264700 5.292499 5.299245 4.299009 37 H 1.084969 2.135653 3.395979 3.876665 3.406123 38 H 2.150556 1.084553 2.158771 3.410026 3.878043 39 H 3.876532 3.410331 2.157942 1.084566 2.150647 40 H 3.398988 3.877013 3.401986 2.146116 1.083500 41 H 8.326621 9.118333 8.740615 7.460257 6.478462 42 H 11.959388 12.957399 12.793875 11.585585 10.464708 43 H 11.051838 12.212308 12.324025 11.277096 10.013700 44 H 7.058450 8.208280 8.512347 7.724567 6.493265 45 H 5.383848 6.474490 6.758840 6.022713 4.835181 46 H 6.474894 7.460662 7.338583 6.173677 4.943629 47 H 6.819806 7.975182 8.128497 7.153880 5.840923 48 H 7.862741 8.964071 8.962301 7.840636 6.558223 26 27 28 29 30 26 C 0.000000 27 C 1.397995 0.000000 28 C 2.413097 1.389569 0.000000 29 C 2.832456 2.435893 1.389669 0.000000 30 C 2.450547 2.795524 2.389629 1.394575 0.000000 31 C 1.398304 2.385133 2.727689 2.398728 1.387509 32 H 5.608244 5.552017 6.370069 7.160073 7.204343 33 H 3.047096 3.482316 3.864357 3.895300 3.499560 34 H 3.210535 3.628484 5.017634 5.901147 5.656626 35 H 2.760818 4.045555 5.002361 5.054841 4.096360 36 H 7.317022 8.354295 9.642074 10.053194 9.215971 37 H 8.363753 9.196072 10.566218 11.194280 10.529499 38 H 10.076281 10.681645 12.070650 12.883106 12.395290 39 H 8.152386 8.219516 9.519387 10.642430 10.598815 40 H 5.901097 6.164083 7.518164 8.516399 8.334716 41 H 2.150439 1.081437 2.148946 3.409406 3.876794 42 H 3.915773 3.409223 2.147450 1.083642 2.170162 43 H 3.415527 3.878806 3.388944 2.170828 1.083969 44 H 2.734789 3.975273 4.905066 4.957024 4.026576 45 H 3.466075 4.490505 5.710278 6.129064 5.425017 46 H 3.341078 3.692917 4.797590 5.509836 5.281081 47 H 4.029984 4.760532 5.691307 6.022717 5.463477 48 H 2.684606 3.214592 3.975883 4.304340 3.918904 31 32 33 34 35 31 C 0.000000 32 H 6.478913 0.000000 33 H 3.045545 4.167387 0.000000 34 H 4.450331 4.859228 4.850959 0.000000 35 H 2.821413 7.140671 4.802011 3.538810 0.000000 36 H 7.849717 8.732954 8.574897 5.298013 5.226065 37 H 9.146005 8.352629 9.288652 5.693629 6.842825 38 H 11.040335 9.046101 10.878718 7.056898 8.965023 39 H 9.438400 7.165494 9.361534 4.993674 8.083456 40 H 7.124243 6.289064 7.461233 2.744988 5.624306 41 H 3.373379 5.177920 4.029735 3.191586 4.534492 42 H 3.394501 7.932369 4.657451 6.953934 6.063549 43 H 2.135937 8.005812 4.047289 6.574110 4.562364 44 H 2.793463 5.178161 2.739874 3.623195 2.602872 45 H 4.102759 4.600690 3.820640 2.524168 3.065077 46 H 4.279987 7.316948 6.166237 2.698570 3.063185 47 H 4.465423 8.551980 6.813456 3.957829 2.528831 48 H 3.113689 7.830680 5.681605 3.792646 2.480047 36 37 38 39 40 36 H 0.000000 37 H 2.316790 0.000000 38 H 4.726670 2.461741 0.000000 39 H 6.313890 4.961167 4.304448 0.000000 40 H 4.768810 4.301905 4.961535 2.477130 0.000000 41 H 8.274117 8.882812 10.164479 7.390510 5.495150 42 H 11.117683 12.277815 13.955876 11.624402 9.541073 43 H 9.708999 11.157249 13.127996 11.551672 9.244622 44 H 6.016236 7.083130 9.020625 8.231406 6.045357 45 H 4.821008 5.505993 7.301821 6.583975 4.512608 46 H 5.846843 6.913333 8.487345 6.396292 4.061247 47 H 5.422375 7.009933 8.907146 7.568302 5.178665 48 H 6.738868 8.146696 9.955745 8.101635 5.716187 41 42 43 44 45 41 H 0.000000 42 H 4.290654 0.000000 43 H 4.960168 2.535836 0.000000 44 H 4.463787 5.954066 4.500776 0.000000 45 H 4.570843 7.184674 6.068998 1.775073 0.000000 46 H 3.531555 6.472465 6.115376 4.770437 4.395598 47 H 4.927984 6.944648 6.044756 4.950865 4.850666 48 H 3.565951 5.207581 4.620520 4.449441 4.754601 46 47 48 46 H 0.000000 47 H 1.778604 0.000000 48 H 1.773161 1.774376 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320005 0.0727085 0.0650394 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2220296816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1633922151 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000288 0.000081 -0.000013 Rot= 1.000000 -0.000001 0.000002 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. SCF Done: E(RB3LYP) = -1795.48180288 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000018245 -0.000003483 0.000002471 2 9 -0.000010977 -0.000004126 0.000003172 3 9 0.000001919 0.000000334 -0.000002547 4 8 0.000006507 -0.000019386 0.000025860 5 7 0.000022732 0.000002687 -0.000038153 6 7 0.000006464 -0.000006197 0.000005169 7 7 0.000007684 0.000000611 0.000004484 8 7 0.000017485 0.000002392 -0.000032943 9 7 0.000010640 -0.000004651 -0.000010747 10 6 0.000001247 0.000003828 0.000013700 11 6 -0.000034604 -0.000001458 0.000008480 12 6 -0.000017491 0.000019423 0.000006587 13 6 -0.000020816 -0.000016845 0.000018569 14 6 -0.000005969 -0.000008365 0.000006446 15 6 -0.000001082 -0.000012636 -0.000009852 16 6 0.000007566 0.000007210 0.000007719 17 6 -0.000006841 0.000008103 0.000001938 18 6 -0.000001859 0.000007338 0.000005224 19 6 -0.000018541 0.000008123 0.000030295 20 6 0.000000913 0.000002041 -0.000008867 21 6 -0.000000770 0.000000020 0.000000423 22 6 0.000006132 -0.000003787 0.000007811 23 6 0.000005562 -0.000002454 -0.000016902 24 6 -0.000000559 -0.000000487 0.000002872 25 6 0.000001282 -0.000000084 -0.000005596 26 6 0.000011419 0.000009456 -0.000013017 27 6 -0.000008204 0.000000790 0.000012554 28 6 -0.000000801 -0.000000147 -0.000011857 29 6 0.000007235 -0.000000356 -0.000003709 30 6 0.000002593 0.000001516 0.000001849 31 6 0.000006241 0.000005165 0.000011999 32 1 0.000001853 -0.000000149 0.000002276 33 1 -0.000006804 -0.000009389 -0.000009381 34 1 -0.000003128 0.000012774 -0.000031740 35 1 -0.000001802 0.000011601 0.000001039 36 1 0.000000869 -0.000004698 0.000004184 37 1 -0.000002214 0.000000229 -0.000002833 38 1 0.000002543 -0.000001782 0.000001929 39 1 0.000001587 0.000000205 0.000001194 40 1 -0.000003643 -0.000000118 -0.000000452 41 1 0.000006485 -0.000004905 0.000004647 42 1 0.000004552 -0.000001724 -0.000002821 43 1 -0.000004402 -0.000000048 0.000002021 44 1 0.000010000 0.000012124 -0.000001405 45 1 -0.000001903 -0.000018065 0.000004247 46 1 0.000008153 -0.000000650 0.000002936 47 1 0.000007397 0.000009304 0.000002145 48 1 0.000003596 0.000000717 -0.000001415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038153 RMS 0.000010204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044095 RMS 0.000007993 Search for a local minimum. Step number 11 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.20D-07 DEPred=-1.91D-07 R= 6.30D-01 Trust test= 6.30D-01 RLast= 3.06D-03 DXMaxT set to 3.05D-01 ITU= 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00227 0.00247 0.00315 0.00623 0.00848 Eigenvalues --- 0.00951 0.01103 0.01141 0.01343 0.01547 Eigenvalues --- 0.01661 0.01739 0.01815 0.01941 0.02018 Eigenvalues --- 0.02023 0.02086 0.02093 0.02111 0.02127 Eigenvalues --- 0.02130 0.02130 0.02159 0.02165 0.02168 Eigenvalues --- 0.02186 0.02201 0.02204 0.02207 0.02227 Eigenvalues --- 0.02238 0.02300 0.02375 0.02459 0.02477 Eigenvalues --- 0.03312 0.03747 0.04432 0.04751 0.05125 Eigenvalues --- 0.05503 0.05558 0.05579 0.05878 0.06299 Eigenvalues --- 0.07064 0.07562 0.08153 0.09651 0.13174 Eigenvalues --- 0.15458 0.15937 0.15996 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16006 0.16017 0.16097 0.17204 0.17564 Eigenvalues --- 0.18917 0.19173 0.21270 0.22045 0.22388 Eigenvalues --- 0.22964 0.23311 0.23442 0.23658 0.23744 Eigenvalues --- 0.23944 0.24014 0.24421 0.24745 0.24852 Eigenvalues --- 0.24999 0.25026 0.25159 0.25323 0.25749 Eigenvalues --- 0.26386 0.27541 0.28619 0.29228 0.29930 Eigenvalues --- 0.30934 0.31962 0.32415 0.34151 0.34384 Eigenvalues --- 0.34454 0.34545 0.34825 0.34992 0.35310 Eigenvalues --- 0.35345 0.35384 0.35395 0.35443 0.35508 Eigenvalues --- 0.35537 0.35771 0.35808 0.35940 0.36320 Eigenvalues --- 0.37866 0.39633 0.40609 0.41167 0.41856 Eigenvalues --- 0.42453 0.43408 0.44759 0.44815 0.45339 Eigenvalues --- 0.45944 0.46076 0.46386 0.46535 0.47090 Eigenvalues --- 0.47249 0.47534 0.48123 0.49204 0.49630 Eigenvalues --- 0.51280 0.51858 0.52826 0.55461 0.57049 Eigenvalues --- 0.60836 0.63329 1.25518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.10439735D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04339 0.15046 -0.16145 -0.05060 0.00534 RFO-DIIS coefs: -0.01050 -0.00080 0.00960 0.00770 0.00687 Iteration 1 RMS(Cart)= 0.00050506 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31648 0.00002 0.00002 0.00003 0.00005 3.31653 R2 3.26910 0.00001 0.00002 0.00002 0.00003 3.26913 R3 2.58098 0.00001 -0.00001 0.00002 0.00001 2.58099 R4 2.54678 0.00000 0.00000 0.00000 0.00000 2.54679 R5 2.66327 0.00001 -0.00002 0.00001 -0.00000 2.66326 R6 1.84288 -0.00003 -0.00000 -0.00006 -0.00006 1.84282 R7 2.57170 0.00001 0.00005 -0.00001 0.00004 2.57174 R8 2.55930 -0.00002 -0.00004 -0.00002 -0.00006 2.55924 R9 2.73525 -0.00000 -0.00001 0.00003 0.00003 2.73528 R10 2.50376 -0.00000 -0.00001 0.00001 0.00000 2.50377 R11 2.57881 0.00001 0.00001 0.00001 0.00002 2.57883 R12 2.49794 0.00002 0.00001 0.00002 0.00003 2.49797 R13 2.46453 -0.00001 -0.00003 -0.00000 -0.00003 2.46449 R14 2.61743 0.00001 -0.00001 0.00002 0.00001 2.61743 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.04303 0.00000 -0.00001 0.00001 0.00000 2.04303 R17 2.04234 0.00001 -0.00001 0.00001 0.00000 2.04235 R18 2.94969 -0.00000 -0.00013 0.00012 -0.00001 2.94968 R19 2.06194 -0.00000 -0.00001 -0.00001 -0.00001 2.06192 R20 2.06025 0.00001 -0.00002 0.00002 0.00000 2.06025 R21 2.97287 -0.00002 -0.00003 -0.00000 -0.00004 2.97284 R22 2.88787 0.00000 -0.00006 0.00008 0.00001 2.88788 R23 2.91133 0.00001 -0.00004 0.00006 0.00001 2.91134 R24 2.84916 -0.00002 -0.00002 -0.00002 -0.00004 2.84912 R25 2.06483 0.00001 -0.00002 0.00001 -0.00001 2.06482 R26 2.06296 0.00001 -0.00001 0.00002 0.00001 2.06297 R27 2.06602 -0.00001 0.00000 -0.00003 -0.00003 2.06600 R28 2.06480 0.00000 -0.00002 0.00001 -0.00001 2.06479 R29 2.59526 0.00001 -0.00001 0.00002 0.00001 2.59527 R30 2.04049 0.00000 -0.00001 0.00001 0.00000 2.04049 R31 2.78246 0.00000 -0.00003 0.00002 -0.00001 2.78245 R32 2.70745 0.00001 -0.00002 0.00002 0.00000 2.70746 R33 2.65632 0.00001 -0.00000 0.00001 0.00001 2.65633 R34 2.65555 0.00000 -0.00001 0.00001 0.00000 2.65555 R35 2.62254 0.00001 -0.00001 0.00002 0.00001 2.62255 R36 2.05029 0.00000 -0.00001 0.00001 -0.00001 2.05029 R37 2.65601 -0.00000 0.00000 -0.00001 -0.00000 2.65601 R38 2.04951 0.00000 -0.00001 0.00001 -0.00000 2.04951 R39 2.65394 0.00000 -0.00000 0.00000 0.00000 2.65394 R40 2.62460 0.00001 -0.00001 0.00002 0.00001 2.62461 R41 2.04953 0.00000 -0.00001 0.00000 -0.00000 2.04953 R42 2.04752 -0.00000 -0.00000 -0.00000 -0.00001 2.04751 R43 2.64183 -0.00000 -0.00001 -0.00000 -0.00002 2.64181 R44 2.64241 -0.00001 -0.00001 0.00001 0.00001 2.64242 R45 2.62590 0.00001 -0.00002 0.00003 0.00001 2.62591 R46 2.04362 0.00001 -0.00002 0.00002 0.00001 2.04363 R47 2.62609 -0.00000 0.00000 -0.00001 -0.00001 2.62609 R48 2.63537 0.00001 -0.00001 0.00003 0.00002 2.63538 R49 2.04779 0.00000 -0.00001 0.00001 -0.00000 2.04778 R50 2.62201 0.00001 -0.00001 0.00002 0.00000 2.62202 R51 2.04840 0.00000 -0.00001 0.00001 -0.00000 2.04840 A1 1.55633 -0.00001 -0.00001 -0.00002 -0.00003 1.55631 A2 1.86808 -0.00001 0.00001 -0.00006 -0.00005 1.86803 A3 1.91199 0.00001 0.00000 0.00002 0.00003 1.91202 A4 2.10185 0.00001 -0.00005 0.00007 0.00002 2.10188 A5 2.26489 -0.00002 0.00007 -0.00007 0.00000 2.26489 A6 1.78302 -0.00000 -0.00002 -0.00000 -0.00002 1.78300 A7 1.78650 0.00001 -0.00001 0.00001 0.00000 1.78651 A8 1.96736 -0.00001 0.00004 -0.00004 0.00000 1.96736 A9 2.01421 -0.00001 0.00001 -0.00001 -0.00000 2.01421 A10 2.12106 0.00000 -0.00001 0.00001 -0.00000 2.12106 A11 2.14789 0.00000 -0.00000 0.00001 0.00000 2.14789 A12 1.92897 -0.00001 0.00001 -0.00002 -0.00001 1.92896 A13 2.14235 -0.00000 0.00002 -0.00004 -0.00002 2.14233 A14 2.21187 0.00001 -0.00004 0.00006 0.00003 2.21189 A15 1.95501 -0.00001 -0.00015 0.00014 -0.00001 1.95501 A16 1.90920 -0.00001 0.00005 -0.00014 -0.00009 1.90912 A17 1.85692 0.00001 0.00002 0.00004 0.00006 1.85697 A18 1.92388 0.00001 -0.00000 0.00006 0.00006 1.92394 A19 1.91595 -0.00001 0.00008 -0.00014 -0.00006 1.91589 A20 1.90113 0.00000 0.00000 0.00004 0.00004 1.90117 A21 1.91840 0.00001 -0.00004 -0.00001 -0.00005 1.91835 A22 1.92502 -0.00001 0.00009 -0.00013 -0.00004 1.92498 A23 1.86781 -0.00001 0.00002 -0.00008 -0.00005 1.86776 A24 1.91638 -0.00000 0.00004 0.00002 0.00006 1.91645 A25 1.90706 -0.00001 -0.00001 0.00005 0.00004 1.90710 A26 1.92858 0.00002 -0.00011 0.00014 0.00003 1.92861 A27 1.93811 -0.00000 0.00001 -0.00004 -0.00003 1.93808 A28 1.92649 -0.00003 0.00007 -0.00020 -0.00013 1.92637 A29 1.88479 0.00001 -0.00001 0.00001 -0.00000 1.88479 A30 1.91494 0.00002 -0.00005 0.00005 -0.00001 1.91493 A31 1.90607 0.00000 -0.00001 0.00014 0.00013 1.90620 A32 1.89253 0.00001 0.00000 0.00004 0.00004 1.89257 A33 1.91517 -0.00000 -0.00003 -0.00002 -0.00005 1.91512 A34 1.93025 -0.00001 0.00003 -0.00002 0.00001 1.93026 A35 1.92717 0.00000 0.00001 0.00001 0.00002 1.92719 A36 1.90208 0.00001 -0.00002 0.00003 0.00001 1.90209 A37 1.89435 0.00000 -0.00000 -0.00001 -0.00001 1.89434 A38 1.89419 0.00000 0.00000 0.00002 0.00003 1.89422 A39 1.98095 0.00002 -0.00002 0.00004 0.00002 1.98097 A40 2.13882 0.00003 -0.00003 0.00010 0.00008 2.13890 A41 2.16338 -0.00004 0.00004 -0.00013 -0.00010 2.16328 A42 1.93167 0.00000 0.00001 0.00000 0.00001 1.93168 A43 2.10994 0.00000 -0.00001 0.00003 0.00002 2.10996 A44 2.24129 -0.00000 -0.00000 -0.00003 -0.00003 2.24125 A45 1.98839 0.00000 -0.00002 0.00002 -0.00000 1.98838 A46 2.08394 -0.00001 0.00001 -0.00002 -0.00001 2.08393 A47 2.21081 0.00000 0.00001 0.00000 0.00001 2.21082 A48 2.11832 -0.00000 -0.00000 -0.00001 -0.00001 2.11831 A49 2.09344 0.00000 -0.00001 0.00002 0.00001 2.09344 A50 2.07143 -0.00000 0.00002 -0.00001 0.00000 2.07143 A51 2.11038 0.00000 -0.00001 0.00001 0.00000 2.11038 A52 2.09646 -0.00000 0.00002 -0.00003 -0.00001 2.09644 A53 2.07616 0.00000 -0.00000 0.00002 0.00001 2.07617 A54 2.09355 -0.00000 0.00000 -0.00001 -0.00000 2.09355 A55 2.10114 0.00000 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-1.00786 D44 1.05817 -0.00001 0.00002 0.00003 0.00006 1.05822 D45 1.04268 0.00000 0.00006 0.00002 0.00008 1.04276 D46 -3.11277 0.00000 0.00004 -0.00008 -0.00004 -3.11281 D47 -1.04667 -0.00000 0.00008 -0.00013 -0.00005 -1.04672 D48 -0.03489 -0.00000 0.00007 0.00001 0.00008 -0.03481 D49 -3.14047 -0.00000 0.00008 -0.00001 0.00008 -3.14039 D50 2.04154 0.00000 0.00003 -0.00002 0.00001 2.04156 D51 -1.06404 0.00000 0.00004 -0.00003 0.00001 -1.06403 D52 -2.13125 0.00000 0.00001 0.00013 0.00014 -2.13111 D53 1.04635 0.00000 0.00002 0.00012 0.00014 1.04649 D54 0.99650 -0.00001 -0.00014 0.00003 -0.00012 0.99639 D55 3.09542 -0.00001 -0.00016 0.00003 -0.00013 3.09529 D56 -1.09090 -0.00001 -0.00013 0.00005 -0.00008 -1.09098 D57 -1.13795 0.00001 -0.00020 0.00027 0.00007 -1.13788 D58 0.96097 0.00001 -0.00022 0.00027 0.00005 0.96102 D59 3.05783 0.00002 -0.00019 0.00029 0.00010 3.05794 D60 3.07311 -0.00000 -0.00016 0.00011 -0.00006 3.07306 D61 -1.11115 -0.00000 -0.00018 0.00011 -0.00008 -1.11123 D62 0.98571 -0.00000 -0.00015 0.00013 -0.00002 0.98569 D63 2.35709 0.00000 0.00011 -0.00009 0.00003 2.35712 D64 -0.79466 0.00000 -0.00006 0.00007 0.00001 -0.79465 D65 -1.78475 -0.00001 0.00013 -0.00023 -0.00010 -1.78484 D66 1.34669 -0.00001 -0.00004 -0.00008 -0.00012 1.34657 D67 0.29572 0.00001 0.00009 -0.00001 0.00008 0.29580 D68 -2.85603 0.00001 -0.00008 0.00014 0.00006 -2.85597 D69 -0.01290 0.00000 0.00005 0.00009 0.00014 -0.01276 D70 3.13967 0.00000 -0.00001 0.00016 0.00015 3.13983 D71 3.10266 -0.00000 0.00008 -0.00011 -0.00002 3.10264 D72 -0.02795 -0.00000 0.00003 -0.00003 -0.00001 -0.02796 D73 2.88416 0.00000 -0.00013 0.00000 -0.00012 2.88403 D74 -0.25796 -0.00000 -0.00009 -0.00006 -0.00015 -0.25811 D75 -0.26895 -0.00000 -0.00007 -0.00007 -0.00014 -0.26909 D76 2.87212 -0.00000 -0.00003 -0.00013 -0.00017 2.87195 D77 3.12915 -0.00000 -0.00000 -0.00001 -0.00001 3.12914 D78 -0.03339 -0.00000 -0.00002 -0.00000 -0.00002 -0.03341 D79 -0.01192 0.00000 -0.00004 0.00006 0.00002 -0.01190 D80 3.10872 0.00000 -0.00005 0.00006 0.00001 3.10873 D81 -3.13231 0.00000 -0.00000 0.00001 0.00001 -3.13230 D82 0.00290 -0.00000 0.00002 -0.00002 -0.00000 0.00289 D83 0.00878 -0.00000 0.00003 -0.00005 -0.00002 0.00875 D84 -3.13921 -0.00000 0.00006 -0.00009 -0.00003 -3.13924 D85 0.00639 -0.00000 0.00001 -0.00002 -0.00000 0.00639 D86 3.13811 -0.00000 -0.00000 -0.00001 -0.00001 3.13809 D87 -3.11449 -0.00000 0.00003 -0.00002 0.00001 -3.11449 D88 0.01722 -0.00000 0.00002 -0.00002 0.00000 0.01722 D89 3.14124 -0.00000 0.00002 -0.00002 -0.00000 3.14123 D90 0.00244 -0.00000 0.00002 -0.00002 -0.00001 0.00244 D91 0.00945 -0.00000 0.00003 -0.00003 0.00000 0.00945 D92 -3.12934 -0.00000 0.00003 -0.00003 -0.00000 -3.12935 D93 3.13886 0.00000 -0.00002 0.00002 0.00000 3.13886 D94 -0.00082 0.00000 -0.00001 0.00001 0.00000 -0.00082 D95 -0.00554 0.00000 -0.00002 0.00002 0.00000 -0.00554 D96 3.13796 0.00000 -0.00001 0.00002 0.00000 3.13797 D97 -0.00015 0.00000 -0.00001 0.00002 0.00001 -0.00014 D98 -3.13530 0.00000 -0.00003 0.00005 0.00002 -3.13529 D99 3.13952 0.00000 -0.00001 0.00002 0.00001 3.13953 D100 0.00436 0.00000 -0.00004 0.00005 0.00002 0.00438 D101 -3.10853 -0.00000 -0.00001 -0.00000 -0.00001 -3.10854 D102 0.02067 0.00000 -0.00001 0.00001 -0.00000 0.02067 D103 -0.00111 -0.00000 -0.00002 0.00001 -0.00001 -0.00113 D104 3.12808 0.00000 -0.00002 0.00003 0.00000 3.12809 D105 -0.02557 -0.00000 0.00010 -0.00022 -0.00013 -0.02570 D106 3.10609 -0.00000 0.00006 -0.00006 0.00000 3.10609 D107 -3.13235 -0.00000 0.00011 -0.00023 -0.00013 -3.13247 D108 -0.00069 -0.00000 0.00007 -0.00007 0.00000 -0.00068 D109 -3.14119 0.00000 -0.00003 0.00004 0.00001 -3.14117 D110 0.00221 0.00000 -0.00004 0.00006 0.00002 0.00224 D111 0.01287 -0.00000 -0.00003 0.00002 -0.00000 0.01287 D112 -3.12691 0.00000 -0.00004 0.00005 0.00001 -3.12690 D113 -3.14122 -0.00000 0.00004 -0.00005 -0.00001 -3.14123 D114 -0.00163 0.00000 0.00003 0.00002 0.00005 -0.00158 D115 -0.00144 -0.00000 0.00005 -0.00008 -0.00003 -0.00146 D116 3.13816 0.00000 0.00004 -0.00001 0.00003 3.13819 D117 -0.00037 0.00000 -0.00000 0.00002 0.00002 -0.00036 D118 3.14112 0.00000 -0.00006 0.00013 0.00007 3.14119 D119 -3.13993 -0.00000 0.00001 -0.00005 -0.00004 -3.13997 D120 0.00157 0.00000 -0.00004 0.00005 0.00001 0.00158 D121 3.13327 0.00000 -0.00009 0.00021 0.00012 3.13339 D122 0.00144 0.00000 -0.00006 0.00006 -0.00000 0.00144 D123 -0.00823 0.00000 -0.00004 0.00011 0.00007 -0.00816 D124 -3.14006 -0.00000 -0.00001 -0.00005 -0.00006 -3.14011 Item Value Threshold Converged? Maximum Force 0.000044 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.002397 0.000006 NO RMS Displacement 0.000505 0.000004 NO Predicted change in Energy=-5.502653D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.013369 7.922848 6.659607 2 9 0 -2.047347 10.795167 2.836830 3 9 0 2.376224 9.523600 -0.064674 4 8 0 1.080724 8.394800 4.428667 5 7 0 1.118766 11.148570 5.103459 6 7 0 2.119727 10.853053 5.976854 7 7 0 2.781035 12.461671 4.512543 8 7 0 -0.512664 7.355579 6.483410 9 7 0 3.789488 4.321691 12.032465 10 6 0 3.085680 11.668767 5.580623 11 6 0 1.539689 12.100484 4.236980 12 6 0 -0.117328 10.395715 5.123089 13 6 0 -0.068656 9.165914 4.163065 14 6 0 -1.365140 8.294160 4.347455 15 6 0 -1.342638 7.065770 3.417912 16 6 0 -1.496235 7.845129 5.780742 17 6 0 -2.219449 7.246578 8.039850 18 6 0 -0.892466 7.016002 7.771394 19 6 0 3.000275 4.782854 11.312728 20 6 0 0.106283 6.451662 8.694435 21 6 0 -0.135124 6.376908 10.077200 22 6 0 0.806917 5.829714 10.936913 23 6 0 2.025276 5.347987 10.428026 24 6 0 2.280950 5.427511 9.049384 25 6 0 1.330324 5.973490 8.196615 26 6 0 0.045638 9.656616 2.720308 27 6 0 1.172235 9.349223 1.951767 28 6 0 1.279927 9.835423 0.654492 29 6 0 0.300717 10.632053 0.073374 30 6 0 -0.828109 10.947168 0.829232 31 6 0 -0.932605 10.457863 2.123392 32 1 0 4.042374 11.698295 6.083313 33 1 0 0.915549 12.485605 3.443141 34 1 0 0.968241 8.011579 5.318306 35 1 0 -2.228384 8.916643 4.100025 36 1 0 -2.766248 7.039040 8.947519 37 1 0 -1.059377 6.767047 10.490357 38 1 0 0.613077 5.779271 12.002809 39 1 0 3.222072 5.059263 8.655733 40 1 0 1.526331 6.028938 7.132438 41 1 0 1.961446 8.742965 2.374982 42 1 0 0.426761 10.992465 -0.940772 43 1 0 -1.626487 11.564220 0.433221 44 1 0 -0.945742 11.052563 4.853219 45 1 0 -0.254896 10.056662 6.150091 46 1 0 -0.445666 6.474137 3.610708 47 1 0 -2.223770 6.440604 3.585339 48 1 0 -1.333390 7.379741 2.371395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878221 0.000000 3 F 8.765048 5.440918 0.000000 4 O 4.686302 4.252121 4.810678 0.000000 5 N 5.468220 3.909830 5.561593 2.835497 0.000000 6 N 5.949868 5.218007 6.191388 3.085355 1.360908 7 N 7.667198 5.375735 5.454085 4.408802 2.199216 8 N 2.570285 5.242477 7.478195 2.800149 4.353460 9 N 9.386948 12.670210 13.243788 9.041314 10.087128 10 C 7.238406 5.885536 6.080661 4.008205 2.089746 11 C 6.637176 4.065845 5.083733 3.738915 1.354290 12 C 4.106460 3.018529 5.821620 2.433353 1.447448 13 C 4.055770 2.885928 4.896851 1.409339 2.495043 14 C 2.863665 3.000405 5.914069 2.449280 3.858625 15 C 3.746266 3.839620 5.656790 2.942895 5.056564 16 C 1.755033 4.203935 7.209860 2.961581 4.267279 17 C 1.729948 6.300280 9.591056 5.024957 5.915371 18 C 2.560600 6.321848 8.853041 4.119270 5.314231 19 C 8.226483 11.552803 12.341369 8.007567 9.089414 20 C 4.004641 7.603664 9.555701 4.787703 5.998432 21 C 4.728019 8.694859 10.911743 6.120139 7.005648 22 C 6.105010 9.920378 11.710783 7.000851 7.900423 23 C 6.798443 10.192364 11.298480 6.794671 7.925878 24 C 6.321989 9.281255 9.992650 5.621065 7.046383 25 C 5.003005 7.961440 9.052407 4.485808 6.032729 26 C 5.280298 2.385469 3.633930 2.362641 3.009475 27 C 6.458915 3.638653 2.355001 2.655999 3.629555 28 C 7.625729 4.093221 1.347702 4.044685 4.641512 29 C 7.855025 3.629972 2.357001 4.958053 5.122280 30 C 6.922077 2.353741 3.618476 4.807719 4.701053 31 C 5.597601 1.365803 4.075393 3.691072 3.683205 32 H 8.023069 6.959885 6.730757 4.735220 3.132059 33 H 6.826478 3.464671 4.817864 4.211084 2.141404 34 H 4.202402 4.795816 5.765856 0.975176 3.147940 35 H 2.855747 2.270967 6.238231 3.366084 4.146299 36 H 2.465102 7.208733 10.669474 6.087471 6.838009 37 H 4.452932 8.705074 11.437246 6.631266 7.277412 38 H 6.804104 10.782033 12.757461 8.026663 8.757062 39 H 7.146003 9.722500 9.833172 5.794762 7.356780 40 H 4.941593 7.344411 8.045707 3.620256 5.522093 41 H 6.616600 4.527169 2.594870 2.261529 3.733849 42 H 8.889477 4.520001 2.593361 6.000534 6.085718 43 H 7.345129 2.558496 4.520368 5.773890 5.433259 44 H 4.163321 2.312058 6.128528 3.369052 2.081833 45 H 3.524478 3.838745 6.769804 2.740249 2.043196 46 H 4.241184 4.672855 5.547136 2.586091 5.150347 47 H 3.503090 4.421947 6.632300 3.930619 5.970108 48 H 4.637462 3.520156 4.928671 3.330264 5.261304 6 7 8 9 10 6 N 0.000000 7 N 2.273584 0.000000 8 N 4.406632 6.387875 0.000000 9 N 9.061855 11.127689 7.648856 0.000000 10 C 1.324935 1.364661 5.689174 9.803119 0.000000 11 C 2.218037 1.321867 5.636730 11.240142 2.093286 12 C 2.437721 3.611295 3.353981 9.994821 3.476961 13 C 3.305342 4.370914 2.976316 10.013952 4.268909 14 C 4.620300 5.881001 2.483939 10.070257 5.720006 15 C 5.734080 6.878855 3.189064 10.396115 6.743508 16 C 4.707573 6.419956 1.304153 8.912773 5.971114 17 C 6.007584 8.040145 2.312466 7.784809 7.331299 18 C 5.197753 7.332805 1.385086 6.880169 6.501795 19 C 8.129836 10.259377 6.502458 1.163421 8.959918 20 C 5.550806 7.795045 2.467548 5.407884 6.766892 21 C 6.475575 8.746069 3.743749 4.842474 7.654839 22 C 7.180501 9.442062 4.889095 3.517114 8.244826 23 C 7.080085 9.282705 5.102113 2.596142 8.035797 24 C 6.237222 8.385250 4.255108 3.520980 7.185622 25 C 5.418545 7.600884 2.870861 4.846614 6.508523 26 C 4.042079 4.308462 4.446056 11.366358 4.633790 27 C 4.400065 4.339717 5.229655 11.564885 4.712765 28 C 5.483463 4.902557 6.583259 12.890206 5.557757 29 C 6.181320 5.404230 7.244683 13.964671 6.257842 30 C 5.932673 5.374609 6.705874 13.810560 6.197916 31 C 4.931741 4.849166 5.367521 12.575392 5.437402 32 H 2.102936 2.154307 6.306158 9.480013 1.081126 33 H 3.245762 2.150403 6.131900 12.193666 3.153652 34 H 3.135854 4.872247 1.995215 8.164229 4.234074 35 H 5.116468 6.150746 3.325829 10.965946 6.164871 36 H 6.873449 8.935675 3.354201 7.738123 8.186295 37 H 6.868323 9.105590 4.086671 5.645295 8.081698 38 H 8.020311 10.269303 5.849427 3.494997 9.057837 39 H 6.477620 8.494479 4.892883 3.502612 7.291121 40 H 4.995957 7.058200 2.517681 5.660992 6.053708 41 H 4.177440 4.366883 4.992519 10.777587 4.483341 42 H 7.123139 6.118809 8.320333 14.970372 7.075014 43 H 6.728428 6.072276 7.453728 14.708143 6.979340 44 H 3.271002 3.998814 4.063591 10.921017 4.142606 45 H 2.510594 4.205057 2.733751 9.156924 3.752682 46 H 5.599535 6.861157 3.005636 9.669309 6.582944 47 H 6.637396 7.884227 3.487676 10.583147 7.713956 48 H 6.081714 6.880336 4.193190 11.354815 6.944283 11 12 13 14 15 11 C 0.000000 12 C 2.537150 0.000000 13 C 3.347228 1.560905 0.000000 14 C 4.789398 2.564210 1.573157 0.000000 15 C 5.858927 3.936692 2.566883 1.540617 0.000000 16 C 5.450512 2.973109 2.529690 1.507689 2.492781 17 C 7.221727 4.779485 4.831069 3.932055 4.707844 18 C 6.652775 4.363120 4.280283 3.685169 4.376979 19 C 10.283347 8.918256 8.930131 8.938744 9.295199 20 C 7.337081 5.325418 5.284987 4.945314 5.506197 21 C 8.347005 6.379212 6.539110 6.165936 6.802847 22 C 9.205901 7.450044 7.601440 7.362900 7.917310 23 C 9.173934 7.629722 7.629604 7.559643 7.964629 24 C 8.260585 6.771305 6.585774 6.604527 6.894037 25 C 7.298122 5.576587 5.330876 5.240903 5.583350 26 C 3.241138 2.519163 1.528201 2.548369 3.021000 27 C 3.595366 3.579860 2.542293 3.645648 3.699774 28 C 4.246433 4.715359 3.817985 4.796858 4.710130 29 C 4.585516 5.072498 4.360226 5.148649 5.157996 30 C 4.306895 4.387085 3.855396 4.439003 4.693747 31 C 3.643856 3.109135 2.564333 3.132915 3.653794 32 H 3.135943 4.463392 5.196237 6.621370 7.587029 33 H 1.080763 2.873447 3.536566 4.856700 5.871513 34 H 4.267898 2.626912 1.934483 2.543043 3.137867 35 H 4.934974 2.773242 2.174979 1.092656 2.162303 36 H 8.145458 5.736751 5.889957 4.969811 5.709985 37 H 8.620059 6.546927 6.838912 6.337256 7.084416 38 H 10.056065 8.317187 8.567129 8.297135 8.898334 39 H 8.481426 7.218648 6.919360 7.075898 7.231695 40 H 6.726628 5.080142 4.604540 4.609552 4.806632 41 H 3.862362 3.821645 2.738146 3.893360 3.849372 42 H 5.410677 6.117397 5.443425 6.201379 6.127629 43 H 4.978035 5.063381 4.700047 5.107135 5.406016 44 H 2.766813 1.091123 2.192039 2.835574 4.255838 45 H 3.325317 1.090236 2.185495 2.754732 4.194451 46 H 5.999135 4.215907 2.773607 2.168112 1.091677 47 H 6.828067 4.737581 3.522159 2.180307 1.093279 48 H 5.832701 4.259897 2.828435 2.177610 1.092640 16 17 18 19 20 16 C 0.000000 17 C 2.446400 0.000000 18 C 2.239350 1.373360 0.000000 19 C 7.758802 6.635298 5.716767 0.000000 20 C 3.605472 2.543502 1.472408 4.244475 0.000000 21 C 4.740026 3.041633 2.509730 3.728038 1.405668 22 C 5.996042 4.422598 3.783608 2.459263 2.430312 23 C 6.343028 5.227401 4.284061 1.432724 2.811755 24 C 5.549416 4.957998 3.771886 2.460841 2.429824 25 C 4.162801 3.774416 2.491674 3.730484 1.405258 26 C 3.876224 6.263899 5.776362 10.310825 6.779794 27 C 4.903476 7.279381 6.601134 10.574547 7.415908 28 C 6.160096 8.572705 7.957307 11.919985 8.801589 29 C 6.600760 9.015399 8.588308 12.954683 9.583119 30 C 5.881028 8.223333 7.978209 12.749862 9.107365 31 C 4.529930 6.853670 6.614223 11.494223 7.765794 32 H 6.753860 7.928193 7.009003 8.732472 7.059599 33 H 5.728446 7.642339 7.205501 11.207536 8.039868 34 H 2.513005 4.260680 3.235899 7.105416 3.817665 35 H 2.123439 4.279184 4.344660 9.820905 5.712741 36 H 3.505879 1.079779 2.212433 6.628527 2.942872 37 H 4.851142 2.753307 2.735433 4.592831 2.164154 38 H 6.887023 5.087360 4.658436 2.677270 3.413837 39 H 6.187814 5.896931 4.641153 2.680525 3.412976 40 H 3.776446 4.041895 2.689450 4.604352 2.152921 41 H 4.935673 7.197902 6.344169 9.830816 6.973320 42 H 7.666967 10.083931 9.667184 13.976069 10.656398 43 H 6.514951 8.766667 8.664518 13.629289 9.868557 44 H 3.383929 5.124692 4.981205 9.828813 6.085227 45 H 2.562854 3.915001 3.504388 8.066103 4.427208 46 H 2.773510 4.833246 4.219545 8.605583 5.113652 47 H 2.705881 4.526841 4.430183 9.473718 5.615349 48 H 3.444815 5.738834 5.430167 10.269952 6.550941 21 22 23 24 25 21 C 0.000000 22 C 1.387793 0.000000 23 C 2.418488 1.405498 0.000000 24 C 2.791983 2.428437 1.404403 0.000000 25 C 2.418033 2.793540 2.419382 1.388883 0.000000 26 C 8.056861 9.096006 9.049429 7.933420 6.723524 27 C 8.750229 9.656773 9.411936 8.184451 7.100612 28 C 10.136623 11.045254 10.780288 9.534461 8.473528 29 C 10.879924 11.888448 11.752203 10.563017 9.420687 30 C 10.338879 11.446697 11.472989 10.378042 9.147384 31 C 8.975145 10.105635 10.189546 9.143344 7.881274 32 H 7.856194 8.274410 7.954346 7.157019 6.677922 33 H 9.079142 10.023438 10.048169 9.116521 8.073115 34 H 5.151372 6.029537 5.858438 4.724569 3.545360 35 H 6.823387 8.092294 8.418582 7.550118 6.173216 36 H 2.938947 4.264700 5.292472 5.299207 4.298972 37 H 1.084966 2.135664 3.395983 3.876666 3.406121 38 H 2.150568 1.084551 2.158762 3.410023 3.878051 39 H 3.876533 3.410329 2.157939 1.084563 2.150653 40 H 3.398990 3.877019 3.401991 2.146123 1.083497 41 H 8.325743 9.117381 8.739649 7.459354 6.477632 42 H 11.958879 12.956771 12.793160 11.584901 10.464147 43 H 11.051638 12.212026 12.323679 11.276769 10.013455 44 H 7.057537 8.207393 8.511616 7.724024 6.492746 45 H 5.383040 6.473655 6.758072 6.022080 4.834612 46 H 6.474674 7.460397 7.338228 6.173253 4.943210 47 H 6.819880 7.975206 8.128381 7.153646 5.840689 48 H 7.862630 8.963906 8.962029 7.840292 6.557904 26 27 28 29 30 26 C 0.000000 27 C 1.397987 0.000000 28 C 2.413097 1.389572 0.000000 29 C 2.832455 2.435889 1.389665 0.000000 30 C 2.450536 2.795513 2.389629 1.394585 0.000000 31 C 1.398308 2.385139 2.727709 2.398749 1.387512 32 H 5.608223 5.552073 6.369734 7.159347 7.203553 33 H 3.046706 3.482381 3.864299 3.894741 3.498522 34 H 3.210441 3.628290 5.017441 5.900998 5.656531 35 H 2.760861 4.045534 5.002410 5.054988 4.096570 36 H 7.316868 8.353989 9.641866 10.053182 9.216096 37 H 8.363272 9.195392 10.565582 11.193822 10.529208 38 H 10.075744 10.680855 12.069853 12.882487 12.394878 39 H 8.151973 8.218805 9.518587 10.641767 10.598373 40 H 5.900796 6.163524 7.517569 8.515937 8.334434 41 H 2.150426 1.081441 2.148958 3.409410 3.876787 42 H 3.915770 3.409217 2.147441 1.083640 2.170176 43 H 3.415512 3.878793 3.388944 2.170838 1.083967 44 H 2.735108 3.975628 4.905543 4.957561 4.027086 45 H 3.466088 4.490334 5.710187 6.129133 5.425229 46 H 3.341012 3.692669 4.797409 5.509817 5.281182 47 H 4.030040 4.760407 5.691270 6.022888 5.463801 48 H 2.684700 3.214514 3.975872 4.304502 3.919198 31 32 33 34 35 31 C 0.000000 32 H 6.478431 0.000000 33 H 3.044528 4.167421 0.000000 34 H 4.450280 4.860803 4.851384 0.000000 35 H 2.821610 7.140969 4.801386 3.538610 0.000000 36 H 7.849797 8.733251 8.574315 5.297492 5.226173 37 H 9.145726 8.352671 9.287922 5.692996 6.842783 38 H 11.039983 9.046290 10.878158 7.056339 8.964987 39 H 9.438098 7.167076 9.361715 4.993431 8.083398 40 H 7.124064 6.290687 7.461402 2.744706 5.624256 41 H 3.373382 5.178412 4.030163 3.191322 4.534382 42 H 3.394521 7.931496 4.656938 6.953771 6.063700 43 H 2.135925 8.004843 4.046050 6.574034 4.562609 44 H 2.793886 5.177973 2.739769 3.623150 2.602812 45 H 4.102993 4.600647 3.820639 2.523944 3.065464 46 H 4.280104 7.317657 6.165933 2.697916 3.063225 47 H 4.465733 8.552647 6.813046 3.957281 2.528971 48 H 3.113996 7.831161 5.681216 3.792230 2.480170 36 37 38 39 40 36 H 0.000000 37 H 2.316838 0.000000 38 H 4.726695 2.461770 0.000000 39 H 6.313844 4.961166 4.304437 0.000000 40 H 4.768759 4.301896 4.961540 2.477142 0.000000 41 H 8.273614 8.881944 10.163495 7.389633 5.494421 42 H 11.117696 12.277356 13.955228 11.623664 9.540565 43 H 9.709252 11.157082 13.127705 11.551307 9.244411 44 H 6.015472 7.082082 9.019654 8.231004 6.045064 45 H 4.820636 5.505149 7.300942 6.583430 4.512244 46 H 5.846859 6.913176 8.487115 6.395815 4.060734 47 H 5.422673 7.010111 8.907237 7.567972 5.178286 48 H 6.739033 8.146657 9.955620 8.101220 5.715786 41 42 43 44 45 41 H 0.000000 42 H 4.290656 0.000000 43 H 4.960159 2.535859 0.000000 44 H 4.464039 5.954638 4.501288 0.000000 45 H 4.570494 7.184756 6.069316 1.775095 0.000000 46 H 3.531118 6.472433 6.115530 4.770314 4.395377 47 H 4.927664 6.944813 6.045167 4.950864 4.850804 48 H 3.565717 5.207720 4.620854 4.449646 4.754745 46 47 48 46 H 0.000000 47 H 1.778601 0.000000 48 H 1.773152 1.774378 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319756 0.0727128 0.0650448 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2446120913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1859730181 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000157 0.000057 -0.000117 Rot= 1.000000 -0.000003 0.000002 -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. SCF Done: E(RB3LYP) = -1795.48180293 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003285 0.000008459 0.000007760 2 9 0.000001422 -0.000007461 0.000012482 3 9 0.000000578 -0.000000282 -0.000000624 4 8 0.000017250 -0.000004567 -0.000002495 5 7 0.000018593 -0.000020853 0.000000230 6 7 -0.000011262 0.000012351 0.000003227 7 7 -0.000000521 0.000003368 0.000012021 8 7 0.000017811 -0.000002415 -0.000004447 9 7 0.000001738 0.000006230 0.000005188 10 6 0.000000130 -0.000003754 -0.000009101 11 6 -0.000008055 0.000002287 -0.000002272 12 6 -0.000009833 0.000013921 -0.000009292 13 6 -0.000005018 -0.000009280 0.000000947 14 6 -0.000001158 -0.000005601 0.000005484 15 6 0.000004018 -0.000004601 -0.000006246 16 6 -0.000022205 -0.000002935 0.000000379 17 6 -0.000002011 -0.000005234 -0.000006019 18 6 -0.000008995 0.000009784 0.000005925 19 6 0.000001455 -0.000013342 -0.000004869 20 6 0.000002038 -0.000000527 -0.000000924 21 6 0.000002986 -0.000001189 0.000000136 22 6 0.000001921 0.000000122 -0.000000251 23 6 -0.000005314 0.000007431 0.000001954 24 6 -0.000001037 0.000000596 0.000000658 25 6 0.000001311 -0.000000863 0.000002124 26 6 -0.000001001 0.000012848 -0.000006912 27 6 -0.000000873 0.000001011 0.000004042 28 6 0.000000925 0.000001016 -0.000009026 29 6 -0.000000451 -0.000000408 0.000001888 30 6 0.000005614 -0.000000555 -0.000000641 31 6 0.000001849 -0.000003145 0.000005920 32 1 0.000001993 0.000000147 0.000001344 33 1 -0.000005217 -0.000001837 -0.000003807 34 1 -0.000000338 -0.000001203 0.000004876 35 1 -0.000007903 0.000009175 -0.000005886 36 1 -0.000000789 -0.000004872 0.000002091 37 1 -0.000003812 0.000000931 -0.000000973 38 1 0.000000553 -0.000000949 0.000002600 39 1 0.000002609 -0.000000233 0.000000526 40 1 -0.000001379 -0.000000047 -0.000002520 41 1 0.000004305 -0.000002190 0.000001751 42 1 0.000004135 0.000000860 -0.000003668 43 1 -0.000004311 0.000001710 0.000000372 44 1 -0.000001037 0.000008997 -0.000006852 45 1 0.000000506 -0.000009474 0.000003627 46 1 0.000003938 -0.000001104 0.000000819 47 1 -0.000000432 0.000004714 0.000002322 48 1 0.000001987 0.000002964 -0.000003868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022205 RMS 0.000006084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034253 RMS 0.000005211 Search for a local minimum. Step number 12 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -4.92D-08 DEPred=-5.50D-08 R= 8.94D-01 Trust test= 8.94D-01 RLast= 2.36D-03 DXMaxT set to 3.05D-01 ITU= 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00231 0.00283 0.00295 0.00648 0.00658 Eigenvalues --- 0.00952 0.01083 0.01130 0.01304 0.01542 Eigenvalues --- 0.01721 0.01743 0.01830 0.01996 0.02018 Eigenvalues --- 0.02024 0.02085 0.02093 0.02114 0.02129 Eigenvalues --- 0.02130 0.02131 0.02160 0.02167 0.02169 Eigenvalues --- 0.02186 0.02195 0.02206 0.02224 0.02225 Eigenvalues --- 0.02234 0.02317 0.02406 0.02460 0.02543 Eigenvalues --- 0.03393 0.04427 0.04606 0.04845 0.05123 Eigenvalues --- 0.05455 0.05552 0.05573 0.05782 0.06718 Eigenvalues --- 0.07310 0.07576 0.08150 0.09655 0.12948 Eigenvalues --- 0.15432 0.15944 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16011 0.16030 0.16117 0.17313 0.17641 Eigenvalues --- 0.19110 0.19459 0.21258 0.22045 0.22417 Eigenvalues --- 0.22965 0.23415 0.23443 0.23730 0.23830 Eigenvalues --- 0.23984 0.24041 0.24479 0.24787 0.24851 Eigenvalues --- 0.25003 0.25030 0.25152 0.25345 0.25835 Eigenvalues --- 0.26184 0.27546 0.28535 0.29215 0.29794 Eigenvalues --- 0.31969 0.32220 0.33665 0.34232 0.34442 Eigenvalues --- 0.34547 0.34853 0.34986 0.35309 0.35323 Eigenvalues --- 0.35383 0.35390 0.35423 0.35453 0.35533 Eigenvalues --- 0.35761 0.35809 0.35936 0.36124 0.36427 Eigenvalues --- 0.38046 0.39941 0.40628 0.41164 0.41856 Eigenvalues --- 0.42395 0.43917 0.44763 0.44812 0.45496 Eigenvalues --- 0.45937 0.46075 0.46403 0.46480 0.47206 Eigenvalues --- 0.47527 0.47926 0.48509 0.49399 0.50098 Eigenvalues --- 0.51849 0.52440 0.53573 0.55450 0.57136 Eigenvalues --- 0.60846 0.64144 1.25520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.90677605D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.21357 0.02555 -0.16857 -0.05862 -0.01194 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041863 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 0.00000 0.00001 0.00001 0.00003 3.31656 R2 3.26913 -0.00000 0.00002 -0.00000 0.00002 3.26915 R3 2.58099 0.00000 -0.00001 0.00001 0.00001 2.58100 R4 2.54679 0.00000 0.00000 0.00000 0.00000 2.54679 R5 2.66326 0.00002 -0.00000 0.00002 0.00002 2.66328 R6 1.84282 0.00000 -0.00001 -0.00001 -0.00002 1.84280 R7 2.57174 -0.00001 0.00004 -0.00002 0.00002 2.57177 R8 2.55924 -0.00000 -0.00003 -0.00001 -0.00004 2.55920 R9 2.73528 -0.00001 0.00003 -0.00002 0.00001 2.73529 R10 2.50377 0.00000 -0.00000 0.00000 -0.00000 2.50377 R11 2.57883 -0.00000 0.00001 -0.00000 0.00001 2.57884 R12 2.49797 0.00000 0.00001 0.00001 0.00002 2.49799 R13 2.46449 0.00001 -0.00002 0.00002 -0.00001 2.46449 R14 2.61743 0.00001 -0.00000 0.00002 0.00001 2.61745 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.04303 0.00000 -0.00000 0.00001 0.00000 2.04304 R17 2.04235 0.00001 -0.00001 0.00001 0.00001 2.04235 R18 2.94968 -0.00000 -0.00001 -0.00001 -0.00003 2.94965 R19 2.06192 0.00001 -0.00001 0.00002 0.00001 2.06193 R20 2.06025 0.00001 -0.00001 0.00002 0.00001 2.06025 R21 2.97284 0.00000 0.00000 -0.00000 -0.00000 2.97284 R22 2.88788 -0.00000 0.00000 -0.00001 -0.00001 2.88787 R23 2.91134 0.00000 0.00000 0.00000 0.00000 2.91135 R24 2.84912 0.00001 -0.00002 0.00002 0.00001 2.84913 R25 2.06482 0.00001 -0.00002 0.00003 0.00001 2.06483 R26 2.06297 0.00000 -0.00000 0.00001 0.00001 2.06298 R27 2.06600 -0.00000 -0.00001 -0.00001 -0.00001 2.06598 R28 2.06479 0.00000 -0.00001 0.00001 0.00000 2.06479 R29 2.59527 -0.00000 0.00000 -0.00000 0.00000 2.59528 R30 2.04049 0.00000 -0.00000 0.00001 0.00001 2.04049 R31 2.78245 0.00001 -0.00001 0.00002 0.00000 2.78245 R32 2.70746 0.00001 -0.00001 0.00001 0.00001 2.70746 R33 2.65633 0.00000 -0.00000 0.00001 0.00001 2.65633 R34 2.65555 0.00000 -0.00000 0.00000 0.00000 2.65556 R35 2.62255 0.00000 0.00000 0.00001 0.00001 2.62256 R36 2.05029 0.00000 -0.00001 0.00001 0.00000 2.05029 R37 2.65601 -0.00000 0.00000 -0.00000 -0.00000 2.65600 R38 2.04951 0.00000 -0.00000 0.00001 0.00000 2.04951 R39 2.65394 0.00000 -0.00000 0.00000 0.00000 2.65394 R40 2.62461 0.00000 0.00000 0.00000 0.00001 2.62462 R41 2.04953 0.00000 -0.00000 0.00001 0.00000 2.04953 R42 2.04751 0.00000 -0.00000 0.00001 0.00000 2.04751 R43 2.64181 0.00000 -0.00001 -0.00000 -0.00001 2.64181 R44 2.64242 -0.00002 0.00001 -0.00003 -0.00002 2.64240 R45 2.62591 0.00001 -0.00001 0.00002 0.00001 2.62592 R46 2.04363 0.00000 -0.00001 0.00002 0.00001 2.04364 R47 2.62609 0.00000 -0.00000 0.00000 0.00000 2.62609 R48 2.63538 0.00001 0.00000 0.00001 0.00002 2.63540 R49 2.04778 0.00000 -0.00001 0.00001 0.00000 2.04779 R50 2.62202 0.00000 -0.00000 0.00001 0.00000 2.62202 R51 2.04840 0.00000 -0.00001 0.00001 0.00000 2.04841 A1 1.55631 0.00000 -0.00001 0.00000 -0.00001 1.55630 A2 1.86803 -0.00000 0.00001 -0.00005 -0.00004 1.86798 A3 1.91202 0.00001 -0.00000 0.00002 0.00002 1.91204 A4 2.10188 0.00001 -0.00004 0.00007 0.00003 2.10190 A5 2.26489 -0.00002 0.00006 -0.00007 -0.00001 2.26489 A6 1.78300 -0.00000 -0.00001 -0.00000 -0.00001 1.78298 A7 1.78651 0.00000 -0.00001 0.00002 0.00000 1.78651 A8 1.96736 -0.00000 0.00002 -0.00002 0.00000 1.96736 A9 2.01421 -0.00000 0.00001 -0.00001 -0.00000 2.01421 A10 2.12106 0.00000 -0.00001 0.00000 -0.00000 2.12106 A11 2.14789 0.00000 -0.00001 0.00001 0.00000 2.14789 A12 1.92896 -0.00000 0.00002 -0.00003 -0.00001 1.92895 A13 2.14233 -0.00000 0.00001 -0.00002 -0.00001 2.14232 A14 2.21189 0.00001 -0.00002 0.00004 0.00002 2.21191 A15 1.95501 0.00000 0.00001 -0.00001 -0.00000 1.95500 A16 1.90912 -0.00001 0.00002 -0.00007 -0.00005 1.90907 A17 1.85697 0.00000 -0.00004 0.00005 0.00002 1.85699 A18 1.92394 0.00000 0.00003 0.00000 0.00004 1.92398 A19 1.91589 -0.00001 -0.00002 -0.00004 -0.00006 1.91583 A20 1.90117 0.00000 -0.00000 0.00006 0.00006 1.90123 A21 1.91835 0.00001 -0.00006 0.00006 0.00000 1.91835 A22 1.92498 0.00001 0.00000 0.00007 0.00007 1.92506 A23 1.86776 0.00000 0.00001 0.00001 0.00002 1.86778 A24 1.91645 -0.00001 0.00004 -0.00006 -0.00002 1.91643 A25 1.90710 -0.00001 0.00005 -0.00010 -0.00004 1.90706 A26 1.92861 0.00000 -0.00005 0.00002 -0.00003 1.92858 A27 1.93808 -0.00001 0.00002 -0.00005 -0.00003 1.93805 A28 1.92637 0.00000 0.00000 -0.00003 -0.00003 1.92634 A29 1.88479 -0.00000 -0.00002 -0.00003 -0.00005 1.88474 A30 1.91493 0.00001 -0.00002 0.00005 0.00003 1.91496 A31 1.90620 0.00000 0.00003 0.00002 0.00005 1.90625 A32 1.89257 -0.00000 -0.00001 0.00004 0.00003 1.89260 A33 1.91512 0.00000 -0.00002 -0.00000 -0.00002 1.91510 A34 1.93026 -0.00001 0.00003 -0.00005 -0.00002 1.93023 A35 1.92719 -0.00000 0.00002 -0.00001 0.00000 1.92719 A36 1.90209 0.00000 -0.00001 0.00003 0.00002 1.90210 A37 1.89434 0.00000 -0.00001 0.00001 -0.00000 1.89434 A38 1.89422 0.00000 0.00000 0.00002 0.00002 1.89424 A39 1.98097 -0.00000 -0.00000 0.00000 0.00000 1.98097 A40 2.13890 0.00001 0.00002 0.00004 0.00006 2.13896 A41 2.16328 -0.00001 -0.00002 -0.00005 -0.00006 2.16322 A42 1.93168 0.00000 0.00000 -0.00000 0.00000 1.93168 A43 2.10996 0.00000 0.00000 0.00002 0.00002 2.10998 A44 2.24125 -0.00000 -0.00001 -0.00001 -0.00002 2.24123 A45 1.98838 0.00000 -0.00001 0.00001 0.00000 1.98838 A46 2.08393 -0.00000 0.00001 -0.00001 -0.00001 2.08393 A47 2.21082 0.00000 0.00000 0.00000 0.00000 2.21082 A48 2.11831 0.00000 -0.00001 0.00000 -0.00000 2.11831 A49 2.09344 0.00000 0.00000 0.00000 0.00001 2.09345 A50 2.07143 -0.00000 0.00001 -0.00001 -0.00000 2.07143 A51 2.11038 0.00000 -0.00001 0.00001 0.00000 2.11038 A52 2.09644 -0.00000 0.00000 -0.00002 -0.00002 2.09643 A53 2.07617 0.00000 0.00001 0.00001 0.00001 2.07619 A54 2.09355 -0.00000 0.00000 -0.00001 -0.00000 2.09355 A55 2.10116 0.00000 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2.07451 A74 2.13692 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06376 -0.00000 -0.00000 0.00000 0.00000 2.06376 A76 2.09446 -0.00000 0.00001 -0.00002 -0.00001 2.09445 A77 2.12496 0.00000 -0.00001 0.00002 0.00001 2.12497 A78 2.07923 -0.00000 0.00001 -0.00001 0.00000 2.07923 A79 2.12562 0.00000 -0.00001 0.00002 0.00001 2.12563 A80 2.07834 -0.00000 0.00000 -0.00002 -0.00001 2.07833 A81 2.08233 -0.00002 0.00002 -0.00005 -0.00003 2.08231 A82 2.05058 0.00002 -0.00001 0.00005 0.00004 2.05062 A83 2.15023 0.00000 -0.00001 -0.00000 -0.00001 2.15022 A84 3.13972 -0.00001 -0.00021 0.00005 -0.00015 3.13957 A85 3.14470 -0.00001 0.00008 -0.00048 -0.00039 3.14431 D1 -0.00026 -0.00000 0.00002 -0.00012 -0.00010 -0.00036 D2 3.13212 -0.00000 -0.00001 0.00002 0.00001 3.13213 D3 0.00730 0.00001 -0.00002 0.00014 0.00012 0.00741 D4 -3.11038 0.00000 -0.00003 0.00013 0.00010 -3.11028 D5 1.16505 0.00000 0.00033 -0.00006 0.00027 1.16533 D6 -0.95044 0.00000 0.00031 -0.00007 0.00025 -0.95020 D7 -3.04906 -0.00001 0.00037 -0.00013 0.00023 -3.04883 D8 0.01102 -0.00000 -0.00002 -0.00010 -0.00012 0.01090 D9 3.06141 -0.00000 0.00018 0.00015 0.00032 3.06173 D10 -0.01335 0.00000 0.00004 0.00003 0.00007 -0.01328 D11 3.12864 0.00000 -0.00009 0.00005 -0.00004 3.12860 D12 -3.05259 -0.00000 -0.00017 -0.00026 -0.00043 -3.05302 D13 0.08940 -0.00000 -0.00030 -0.00024 -0.00054 0.08886 D14 -1.58439 -0.00000 -0.00034 -0.00013 -0.00047 -1.58486 D15 2.56028 -0.00000 -0.00040 -0.00008 -0.00048 2.55979 D16 0.50923 -0.00001 -0.00039 -0.00015 -0.00053 0.50869 D17 1.44532 0.00000 -0.00011 0.00019 0.00008 1.44539 D18 -0.69321 0.00000 -0.00017 0.00023 0.00006 -0.69314 D19 -2.74426 -0.00000 -0.00015 0.00017 0.00001 -2.74425 D20 -0.00561 0.00001 -0.00001 0.00014 0.00014 -0.00547 D21 3.12866 0.00000 0.00001 0.00003 0.00005 3.12871 D22 -0.00202 -0.00000 0.00003 -0.00013 -0.00010 -0.00211 D23 -3.13617 -0.00000 0.00001 -0.00001 -0.00000 -3.13617 D24 0.00911 0.00000 -0.00004 0.00005 0.00001 0.00912 D25 -3.13290 0.00000 0.00010 0.00003 0.00013 -3.13278 D26 -0.00688 0.00000 -0.00002 0.00007 0.00005 -0.00683 D27 -3.13912 -0.00000 0.00001 -0.00007 -0.00006 -3.13918 D28 0.01284 0.00000 -0.00000 0.00004 0.00004 0.01289 D29 -3.13887 -0.00000 0.00001 -0.00007 -0.00006 -3.13893 D30 0.90708 0.00000 0.00014 -0.00009 0.00005 0.90713 D31 3.02769 0.00001 0.00014 -0.00001 0.00013 3.02782 D32 -1.13759 -0.00000 0.00013 -0.00009 0.00005 -1.13754 D33 3.03715 -0.00000 0.00019 -0.00018 0.00001 3.03716 D34 -1.12543 0.00000 0.00019 -0.00010 0.00009 -1.12533 D35 0.99248 -0.00001 0.00019 -0.00018 0.00001 0.99249 D36 -1.15176 -0.00000 0.00020 -0.00013 0.00007 -1.15169 D37 0.96885 0.00000 0.00019 -0.00005 0.00015 0.96900 D38 3.08676 -0.00000 0.00019 -0.00013 0.00007 3.08682 D39 -1.01884 -0.00000 -0.00000 0.00002 0.00002 -1.01882 D40 1.10877 0.00000 -0.00001 0.00003 0.00002 1.10879 D41 -3.10833 0.00000 -0.00003 0.00004 0.00001 -3.10832 D42 -3.13548 -0.00001 0.00004 -0.00005 -0.00001 -3.13549 D43 -1.00786 -0.00000 0.00003 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D62 0.98569 -0.00000 -0.00008 0.00015 0.00007 0.98576 D63 2.35712 -0.00000 -0.00009 -0.00026 -0.00035 2.35676 D64 -0.79465 0.00000 -0.00013 -0.00011 -0.00024 -0.79489 D65 -1.78484 -0.00001 -0.00008 -0.00031 -0.00039 -1.78524 D66 1.34657 -0.00000 -0.00012 -0.00016 -0.00028 1.34630 D67 0.29580 -0.00000 -0.00007 -0.00023 -0.00030 0.29550 D68 -2.85597 0.00000 -0.00010 -0.00008 -0.00018 -2.85615 D69 -0.01276 -0.00000 0.00002 -0.00013 -0.00012 -0.01287 D70 3.13983 -0.00000 0.00001 -0.00001 -0.00001 3.13982 D71 3.10264 -0.00000 0.00002 -0.00012 -0.00010 3.10254 D72 -0.02796 0.00000 0.00001 0.00000 0.00001 -0.02795 D73 2.88403 0.00000 -0.00011 0.00001 -0.00011 2.88393 D74 -0.25811 0.00000 -0.00012 -0.00001 -0.00013 -0.25824 D75 -0.26909 -0.00000 -0.00010 -0.00012 -0.00022 -0.26932 D76 2.87195 -0.00000 -0.00011 -0.00014 -0.00024 2.87171 D77 3.12914 -0.00000 -0.00001 -0.00000 -0.00001 3.12913 D78 -0.03341 0.00000 -0.00002 0.00001 -0.00002 -0.03342 D79 -0.01190 0.00000 -0.00001 0.00001 0.00001 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D98 -3.13529 0.00000 -0.00001 0.00003 0.00002 -3.13526 D99 3.13953 0.00000 -0.00000 0.00000 0.00000 3.13953 D100 0.00438 0.00000 -0.00001 0.00003 0.00002 0.00440 D101 -3.10854 0.00000 -0.00000 -0.00000 -0.00000 -3.10855 D102 0.02067 0.00000 -0.00001 0.00002 0.00001 0.02068 D103 -0.00113 -0.00000 -0.00000 -0.00001 -0.00001 -0.00114 D104 3.12809 -0.00000 -0.00001 0.00001 0.00000 3.12809 D105 -0.02570 -0.00000 -0.00001 -0.00004 -0.00005 -0.02575 D106 3.10609 -0.00000 0.00002 -0.00005 -0.00003 3.10606 D107 -3.13247 -0.00000 -0.00001 -0.00004 -0.00005 -3.13252 D108 -0.00068 -0.00000 0.00002 -0.00004 -0.00002 -0.00071 D109 -3.14117 0.00000 -0.00001 0.00003 0.00002 -3.14116 D110 0.00224 0.00000 -0.00002 0.00006 0.00004 0.00228 D111 0.01287 0.00000 -0.00000 0.00001 0.00001 0.01288 D112 -3.12690 0.00000 -0.00001 0.00004 0.00003 -3.12687 D113 -3.14123 -0.00000 0.00001 -0.00002 -0.00002 -3.14125 D114 -0.00158 -0.00000 0.00002 -0.00001 0.00001 -0.00157 D115 -0.00146 -0.00000 0.00001 -0.00005 -0.00004 -0.00150 D116 3.13819 -0.00000 0.00003 -0.00004 -0.00001 3.13818 D117 -0.00036 -0.00000 0.00001 0.00000 0.00001 -0.00035 D118 3.14119 0.00000 0.00000 0.00003 0.00004 3.14123 D119 -3.13997 -0.00000 -0.00001 -0.00001 -0.00002 -3.13999 D120 0.00158 0.00000 -0.00002 0.00002 0.00001 0.00159 D121 3.13339 0.00000 0.00001 0.00004 0.00005 3.13344 D122 0.00144 0.00000 -0.00002 0.00005 0.00003 0.00147 D123 -0.00816 0.00000 0.00001 0.00001 0.00002 -0.00814 D124 -3.14011 0.00000 -0.00002 0.00002 -0.00000 -3.14011 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002599 0.000006 NO RMS Displacement 0.000419 0.000004 NO Predicted change in Energy=-2.399387D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.013217 7.923438 6.659820 2 9 0 -2.047221 10.795017 2.836970 3 9 0 2.376189 9.523401 -0.064791 4 8 0 1.080892 8.394854 4.428789 5 7 0 1.118688 11.148721 5.103276 6 7 0 2.119506 10.853770 5.977043 7 7 0 2.780610 12.462339 4.512583 8 7 0 -0.512662 7.355526 6.483396 9 7 0 3.789322 4.321229 12.032398 10 6 0 3.085289 11.669708 5.580860 11 6 0 1.539459 12.100640 4.236758 12 6 0 -0.117333 10.395737 5.122986 13 6 0 -0.068545 9.165866 4.163083 14 6 0 -1.365033 8.294116 4.347451 15 6 0 -1.342405 7.065660 3.417994 16 6 0 -1.496194 7.845218 5.780778 17 6 0 -2.219325 7.247009 8.040013 18 6 0 -0.892407 7.016164 7.771461 19 6 0 3.000118 4.782201 11.312529 20 6 0 0.106302 6.451631 8.694428 21 6 0 -0.134911 6.377181 10.077246 22 6 0 0.807077 5.829793 10.936900 23 6 0 2.025179 5.347549 10.427892 24 6 0 2.280663 5.426763 9.049196 25 6 0 1.330093 5.972940 8.196487 26 6 0 0.045751 9.656510 2.720311 27 6 0 1.172310 9.349084 1.951734 28 6 0 1.279942 9.835263 0.654438 29 6 0 0.300732 10.631935 0.073377 30 6 0 -0.828057 10.947077 0.829295 31 6 0 -0.932509 10.457760 2.123456 32 1 0 4.041850 11.699671 6.083785 33 1 0 0.915393 12.485318 3.442641 34 1 0 0.968263 8.011525 5.318352 35 1 0 -2.228238 8.916619 4.099902 36 1 0 -2.766078 7.039591 8.947741 37 1 0 -1.058965 6.767719 10.490474 38 1 0 0.613400 5.779585 12.002838 39 1 0 3.221593 5.058115 8.655460 40 1 0 1.525935 6.028130 7.132266 41 1 0 1.961529 8.742812 2.374928 42 1 0 0.426742 10.992335 -0.940780 43 1 0 -1.626456 11.564134 0.433329 44 1 0 -0.945790 11.052522 4.853070 45 1 0 -0.254839 10.056700 6.150005 46 1 0 -0.445475 6.474027 3.611008 47 1 0 -2.223584 6.440548 3.585325 48 1 0 -1.332947 7.379557 2.371455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877837 0.000000 3 F 8.765042 5.440935 0.000000 4 O 4.686305 4.252030 4.810787 0.000000 5 N 5.467899 3.909505 5.561644 2.835514 0.000000 6 N 5.949611 5.217770 6.191892 3.085786 1.360919 7 N 7.666856 5.375462 5.454656 4.409138 2.199203 8 N 2.570297 5.242270 7.478227 2.800183 4.353661 9 N 9.386961 12.670085 13.243923 9.041287 10.087599 10 C 7.238126 5.885293 6.081351 4.008684 2.089745 11 C 6.636798 4.065505 5.083857 3.738984 1.354271 12 C 4.106125 3.018238 5.821653 2.433348 1.447453 13 C 4.055664 2.885805 4.896884 1.409348 2.495034 14 C 2.863732 3.000240 5.914031 2.449349 3.858615 15 C 3.746577 3.839591 5.656696 2.942929 5.056534 16 C 1.755048 4.203683 7.209876 2.961645 4.267288 17 C 1.729957 6.299971 9.591066 5.024929 5.915244 18 C 2.560610 6.321592 8.853067 4.119241 5.314296 19 C 8.226498 11.552692 12.341461 8.007532 9.089949 20 C 4.004652 7.603452 9.555735 4.787653 5.998663 21 C 4.728039 8.694584 10.911701 6.119987 7.005675 22 C 6.105031 9.920148 11.710767 7.000716 7.900587 23 C 6.798455 10.192224 11.298555 6.794629 7.926339 24 C 6.321998 9.281190 9.992814 5.621137 7.047076 25 C 5.003011 7.961350 9.052557 4.485902 6.033353 26 C 5.280204 2.385443 3.633930 2.362666 3.009387 27 C 6.458884 3.638646 2.355012 2.656072 3.629571 28 C 7.625674 4.093237 1.347703 4.044765 4.641479 29 C 7.854900 3.630004 2.357002 4.958104 5.122109 30 C 6.921874 2.353772 3.618485 4.807732 4.700786 31 C 5.597386 1.365806 4.075406 3.691060 3.682955 32 H 8.022824 6.959668 6.731683 4.735831 3.132063 33 H 6.826050 3.464251 4.817567 4.210911 2.141384 34 H 4.202318 4.795646 5.765956 0.975166 3.148155 35 H 2.855833 2.270715 6.238076 3.366117 4.146197 36 H 2.465125 7.208432 10.669486 6.087432 6.837855 37 H 4.452942 8.704705 11.437118 6.631031 7.277173 38 H 6.804138 10.781771 12.757399 8.026481 8.757105 39 H 7.146014 9.722514 9.833426 5.794927 7.357697 40 H 4.941589 7.344401 8.045960 3.620530 5.522962 41 H 6.616628 4.527152 2.594897 2.261624 3.733987 42 H 8.889351 4.520047 2.593350 6.000590 6.085544 43 H 7.344860 2.558530 4.520385 5.773887 5.432936 44 H 4.162904 2.311735 6.128548 3.369072 2.081809 45 H 3.524112 3.838482 6.769815 2.740162 2.043216 46 H 4.241386 4.672867 5.547248 2.586144 5.150362 47 H 3.503570 4.421825 6.632136 3.930687 5.970079 48 H 4.637801 3.520264 4.928391 3.330175 5.261174 6 7 8 9 10 6 N 0.000000 7 N 2.273587 0.000000 8 N 4.407087 6.388215 0.000000 9 N 9.062543 11.128467 7.648885 0.000000 10 C 1.324935 1.364664 5.689639 9.803986 0.000000 11 C 2.218047 1.321878 5.636904 11.240690 2.093300 12 C 2.437756 3.611303 3.354085 9.995077 3.476987 13 C 3.305606 4.371106 2.976310 10.013978 4.269190 14 C 4.620542 5.881132 2.483898 10.070234 5.720253 15 C 5.734399 6.879064 3.188916 10.395888 6.743866 16 C 4.707779 6.420060 1.304150 8.912796 5.971321 17 C 6.007497 8.040011 2.312474 7.784804 7.331210 18 C 5.197958 7.332950 1.385093 6.880178 6.502021 19 C 8.130611 10.260213 6.502472 1.163421 8.960862 20 C 5.551216 7.795407 2.467551 5.407892 6.767349 21 C 6.475639 8.746135 3.743743 4.842434 7.654934 22 C 7.180738 9.442317 4.889097 3.517053 8.245122 23 C 7.080778 9.283415 5.102122 2.596146 8.036619 24 C 6.238309 8.386307 4.255129 3.521044 7.186873 25 C 5.419557 7.601805 2.870883 4.846666 6.509638 26 C 4.042301 4.308639 4.446028 11.366376 4.634059 27 C 4.400497 4.340154 5.229662 11.564941 4.713316 28 C 5.483826 4.902940 6.583257 12.890288 5.558247 29 C 6.181458 5.404325 7.244640 13.964722 6.258043 30 C 5.932634 5.374487 6.705786 13.810560 6.197891 31 C 4.931709 4.849074 5.367421 12.575366 5.437386 32 H 2.102938 2.154313 6.306731 9.481095 1.081129 33 H 3.245771 2.150427 6.131908 12.194086 3.153672 34 H 3.136493 4.872742 1.995194 8.164256 4.234739 35 H 5.116551 6.150691 3.325847 10.965999 6.164926 36 H 6.873277 8.935467 3.354206 7.738079 8.186108 37 H 6.868009 9.105285 4.086641 5.645240 8.081376 38 H 8.020343 10.269368 5.849431 3.494876 9.057902 39 H 6.479053 8.495907 4.892915 3.502717 7.292799 40 H 4.997366 7.059462 2.517715 5.661071 6.055234 41 H 4.178078 4.367534 4.992564 10.777660 4.484146 42 H 7.123266 6.118887 8.320291 14.970435 7.075203 43 H 6.728270 6.072012 7.453605 14.708118 6.979167 44 H 3.270911 3.998696 4.063662 10.921279 4.142486 45 H 2.510528 4.205021 2.733855 9.157151 3.752623 46 H 5.599946 6.861512 3.005357 9.668912 6.583443 47 H 6.637715 7.884398 3.487585 10.582986 7.714299 48 H 6.081928 6.880440 4.193030 11.354507 6.944529 11 12 13 14 15 11 C 0.000000 12 C 2.537134 0.000000 13 C 3.347237 1.560890 0.000000 14 C 4.789358 2.564181 1.573157 0.000000 15 C 5.858885 3.936650 2.566855 1.540619 0.000000 16 C 5.450486 2.973061 2.529669 1.507692 2.492812 17 C 7.221560 4.779321 4.830989 3.932081 4.707966 18 C 6.652818 4.363103 4.280228 3.685156 4.376942 19 C 10.283949 8.918561 8.930162 8.938702 9.294911 20 C 7.337306 5.325522 5.284953 4.945279 5.506046 21 C 8.347022 6.379168 6.538997 6.165905 6.802770 22 C 9.206075 7.450099 7.601361 7.362866 7.917171 23 C 9.174437 7.629979 7.629617 7.559600 7.964371 24 C 8.261330 6.771722 6.585876 6.604485 6.893696 25 C 7.298766 5.576969 5.330976 5.240862 5.583035 26 C 3.241072 2.519107 1.528198 2.548336 3.020967 27 C 3.595441 3.579875 2.542314 3.645618 3.699693 28 C 4.246446 4.715340 3.817997 4.796809 4.710058 29 C 4.585333 5.072388 4.360209 5.148581 5.157972 30 C 4.306582 4.386900 3.855349 4.438915 4.693752 31 C 3.643587 3.108945 2.564274 3.132824 3.653790 32 H 3.135960 4.463427 5.196595 6.621710 7.587535 33 H 1.080767 2.873401 3.536373 4.856460 5.871196 34 H 4.268134 2.627005 1.934456 2.542986 3.137707 35 H 4.934801 2.773159 2.174946 1.092663 2.162348 36 H 8.145257 5.736577 5.889879 4.969851 5.710134 37 H 8.619791 6.546687 6.838707 6.337214 7.084425 38 H 10.056108 8.317162 8.567012 8.297108 8.898242 39 H 8.482432 7.219212 6.919543 7.075859 7.231277 40 H 6.727520 5.080702 4.604759 4.609510 4.806211 41 H 3.862585 3.821735 2.738188 3.893352 3.849259 42 H 5.410488 6.117287 5.443410 6.201309 6.127606 43 H 4.977644 5.063150 4.699984 5.107026 5.406031 44 H 2.766740 1.091129 2.192056 2.835528 4.255798 45 H 3.325313 1.090239 2.185439 2.754711 4.194401 46 H 5.999191 4.215871 2.773601 2.168101 1.091681 47 H 6.827993 4.737532 3.522124 2.180289 1.093271 48 H 5.832554 4.259810 2.828347 2.177616 1.092641 16 17 18 19 20 16 C 0.000000 17 C 2.446409 0.000000 18 C 2.239354 1.373361 0.000000 19 C 7.758812 6.635302 5.716774 0.000000 20 C 3.605473 2.543507 1.472409 4.244481 0.000000 21 C 4.740027 3.041661 2.509730 3.728041 1.405671 22 C 5.996049 4.422620 3.783614 2.459263 2.430319 23 C 6.343035 5.227402 4.284065 1.432727 2.811758 24 C 5.549426 4.957988 3.771893 2.460844 2.429827 25 C 4.162808 3.774401 2.491680 3.730491 1.405260 26 C 3.876188 6.263824 5.776303 10.310838 6.779749 27 C 4.903479 7.279358 6.601121 10.574582 7.415898 28 C 6.160079 8.572669 7.957288 11.920040 8.801582 29 C 6.600694 9.015304 8.588241 12.954714 9.583072 30 C 5.880911 8.223173 7.978087 12.749856 9.107271 31 C 4.529803 6.853500 6.614087 11.494198 7.765686 32 H 6.754150 7.928136 7.009306 8.733634 7.060165 33 H 5.728277 7.642131 7.205447 11.207998 8.039980 34 H 2.512975 4.260592 3.235827 7.105430 3.817609 35 H 2.123471 4.279270 4.344711 9.820952 5.712785 36 H 3.505894 1.079782 2.212425 6.628502 2.942861 37 H 4.851124 2.753346 2.735415 4.592844 2.164148 38 H 6.887036 5.087401 4.658448 2.677261 3.413850 39 H 6.187832 5.896917 4.641165 2.680521 3.412982 40 H 3.776453 4.041862 2.689454 4.604362 2.152920 41 H 4.935720 7.197927 6.344197 9.830861 6.973340 42 H 7.666900 10.083837 9.667120 13.976108 10.656355 43 H 6.514792 8.766453 8.664354 13.629263 9.868430 44 H 3.383842 5.124493 4.981168 9.829126 6.085321 45 H 2.562799 3.914805 3.504350 8.066396 4.427306 46 H 2.773460 4.833233 4.219364 8.605104 5.113328 47 H 2.705958 4.527101 4.430248 9.473481 5.615285 48 H 3.444847 5.738971 5.430119 10.269592 6.550762 21 22 23 24 25 21 C 0.000000 22 C 1.387797 0.000000 23 C 2.418487 1.405496 0.000000 24 C 2.791984 2.428439 1.404404 0.000000 25 C 2.418036 2.793547 2.419386 1.388887 0.000000 26 C 8.056744 9.095918 9.049425 7.933497 6.723595 27 C 8.750142 9.656709 9.411957 8.184560 7.100717 28 C 10.136540 11.045199 10.780323 9.534583 8.473639 29 C 10.879803 11.888360 11.752210 10.563109 9.420761 30 C 10.338713 11.446569 11.472956 10.378091 9.147413 31 C 8.974968 10.105495 10.189496 9.143374 7.881287 32 H 7.856332 8.274778 7.955355 7.158549 6.679265 33 H 9.079122 10.023556 10.048537 9.117051 8.073543 34 H 5.151227 6.029430 5.858433 4.724679 3.545478 35 H 6.823445 8.092353 8.418626 7.550152 6.173246 36 H 2.938981 4.264716 5.292447 5.299160 4.298923 37 H 1.084967 2.135677 3.395989 3.876669 3.406119 38 H 2.150580 1.084553 2.158756 3.410022 3.878059 39 H 3.876536 3.410329 2.157938 1.084564 2.150660 40 H 3.398992 3.877027 3.401997 2.146130 1.083497 41 H 8.325681 9.117336 8.739685 7.459483 6.477766 42 H 11.958761 12.956688 12.793174 11.585000 10.464225 43 H 11.051440 12.211870 12.323622 11.276794 10.013454 44 H 7.057503 8.207462 8.511875 7.724418 6.493091 45 H 5.382979 6.473699 6.758320 6.022491 4.834996 46 H 6.474416 7.460069 7.337779 6.172721 4.942707 47 H 6.819941 7.975186 8.128182 7.153313 5.840384 48 H 7.862522 8.963723 8.961710 7.839886 6.557541 26 27 28 29 30 26 C 0.000000 27 C 1.397983 0.000000 28 C 2.413092 1.389579 0.000000 29 C 2.832442 2.435894 1.389666 0.000000 30 C 2.450519 2.795518 2.389637 1.394593 0.000000 31 C 1.398295 2.385145 2.727720 2.398759 1.387514 32 H 5.608589 5.552780 6.370397 7.159680 7.203614 33 H 3.046341 3.482065 3.863905 3.894198 3.497912 34 H 3.210424 3.628335 5.017495 5.901009 5.656488 35 H 2.760750 4.045415 5.002246 5.054790 4.096357 36 H 7.316798 8.353967 9.641832 10.053089 9.215939 37 H 8.363070 9.195222 10.565411 11.193607 10.528947 38 H 10.075618 10.680749 12.069755 12.882356 12.394710 39 H 8.152129 8.218998 9.518798 10.641948 10.598510 40 H 5.900969 6.163741 7.517781 8.516106 8.334553 41 H 2.150428 1.081446 2.148976 3.409424 3.876797 42 H 3.915758 3.409219 2.147437 1.083642 2.170192 43 H 3.415493 3.878800 3.388958 2.170855 1.083969 44 H 2.735080 3.975651 4.905519 4.957436 4.026878 45 H 3.466022 4.490318 5.710153 6.129026 5.425063 46 H 3.341084 3.692745 4.797528 5.509978 5.281332 47 H 4.029955 4.760283 5.691123 6.022763 5.463698 48 H 2.684590 3.214267 3.975654 4.304420 3.919230 31 32 33 34 35 31 C 0.000000 32 H 6.478487 0.000000 33 H 3.044008 4.167447 0.000000 34 H 4.450209 4.861609 4.851382 0.000000 35 H 2.821412 7.141090 4.801044 3.538564 0.000000 36 H 7.849631 8.733067 8.574106 5.297397 5.226284 37 H 9.145456 8.352327 9.287678 5.692763 6.842834 38 H 11.039807 9.046373 10.878190 7.056191 8.965059 39 H 9.438210 7.169142 9.362446 4.993638 8.083429 40 H 7.124167 6.292497 7.461995 2.745021 5.624271 41 H 3.373387 5.179418 4.029983 3.191411 4.534302 42 H 3.394536 7.931824 4.656410 6.953790 6.063496 43 H 2.135921 8.004731 4.045435 6.573967 4.562372 44 H 2.793691 5.177838 2.739747 3.623223 2.602694 45 H 4.102826 4.600573 3.820661 2.523958 3.065454 46 H 4.280203 7.318337 6.165706 2.697699 3.063253 47 H 4.465638 8.553147 6.812692 3.957175 2.528980 48 H 3.114030 7.831552 5.680780 3.791985 2.480249 36 37 38 39 40 36 H 0.000000 37 H 2.316932 0.000000 38 H 4.726743 2.461800 0.000000 39 H 6.313785 4.961169 4.304432 0.000000 40 H 4.768687 4.301890 4.961549 2.477157 0.000000 41 H 8.273639 8.881805 10.163406 7.389847 5.494680 42 H 11.117604 12.277143 13.955101 11.623854 9.540735 43 H 9.709039 11.156783 13.127509 11.551421 9.244495 44 H 6.015263 7.081855 9.019652 8.231535 6.045550 45 H 4.820435 5.504878 7.300904 6.583976 4.512801 46 H 5.846861 6.913008 8.486830 6.395209 4.060116 47 H 5.422975 7.010310 8.907293 7.567519 5.177815 48 H 6.739212 8.146648 9.955487 8.100719 5.715321 41 42 43 44 45 41 H 0.000000 42 H 4.290669 0.000000 43 H 4.960172 2.535893 0.000000 44 H 4.464129 5.954507 4.501019 0.000000 45 H 4.570535 7.184649 6.069109 1.775138 0.000000 46 H 3.531139 6.472606 6.115680 4.770288 4.395269 47 H 4.927539 6.944682 6.045062 4.950781 4.850782 48 H 3.565395 5.207644 4.620948 4.449604 4.754666 46 47 48 46 H 0.000000 47 H 1.778610 0.000000 48 H 1.773156 1.774388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319712 0.0727091 0.0650462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2363149898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1776755794 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000370 0.000135 -0.000080 Rot= 1.000000 -0.000003 -0.000004 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180295 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008029 -0.000001336 0.000002208 2 9 -0.000000675 -0.000000392 0.000000776 3 9 -0.000001318 0.000000165 0.000001058 4 8 0.000003536 0.000001647 -0.000011188 5 7 0.000012180 -0.000022119 0.000027272 6 7 -0.000014623 0.000003300 -0.000013372 7 7 0.000001335 -0.000007079 0.000003308 8 7 0.000017593 -0.000004785 0.000004320 9 7 -0.000001416 -0.000006631 -0.000001681 10 6 -0.000006299 0.000011149 -0.000005209 11 6 0.000005062 0.000007070 -0.000005052 12 6 -0.000002087 0.000012421 -0.000005475 13 6 -0.000000086 0.000001245 -0.000008337 14 6 0.000001202 -0.000004426 0.000006058 15 6 0.000005969 -0.000001258 0.000000653 16 6 -0.000024089 0.000002761 -0.000001101 17 6 0.000002336 0.000002745 -0.000004029 18 6 -0.000010563 0.000000510 -0.000002584 19 6 0.000004526 0.000012995 0.000006858 20 6 0.000001903 -0.000002377 0.000002625 21 6 0.000004544 0.000000015 -0.000000446 22 6 -0.000001289 -0.000000671 -0.000000671 23 6 -0.000003425 -0.000004626 -0.000004369 24 6 -0.000004104 0.000000877 -0.000000789 25 6 0.000002215 -0.000000320 0.000003343 26 6 0.000003053 0.000005397 -0.000000591 27 6 0.000001131 -0.000000291 0.000000854 28 6 0.000002673 0.000001661 -0.000004311 29 6 -0.000004666 -0.000001106 0.000004617 30 6 0.000002712 -0.000000169 -0.000001412 31 6 0.000001779 -0.000001754 -0.000004634 32 1 0.000000507 0.000000386 0.000000449 33 1 -0.000002661 0.000001629 0.000000565 34 1 0.000002747 -0.000007586 0.000015661 35 1 -0.000005370 -0.000001027 -0.000002902 36 1 -0.000000765 -0.000001733 0.000000532 37 1 -0.000002689 0.000001124 0.000000032 38 1 -0.000000538 -0.000000639 0.000001397 39 1 0.000001741 -0.000000498 -0.000000058 40 1 -0.000000569 0.000000897 -0.000002474 41 1 0.000001939 -0.000000488 0.000000336 42 1 0.000002689 0.000001407 -0.000001994 43 1 -0.000001912 0.000001546 -0.000000889 44 1 -0.000000840 0.000000166 -0.000000721 45 1 0.000000792 -0.000000758 0.000003674 46 1 0.000000514 -0.000001127 -0.000000989 47 1 -0.000003089 -0.000000247 0.000000894 48 1 0.000000367 0.000002334 -0.000002210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027272 RMS 0.000005779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020522 RMS 0.000003068 Search for a local minimum. Step number 13 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.91D-08 DEPred=-2.40D-08 R= 7.96D-01 Trust test= 7.96D-01 RLast= 1.68D-03 DXMaxT set to 3.05D-01 ITU= 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00230 0.00251 0.00291 0.00591 0.00683 Eigenvalues --- 0.00961 0.01085 0.01152 0.01281 0.01544 Eigenvalues --- 0.01740 0.01796 0.01974 0.02012 0.02019 Eigenvalues --- 0.02072 0.02093 0.02110 0.02117 0.02129 Eigenvalues --- 0.02131 0.02143 0.02163 0.02167 0.02171 Eigenvalues --- 0.02189 0.02203 0.02215 0.02220 0.02225 Eigenvalues --- 0.02231 0.02313 0.02401 0.02463 0.02800 Eigenvalues --- 0.03412 0.04431 0.04829 0.04899 0.05141 Eigenvalues --- 0.05483 0.05540 0.05578 0.05899 0.06827 Eigenvalues --- 0.07292 0.07718 0.08173 0.09661 0.13024 Eigenvalues --- 0.15297 0.15954 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16018 0.16036 0.16087 0.17296 0.17814 Eigenvalues --- 0.19095 0.19405 0.21255 0.22042 0.22408 Eigenvalues --- 0.22952 0.23112 0.23405 0.23605 0.23779 Eigenvalues --- 0.23961 0.24041 0.24620 0.24695 0.24851 Eigenvalues --- 0.25001 0.25054 0.25158 0.25352 0.25852 Eigenvalues --- 0.25962 0.27548 0.28576 0.29420 0.29733 Eigenvalues --- 0.32092 0.32191 0.33863 0.34280 0.34442 Eigenvalues --- 0.34548 0.34794 0.34994 0.35298 0.35330 Eigenvalues --- 0.35385 0.35392 0.35435 0.35485 0.35542 Eigenvalues --- 0.35721 0.35801 0.35878 0.35959 0.36261 Eigenvalues --- 0.38205 0.39827 0.40573 0.41169 0.41857 Eigenvalues --- 0.42506 0.44227 0.44763 0.44802 0.45389 Eigenvalues --- 0.45984 0.46083 0.46374 0.46478 0.47207 Eigenvalues --- 0.47544 0.47757 0.48727 0.49726 0.50332 Eigenvalues --- 0.51849 0.52438 0.53997 0.55493 0.58411 Eigenvalues --- 0.60890 0.64804 1.25512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.75655436D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.19644 -0.06664 -0.10400 -0.02580 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027360 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 3.31656 -0.00001 0.00001 -0.00002 -0.00001 3.31655 R2 3.26915 -0.00000 0.00001 -0.00001 -0.00001 3.26914 R3 2.58100 0.00000 0.00000 0.00000 0.00000 2.58100 R4 2.54679 -0.00000 0.00000 -0.00000 -0.00000 2.54679 R5 2.66328 0.00001 0.00000 0.00002 0.00002 2.66330 R6 1.84280 0.00002 -0.00001 0.00003 0.00002 1.84281 R7 2.57177 -0.00002 0.00001 -0.00004 -0.00002 2.57174 R8 2.55920 0.00001 -0.00002 0.00002 0.00000 2.55920 R9 2.73529 -0.00001 0.00001 -0.00001 -0.00001 2.73528 R10 2.50377 0.00000 -0.00000 0.00000 0.00000 2.50377 R11 2.57884 -0.00001 0.00000 -0.00001 -0.00001 2.57883 R12 2.49799 -0.00000 0.00001 -0.00001 0.00000 2.49799 R13 2.46449 0.00001 -0.00001 0.00002 0.00002 2.46450 R14 2.61745 0.00000 0.00000 0.00000 0.00001 2.61745 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00001 2.04236 R18 2.94965 0.00001 -0.00001 0.00002 0.00001 2.94967 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06194 R20 2.06025 0.00000 0.00000 0.00001 0.00001 2.06026 R21 2.97284 0.00001 -0.00000 0.00003 0.00003 2.97286 R22 2.88787 0.00001 0.00000 0.00002 0.00002 2.88789 R23 2.91135 -0.00000 0.00000 -0.00000 0.00000 2.91135 R24 2.84913 0.00000 -0.00000 0.00001 0.00001 2.84914 R25 2.06483 0.00000 0.00000 0.00001 0.00001 2.06485 R26 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R27 2.06598 0.00000 -0.00001 0.00001 0.00000 2.06598 R28 2.06479 0.00000 -0.00000 0.00001 0.00001 2.06480 R29 2.59528 -0.00000 0.00000 -0.00001 -0.00001 2.59527 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78245 0.00000 -0.00000 0.00001 0.00001 2.78246 R32 2.70746 0.00000 0.00000 0.00001 0.00001 2.70747 R33 2.65633 -0.00000 0.00000 -0.00000 0.00000 2.65633 R34 2.65556 -0.00000 0.00000 -0.00000 0.00000 2.65556 R35 2.62256 -0.00000 0.00000 -0.00000 0.00000 2.62256 R36 2.05029 0.00000 -0.00000 0.00001 0.00001 2.05030 R37 2.65600 -0.00000 -0.00000 -0.00000 -0.00000 2.65600 R38 2.04951 0.00000 -0.00000 0.00000 0.00000 2.04951 R39 2.65394 0.00000 0.00000 0.00000 0.00000 2.65394 R40 2.62462 -0.00000 0.00000 -0.00000 -0.00000 2.62462 R41 2.04953 0.00000 -0.00000 0.00000 0.00000 2.04953 R42 2.04751 0.00000 -0.00000 0.00001 0.00001 2.04752 R43 2.64181 0.00000 -0.00000 0.00001 0.00000 2.64181 R44 2.64240 0.00000 -0.00000 -0.00000 -0.00000 2.64239 R45 2.62592 0.00000 0.00000 0.00001 0.00001 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00001 2.04364 R47 2.62609 0.00000 -0.00000 0.00000 0.00000 2.62609 R48 2.63540 -0.00000 0.00001 -0.00000 0.00000 2.63540 R49 2.04779 0.00000 -0.00000 0.00001 0.00001 2.04779 R50 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R51 2.04841 0.00000 0.00000 0.00001 0.00001 2.04841 A1 1.55630 0.00000 -0.00000 0.00001 0.00000 1.55630 A2 1.86798 0.00001 -0.00001 0.00004 0.00002 1.86801 A3 1.91204 0.00000 0.00001 0.00000 0.00001 1.91204 A4 2.10190 0.00001 0.00001 0.00003 0.00004 2.10194 A5 2.26489 -0.00001 0.00000 -0.00004 -0.00003 2.26485 A6 1.78298 0.00000 -0.00001 0.00000 -0.00001 1.78298 A7 1.78651 -0.00000 0.00000 -0.00001 -0.00001 1.78650 A8 1.96736 -0.00001 0.00000 -0.00001 -0.00001 1.96734 A9 2.01421 0.00000 0.00000 0.00001 0.00001 2.01422 A10 2.12106 -0.00000 -0.00000 -0.00000 -0.00000 2.12105 A11 2.14789 -0.00000 0.00000 -0.00001 -0.00000 2.14789 A12 1.92895 -0.00000 -0.00000 -0.00000 -0.00000 1.92895 A13 2.14232 -0.00000 -0.00000 -0.00001 -0.00001 2.14231 A14 2.21191 0.00000 0.00001 0.00001 0.00001 2.21193 A15 1.95500 0.00000 -0.00000 -0.00000 -0.00000 1.95500 A16 1.90907 0.00000 -0.00002 0.00001 -0.00001 1.90906 A17 1.85699 -0.00000 0.00001 -0.00001 -0.00000 1.85699 A18 1.92398 -0.00000 0.00002 -0.00000 0.00001 1.92399 A19 1.91583 0.00000 -0.00002 0.00000 -0.00002 1.91581 A20 1.90123 0.00000 0.00002 0.00001 0.00002 1.90125 A21 1.91835 0.00000 -0.00001 0.00001 0.00000 1.91836 A22 1.92506 -0.00000 0.00001 0.00001 0.00002 1.92507 A23 1.86778 -0.00000 -0.00000 0.00001 0.00001 1.86779 A24 1.91643 -0.00000 0.00001 -0.00003 -0.00002 1.91641 A25 1.90706 -0.00000 -0.00000 -0.00003 -0.00003 1.90703 A26 1.92858 0.00001 -0.00001 0.00003 0.00002 1.92860 A27 1.93805 -0.00000 -0.00001 -0.00000 -0.00001 1.93804 A28 1.92634 -0.00000 -0.00002 0.00001 -0.00001 1.92633 A29 1.88474 0.00000 -0.00001 0.00000 -0.00001 1.88473 A30 1.91496 0.00000 0.00000 0.00002 0.00002 1.91499 A31 1.90625 -0.00000 0.00003 -0.00003 -0.00000 1.90625 A32 1.89260 -0.00000 0.00001 -0.00001 0.00001 1.89261 A33 1.91510 0.00000 -0.00001 0.00002 0.00001 1.91511 A34 1.93023 -0.00000 -0.00000 -0.00002 -0.00002 1.93021 A35 1.92719 -0.00000 0.00000 -0.00002 -0.00002 1.92718 A36 1.90210 0.00000 0.00000 0.00001 0.00001 1.90212 A37 1.89434 0.00000 -0.00000 0.00001 0.00000 1.89434 A38 1.89424 0.00000 0.00001 0.00000 0.00001 1.89425 A39 1.98097 -0.00000 0.00000 0.00000 0.00000 1.98097 A40 2.13896 0.00000 0.00002 0.00001 0.00003 2.13899 A41 2.16322 -0.00000 -0.00003 -0.00001 -0.00004 2.16318 A42 1.93168 0.00000 0.00000 -0.00000 -0.00000 1.93168 A43 2.10998 -0.00000 0.00001 0.00000 0.00001 2.10999 A44 2.24123 -0.00000 -0.00001 -0.00000 -0.00001 2.24122 A45 1.98838 0.00000 -0.00000 0.00001 0.00001 1.98839 A46 2.08393 -0.00000 -0.00000 -0.00000 -0.00001 2.08392 A47 2.21082 -0.00000 0.00000 -0.00000 -0.00000 2.21082 A48 2.11831 -0.00000 -0.00000 0.00000 -0.00000 2.11831 A49 2.09345 -0.00000 0.00000 -0.00000 0.00000 2.09345 A50 2.07143 0.00000 0.00000 0.00000 0.00000 2.07143 A51 2.11038 0.00000 0.00000 0.00000 0.00000 2.11039 A52 2.09643 -0.00000 -0.00000 -0.00001 -0.00001 2.09642 A53 2.07619 0.00000 0.00000 0.00000 0.00001 2.07619 A54 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09354 A55 2.10117 0.00000 0.00000 0.00000 0.00001 2.10117 A56 2.08843 0.00000 -0.00000 0.00000 -0.00000 2.08843 A57 2.09616 -0.00000 -0.00000 -0.00000 -0.00000 2.09616 A58 2.09973 0.00000 -0.00000 0.00000 -0.00000 2.09973 A59 2.08729 0.00000 0.00000 0.00000 0.00000 2.08729 A60 2.09484 0.00000 -0.00000 0.00000 0.00000 2.09484 A61 2.08868 -0.00000 -0.00000 -0.00000 -0.00000 2.08868 A62 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A63 2.10882 -0.00000 -0.00000 -0.00000 -0.00000 2.10882 A64 2.08070 -0.00000 -0.00000 -0.00001 -0.00001 2.08070 A65 2.09365 0.00000 0.00000 0.00001 0.00001 2.09366 A66 2.10448 0.00000 -0.00000 0.00002 0.00002 2.10450 A67 2.13487 -0.00000 -0.00001 -0.00001 -0.00002 2.13485 A68 2.04330 -0.00000 0.00001 -0.00000 0.00000 2.04330 A69 2.09294 -0.00000 -0.00000 -0.00000 -0.00001 2.09294 A70 2.09005 0.00000 -0.00000 0.00001 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 0.00000 2.10012 A72 2.07176 -0.00000 0.00000 -0.00000 0.00000 2.07176 A73 2.07451 -0.00000 -0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 -0.00000 0.00000 0.00000 2.13692 A75 2.06376 0.00000 -0.00000 0.00000 0.00000 2.06377 A76 2.09445 -0.00000 -0.00000 -0.00001 -0.00001 2.09443 A77 2.12497 0.00000 0.00000 0.00001 0.00001 2.12498 A78 2.07923 -0.00000 0.00000 -0.00001 -0.00001 2.07922 A79 2.12563 0.00000 0.00000 0.00001 0.00001 2.12564 A80 2.07833 0.00000 -0.00001 0.00000 -0.00000 2.07832 A81 2.08231 -0.00000 0.00000 -0.00001 -0.00001 2.08230 A82 2.05062 -0.00000 0.00000 0.00000 0.00001 2.05063 A83 2.15022 0.00000 -0.00001 0.00001 0.00001 2.15022 A84 3.13957 0.00000 -0.00001 0.00006 0.00005 3.13962 A85 3.14431 0.00001 -0.00004 0.00050 0.00046 3.14477 D1 -0.00036 -0.00000 0.00001 -0.00005 -0.00005 -0.00041 D2 3.13213 0.00000 0.00002 0.00005 0.00008 3.13221 D3 0.00741 -0.00000 -0.00000 0.00003 0.00003 0.00744 D4 -3.11028 0.00000 0.00001 0.00004 0.00005 -3.11023 D5 1.16533 -0.00000 0.00011 -0.00009 0.00002 1.16534 D6 -0.95020 0.00000 0.00010 -0.00007 0.00004 -0.95016 D7 -3.04883 -0.00000 0.00011 -0.00011 -0.00001 -3.04884 D8 0.01090 0.00000 -0.00002 0.00001 -0.00001 0.01089 D9 3.06173 0.00000 0.00014 -0.00001 0.00013 3.06187 D10 -0.01328 0.00000 0.00002 0.00002 0.00004 -0.01324 D11 3.12860 0.00000 -0.00004 0.00006 0.00002 3.12862 D12 -3.05302 -0.00000 -0.00016 0.00004 -0.00012 -3.05315 D13 0.08886 -0.00000 -0.00022 0.00008 -0.00015 0.08871 D14 -1.58486 -0.00000 -0.00016 0.00003 -0.00013 -1.58499 D15 2.55979 -0.00000 -0.00017 0.00003 -0.00014 2.55966 D16 0.50869 -0.00000 -0.00018 0.00002 -0.00016 0.50854 D17 1.44539 0.00000 0.00004 0.00001 0.00005 1.44544 D18 -0.69314 0.00000 0.00004 0.00000 0.00004 -0.69310 D19 -2.74425 0.00000 0.00002 -0.00000 0.00002 -2.74422 D20 -0.00547 -0.00000 0.00001 -0.00004 -0.00002 -0.00550 D21 3.12871 0.00000 0.00001 0.00002 0.00003 3.12874 D22 -0.00211 0.00000 -0.00000 0.00005 0.00005 -0.00207 D23 -3.13617 -0.00000 0.00000 -0.00001 -0.00001 -3.13618 D24 0.00912 -0.00000 -0.00001 -0.00004 -0.00005 0.00907 D25 -3.13278 -0.00000 0.00005 -0.00008 -0.00003 -3.13280 D26 -0.00683 0.00000 -0.00001 0.00006 0.00005 -0.00678 D27 -3.13918 -0.00000 -0.00003 -0.00005 -0.00008 -3.13926 D28 0.01289 -0.00000 0.00001 -0.00004 -0.00003 0.01286 D29 -3.13893 -0.00000 -0.00001 -0.00002 -0.00003 -3.13896 D30 0.90713 -0.00000 0.00008 -0.00005 0.00003 0.90716 D31 3.02782 -0.00000 0.00009 -0.00006 0.00004 3.02785 D32 -1.13754 0.00000 0.00009 -0.00006 0.00004 -1.13751 D33 3.03716 -0.00000 0.00007 -0.00004 0.00002 3.03719 D34 -1.12533 -0.00000 0.00008 -0.00005 0.00003 -1.12530 D35 0.99249 0.00000 0.00008 -0.00005 0.00003 0.99252 D36 -1.15169 0.00000 0.00009 -0.00004 0.00005 -1.15164 D37 0.96900 -0.00000 0.00010 -0.00004 0.00006 0.96905 D38 3.08682 0.00000 0.00010 -0.00004 0.00006 3.08688 D39 -1.01882 -0.00000 0.00002 -0.00001 0.00002 -1.01881 D40 1.10879 0.00000 0.00001 0.00003 0.00004 1.10883 D41 -3.10832 0.00000 0.00000 0.00003 0.00003 -3.10828 D42 -3.13549 -0.00000 0.00002 -0.00000 0.00002 -3.13547 D43 -1.00788 0.00000 0.00001 0.00003 0.00004 -1.00784 D44 1.05820 0.00000 0.00000 0.00003 0.00004 1.05824 D45 1.04284 -0.00000 0.00002 0.00003 0.00005 1.04289 D46 -3.11274 0.00000 0.00001 0.00006 0.00007 -3.11267 D47 -1.04666 0.00000 0.00000 0.00007 0.00007 -1.04659 D48 -0.03469 0.00000 0.00004 -0.00003 0.00001 -0.03468 D49 -3.14027 0.00000 0.00004 -0.00002 0.00002 -3.14025 D50 2.04167 0.00000 0.00003 -0.00002 0.00000 2.04167 D51 -1.06391 0.00000 0.00003 -0.00002 0.00001 -1.06390 D52 -2.13107 -0.00000 0.00003 -0.00006 -0.00003 -2.13110 D53 1.04654 -0.00000 0.00003 -0.00005 -0.00002 1.04651 D54 0.99649 0.00000 0.00000 0.00009 0.00009 0.99659 D55 3.09539 0.00000 -0.00000 0.00011 0.00010 3.09549 D56 -1.09086 -0.00000 0.00001 0.00008 0.00009 -1.09077 D57 -1.13774 -0.00000 0.00003 0.00006 0.00009 -1.13765 D58 0.96116 0.00000 0.00003 0.00008 0.00010 0.96126 D59 3.05809 -0.00000 0.00004 0.00005 0.00009 3.05818 D60 3.07311 0.00000 -0.00000 0.00007 0.00007 3.07319 D61 -1.11118 0.00000 -0.00001 0.00009 0.00008 -1.11109 D62 0.98576 -0.00000 0.00001 0.00007 0.00007 0.98583 D63 2.35676 -0.00000 -0.00007 -0.00024 -0.00031 2.35646 D64 -0.79489 -0.00000 -0.00005 -0.00012 -0.00017 -0.79506 D65 -1.78524 -0.00000 -0.00009 -0.00021 -0.00031 -1.78555 D66 1.34630 0.00000 -0.00007 -0.00010 -0.00017 1.34613 D67 0.29550 -0.00000 -0.00005 -0.00024 -0.00030 0.29521 D68 -2.85615 -0.00000 -0.00003 -0.00012 -0.00016 -2.85631 D69 -0.01287 0.00000 -0.00001 -0.00000 -0.00001 -0.01288 D70 3.13982 -0.00000 0.00002 -0.00002 -0.00001 3.13981 D71 3.10254 -0.00000 -0.00002 -0.00001 -0.00003 3.10251 D72 -0.02795 -0.00000 0.00000 -0.00003 -0.00003 -0.02798 D73 2.88393 -0.00000 -0.00004 -0.00006 -0.00010 2.88382 D74 -0.25824 -0.00000 -0.00005 -0.00005 -0.00010 -0.25834 D75 -0.26932 -0.00000 -0.00007 -0.00004 -0.00011 -0.26942 D76 2.87171 -0.00000 -0.00007 -0.00003 -0.00010 2.87160 D77 3.12913 -0.00000 -0.00000 -0.00000 -0.00001 3.12913 D78 -0.03342 -0.00000 -0.00001 0.00000 -0.00000 -0.03343 D79 -0.01189 -0.00000 0.00000 -0.00001 -0.00001 -0.01190 D80 3.10873 -0.00000 0.00000 -0.00001 -0.00001 3.10873 D81 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D82 0.00289 -0.00000 -0.00000 -0.00001 -0.00001 0.00288 D83 0.00874 0.00000 -0.00000 0.00001 0.00001 0.00875 D84 -3.13926 0.00000 -0.00001 0.00001 -0.00000 -3.13926 D85 0.00638 0.00000 -0.00000 0.00001 0.00001 0.00639 D86 3.13809 0.00000 -0.00000 0.00000 0.00000 3.13809 D87 -3.11449 0.00000 0.00000 0.00001 0.00001 -3.11448 D88 0.01722 -0.00000 0.00000 -0.00000 -0.00000 0.01722 D89 3.14124 -0.00000 0.00000 -0.00003 -0.00003 3.14121 D90 0.00244 -0.00000 0.00000 -0.00001 -0.00001 0.00243 D91 0.00946 -0.00000 0.00000 -0.00002 -0.00002 0.00943 D92 -3.12934 -0.00000 0.00000 -0.00000 -0.00000 -3.12935 D93 3.13885 0.00000 -0.00000 0.00003 0.00003 3.13888 D94 -0.00083 0.00000 -0.00000 0.00002 0.00002 -0.00081 D95 -0.00555 0.00000 -0.00000 0.00001 0.00001 -0.00553 D96 3.13797 0.00000 -0.00000 0.00000 -0.00000 3.13797 D97 -0.00013 -0.00000 0.00000 -0.00001 -0.00001 -0.00014 D98 -3.13526 -0.00000 0.00001 -0.00001 0.00000 -3.13526 D99 3.13953 0.00000 0.00000 0.00000 0.00000 3.13954 D100 0.00440 0.00000 0.00001 0.00001 0.00001 0.00442 D101 -3.10855 0.00000 -0.00000 0.00002 0.00001 -3.10854 D102 0.02068 0.00000 0.00000 0.00001 0.00001 0.02069 D103 -0.00114 0.00000 -0.00000 0.00001 0.00001 -0.00113 D104 3.12809 0.00000 0.00000 0.00001 0.00001 3.12809 D105 -0.02575 0.00000 -0.00003 0.00001 -0.00002 -0.02576 D106 3.10606 -0.00000 -0.00000 -0.00003 -0.00004 3.10603 D107 -3.13252 -0.00000 -0.00003 0.00001 -0.00001 -3.13253 D108 -0.00071 -0.00000 -0.00000 -0.00003 -0.00003 -0.00074 D109 -3.14116 0.00000 0.00000 0.00001 0.00001 -3.14114 D110 0.00228 0.00000 0.00001 0.00001 0.00002 0.00230 D111 0.01288 0.00000 0.00000 0.00001 0.00001 0.01289 D112 -3.12687 0.00000 0.00001 0.00001 0.00002 -3.12685 D113 -3.14125 -0.00000 -0.00000 -0.00001 -0.00002 -3.14127 D114 -0.00157 -0.00000 0.00001 -0.00003 -0.00003 -0.00159 D115 -0.00150 -0.00000 -0.00001 -0.00001 -0.00002 -0.00153 D116 3.13818 -0.00000 0.00000 -0.00003 -0.00003 3.13814 D117 -0.00035 -0.00000 0.00000 -0.00001 -0.00000 -0.00035 D118 3.14123 -0.00000 0.00002 -0.00001 0.00001 3.14124 D119 -3.13999 0.00000 -0.00001 0.00002 0.00001 -3.13999 D120 0.00159 0.00000 0.00000 0.00001 0.00002 0.00160 D121 3.13344 -0.00000 0.00002 -0.00001 0.00001 3.13345 D122 0.00147 0.00000 0.00000 0.00003 0.00003 0.00149 D123 -0.00814 0.00000 0.00001 -0.00001 0.00000 -0.00814 D124 -3.14011 0.00000 -0.00001 0.00003 0.00002 -3.14009 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001454 0.000006 NO RMS Displacement 0.000274 0.000004 NO Predicted change in Energy=-7.893625D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.013088 7.923812 6.659962 2 9 0 -2.047224 10.794837 2.836946 3 9 0 2.376286 9.523540 -0.064801 4 8 0 1.080981 8.394854 4.428807 5 7 0 1.118583 11.148767 5.103209 6 7 0 2.119386 10.854049 5.977051 7 7 0 2.780302 12.462651 4.512536 8 7 0 -0.512644 7.355423 6.483382 9 7 0 3.789096 4.320528 12.032259 10 6 0 3.085042 11.670153 5.580888 11 6 0 1.539223 12.100730 4.236674 12 6 0 -0.117379 10.395696 5.122937 13 6 0 -0.068500 9.165803 4.163057 14 6 0 -1.364974 8.294006 4.347432 15 6 0 -1.342261 7.065512 3.418026 16 6 0 -1.496165 7.845196 5.780788 17 6 0 -2.219211 7.247359 8.040148 18 6 0 -0.892358 7.016253 7.771511 19 6 0 3.000054 4.781950 11.312501 20 6 0 0.106325 6.451625 8.694456 21 6 0 -0.134743 6.377462 10.077314 22 6 0 0.807207 5.829979 10.936950 23 6 0 2.025133 5.347363 10.427877 24 6 0 2.280476 5.426284 9.049137 25 6 0 1.329943 5.972558 8.196449 26 6 0 0.045812 9.656466 2.720281 27 6 0 1.172401 9.349116 1.951715 28 6 0 1.280023 9.835338 0.654429 29 6 0 0.300790 10.631996 0.073385 30 6 0 -0.828028 10.947057 0.829293 31 6 0 -0.932482 10.457675 2.123430 32 1 0 4.041574 11.700302 6.083859 33 1 0 0.915117 12.485256 3.442510 34 1 0 0.968365 8.011508 5.318373 35 1 0 -2.228192 8.916473 4.099810 36 1 0 -2.765926 7.040095 8.947936 37 1 0 -1.058658 6.768300 10.490577 38 1 0 0.613646 5.779991 12.002921 39 1 0 3.221276 5.057346 8.655357 40 1 0 1.525666 6.027527 7.132192 41 1 0 1.961648 8.742871 2.374904 42 1 0 0.426821 10.992446 -0.940754 43 1 0 -1.626455 11.564095 0.433341 44 1 0 -0.945880 11.052426 4.853013 45 1 0 -0.254842 10.056647 6.149963 46 1 0 -0.445361 6.473867 3.611153 47 1 0 -2.223479 6.440439 3.585296 48 1 0 -1.332688 7.379384 2.371477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877615 0.000000 3 F 8.765096 5.440935 0.000000 4 O 4.686292 4.252012 4.810848 0.000000 5 N 5.467588 3.909418 5.561609 2.835537 0.000000 6 N 5.949365 5.217702 6.191948 3.085934 1.360906 7 N 7.666542 5.375334 5.454687 4.409272 2.199203 8 N 2.570304 5.242233 7.478325 2.800239 4.353762 9 N 9.386955 12.670166 13.244102 9.041377 10.088024 10 C 7.237863 5.885198 6.081454 4.008882 2.089732 11 C 6.636453 4.065366 5.083824 3.739041 1.354272 12 C 4.105823 3.018173 5.821653 2.433362 1.447450 13 C 4.055573 2.885770 4.896910 1.409359 2.495035 14 C 2.863760 3.000198 5.914099 2.449385 3.858615 15 C 3.746797 3.839595 5.656816 2.942946 5.056537 16 C 1.755045 4.203600 7.209967 2.961698 4.267271 17 C 1.729954 6.299801 9.591130 5.024917 5.915020 18 C 2.560605 6.321499 8.853152 4.119256 5.314263 19 C 8.226499 11.552699 12.341586 8.007568 9.090192 20 C 4.004652 7.603400 9.555834 4.787677 5.998739 21 C 4.728040 8.694464 10.911717 6.119925 7.005562 22 C 6.105032 9.920064 11.710804 7.000676 7.900570 23 C 6.798452 10.192218 11.298675 6.794665 7.926552 24 C 6.321995 9.281253 9.993025 5.621267 7.047493 25 C 5.003009 7.961401 9.052765 4.486047 6.033734 26 C 5.280156 2.385435 3.633931 2.362690 3.009343 27 C 6.458901 3.638644 2.355015 2.656118 3.629539 28 C 7.625691 4.093238 1.347702 4.044817 4.641422 29 C 7.854874 3.630008 2.357001 4.958145 5.122008 30 C 6.921792 2.353780 3.618485 4.807761 4.700674 31 C 5.597276 1.365808 4.075403 3.691074 3.682873 32 H 8.022595 6.959581 6.731826 4.736063 3.132050 33 H 6.825654 3.464057 4.817469 4.210900 2.141382 34 H 4.202323 4.795642 5.766025 0.975174 3.148215 35 H 2.855839 2.270644 6.238087 3.366148 4.146185 36 H 2.465130 7.208246 10.669548 6.087412 6.837582 37 H 4.452934 8.704501 11.437054 6.630897 7.276855 38 H 6.804145 10.781652 12.757389 8.026401 8.756983 39 H 7.146014 9.722644 9.833720 5.795131 7.358294 40 H 4.941577 7.344517 8.046264 3.620811 5.523549 41 H 6.616689 4.527151 2.594904 2.261683 3.733998 42 H 8.889341 4.520063 2.593336 6.000633 6.085430 43 H 7.344741 2.558539 4.520392 5.773911 5.432807 44 H 4.162528 2.311674 6.128553 3.369096 2.081799 45 H 3.523778 3.838443 6.769810 2.740138 2.043212 46 H 4.241556 4.672915 5.547506 2.586207 5.150422 47 H 3.503919 4.421750 6.632237 3.930739 5.970075 48 H 4.638022 3.520304 4.928422 3.330103 5.261116 6 7 8 9 10 6 N 0.000000 7 N 2.273590 0.000000 8 N 4.407306 6.388389 0.000000 9 N 9.063133 11.129154 7.648895 0.000000 10 C 1.324938 1.364659 5.689880 9.804737 0.000000 11 C 2.218043 1.321879 5.637003 11.241202 2.093290 12 C 2.437770 3.611295 3.354147 9.995346 3.476990 13 C 3.305692 4.371157 2.976349 10.014095 4.269291 14 C 4.620632 5.881170 2.483886 10.070230 5.720351 15 C 5.734512 6.879141 3.188844 10.395710 6.744012 16 C 4.707858 6.420087 1.304158 8.912808 5.971407 17 C 6.007329 8.039803 2.312480 7.784796 7.331041 18 C 5.198016 7.332980 1.385097 6.880183 6.502101 19 C 8.130989 10.260652 6.502476 1.163422 8.961359 20 C 5.551400 7.795578 2.467553 5.407893 6.767576 21 C 6.475576 8.746071 3.743736 4.842448 7.654896 22 C 7.180787 9.442380 4.889096 3.517073 8.245215 23 C 7.081125 9.283796 5.102123 2.596150 8.037064 24 C 6.238934 8.386956 4.255137 3.521029 7.187627 25 C 5.420139 7.602372 2.870895 4.846656 6.510309 26 C 4.042335 4.308630 4.446078 11.366501 4.634105 27 C 4.400561 4.340191 5.229742 11.565084 4.713418 28 C 5.483850 4.902917 6.583338 12.890446 5.558294 29 C 6.181414 5.404197 7.244699 13.964869 6.257988 30 C 5.932564 5.374324 6.705821 13.810691 6.197793 31 C 4.931674 4.848971 5.367440 12.575483 5.437335 32 H 2.102940 2.154307 6.307020 9.481998 1.081130 33 H 3.245766 2.150438 6.131932 12.194520 3.153668 34 H 3.136678 4.872901 1.995265 8.164320 4.234964 35 H 5.116608 6.150669 3.325869 10.966049 6.164966 36 H 6.873040 8.935185 3.354211 7.738049 8.185858 37 H 6.867695 9.104956 4.086619 5.645272 8.081056 38 H 8.020252 10.269285 5.849430 3.494906 9.057832 39 H 6.479912 8.496821 4.892933 3.502683 7.293843 40 H 4.998217 7.060279 2.517731 5.661062 6.056190 41 H 4.178208 4.367657 4.992667 10.777810 4.484343 42 H 7.123199 6.118721 8.320357 14.970587 7.075114 43 H 6.728165 6.071799 7.453623 14.708241 6.979017 44 H 3.270882 3.998636 4.063697 10.921539 4.142429 45 H 2.510519 4.205011 2.733907 9.157396 3.752608 46 H 5.600125 6.861700 3.005224 9.668637 6.583691 47 H 6.637841 7.884456 3.487557 10.582829 7.714447 48 H 6.081964 6.880438 4.192948 11.354294 6.944592 11 12 13 14 15 11 C 0.000000 12 C 2.537112 0.000000 13 C 3.347236 1.560896 0.000000 14 C 4.789339 2.564176 1.573171 0.000000 15 C 5.858887 3.936646 2.566858 1.540620 0.000000 16 C 5.450453 2.973022 2.529680 1.507698 2.492838 17 C 7.221319 4.779104 4.830923 3.932091 4.708091 18 C 6.652786 4.363046 4.280216 3.685151 4.376948 19 C 10.284255 8.918701 8.930215 8.938690 9.294788 20 C 7.337398 5.325550 5.284970 4.945271 5.505994 21 C 8.346918 6.379056 6.538935 6.165887 6.802766 22 C 9.206078 7.450059 7.601330 7.362850 7.917132 23 C 9.174698 7.630100 7.629664 7.559587 7.964258 24 C 8.261809 6.771987 6.586006 6.604481 6.893526 25 C 7.299186 5.577218 5.331108 5.240862 5.582880 26 C 3.241011 2.519097 1.528208 2.548378 3.021032 27 C 3.595411 3.579876 2.542336 3.645680 3.699789 28 C 4.246371 4.715326 3.818018 4.796872 4.710178 29 C 4.585180 5.072344 4.360219 5.148634 5.158104 30 C 4.306400 4.386844 3.855351 4.438951 4.693864 31 C 3.643454 3.108902 2.564268 3.132841 3.653856 32 H 3.135952 4.463436 5.196718 6.621841 7.587728 33 H 1.080770 2.873350 3.536305 4.856363 5.871113 34 H 4.268219 2.627049 1.934488 2.543030 3.137709 35 H 4.934738 2.773160 2.174957 1.092670 2.162351 36 H 8.144957 5.736329 5.889805 4.969869 5.710287 37 H 8.619461 6.546416 6.838564 6.337180 7.084473 38 H 10.055995 8.317050 8.566944 8.297092 8.898234 39 H 8.483120 7.219598 6.919741 7.075866 7.231061 40 H 6.728151 5.081103 4.604988 4.609514 4.805981 41 H 3.862622 3.821762 2.738222 3.893424 3.849344 42 H 5.410313 6.117239 5.443423 6.201372 6.127759 43 H 4.977432 5.063079 4.699979 5.107050 5.406140 44 H 2.766686 1.091131 2.192072 2.835512 4.255795 45 H 3.325300 1.090244 2.185435 2.754708 4.194383 46 H 5.999286 4.215898 2.773651 2.168110 1.091683 47 H 6.827966 4.737515 3.522124 2.180274 1.093272 48 H 5.832491 4.259771 2.828290 2.177608 1.092644 16 17 18 19 20 16 C 0.000000 17 C 2.446408 0.000000 18 C 2.239354 1.373359 0.000000 19 C 7.758821 6.635304 5.716781 0.000000 20 C 3.605478 2.543507 1.472413 4.244483 0.000000 21 C 4.740026 3.041672 2.509733 3.728042 1.405671 22 C 5.996051 4.422628 3.783619 2.459264 2.430321 23 C 6.343039 5.227398 4.284067 1.432731 2.811756 24 C 5.549437 4.957978 3.771896 2.460848 2.429826 25 C 4.162820 3.774392 2.491684 3.730495 1.405260 26 C 3.876222 6.263793 5.776315 10.310902 6.779781 27 C 4.903552 7.279384 6.601175 10.574669 7.415964 28 C 6.160150 8.572696 7.957345 11.920140 8.801654 29 C 6.600738 9.015291 8.588268 12.954797 9.583119 30 C 5.880923 8.223113 7.978079 12.749918 9.107289 31 C 4.529796 6.853418 6.614061 11.494247 7.765689 32 H 6.754276 7.928001 7.009434 8.734246 7.060454 33 H 5.728173 7.641848 7.205359 11.208239 8.040011 34 H 2.513044 4.260589 3.235847 7.105446 3.817627 35 H 2.123485 4.279286 4.344730 9.820985 5.712812 36 H 3.505896 1.079785 2.212420 6.628492 2.942852 37 H 4.851106 2.753359 2.735408 4.592852 2.164145 38 H 6.887040 5.087418 4.658458 2.677257 3.413856 39 H 6.187851 5.896909 4.641173 2.680521 3.412984 40 H 3.776463 4.041840 2.689451 4.604374 2.152918 41 H 4.935821 7.197994 6.344283 9.830962 6.973433 42 H 7.666954 10.083837 9.667156 13.976195 10.656409 43 H 6.514781 8.766360 8.664323 13.629313 9.868429 44 H 3.383770 5.124230 4.981083 9.829254 6.085326 45 H 2.562750 3.914543 3.504261 8.066509 4.427310 46 H 2.773455 4.833304 4.219309 8.604895 5.113201 47 H 2.706015 4.527343 4.430332 9.473414 5.615303 48 H 3.444867 5.739092 5.430113 10.269431 6.550691 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418484 1.405496 0.000000 24 C 2.791983 2.428441 1.404405 0.000000 25 C 2.418037 2.793551 2.419387 1.388886 0.000000 26 C 8.056699 9.095899 9.049482 7.933636 6.723733 27 C 8.750126 9.656715 9.412041 8.184732 7.100892 28 C 10.136530 11.045212 10.780418 9.534767 8.473820 29 C 10.879767 11.888350 11.752286 10.563272 9.420917 30 C 10.338652 11.446538 11.473009 10.378226 9.147539 31 C 8.974898 10.105455 10.189535 9.143490 7.881395 32 H 7.856331 8.274921 7.955902 7.159444 6.680047 33 H 9.078985 10.023521 10.048731 9.117431 8.073861 34 H 5.151162 6.029382 5.858452 4.724787 3.545613 35 H 6.823464 8.092379 8.418656 7.550189 6.173282 36 H 2.938997 4.264721 5.292430 5.299132 4.298896 37 H 1.084970 2.135685 3.395993 3.876670 3.406119 38 H 2.150587 1.084555 2.158756 3.410025 3.878066 39 H 3.876536 3.410331 2.157938 1.084566 2.150663 40 H 3.398993 3.877034 3.402004 2.146138 1.083500 41 H 8.325691 9.117363 8.739787 7.459677 6.477968 42 H 11.958731 12.956683 12.793254 11.585168 10.464387 43 H 11.051361 12.211822 12.323660 11.276913 10.013561 44 H 7.057376 8.207409 8.511979 7.724655 6.493303 45 H 5.382835 6.473633 6.758417 6.022733 4.835228 46 H 6.474335 7.459949 7.337581 6.172462 4.942465 47 H 6.820050 7.975245 8.128126 7.153159 5.840244 48 H 7.862496 8.963657 8.961566 7.839687 6.557367 26 27 28 29 30 26 C 0.000000 27 C 1.397984 0.000000 28 C 2.413093 1.389585 0.000000 29 C 2.832442 2.435900 1.389666 0.000000 30 C 2.450522 2.795526 2.389640 1.394594 0.000000 31 C 1.398294 2.385146 2.727719 2.398757 1.387515 32 H 5.608657 5.552913 6.370475 7.159646 7.203531 33 H 3.046204 3.481959 3.863757 3.893967 3.497644 34 H 3.210463 3.628390 5.017556 5.901060 5.656529 35 H 2.760758 4.045433 5.002253 5.054786 4.096341 36 H 7.316758 8.353987 9.641854 10.053067 9.215865 37 H 8.362946 9.195130 10.565319 11.193486 10.528799 38 H 10.075560 10.680712 12.069722 12.882301 12.394635 39 H 8.152338 8.219246 9.519061 10.642190 10.598719 40 H 5.901197 6.164016 7.518057 8.516350 8.334758 41 H 2.150434 1.081449 2.148984 3.409432 3.876808 42 H 3.915761 3.409223 2.147431 1.083645 2.170201 43 H 3.415496 3.878812 3.388966 2.170864 1.083973 44 H 2.735087 3.975664 4.905512 4.957397 4.026824 45 H 3.466015 4.490313 5.710139 6.128993 5.425026 46 H 3.341233 3.692958 4.797776 5.510224 5.281534 47 H 4.029984 4.760356 5.691209 6.022840 5.463739 48 H 2.684591 3.214267 3.975705 4.304528 3.919350 31 32 33 34 35 31 C 0.000000 32 H 6.478453 0.000000 33 H 3.043793 4.167446 0.000000 34 H 4.450237 4.861870 4.851403 0.000000 35 H 2.821390 7.141157 4.800900 3.538621 0.000000 36 H 7.849538 8.732842 8.573772 5.297386 5.226306 37 H 9.145302 8.352017 9.287336 5.692634 6.842833 38 H 11.039728 9.046330 10.878056 7.056109 8.965085 39 H 9.438396 7.170381 9.363011 4.993810 8.083476 40 H 7.124353 6.293582 7.462492 2.745306 5.624305 41 H 3.373393 5.179656 4.029944 3.191475 4.534335 42 H 3.394542 7.931751 4.656170 6.953843 6.063501 43 H 2.135922 8.004589 4.045148 6.574002 4.562344 44 H 2.793659 5.177781 2.739676 3.623269 2.602678 45 H 4.102802 4.600561 3.820633 2.523960 3.065492 46 H 4.280342 7.318639 6.165722 2.697695 3.063266 47 H 4.465637 8.553354 6.812561 3.957232 2.528931 48 H 3.114092 7.831654 5.680640 3.791916 2.480264 36 37 38 39 40 36 H 0.000000 37 H 2.316976 0.000000 38 H 4.726765 2.461817 0.000000 39 H 6.313754 4.961173 4.304432 0.000000 40 H 4.768645 4.301886 4.961558 2.477171 0.000000 41 H 8.273702 8.881741 10.163389 7.390118 5.494995 42 H 11.117594 12.277027 13.955047 11.624102 9.540983 43 H 9.708928 11.156614 13.127418 11.551615 9.244677 44 H 6.014962 7.081567 9.019528 8.231889 6.045892 45 H 4.820144 5.504569 7.300766 6.584331 4.513180 46 H 5.846956 6.912981 8.486739 6.394901 4.059789 47 H 5.423259 7.010507 8.907406 7.567286 5.177553 48 H 6.739369 8.146675 9.955451 8.100469 5.715078 41 42 43 44 45 41 H 0.000000 42 H 4.290673 0.000000 43 H 4.960186 2.535914 0.000000 44 H 4.464166 5.954464 4.500943 0.000000 45 H 4.570547 7.184612 6.069060 1.775159 0.000000 46 H 3.531342 6.472875 6.115872 4.770318 4.395244 47 H 4.927629 6.944782 6.045090 4.950737 4.850775 48 H 3.565355 5.207780 4.621090 4.449593 4.754624 46 47 48 46 H 0.000000 47 H 1.778621 0.000000 48 H 1.773163 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319747 0.0727063 0.0650464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2296339020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1709944564 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000167 0.000112 -0.000119 Rot= 1.000000 -0.000004 -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. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007031 -0.000004107 -0.000001745 2 9 -0.000000748 0.000001487 -0.000002760 3 9 -0.000000771 0.000000492 0.000001240 4 8 -0.000003594 0.000003107 -0.000007853 5 7 0.000005616 -0.000011627 0.000020856 6 7 -0.000011215 0.000004027 -0.000009387 7 7 -0.000003106 -0.000002767 0.000005551 8 7 0.000008953 -0.000006112 0.000004184 9 7 0.000003514 0.000008641 0.000001111 10 6 0.000002624 0.000004048 -0.000004894 11 6 0.000004414 0.000004507 -0.000007660 12 6 0.000001399 0.000004797 -0.000001598 13 6 0.000001203 0.000003747 -0.000004461 14 6 0.000001415 -0.000002031 0.000002549 15 6 0.000004683 0.000001373 0.000002554 16 6 -0.000012255 0.000006807 -0.000001226 17 6 0.000001307 0.000002820 -0.000000792 18 6 -0.000004330 -0.000000029 -0.000004159 19 6 -0.000007172 -0.000015664 -0.000001200 20 6 0.000000848 -0.000001285 0.000002864 21 6 0.000000872 -0.000000761 -0.000000640 22 6 -0.000000647 0.000001169 -0.000000334 23 6 0.000002872 0.000007345 0.000000197 24 6 -0.000001044 0.000002195 -0.000000486 25 6 0.000000542 -0.000001961 0.000001368 26 6 0.000002241 -0.000001952 0.000003215 27 6 0.000001060 -0.000000695 -0.000000063 28 6 0.000002293 0.000000677 0.000000110 29 6 -0.000003140 -0.000000553 0.000002473 30 6 0.000000010 0.000000257 -0.000000797 31 6 0.000000904 -0.000000737 -0.000004131 32 1 -0.000000677 0.000000503 0.000000583 33 1 -0.000000249 0.000001228 0.000001525 34 1 0.000000097 -0.000003871 0.000007228 35 1 -0.000001254 -0.000004317 -0.000001113 36 1 -0.000000438 -0.000000673 -0.000000720 37 1 -0.000000959 0.000000227 -0.000000074 38 1 -0.000000663 0.000000191 0.000000058 39 1 0.000000493 0.000000267 0.000000263 40 1 -0.000000209 0.000000660 -0.000000868 41 1 0.000000186 0.000000538 -0.000000295 42 1 0.000001045 0.000000677 -0.000000082 43 1 0.000000343 0.000000112 -0.000000585 44 1 -0.000000482 -0.000002943 0.000001030 45 1 -0.000000585 0.000001928 0.000001107 46 1 -0.000000891 -0.000000499 -0.000001179 47 1 -0.000001586 -0.000001892 -0.000000425 48 1 0.000000050 0.000000649 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020856 RMS 0.000004030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016006 RMS 0.000002162 Search for a local minimum. Step number 14 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -4.19D-09 DEPred=-7.89D-09 R= 5.31D-01 Trust test= 5.31D-01 RLast= 9.53D-04 DXMaxT set to 3.05D-01 ITU= 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00195 0.00234 0.00286 0.00540 0.00703 Eigenvalues --- 0.00959 0.01082 0.01169 0.01269 0.01548 Eigenvalues --- 0.01740 0.01833 0.01977 0.02019 0.02019 Eigenvalues --- 0.02085 0.02093 0.02103 0.02128 0.02130 Eigenvalues --- 0.02131 0.02160 0.02167 0.02170 0.02187 Eigenvalues --- 0.02197 0.02208 0.02216 0.02219 0.02229 Eigenvalues --- 0.02304 0.02392 0.02455 0.02476 0.03385 Eigenvalues --- 0.04429 0.04668 0.04848 0.05132 0.05355 Eigenvalues --- 0.05524 0.05575 0.05767 0.05990 0.06899 Eigenvalues --- 0.07432 0.07708 0.08248 0.09672 0.13161 Eigenvalues --- 0.15092 0.15922 0.15962 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16009 0.16041 0.16072 0.17254 0.17895 Eigenvalues --- 0.19131 0.19319 0.20653 0.22031 0.22336 Eigenvalues --- 0.22691 0.22974 0.23496 0.23555 0.23777 Eigenvalues --- 0.23987 0.24086 0.24728 0.24745 0.24852 Eigenvalues --- 0.25001 0.25065 0.25194 0.25355 0.25792 Eigenvalues --- 0.25858 0.27604 0.28629 0.29498 0.29813 Eigenvalues --- 0.31939 0.32515 0.33861 0.34256 0.34425 Eigenvalues --- 0.34567 0.34815 0.34990 0.35263 0.35314 Eigenvalues --- 0.35376 0.35386 0.35410 0.35455 0.35541 Eigenvalues --- 0.35757 0.35804 0.35926 0.35992 0.36805 Eigenvalues --- 0.37813 0.39841 0.40566 0.41205 0.41859 Eigenvalues --- 0.42514 0.44310 0.44766 0.44814 0.45479 Eigenvalues --- 0.45975 0.46079 0.46399 0.46561 0.47227 Eigenvalues --- 0.47523 0.47869 0.48936 0.49511 0.51677 Eigenvalues --- 0.51898 0.52311 0.53354 0.55517 0.58140 Eigenvalues --- 0.60886 0.63855 1.25519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.96299983D-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: 1.39289 -0.39289 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022340 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31655 -0.00001 -0.00000 -0.00001 -0.00002 3.31654 R2 3.26914 -0.00000 -0.00000 -0.00001 -0.00001 3.26913 R3 2.58100 -0.00000 0.00000 -0.00000 0.00000 2.58101 R4 2.54679 -0.00000 -0.00000 -0.00000 -0.00000 2.54679 R5 2.66330 -0.00000 0.00001 0.00000 0.00001 2.66331 R6 1.84281 0.00001 0.00001 0.00001 0.00002 1.84283 R7 2.57174 -0.00001 -0.00001 -0.00002 -0.00003 2.57171 R8 2.55920 0.00001 0.00000 0.00001 0.00001 2.55921 R9 2.73528 -0.00000 -0.00000 -0.00000 -0.00001 2.73528 R10 2.50377 0.00000 0.00000 0.00000 0.00001 2.50378 R11 2.57883 -0.00001 -0.00000 -0.00001 -0.00001 2.57882 R12 2.49799 -0.00000 0.00000 -0.00000 -0.00000 2.49799 R13 2.46450 0.00001 0.00001 0.00001 0.00002 2.46452 R14 2.61745 -0.00000 0.00000 -0.00000 0.00000 2.61746 R15 2.19855 -0.00000 0.00000 -0.00000 0.00000 2.19855 R16 2.04304 -0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04236 -0.00000 0.00000 -0.00000 0.00000 2.04236 R18 2.94967 0.00000 0.00000 0.00001 0.00002 2.94968 R19 2.06194 -0.00000 0.00000 -0.00000 -0.00000 2.06194 R20 2.06026 0.00000 0.00000 0.00000 0.00001 2.06027 R21 2.97286 0.00000 0.00001 0.00001 0.00002 2.97288 R22 2.88789 0.00000 0.00001 0.00001 0.00001 2.88791 R23 2.91135 -0.00000 0.00000 -0.00000 -0.00000 2.91135 R24 2.84914 -0.00000 0.00000 -0.00001 -0.00000 2.84913 R25 2.06485 -0.00000 0.00001 -0.00000 0.00000 2.06485 R26 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 R27 2.06598 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59527 -0.00000 -0.00000 -0.00000 -0.00000 2.59527 R30 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78246 0.00000 0.00000 0.00000 0.00000 2.78246 R32 2.70747 0.00000 0.00000 0.00000 0.00000 2.70747 R33 2.65633 -0.00000 0.00000 -0.00000 -0.00000 2.65633 R34 2.65556 -0.00000 0.00000 -0.00000 -0.00000 2.65555 R35 2.62256 -0.00000 0.00000 -0.00000 -0.00000 2.62256 R36 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R37 2.65600 0.00000 -0.00000 0.00000 -0.00000 2.65600 R38 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R39 2.65394 0.00000 0.00000 0.00000 0.00000 2.65394 R40 2.62462 -0.00000 -0.00000 -0.00000 -0.00000 2.62461 R41 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R42 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 R43 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R44 2.64239 0.00001 -0.00000 0.00001 0.00001 2.64240 R45 2.62593 -0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 -0.00000 0.00000 -0.00000 0.00000 2.04365 R47 2.62609 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62202 -0.00000 0.00000 -0.00000 0.00000 2.62202 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04842 A1 1.55630 0.00000 0.00000 0.00000 0.00000 1.55630 A2 1.86801 0.00000 0.00001 0.00002 0.00003 1.86804 A3 1.91204 -0.00000 0.00000 -0.00000 0.00000 1.91205 A4 2.10194 0.00000 0.00002 0.00001 0.00003 2.10197 A5 2.26485 -0.00000 -0.00001 -0.00001 -0.00002 2.26483 A6 1.78298 0.00000 -0.00000 0.00000 0.00000 1.78298 A7 1.78650 0.00000 -0.00000 -0.00000 -0.00000 1.78650 A8 1.96734 -0.00000 -0.00001 -0.00001 -0.00002 1.96733 A9 2.01422 -0.00000 0.00000 -0.00000 0.00000 2.01422 A10 2.12105 0.00000 -0.00000 -0.00000 -0.00000 2.12105 A11 2.14789 0.00000 -0.00000 0.00000 -0.00000 2.14789 A12 1.92895 -0.00000 -0.00000 -0.00000 -0.00000 1.92894 A13 2.14231 0.00000 -0.00000 0.00000 -0.00000 2.14231 A14 2.21193 0.00000 0.00001 0.00000 0.00001 2.21193 A15 1.95500 0.00000 -0.00000 -0.00000 -0.00000 1.95500 A16 1.90906 0.00000 -0.00000 0.00001 0.00001 1.90907 A17 1.85699 -0.00000 -0.00000 -0.00001 -0.00001 1.85697 A18 1.92399 -0.00000 0.00000 0.00000 0.00001 1.92400 A19 1.91581 0.00000 -0.00001 -0.00000 -0.00001 1.91580 A20 1.90125 -0.00000 0.00001 -0.00001 0.00000 1.90126 A21 1.91836 0.00000 0.00000 -0.00001 -0.00001 1.91835 A22 1.92507 -0.00000 0.00001 -0.00003 -0.00002 1.92505 A23 1.86779 -0.00000 0.00000 -0.00001 -0.00001 1.86778 A24 1.91641 -0.00000 -0.00001 0.00000 -0.00001 1.91640 A25 1.90703 0.00000 -0.00001 0.00002 0.00001 1.90704 A26 1.92860 0.00000 0.00001 0.00002 0.00003 1.92864 A27 1.93804 0.00000 -0.00000 0.00000 -0.00000 1.93803 A28 1.92633 -0.00000 -0.00000 -0.00002 -0.00002 1.92631 A29 1.88473 0.00000 -0.00000 0.00002 0.00001 1.88474 A30 1.91499 0.00000 0.00001 0.00000 0.00001 1.91500 A31 1.90625 -0.00000 -0.00000 -0.00001 -0.00001 1.90624 A32 1.89261 0.00000 0.00000 0.00000 0.00001 1.89261 A33 1.91511 0.00000 0.00000 0.00001 0.00001 1.91512 A34 1.93021 0.00000 -0.00001 -0.00000 -0.00001 1.93020 A35 1.92718 -0.00000 -0.00001 -0.00001 -0.00001 1.92716 A36 1.90212 -0.00000 0.00001 0.00000 0.00001 1.90212 A37 1.89434 -0.00000 0.00000 0.00000 0.00000 1.89434 A38 1.89425 0.00000 0.00000 -0.00000 0.00000 1.89426 A39 1.98097 0.00000 0.00000 0.00001 0.00001 1.98098 A40 2.13899 0.00000 0.00001 0.00001 0.00002 2.13902 A41 2.16318 -0.00000 -0.00001 -0.00001 -0.00003 2.16315 A42 1.93168 0.00000 -0.00000 -0.00000 -0.00000 1.93168 A43 2.10999 -0.00000 0.00000 0.00000 0.00000 2.10999 A44 2.24122 0.00000 -0.00000 -0.00000 -0.00000 2.24122 A45 1.98839 0.00000 0.00000 0.00001 0.00001 1.98840 A46 2.08392 -0.00000 -0.00000 -0.00000 -0.00000 2.08392 A47 2.21082 -0.00000 -0.00000 -0.00000 -0.00000 2.21082 A48 2.11831 -0.00000 -0.00000 -0.00000 -0.00000 2.11831 A49 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A50 2.07143 0.00000 0.00000 0.00000 0.00000 2.07143 A51 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A52 2.09642 -0.00000 -0.00000 -0.00000 -0.00001 2.09641 A53 2.07619 0.00000 0.00000 0.00000 0.00001 2.07620 A54 2.09354 -0.00000 -0.00000 -0.00000 -0.00000 2.09354 A55 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10118 A56 2.08843 0.00000 -0.00000 0.00000 0.00000 2.08843 A57 2.09616 0.00000 -0.00000 0.00000 -0.00000 2.09616 A58 2.09973 -0.00000 -0.00000 -0.00000 -0.00000 2.09973 A59 2.08729 0.00000 0.00000 0.00000 0.00000 2.08730 A60 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A61 2.08868 0.00000 -0.00000 -0.00000 -0.00000 2.08868 A62 2.09966 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10882 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A64 2.08070 -0.00000 -0.00000 -0.00000 -0.00001 2.08069 A65 2.09366 0.00000 0.00000 0.00001 0.00001 2.09366 A66 2.10450 -0.00001 0.00001 -0.00001 -0.00001 2.10449 A67 2.13485 0.00001 -0.00001 0.00002 0.00001 2.13486 A68 2.04330 -0.00000 0.00000 -0.00001 -0.00000 2.04330 A69 2.09294 0.00000 -0.00000 0.00000 -0.00000 2.09294 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07176 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 -0.00000 -0.00000 -0.00000 -0.00000 2.07451 A74 2.13692 0.00000 0.00000 0.00000 0.00000 2.13692 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 -0.00001 -0.00000 -0.00001 2.09442 A77 2.12498 -0.00000 0.00000 0.00000 0.00001 2.12499 A78 2.07922 -0.00000 -0.00000 -0.00000 -0.00000 2.07922 A79 2.12564 -0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 -0.00000 0.00000 0.00000 2.07832 A81 2.08230 0.00000 -0.00001 0.00001 0.00000 2.08230 A82 2.05063 -0.00000 0.00000 -0.00001 -0.00001 2.05062 A83 2.15022 0.00000 0.00000 0.00000 0.00001 2.15023 A84 3.13962 0.00000 0.00002 -0.00002 0.00000 3.13962 A85 3.14477 -0.00002 0.00018 -0.00049 -0.00031 3.14446 D1 -0.00041 0.00000 -0.00002 0.00005 0.00003 -0.00038 D2 3.13221 0.00000 0.00003 0.00007 0.00010 3.13231 D3 0.00744 -0.00000 0.00001 -0.00005 -0.00004 0.00740 D4 -3.11023 -0.00000 0.00002 -0.00001 0.00001 -3.11022 D5 1.16534 -0.00000 0.00001 0.00002 0.00003 1.16538 D6 -0.95016 0.00000 0.00001 0.00004 0.00006 -0.95010 D7 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-0.00001 -0.00153 D116 3.13814 -0.00000 -0.00001 -0.00001 -0.00002 3.13812 D117 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 D118 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.13999 0.00000 0.00000 0.00001 0.00001 -3.13997 D120 0.00160 0.00000 0.00001 0.00001 0.00001 0.00161 D121 3.13345 -0.00000 0.00000 -0.00000 0.00000 3.13345 D122 0.00149 0.00000 0.00001 0.00000 0.00002 0.00151 D123 -0.00814 -0.00000 0.00000 0.00000 0.00000 -0.00813 D124 -3.14009 0.00000 0.00001 0.00001 0.00002 -3.14008 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001314 0.000006 NO RMS Displacement 0.000223 0.000004 NO Predicted change in Energy=-4.546724D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.013016 7.924065 6.660059 2 9 0 -2.047261 10.794749 2.836820 3 9 0 2.376458 9.523650 -0.064686 4 8 0 1.080960 8.394843 4.428823 5 7 0 1.118461 11.148775 5.103234 6 7 0 2.119264 10.854159 5.977089 7 7 0 2.780066 12.462814 4.512583 8 7 0 -0.512661 7.355310 6.483330 9 7 0 3.789169 4.320507 12.032169 10 6 0 3.084852 11.670355 5.580943 11 6 0 1.539026 12.100778 4.236700 12 6 0 -0.117466 10.395649 5.122953 13 6 0 -0.068534 9.165771 4.163044 14 6 0 -1.364985 8.293919 4.347404 15 6 0 -1.342183 7.065396 3.418039 16 6 0 -1.496179 7.845168 5.780777 17 6 0 -2.219118 7.247658 8.040250 18 6 0 -0.892330 7.016310 7.771517 19 6 0 3.000023 4.781730 11.312397 20 6 0 0.106344 6.451613 8.694435 21 6 0 -0.134571 6.377736 10.077334 22 6 0 0.807363 5.830188 10.936946 23 6 0 2.025119 5.347219 10.427800 24 6 0 2.280312 5.425861 9.049016 25 6 0 1.329795 5.972201 8.196355 26 6 0 0.045829 9.656455 2.720271 27 6 0 1.172471 9.349153 1.951762 28 6 0 1.280150 9.835406 0.654490 29 6 0 0.300928 10.632048 0.073408 30 6 0 -0.827945 10.947058 0.829253 31 6 0 -0.932461 10.457638 2.123371 32 1 0 4.041374 11.700589 6.083930 33 1 0 0.914887 12.485251 3.442535 34 1 0 0.968333 8.011442 5.318373 35 1 0 -2.228232 8.916330 4.099731 36 1 0 -2.765788 7.040545 8.948102 37 1 0 -1.058351 6.768854 10.490641 38 1 0 0.613924 5.780416 12.002950 39 1 0 3.220986 5.056650 8.655184 40 1 0 1.525393 6.026956 7.132062 41 1 0 1.961716 8.742927 2.374984 42 1 0 0.427023 10.992535 -0.940712 43 1 0 -1.626368 11.564084 0.433270 44 1 0 -0.946003 11.052345 4.853061 45 1 0 -0.254888 10.056566 6.149976 46 1 0 -0.445284 6.473771 3.611229 47 1 0 -2.223406 6.440317 3.585276 48 1 0 -1.332557 7.379250 2.371483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877567 0.000000 3 F 8.765118 5.440930 0.000000 4 O 4.686223 4.252033 4.810836 0.000000 5 N 5.467317 3.909444 5.561563 2.835555 0.000000 6 N 5.949133 5.217733 6.191885 3.086006 1.360892 7 N 7.666270 5.375287 5.454629 4.409349 2.199204 8 N 2.570309 5.242306 7.478317 2.800224 4.353803 9 N 9.386954 12.670208 13.243955 9.041320 10.088016 10 C 7.237622 5.885191 6.081389 4.008982 2.089724 11 C 6.636165 4.065320 5.083778 3.739076 1.354277 12 C 4.105561 3.018243 5.821652 2.433365 1.447447 13 C 4.055476 2.885792 4.896914 1.409364 2.495039 14 C 2.863769 3.000252 5.914150 2.449380 3.858624 15 C 3.746957 3.839664 5.656914 2.942913 5.056543 16 C 1.755037 4.203641 7.209997 2.961684 4.267227 17 C 1.729950 6.299768 9.591113 5.024834 5.914745 18 C 2.560599 6.321527 8.853124 4.119203 5.314159 19 C 8.226490 11.552786 12.341501 8.007557 9.090283 20 C 4.004647 7.603452 9.555785 4.787636 5.998702 21 C 4.728038 8.694448 10.911581 6.119796 7.005324 22 C 6.105029 9.920070 11.710663 7.000570 7.900402 23 C 6.798442 10.192293 11.298596 6.794643 7.926607 24 C 6.321982 9.281392 9.993032 5.621342 7.047754 25 C 5.002997 7.961538 9.052794 4.486135 6.033985 26 C 5.280116 2.385439 3.633932 2.362691 3.009330 27 C 6.458887 3.638646 2.355016 2.656108 3.629508 28 C 7.625703 4.093235 1.347701 4.044810 4.641379 29 C 7.854894 3.630001 2.356999 4.958142 5.121964 30 C 6.921800 2.353775 3.618483 4.807767 4.700649 31 C 5.597253 1.365809 4.075398 3.691083 3.682870 32 H 8.022373 6.959579 6.731751 4.736177 3.132042 33 H 6.825343 3.463959 4.817455 4.210912 2.141385 34 H 4.202248 4.795697 5.766014 0.975182 3.148282 35 H 2.855828 2.270716 6.238139 3.366155 4.146224 36 H 2.465130 7.208196 10.669529 6.087321 6.837247 37 H 4.452929 8.704409 11.436858 6.630695 7.276425 38 H 6.804146 10.781622 12.757200 8.026254 8.756707 39 H 7.146003 9.722837 9.833791 5.795288 7.358732 40 H 4.941554 7.344713 8.046388 3.621037 5.524017 41 H 6.616673 4.527159 2.594904 2.261670 3.733970 42 H 8.889381 4.520061 2.593326 6.000629 6.085374 43 H 7.344756 2.558531 4.520392 5.773920 5.432783 44 H 4.162201 2.311785 6.128613 3.369106 2.081801 45 H 3.523494 3.838556 6.769786 2.740106 2.043202 46 H 4.241693 4.672996 5.547643 2.586194 5.150440 47 H 3.504181 4.421798 6.632339 3.930723 5.970080 48 H 4.638172 3.520365 4.928506 3.330037 5.261108 6 7 8 9 10 6 N 0.000000 7 N 2.273589 0.000000 8 N 4.407408 6.388466 0.000000 9 N 9.063177 11.129224 7.648881 0.000000 10 C 1.324941 1.364654 5.689992 9.804827 0.000000 11 C 2.218038 1.321879 5.637041 11.241224 2.093283 12 C 2.437774 3.611290 3.354172 9.995320 3.476992 13 C 3.305734 4.371178 2.976364 10.014069 4.269335 14 C 4.620680 5.881191 2.483873 10.070199 5.720400 15 C 5.734550 6.879177 3.188756 10.395596 6.744066 16 C 4.707865 6.420066 1.304167 8.912802 5.971418 17 C 6.007082 8.039535 2.312485 7.784802 7.330793 18 C 5.197957 7.332909 1.385098 6.880184 6.502055 19 C 8.131152 10.260843 6.502472 1.163422 8.961580 20 C 5.551416 7.795589 2.467553 5.407891 6.767614 21 C 6.475348 8.745841 3.743723 4.842449 7.654673 22 C 7.180637 9.442231 4.889085 3.517075 8.245076 23 C 7.081249 9.283934 5.102117 2.596153 8.037233 24 C 6.239318 8.387353 4.255140 3.521030 7.188082 25 C 5.420508 7.602731 2.870904 4.846657 6.510726 26 C 4.042337 4.308606 4.446098 11.366458 4.634101 27 C 4.400536 4.340167 5.229740 11.564990 4.713400 28 C 5.483796 4.902846 6.583344 12.890339 5.558230 29 C 6.181353 5.404083 7.244725 13.964789 6.257896 30 C 5.932528 5.374215 6.705867 13.810657 6.197717 31 C 4.931672 4.848909 5.367487 12.575470 5.437305 32 H 2.102942 2.154301 6.307155 9.482129 1.081131 33 H 3.245758 2.150441 6.131935 12.194521 3.153663 34 H 3.136812 4.873027 1.995239 8.164262 4.235120 35 H 5.116676 6.150694 3.325885 10.966051 6.165022 36 H 6.872721 8.934837 3.354215 7.738058 8.185529 37 H 6.867248 9.104493 4.086593 5.645278 8.080592 38 H 8.019970 10.268993 5.849418 3.494907 9.057540 39 H 6.480516 8.497459 4.892944 3.502680 7.294558 40 H 4.998853 7.060888 2.517745 5.661069 6.056883 41 H 4.178191 4.367675 4.992648 10.777690 4.484355 42 H 7.123117 6.118575 8.320385 14.970492 7.074990 43 H 6.728126 6.071669 7.453680 14.708226 6.978927 44 H 3.270868 3.998617 4.063697 10.921497 4.142408 45 H 2.510506 4.205001 2.733927 9.157345 3.752596 46 H 5.600178 6.861775 3.005098 9.668473 6.583776 47 H 6.637888 7.884485 3.487489 10.582753 7.714505 48 H 6.081977 6.880450 4.192861 11.354155 6.944617 11 12 13 14 15 11 C 0.000000 12 C 2.537100 0.000000 13 C 3.347230 1.560904 0.000000 14 C 4.789333 2.564186 1.573180 0.000000 15 C 5.858894 3.936654 2.566863 1.540619 0.000000 16 C 5.450400 2.972968 2.529668 1.507696 2.492848 17 C 7.221040 4.778851 4.830828 3.932089 4.708192 18 C 6.652687 4.362940 4.280175 3.685138 4.376934 19 C 10.284380 8.918747 8.930235 8.938674 9.294663 20 C 7.337373 5.325504 5.284954 4.945258 5.505934 21 C 8.346685 6.378856 6.538832 6.165855 6.802750 22 C 9.205919 7.449917 7.601254 7.362821 7.917086 23 C 9.174780 7.630120 7.629672 7.559568 7.964145 24 C 8.262108 6.772157 6.586101 6.604476 6.893363 25 C 7.299459 5.577388 5.331211 5.240862 5.582728 26 C 3.240973 2.519117 1.528215 2.548422 3.021099 27 C 3.595378 3.579880 2.542339 3.645723 3.699864 28 C 4.246310 4.715333 3.818024 4.796929 4.710285 29 C 4.585090 5.072360 4.360228 5.148704 5.158233 30 C 4.306311 4.386877 3.855367 4.439025 4.693991 31 C 3.643393 3.108947 2.564285 3.132903 3.653948 32 H 3.135946 4.463440 5.196773 6.621905 7.587797 33 H 1.080770 2.873324 3.536270 4.856322 5.871098 34 H 4.268300 2.627089 1.934517 2.543019 3.137635 35 H 4.934744 2.773211 2.174976 1.092673 2.162346 36 H 8.144611 5.736035 5.889697 4.969871 5.710417 37 H 8.619023 6.546066 6.838379 6.337129 7.084504 38 H 10.055717 8.316831 8.566826 8.297057 8.898215 39 H 8.483616 7.219891 6.919909 7.075875 7.230854 40 H 6.728642 5.081436 4.605196 4.609525 4.805758 41 H 3.862618 3.821757 2.738225 3.893454 3.849393 42 H 5.410208 6.117252 5.443434 6.201451 6.127905 43 H 4.977332 5.063116 4.699996 5.107127 5.406274 44 H 2.766674 1.091130 2.192086 2.835516 4.255821 45 H 3.325291 1.090247 2.185439 2.754724 4.194375 46 H 5.999326 4.215911 2.773680 2.168119 1.091682 47 H 6.827963 4.737519 3.522128 2.180268 1.093274 48 H 5.832482 4.259776 2.828267 2.177598 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446401 0.000000 18 C 2.239350 1.373356 0.000000 19 C 7.758821 6.635298 5.716781 0.000000 20 C 3.605479 2.543505 1.472415 4.244480 0.000000 21 C 4.740014 3.041679 2.509734 3.728042 1.405670 22 C 5.996043 4.422630 3.783620 2.459265 2.430320 23 C 6.343037 5.227391 4.284065 1.432734 2.811751 24 C 5.549444 4.957966 3.771895 2.460849 2.429822 25 C 4.162830 3.774380 2.491684 3.730496 1.405259 26 C 3.876241 6.263742 5.776296 10.310908 6.779771 27 C 4.903572 7.279344 6.601144 10.574629 7.415928 28 C 6.160184 8.572676 7.957326 11.920091 8.801623 29 C 6.600784 9.015281 8.588266 12.954775 9.583110 30 C 5.880974 8.223102 7.978093 12.749938 9.107305 31 C 4.529834 6.853388 6.614069 11.494283 7.765708 32 H 6.754307 7.927770 7.009412 8.734523 7.060520 33 H 5.728088 7.641554 7.205237 11.208334 8.039961 34 H 2.513023 4.260496 3.235780 7.105429 3.817575 35 H 2.123489 4.279281 4.344736 9.821004 5.712825 36 H 3.505891 1.079786 2.212416 6.628477 2.942844 37 H 4.851078 2.753370 2.735403 4.592858 2.164142 38 H 6.887029 5.087427 4.658461 2.677257 3.413857 39 H 6.187867 5.896897 4.641174 2.680520 3.412984 40 H 3.776475 4.041817 2.689443 4.604381 2.152915 41 H 4.935832 7.197948 6.344238 9.830896 6.973377 42 H 7.667010 10.083841 9.667161 13.976162 10.656400 43 H 6.514838 8.766358 8.664349 13.629351 9.868459 44 H 3.383687 5.123928 4.980949 9.829280 6.085254 45 H 2.562692 3.914243 3.504124 8.066532 4.427239 46 H 2.773454 4.833386 4.219265 8.604715 5.113097 47 H 2.706047 4.527540 4.430367 9.473305 5.615280 48 H 3.444871 5.739183 5.430091 10.269289 6.550623 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405496 0.000000 24 C 2.791983 2.428444 1.404405 0.000000 25 C 2.418039 2.793554 2.419386 1.388885 0.000000 26 C 8.056606 9.095823 9.049481 7.933716 6.723822 27 C 8.750005 9.656601 9.411998 8.184775 7.100950 28 C 10.136414 11.045098 10.780370 9.534803 8.473874 29 C 10.879676 11.888263 11.752263 10.563327 9.420987 30 C 10.338591 11.446487 11.473024 10.378314 9.147636 31 C 8.974840 10.105414 10.189564 9.143591 7.881502 32 H 7.856116 8.274793 7.956118 7.159978 6.680526 33 H 9.078747 10.023354 10.048783 9.117676 8.074080 34 H 5.151029 6.029274 5.858424 4.724851 3.545693 35 H 6.823460 8.092381 8.418670 7.550217 6.173312 36 H 2.939010 4.264724 5.292414 5.299105 4.298870 37 H 1.084972 2.135690 3.395995 3.876672 3.406119 38 H 2.150589 1.084556 2.158756 3.410027 3.878069 39 H 3.876537 3.410334 2.157938 1.084568 2.150665 40 H 3.398993 3.877039 3.402009 2.146144 1.083502 41 H 8.325548 9.117224 8.739720 7.459701 6.478009 42 H 11.958641 12.956591 12.793224 11.585215 10.464451 43 H 11.051318 12.211790 12.323693 11.277013 10.013668 44 H 7.057153 8.207245 8.511977 7.724796 6.493438 45 H 5.382602 6.473464 6.758415 6.022882 4.835383 46 H 6.474278 7.459856 7.337415 6.172238 4.942252 47 H 6.820115 7.975266 8.128036 7.152976 5.840070 48 H 7.862463 8.963593 8.961439 7.839515 6.557212 26 27 28 29 30 26 C 0.000000 27 C 1.397985 0.000000 28 C 2.413094 1.389587 0.000000 29 C 2.832445 2.435902 1.389666 0.000000 30 C 2.450528 2.795531 2.389640 1.394592 0.000000 31 C 1.398297 2.385146 2.727715 2.398752 1.387515 32 H 5.608659 5.552897 6.370406 7.159545 7.203451 33 H 3.046148 3.481935 3.863715 3.893884 3.497535 34 H 3.210485 3.628390 5.017557 5.901073 5.656559 35 H 2.760805 4.045477 5.002312 5.054860 4.096423 36 H 7.316696 8.353940 9.641828 10.053050 9.215844 37 H 8.362780 9.194941 10.565140 11.193330 10.528670 38 H 10.075442 10.680554 12.069562 12.882169 12.394543 39 H 8.152485 8.219358 9.519162 10.642306 10.598865 40 H 5.901378 6.164175 7.518202 8.516500 8.334927 41 H 2.150438 1.081451 2.148986 3.409435 3.876814 42 H 3.915766 3.409223 2.147427 1.083647 2.170205 43 H 3.415504 3.878819 3.388969 2.170866 1.083975 44 H 2.735148 3.975718 4.905578 4.957476 4.026917 45 H 3.466034 4.490299 5.710133 6.129012 5.425077 46 H 3.341328 3.693072 4.797917 5.510378 5.281677 47 H 4.030038 4.760428 5.691313 6.022963 5.463853 48 H 2.684634 3.214319 3.975803 4.304662 3.919485 31 32 33 34 35 31 C 0.000000 32 H 6.478424 0.000000 33 H 3.043699 4.167442 0.000000 34 H 4.450273 4.862043 4.851453 0.000000 35 H 2.821463 7.141225 4.800865 3.538635 0.000000 36 H 7.849494 8.732522 8.573416 5.297285 5.226302 37 H 9.145172 8.351545 9.286907 5.692436 6.842806 38 H 11.039646 9.046030 10.877780 7.055966 8.965081 39 H 9.438557 7.171214 9.363435 4.993951 8.083517 40 H 7.124533 6.294351 7.462902 2.745536 5.624341 41 H 3.373396 5.179673 4.029952 3.191461 4.534367 42 H 3.394542 7.931612 4.656079 6.953854 6.063586 43 H 2.135924 8.004491 4.045022 6.574038 4.562431 44 H 2.793756 5.177759 2.739656 3.623299 2.602725 45 H 4.102866 4.600548 3.820618 2.523959 3.065571 46 H 4.280450 7.318741 6.165745 2.697607 3.063271 47 H 4.465711 8.553432 6.812525 3.957178 2.528899 48 H 3.114178 7.831689 5.680617 3.791823 2.480259 36 37 38 39 40 36 H 0.000000 37 H 2.317020 0.000000 38 H 4.726783 2.461827 0.000000 39 H 6.313723 4.961176 4.304434 0.000000 40 H 4.768605 4.301883 4.961563 2.477182 0.000000 41 H 8.273650 8.881534 10.163206 7.390217 5.495149 42 H 11.117594 12.276874 13.954910 11.624206 9.541125 43 H 9.708916 11.156504 13.127346 11.551770 9.244847 44 H 6.014608 7.081187 9.019286 8.232150 6.046171 45 H 4.819804 5.504178 7.300521 6.584598 4.513497 46 H 5.847066 6.912976 8.486675 6.394626 4.059492 47 H 5.423500 7.010660 8.907477 7.567027 5.177263 48 H 6.739494 8.146685 9.955411 8.100254 5.714865 41 42 43 44 45 41 H 0.000000 42 H 4.290671 0.000000 43 H 4.960194 2.535924 0.000000 44 H 4.464204 5.954544 4.501036 0.000000 45 H 4.570509 7.184629 6.069126 1.775163 0.000000 46 H 3.531433 6.473045 6.116017 4.770347 4.395214 47 H 4.927684 6.944929 6.045212 4.950742 4.850774 48 H 3.565370 5.207935 4.621237 4.449638 4.754618 46 47 48 46 H 0.000000 47 H 1.778626 0.000000 48 H 1.773165 1.774401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319751 0.0727057 0.0650473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2307107586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1720713262 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000057 0.000079 -0.000079 Rot= 1.000000 -0.000002 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006330 -0.000000734 -0.000002359 2 9 0.000000984 0.000000040 -0.000000389 3 9 0.000000366 0.000000569 0.000000809 4 8 -0.000003210 0.000002995 -0.000003575 5 7 0.000000599 -0.000002725 0.000010256 6 7 -0.000005842 0.000002853 -0.000004255 7 7 -0.000004766 -0.000001183 0.000003784 8 7 0.000000732 -0.000004813 0.000004696 9 7 -0.000001103 -0.000000897 -0.000000402 10 6 0.000006464 -0.000000073 -0.000001423 11 6 0.000001612 0.000003943 -0.000006376 12 6 0.000003252 -0.000002183 -0.000000868 13 6 0.000003035 0.000002163 -0.000000207 14 6 0.000000972 0.000000063 -0.000000884 15 6 0.000002593 0.000002743 0.000001606 16 6 -0.000004951 0.000004377 -0.000001806 17 6 -0.000000887 -0.000001735 0.000000632 18 6 0.000000933 0.000001524 -0.000002621 19 6 0.000000385 0.000003341 0.000000475 20 6 -0.000000008 -0.000000267 0.000002291 21 6 -0.000000981 0.000000349 -0.000000513 22 6 -0.000000558 -0.000000167 -0.000000008 23 6 0.000000356 -0.000001248 0.000000254 24 6 0.000000126 0.000000390 -0.000000166 25 6 -0.000000175 -0.000000734 -0.000000281 26 6 -0.000001484 -0.000003699 0.000004615 27 6 0.000001356 -0.000000197 -0.000001110 28 6 0.000001090 -0.000000250 0.000002354 29 6 -0.000000700 0.000000189 0.000000074 30 6 -0.000000779 0.000000210 -0.000000382 31 6 -0.000000040 -0.000000828 -0.000000743 32 1 -0.000001225 0.000000406 0.000000696 33 1 0.000000724 0.000000719 0.000001436 34 1 -0.000001560 0.000000127 0.000000216 35 1 0.000000604 -0.000003378 -0.000000981 36 1 -0.000000222 -0.000000679 -0.000001400 37 1 0.000000336 -0.000000257 -0.000000216 38 1 -0.000000678 0.000000194 -0.000000660 39 1 -0.000000405 0.000000387 0.000000430 40 1 0.000000224 0.000000559 0.000000355 41 1 -0.000000681 0.000001047 -0.000000605 42 1 0.000000008 0.000000060 0.000000832 43 1 0.000001328 -0.000000848 -0.000000118 44 1 -0.000001294 -0.000002413 -0.000000577 45 1 -0.000001798 0.000002342 -0.000000988 46 1 -0.000001208 0.000000015 -0.000000848 47 1 -0.000000025 -0.000001821 -0.000001045 48 1 0.000000171 -0.000000477 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010256 RMS 0.000002170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006421 RMS 0.000001234 Search for a local minimum. Step number 15 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -4.18D-09 DEPred=-4.55D-09 R= 9.19D-01 Trust test= 9.19D-01 RLast= 7.33D-04 DXMaxT set to 3.05D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00202 0.00237 0.00291 0.00484 0.00711 Eigenvalues --- 0.00952 0.01081 0.01137 0.01368 0.01546 Eigenvalues --- 0.01741 0.01834 0.02012 0.02019 0.02024 Eigenvalues --- 0.02085 0.02092 0.02100 0.02128 0.02130 Eigenvalues --- 0.02130 0.02161 0.02164 0.02168 0.02185 Eigenvalues --- 0.02202 0.02206 0.02223 0.02225 0.02230 Eigenvalues --- 0.02301 0.02389 0.02462 0.02625 0.03427 Eigenvalues --- 0.04430 0.04764 0.04845 0.05148 0.05495 Eigenvalues --- 0.05568 0.05590 0.05868 0.06231 0.06987 Eigenvalues --- 0.07400 0.07708 0.08250 0.09674 0.13167 Eigenvalues --- 0.15265 0.15844 0.15957 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16009 0.16058 0.16145 0.17191 0.17978 Eigenvalues --- 0.19136 0.19690 0.20544 0.22034 0.22230 Eigenvalues --- 0.22625 0.22977 0.23496 0.23627 0.23882 Eigenvalues --- 0.24048 0.24164 0.24672 0.24833 0.24857 Eigenvalues --- 0.25000 0.25077 0.25206 0.25361 0.25862 Eigenvalues --- 0.26529 0.27661 0.28644 0.29384 0.30130 Eigenvalues --- 0.31895 0.32734 0.34181 0.34228 0.34426 Eigenvalues --- 0.34573 0.34914 0.35004 0.35310 0.35336 Eigenvalues --- 0.35384 0.35396 0.35449 0.35537 0.35628 Eigenvalues --- 0.35757 0.35805 0.35938 0.36386 0.37184 Eigenvalues --- 0.38182 0.39969 0.40649 0.41231 0.41862 Eigenvalues --- 0.42499 0.44645 0.44781 0.44824 0.45889 Eigenvalues --- 0.46053 0.46086 0.46532 0.46726 0.47256 Eigenvalues --- 0.47595 0.48184 0.48986 0.49108 0.50803 Eigenvalues --- 0.51912 0.52442 0.53147 0.55475 0.57013 Eigenvalues --- 0.60896 0.63049 1.25529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.32306689D-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: 1.18534 -0.18534 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31654 -0.00001 -0.00000 -0.00002 -0.00002 3.31652 R2 3.26913 -0.00000 -0.00000 -0.00000 -0.00001 3.26913 R3 2.58101 -0.00000 0.00000 -0.00000 -0.00000 2.58100 R4 2.54679 -0.00000 -0.00000 -0.00000 -0.00000 2.54678 R5 2.66331 -0.00001 0.00000 -0.00001 -0.00001 2.66330 R6 1.84283 0.00000 0.00000 0.00000 0.00000 1.84283 R7 2.57171 -0.00000 -0.00000 -0.00001 -0.00002 2.57170 R8 2.55921 0.00001 0.00000 0.00001 0.00001 2.55923 R9 2.73528 0.00000 -0.00000 -0.00000 -0.00000 2.73528 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57882 -0.00000 -0.00000 -0.00000 -0.00000 2.57882 R12 2.49799 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.46452 0.00000 0.00000 0.00001 0.00001 2.46453 R14 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R18 2.94968 -0.00000 0.00000 0.00000 0.00001 2.94969 R19 2.06194 -0.00000 -0.00000 -0.00000 -0.00000 2.06194 R20 2.06027 -0.00000 0.00000 -0.00000 0.00000 2.06027 R21 2.97288 -0.00000 0.00000 -0.00001 -0.00000 2.97288 R22 2.88791 -0.00001 0.00000 -0.00002 -0.00001 2.88790 R23 2.91135 -0.00000 -0.00000 -0.00000 -0.00000 2.91135 R24 2.84913 -0.00000 -0.00000 -0.00000 -0.00000 2.84913 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06298 -0.00000 -0.00000 -0.00000 -0.00000 2.06298 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 -0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59527 -0.00000 -0.00000 -0.00000 -0.00000 2.59527 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78246 -0.00000 0.00000 0.00000 0.00000 2.78246 R32 2.70747 -0.00000 0.00000 -0.00000 -0.00000 2.70747 R33 2.65633 -0.00000 -0.00000 -0.00000 -0.00000 2.65633 R34 2.65555 -0.00000 -0.00000 -0.00000 -0.00000 2.65555 R35 2.62256 -0.00000 -0.00000 -0.00000 -0.00000 2.62256 R36 2.05030 -0.00000 0.00000 -0.00000 0.00000 2.05030 R37 2.65600 0.00000 -0.00000 0.00000 0.00000 2.65600 R38 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R39 2.65394 -0.00000 0.00000 -0.00000 -0.00000 2.65394 R40 2.62461 -0.00000 -0.00000 -0.00000 -0.00000 2.62461 R41 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R42 2.04752 -0.00000 0.00000 -0.00000 0.00000 2.04752 R43 2.64181 -0.00000 0.00000 0.00000 0.00000 2.64181 R44 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R46 2.04365 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 -0.00000 0.00000 0.00000 2.62609 R48 2.63540 -0.00000 -0.00000 -0.00000 -0.00000 2.63539 R49 2.04780 -0.00000 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Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000499 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-1.363168D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012941 7.924187 6.660083 2 9 0 -2.047315 10.794671 2.836773 3 9 0 2.376482 9.523726 -0.064676 4 8 0 1.080980 8.394910 4.428813 5 7 0 1.118407 11.148834 5.103260 6 7 0 2.119206 10.854177 5.977093 7 7 0 2.780029 12.462865 4.512644 8 7 0 -0.512626 7.355285 6.483327 9 7 0 3.789100 4.320320 12.032150 10 6 0 3.084821 11.670347 5.580956 11 6 0 1.538987 12.100855 4.236741 12 6 0 -0.117513 10.395697 5.122922 13 6 0 -0.068531 9.165803 4.163030 14 6 0 -1.364945 8.293901 4.347397 15 6 0 -1.342080 7.065358 3.418063 16 6 0 -1.496133 7.845190 5.780781 17 6 0 -2.219067 7.247762 8.040275 18 6 0 -0.892294 7.016344 7.771528 19 6 0 2.999980 4.781618 11.312397 20 6 0 0.106361 6.451614 8.694446 21 6 0 -0.134518 6.377827 10.077355 22 6 0 0.807397 5.830242 10.936964 23 6 0 2.025096 5.347146 10.427804 24 6 0 2.280253 5.425697 9.049008 25 6 0 1.329755 5.972074 8.196350 26 6 0 0.045822 9.656464 2.720256 27 6 0 1.172484 9.349199 1.951760 28 6 0 1.280153 9.835440 0.654484 29 6 0 0.300895 10.632024 0.073380 30 6 0 -0.827997 10.946996 0.829208 31 6 0 -0.932498 10.457593 2.123334 32 1 0 4.041344 11.700548 6.083942 33 1 0 0.914846 12.485381 3.442606 34 1 0 0.968366 8.011520 5.318372 35 1 0 -2.228222 8.916255 4.099692 36 1 0 -2.765740 7.040684 8.948132 37 1 0 -1.058251 6.769047 10.490671 38 1 0 0.613986 5.780542 12.002977 39 1 0 3.220883 5.056386 8.655165 40 1 0 1.525322 6.026765 7.132047 41 1 0 1.961754 8.743016 2.374995 42 1 0 0.426987 10.992504 -0.940743 43 1 0 -1.626443 11.563981 0.433209 44 1 0 -0.946046 11.052375 4.852975 45 1 0 -0.254996 10.056635 6.149944 46 1 0 -0.445167 6.473763 3.611275 47 1 0 -2.223287 6.440250 3.585292 48 1 0 -1.332449 7.379193 2.371501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877480 0.000000 3 F 8.765089 5.440927 0.000000 4 O 4.686185 4.252020 4.810821 0.000000 5 N 5.467182 3.909500 5.561591 2.835556 0.000000 6 N 5.948970 5.217762 6.191871 3.085948 1.360884 7 N 7.666133 5.375375 5.454655 4.409314 2.199202 8 N 2.570305 5.242328 7.478330 2.800255 4.353834 9 N 9.386944 12.670276 13.244022 9.041400 10.088147 10 C 7.237467 5.885250 6.081356 4.008902 2.089726 11 C 6.636052 4.065414 5.083816 3.739076 1.354284 12 C 4.105451 3.018243 5.821643 2.433377 1.447446 13 C 4.055420 2.885784 4.896907 1.409360 2.495048 14 C 2.863756 3.000244 5.914147 2.449363 3.858628 15 C 3.747007 3.839665 5.656920 2.942880 5.056546 16 C 1.755027 4.203620 7.209993 2.961675 4.267191 17 C 1.729947 6.299722 9.591106 5.024830 5.914656 18 C 2.560592 6.321521 8.853133 4.119223 5.314137 19 C 8.226480 11.552843 12.341561 8.007631 9.090387 20 C 4.004640 7.603473 9.555812 4.787683 5.998728 21 C 4.728032 8.694442 10.911581 6.119811 7.005280 22 C 6.105022 9.920082 11.710677 7.000600 7.900396 23 C 6.798432 10.192340 11.298647 6.794712 7.926691 24 C 6.321971 9.281464 9.993115 5.621448 7.047915 25 C 5.002986 7.961602 9.052868 4.486241 6.034129 26 C 5.280062 2.385437 3.633930 2.362677 3.009371 27 C 6.458850 3.638645 2.355013 2.656093 3.629540 28 C 7.625664 4.093232 1.347700 4.044794 4.641419 29 C 7.854842 3.629998 2.356999 4.958126 5.122022 30 C 6.921738 2.353774 3.618483 4.807754 4.700717 31 C 5.597185 1.365809 4.075395 3.691069 3.682932 32 H 8.022205 6.959633 6.731703 4.736079 3.132042 33 H 6.825259 3.464092 4.817553 4.210957 2.141393 34 H 4.202215 4.795685 5.766001 0.975185 3.148258 35 H 2.855799 2.270713 6.238131 3.366147 4.146262 36 H 2.465127 7.208138 10.669520 6.087316 6.837144 37 H 4.452927 8.704369 11.436826 6.630675 7.276302 38 H 6.804140 10.781619 12.757197 8.026267 8.756660 39 H 7.145991 9.722937 9.833909 5.795427 7.358964 40 H 4.941537 7.344797 8.046493 3.621191 5.524233 41 H 6.616649 4.527158 2.594899 2.261661 3.733983 42 H 8.889332 4.520059 2.593325 6.000612 6.085431 43 H 7.344688 2.558533 4.520391 5.773907 5.432855 44 H 4.162121 2.311769 6.128561 3.369105 2.081805 45 H 3.523328 3.838516 6.769799 2.740156 2.043204 46 H 4.241747 4.673005 5.547666 2.586175 5.150444 47 H 3.504278 4.421790 6.632342 3.930700 5.970085 48 H 4.638211 3.520369 4.928504 3.329993 5.261121 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407386 6.388469 0.000000 9 N 9.063308 11.129341 7.648875 0.000000 10 C 1.324942 1.364651 5.689962 9.804938 0.000000 11 C 2.218036 1.321877 5.637082 11.241357 2.093288 12 C 2.437769 3.611284 3.354240 9.995462 3.476992 13 C 3.305695 4.371172 2.976403 10.014144 4.269296 14 C 4.620630 5.881188 2.483877 10.070201 5.720356 15 C 5.734482 6.879169 3.188714 10.395515 6.743996 16 C 4.707782 6.420019 1.304172 8.912800 5.971339 17 C 6.006959 8.039430 2.312486 7.784796 7.330671 18 C 5.197893 7.332862 1.385096 6.880181 6.501984 19 C 8.131248 10.260924 6.502467 1.163422 8.961651 20 C 5.551407 7.795583 2.467552 5.407887 6.767587 21 C 6.475271 8.745758 3.743718 4.842452 7.654575 22 C 7.180605 9.442185 4.889080 3.517080 8.245018 23 C 7.081319 9.283991 5.102112 2.596152 8.037277 24 C 6.239470 8.387497 4.255138 3.521024 7.188210 25 C 5.420633 7.602851 2.870904 4.846651 6.510826 26 C 4.042329 4.308646 4.446121 11.366527 4.634096 27 C 4.400516 4.340189 5.229759 11.565057 4.713366 28 C 5.483794 4.902896 6.583360 12.890408 5.558222 29 C 6.181377 5.404179 7.244740 13.964861 6.257935 30 C 5.932565 5.374329 6.705886 13.810732 6.197781 31 C 4.931697 4.848998 5.367509 12.575541 5.437350 32 H 2.102945 2.154303 6.307096 9.482223 1.081130 33 H 3.245756 2.150441 6.132010 12.194663 3.153666 34 H 3.136725 4.872966 1.995269 8.164331 4.235015 35 H 5.116669 6.150736 3.325901 10.966070 6.165031 36 H 6.872590 8.934716 3.354215 7.738053 8.185397 37 H 6.867088 9.104326 4.086586 5.645284 8.080414 38 H 8.019896 10.268898 5.849411 3.494917 9.057438 39 H 6.480751 8.497691 4.892944 3.502669 7.294776 40 H 4.999052 7.061087 2.517743 5.661064 6.057057 41 H 4.178145 4.367654 4.992669 10.777758 4.484276 42 H 7.123144 6.118676 8.320400 14.970564 7.075034 43 H 6.728175 6.071801 7.453699 14.708302 6.979012 44 H 3.270885 3.998617 4.063788 10.921662 4.142431 45 H 2.510534 4.205005 2.734010 9.157530 3.752625 46 H 5.600100 6.861756 3.005048 9.668375 6.583688 47 H 6.637824 7.884481 3.487443 10.582641 7.714441 48 H 6.081918 6.880457 4.192826 11.354079 6.944558 11 12 13 14 15 11 C 0.000000 12 C 2.537099 0.000000 13 C 3.347249 1.560908 0.000000 14 C 4.789359 2.564191 1.573179 0.000000 15 C 5.858926 3.936657 2.566860 1.540618 0.000000 16 C 5.450385 2.972954 2.529661 1.507694 2.492852 17 C 7.220966 4.778804 4.830809 3.932083 4.708208 18 C 6.652676 4.362961 4.280190 3.685135 4.376914 19 C 10.284484 8.918870 8.930302 8.938675 9.294593 20 C 7.337402 5.325570 5.284993 4.945260 5.505895 21 C 8.346642 6.378869 6.538839 6.165850 6.802726 22 C 9.205911 7.449961 7.601277 7.362817 7.917048 23 C 9.174864 7.630230 7.629732 7.559569 7.964082 24 C 8.262270 6.772321 6.586195 6.604484 6.893281 25 C 7.299605 5.577543 5.331302 5.240871 5.582652 26 C 3.241037 2.519117 1.528208 2.548417 3.021098 27 C 3.595424 3.579877 2.542334 3.645720 3.699865 28 C 4.246371 4.715326 3.818017 4.796925 4.710289 29 C 4.585184 5.072356 4.360219 5.148695 5.158234 30 C 4.306424 4.386878 3.855360 4.439018 4.693992 31 C 3.643493 3.108949 2.564277 3.132895 3.653948 32 H 3.135951 4.463439 5.196721 6.621842 7.587697 33 H 1.080770 2.873326 3.536331 4.856398 5.871198 34 H 4.268278 2.627097 1.934514 2.543004 3.137603 35 H 4.934808 2.773237 2.174983 1.092672 2.162334 36 H 8.144520 5.735978 5.889675 4.969863 5.710436 37 H 8.618901 6.546014 6.838350 6.337117 7.084500 38 H 10.055665 8.316844 8.566831 8.297050 8.898185 39 H 8.483854 7.220102 6.920031 7.075887 7.230756 40 H 6.728860 5.081640 4.605323 4.609536 4.805658 41 H 3.862631 3.821755 2.738225 3.893456 3.849395 42 H 5.410299 6.117246 5.443424 6.201444 6.127908 43 H 4.977453 5.063118 4.699990 5.107120 5.406276 44 H 2.766666 1.091129 2.192079 2.835536 4.255834 45 H 3.325290 1.090247 2.185448 2.754704 4.194362 46 H 5.999353 4.215923 2.773692 2.168125 1.091681 47 H 6.827997 4.737526 3.522129 2.180270 1.093276 48 H 5.832526 4.259776 2.828257 2.177593 1.092647 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239348 1.373355 0.000000 19 C 7.758819 6.635292 5.716778 0.000000 20 C 3.605480 2.543503 1.472416 4.244477 0.000000 21 C 4.740010 3.041681 2.509734 3.728041 1.405669 22 C 5.996039 4.422630 3.783619 2.459265 2.430317 23 C 6.343035 5.227385 4.284062 1.432733 2.811747 24 C 5.549445 4.957958 3.771892 2.460848 2.429820 25 C 4.162833 3.774371 2.491682 3.730494 1.405259 26 C 3.876229 6.263719 5.776300 10.310968 6.779799 27 C 4.903566 7.279331 6.601153 10.574689 7.415958 28 C 6.160176 8.572661 7.957332 11.920151 8.801650 29 C 6.600771 9.015257 8.588267 12.954837 9.583134 30 C 5.880959 8.223070 7.978093 12.750001 9.107329 31 C 4.529818 6.853355 6.614069 11.494344 7.765733 32 H 6.754209 7.927628 7.009315 8.734572 7.060463 33 H 5.728110 7.641506 7.205254 11.208449 8.040013 34 H 2.513014 4.260494 3.235800 7.105494 3.817621 35 H 2.123487 4.279270 4.344738 9.821020 5.712837 36 H 3.505887 1.079785 2.212416 6.628473 2.942842 37 H 4.851070 2.753380 2.735404 4.592858 2.164141 38 H 6.887024 5.087429 4.658459 2.677259 3.413854 39 H 6.187871 5.896886 4.641172 2.680518 3.412983 40 H 3.776477 4.041801 2.689437 4.604381 2.152913 41 H 4.935833 7.197947 6.344254 9.830958 6.973412 42 H 7.666998 10.083818 9.667162 13.976224 10.656423 43 H 6.514822 8.766322 8.664346 13.629415 9.868482 44 H 3.383704 5.123918 4.981002 9.829427 6.085348 45 H 2.562653 3.914166 3.504148 8.066696 4.427330 46 H 2.773463 4.833408 4.219245 8.604631 5.113052 47 H 2.706064 4.527579 4.430350 9.473211 5.615233 48 H 3.444871 5.739195 5.430073 10.269224 6.550589 21 22 23 24 25 21 C 0.000000 22 C 1.387797 0.000000 23 C 2.418481 1.405496 0.000000 24 C 2.791983 2.428444 1.404405 0.000000 25 C 2.418039 2.793554 2.419384 1.388884 0.000000 26 C 8.056605 9.095838 9.049533 7.933800 6.723899 27 C 8.750005 9.656616 9.412050 8.184861 7.101029 28 C 10.136413 11.045112 10.780422 9.534886 8.473948 29 C 10.879673 11.888276 11.752314 10.563408 9.421058 30 C 10.338590 11.446502 11.473077 10.378394 9.147706 31 C 8.974838 10.105429 10.189615 9.143670 7.881573 32 H 7.855987 8.274704 7.956136 7.160084 6.680598 33 H 9.078726 10.023363 10.048882 9.117851 8.074243 34 H 5.151041 6.029300 5.858486 4.724952 3.545800 35 H 6.823465 8.092389 8.418685 7.550237 6.173331 36 H 2.939022 4.264731 5.292410 5.299095 4.298858 37 H 1.084972 2.135691 3.395995 3.876673 3.406119 38 H 2.150588 1.084555 2.158757 3.410028 3.878069 39 H 3.876538 3.410334 2.157938 1.084568 2.150665 40 H 3.398992 3.877039 3.402009 2.146146 1.083502 41 H 8.325553 9.117243 8.739775 7.459792 6.478095 42 H 11.958638 12.956604 12.793275 11.585295 10.464520 43 H 11.051316 12.211806 12.323745 11.277091 10.013735 44 H 7.057203 8.207323 8.512111 7.724972 6.493603 45 H 5.382629 6.473533 6.758564 6.023092 4.835582 46 H 6.474249 7.459810 7.337339 6.172139 4.942161 47 H 6.820098 7.975227 8.127952 7.152858 5.839962 48 H 7.862440 8.963557 8.961381 7.839443 6.557148 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389585 0.000000 29 C 2.832443 2.435902 1.389667 0.000000 30 C 2.450529 2.795533 2.389641 1.394590 0.000000 31 C 1.398297 2.385146 2.727713 2.398749 1.387514 32 H 5.608642 5.552849 6.370386 7.159578 7.203510 33 H 3.046271 3.482045 3.863840 3.894041 3.497711 34 H 3.210473 3.628378 5.017544 5.901059 5.656548 35 H 2.760802 4.045473 5.002305 5.054847 4.096413 36 H 7.316667 8.353925 9.641810 10.053019 9.215804 37 H 8.362745 9.194909 10.565106 11.193293 10.528634 38 H 10.075440 10.680552 12.069559 12.882165 12.394542 39 H 8.152599 8.219478 9.519279 10.642420 10.598977 40 H 5.901486 6.164287 7.518307 8.516597 8.335020 41 H 2.150439 1.081450 2.148983 3.409433 3.876816 42 H 3.915763 3.409222 2.147426 1.083647 2.170204 43 H 3.415505 3.878820 3.388970 2.170864 1.083974 44 H 2.735116 3.975679 4.905529 4.957428 4.026877 45 H 3.466034 4.490313 5.710139 6.129007 5.425063 46 H 3.341342 3.693090 4.797938 5.510394 5.281692 47 H 4.030034 4.760427 5.691313 6.022955 5.463844 48 H 2.684627 3.214311 3.975800 4.304658 3.919484 31 32 33 34 35 31 C 0.000000 32 H 6.478461 0.000000 33 H 3.043860 4.167446 0.000000 34 H 4.450262 4.861916 4.851474 0.000000 35 H 2.821456 7.141218 4.800969 3.538630 0.000000 36 H 7.849453 8.732371 8.573345 5.297284 5.226286 37 H 9.145136 8.351337 9.286808 5.692415 6.842803 38 H 11.039645 9.045895 10.877744 7.055975 8.965086 39 H 9.438667 7.171417 9.363682 4.994080 8.083543 40 H 7.124628 6.294498 7.463135 2.745700 5.624360 41 H 3.373396 5.179573 4.030026 3.191454 4.534368 42 H 3.394539 7.931652 4.656226 6.953839 6.063574 43 H 2.135925 8.004576 4.045194 6.574027 4.562421 44 H 2.793724 5.177786 2.739629 3.623308 2.602772 45 H 4.102849 4.600581 3.820604 2.524009 3.065555 46 H 4.280463 7.318616 6.165844 2.697583 3.063267 47 H 4.465703 8.553338 6.812624 3.957158 2.528880 48 H 3.114176 7.831601 5.680735 3.791785 2.480244 36 37 38 39 40 36 H 0.000000 37 H 2.317052 0.000000 38 H 4.726794 2.461826 0.000000 39 H 6.313708 4.961177 4.304434 0.000000 40 H 4.768585 4.301881 4.961563 2.477186 0.000000 41 H 8.273648 8.881508 10.163206 7.390344 5.495274 42 H 11.117564 12.276838 13.954906 11.624319 9.541219 43 H 9.708868 11.156467 13.127346 11.551879 9.244934 44 H 6.014587 7.081179 9.019337 8.232364 6.046369 45 H 4.819715 5.504122 7.300554 6.584858 4.513747 46 H 5.847093 6.912970 8.486638 6.394506 4.059369 47 H 5.423544 7.010683 8.907455 7.566880 5.177114 48 H 6.739509 8.146679 9.955382 8.100166 5.714781 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960195 2.535923 0.000000 44 H 4.464171 5.954492 4.501001 0.000000 45 H 4.570538 7.184622 6.069103 1.775155 0.000000 46 H 3.531454 6.473063 6.116031 4.770365 4.395222 47 H 4.927689 6.944924 6.045202 4.950764 4.850758 48 H 3.565361 5.207935 4.621240 4.449639 4.754602 46 47 48 46 H 0.000000 47 H 1.778625 0.000000 48 H 1.773164 1.774400 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319778 0.0727048 0.0650473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2305174779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1718783135 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000052 0.000043 -0.000045 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002407 -0.000000187 -0.000002027 2 9 0.000000474 0.000000112 -0.000000440 3 9 0.000000815 0.000000544 0.000000290 4 8 -0.000001545 0.000002040 0.000002493 5 7 -0.000001535 0.000000943 0.000001733 6 7 -0.000000372 -0.000002950 -0.000002191 7 7 -0.000000716 -0.000002404 -0.000002603 8 7 -0.000001308 -0.000000165 0.000002009 9 7 -0.000000356 0.000000568 0.000000355 10 6 -0.000000181 0.000003556 0.000003251 11 6 0.000000033 0.000003183 0.000000232 12 6 0.000002179 -0.000003516 0.000000360 13 6 0.000002629 0.000001118 0.000000049 14 6 -0.000000373 0.000000363 -0.000000822 15 6 0.000000847 0.000001555 0.000000484 16 6 -0.000001481 -0.000000005 -0.000001073 17 6 -0.000001111 -0.000001148 0.000001443 18 6 0.000002154 -0.000000738 -0.000002177 19 6 -0.000000604 0.000000396 -0.000000565 20 6 -0.000000496 -0.000000153 0.000000924 21 6 -0.000001369 0.000000541 -0.000000361 22 6 0.000000020 -0.000000261 0.000000138 23 6 0.000000298 -0.000000020 0.000001015 24 6 0.000000613 0.000000209 0.000000037 25 6 -0.000000245 -0.000000291 -0.000000690 26 6 -0.000001059 -0.000001378 0.000002105 27 6 0.000000897 0.000000519 -0.000000982 28 6 0.000000058 -0.000000306 0.000001748 29 6 0.000000779 0.000000463 -0.000000618 30 6 -0.000000528 -0.000000014 -0.000000110 31 6 -0.000000135 -0.000000268 -0.000000328 32 1 -0.000001128 0.000000337 0.000000401 33 1 0.000000399 0.000000183 0.000000610 34 1 0.000000037 0.000000167 -0.000001983 35 1 0.000000848 -0.000001944 -0.000000198 36 1 0.000000041 -0.000000365 -0.000000816 37 1 0.000000226 -0.000000299 -0.000000362 38 1 -0.000000499 0.000000128 -0.000000428 39 1 -0.000000322 0.000000487 0.000000428 40 1 0.000000241 0.000000366 0.000000518 41 1 -0.000000337 0.000000724 -0.000000194 42 1 -0.000000169 -0.000000093 0.000000646 43 1 0.000000922 -0.000000691 -0.000000191 44 1 -0.000000777 -0.000001110 -0.000000486 45 1 -0.000001191 0.000001258 -0.000000705 46 1 -0.000000338 0.000000048 -0.000000340 47 1 0.000000842 -0.000000817 -0.000000711 48 1 0.000000417 -0.000000685 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003556 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002584 RMS 0.000000597 Search for a local minimum. Step number 16 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.68D-09 DEPred=-1.36D-09 R= 1.23D+00 Trust test= 1.23D+00 RLast= 4.23D-04 DXMaxT set to 3.05D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00196 0.00242 0.00297 0.00398 0.00718 Eigenvalues --- 0.00940 0.01044 0.01089 0.01303 0.01547 Eigenvalues --- 0.01741 0.01834 0.01998 0.02019 0.02023 Eigenvalues --- 0.02085 0.02092 0.02108 0.02129 0.02130 Eigenvalues --- 0.02133 0.02160 0.02167 0.02171 0.02187 Eigenvalues --- 0.02197 0.02208 0.02223 0.02227 0.02247 Eigenvalues --- 0.02297 0.02416 0.02463 0.03384 0.03821 Eigenvalues --- 0.04427 0.04777 0.04960 0.05165 0.05478 Eigenvalues --- 0.05551 0.05586 0.05877 0.06236 0.07041 Eigenvalues --- 0.07537 0.07737 0.08289 0.09674 0.13030 Eigenvalues --- 0.15325 0.15831 0.15975 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16015 0.16061 0.16133 0.17145 0.18100 Eigenvalues --- 0.19145 0.19680 0.21178 0.22047 0.22322 Eigenvalues --- 0.22620 0.22975 0.23453 0.23723 0.23810 Eigenvalues --- 0.24035 0.24188 0.24712 0.24833 0.24879 Eigenvalues --- 0.25007 0.25096 0.25208 0.25400 0.25871 Eigenvalues --- 0.26626 0.27862 0.28739 0.29195 0.29860 Eigenvalues --- 0.32090 0.32310 0.34120 0.34287 0.34433 Eigenvalues --- 0.34546 0.34863 0.35010 0.35311 0.35340 Eigenvalues --- 0.35385 0.35397 0.35446 0.35529 0.35598 Eigenvalues --- 0.35758 0.35814 0.35935 0.36120 0.37246 Eigenvalues --- 0.38795 0.39969 0.40665 0.41178 0.41861 Eigenvalues --- 0.42510 0.44583 0.44753 0.44817 0.45423 Eigenvalues --- 0.45992 0.46086 0.46398 0.46582 0.47222 Eigenvalues --- 0.47563 0.47930 0.48497 0.49112 0.51120 Eigenvalues --- 0.51940 0.52485 0.54528 0.55576 0.56643 Eigenvalues --- 0.60902 0.63417 1.25520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.30860055D-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= 1.95991147D-03 Quartic linear search produced a step of 0.12949. Iteration 1 RMS(Cart)= 0.00012873 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 3.31652 -0.00000 -0.00000 -0.00002 -0.00002 3.31650 R2 3.26913 0.00000 -0.00000 -0.00000 -0.00000 3.26912 R3 2.58100 -0.00000 -0.00000 -0.00000 -0.00000 2.58100 R4 2.54678 0.00000 -0.00000 -0.00000 -0.00000 2.54678 R5 2.66330 -0.00000 -0.00000 -0.00001 -0.00001 2.66330 R6 1.84283 -0.00000 0.00000 -0.00000 0.00000 1.84283 R7 2.57170 -0.00000 -0.00000 -0.00001 -0.00001 2.57169 R8 2.55923 0.00000 0.00000 0.00001 0.00001 2.55924 R9 2.73528 0.00000 -0.00000 -0.00000 -0.00000 2.73528 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57882 0.00000 -0.00000 -0.00000 -0.00000 2.57881 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.46453 0.00000 0.00000 0.00001 0.00001 2.46453 R14 2.61745 -0.00000 -0.00000 -0.00000 -0.00000 2.61745 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.04304 -0.00000 -0.00000 -0.00000 -0.00000 2.04304 R17 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R18 2.94969 -0.00000 0.00000 -0.00000 -0.00000 2.94968 R19 2.06194 -0.00000 -0.00000 -0.00000 -0.00000 2.06193 R20 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R21 2.97288 -0.00000 -0.00000 0.00000 0.00000 2.97288 R22 2.88790 -0.00000 -0.00000 -0.00001 -0.00001 2.88788 R23 2.91135 -0.00000 -0.00000 -0.00000 -0.00000 2.91134 R24 2.84913 -0.00000 -0.00000 -0.00000 -0.00000 2.84912 R25 2.06485 -0.00000 -0.00000 -0.00000 -0.00000 2.06485 R26 2.06298 -0.00000 -0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 -0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 0.00000 2.06480 R29 2.59527 0.00000 -0.00000 0.00000 -0.00000 2.59527 R30 2.04050 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78246 -0.00000 0.00000 -0.00000 -0.00000 2.78246 R32 2.70747 -0.00000 -0.00000 -0.00000 -0.00000 2.70747 R33 2.65633 -0.00000 -0.00000 -0.00000 -0.00000 2.65633 R34 2.65555 -0.00000 -0.00000 -0.00000 -0.00000 2.65555 R35 2.62256 0.00000 -0.00000 0.00000 0.00000 2.62256 R36 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05030 R37 2.65600 0.00000 0.00000 0.00000 0.00000 2.65600 R38 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R39 2.65394 0.00000 -0.00000 0.00000 0.00000 2.65394 R40 2.62461 -0.00000 -0.00000 -0.00000 -0.00000 2.62461 R41 2.04954 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R42 2.04752 -0.00000 0.00000 -0.00000 0.00000 2.04752 R43 2.64181 -0.00000 0.00000 0.00000 0.00000 2.64181 R44 2.64240 0.00000 -0.00000 -0.00000 -0.00000 2.64240 R45 2.62594 -0.00000 -0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 -0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62609 R48 2.63539 -0.00000 -0.00000 -0.00000 -0.00000 2.63539 R49 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R50 2.62202 -0.00000 -0.00000 -0.00000 -0.00000 2.62202 R51 2.04841 -0.00000 -0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86804 0.00000 -0.00000 0.00000 0.00000 1.86804 A3 1.91205 -0.00000 -0.00000 0.00000 0.00000 1.91205 A4 2.10198 -0.00000 0.00000 -0.00000 0.00000 2.10198 A5 2.26482 0.00000 -0.00000 -0.00000 -0.00000 2.26481 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78651 0.00000 0.00000 0.00000 0.00001 1.78651 A8 1.96732 0.00000 -0.00000 -0.00000 -0.00000 1.96732 A9 2.01421 -0.00000 -0.00000 -0.00000 -0.00001 2.01420 A10 2.12105 -0.00000 0.00000 -0.00000 0.00000 2.12105 A11 2.14790 0.00000 0.00000 0.00000 0.00001 2.14790 A12 1.92894 -0.00000 -0.00000 -0.00000 -0.00001 1.92893 A13 2.14231 0.00000 0.00000 0.00000 0.00000 2.14232 A14 2.21194 -0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95501 -0.00000 0.00000 0.00000 0.00000 1.95501 A16 1.90907 0.00000 0.00000 0.00000 0.00001 1.90908 A17 1.85697 0.00000 0.00000 0.00000 0.00001 1.85698 A18 1.92399 -0.00000 -0.00000 -0.00001 -0.00001 1.92397 A19 1.91581 0.00000 0.00000 0.00001 0.00001 1.91582 A20 1.90125 -0.00000 -0.00000 -0.00001 -0.00001 1.90124 A21 1.91836 -0.00000 0.00000 0.00000 0.00000 1.91836 A22 1.92504 0.00000 -0.00000 0.00000 -0.00000 1.92504 A23 1.86777 0.00000 -0.00000 0.00000 0.00000 1.86777 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91641 A25 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A26 1.92864 -0.00000 0.00000 -0.00001 -0.00001 1.92863 A27 1.93803 0.00000 -0.00000 0.00000 0.00000 1.93803 A28 1.92631 0.00000 -0.00000 -0.00000 -0.00000 1.92631 A29 1.88476 0.00000 0.00000 0.00001 0.00001 1.88476 A30 1.91501 -0.00000 0.00000 0.00001 0.00001 1.91502 A31 1.90622 -0.00000 -0.00000 -0.00001 -0.00001 1.90621 A32 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A33 1.91513 0.00000 0.00000 0.00001 0.00001 1.91514 A34 1.93021 0.00000 0.00000 0.00000 0.00000 1.93021 A35 1.92716 0.00000 -0.00000 -0.00000 -0.00000 1.92716 A36 1.90212 -0.00000 -0.00000 -0.00000 -0.00000 1.90212 A37 1.89434 -0.00000 0.00000 -0.00000 -0.00000 1.89434 A38 1.89425 -0.00000 -0.00000 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2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A58 2.09973 -0.00000 -0.00000 -0.00000 -0.00000 2.09973 A59 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A60 2.09484 -0.00000 -0.00000 -0.00000 -0.00000 2.09484 A61 2.08867 0.00000 -0.00000 -0.00000 -0.00000 2.08867 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A64 2.08069 0.00000 -0.00000 -0.00000 -0.00000 2.08068 A65 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A66 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A67 2.13486 0.00000 -0.00000 -0.00000 -0.00000 2.13486 A68 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 A69 2.09293 0.00000 -0.00000 0.00000 0.00000 2.09293 A70 2.09006 -0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10012 A72 2.07176 -0.00000 -0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 -0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13692 0.00000 0.00000 0.00000 0.00000 2.13692 A75 2.06377 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.13228 D82 0.00289 0.00000 0.00000 0.00001 0.00001 0.00289 D83 0.00876 0.00000 -0.00000 0.00000 0.00000 0.00876 D84 -3.13925 0.00000 0.00000 0.00001 0.00001 -3.13925 D85 0.00639 -0.00000 0.00000 0.00000 0.00000 0.00639 D86 3.13810 -0.00000 -0.00000 -0.00000 -0.00000 3.13810 D87 -3.11447 0.00000 0.00000 0.00001 0.00001 -3.11446 D88 0.01723 0.00000 0.00000 0.00000 0.00000 0.01724 D89 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D90 0.00243 0.00000 -0.00000 0.00000 0.00000 0.00244 D91 0.00944 0.00000 0.00000 0.00000 0.00001 0.00945 D92 -3.12934 0.00000 0.00000 0.00001 0.00001 -3.12934 D93 3.13887 -0.00000 -0.00000 -0.00000 -0.00000 3.13887 D94 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D97 -0.00014 0.00000 -0.00000 0.00000 0.00000 -0.00014 D98 -3.13526 -0.00000 -0.00000 -0.00000 -0.00000 -3.13527 D99 3.13953 -0.00000 -0.00000 -0.00000 -0.00000 3.13953 D100 0.00441 -0.00000 -0.00000 -0.00001 -0.00001 0.00440 D101 -3.10851 -0.00000 0.00000 -0.00000 -0.00000 -3.10852 D102 0.02070 -0.00000 0.00000 -0.00000 -0.00000 0.02070 D103 -0.00112 -0.00000 0.00000 -0.00000 0.00000 -0.00112 D104 3.12810 -0.00000 0.00000 0.00000 0.00000 3.12810 D105 -0.02577 0.00000 0.00000 0.00001 0.00001 -0.02576 D106 3.10600 0.00000 -0.00000 0.00001 0.00001 3.10601 D107 -3.13253 0.00000 0.00000 0.00001 0.00001 -3.13252 D108 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00075 D109 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D110 0.00230 -0.00000 -0.00000 -0.00000 -0.00001 0.00229 D111 0.01290 -0.00000 -0.00000 -0.00001 -0.00001 0.01290 D112 -3.12685 -0.00000 -0.00000 -0.00001 -0.00001 -3.12685 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00163 D115 -0.00153 0.00000 0.00000 0.00000 0.00001 -0.00152 D116 3.13812 0.00000 -0.00000 0.00000 0.00000 3.13812 D117 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00036 D118 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14122 D119 -3.13996 -0.00000 0.00000 0.00000 0.00000 -3.13996 D120 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D121 3.13345 -0.00000 -0.00000 -0.00001 -0.00001 3.13344 D122 0.00151 -0.00000 -0.00000 -0.00000 -0.00000 0.00150 D123 -0.00813 -0.00000 -0.00000 -0.00001 -0.00001 -0.00814 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000799 0.000006 NO RMS Displacement 0.000129 0.000004 NO Predicted change in Energy=-6.849518D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012851 7.924340 6.660120 2 9 0 -2.047347 10.794597 2.836751 3 9 0 2.376515 9.523801 -0.064662 4 8 0 1.081034 8.394993 4.428834 5 7 0 1.118343 11.148924 5.103250 6 7 0 2.119168 10.854267 5.977044 7 7 0 2.779931 12.462984 4.512606 8 7 0 -0.512590 7.355239 6.483327 9 7 0 3.789005 4.320097 12.032149 10 6 0 3.084750 11.670487 5.580924 11 6 0 1.538885 12.100971 4.236734 12 6 0 -0.117547 10.395739 5.122904 13 6 0 -0.068504 9.165834 4.163032 14 6 0 -1.364883 8.293877 4.347396 15 6 0 -1.341951 7.065320 3.418086 16 6 0 -1.496079 7.845200 5.780788 17 6 0 -2.219006 7.247892 8.040316 18 6 0 -0.892257 7.016367 7.771545 19 6 0 2.999901 4.781428 11.312399 20 6 0 0.106371 6.451587 8.694461 21 6 0 -0.134452 6.377942 10.077385 22 6 0 0.807435 5.830305 10.936992 23 6 0 2.025048 5.347013 10.427811 24 6 0 2.280151 5.425426 9.048997 25 6 0 1.329681 5.971856 8.196342 26 6 0 0.045836 9.656475 2.720257 27 6 0 1.172515 9.349249 1.951770 28 6 0 1.280166 9.835472 0.654488 29 6 0 0.300871 10.631996 0.073364 30 6 0 -0.828039 10.946930 0.829181 31 6 0 -0.932518 10.457548 2.123316 32 1 0 4.041282 11.700695 6.083891 33 1 0 0.914722 12.485498 3.442618 34 1 0 0.968414 8.011579 5.318382 35 1 0 -2.228187 8.916179 4.099657 36 1 0 -2.765677 7.040873 8.948186 37 1 0 -1.058113 6.769319 10.490713 38 1 0 0.614069 5.780716 12.003018 39 1 0 3.220714 5.055963 8.655139 40 1 0 1.525203 6.026446 7.132026 41 1 0 1.961811 8.743109 2.375016 42 1 0 0.426948 10.992463 -0.940765 43 1 0 -1.626510 11.563870 0.433167 44 1 0 -0.946103 11.052373 4.852927 45 1 0 -0.255044 10.056696 6.149930 46 1 0 -0.445027 6.473755 3.611325 47 1 0 -2.223141 6.440182 3.585302 48 1 0 -1.332309 7.379138 2.371519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877368 0.000000 3 F 8.765057 5.440925 0.000000 4 O 4.686154 4.252011 4.810819 0.000000 5 N 5.467042 3.909497 5.561595 2.835554 0.000000 6 N 5.948838 5.217743 6.191815 3.085887 1.360877 7 N 7.665991 5.375372 5.454624 4.409288 2.199201 8 N 2.570299 5.242345 7.478351 2.800297 4.353918 9 N 9.386933 12.670339 13.244111 9.041475 10.088357 10 C 7.237335 5.885244 6.081323 4.008871 2.089726 11 C 6.635913 4.065419 5.083841 3.739091 1.354289 12 C 4.105318 3.018231 5.821637 2.433375 1.447445 13 C 4.055359 2.885777 4.896902 1.409356 2.495048 14 C 2.863747 3.000234 5.914138 2.449361 3.858630 15 C 3.747079 3.839666 5.656911 2.942872 5.056545 16 C 1.755017 4.203592 7.209990 2.961682 4.267183 17 C 1.729946 6.299656 9.591101 5.024829 5.914584 18 C 2.560586 6.321507 8.853147 4.119248 5.314164 19 C 8.226469 11.552902 12.341646 8.007707 9.090589 20 C 4.004634 7.603486 9.555850 4.787731 5.998821 21 C 4.728026 8.694412 10.911576 6.119807 7.005268 22 C 6.105015 9.920075 11.710692 7.000615 7.900438 23 C 6.798421 10.192387 11.298720 6.794782 7.926868 24 C 6.321959 9.281554 9.993234 5.621576 7.048202 25 C 5.002975 7.961681 9.052975 4.486372 6.034394 26 C 5.279998 2.385436 3.633929 2.362670 3.009375 27 C 6.458809 3.638644 2.355012 2.656091 3.629545 28 C 7.625617 4.093231 1.347700 4.044790 4.641426 29 C 7.854776 3.629996 2.356999 4.958121 5.122035 30 C 6.921654 2.353774 3.618482 4.807748 4.700731 31 C 5.597099 1.365809 4.075393 3.691062 3.682939 32 H 8.022075 6.959622 6.731643 4.736027 3.132041 33 H 6.825123 3.464113 4.817624 4.210999 2.141399 34 H 4.202183 4.795675 5.765997 0.975185 3.148285 35 H 2.855769 2.270702 6.238111 3.366146 4.146278 36 H 2.465128 7.208057 10.669512 6.087312 6.837048 37 H 4.452922 8.704285 11.436773 6.630621 7.276170 38 H 6.804133 10.781586 12.757186 8.026254 8.756640 39 H 7.145979 9.723066 9.834082 5.795602 7.359351 40 H 4.941521 7.344914 8.046647 3.621401 5.524604 41 H 6.616628 4.527157 2.594896 2.261664 3.733986 42 H 8.889266 4.520057 2.593325 6.000606 6.085444 43 H 7.344594 2.558535 4.520389 5.773901 5.432870 44 H 4.161969 2.311742 6.128540 3.369096 2.081808 45 H 3.523171 3.838490 6.769803 2.740170 2.043207 46 H 4.241823 4.673015 5.547680 2.586182 5.150453 47 H 3.504407 4.421782 6.632327 3.930700 5.970086 48 H 4.638271 3.520380 4.928482 3.329975 5.261116 6 7 8 9 10 6 N 0.000000 7 N 2.273578 0.000000 8 N 4.407455 6.388543 0.000000 9 N 9.063555 11.129616 7.648871 0.000000 10 C 1.324944 1.364650 5.690039 9.805228 0.000000 11 C 2.218035 1.321875 5.637171 11.241598 2.093290 12 C 2.437764 3.611280 3.354318 9.995611 3.476991 13 C 3.305654 4.371153 2.976447 10.014217 4.269276 14 C 4.620601 5.881176 2.483877 10.070200 5.720343 15 C 5.734433 6.879147 3.188667 10.395433 6.743968 16 C 4.707760 6.420005 1.304176 8.912799 5.971328 17 C 6.006894 8.039358 2.312487 7.784787 7.330606 18 C 5.197921 7.332890 1.385094 6.880177 6.502018 19 C 8.131487 10.261183 6.502464 1.163422 8.961928 20 C 5.551513 7.795686 2.467552 5.407883 6.767701 21 C 6.475267 8.745749 3.743709 4.842452 7.654571 22 C 7.180663 9.442241 4.889072 3.517081 8.245081 23 C 7.081527 9.284209 5.102110 2.596151 8.037512 24 C 6.239802 8.387839 4.255143 3.521021 7.188581 25 C 5.420932 7.603149 2.870911 4.846648 6.511150 26 C 4.042286 4.308629 4.446147 11.366599 4.634076 27 C 4.400461 4.340163 5.229786 11.565138 4.713337 28 C 5.483746 4.902876 6.583380 12.890493 5.558199 29 C 6.181347 5.404177 7.244755 13.964945 6.257928 30 C 5.932546 5.374336 6.705901 13.810810 6.197783 31 C 4.931672 4.848996 5.367528 12.575613 5.437345 32 H 2.102946 2.154304 6.307161 9.482544 1.081130 33 H 3.245754 2.150439 6.132103 12.194889 3.153667 34 H 3.136709 4.872974 1.995307 8.164400 4.235022 35 H 5.116665 6.150740 3.325912 10.966084 6.165036 36 H 6.872508 8.934619 3.354215 7.738043 8.185309 37 H 6.866958 9.104184 4.086568 5.645287 8.080272 38 H 8.019888 10.268881 5.849399 3.494921 9.057426 39 H 6.481197 8.498166 4.892953 3.502663 7.295286 40 H 4.999463 7.061496 2.517757 5.661063 6.057500 41 H 4.178080 4.367618 4.992701 10.777843 4.484237 42 H 7.123116 6.118678 8.320413 14.970651 7.075030 43 H 6.728165 6.071816 7.453712 14.708379 6.979021 44 H 3.270898 3.998621 4.063858 10.921814 4.142442 45 H 2.510556 4.205012 2.734109 9.157696 3.752641 46 H 5.600053 6.861743 3.004991 9.668275 6.583666 47 H 6.637786 7.884463 3.487386 10.582527 7.714421 48 H 6.081860 6.880426 4.192788 11.354002 6.944521 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347262 1.560906 0.000000 14 C 4.789371 2.564193 1.573181 0.000000 15 C 5.858940 3.936656 2.566860 1.540615 0.000000 16 C 5.450385 2.972946 2.529659 1.507692 2.492855 17 C 7.220897 4.778740 4.830785 3.932082 4.708244 18 C 6.652709 4.362984 4.280203 3.685133 4.376897 19 C 10.284713 8.919015 8.930374 8.938675 9.294516 20 C 7.337504 5.325645 5.285032 4.945260 5.505855 21 C 8.346636 6.378861 6.538828 6.165837 6.802706 22 C 9.205962 7.449993 7.601287 7.362808 7.917012 23 C 9.175060 7.630359 7.629797 7.559569 7.964013 24 C 8.262582 6.772531 6.586311 6.604494 6.893187 25 C 7.299884 5.577744 5.331417 5.240882 5.582563 26 C 3.241059 2.519111 1.528202 2.548408 3.021092 27 C 3.595450 3.579873 2.542331 3.645713 3.699858 28 C 4.246400 4.715321 3.818011 4.796913 4.710278 29 C 4.585218 5.072352 4.360213 5.148678 5.158217 30 C 4.306455 4.386874 3.855354 4.439000 4.693978 31 C 3.643516 3.108943 2.564271 3.132881 3.653940 32 H 3.135953 4.463436 5.196688 6.621816 7.587649 33 H 1.080769 2.873331 3.536368 4.856430 5.871244 34 H 4.268317 2.627117 1.934513 2.542987 3.137566 35 H 4.934828 2.773254 2.174989 1.092670 2.162321 36 H 8.144423 5.735896 5.889644 4.969861 5.710482 37 H 8.618768 6.545912 6.838286 6.337092 7.084507 38 H 10.055649 8.316830 8.566814 8.297034 8.898161 39 H 8.484279 7.220379 6.920189 7.075905 7.230640 40 H 6.729247 5.081921 4.605495 4.609556 4.805536 41 H 3.862655 3.821755 2.738226 3.893455 3.849392 42 H 5.410332 6.117241 5.443417 6.201425 6.127890 43 H 4.977482 5.063115 4.699984 5.107102 5.406262 44 H 2.766662 1.091129 2.192069 2.835531 4.255826 45 H 3.325291 1.090247 2.185451 2.754705 4.194361 46 H 5.999383 4.215931 2.773705 2.168128 1.091679 47 H 6.828011 4.737529 3.522131 2.180270 1.093277 48 H 5.832537 4.259771 2.828251 2.177590 1.092647 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239348 1.373355 0.000000 19 C 7.758819 6.635282 5.716773 0.000000 20 C 3.605481 2.543499 1.472416 4.244473 0.000000 21 C 4.740003 3.041682 2.509732 3.728041 1.405667 22 C 5.996034 4.422627 3.783617 2.459265 2.430315 23 C 6.343035 5.227377 4.284059 1.432733 2.811744 24 C 5.549451 4.957946 3.771889 2.460846 2.429819 25 C 4.162841 3.774360 2.491679 3.730491 1.405259 26 C 3.876218 6.263689 5.776305 10.311038 6.779829 27 C 4.903563 7.279320 6.601166 10.574768 7.415995 28 C 6.160168 8.572644 7.957341 11.920232 8.801684 29 C 6.600753 9.015224 8.588266 12.954916 9.583160 30 C 5.880936 8.223024 7.978086 12.750074 9.107351 31 C 4.529797 6.853308 6.614063 11.494412 7.765756 32 H 6.754190 7.927563 7.009344 8.734874 7.060576 33 H 5.728120 7.641439 7.205288 11.208663 8.040110 34 H 2.513011 4.260491 3.235823 7.105565 3.817669 35 H 2.123483 4.279259 4.344739 9.821035 5.712846 36 H 3.505886 1.079785 2.212417 6.628461 2.942838 37 H 4.851055 2.753389 2.735401 4.592859 2.164140 38 H 6.887014 5.087429 4.658456 2.677261 3.413851 39 H 6.187881 5.896873 4.641169 2.680515 3.412981 40 H 3.776487 4.041784 2.689431 4.604381 2.152912 41 H 4.935841 7.197953 6.344278 9.831041 6.973458 42 H 7.666979 10.083784 9.667160 13.976305 10.656449 43 H 6.514796 8.766266 8.664335 13.629486 9.868500 44 H 3.383690 5.123847 4.981022 9.829572 6.085419 45 H 2.562644 3.914087 3.504179 8.066859 4.427422 46 H 2.773470 4.833451 4.219226 8.604536 5.113003 47 H 2.706077 4.527644 4.430335 9.473102 5.615181 48 H 3.444872 5.739226 5.430057 10.269152 6.550553 21 22 23 24 25 21 C 0.000000 22 C 1.387797 0.000000 23 C 2.418482 1.405496 0.000000 24 C 2.791985 2.428445 1.404405 0.000000 25 C 2.418040 2.793554 2.419384 1.388884 0.000000 26 C 8.056589 9.095843 9.049593 7.933908 6.724001 27 C 8.749997 9.656628 9.412118 8.184978 7.101138 28 C 10.136403 11.045123 10.780490 9.535002 8.474052 29 C 10.879657 11.888283 11.752379 10.563518 9.421154 30 C 10.338568 11.446505 11.473136 10.378498 9.147796 31 C 8.974816 10.105430 10.189671 9.143771 7.881664 32 H 7.855982 8.274771 7.956388 7.160478 6.680930 33 H 9.078719 10.023410 10.049065 9.118141 8.074504 34 H 5.151038 6.029316 5.858553 4.725074 3.545932 35 H 6.823461 8.092390 8.418699 7.550261 6.173354 36 H 2.939032 4.264734 5.292400 5.299076 4.298840 37 H 1.084972 2.135692 3.395996 3.876674 3.406119 38 H 2.150587 1.084555 2.158758 3.410029 3.878069 39 H 3.876539 3.410334 2.157937 1.084567 2.150665 40 H 3.398992 3.877039 3.402010 2.146148 1.083502 41 H 8.325553 9.117262 8.739850 7.459919 6.478215 42 H 11.958621 12.956611 12.793340 11.585405 10.464614 43 H 11.051291 12.211806 12.323802 11.277190 10.013819 44 H 7.057199 8.207359 8.512239 7.725170 6.493788 45 H 5.382627 6.473578 6.758713 6.023327 4.835812 46 H 6.474224 7.459765 7.337254 6.172022 4.942051 47 H 6.820091 7.975192 8.127857 7.152715 5.839826 48 H 7.862419 8.963522 8.961317 7.839360 6.557072 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413092 1.389584 0.000000 29 C 2.832442 2.435901 1.389667 0.000000 30 C 2.450530 2.795533 2.389641 1.394590 0.000000 31 C 1.398296 2.385146 2.727711 2.398747 1.387514 32 H 5.608606 5.552797 6.370341 7.159556 7.203501 33 H 3.046333 3.482118 3.863918 3.894119 3.497779 34 H 3.210466 3.628374 5.017538 5.901053 5.656541 35 H 2.760790 4.045459 5.002283 5.054819 4.096385 36 H 7.316631 8.353909 9.641788 10.052977 9.215745 37 H 8.362677 9.194851 10.565045 11.193225 10.528559 38 H 10.075418 10.680537 12.069543 12.882145 12.394517 39 H 8.152753 8.219645 9.519446 10.642579 10.599127 40 H 5.901639 6.164451 7.518459 8.516736 8.335152 41 H 2.150440 1.081448 2.148980 3.409431 3.876815 42 H 3.915762 3.409220 2.147427 1.083646 2.170202 43 H 3.415505 3.878820 3.388968 2.170862 1.083973 44 H 2.735097 3.975662 4.905509 4.957407 4.026858 45 H 3.466030 4.490318 5.710140 6.129002 5.425053 46 H 3.341355 3.693105 4.797949 5.510399 5.281696 47 H 4.030024 4.760417 5.691294 6.022927 5.463816 48 H 2.684616 3.214292 3.975777 4.304635 3.919469 31 32 33 34 35 31 C 0.000000 32 H 6.478446 0.000000 33 H 3.043918 4.167447 0.000000 34 H 4.450254 4.861903 4.851529 0.000000 35 H 2.821435 7.141216 4.801001 3.538623 0.000000 36 H 7.849394 8.732286 8.573246 5.297281 5.226271 37 H 9.145061 8.351190 9.286680 5.692366 6.842783 38 H 11.039619 9.045883 10.877727 7.055966 8.965081 39 H 9.438812 7.171967 9.364078 4.994243 8.083577 40 H 7.124762 6.294946 7.463496 2.745919 5.624390 41 H 3.373396 5.179505 4.030093 3.191454 4.534361 42 H 3.394536 7.931633 4.656300 6.953832 6.063543 43 H 2.135925 8.004578 4.045251 6.574019 4.562393 44 H 2.793703 5.177799 2.739614 3.623321 2.602783 45 H 4.102837 4.600599 3.820598 2.524050 3.065566 46 H 4.280470 7.318569 6.165909 2.697547 3.063260 47 H 4.465684 8.553300 6.812663 3.957130 2.528863 48 H 3.114169 7.831542 5.680785 3.791742 2.480232 36 37 38 39 40 36 H 0.000000 37 H 2.317090 0.000000 38 H 4.726804 2.461828 0.000000 39 H 6.313685 4.961177 4.304434 0.000000 40 H 4.768559 4.301879 4.961563 2.477190 0.000000 41 H 8.273652 8.881460 10.163199 7.390523 5.495456 42 H 11.117521 12.276769 13.954886 11.624480 9.541355 43 H 9.708798 11.156389 13.127319 11.552023 9.245056 44 H 6.014493 7.081083 9.019330 8.232625 6.046618 45 H 4.819616 5.504013 7.300548 6.585157 4.514057 46 H 5.847147 6.912974 8.486607 6.394360 4.059215 47 H 5.423624 7.010729 8.907446 7.566694 5.176921 48 H 6.739549 8.146678 9.955356 8.100064 5.714680 41 42 43 44 45 41 H 0.000000 42 H 4.290665 0.000000 43 H 4.960193 2.535919 0.000000 44 H 4.464159 5.954471 4.500984 0.000000 45 H 4.570551 7.184618 6.069091 1.775149 0.000000 46 H 3.531472 6.473066 6.116033 4.770366 4.395233 47 H 4.927686 6.944891 6.045171 4.950758 4.850762 48 H 3.565341 5.207911 4.621228 4.449629 4.754598 46 47 48 46 H 0.000000 47 H 1.778621 0.000000 48 H 1.773163 1.774398 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319810 0.0727033 0.0650472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2293105961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1706715319 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000059 0.000055 -0.000058 Rot= 1.000000 -0.000002 -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. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001438 -0.000000033 -0.000001074 2 9 -0.000000219 0.000000111 -0.000000779 3 9 0.000000970 0.000000410 -0.000000014 4 8 -0.000001001 -0.000000005 0.000004585 5 7 -0.000002748 0.000002776 -0.000004244 6 7 0.000000658 0.000001447 0.000005035 7 7 -0.000002198 0.000005414 0.000001471 8 7 -0.000001400 0.000001584 -0.000001057 9 7 -0.000000581 -0.000000067 0.000000428 10 6 0.000000546 -0.000005037 -0.000002613 11 6 0.000000852 -0.000002302 0.000000780 12 6 0.000000552 -0.000003003 0.000000834 13 6 0.000001100 0.000000242 0.000000531 14 6 -0.000000898 -0.000000136 -0.000000762 15 6 -0.000000186 0.000000176 -0.000000284 16 6 0.000002151 -0.000001696 0.000000303 17 6 -0.000001075 -0.000000754 0.000000765 18 6 0.000002267 -0.000000644 -0.000001439 19 6 0.000000522 0.000001257 0.000000022 20 6 -0.000000563 -0.000000097 -0.000000270 21 6 -0.000000971 0.000000432 -0.000000072 22 6 -0.000000058 -0.000000326 0.000000129 23 6 -0.000000490 -0.000000276 0.000000838 24 6 0.000000464 -0.000000001 -0.000000024 25 6 -0.000000177 0.000000182 -0.000000505 26 6 -0.000000379 0.000000079 -0.000000729 27 6 0.000000101 0.000000637 -0.000000376 28 6 -0.000000225 0.000000043 0.000000923 29 6 0.000001327 0.000000375 -0.000000742 30 6 -0.000000103 -0.000000295 0.000000234 31 6 0.000000168 0.000000149 -0.000000116 32 1 -0.000000817 0.000000664 0.000000496 33 1 -0.000000118 -0.000000121 0.000000045 34 1 0.000000985 0.000000067 -0.000002311 35 1 0.000000825 -0.000000371 0.000000234 36 1 -0.000000016 -0.000000375 -0.000000401 37 1 -0.000000093 -0.000000294 -0.000000322 38 1 -0.000000389 -0.000000032 -0.000000058 39 1 0.000000001 0.000000425 0.000000331 40 1 0.000000228 0.000000234 0.000000288 41 1 0.000000247 0.000000329 0.000000282 42 1 -0.000000040 -0.000000044 0.000000259 43 1 0.000000342 -0.000000338 -0.000000255 44 1 0.000000026 0.000000038 -0.000000111 45 1 -0.000000686 0.000000140 -0.000000073 46 1 0.000000734 -0.000000134 0.000000046 47 1 0.000001162 -0.000000220 -0.000000380 48 1 0.000000642 -0.000000610 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005414 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002830 RMS 0.000000620 Search for a local minimum. Step number 17 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -4.39D-10 DEPred=-6.85D-10 R= 6.41D-01 Trust test= 6.41D-01 RLast= 4.18D-04 DXMaxT set to 3.05D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00169 0.00238 0.00298 0.00378 0.00720 Eigenvalues --- 0.00910 0.00998 0.01087 0.01316 0.01546 Eigenvalues --- 0.01742 0.01839 0.01973 0.02021 0.02022 Eigenvalues --- 0.02085 0.02092 0.02105 0.02129 0.02130 Eigenvalues --- 0.02133 0.02160 0.02167 0.02173 0.02188 Eigenvalues --- 0.02198 0.02212 0.02222 0.02226 0.02234 Eigenvalues --- 0.02325 0.02398 0.02467 0.03393 0.04417 Eigenvalues --- 0.04756 0.04924 0.05153 0.05422 0.05534 Eigenvalues --- 0.05583 0.05831 0.06171 0.06246 0.07098 Eigenvalues --- 0.07580 0.07721 0.08313 0.09682 0.13142 Eigenvalues --- 0.15239 0.15793 0.15972 0.15996 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16009 0.16082 0.16102 0.17090 0.18122 Eigenvalues --- 0.19083 0.19404 0.20763 0.22035 0.22333 Eigenvalues --- 0.22564 0.22950 0.23448 0.23667 0.23877 Eigenvalues --- 0.23991 0.24206 0.24682 0.24828 0.24880 Eigenvalues --- 0.24997 0.25092 0.25242 0.25334 0.25858 Eigenvalues --- 0.26723 0.27881 0.28797 0.29071 0.30206 Eigenvalues --- 0.31975 0.32826 0.34117 0.34274 0.34428 Eigenvalues --- 0.34558 0.34817 0.35010 0.35272 0.35323 Eigenvalues --- 0.35384 0.35391 0.35444 0.35469 0.35543 Eigenvalues --- 0.35759 0.35808 0.35910 0.35981 0.37709 Eigenvalues --- 0.38456 0.39906 0.40565 0.41149 0.41863 Eigenvalues --- 0.42496 0.44717 0.44815 0.44870 0.45600 Eigenvalues --- 0.45968 0.46083 0.46418 0.46643 0.47208 Eigenvalues --- 0.47545 0.47875 0.48476 0.49896 0.51102 Eigenvalues --- 0.51916 0.52457 0.54161 0.55591 0.56626 Eigenvalues --- 0.60954 0.63587 1.25523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.98595698D-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= 1.68659056D-03 Quartic linear search produced a step of -0.25836. Iteration 1 RMS(Cart)= 0.00009377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00000 0.00000 -0.00001 -0.00001 3.31650 R2 3.26912 0.00000 0.00000 0.00000 0.00000 3.26913 R3 2.58100 0.00000 0.00000 0.00000 0.00000 2.58100 R4 2.54678 0.00000 0.00000 0.00000 0.00000 2.54678 R5 2.66330 0.00000 0.00000 -0.00000 -0.00000 2.66330 R6 1.84283 -0.00000 -0.00000 -0.00000 -0.00000 1.84283 R7 2.57169 0.00000 0.00000 -0.00000 -0.00000 2.57168 R8 2.55924 -0.00000 -0.00000 0.00000 0.00000 2.55924 R9 2.73528 -0.00000 0.00000 -0.00000 -0.00000 2.73527 R10 2.50378 -0.00000 -0.00000 0.00000 0.00000 2.50378 R11 2.57881 0.00000 0.00000 -0.00000 0.00000 2.57881 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.46453 -0.00000 -0.00000 0.00000 0.00000 2.46454 R14 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R18 2.94968 -0.00000 0.00000 -0.00001 -0.00001 2.94968 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R21 2.97288 -0.00000 -0.00000 0.00000 0.00000 2.97288 R22 2.88788 0.00000 0.00000 -0.00000 0.00000 2.88789 R23 2.91134 -0.00000 0.00000 -0.00000 -0.00000 2.91134 R24 2.84912 -0.00000 0.00000 -0.00000 -0.00000 2.84912 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 -0.00000 -0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 -0.00000 -0.00000 -0.00000 -0.00000 2.06480 R29 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78246 -0.00000 0.00000 -0.00000 -0.00000 2.78246 R32 2.70747 -0.00000 0.00000 -0.00000 -0.00000 2.70747 R33 2.65633 0.00000 0.00000 -0.00000 -0.00000 2.65633 R34 2.65555 0.00000 0.00000 -0.00000 -0.00000 2.65555 R35 2.62256 0.00000 -0.00000 0.00000 0.00000 2.62256 R36 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05030 R37 2.65600 0.00000 -0.00000 0.00000 -0.00000 2.65600 R38 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R39 2.65394 0.00000 -0.00000 0.00000 0.00000 2.65394 R40 2.62461 0.00000 0.00000 -0.00000 0.00000 2.62461 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.04752 -0.00000 -0.00000 0.00000 0.00000 2.04752 R43 2.64181 -0.00000 -0.00000 0.00000 0.00000 2.64181 R44 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 -0.00000 -0.00000 -0.00000 -0.00000 2.62609 R48 2.63539 0.00000 0.00000 -0.00000 -0.00000 2.63539 R49 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62202 0.00000 0.00000 -0.00000 0.00000 2.62202 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 -0.00000 -0.00000 0.00000 0.00000 1.55632 A2 1.86804 0.00000 -0.00000 0.00001 0.00001 1.86805 A3 1.91205 0.00000 -0.00000 0.00000 0.00000 1.91205 A4 2.10198 -0.00000 -0.00000 -0.00000 -0.00000 2.10198 A5 2.26481 0.00000 0.00000 -0.00000 0.00000 2.26481 A6 1.78299 -0.00000 -0.00000 -0.00000 -0.00000 1.78299 A7 1.78651 -0.00000 -0.00000 -0.00000 -0.00000 1.78651 A8 1.96732 0.00000 0.00000 -0.00000 -0.00000 1.96732 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01421 A10 2.12105 -0.00000 -0.00000 -0.00000 -0.00000 2.12105 A11 2.14790 -0.00000 -0.00000 0.00000 -0.00000 2.14790 A12 1.92893 0.00000 0.00000 -0.00000 0.00000 1.92893 A13 2.14232 -0.00000 -0.00000 0.00000 0.00000 2.14232 A14 2.21194 -0.00000 -0.00000 -0.00000 -0.00000 2.21194 A15 1.95501 -0.00000 -0.00000 -0.00000 -0.00000 1.95501 A16 1.90908 -0.00000 -0.00000 -0.00000 -0.00000 1.90908 A17 1.85698 0.00000 -0.00000 0.00001 0.00000 1.85698 A18 1.92397 0.00000 0.00000 -0.00000 -0.00000 1.92397 A19 1.91582 0.00000 -0.00000 0.00000 0.00000 1.91582 A20 1.90124 -0.00000 0.00000 -0.00000 -0.00000 1.90123 A21 1.91836 -0.00000 -0.00000 -0.00001 -0.00001 1.91836 A22 1.92504 -0.00000 0.00000 -0.00000 0.00000 1.92504 A23 1.86777 0.00000 -0.00000 0.00000 0.00000 1.86778 A24 1.91641 0.00000 -0.00000 0.00000 -0.00000 1.91641 A25 1.90704 0.00000 -0.00000 0.00000 0.00000 1.90705 A26 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A27 1.93803 0.00000 -0.00000 -0.00000 -0.00000 1.93803 A28 1.92631 -0.00000 0.00000 -0.00001 -0.00001 1.92630 A29 1.88476 0.00000 -0.00000 0.00001 0.00000 1.88477 A30 1.91502 0.00000 -0.00000 0.00000 0.00000 1.91502 A31 1.90621 0.00000 0.00000 -0.00000 0.00000 1.90621 A32 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A33 1.91514 -0.00000 -0.00000 0.00000 0.00000 1.91514 A34 1.93021 0.00000 -0.00000 0.00000 -0.00000 1.93021 A35 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A36 1.90212 -0.00000 0.00000 -0.00000 -0.00000 1.90211 A37 1.89434 -0.00000 0.00000 -0.00000 -0.00000 1.89434 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98098 0.00000 0.00000 0.00000 0.00000 1.98098 A40 2.13902 0.00000 -0.00000 0.00001 0.00001 2.13902 A41 2.16315 -0.00000 0.00000 -0.00001 -0.00001 2.16314 A42 1.93167 -0.00000 0.00000 -0.00000 -0.00000 1.93167 A43 2.10999 0.00000 -0.00000 0.00000 0.00000 2.11000 A44 2.24122 0.00000 -0.00000 -0.00000 -0.00000 2.24122 A45 1.98841 -0.00000 -0.00000 0.00000 0.00000 1.98841 A46 2.08392 0.00000 -0.00000 0.00000 0.00000 2.08392 A47 2.21081 -0.00000 0.00000 -0.00000 -0.00000 2.21080 A48 2.11831 -0.00000 0.00000 -0.00000 -0.00000 2.11831 A49 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A50 2.07144 0.00000 -0.00000 0.00000 0.00000 2.07144 A51 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A52 2.09641 0.00000 0.00000 -0.00000 -0.00000 2.09641 A53 2.07620 0.00000 -0.00000 0.00000 0.00000 2.07621 A54 2.09354 0.00000 -0.00000 -0.00000 -0.00000 2.09354 A55 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A56 2.08843 -0.00000 -0.00000 0.00000 0.00000 2.08843 A57 2.09616 0.00000 -0.00000 0.00000 0.00000 2.09616 A58 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A59 2.08730 -0.00000 -0.00000 0.00000 0.00000 2.08730 A60 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A61 2.08867 0.00000 0.00000 -0.00000 -0.00000 2.08867 A62 2.09967 -0.00000 -0.00000 0.00000 0.00000 2.09967 A63 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A64 2.08068 0.00000 0.00000 -0.00000 -0.00000 2.08068 A65 2.09367 -0.00000 -0.00000 0.00000 0.00000 2.09367 A66 2.10450 -0.00000 -0.00000 -0.00000 -0.00000 2.10450 A67 2.13486 0.00000 0.00000 0.00000 0.00000 2.13486 A68 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 A69 2.09293 0.00000 -0.00000 0.00000 0.00000 2.09294 A70 2.09006 -0.00000 -0.00000 -0.00000 -0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 -0.00000 -0.00000 -0.00000 -0.00000 2.07451 A74 2.13692 0.00000 -0.00000 0.00000 0.00000 2.13692 A75 2.06377 -0.00000 -0.00000 -0.00000 -0.00000 2.06377 A76 2.09442 0.00000 -0.00000 0.00000 0.00000 2.09442 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07921 0.00000 0.00000 0.00000 0.00000 2.07921 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07833 -0.00000 -0.00000 0.00000 0.00000 2.07833 A81 2.08229 0.00000 0.00000 0.00000 0.00000 2.08230 A82 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 A83 2.15023 -0.00000 -0.00000 0.00000 0.00000 2.15023 A84 3.13963 -0.00000 -0.00000 -0.00000 -0.00000 3.13963 A85 3.14449 0.00000 0.00000 0.00001 0.00002 3.14451 D1 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D2 3.13232 0.00000 -0.00000 0.00004 0.00003 3.13235 D3 0.00741 -0.00000 -0.00000 -0.00000 -0.00000 0.00741 D4 -3.11019 -0.00000 -0.00000 0.00001 0.00000 -3.11018 D5 1.16541 0.00000 -0.00001 0.00006 0.00005 1.16545 D6 -0.95008 0.00000 -0.00001 0.00006 0.00005 -0.95003 D7 -3.04877 0.00000 -0.00001 0.00006 0.00005 -3.04872 D8 0.01091 -0.00000 -0.00001 -0.00002 -0.00002 0.01088 D9 3.06185 -0.00000 0.00000 -0.00003 -0.00002 3.06182 D10 -0.01324 -0.00000 -0.00000 -0.00000 -0.00000 -0.01325 D11 3.12866 0.00000 0.00000 0.00000 0.00000 3.12866 D12 -3.05312 -0.00000 -0.00001 0.00001 -0.00000 -3.05312 D13 0.08879 0.00000 -0.00001 0.00001 0.00000 0.08879 D14 -1.58488 0.00000 -0.00002 0.00005 0.00003 -1.58485 D15 2.55976 0.00000 -0.00002 0.00005 0.00003 2.55979 D16 0.50865 0.00000 -0.00002 0.00005 0.00003 0.50868 D17 1.44550 0.00000 -0.00001 0.00004 0.00003 1.44553 D18 -0.69304 0.00000 -0.00001 0.00004 0.00003 -0.69301 D19 -2.74415 0.00000 -0.00001 0.00004 0.00003 -2.74412 D20 -0.00553 0.00000 0.00002 0.00003 0.00005 -0.00548 D21 3.12874 -0.00000 -0.00000 -0.00000 -0.00000 3.12874 D22 -0.00204 -0.00000 -0.00002 -0.00003 -0.00005 -0.00209 D23 -3.13618 -0.00000 -0.00000 0.00000 -0.00000 -3.13618 D24 0.00906 0.00000 0.00001 0.00002 0.00003 0.00909 D25 -3.13286 0.00000 0.00001 0.00002 0.00002 -3.13284 D26 -0.00680 0.00000 -0.00000 0.00001 0.00001 -0.00679 D27 -3.13936 -0.00000 0.00000 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0.00000 -0.00000 0.00001 0.00001 0.00290 D83 0.00876 0.00000 -0.00000 0.00001 0.00001 0.00877 D84 -3.13925 0.00000 -0.00000 0.00001 0.00001 -3.13924 D85 0.00639 0.00000 -0.00000 0.00000 0.00000 0.00640 D86 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D87 -3.11446 0.00000 -0.00000 0.00001 0.00001 -3.11446 D88 0.01724 0.00000 -0.00000 0.00000 0.00000 0.01724 D89 3.14122 -0.00000 -0.00000 0.00000 -0.00000 3.14122 D90 0.00244 -0.00000 -0.00000 0.00000 0.00000 0.00244 D91 0.00945 0.00000 -0.00000 0.00000 0.00000 0.00945 D92 -3.12934 0.00000 -0.00000 0.00001 0.00000 -3.12933 D93 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13886 D94 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D96 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D97 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D99 3.13953 -0.00000 0.00000 -0.00000 -0.00000 3.13953 D100 0.00440 -0.00000 0.00000 -0.00001 -0.00000 0.00440 D101 -3.10852 -0.00000 0.00000 -0.00001 -0.00001 -3.10852 D102 0.02070 -0.00000 0.00000 -0.00000 -0.00000 0.02070 D103 -0.00112 -0.00000 -0.00000 -0.00000 -0.00000 -0.00112 D104 3.12810 -0.00000 -0.00000 0.00000 0.00000 3.12810 D105 -0.02576 0.00000 -0.00000 0.00001 0.00001 -0.02575 D106 3.10601 0.00000 -0.00000 0.00001 0.00001 3.10602 D107 -3.13252 0.00000 -0.00000 0.00001 0.00001 -3.13251 D108 -0.00075 0.00000 -0.00000 0.00000 0.00000 -0.00075 D109 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D110 0.00229 0.00000 0.00000 -0.00000 -0.00000 0.00229 D111 0.01290 -0.00000 0.00000 -0.00000 -0.00000 0.01289 D112 -3.12685 -0.00000 0.00000 -0.00000 -0.00000 -3.12686 D113 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D114 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00162 D115 -0.00152 0.00000 -0.00000 0.00000 0.00000 -0.00152 D116 3.13812 0.00000 -0.00000 0.00000 0.00000 3.13813 D117 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14122 0.00000 0.00000 -0.00000 0.00000 3.14122 D119 -3.13996 -0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D120 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D121 3.13344 -0.00000 0.00000 -0.00001 -0.00001 3.13343 D122 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00150 D123 -0.00814 -0.00000 0.00000 -0.00001 -0.00000 -0.00815 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000559 0.000006 NO RMS Displacement 0.000094 0.000004 NO Predicted change in Energy=-3.296648D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012814 7.924435 6.660147 2 9 0 -2.047359 10.794568 2.836715 3 9 0 2.376574 9.523833 -0.064615 4 8 0 1.081048 8.395026 4.428869 5 7 0 1.118283 11.148962 5.103257 6 7 0 2.119130 10.854312 5.977025 7 7 0 2.779818 12.463092 4.512618 8 7 0 -0.512585 7.355209 6.483312 9 7 0 3.788961 4.319962 12.032115 10 6 0 3.084692 11.670550 5.580887 11 6 0 1.538780 12.101044 4.236757 12 6 0 -0.117584 10.395739 5.122914 13 6 0 -0.068503 9.165839 4.163041 14 6 0 -1.364867 8.293854 4.347388 15 6 0 -1.341885 7.065287 3.418094 16 6 0 -1.496070 7.845194 5.780782 17 6 0 -2.218969 7.247991 8.040346 18 6 0 -0.892239 7.016388 7.771546 19 6 0 2.999876 4.781331 11.312371 20 6 0 0.106381 6.451582 8.694454 21 6 0 -0.134385 6.378058 10.077395 22 6 0 0.807491 5.830390 10.936995 23 6 0 2.025034 5.346948 10.427790 24 6 0 2.280082 5.425244 9.048958 25 6 0 1.329624 5.971706 8.196310 26 6 0 0.045848 9.656480 2.720266 27 6 0 1.172545 9.349272 1.951798 28 6 0 1.280207 9.835487 0.654513 29 6 0 0.300904 10.631984 0.073366 30 6 0 -0.828024 10.946900 0.829164 31 6 0 -0.932513 10.457530 2.123302 32 1 0 4.041233 11.700768 6.083835 33 1 0 0.914591 12.485576 3.442664 34 1 0 0.968408 8.011572 5.318396 35 1 0 -2.228183 8.916129 4.099627 36 1 0 -2.765627 7.041023 8.948236 37 1 0 -1.057988 6.769556 10.490737 38 1 0 0.614172 5.780895 12.003033 39 1 0 3.220592 5.055668 8.655083 40 1 0 1.525101 6.026209 7.131981 41 1 0 1.961846 8.743151 2.375060 42 1 0 0.426987 10.992443 -0.940764 43 1 0 -1.626501 11.563820 0.433131 44 1 0 -0.946160 11.052348 4.852936 45 1 0 -0.255073 10.056692 6.149940 46 1 0 -0.444954 6.473742 3.611363 47 1 0 -2.223065 6.440132 3.585296 48 1 0 -1.332223 7.379090 2.371524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877336 0.000000 3 F 8.765045 5.440925 0.000000 4 O 4.686124 4.252021 4.810820 0.000000 5 N 5.466940 3.909488 5.561586 2.835551 0.000000 6 N 5.948755 5.217734 6.191758 3.085853 1.360876 7 N 7.665890 5.375338 5.454623 4.409307 2.199202 8 N 2.570298 5.242365 7.478337 2.800290 4.353946 9 N 9.386928 12.670381 13.244093 9.041477 10.088451 10 C 7.237247 5.885216 6.081243 4.008839 2.089725 11 C 6.635804 4.065390 5.083869 3.739117 1.354290 12 C 4.105214 3.018245 5.821641 2.433365 1.447445 13 C 4.055316 2.885788 4.896901 1.409355 2.495043 14 C 2.863748 3.000250 5.914136 2.449362 3.858628 15 C 3.747138 3.839692 5.656912 2.942868 5.056540 16 C 1.755014 4.203601 7.209984 2.961675 4.267173 17 C 1.729947 6.299638 9.591083 5.024795 5.914500 18 C 2.560585 6.321511 8.853126 4.119222 5.314144 19 C 8.226465 11.552936 12.341622 8.007702 9.090666 20 C 4.004632 7.603501 9.555825 4.787710 5.998835 21 C 4.728024 8.694393 10.911516 6.119745 7.005194 22 C 6.105013 9.920069 11.710635 7.000565 7.900399 23 C 6.798417 10.192417 11.298695 6.794773 7.926929 24 C 6.321955 9.281613 9.993246 5.621611 7.048353 25 C 5.002971 7.961738 9.052988 4.486411 6.034536 26 C 5.279967 2.385439 3.633930 2.362674 3.009363 27 C 6.458788 3.638645 2.355012 2.656094 3.629534 28 C 7.625600 4.093230 1.347700 4.044793 4.641417 29 C 7.854758 3.629995 2.356999 4.958125 5.122028 30 C 6.921630 2.353772 3.618482 4.807753 4.700724 31 C 5.597069 1.365809 4.075393 3.691068 3.682929 32 H 8.021995 6.959593 6.731535 4.735984 3.132038 33 H 6.825006 3.464077 4.817710 4.211045 2.141400 34 H 4.202145 4.795692 5.765993 0.975184 3.148327 35 H 2.855761 2.270722 6.238109 3.366148 4.146281 36 H 2.465131 7.208031 10.669492 6.087275 6.836942 37 H 4.452921 8.704231 11.436683 6.630526 7.276008 38 H 6.804133 10.781561 12.757108 8.026184 8.756551 39 H 7.145974 9.723153 9.834124 5.795675 7.359579 40 H 4.941514 7.345000 8.046700 3.621505 5.524837 41 H 6.616609 4.527159 2.594895 2.261665 3.733977 42 H 8.889249 4.520054 2.593327 6.000611 6.085440 43 H 7.344570 2.558532 4.520388 5.773906 5.432865 44 H 4.161839 2.311761 6.128559 3.369089 2.081806 45 H 3.523062 3.838516 6.769800 2.740153 2.043209 46 H 4.241874 4.673042 5.547693 2.586181 5.150450 47 H 3.504507 4.421805 6.632326 3.930698 5.970082 48 H 4.638327 3.520414 4.928476 3.329966 5.261110 6 7 8 9 10 6 N 0.000000 7 N 2.273580 0.000000 8 N 4.407490 6.388585 0.000000 9 N 9.063674 11.129769 7.648872 0.000000 10 C 1.324945 1.364650 5.690073 9.805380 0.000000 11 C 2.218035 1.321874 5.637204 11.241715 2.093288 12 C 2.437762 3.611280 3.354330 9.995660 3.476989 13 C 3.305633 4.371156 2.976449 10.014234 4.269250 14 C 4.620595 5.881178 2.483870 10.070193 5.720330 15 C 5.734410 6.879150 3.188628 10.395371 6.743938 16 C 4.707756 6.420003 1.304176 8.912798 5.971321 17 C 6.006825 8.039279 2.312487 7.784780 7.330537 18 C 5.197914 7.332884 1.385093 6.880174 6.502013 19 C 8.131588 10.261311 6.502464 1.163422 8.962054 20 C 5.551541 7.795721 2.467551 5.407881 6.767736 21 C 6.475200 8.745682 3.743700 4.842452 7.654509 22 C 7.180633 9.442215 4.889066 3.517080 8.245059 23 C 7.081611 9.284312 5.102110 2.596151 8.037616 24 C 6.239988 8.388052 4.255149 3.521021 7.188793 25 C 5.421106 7.603337 2.870919 4.846648 6.511338 26 C 4.042249 4.308618 4.446146 11.366611 4.634027 27 C 4.400411 4.340161 5.229777 11.565137 4.713271 28 C 5.483696 4.902868 6.583371 12.890488 5.558128 29 C 6.181307 5.404158 7.244751 13.964950 6.257865 30 C 5.932517 5.374308 6.705903 13.810828 6.197732 31 C 4.931646 4.848970 5.367534 12.575636 5.437301 32 H 2.102945 2.154304 6.307196 9.482720 1.081129 33 H 3.245754 2.150437 6.132131 12.194995 3.153665 34 H 3.136737 4.873039 1.995290 8.164406 4.235053 35 H 5.116669 6.150737 3.325914 10.966091 6.165030 36 H 6.872417 8.934511 3.354216 7.738030 8.185217 37 H 6.866798 9.104010 4.086552 5.645288 8.080109 38 H 8.019803 10.268792 5.849391 3.494920 9.057343 39 H 6.481473 8.498484 4.892963 3.502664 7.295602 40 H 4.999737 7.061787 2.517772 5.661065 6.057788 41 H 4.178024 4.367630 4.992687 10.777832 4.484169 42 H 7.123077 6.118660 8.320407 14.970654 7.074967 43 H 6.728143 6.071783 7.453717 14.708404 6.978977 44 H 3.270901 3.998615 4.063859 10.921859 4.142445 45 H 2.510565 4.205014 2.734129 9.157744 3.752651 46 H 5.600024 6.861758 3.004937 9.668188 6.583634 47 H 6.637771 7.884466 3.487349 10.582454 7.714398 48 H 6.081829 6.880424 4.192753 11.353934 6.944478 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347271 1.560903 0.000000 14 C 4.789375 2.564191 1.573183 0.000000 15 C 5.858950 3.936652 2.566860 1.540614 0.000000 16 C 5.450375 2.972927 2.529652 1.507690 2.492854 17 C 7.220810 4.778655 4.830749 3.932081 4.708277 18 C 6.652692 4.362952 4.280185 3.685126 4.376884 19 C 10.284809 8.919052 8.930384 8.938667 9.294457 20 C 7.337524 5.325639 5.285024 4.945252 5.505822 21 C 8.346563 6.378787 6.538780 6.165820 6.802692 22 C 9.205926 7.449947 7.601252 7.362793 7.916985 23 C 9.175137 7.630387 7.629803 7.559561 7.963960 24 C 8.262755 6.772624 6.586356 6.604493 6.893113 25 C 7.300041 5.577835 5.331463 5.240883 5.582493 26 C 3.241063 2.519113 1.528203 2.548410 3.021100 27 C 3.595472 3.579874 2.542331 3.645712 3.699861 28 C 4.246420 4.715327 3.818012 4.796912 4.710281 29 C 4.585226 5.072364 4.360216 5.148680 5.158225 30 C 4.306448 4.386889 3.855358 4.439004 4.693989 31 C 3.643504 3.108954 2.564276 3.132887 3.653954 32 H 3.135951 4.463432 5.196656 6.621800 7.587609 33 H 1.080768 2.873333 3.536391 4.856438 5.871270 34 H 4.268378 2.627136 1.934518 2.542973 3.137524 35 H 4.934825 2.773263 2.174993 1.092669 2.162320 36 H 8.144309 5.735795 5.889602 4.969861 5.710525 37 H 8.618599 6.545769 6.838201 6.337065 7.084513 38 H 10.055558 8.316748 8.566759 8.297015 8.898146 39 H 8.484541 7.220526 6.920267 7.075911 7.230547 40 H 6.729498 5.082082 4.605589 4.609565 4.805439 41 H 3.862687 3.821750 2.738222 3.893452 3.849388 42 H 5.410343 6.117255 5.443420 6.201425 6.127896 43 H 4.977468 5.063132 4.699989 5.107107 5.406275 44 H 2.766653 1.091129 2.192066 2.835522 4.255823 45 H 3.325290 1.090247 2.185450 2.754711 4.194358 46 H 5.999404 4.215924 2.773707 2.168128 1.091679 47 H 6.828016 4.737525 3.522131 2.180268 1.093276 48 H 5.832547 4.259773 2.828250 2.177590 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446398 0.000000 18 C 2.239346 1.373356 0.000000 19 C 7.758817 6.635276 5.716771 0.000000 20 C 3.605480 2.543497 1.472415 4.244471 0.000000 21 C 4.739995 3.041684 2.509730 3.728041 1.405667 22 C 5.996029 4.422627 3.783615 2.459265 2.430314 23 C 6.343034 5.227371 4.284057 1.432732 2.811743 24 C 5.549455 4.957939 3.771888 2.460846 2.429818 25 C 4.162845 3.774353 2.491678 3.730491 1.405259 26 C 3.876213 6.263662 5.776289 10.311043 6.779820 27 C 4.903557 7.279297 6.601147 10.574760 7.415978 28 C 6.160163 8.572624 7.957323 11.920221 8.801666 29 C 6.600750 9.015206 8.588253 12.954914 9.583149 30 C 5.880934 8.223004 7.978077 12.750085 9.107348 31 C 4.529796 6.853285 6.614055 11.494428 7.765755 32 H 6.754185 7.927502 7.009346 8.735022 7.060620 33 H 5.728108 7.641346 7.205266 11.208750 8.040123 34 H 2.512993 4.260451 3.235791 7.105564 3.817647 35 H 2.123482 4.279257 4.344738 9.821040 5.712847 36 H 3.505885 1.079785 2.212417 6.628450 2.942835 37 H 4.851040 2.753396 2.735398 4.592861 2.164138 38 H 6.887006 5.087430 4.658455 2.677261 3.413850 39 H 6.187888 5.896865 4.641168 2.680514 3.412981 40 H 3.776495 4.041774 2.689428 4.604382 2.152911 41 H 4.935834 7.197929 6.344255 9.831024 6.973434 42 H 7.666975 10.083766 9.667146 13.976301 10.656436 43 H 6.514796 8.766249 8.664329 13.629503 9.868501 44 H 3.383657 5.123744 4.980980 9.829605 6.085404 45 H 2.562630 3.913991 3.504145 8.066896 4.427417 46 H 2.773464 4.833475 4.219200 8.604454 5.112951 47 H 2.706082 4.527706 4.430333 9.473036 5.615153 48 H 3.444872 5.739255 5.430044 10.269088 6.550519 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405496 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418041 2.793555 2.419384 1.388884 0.000000 26 C 8.056543 9.095807 9.049595 7.933946 6.724039 27 C 8.749943 9.656582 9.412108 8.185006 7.101166 28 C 10.136349 11.045075 10.780476 9.535024 8.474075 29 C 10.879611 11.888245 11.752375 10.563547 9.421182 30 C 10.338531 11.446477 11.473143 10.378536 9.147833 31 C 8.974780 10.105405 10.189683 9.143816 7.881707 32 H 7.855925 8.274756 7.956509 7.160713 6.681133 33 H 9.078644 10.023371 10.049132 9.118299 8.074645 34 H 5.150980 6.029271 5.858548 4.725111 3.545972 35 H 6.823452 8.092386 8.418702 7.550272 6.173365 36 H 2.939039 4.264735 5.292391 5.299062 4.298827 37 H 1.084972 2.135694 3.395997 3.876675 3.406119 38 H 2.150587 1.084555 2.158758 3.410030 3.878069 39 H 3.876540 3.410334 2.157938 1.084567 2.150665 40 H 3.398993 3.877040 3.402011 2.146149 1.083502 41 H 8.325492 9.117206 8.739831 7.459939 6.478238 42 H 11.958575 12.956571 12.793334 11.585431 10.464640 43 H 11.051260 12.211785 12.323814 11.277232 10.013858 44 H 7.057119 8.207308 8.512260 7.725253 6.493864 45 H 5.382548 6.473528 6.758741 6.023423 4.835908 46 H 6.474193 7.459719 7.337178 6.171921 4.941954 47 H 6.820101 7.975182 8.127799 7.152617 5.839732 48 H 7.862400 8.963490 8.961261 7.839285 6.557004 26 27 28 29 30 26 C 0.000000 27 C 1.397987 0.000000 28 C 2.413093 1.389584 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450531 2.795532 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727711 2.398747 1.387514 32 H 5.608549 5.552714 6.370249 7.159476 7.203440 33 H 3.046368 3.482186 3.863992 3.894173 3.497801 34 H 3.210470 3.628374 5.017538 5.901055 5.656547 35 H 2.760791 4.045458 5.002281 5.054820 4.096389 36 H 7.316599 8.353883 9.641765 10.052956 9.215721 37 H 8.362596 9.194764 10.564960 11.193147 10.528489 38 H 10.075362 10.680470 12.069475 12.882087 12.394470 39 H 8.152823 8.219706 9.519500 10.642638 10.599194 40 H 5.901719 6.164523 7.518521 8.516799 8.335220 41 H 2.150439 1.081448 2.148979 3.409430 3.876813 42 H 3.915764 3.409220 2.147427 1.083646 2.170201 43 H 3.415506 3.878818 3.388967 2.170861 1.083973 44 H 2.735107 3.975674 4.905529 4.957435 4.026887 45 H 3.466033 4.490315 5.710142 6.129014 5.425071 46 H 3.341371 3.693120 4.797965 5.510418 5.281716 47 H 4.030029 4.760418 5.691294 6.022930 5.463823 48 H 2.684624 3.214289 3.975777 4.304643 3.919485 31 32 33 34 35 31 C 0.000000 32 H 6.478395 0.000000 33 H 3.043925 4.167445 0.000000 34 H 4.450262 4.861925 4.851595 0.000000 35 H 2.821441 7.141209 4.800997 3.538618 0.000000 36 H 7.849366 8.732203 8.573125 5.297237 5.226269 37 H 9.144991 8.351030 9.286510 5.692275 6.842764 38 H 11.039576 9.045804 10.877634 7.055904 8.965072 39 H 9.438885 7.172317 9.364320 4.994315 8.083594 40 H 7.124839 6.295249 7.463726 2.746027 5.624406 41 H 3.373395 5.179417 4.030169 3.191450 4.534357 42 H 3.394536 7.931550 4.656356 6.953835 6.063542 43 H 2.135925 8.004525 4.045253 6.574027 4.562398 44 H 2.793725 5.177804 2.739599 3.623333 2.602785 45 H 4.102853 4.600609 3.820593 2.524062 3.065587 46 H 4.280491 7.318524 6.165952 2.697494 3.063260 47 H 4.465695 8.553269 6.812680 3.957090 2.528858 48 H 3.114189 7.831487 5.680819 3.791701 2.480236 36 37 38 39 40 36 H 0.000000 37 H 2.317118 0.000000 38 H 4.726811 2.461830 0.000000 39 H 6.313667 4.961178 4.304435 0.000000 40 H 4.768540 4.301877 4.961564 2.477192 0.000000 41 H 8.273626 8.881367 10.163122 7.390579 5.495527 42 H 11.117501 12.276691 13.954826 11.624535 9.541413 43 H 9.708775 11.156326 13.127280 11.552093 9.245124 44 H 6.014372 7.080933 9.019243 8.232759 6.046755 45 H 4.819503 5.503859 7.300461 6.585305 4.514224 46 H 5.847182 6.912966 8.486572 6.394237 4.059083 47 H 5.423704 7.010780 8.907458 7.566563 5.176780 48 H 6.739590 8.146678 9.955333 8.099971 5.714590 41 42 43 44 45 41 H 0.000000 42 H 4.290664 0.000000 43 H 4.960191 2.535916 0.000000 44 H 4.464164 5.954501 4.501016 0.000000 45 H 4.570540 7.184630 6.069114 1.775148 0.000000 46 H 3.531480 6.473083 6.116053 4.770361 4.395220 47 H 4.927682 6.944892 6.045181 4.950751 4.850762 48 H 3.565329 5.207916 4.621248 4.449638 4.754601 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319821 0.0727028 0.0650476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2308956798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1722565521 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000004 0.000041 -0.000045 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001837 -0.000000167 -0.000000432 2 9 -0.000000001 -0.000000592 -0.000000062 3 9 0.000000889 0.000000314 0.000000075 4 8 -0.000000310 -0.000000471 0.000001186 5 7 -0.000003434 0.000003994 -0.000003723 6 7 0.000003474 -0.000001205 0.000001480 7 7 -0.000000060 0.000000578 -0.000001566 8 7 -0.000001566 0.000000204 -0.000001171 9 7 -0.000000326 0.000000473 0.000000385 10 6 -0.000001676 0.000000037 0.000002792 11 6 -0.000000682 -0.000001285 0.000001970 12 6 -0.000000361 -0.000001174 0.000000297 13 6 0.000000811 -0.000000396 0.000001201 14 6 -0.000000292 -0.000000568 -0.000001102 15 6 -0.000000286 -0.000000324 -0.000000548 16 6 0.000002649 -0.000000796 0.000000521 17 6 -0.000000574 -0.000001090 -0.000000106 18 6 0.000001321 0.000000467 -0.000000235 19 6 -0.000000137 0.000000309 0.000000023 20 6 -0.000000300 0.000000009 -0.000000385 21 6 -0.000000459 -0.000000101 0.000000177 22 6 0.000000049 -0.000000219 -0.000000040 23 6 -0.000000312 0.000000287 0.000000466 24 6 0.000000194 0.000000074 0.000000348 25 6 -0.000000024 0.000000117 -0.000000093 26 6 -0.000000388 0.000000174 -0.000000949 27 6 0.000000091 0.000000324 -0.000000055 28 6 0.000000003 0.000000311 0.000000500 29 6 0.000000978 0.000000118 -0.000000466 30 6 0.000000304 -0.000000410 0.000000172 31 6 0.000000300 0.000000167 0.000000450 32 1 -0.000000493 0.000000691 0.000000537 33 1 -0.000000561 0.000000130 0.000000071 34 1 0.000000406 0.000000359 -0.000001021 35 1 0.000000581 0.000000462 -0.000000120 36 1 -0.000000166 -0.000000589 -0.000000349 37 1 -0.000000326 -0.000000296 -0.000000258 38 1 -0.000000389 -0.000000048 -0.000000066 39 1 0.000000057 0.000000452 0.000000298 40 1 0.000000221 0.000000135 0.000000105 41 1 0.000000406 0.000000246 0.000000374 42 1 0.000000176 0.000000053 0.000000106 43 1 0.000000133 -0.000000212 -0.000000153 44 1 -0.000000194 0.000000319 -0.000000251 45 1 -0.000000400 -0.000000089 -0.000000043 46 1 0.000000916 -0.000000075 0.000000031 47 1 0.000000905 -0.000000294 -0.000000341 48 1 0.000000693 -0.000000402 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003994 RMS 0.000000903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003632 RMS 0.000000399 Search for a local minimum. Step number 18 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.93D-10 DEPred=-3.30D-10 R= 5.86D-01 Trust test= 5.86D-01 RLast= 2.93D-04 DXMaxT set to 3.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00166 0.00236 0.00290 0.00400 0.00718 Eigenvalues --- 0.00877 0.00972 0.01091 0.01321 0.01552 Eigenvalues --- 0.01741 0.01855 0.01945 0.02021 0.02022 Eigenvalues --- 0.02085 0.02092 0.02106 0.02129 0.02130 Eigenvalues --- 0.02131 0.02160 0.02167 0.02171 0.02187 Eigenvalues --- 0.02199 0.02212 0.02219 0.02228 0.02253 Eigenvalues --- 0.02344 0.02403 0.02481 0.03394 0.04437 Eigenvalues --- 0.04766 0.04861 0.05161 0.05516 0.05540 Eigenvalues --- 0.05588 0.05927 0.06177 0.07051 0.07296 Eigenvalues --- 0.07600 0.07714 0.08319 0.09701 0.13192 Eigenvalues --- 0.15178 0.15878 0.15947 0.15986 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16010 0.16079 0.16113 0.17189 0.17940 Eigenvalues --- 0.19138 0.19566 0.20756 0.22033 0.22314 Eigenvalues --- 0.22609 0.22939 0.23485 0.23634 0.23894 Eigenvalues --- 0.23958 0.24242 0.24700 0.24840 0.24894 Eigenvalues --- 0.24996 0.25115 0.25279 0.25338 0.25857 Eigenvalues --- 0.26631 0.27907 0.28998 0.29444 0.30240 Eigenvalues --- 0.31944 0.32868 0.34205 0.34260 0.34428 Eigenvalues --- 0.34585 0.34907 0.34993 0.35297 0.35325 Eigenvalues --- 0.35384 0.35395 0.35451 0.35520 0.35545 Eigenvalues --- 0.35759 0.35806 0.35928 0.36052 0.37776 Eigenvalues --- 0.38614 0.40097 0.40572 0.41234 0.41867 Eigenvalues --- 0.42516 0.44724 0.44819 0.44928 0.45605 Eigenvalues --- 0.45985 0.46099 0.46417 0.46611 0.47206 Eigenvalues --- 0.47533 0.47943 0.49313 0.50039 0.51536 Eigenvalues --- 0.51983 0.52440 0.53683 0.55544 0.58031 Eigenvalues --- 0.60971 0.63340 1.25527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.11229128D-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= 1.66396217D-03 Quartic linear search produced a step of -0.30460. Iteration 1 RMS(Cart)= 0.00010582 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 3.31650 0.00000 0.00000 0.00001 0.00001 3.31650 R2 3.26913 0.00000 -0.00000 0.00000 0.00000 3.26913 R3 2.58100 0.00000 -0.00000 -0.00000 -0.00000 2.58100 R4 2.54678 0.00000 -0.00000 0.00000 0.00000 2.54678 R5 2.66330 0.00000 0.00000 -0.00000 -0.00000 2.66330 R6 1.84283 -0.00000 0.00000 -0.00000 -0.00000 1.84283 R7 2.57168 0.00000 0.00000 0.00001 0.00001 2.57169 R8 2.55924 -0.00000 -0.00000 -0.00000 -0.00000 2.55923 R9 2.73527 0.00000 0.00000 0.00000 0.00000 2.73528 R10 2.50378 -0.00000 -0.00000 -0.00000 -0.00000 2.50378 R11 2.57881 0.00000 -0.00000 0.00000 0.00000 2.57882 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.46454 -0.00000 -0.00000 -0.00001 -0.00001 2.46453 R14 2.61745 -0.00000 0.00000 -0.00000 0.00000 2.61745 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.04304 0.00000 0.00000 -0.00000 0.00000 2.04304 R17 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R18 2.94968 0.00000 0.00000 -0.00000 -0.00000 2.94968 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06194 R20 2.06027 0.00000 0.00000 -0.00000 -0.00000 2.06027 R21 2.97288 -0.00000 -0.00000 -0.00000 -0.00000 2.97288 R22 2.88789 0.00000 -0.00000 0.00000 0.00000 2.88789 R23 2.91134 0.00000 0.00000 0.00000 0.00000 2.91134 R24 2.84912 -0.00000 0.00000 0.00000 0.00000 2.84912 R25 2.06485 0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59527 0.00000 -0.00000 0.00000 0.00000 2.59527 R30 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78246 -0.00000 0.00000 -0.00000 -0.00000 2.78246 R32 2.70747 -0.00000 0.00000 -0.00000 -0.00000 2.70747 R33 2.65633 0.00000 0.00000 0.00000 0.00000 2.65633 R34 2.65555 0.00000 0.00000 0.00000 0.00000 2.65555 R35 2.62256 0.00000 -0.00000 -0.00000 -0.00000 2.62256 R36 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05030 R37 2.65600 -0.00000 0.00000 -0.00000 -0.00000 2.65600 R38 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R39 2.65394 -0.00000 -0.00000 -0.00000 -0.00000 2.65394 R40 2.62461 0.00000 -0.00000 0.00000 0.00000 2.62461 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.04752 0.00000 -0.00000 -0.00000 -0.00000 2.04752 R43 2.64181 -0.00000 -0.00000 -0.00000 -0.00000 2.64181 R44 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63539 0.00000 0.00000 0.00000 0.00000 2.63539 R49 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62202 -0.00000 -0.00000 -0.00000 -0.00000 2.62202 R51 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 -0.00000 -0.00000 -0.00000 -0.00000 1.55631 A2 1.86805 0.00000 -0.00000 -0.00000 -0.00000 1.86804 A3 1.91205 -0.00000 -0.00000 -0.00000 -0.00000 1.91205 A4 2.10198 -0.00000 0.00000 -0.00001 -0.00001 2.10197 A5 2.26481 0.00000 -0.00000 0.00001 0.00001 2.26482 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78651 0.00000 0.00000 -0.00000 -0.00000 1.78651 A8 1.96732 0.00000 0.00000 0.00000 0.00000 1.96732 A9 2.01421 -0.00000 -0.00000 0.00000 0.00000 2.01421 A10 2.12105 0.00000 0.00000 -0.00000 0.00000 2.12105 A11 2.14790 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92893 0.00000 -0.00000 0.00000 0.00000 1.92894 A13 2.14232 -0.00000 -0.00000 -0.00000 -0.00000 2.14231 A14 2.21194 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95501 0.00000 0.00000 -0.00000 -0.00000 1.95501 A16 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A17 1.85698 0.00000 -0.00000 0.00000 0.00000 1.85698 A18 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A19 1.91582 -0.00000 -0.00000 0.00000 0.00000 1.91582 A20 1.90123 0.00000 0.00000 -0.00000 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000646 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-8.696649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012874 7.924294 6.660104 2 9 0 -2.047335 10.794626 2.836754 3 9 0 2.376528 9.523780 -0.064638 4 8 0 1.081025 8.394987 4.428856 5 7 0 1.118340 11.148921 5.103257 6 7 0 2.119190 10.854233 5.977018 7 7 0 2.779919 12.462990 4.512603 8 7 0 -0.512599 7.355250 6.483323 9 7 0 3.789010 4.320126 12.032146 10 6 0 3.084772 11.670442 5.580876 11 6 0 1.538866 12.100984 4.236754 12 6 0 -0.117546 10.395730 5.122925 13 6 0 -0.068507 9.165834 4.163047 14 6 0 -1.364894 8.293886 4.347397 15 6 0 -1.341966 7.065335 3.418079 16 6 0 -1.496092 7.845194 5.780782 17 6 0 -2.219021 7.247853 8.040301 18 6 0 -0.892265 7.016357 7.771535 19 6 0 2.999913 4.781462 11.312393 20 6 0 0.106369 6.451591 8.694451 21 6 0 -0.134457 6.377942 10.077376 22 6 0 0.807435 5.830314 10.936984 23 6 0 2.025055 5.347038 10.427804 24 6 0 2.280161 5.425458 9.048991 25 6 0 1.329687 5.971878 8.196334 26 6 0 0.045838 9.656479 2.720272 27 6 0 1.172518 9.349245 1.951789 28 6 0 1.280177 9.835461 0.654506 29 6 0 0.300888 10.631987 0.073374 30 6 0 -0.828021 10.946931 0.829188 31 6 0 -0.932507 10.457560 2.123326 32 1 0 4.041318 11.700631 6.083816 33 1 0 0.914685 12.485534 3.442663 34 1 0 0.968394 8.011554 5.318392 35 1 0 -2.228191 8.916198 4.099665 36 1 0 -2.765691 7.040820 8.948169 37 1 0 -1.058122 6.769308 10.490702 38 1 0 0.614068 5.780722 12.003008 39 1 0 3.220730 5.056009 8.655134 40 1 0 1.525212 6.026475 7.132020 41 1 0 1.961807 8.743100 2.375040 42 1 0 0.426965 10.992445 -0.940758 43 1 0 -1.626486 11.563874 0.433167 44 1 0 -0.946106 11.052364 4.852957 45 1 0 -0.255035 10.056685 6.149951 46 1 0 -0.445038 6.473774 3.611309 47 1 0 -2.223150 6.440191 3.585300 48 1 0 -1.332334 7.379155 2.371514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877405 0.000000 3 F 8.765053 5.440926 0.000000 4 O 4.686153 4.252021 4.810820 0.000000 5 N 5.467076 3.909484 5.561588 2.835553 0.000000 6 N 5.948885 5.217733 6.191764 3.085852 1.360881 7 N 7.666027 5.375341 5.454614 4.409297 2.199203 8 N 2.570299 5.242346 7.478327 2.800272 4.353904 9 N 9.386932 12.670332 13.244067 9.041443 10.088330 10 C 7.237379 5.885217 6.081250 4.008835 2.089727 11 C 6.635941 4.065392 5.083859 3.739109 1.354288 12 C 4.105343 3.018241 5.821641 2.433367 1.447445 13 C 4.055368 2.885788 4.896901 1.409355 2.495042 14 C 2.863748 3.000245 5.914129 2.449362 3.858627 15 C 3.747061 3.839673 5.656895 2.942878 5.056541 16 C 1.755019 4.203608 7.209977 2.961673 4.267190 17 C 1.729948 6.299681 9.591087 5.024814 5.914604 18 C 2.560588 6.321516 8.853122 4.119222 5.314162 19 C 8.226469 11.552891 12.341597 8.007670 9.090556 20 C 4.004635 7.603487 9.555816 4.787697 5.998806 21 C 4.728026 8.694412 10.911543 6.119775 7.005255 22 C 6.105015 9.920072 11.710654 7.000580 7.900417 23 C 6.798422 10.192380 11.298674 6.794745 7.926838 24 C 6.321960 9.281545 9.993185 5.621537 7.048167 25 C 5.002976 7.961675 9.052930 4.486333 6.034365 26 C 5.280006 2.385439 3.633930 2.362675 3.009362 27 C 6.458809 3.638645 2.355012 2.656094 3.629535 28 C 7.625619 4.093231 1.347700 4.044793 4.641418 29 C 7.854785 3.629996 2.357000 4.958125 5.122029 30 C 6.921669 2.353772 3.618482 4.807752 4.700722 31 C 5.597117 1.365809 4.075394 3.691068 3.682926 32 H 8.022124 6.959595 6.731545 4.735981 3.132041 33 H 6.825142 3.464082 4.817689 4.211035 2.141397 34 H 4.202178 4.795689 5.765993 0.975183 3.148307 35 H 2.855775 2.270715 6.238109 3.366146 4.146267 36 H 2.465130 7.208085 10.669498 6.087297 6.837071 37 H 4.452924 8.704289 11.436745 6.630593 7.276164 38 H 6.804134 10.781582 12.757148 8.026220 8.756621 39 H 7.145979 9.723054 9.834026 5.795562 7.359310 40 H 4.941522 7.344907 8.046599 3.621360 5.524570 41 H 6.616621 4.527158 2.594895 2.261663 3.733976 42 H 8.889271 4.520054 2.593329 6.000611 6.085442 43 H 7.344614 2.558532 4.520388 5.773906 5.432863 44 H 4.161987 2.311755 6.128556 3.369091 2.081805 45 H 3.523212 3.838511 6.769802 2.740157 2.043210 46 H 4.241808 4.673013 5.547644 2.586176 5.150442 47 H 3.504375 4.421802 6.632315 3.930697 5.970083 48 H 4.638254 3.520385 4.928479 3.329996 5.261118 6 7 8 9 10 6 N 0.000000 7 N 2.273581 0.000000 8 N 4.407441 6.388538 0.000000 9 N 9.063522 11.129601 7.648872 0.000000 10 C 1.324943 1.364652 5.690024 9.805202 0.000000 11 C 2.218036 1.321875 5.637160 11.241576 2.093288 12 C 2.437763 3.611282 3.354291 9.995573 3.476989 13 C 3.305632 4.371151 2.976426 10.014192 4.269247 14 C 4.620593 5.881173 2.483873 10.070197 5.720326 15 C 5.734415 6.879142 3.188671 10.395443 6.743939 16 C 4.707769 6.420015 1.304173 8.912797 5.971332 17 C 6.006928 8.039384 2.312486 7.784783 7.330640 18 C 5.197926 7.332896 1.385093 6.880175 6.502024 19 C 8.131448 10.261160 6.502464 1.163422 8.961893 20 C 5.551500 7.795681 2.467551 5.407883 6.767691 21 C 6.475264 8.745747 3.743706 4.842451 7.654574 22 C 7.180649 9.442231 4.889070 3.517078 8.245074 23 C 7.081494 9.284190 5.102110 2.596151 8.037484 24 C 6.239754 8.387814 4.255144 3.521023 7.188536 25 C 5.420892 7.603129 2.870913 4.846649 6.511112 26 C 4.042251 4.308613 4.446129 11.366573 4.634028 27 C 4.400415 4.340152 5.229764 11.565105 4.713274 28 C 5.483701 4.902862 6.583358 12.890456 5.558133 29 C 6.181313 5.404158 7.244737 13.964914 6.257874 30 C 5.932520 5.374310 6.705886 13.810785 6.197738 31 C 4.931647 4.848969 5.367516 12.575593 5.437303 32 H 2.102944 2.154305 6.307147 9.482518 1.081129 33 H 3.245755 2.150436 6.132093 12.194870 3.153665 34 H 3.136709 4.873007 1.995279 8.164374 4.235022 35 H 5.116655 6.150725 3.325905 10.966077 6.165017 36 H 6.872548 8.934649 3.354215 7.738036 8.185352 37 H 6.866969 9.104188 4.086564 5.645284 8.080290 38 H 8.019879 10.268874 5.849396 3.494917 9.057426 39 H 6.481134 8.498131 4.892955 3.502667 7.295222 40 H 4.999409 7.061470 2.517762 5.661064 6.057445 41 H 4.178026 4.367615 4.992675 10.777804 4.484168 42 H 7.123086 6.118664 8.320394 14.970619 7.074979 43 H 6.728147 6.071788 7.453700 14.708358 6.978984 44 H 3.270903 3.998620 4.063826 10.921772 4.142447 45 H 2.510564 4.205015 2.734086 9.157654 3.752648 46 H 5.600024 6.861733 3.005001 9.668291 6.583624 47 H 6.637771 7.884459 3.487385 10.582531 7.714395 48 H 6.081846 6.880426 4.192793 11.354014 6.944493 11 12 13 14 15 11 C 0.000000 12 C 2.537103 0.000000 13 C 3.347266 1.560902 0.000000 14 C 4.789370 2.564190 1.573180 0.000000 15 C 5.858940 3.936653 2.566860 1.540614 0.000000 16 C 5.450390 2.972945 2.529656 1.507691 2.492850 17 C 7.220912 4.778746 4.830783 3.932081 4.708235 18 C 6.652706 4.362967 4.280188 3.685129 4.376895 19 C 10.284684 8.918972 8.930345 8.938670 9.294524 20 C 7.337490 5.325615 5.285009 4.945255 5.505857 21 C 8.346621 6.378832 6.538805 6.165831 6.802707 22 C 9.205942 7.449959 7.601262 7.362802 7.917015 23 C 9.175035 7.630319 7.629770 7.559565 7.964021 24 C 8.262554 6.772488 6.586281 6.604490 6.893197 25 C 7.299861 5.577705 5.331389 5.240878 5.582572 26 C 3.241057 2.519112 1.528204 2.548404 3.021086 27 C 3.595462 3.579874 2.542330 3.645706 3.699848 28 C 4.246412 4.715327 3.818012 4.796905 4.710262 29 C 4.585224 5.072364 4.360216 5.148672 5.158200 30 C 4.306448 4.386887 3.855358 4.438995 4.693962 31 C 3.643502 3.108951 2.564276 3.132880 3.653933 32 H 3.135951 4.463433 5.196655 6.621797 7.587613 33 H 1.080768 2.873336 3.536386 4.856433 5.871255 34 H 4.268351 2.627122 1.934515 2.542986 3.137560 35 H 4.934813 2.773248 2.174988 1.092669 2.162324 36 H 8.144440 5.735903 5.889642 4.969860 5.710472 37 H 8.618758 6.545888 6.838267 6.337085 7.084504 38 H 10.055629 8.316796 8.566789 8.297028 8.898163 39 H 8.484245 7.220333 6.920158 7.075902 7.230652 40 H 6.729221 5.081880 4.605466 4.609554 4.805549 41 H 3.862673 3.821749 2.738220 3.893447 3.849383 42 H 5.410343 6.117255 5.443420 6.201416 6.127868 43 H 4.977471 5.063130 4.699989 5.107098 5.406246 44 H 2.766658 1.091129 2.192066 2.835521 4.255817 45 H 3.325291 1.090246 2.185451 2.754714 4.194367 46 H 5.999379 4.215919 2.773693 2.168125 1.091679 47 H 6.828011 4.737526 3.522131 2.180270 1.093276 48 H 5.832545 4.259777 2.828263 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239346 1.373357 0.000000 19 C 7.758816 6.635280 5.716772 0.000000 20 C 3.605479 2.543499 1.472415 4.244472 0.000000 21 C 4.739999 3.041681 2.509731 3.728041 1.405667 22 C 5.996031 4.422626 3.783615 2.459264 2.430315 23 C 6.343033 5.227375 4.284057 1.432732 2.811744 24 C 5.549450 4.957945 3.771888 2.460846 2.429819 25 C 4.162839 3.774359 2.491678 3.730491 1.405259 26 C 3.876213 6.263687 5.776291 10.311008 6.779808 27 C 4.903553 7.279310 6.601146 10.574730 7.415967 28 C 6.160158 8.572636 7.957321 11.920191 8.801655 29 C 6.600748 9.015223 8.588252 12.954880 9.583138 30 C 5.880934 8.223030 7.978077 12.750046 9.107334 31 C 4.529798 6.853316 6.614057 11.494388 7.765741 32 H 6.754195 7.927605 7.009355 8.734840 7.060572 33 H 5.728124 7.641446 7.205282 11.208637 8.040095 34 H 2.513001 4.260475 3.235796 7.105533 3.817637 35 H 2.123482 4.279261 4.344735 9.821026 5.712838 36 H 3.505886 1.079785 2.212418 6.628457 2.942838 37 H 4.851051 2.753390 2.735400 4.592859 2.164140 38 H 6.887011 5.087427 4.658455 2.677261 3.413850 39 H 6.187880 5.896871 4.641168 2.680515 3.412981 40 H 3.776488 4.041784 2.689431 4.604380 2.152912 41 H 4.935827 7.197936 6.344251 9.830998 6.973423 42 H 7.666971 10.083781 9.667144 13.976268 10.656425 43 H 6.514796 8.766278 8.664331 13.629462 9.868487 44 H 3.383680 5.123844 4.980999 9.829526 6.085384 45 H 2.562655 3.914103 3.504167 8.066813 4.427392 46 H 2.773467 4.833445 4.219228 8.604551 5.113010 47 H 2.706065 4.527623 4.430326 9.473106 5.615177 48 H 3.444869 5.739217 5.430056 10.269162 6.550556 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405496 0.000000 24 C 2.791986 2.428445 1.404406 0.000000 25 C 2.418041 2.793554 2.419384 1.388884 0.000000 26 C 8.056568 9.095818 9.049565 7.933878 6.723973 27 C 8.749970 9.656597 9.412083 8.184940 7.101102 28 C 10.136376 11.045091 10.780452 9.534961 8.474013 29 C 10.879636 11.888258 11.752347 10.563483 9.421121 30 C 10.338553 11.446485 11.473111 10.378469 9.147770 31 C 8.974802 10.105412 10.189650 9.143747 7.881643 32 H 7.855994 8.274772 7.956362 7.160428 6.680890 33 H 9.078700 10.023387 10.049041 9.118120 8.074486 34 H 5.151009 6.029285 5.858521 4.725039 3.545894 35 H 6.823452 8.092381 8.418691 7.550254 6.173347 36 H 2.939032 4.264732 5.292397 5.299074 4.298839 37 H 1.084972 2.135692 3.395996 3.876674 3.406119 38 H 2.150586 1.084555 2.158758 3.410029 3.878069 39 H 3.876539 3.410334 2.157938 1.084567 2.150664 40 H 3.398993 3.877039 3.402010 2.146147 1.083502 41 H 8.325519 9.117224 8.739808 7.459874 6.478172 42 H 11.958599 12.956585 12.793307 11.585368 10.464581 43 H 11.051280 12.211791 12.323780 11.277165 10.013797 44 H 7.057163 8.207319 8.512195 7.725126 6.493747 45 H 5.382598 6.473541 6.758670 6.023281 4.835771 46 H 6.474230 7.459774 7.337267 6.172038 4.942065 47 H 6.820085 7.975190 8.127859 7.152720 5.839829 48 H 7.862420 8.963526 8.961327 7.839372 6.557082 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435900 1.389667 0.000000 30 C 2.450530 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398748 1.387514 32 H 5.608551 5.552719 6.370257 7.159486 7.203447 33 H 3.046358 3.482168 3.863974 3.894162 3.497796 34 H 3.210470 3.628374 5.017538 5.901055 5.656545 35 H 2.760788 4.045457 5.002281 5.054819 4.096386 36 H 7.316630 8.353900 9.641780 10.052979 9.215754 37 H 8.362659 9.194828 10.565022 11.193209 10.528549 38 H 10.075394 10.680507 12.069512 12.882121 12.394499 39 H 8.152720 8.219603 9.519399 10.642538 10.599093 40 H 5.901609 6.164412 7.518418 8.516701 8.335123 41 H 2.150438 1.081448 2.148979 3.409430 3.876812 42 H 3.915763 3.409221 2.147428 1.083646 2.170200 43 H 3.415505 3.878816 3.388966 2.170861 1.083973 44 H 2.735104 3.975671 4.905526 4.957432 4.026882 45 H 3.466033 4.490316 5.710143 6.129014 5.425068 46 H 3.341335 3.693078 4.797915 5.510365 5.281667 47 H 4.030023 4.760410 5.691284 6.022918 5.463812 48 H 2.684622 3.214297 3.975773 4.304623 3.919455 31 32 33 34 35 31 C 0.000000 32 H 6.478398 0.000000 33 H 3.043920 4.167445 0.000000 34 H 4.450260 4.861895 4.851571 0.000000 35 H 2.821438 7.141196 4.800988 3.538620 0.000000 36 H 7.849405 8.732339 8.573253 5.297263 5.226274 37 H 9.145051 8.351221 9.286660 5.692340 6.842774 38 H 11.039603 9.045894 10.877701 7.055937 8.965070 39 H 9.438784 7.171892 9.364055 4.994207 8.083569 40 H 7.124739 6.294885 7.463480 2.745875 5.624385 41 H 3.373394 5.179419 4.030148 3.191450 4.534356 42 H 3.394536 7.931565 4.656347 6.953835 6.063540 43 H 2.135925 8.004533 4.045254 6.574025 4.562395 44 H 2.793718 5.177805 2.739607 3.623323 2.602768 45 H 4.102849 4.600607 3.820596 2.524050 3.065572 46 H 4.280452 7.318519 6.165918 2.697534 3.063260 47 H 4.465689 8.553267 6.812674 3.957113 2.528874 48 H 3.114167 7.831506 5.680806 3.791750 2.480235 36 37 38 39 40 36 H 0.000000 37 H 2.317093 0.000000 38 H 4.726803 2.461827 0.000000 39 H 6.313682 4.961177 4.304435 0.000000 40 H 4.768558 4.301879 4.961563 2.477188 0.000000 41 H 8.273634 8.881430 10.163162 7.390474 5.495410 42 H 11.117521 12.276752 13.954861 11.624437 9.541318 43 H 9.708814 11.156384 13.127305 11.551993 9.245032 44 H 6.014494 7.081051 9.019290 8.232578 6.046578 45 H 4.819633 5.503991 7.300513 6.585108 4.514015 46 H 5.847140 6.912978 8.486615 6.394378 4.059232 47 H 5.423603 7.010720 8.907442 7.566704 5.176929 48 H 6.739539 8.146676 9.955358 8.100079 5.714694 41 42 43 44 45 41 H 0.000000 42 H 4.290665 0.000000 43 H 4.960190 2.535914 0.000000 44 H 4.464161 5.954498 4.501011 0.000000 45 H 4.570541 7.184631 6.069111 1.775147 0.000000 46 H 3.531445 6.473028 6.116005 4.770351 4.395231 47 H 4.927675 6.944877 6.045169 4.950751 4.850767 48 H 3.565351 5.207892 4.621210 4.449629 4.754611 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319805 0.0727038 0.0650474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2316952370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1730560421 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000036 -0.000047 0.000048 Rot= 1.000000 0.000002 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000495 -0.000000319 -0.000000315 2 9 -0.000000134 -0.000000410 -0.000000152 3 9 0.000000674 0.000000366 0.000000190 4 8 0.000000117 0.000000135 0.000000029 5 7 -0.000001130 0.000001008 -0.000000676 6 7 0.000000672 0.000000238 0.000000671 7 7 -0.000000379 0.000000639 -0.000000061 8 7 0.000000160 -0.000000110 -0.000000138 9 7 -0.000000284 0.000000453 0.000000288 10 6 -0.000000990 -0.000000103 0.000000898 11 6 -0.000000431 -0.000000302 0.000000722 12 6 -0.000000207 -0.000000153 -0.000000172 13 6 0.000000539 -0.000000382 0.000000488 14 6 -0.000000023 -0.000000583 -0.000000383 15 6 0.000000416 -0.000000313 -0.000000364 16 6 0.000000098 -0.000000432 -0.000000011 17 6 -0.000000305 -0.000000543 -0.000000259 18 6 0.000000132 -0.000000053 -0.000000599 19 6 0.000000061 0.000000183 0.000000475 20 6 -0.000000176 -0.000000115 0.000000034 21 6 -0.000000196 -0.000000053 -0.000000005 22 6 -0.000000155 -0.000000085 -0.000000021 23 6 -0.000000389 0.000000296 0.000000229 24 6 0.000000034 0.000000191 0.000000163 25 6 0.000000055 -0.000000019 0.000000002 26 6 0.000000069 0.000000311 -0.000000487 27 6 0.000000241 0.000000229 0.000000099 28 6 0.000000277 0.000000272 0.000000092 29 6 0.000000529 0.000000069 -0.000000065 30 6 0.000000327 -0.000000224 -0.000000020 31 6 0.000000284 -0.000000061 0.000000015 32 1 -0.000000480 0.000000618 0.000000536 33 1 -0.000000583 0.000000222 0.000000070 34 1 0.000000021 0.000000074 -0.000000032 35 1 0.000000048 -0.000000036 -0.000000353 36 1 -0.000000192 -0.000000608 -0.000000321 37 1 -0.000000418 -0.000000206 -0.000000266 38 1 -0.000000373 -0.000000071 0.000000045 39 1 0.000000200 0.000000352 0.000000298 40 1 0.000000148 0.000000150 0.000000041 41 1 0.000000459 0.000000224 0.000000320 42 1 0.000000407 0.000000128 -0.000000023 43 1 0.000000056 -0.000000157 -0.000000204 44 1 -0.000000237 0.000000067 -0.000000244 45 1 -0.000000372 -0.000000202 0.000000100 46 1 0.000000728 -0.000000153 -0.000000053 47 1 0.000000572 -0.000000320 -0.000000322 48 1 0.000000627 -0.000000212 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001130 RMS 0.000000357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000902 RMS 0.000000141 Search for a local minimum. Step number 19 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -8.32D-11 DEPred=-8.70D-11 R= 9.57D-01 Trust test= 9.57D-01 RLast= 3.17D-04 DXMaxT set to 3.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00219 0.00243 0.00286 0.00421 0.00718 Eigenvalues --- 0.00786 0.00956 0.01105 0.01351 0.01552 Eigenvalues --- 0.01741 0.01863 0.01935 0.02021 0.02027 Eigenvalues --- 0.02085 0.02092 0.02099 0.02128 0.02130 Eigenvalues --- 0.02131 0.02160 0.02168 0.02169 0.02185 Eigenvalues --- 0.02199 0.02212 0.02218 0.02228 0.02270 Eigenvalues --- 0.02369 0.02406 0.02495 0.03395 0.04437 Eigenvalues --- 0.04752 0.04790 0.05146 0.05477 0.05556 Eigenvalues --- 0.05588 0.05845 0.06194 0.06970 0.07461 Eigenvalues --- 0.07641 0.07713 0.08342 0.09693 0.13174 Eigenvalues --- 0.15171 0.15766 0.15890 0.15986 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16010 Eigenvalues --- 0.16012 0.16077 0.16125 0.17168 0.18025 Eigenvalues --- 0.19100 0.19868 0.20801 0.22032 0.22276 Eigenvalues --- 0.22662 0.22933 0.23488 0.23603 0.23883 Eigenvalues --- 0.23939 0.24265 0.24702 0.24839 0.24926 Eigenvalues --- 0.25006 0.25119 0.25301 0.25323 0.25855 Eigenvalues --- 0.26625 0.27958 0.28931 0.29668 0.30220 Eigenvalues --- 0.31721 0.32673 0.34237 0.34282 0.34412 Eigenvalues --- 0.34577 0.34942 0.34980 0.35323 0.35336 Eigenvalues --- 0.35386 0.35398 0.35450 0.35541 0.35633 Eigenvalues --- 0.35760 0.35804 0.35939 0.36293 0.37832 Eigenvalues --- 0.38892 0.40119 0.40687 0.41251 0.41883 Eigenvalues --- 0.42520 0.44739 0.44827 0.44892 0.45574 Eigenvalues --- 0.45924 0.46092 0.46326 0.46582 0.47132 Eigenvalues --- 0.47375 0.47682 0.48883 0.49318 0.51497 Eigenvalues --- 0.52082 0.52421 0.52773 0.55475 0.56976 Eigenvalues --- 0.60914 0.63305 1.25522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.21030757D-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: 0.35992 0.64008 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00000 -0.00001 0.00000 -0.00000 3.31650 R2 3.26913 0.00000 -0.00000 0.00000 0.00000 3.26913 R3 2.58100 0.00000 0.00000 -0.00000 0.00000 2.58100 R4 2.54678 0.00000 -0.00000 0.00000 0.00000 2.54679 R5 2.66330 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 -0.00000 0.00000 -0.00000 -0.00000 1.84283 R7 2.57169 0.00000 -0.00001 0.00001 0.00000 2.57169 R8 2.55923 -0.00000 0.00000 -0.00000 -0.00000 2.55923 R9 2.73528 -0.00000 -0.00000 0.00000 0.00000 2.73528 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57882 0.00000 -0.00000 0.00000 0.00000 2.57882 R12 2.49798 0.00000 -0.00000 0.00000 -0.00000 2.49798 R13 2.46453 -0.00000 0.00000 -0.00000 0.00000 2.46453 R14 2.61745 -0.00000 -0.00000 -0.00000 -0.00000 2.61744 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.04304 0.00000 -0.00000 0.00000 -0.00000 2.04304 R17 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R18 2.94968 0.00000 0.00000 -0.00000 -0.00000 2.94968 R19 2.06194 0.00000 -0.00000 0.00000 0.00000 2.06194 R20 2.06027 0.00000 0.00000 -0.00000 0.00000 2.06027 R21 2.97288 0.00000 0.00000 -0.00000 0.00000 2.97288 R22 2.88789 0.00000 -0.00000 0.00000 0.00000 2.88789 R23 2.91134 0.00000 -0.00000 -0.00000 -0.00000 2.91134 R24 2.84912 0.00000 -0.00000 -0.00000 -0.00000 2.84912 R25 2.06485 0.00000 0.00000 -0.00000 -0.00000 2.06484 R26 2.06297 0.00000 -0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59527 0.00000 -0.00000 0.00000 0.00000 2.59527 R30 2.04050 0.00000 0.00000 -0.00000 0.00000 2.04050 R31 2.78246 0.00000 0.00000 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D116 3.13813 0.00000 -0.00000 0.00001 0.00000 3.13813 D117 -0.00035 0.00000 -0.00000 0.00000 0.00000 -0.00035 D118 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D119 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D120 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D121 3.13343 0.00000 -0.00000 0.00000 -0.00000 3.13343 D122 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00150 D123 -0.00814 0.00000 -0.00000 0.00000 -0.00000 -0.00814 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000521 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-8.011311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012837 7.924384 6.660132 2 9 0 -2.047335 10.794596 2.836738 3 9 0 2.376564 9.523793 -0.064616 4 8 0 1.081049 8.395015 4.428881 5 7 0 1.118295 11.148974 5.103246 6 7 0 2.119168 10.854317 5.976991 7 7 0 2.779816 12.463109 4.512578 8 7 0 -0.512589 7.355226 6.483320 9 7 0 3.788957 4.319976 12.032122 10 6 0 3.084715 11.670565 5.580841 11 6 0 1.538774 12.101058 4.236743 12 6 0 -0.117565 10.395740 5.122927 13 6 0 -0.068493 9.165840 4.163056 14 6 0 -1.364868 8.293871 4.347396 15 6 0 -1.341903 7.065309 3.418097 16 6 0 -1.496074 7.845199 5.780787 17 6 0 -2.218990 7.247935 8.040330 18 6 0 -0.892248 7.016377 7.771543 19 6 0 2.999875 4.781345 11.312374 20 6 0 0.106375 6.451579 8.694453 21 6 0 -0.134406 6.378026 10.077390 22 6 0 0.807473 5.830365 10.936992 23 6 0 2.025032 5.346958 10.427792 24 6 0 2.280094 5.425283 9.048965 25 6 0 1.329634 5.971739 8.196315 26 6 0 0.045856 9.656479 2.720279 27 6 0 1.172544 9.349256 1.951805 28 6 0 1.280204 9.835463 0.654518 29 6 0 0.300907 10.631968 0.073373 30 6 0 -0.828012 10.946901 0.829178 31 6 0 -0.932498 10.457541 2.123321 32 1 0 4.041267 11.700787 6.083768 33 1 0 0.914567 12.485590 3.442664 34 1 0 0.968405 8.011558 5.318405 35 1 0 -2.228172 8.916166 4.099644 36 1 0 -2.765653 7.040937 8.948210 37 1 0 -1.058021 6.769497 10.490729 38 1 0 0.614143 5.780848 12.003027 39 1 0 3.220616 5.055733 8.655093 40 1 0 1.525122 6.026264 7.131990 41 1 0 1.961840 8.743126 2.375066 42 1 0 0.426982 10.992417 -0.940762 43 1 0 -1.626484 11.563828 0.433147 44 1 0 -0.946148 11.052346 4.852962 45 1 0 -0.255036 10.056696 6.149956 46 1 0 -0.444969 6.473764 3.611353 47 1 0 -2.223079 6.440152 3.585309 48 1 0 -1.332255 7.379113 2.371527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877361 0.000000 3 F 8.765043 5.440927 0.000000 4 O 4.686136 4.252022 4.810822 0.000000 5 N 5.467003 3.909457 5.561587 2.835568 0.000000 6 N 5.948837 5.217710 6.191733 3.085856 1.360882 7 N 7.665953 5.375292 5.454621 4.409332 2.199203 8 N 2.570300 5.242353 7.478325 2.800279 4.353953 9 N 9.386929 12.670363 13.244079 9.041459 10.088457 10 C 7.237325 5.885181 6.081224 4.008855 2.089727 11 C 6.635856 4.065345 5.083884 3.739142 1.354287 12 C 4.105265 3.018238 5.821647 2.433367 1.447445 13 C 4.055338 2.885789 4.896901 1.409355 2.495044 14 C 2.863751 3.000246 5.914125 2.449363 3.858630 15 C 3.747109 3.839687 5.656892 2.942873 5.056543 16 C 1.755018 4.203600 7.209975 2.961674 4.267191 17 C 1.729948 6.299653 9.591078 5.024799 5.914561 18 C 2.560588 6.321509 8.853116 4.119215 5.314175 19 C 8.226466 11.552918 12.341605 8.007683 9.090672 20 C 4.004634 7.603492 9.555812 4.787697 5.998855 21 C 4.728027 8.694391 10.911512 6.119741 7.005235 22 C 6.105015 9.920062 11.710629 7.000556 7.900430 23 C 6.798420 10.192401 11.298679 6.794755 7.926938 24 C 6.321957 9.281590 9.993219 5.621583 7.048341 25 C 5.002973 7.961717 9.052962 4.486382 6.034526 26 C 5.279981 2.385439 3.633930 2.362676 3.009352 27 C 6.458794 3.638645 2.355012 2.656097 3.629533 28 C 7.625603 4.093231 1.347701 4.044795 4.641412 29 C 7.854763 3.629996 2.357000 4.958128 5.122016 30 C 6.921639 2.353772 3.618482 4.807753 4.700702 31 C 5.597084 1.365809 4.075395 3.691069 3.682905 32 H 8.022081 6.959558 6.731505 4.735997 3.132041 33 H 6.825042 3.464025 4.817747 4.211074 2.141397 34 H 4.202156 4.795691 5.765993 0.975182 3.148355 35 H 2.855772 2.270712 6.238098 3.366145 4.146262 36 H 2.465132 7.208052 10.669489 6.087279 6.837014 37 H 4.452925 8.704237 11.436688 6.630530 7.276067 38 H 6.804135 10.781558 12.757106 8.026180 8.756593 39 H 7.145975 9.723122 9.834088 5.795638 7.359548 40 H 4.941517 7.344973 8.046663 3.621461 5.524805 41 H 6.616611 4.527157 2.594896 2.261666 3.733984 42 H 8.889250 4.520053 2.593331 6.000614 6.085430 43 H 7.344581 2.558531 4.520388 5.773906 5.432839 44 H 4.161876 2.311753 6.128577 3.369091 2.081803 45 H 3.523138 3.838521 6.769801 2.740147 2.043211 46 H 4.241851 4.673028 5.547655 2.586173 5.150449 47 H 3.504454 4.421813 6.632308 3.930695 5.970085 48 H 4.638298 3.520410 4.928467 3.329984 5.261116 6 7 8 9 10 6 N 0.000000 7 N 2.273581 0.000000 8 N 4.407511 6.388601 0.000000 9 N 9.063687 11.129803 7.648873 0.000000 10 C 1.324943 1.364652 5.690098 9.805414 0.000000 11 C 2.218036 1.321875 5.637208 11.241730 2.093288 12 C 2.437764 3.611282 3.354316 9.995638 3.476989 13 C 3.305628 4.371157 2.976436 10.014216 4.269248 14 C 4.620603 5.881177 2.483868 10.070192 5.720335 15 C 5.734417 6.879150 3.188637 10.395384 6.743945 16 C 4.707788 6.420022 1.304174 8.912797 5.971351 17 C 6.006911 8.039349 2.312487 7.784779 7.330622 18 C 5.197964 7.332926 1.385092 6.880173 6.502067 19 C 8.131602 10.261343 6.502464 1.163422 8.962088 20 C 5.551580 7.795759 2.467551 5.407881 6.767784 21 C 6.475265 8.745745 3.743700 4.842450 7.654584 22 C 7.180686 9.442274 4.889066 3.517078 8.245127 23 C 7.081631 9.284345 5.102110 2.596151 8.037653 24 C 6.239978 8.388058 4.255149 3.521022 7.188800 25 C 5.421101 7.603344 2.870919 4.846649 6.511346 26 C 4.042229 4.308602 4.446133 11.366596 4.634007 27 C 4.400390 4.340157 5.229766 11.565122 4.713255 28 C 5.483670 4.902855 6.583358 12.890473 5.558103 29 C 6.181280 5.404129 7.244738 13.964935 6.257833 30 C 5.932488 5.374266 6.705888 13.810810 6.197694 31 C 4.931620 4.848931 5.367520 12.575619 5.437266 32 H 2.102944 2.154305 6.307229 9.482771 1.081129 33 H 3.245755 2.150436 6.132128 12.195005 3.153666 34 H 3.136762 4.873077 1.995280 8.164392 4.235088 35 H 5.116662 6.150712 3.325908 10.966085 6.165016 36 H 6.872517 8.934596 3.354215 7.738027 8.185317 37 H 6.866886 9.104093 4.086552 5.645285 8.080206 38 H 8.019869 10.268865 5.849390 3.494916 9.057426 39 H 6.481434 8.498468 4.892964 3.502667 7.295580 40 H 4.999701 7.061767 2.517774 5.661065 6.057766 41 H 4.178007 4.367644 4.992676 10.777817 4.484165 42 H 7.123052 6.118634 8.320393 14.970640 7.074937 43 H 6.728114 6.071733 7.453702 14.708386 6.978935 44 H 3.270905 3.998615 4.063832 10.921830 4.142445 45 H 2.510570 4.205016 2.734118 9.157713 3.752652 46 H 5.600026 6.861757 3.004953 9.668210 6.583638 47 H 6.637779 7.884466 3.487348 10.582456 7.714405 48 H 6.081837 6.880425 4.192763 11.353952 6.944485 11 12 13 14 15 11 C 0.000000 12 C 2.537103 0.000000 13 C 3.347274 1.560901 0.000000 14 C 4.789369 2.564189 1.573182 0.000000 15 C 5.858947 3.936651 2.566860 1.540614 0.000000 16 C 5.450386 2.972932 2.529651 1.507690 2.492850 17 C 7.220863 4.778692 4.830761 3.932081 4.708255 18 C 6.652719 4.362957 4.280181 3.685125 4.376880 19 C 10.284822 8.919030 8.930366 8.938665 9.294468 20 C 7.337544 5.325631 5.285012 4.945250 5.505825 21 C 8.346603 6.378793 6.538777 6.165820 6.802691 22 C 9.205962 7.449945 7.601245 7.362792 7.916987 23 C 9.175152 7.630367 7.629786 7.559559 7.963970 24 C 8.262748 6.772590 6.586329 6.604490 6.893129 25 C 7.300035 5.577802 5.331437 5.240879 5.582506 26 C 3.241055 2.519113 1.528204 2.548402 3.021091 27 C 3.595481 3.579878 2.542331 3.645704 3.699847 28 C 4.246424 4.715331 3.818012 4.796901 4.710262 29 C 4.585215 5.072368 4.360217 5.148668 5.158203 30 C 4.306419 4.386889 3.855358 4.438991 4.693969 31 C 3.643472 3.108951 2.564277 3.132878 3.653943 32 H 3.135951 4.463433 5.196654 6.621809 7.587620 33 H 1.080768 2.873335 3.536397 4.856426 5.871261 34 H 4.268411 2.627140 1.934517 2.542975 3.137528 35 H 4.934796 2.773249 2.174987 1.092669 2.162326 36 H 8.144374 5.735839 5.889616 4.969862 5.710500 37 H 8.618656 6.545792 6.838207 6.337066 7.084506 38 H 10.055604 8.316754 8.566756 8.297015 8.898145 39 H 8.484516 7.220479 6.920232 7.075907 7.230568 40 H 6.729470 5.082034 4.605553 4.609561 4.805461 41 H 3.862711 3.821753 2.738220 3.893444 3.849377 42 H 5.410335 6.117261 5.443421 6.201411 6.127869 43 H 4.977431 5.063132 4.699989 5.107094 5.406254 44 H 2.766651 1.091129 2.192065 2.835508 4.255811 45 H 3.325290 1.090246 2.185450 2.754723 4.194369 46 H 5.999399 4.215916 2.773695 2.168125 1.091679 47 H 6.828013 4.737524 3.522132 2.180270 1.093276 48 H 5.832547 4.259778 2.828262 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446398 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758816 6.635276 5.716770 0.000000 20 C 3.605478 2.543498 1.472415 4.244471 0.000000 21 C 4.739994 3.041685 2.509730 3.728041 1.405667 22 C 5.996027 4.422627 3.783614 2.459264 2.430314 23 C 6.343033 5.227372 4.284056 1.432732 2.811743 24 C 5.549453 4.957939 3.771887 2.460846 2.429818 25 C 4.162843 3.774353 2.491677 3.730491 1.405259 26 C 3.876208 6.263669 5.776284 10.311026 6.779809 27 C 4.903551 7.279298 6.601140 10.574743 7.415966 28 C 6.160154 8.572623 7.957314 11.920204 8.801653 29 C 6.600742 9.015207 8.588244 12.954897 9.583137 30 C 5.880926 8.223009 7.978069 12.750066 9.107335 31 C 4.529791 6.853293 6.614050 11.494410 7.765743 32 H 6.754221 7.927599 7.009411 8.735073 7.060682 33 H 5.728109 7.641383 7.205281 11.208757 8.040134 34 H 2.512992 4.260455 3.235785 7.105548 3.817635 35 H 2.123482 4.279262 4.344737 9.821033 5.712842 36 H 3.505886 1.079785 2.212418 6.628449 2.942835 37 H 4.851040 2.753400 2.735398 4.592860 2.164139 38 H 6.887005 5.087431 4.658454 2.677261 3.413850 39 H 6.187886 5.896863 4.641167 2.680514 3.412981 40 H 3.776494 4.041774 2.689429 4.604381 2.152912 41 H 4.935826 7.197927 6.344245 9.831007 6.973421 42 H 7.666964 10.083765 9.667136 13.976285 10.656424 43 H 6.514787 8.766254 8.664322 13.629484 9.868488 44 H 3.383647 5.123766 4.980971 9.829575 6.085385 45 H 2.562651 3.914047 3.504158 8.066866 4.427409 46 H 2.773464 4.833459 4.219203 8.604473 5.112962 47 H 2.706070 4.527663 4.430316 9.473036 5.615144 48 H 3.444869 5.739236 5.430042 10.269104 6.550524 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405496 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056540 9.095800 9.049579 7.933921 6.724014 27 C 8.749940 9.656576 9.412092 8.184980 7.101141 28 C 10.136346 11.045069 10.780460 9.534998 8.474049 29 C 10.879608 11.888239 11.752359 10.563522 9.421157 30 C 10.338527 11.446469 11.473125 10.378510 9.147807 31 C 8.974777 10.105398 10.189666 9.143791 7.881683 32 H 7.856019 8.274845 7.956562 7.160731 6.681152 33 H 9.078671 10.023395 10.049140 9.118289 8.074635 34 H 5.150977 6.029264 5.858532 4.725084 3.545944 35 H 6.823449 8.092381 8.418697 7.550265 6.173358 36 H 2.939041 4.264735 5.292390 5.299061 4.298826 37 H 1.084972 2.135694 3.395997 3.876675 3.406120 38 H 2.150587 1.084555 2.158757 3.410029 3.878069 39 H 3.876540 3.410334 2.157938 1.084567 2.150665 40 H 3.398993 3.877040 3.402011 2.146148 1.083502 41 H 8.325488 9.117199 8.739814 7.459912 6.478211 42 H 11.958572 12.956566 12.793318 11.585406 10.464615 43 H 11.051256 12.211777 12.323797 11.277207 10.013834 44 H 7.057113 8.207295 8.512232 7.725212 6.493825 45 H 5.382555 6.473524 6.758715 6.023381 4.835870 46 H 6.474199 7.459729 7.337196 6.171945 4.941976 47 H 6.820083 7.975169 8.127798 7.152626 5.839740 48 H 7.862401 8.963495 8.961274 7.839304 6.557020 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435900 1.389667 0.000000 30 C 2.450529 2.795530 2.389639 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608526 5.552691 6.370216 7.159435 7.203397 33 H 3.046369 3.482212 3.864016 3.894177 3.497778 34 H 3.210471 3.628374 5.017538 5.901056 5.656545 35 H 2.760781 4.045448 5.002269 5.054806 4.096374 36 H 7.316609 8.353886 9.641766 10.052960 9.215730 37 H 8.362602 9.194770 10.564965 11.193153 10.528494 38 H 10.075360 10.680468 12.069474 12.882085 12.394467 39 H 8.152790 8.219671 9.519465 10.642604 10.599160 40 H 5.901685 6.164487 7.518485 8.516765 8.335187 41 H 2.150438 1.081448 2.148979 3.409430 3.876811 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735114 3.975686 4.905545 4.957452 4.026898 45 H 3.466034 4.490315 5.710144 6.129019 5.425075 46 H 3.341347 3.693088 4.797928 5.510380 5.281683 47 H 4.030025 4.760408 5.691280 6.022916 5.463814 48 H 2.684625 3.214288 3.975766 4.304625 3.919466 31 32 33 34 35 31 C 0.000000 32 H 6.478359 0.000000 33 H 3.043895 4.167445 0.000000 34 H 4.450261 4.861962 4.851625 0.000000 35 H 2.821429 7.141198 4.800960 3.538615 0.000000 36 H 7.849379 8.732318 8.573173 5.297242 5.226276 37 H 9.144996 8.351147 9.286552 5.692281 6.842764 38 H 11.039572 9.045910 10.877667 7.055901 8.965068 39 H 9.438852 7.172302 9.364296 4.994281 8.083585 40 H 7.124807 6.295233 7.463698 2.745982 5.624400 41 H 3.373393 5.179405 4.030208 3.191449 4.534348 42 H 3.394536 7.931511 4.656364 6.953835 6.063526 43 H 2.135925 8.004478 4.045217 6.574025 4.562383 44 H 2.793729 5.177805 2.739596 3.623333 2.602755 45 H 4.102856 4.600612 3.820593 2.524059 3.065592 46 H 4.280468 7.318532 6.165942 2.697492 3.063261 47 H 4.465694 8.553280 6.812671 3.957083 2.528876 48 H 3.114182 7.831496 5.680814 3.791716 2.480239 36 37 38 39 40 36 H 0.000000 37 H 2.317122 0.000000 38 H 4.726812 2.461829 0.000000 39 H 6.313665 4.961178 4.304435 0.000000 40 H 4.768539 4.301878 4.961564 2.477190 0.000000 41 H 8.273624 8.881372 10.163120 7.390543 5.495488 42 H 11.117503 12.276696 13.954825 11.624502 9.541379 43 H 9.708786 11.156331 13.127276 11.552059 9.245092 44 H 6.014404 7.080942 9.019237 8.232708 6.046705 45 H 4.819566 5.503887 7.300465 6.585248 4.514171 46 H 5.847162 6.912967 8.486580 6.394266 4.059114 47 H 5.423655 7.010753 8.907440 7.566581 5.176801 48 H 6.739566 8.146673 9.955336 8.099996 5.714614 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960189 2.535913 0.000000 44 H 4.464174 5.954520 4.501026 0.000000 45 H 4.570536 7.184636 6.069120 1.775147 0.000000 46 H 3.531450 6.473042 6.116021 4.770344 4.395223 47 H 4.927670 6.944873 6.045172 4.950740 4.850773 48 H 3.565334 5.207892 4.621225 4.449633 4.754616 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773161 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319812 0.0727030 0.0650475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2307369873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1720977860 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000024 0.000035 -0.000038 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000323 -0.000000569 -0.000000129 2 9 -0.000000143 -0.000000369 -0.000000184 3 9 0.000000538 0.000000387 0.000000276 4 8 0.000000336 0.000000233 -0.000000642 5 7 -0.000000590 0.000000342 -0.000000258 6 7 0.000000404 0.000000402 0.000000756 7 7 -0.000000345 0.000000287 -0.000000083 8 7 0.000000293 0.000000096 -0.000000241 9 7 -0.000000050 0.000000447 0.000000422 10 6 -0.000001217 0.000000168 0.000000739 11 6 -0.000000395 0.000000181 0.000000528 12 6 -0.000000346 0.000000249 -0.000000350 13 6 0.000000065 -0.000000366 0.000000187 14 6 0.000000067 -0.000000418 -0.000000115 15 6 0.000000424 -0.000000476 -0.000000327 16 6 0.000000122 -0.000000429 -0.000000408 17 6 0.000000143 -0.000000419 -0.000000477 18 6 -0.000000645 -0.000000284 0.000000101 19 6 -0.000000335 0.000000239 0.000000290 20 6 -0.000000074 -0.000000114 -0.000000111 21 6 -0.000000065 -0.000000169 -0.000000052 22 6 -0.000000152 -0.000000092 -0.000000014 23 6 -0.000000222 0.000000268 0.000000009 24 6 -0.000000080 0.000000285 0.000000297 25 6 0.000000103 -0.000000013 0.000000235 26 6 0.000000361 0.000000324 -0.000000282 27 6 0.000000267 0.000000116 0.000000320 28 6 0.000000416 0.000000280 -0.000000150 29 6 0.000000320 0.000000025 0.000000148 30 6 0.000000351 -0.000000117 -0.000000120 31 6 0.000000218 -0.000000206 -0.000000083 32 1 -0.000000440 0.000000585 0.000000510 33 1 -0.000000523 0.000000231 0.000000163 34 1 0.000000020 0.000000097 0.000000450 35 1 -0.000000048 -0.000000204 -0.000000359 36 1 -0.000000202 -0.000000604 -0.000000302 37 1 -0.000000525 -0.000000217 -0.000000253 38 1 -0.000000399 -0.000000088 0.000000040 39 1 0.000000175 0.000000395 0.000000312 40 1 0.000000141 0.000000163 0.000000017 41 1 0.000000473 0.000000226 0.000000277 42 1 0.000000523 0.000000161 -0.000000046 43 1 0.000000051 -0.000000144 -0.000000193 44 1 -0.000000216 -0.000000063 -0.000000233 45 1 -0.000000270 -0.000000341 0.000000077 46 1 0.000000668 -0.000000105 -0.000000096 47 1 0.000000517 -0.000000269 -0.000000315 48 1 0.000000610 -0.000000114 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001217 RMS 0.000000334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000628 RMS 0.000000117 Search for a local minimum. Step number 20 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.45D-10 DEPred=-8.01D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 2.29D-04 DXMaxT set to 3.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00221 0.00280 0.00282 0.00416 0.00720 Eigenvalues --- 0.00756 0.00951 0.01088 0.01355 0.01552 Eigenvalues --- 0.01742 0.01868 0.01938 0.02022 0.02027 Eigenvalues --- 0.02086 0.02092 0.02108 0.02128 0.02130 Eigenvalues --- 0.02133 0.02161 0.02168 0.02172 0.02186 Eigenvalues --- 0.02199 0.02213 0.02222 0.02228 0.02303 Eigenvalues --- 0.02401 0.02412 0.02571 0.03405 0.04431 Eigenvalues --- 0.04762 0.04839 0.05152 0.05445 0.05550 Eigenvalues --- 0.05587 0.05802 0.06210 0.07004 0.07245 Eigenvalues --- 0.07702 0.07724 0.08390 0.09720 0.13022 Eigenvalues --- 0.15311 0.15733 0.15897 0.15991 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16010 Eigenvalues --- 0.16021 0.16081 0.16138 0.17170 0.18174 Eigenvalues --- 0.19167 0.19751 0.20732 0.22041 0.22333 Eigenvalues --- 0.22649 0.22934 0.23418 0.23565 0.23769 Eigenvalues --- 0.23974 0.24315 0.24688 0.24845 0.24890 Eigenvalues --- 0.25008 0.25083 0.25233 0.25331 0.25863 Eigenvalues --- 0.26619 0.27980 0.28715 0.29340 0.30280 Eigenvalues --- 0.31739 0.32213 0.34199 0.34276 0.34429 Eigenvalues --- 0.34563 0.34876 0.35004 0.35279 0.35340 Eigenvalues --- 0.35386 0.35394 0.35449 0.35514 0.35593 Eigenvalues --- 0.35764 0.35812 0.35928 0.36054 0.37793 Eigenvalues --- 0.39305 0.40090 0.40625 0.41223 0.41859 Eigenvalues --- 0.42528 0.44710 0.44817 0.44852 0.45656 Eigenvalues --- 0.45850 0.46062 0.46129 0.46418 0.46777 Eigenvalues --- 0.47234 0.47582 0.47993 0.49825 0.51517 Eigenvalues --- 0.52249 0.52511 0.53484 0.55452 0.56402 Eigenvalues --- 0.60903 0.63592 1.25563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.07163654D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21183352D-03 Quartic linear search produced a step of -0.02403. Iteration 1 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00000 0.00000 0.00000 0.00000 3.31650 R2 3.26913 -0.00000 -0.00000 0.00000 0.00000 3.26913 R3 2.58100 0.00000 -0.00000 0.00000 0.00000 2.58100 R4 2.54679 -0.00000 -0.00000 0.00000 0.00000 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00000 0.00000 0.00000 0.00000 1.84283 R7 2.57169 0.00000 -0.00000 0.00000 0.00000 2.57170 R8 2.55923 -0.00000 0.00000 -0.00000 -0.00000 2.55923 R9 2.73528 0.00000 -0.00000 0.00000 0.00000 2.73528 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57882 0.00000 -0.00000 0.00000 0.00000 2.57882 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.46453 0.00000 -0.00000 0.00000 -0.00000 2.46453 R14 2.61744 0.00000 0.00000 0.00000 0.00000 2.61745 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R18 2.94968 0.00000 0.00000 0.00000 0.00000 2.94968 R19 2.06194 0.00000 -0.00000 0.00000 0.00000 2.06194 R20 2.06027 0.00000 -0.00000 0.00000 0.00000 2.06027 R21 2.97288 0.00000 -0.00000 0.00000 0.00000 2.97288 R22 2.88789 0.00000 -0.00000 0.00000 0.00000 2.88789 R23 2.91134 0.00000 0.00000 0.00000 0.00000 2.91134 R24 2.84912 0.00000 0.00000 0.00000 0.00000 2.84912 R25 2.06484 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 0.00000 -0.00000 0.00000 0.00000 2.06298 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59527 -0.00000 -0.00000 -0.00000 -0.00000 2.59527 R30 2.04050 0.00000 -0.00000 0.00000 0.00000 2.04050 R31 2.78246 0.00000 0.00000 0.00000 0.00000 2.78246 R32 2.70747 0.00000 -0.00000 0.00000 0.00000 2.70747 R33 2.65633 0.00000 0.00000 0.00000 0.00000 2.65633 R34 2.65555 0.00000 -0.00000 0.00000 0.00000 2.65555 R35 2.62256 0.00000 -0.00000 0.00000 0.00000 2.62256 R36 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R37 2.65600 -0.00000 0.00000 -0.00000 -0.00000 2.65600 R38 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R39 2.65394 -0.00000 -0.00000 -0.00000 -0.00000 2.65394 R40 2.62461 -0.00000 -0.00000 -0.00000 -0.00000 2.62461 R41 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.04752 0.00000 -0.00000 0.00000 0.00000 2.04752 R43 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R44 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 -0.00000 0.00000 0.00000 2.04364 R47 2.62609 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63539 0.00000 -0.00000 0.00000 0.00000 2.63539 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55631 0.00000 0.00000 -0.00000 -0.00000 1.55631 A2 1.86805 -0.00000 -0.00000 -0.00000 -0.00000 1.86805 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10197 0.00000 -0.00000 0.00000 0.00000 2.10197 A5 2.26482 -0.00000 0.00000 -0.00000 -0.00000 2.26482 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78651 -0.00000 0.00000 -0.00000 -0.00000 1.78651 A8 1.96732 -0.00000 0.00000 -0.00000 -0.00000 1.96732 A9 2.01421 0.00000 0.00000 0.00000 0.00000 2.01421 A10 2.12105 -0.00000 0.00000 0.00000 0.00000 2.12105 A11 2.14790 -0.00000 -0.00000 -0.00000 -0.00000 2.14790 A12 1.92894 0.00000 -0.00000 0.00000 0.00000 1.92894 A13 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95501 0.00000 -0.00000 0.00000 0.00000 1.95501 A16 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A17 1.85699 -0.00000 -0.00000 0.00000 0.00000 1.85699 A18 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A19 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A20 1.90123 0.00000 0.00000 0.00000 0.00000 1.90124 A21 1.91836 0.00000 -0.00000 0.00000 0.00000 1.91836 A22 1.92504 0.00000 -0.00000 0.00000 0.00000 1.92504 A23 1.86778 -0.00000 -0.00000 -0.00000 -0.00000 1.86778 A24 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91640 A25 1.90705 -0.00000 -0.00000 -0.00000 -0.00000 1.90705 A26 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A27 1.93803 -0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92630 0.00000 0.00000 -0.00000 -0.00000 1.92630 A29 1.88476 -0.00000 0.00000 -0.00000 -0.00000 1.88476 A30 1.91501 -0.00000 -0.00000 0.00000 -0.00000 1.91501 A31 1.90622 0.00000 -0.00000 0.00000 0.00000 1.90622 A32 1.89261 -0.00000 -0.00000 0.00000 0.00000 1.89262 A33 1.91514 -0.00000 -0.00000 -0.00000 -0.00000 1.91514 A34 1.93021 -0.00000 -0.00000 -0.00000 -0.00000 1.93021 A35 1.92716 -0.00000 -0.00000 -0.00000 -0.00000 1.92716 A36 1.90211 0.00000 0.00000 0.00000 0.00000 1.90211 A37 1.89434 0.00000 0.00000 0.00000 0.00000 1.89434 A38 1.89425 0.00000 -0.00000 0.00000 0.00000 1.89425 A39 1.98098 -0.00000 -0.00000 -0.00000 -0.00000 1.98098 A40 2.13902 0.00000 -0.00000 0.00000 0.00000 2.13902 A41 2.16315 0.00000 0.00000 -0.00000 -0.00000 2.16314 A42 1.93167 0.00000 0.00000 0.00000 0.00000 1.93167 A43 2.11000 0.00000 -0.00000 0.00000 0.00000 2.11000 A44 2.24122 -0.00000 0.00000 -0.00000 -0.00000 2.24122 A45 1.98841 0.00000 -0.00000 0.00000 0.00000 1.98841 A46 2.08392 0.00000 -0.00000 0.00000 0.00000 2.08392 A47 2.21080 -0.00000 0.00000 -0.00000 -0.00000 2.21080 A48 2.11831 -0.00000 0.00000 -0.00000 -0.00000 2.11831 A49 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A50 2.07144 -0.00000 -0.00000 -0.00000 -0.00000 2.07144 A51 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A52 2.09641 -0.00000 0.00000 -0.00000 -0.00000 2.09641 A53 2.07621 0.00000 -0.00000 0.00000 0.00000 2.07621 A54 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A55 2.10117 0.00000 -0.00000 0.00000 0.00000 2.10117 A56 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A57 2.09616 -0.00000 -0.00000 -0.00000 -0.00000 2.09616 A58 2.09973 0.00000 0.00000 -0.00000 -0.00000 2.09973 A59 2.08730 0.00000 -0.00000 0.00000 0.00000 2.08730 A60 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A61 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A62 2.09967 0.00000 -0.00000 0.00000 0.00000 2.09967 A63 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A64 2.08068 -0.00000 0.00000 -0.00000 -0.00000 2.08068 A65 2.09367 0.00000 -0.00000 0.00000 0.00000 2.09367 A66 2.10449 -0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13486 -0.00000 -0.00000 -0.00000 -0.00000 2.13486 A68 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 A69 2.09294 -0.00000 -0.00000 -0.00000 -0.00000 2.09294 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 0.00000 -0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 -0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 -0.00000 0.00000 0.00000 2.07451 A74 2.13692 -0.00000 0.00000 -0.00000 -0.00000 2.13692 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 -0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07922 0.00000 -0.00000 0.00000 0.00000 2.07922 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A81 2.08230 -0.00000 -0.00000 -0.00000 -0.00000 2.08230 A82 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 A83 2.15023 -0.00000 0.00000 -0.00000 -0.00000 2.15023 A84 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 A85 3.14451 -0.00000 -0.00000 -0.00000 -0.00000 3.14451 D1 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D2 3.13233 -0.00000 -0.00000 0.00000 0.00000 3.13233 D3 0.00741 -0.00000 -0.00000 -0.00000 -0.00000 0.00741 D4 -3.11019 0.00000 -0.00000 0.00000 0.00000 -3.11019 D5 1.16546 -0.00000 -0.00000 -0.00000 -0.00000 1.16545 D6 -0.95003 0.00000 -0.00000 -0.00000 -0.00000 -0.95003 D7 -3.04871 -0.00000 -0.00000 -0.00000 -0.00000 -3.04871 D8 0.01090 -0.00000 -0.00000 -0.00000 -0.00000 0.01089 D9 3.06182 -0.00000 -0.00000 -0.00000 -0.00000 3.06182 D10 -0.01325 0.00000 0.00000 0.00001 0.00001 -0.01325 D11 3.12866 0.00000 0.00000 0.00000 0.00000 3.12866 D12 -3.05311 0.00000 0.00000 0.00000 0.00000 -3.05311 D13 0.08880 0.00000 0.00000 0.00000 0.00000 0.08880 D14 -1.58484 0.00000 -0.00000 0.00000 0.00000 -1.58484 D15 2.55981 -0.00000 -0.00000 0.00000 0.00000 2.55981 D16 0.50870 -0.00000 -0.00000 0.00000 0.00000 0.50870 D17 1.44553 0.00000 -0.00000 0.00000 0.00000 1.44553 D18 -0.69301 0.00000 -0.00000 0.00000 0.00000 -0.69301 D19 -2.74412 -0.00000 -0.00000 0.00000 0.00000 -2.74411 D20 -0.00549 -0.00000 -0.00000 0.00000 0.00000 -0.00549 D21 3.12873 0.00000 0.00000 0.00000 0.00000 3.12874 D22 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D23 -3.13618 0.00000 -0.00000 0.00000 0.00000 -3.13618 D24 0.00909 -0.00000 -0.00000 -0.00000 -0.00000 0.00908 D25 -3.13284 -0.00000 -0.00000 -0.00000 -0.00000 -3.13284 D26 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D27 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13937 D28 0.01286 -0.00000 -0.00000 -0.00000 -0.00000 0.01285 D29 -3.13896 -0.00000 0.00000 -0.00000 -0.00000 -3.13896 D30 0.90719 -0.00000 -0.00000 -0.00000 -0.00000 0.90719 D31 3.02785 0.00000 -0.00000 0.00000 -0.00000 3.02785 D32 -1.13748 0.00000 -0.00000 0.00000 0.00000 -1.13748 D33 3.03723 -0.00000 -0.00000 -0.00000 -0.00000 3.03723 D34 -1.12530 -0.00000 -0.00000 -0.00000 -0.00000 -1.12530 D35 0.99257 0.00000 -0.00000 -0.00000 -0.00000 0.99256 D36 -1.15162 -0.00000 -0.00000 -0.00000 -0.00000 -1.15163 D37 0.96903 -0.00000 -0.00000 -0.00000 -0.00000 0.96903 D38 3.08689 0.00000 -0.00000 -0.00000 -0.00000 3.08689 D39 -1.01873 0.00000 -0.00000 0.00000 0.00000 -1.01873 D40 1.10891 0.00000 -0.00000 0.00000 0.00000 1.10891 D41 -3.10820 0.00000 -0.00000 0.00000 0.00000 -3.10820 D42 -3.13538 -0.00000 -0.00000 0.00000 0.00000 -3.13538 D43 -1.00774 -0.00000 -0.00000 0.00000 -0.00000 -1.00774 D44 1.05834 -0.00000 -0.00000 0.00000 0.00000 1.05834 D45 1.04294 -0.00000 -0.00000 0.00000 0.00000 1.04294 D46 -3.11260 -0.00000 -0.00000 0.00000 0.00000 -3.11260 D47 -1.04652 0.00000 -0.00000 0.00000 0.00000 -1.04652 D48 -0.03472 0.00000 -0.00000 0.00000 0.00000 -0.03471 D49 -3.14029 0.00000 -0.00000 0.00000 0.00000 -3.14029 D50 2.04164 0.00000 -0.00000 0.00000 0.00000 2.04164 D51 -1.06393 0.00000 -0.00000 0.00000 0.00000 -1.06393 D52 -2.13111 -0.00000 -0.00000 0.00000 0.00000 -2.13111 D53 1.04651 -0.00000 -0.00000 0.00000 0.00000 1.04651 D54 0.99663 0.00000 -0.00000 0.00000 0.00000 0.99663 D55 3.09555 0.00000 -0.00000 0.00000 0.00000 3.09555 D56 -1.09074 0.00000 -0.00000 0.00000 0.00000 -1.09073 D57 -1.13757 -0.00000 -0.00000 0.00000 0.00000 -1.13757 D58 0.96134 -0.00000 -0.00000 0.00000 0.00000 0.96135 D59 3.05824 -0.00000 -0.00000 0.00000 0.00000 3.05825 D60 3.07325 -0.00000 -0.00000 0.00000 0.00000 3.07325 D61 -1.11102 0.00000 -0.00000 0.00000 0.00000 -1.11102 D62 0.98588 -0.00000 -0.00000 0.00000 0.00000 0.98588 D63 2.35593 0.00000 0.00000 0.00000 0.00000 2.35593 D64 -0.79548 0.00000 0.00000 0.00000 0.00000 -0.79547 D65 -1.78608 -0.00000 0.00000 0.00000 0.00000 -1.78608 D66 1.34570 0.00000 0.00000 0.00000 0.00000 1.34570 D67 0.29466 0.00000 0.00000 0.00000 0.00000 0.29466 D68 -2.85675 0.00000 0.00000 0.00000 0.00000 -2.85674 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 3.13984 0.00000 -0.00000 0.00000 0.00000 3.13984 D71 3.10246 0.00000 0.00000 0.00000 0.00000 3.10246 D72 -0.02803 -0.00000 0.00000 -0.00000 -0.00000 -0.02803 D73 2.88353 -0.00000 0.00000 -0.00001 -0.00001 2.88353 D74 -0.25862 -0.00000 0.00000 -0.00001 -0.00001 -0.25863 D75 -0.26971 -0.00000 0.00000 -0.00001 -0.00001 -0.26971 D76 2.87132 -0.00000 0.00000 -0.00001 -0.00001 2.87132 D77 3.12911 0.00000 0.00000 -0.00000 -0.00000 3.12911 D78 -0.03346 0.00000 0.00000 -0.00000 -0.00000 -0.03346 D79 -0.01192 -0.00000 0.00000 -0.00000 -0.00000 -0.01192 D80 3.10869 0.00000 0.00000 -0.00000 -0.00000 3.10869 D81 -3.13228 -0.00000 -0.00000 -0.00000 -0.00000 -3.13228 D82 0.00290 -0.00000 -0.00000 -0.00000 -0.00000 0.00290 D83 0.00877 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-0.00000 -0.00000 -3.10853 D102 0.02069 -0.00000 0.00000 -0.00000 -0.00000 0.02069 D103 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D104 3.12810 0.00000 0.00000 0.00000 0.00000 3.12810 D105 -0.02575 -0.00000 -0.00000 -0.00000 -0.00000 -0.02575 D106 3.10602 -0.00000 -0.00000 -0.00000 -0.00000 3.10602 D107 -3.13251 -0.00000 -0.00000 -0.00000 -0.00000 -3.13252 D108 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D109 -3.14115 0.00000 -0.00000 0.00000 0.00000 -3.14114 D110 0.00229 0.00000 0.00000 0.00000 0.00000 0.00229 D111 0.01289 0.00000 0.00000 0.00000 0.00000 0.01289 D112 -3.12686 0.00000 0.00000 0.00000 0.00000 -3.12686 D113 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D115 -0.00152 -0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D116 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D117 -0.00035 -0.00000 -0.00000 0.00000 0.00000 -0.00035 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.13997 0.00000 0.00000 -0.00000 -0.00000 -3.13997 D120 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D121 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D122 0.00150 0.00000 0.00000 0.00000 0.00000 0.00150 D123 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-8.826590D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012840 7.924378 6.660131 2 9 0 -2.047334 10.794597 2.836740 3 9 0 2.376563 9.523792 -0.064617 4 8 0 1.081048 8.395012 4.428878 5 7 0 1.118295 11.148972 5.103249 6 7 0 2.119170 10.854314 5.976993 7 7 0 2.779816 12.463107 4.512579 8 7 0 -0.512590 7.355227 6.483319 9 7 0 3.788961 4.319985 12.032123 10 6 0 3.084715 11.670561 5.580841 11 6 0 1.538772 12.101059 4.236748 12 6 0 -0.117564 10.395737 5.122928 13 6 0 -0.068493 9.165839 4.163055 14 6 0 -1.364870 8.293870 4.347395 15 6 0 -1.341905 7.065308 3.418095 16 6 0 -1.496076 7.845197 5.780786 17 6 0 -2.218991 7.247931 8.040329 18 6 0 -0.892249 7.016375 7.771542 19 6 0 2.999876 4.781351 11.312375 20 6 0 0.106374 6.451579 8.694453 21 6 0 -0.134405 6.378031 10.077390 22 6 0 0.807474 5.830371 10.936993 23 6 0 2.025033 5.346961 10.427793 24 6 0 2.280093 5.425282 9.048965 25 6 0 1.329632 5.971736 8.196315 26 6 0 0.045856 9.656479 2.720278 27 6 0 1.172544 9.349255 1.951804 28 6 0 1.280204 9.835463 0.654517 29 6 0 0.300908 10.631971 0.073374 30 6 0 -0.828009 10.946906 0.829180 31 6 0 -0.932496 10.457543 2.123322 32 1 0 4.041269 11.700781 6.083766 33 1 0 0.914563 12.485594 3.442672 34 1 0 0.968406 8.011557 5.318403 35 1 0 -2.228173 8.916166 4.099643 36 1 0 -2.765653 7.040931 8.948209 37 1 0 -1.058019 6.769505 10.490729 38 1 0 0.614146 5.780857 12.003028 39 1 0 3.220615 5.055730 8.655093 40 1 0 1.525120 6.026257 7.131989 41 1 0 1.961839 8.743123 2.375064 42 1 0 0.426984 10.992422 -0.940760 43 1 0 -1.626482 11.563834 0.433151 44 1 0 -0.946146 11.052345 4.852961 45 1 0 -0.255037 10.056692 6.149956 46 1 0 -0.444973 6.473761 3.611354 47 1 0 -2.223083 6.440154 3.585304 48 1 0 -1.332251 7.379113 2.371525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877364 0.000000 3 F 8.765046 5.440927 0.000000 4 O 4.686139 4.252021 4.810822 0.000000 5 N 5.467007 3.909456 5.561591 2.835570 0.000000 6 N 5.948842 5.217710 6.191736 3.085858 1.360883 7 N 7.665957 5.375289 5.454623 4.409332 2.199203 8 N 2.570300 5.242351 7.478325 2.800279 4.353950 9 N 9.386929 12.670359 13.244078 9.041458 10.088450 10 C 7.237329 5.885179 6.081225 4.008855 2.089727 11 C 6.635858 4.065344 5.083891 3.739146 1.354287 12 C 4.105269 3.018237 5.821648 2.433368 1.447445 13 C 4.055341 2.885789 4.896902 1.409355 2.495045 14 C 2.863752 3.000245 5.914126 2.449364 3.858631 15 C 3.747109 3.839688 5.656892 2.942872 5.056544 16 C 1.755018 4.203599 7.209976 2.961675 4.267191 17 C 1.729948 6.299654 9.591080 5.024801 5.914562 18 C 2.560588 6.321507 8.853116 4.119216 5.314173 19 C 8.226466 11.552915 12.341605 8.007682 9.090666 20 C 4.004634 7.603490 9.555813 4.787697 5.998852 21 C 4.728027 8.694387 10.911512 6.119741 7.005228 22 C 6.105015 9.920058 11.710628 7.000556 7.900424 23 C 6.798419 10.192398 11.298679 6.794755 7.926933 24 C 6.321957 9.281589 9.993221 5.621584 7.048339 25 C 5.002973 7.961717 9.052964 4.486384 6.034525 26 C 5.279984 2.385439 3.633930 2.362675 3.009353 27 C 6.458797 3.638645 2.355012 2.656096 3.629536 28 C 7.625606 4.093231 1.347701 4.044794 4.641415 29 C 7.854766 3.629997 2.357000 4.958127 5.122016 30 C 6.921643 2.353773 3.618482 4.807753 4.700701 31 C 5.597088 1.365809 4.075395 3.691068 3.682904 32 H 8.022086 6.959556 6.731504 4.735997 3.132041 33 H 6.825044 3.464023 4.817759 4.211078 2.141397 34 H 4.202160 4.795691 5.765993 0.975182 3.148354 35 H 2.855774 2.270711 6.238098 3.366146 4.146263 36 H 2.465133 7.208054 10.669490 6.087281 6.837015 37 H 4.452924 8.704232 11.436686 6.630529 7.276058 38 H 6.804135 10.781553 12.757105 8.026179 8.756585 39 H 7.145976 9.723122 9.834091 5.795640 7.359548 40 H 4.941517 7.344975 8.046667 3.621465 5.524808 41 H 6.616613 4.527158 2.594896 2.261665 3.733988 42 H 8.889253 4.520054 2.593330 6.000613 6.085430 43 H 7.344584 2.558532 4.520388 5.773906 5.432838 44 H 4.161882 2.311751 6.128577 3.369092 2.081802 45 H 3.523140 3.838519 6.769802 2.740148 2.043212 46 H 4.241848 4.673031 5.547659 2.586173 5.150452 47 H 3.504454 4.421811 6.632307 3.930696 5.970087 48 H 4.638300 3.520412 4.928463 3.329980 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407509 6.388598 0.000000 9 N 9.063678 11.129795 7.648873 0.000000 10 C 1.324943 1.364652 5.690095 9.805405 0.000000 11 C 2.218037 1.321874 5.637206 11.241723 2.093288 12 C 2.437765 3.611281 3.354312 9.995633 3.476989 13 C 3.305630 4.371157 2.976434 10.014214 4.269248 14 C 4.620605 5.881177 2.483868 10.070192 5.720336 15 C 5.734419 6.879150 3.188639 10.395386 6.743945 16 C 4.707790 6.420023 1.304174 8.912797 5.971351 17 C 6.006912 8.039350 2.312487 7.784778 7.330623 18 C 5.197963 7.332925 1.385092 6.880173 6.502066 19 C 8.131595 10.261337 6.502464 1.163422 8.962081 20 C 5.551577 7.795756 2.467551 5.407881 6.767781 21 C 6.475258 8.745739 3.743699 4.842451 7.654578 22 C 7.180679 9.442267 4.889066 3.517078 8.245120 23 C 7.081625 9.284340 5.102111 2.596151 8.037648 24 C 6.239976 8.388057 4.255150 3.521022 7.188798 25 C 5.421100 7.603344 2.870921 4.846649 6.511346 26 C 4.042230 4.308600 4.446133 11.366594 4.634006 27 C 4.400392 4.340157 5.229766 11.565121 4.713255 28 C 5.483672 4.902855 6.583358 12.890472 5.558103 29 C 6.181280 5.404126 7.244738 13.964933 6.257831 30 C 5.932487 5.374262 6.705887 13.810808 6.197691 31 C 4.931619 4.848927 5.367519 12.575616 5.437264 32 H 2.102944 2.154305 6.307227 9.482761 1.081130 33 H 3.245756 2.150436 6.132125 12.194999 3.153666 34 H 3.136760 4.873075 1.995281 8.164390 4.235086 35 H 5.116663 6.150712 3.325908 10.966085 6.165016 36 H 6.872519 8.934598 3.354215 7.738025 8.185319 37 H 6.866877 9.104084 4.086550 5.645286 8.080197 38 H 8.019860 10.268856 5.849390 3.494916 9.057417 39 H 6.481433 8.498468 4.892965 3.502666 7.295579 40 H 4.999705 7.061771 2.517776 5.661065 6.057769 41 H 4.178010 4.367646 4.992676 10.777816 4.484166 42 H 7.123052 6.118631 8.320393 14.970638 7.074934 43 H 6.728113 6.071729 7.453701 14.708383 6.978931 44 H 3.270906 3.998613 4.063830 10.921825 4.142444 45 H 2.510573 4.205017 2.734113 9.157708 3.752654 46 H 5.600028 6.861759 3.004952 9.668210 6.583639 47 H 6.637781 7.884466 3.487354 10.582464 7.714406 48 H 6.081836 6.880422 4.192763 11.353952 6.944482 11 12 13 14 15 11 C 0.000000 12 C 2.537102 0.000000 13 C 3.347275 1.560902 0.000000 14 C 4.789370 2.564190 1.573182 0.000000 15 C 5.858949 3.936652 2.566860 1.540614 0.000000 16 C 5.450387 2.972932 2.529652 1.507690 2.492851 17 C 7.220863 4.778693 4.830762 3.932082 4.708256 18 C 6.652717 4.362956 4.280181 3.685125 4.376881 19 C 10.284817 8.919026 8.930364 8.938665 9.294470 20 C 7.337541 5.325629 5.285011 4.945250 5.505827 21 C 8.346596 6.378789 6.538775 6.165819 6.802692 22 C 9.205955 7.449941 7.601243 7.362791 7.916989 23 C 9.175147 7.630364 7.629784 7.559560 7.963972 24 C 8.262747 6.772588 6.586329 6.604491 6.893130 25 C 7.300035 5.577802 5.331438 5.240881 5.582508 26 C 3.241057 2.519113 1.528204 2.548404 3.021092 27 C 3.595486 3.579879 2.542331 3.645705 3.699848 28 C 4.246429 4.715332 3.818012 4.796902 4.710263 29 C 4.585216 5.072368 4.360217 5.148669 5.158205 30 C 4.306419 4.386888 3.855358 4.438992 4.693972 31 C 3.643471 3.108950 2.564277 3.132879 3.653945 32 H 3.135951 4.463434 5.196653 6.621810 7.587620 33 H 1.080769 2.873333 3.536400 4.856427 5.871265 34 H 4.268410 2.627139 1.934517 2.542977 3.137530 35 H 4.934796 2.773249 2.174988 1.092669 2.162326 36 H 8.144375 5.735842 5.889618 4.969863 5.710500 37 H 8.618646 6.545785 6.838203 6.337065 7.084507 38 H 10.055595 8.316748 8.566754 8.297014 8.898147 39 H 8.484517 7.220478 6.920233 7.075908 7.230570 40 H 6.729475 5.082037 4.605555 4.609563 4.805462 41 H 3.862718 3.821754 2.738220 3.893445 3.849377 42 H 5.410336 6.117260 5.443421 6.201412 6.127872 43 H 4.977428 5.063130 4.699989 5.107095 5.406257 44 H 2.766647 1.091129 2.192065 2.835509 4.255811 45 H 3.325290 1.090246 2.185450 2.754722 4.194368 46 H 5.999404 4.215916 2.773697 2.168125 1.091679 47 H 6.828015 4.737524 3.522132 2.180270 1.093276 48 H 5.832547 4.259777 2.828260 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758816 6.635275 5.716770 0.000000 20 C 3.605478 2.543497 1.472415 4.244471 0.000000 21 C 4.739994 3.041685 2.509730 3.728041 1.405667 22 C 5.996027 4.422627 3.783615 2.459264 2.430314 23 C 6.343033 5.227371 4.284056 1.432732 2.811743 24 C 5.549454 4.957938 3.771887 2.460846 2.429818 25 C 4.162844 3.774352 2.491678 3.730491 1.405259 26 C 3.876210 6.263671 5.776284 10.311025 6.779808 27 C 4.903552 7.279300 6.601140 10.574742 7.415966 28 C 6.160155 8.572625 7.957314 11.920204 8.801653 29 C 6.600743 9.015209 8.588245 12.954896 9.583137 30 C 5.880927 8.223011 7.978069 12.750064 9.107334 31 C 4.529792 6.853295 6.614050 11.494408 7.765743 32 H 6.754222 7.927602 7.009411 8.735066 7.060680 33 H 5.728109 7.641382 7.205278 11.208752 8.040130 34 H 2.512995 4.260458 3.235786 7.105547 3.817635 35 H 2.123483 4.279264 4.344738 9.821033 5.712843 36 H 3.505887 1.079785 2.212418 6.628447 2.942834 37 H 4.851038 2.753399 2.735397 4.592861 2.164138 38 H 6.887005 5.087431 4.658454 2.677260 3.413850 39 H 6.187887 5.896863 4.641167 2.680514 3.412981 40 H 3.776495 4.041773 2.689430 4.604381 2.152912 41 H 4.935827 7.197928 6.344246 9.831007 6.973421 42 H 7.666965 10.083767 9.667137 13.976284 10.656424 43 H 6.514788 8.766256 8.664322 13.629482 9.868487 44 H 3.383648 5.123769 4.980971 9.829572 6.085384 45 H 2.562649 3.914047 3.504156 8.066862 4.427405 46 H 2.773462 4.833456 4.219200 8.604473 5.112961 47 H 2.706072 4.527666 4.430321 9.473044 5.615149 48 H 3.444870 5.739237 5.430043 10.269104 6.550525 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056538 9.095799 9.049578 7.933922 6.724016 27 C 8.749939 9.656574 9.412092 8.184981 7.101142 28 C 10.136345 11.045068 10.780460 9.535000 8.474051 29 C 10.879607 11.888237 11.752358 10.563523 9.421159 30 C 10.338524 11.446467 11.473124 10.378511 9.147808 31 C 8.974774 10.105395 10.189664 9.143791 7.881684 32 H 7.856014 8.274839 7.956557 7.160729 6.681152 33 H 9.078664 10.023387 10.049136 9.118289 8.074636 34 H 5.150976 6.029263 5.858531 4.725085 3.545945 35 H 6.823449 8.092381 8.418697 7.550266 6.173359 36 H 2.939040 4.264734 5.292388 5.299059 4.298824 37 H 1.084972 2.135694 3.395997 3.876675 3.406120 38 H 2.150587 1.084555 2.158757 3.410029 3.878069 39 H 3.876540 3.410334 2.157938 1.084567 2.150665 40 H 3.398993 3.877040 3.402011 2.146148 1.083502 41 H 8.325487 9.117198 8.739814 7.459914 6.478212 42 H 11.958570 12.956564 12.793318 11.585408 10.464617 43 H 11.051253 12.211774 12.323795 11.277207 10.013835 44 H 7.057109 8.207291 8.512229 7.725212 6.493825 45 H 5.382549 6.473518 6.758711 6.023379 4.835869 46 H 6.474198 7.459729 7.337195 6.171945 4.941975 47 H 6.820089 7.975176 8.127804 7.152632 5.839745 48 H 7.862401 8.963496 8.961274 7.839304 6.557020 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435900 1.389667 0.000000 30 C 2.450529 2.795530 2.389639 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608524 5.552690 6.370214 7.159432 7.203393 33 H 3.046374 3.482221 3.864025 3.894182 3.497779 34 H 3.210470 3.628374 5.017537 5.901055 5.656545 35 H 2.760782 4.045448 5.002270 5.054807 4.096374 36 H 7.316611 8.353887 9.641768 10.052963 9.215732 37 H 8.362599 9.194768 10.564963 11.193150 10.528490 38 H 10.075358 10.680467 12.069472 12.882083 12.394464 39 H 8.152792 8.219673 9.519467 10.642606 10.599161 40 H 5.901688 6.164490 7.518489 8.516768 8.335190 41 H 2.150438 1.081448 2.148979 3.409430 3.876811 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735113 3.975686 4.905544 4.957450 4.026895 45 H 3.466034 4.490315 5.710144 6.129018 5.425074 46 H 3.341351 3.693092 4.797933 5.510386 5.281688 47 H 4.030025 4.760407 5.691279 6.022916 5.463814 48 H 2.684624 3.214285 3.975764 4.304625 3.919468 31 32 33 34 35 31 C 0.000000 32 H 6.478356 0.000000 33 H 3.043896 4.167445 0.000000 34 H 4.450261 4.861959 4.851626 0.000000 35 H 2.821430 7.141199 4.800959 3.538617 0.000000 36 H 7.849381 8.732321 8.573172 5.297245 5.226278 37 H 9.144992 8.351140 9.286541 5.692279 6.842762 38 H 11.039569 9.045902 10.877658 7.055900 8.965067 39 H 9.438853 7.172301 9.364298 4.994282 8.083587 40 H 7.124810 6.295237 7.463704 2.745986 5.624402 41 H 3.373394 5.179405 4.030218 3.191449 4.534348 42 H 3.394536 7.931506 4.656369 6.953835 6.063527 43 H 2.135924 8.004474 4.045215 6.574025 4.562383 44 H 2.793726 5.177804 2.739590 3.623332 2.602756 45 H 4.102854 4.600615 3.820591 2.524058 3.065590 46 H 4.280472 7.318533 6.165949 2.697493 3.063262 47 H 4.465694 8.553281 6.812673 3.957087 2.528875 48 H 3.114184 7.831492 5.680816 3.791714 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317122 0.000000 38 H 4.726812 2.461830 0.000000 39 H 6.313663 4.961178 4.304434 0.000000 40 H 4.768537 4.301878 4.961564 2.477191 0.000000 41 H 8.273625 8.881369 10.163119 7.390545 5.495491 42 H 11.117505 12.276693 13.954823 11.624504 9.541382 43 H 9.708789 11.156326 13.127273 11.552060 9.245095 44 H 6.014408 7.080936 9.019232 8.232709 6.046708 45 H 4.819567 5.503879 7.300459 6.585248 4.514172 46 H 5.847158 6.912965 8.486580 6.394267 4.059112 47 H 5.423657 7.010758 8.907447 7.566587 5.176805 48 H 6.739568 8.146673 9.955336 8.099995 5.714613 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960189 2.535914 0.000000 44 H 4.464175 5.954518 4.501022 0.000000 45 H 4.570537 7.184636 6.069118 1.775148 0.000000 46 H 3.531453 6.473048 6.116027 4.770345 4.395221 47 H 4.927669 6.944873 6.045172 4.950740 4.850772 48 H 3.565329 5.207893 4.621229 4.449633 4.754614 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773161 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319811 0.0727030 0.0650475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2305397516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1719005613 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000007 -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. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000141 -0.000000543 -0.000000293 2 9 -0.000000043 -0.000000290 -0.000000275 3 9 0.000000523 0.000000402 0.000000287 4 8 0.000000255 0.000000200 -0.000000250 5 7 -0.000000724 0.000000231 0.000000290 6 7 -0.000000037 0.000000251 0.000000102 7 7 -0.000000432 0.000000636 0.000000420 8 7 0.000000127 -0.000000232 -0.000000119 9 7 -0.000000170 0.000000427 0.000000365 10 6 -0.000000727 0.000000269 0.000000570 11 6 -0.000000251 -0.000000217 0.000000099 12 6 -0.000000327 0.000000190 -0.000000061 13 6 0.000000154 -0.000000098 -0.000000038 14 6 0.000000160 -0.000000263 -0.000000134 15 6 0.000000495 -0.000000324 -0.000000249 16 6 0.000000057 -0.000000275 -0.000000337 17 6 0.000000015 -0.000000488 -0.000000509 18 6 -0.000000346 -0.000000136 0.000000071 19 6 -0.000000072 0.000000220 0.000000420 20 6 -0.000000065 -0.000000104 -0.000000079 21 6 -0.000000214 -0.000000142 -0.000000092 22 6 -0.000000350 0.000000020 0.000000047 23 6 -0.000000198 0.000000223 0.000000080 24 6 -0.000000005 0.000000251 0.000000104 25 6 0.000000022 0.000000095 0.000000120 26 6 0.000000255 0.000000085 -0.000000087 27 6 0.000000325 0.000000157 0.000000217 28 6 0.000000439 0.000000258 0.000000024 29 6 0.000000303 0.000000064 0.000000100 30 6 0.000000240 -0.000000083 -0.000000137 31 6 0.000000113 -0.000000202 -0.000000177 32 1 -0.000000512 0.000000605 0.000000520 33 1 -0.000000405 0.000000160 0.000000127 34 1 0.000000058 0.000000100 0.000000310 35 1 0.000000060 -0.000000352 -0.000000335 36 1 -0.000000192 -0.000000574 -0.000000412 37 1 -0.000000399 -0.000000264 -0.000000225 38 1 -0.000000406 -0.000000080 0.000000037 39 1 0.000000171 0.000000367 0.000000307 40 1 0.000000163 0.000000152 0.000000074 41 1 0.000000396 0.000000289 0.000000229 42 1 0.000000479 0.000000141 0.000000021 43 1 0.000000139 -0.000000195 -0.000000204 44 1 -0.000000309 -0.000000195 -0.000000136 45 1 -0.000000284 -0.000000160 -0.000000035 46 1 0.000000567 -0.000000077 -0.000000139 47 1 0.000000521 -0.000000332 -0.000000337 48 1 0.000000573 -0.000000164 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000727 RMS 0.000000290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000057 Search for a local minimum. Step number 21 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= 6.32D-11 DEPred=-8.83D-12 R=-7.16D+00 Trust test=-7.16D+00 RLast= 2.60D-05 DXMaxT set to 1.53D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 ITU= 0 Eigenvalues --- 0.00201 0.00276 0.00296 0.00393 0.00610 Eigenvalues --- 0.00732 0.00962 0.01049 0.01347 0.01554 Eigenvalues --- 0.01742 0.01871 0.01957 0.02018 0.02031 Eigenvalues --- 0.02085 0.02092 0.02109 0.02127 0.02130 Eigenvalues --- 0.02135 0.02161 0.02167 0.02175 0.02187 Eigenvalues --- 0.02196 0.02214 0.02224 0.02228 0.02356 Eigenvalues --- 0.02371 0.02424 0.03328 0.03860 0.04443 Eigenvalues --- 0.04864 0.04912 0.05179 0.05480 0.05535 Eigenvalues --- 0.05587 0.05871 0.06219 0.07064 0.07274 Eigenvalues --- 0.07716 0.07876 0.08373 0.09739 0.13040 Eigenvalues --- 0.15232 0.15681 0.15890 0.15960 0.15992 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16015 Eigenvalues --- 0.16021 0.16090 0.16103 0.17063 0.18107 Eigenvalues --- 0.19162 0.19387 0.20991 0.22036 0.22360 Eigenvalues --- 0.22683 0.22938 0.23299 0.23643 0.23702 Eigenvalues --- 0.23950 0.24580 0.24800 0.24841 0.24920 Eigenvalues --- 0.24995 0.25120 0.25380 0.25636 0.25859 Eigenvalues --- 0.26676 0.27230 0.28197 0.29533 0.30418 Eigenvalues --- 0.31914 0.32044 0.34109 0.34266 0.34426 Eigenvalues --- 0.34559 0.34707 0.34994 0.35297 0.35324 Eigenvalues --- 0.35387 0.35403 0.35441 0.35455 0.35554 Eigenvalues --- 0.35765 0.35812 0.35900 0.35998 0.37788 Eigenvalues --- 0.38172 0.39978 0.40734 0.41624 0.41869 Eigenvalues --- 0.42521 0.44468 0.44806 0.44897 0.45326 Eigenvalues --- 0.45885 0.45987 0.46167 0.46436 0.46833 Eigenvalues --- 0.47211 0.47526 0.48012 0.49638 0.51710 Eigenvalues --- 0.52102 0.52404 0.53385 0.55519 0.56189 Eigenvalues --- 0.60876 0.63298 1.25561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.82136232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00639716D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00000 0.00000 0.00000 0.00000 3.31651 R2 3.26913 -0.00000 0.00000 0.00000 0.00000 3.26913 R3 2.58100 0.00000 0.00000 0.00000 0.00000 2.58101 R4 2.54679 -0.00000 0.00000 0.00000 0.00000 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00000 0.00000 0.00000 0.00000 1.84283 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55923 -0.00000 0.00000 -0.00000 -0.00000 2.55923 R9 2.73528 -0.00000 0.00000 -0.00000 -0.00000 2.73528 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.46453 0.00000 0.00000 0.00000 0.00000 2.46453 R14 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R18 2.94968 0.00000 0.00000 0.00000 0.00000 2.94968 R19 2.06194 -0.00000 0.00000 0.00000 0.00000 2.06194 R20 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R21 2.97288 0.00000 0.00000 0.00000 0.00000 2.97289 R22 2.88789 0.00000 0.00000 0.00000 0.00000 2.88789 R23 2.91134 0.00000 0.00000 0.00000 0.00000 2.91134 R24 2.84912 0.00000 0.00000 0.00000 0.00000 2.84912 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R27 2.06599 0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78246 0.00000 0.00000 0.00000 0.00000 2.78246 R32 2.70747 0.00000 0.00000 0.00000 0.00000 2.70747 R33 2.65633 0.00000 0.00000 -0.00000 -0.00000 2.65633 R34 2.65555 -0.00000 0.00000 0.00000 0.00000 2.65555 R35 2.62256 0.00000 0.00000 0.00000 0.00000 2.62256 R36 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R37 2.65600 0.00000 0.00000 -0.00000 -0.00000 2.65600 R38 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R39 2.65394 0.00000 0.00000 0.00000 0.00000 2.65394 R40 2.62461 0.00000 0.00000 0.00000 0.00000 2.62461 R41 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 R43 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R44 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62609 0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63539 -0.00000 0.00000 0.00000 0.00000 2.63539 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00000 0.00000 1.55631 A2 1.86805 -0.00000 0.00000 -0.00000 -0.00000 1.86805 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10197 0.00000 0.00000 0.00000 0.00000 2.10197 A5 2.26482 -0.00000 0.00000 -0.00000 -0.00000 2.26482 A6 1.78299 0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78651 -0.00000 0.00000 -0.00000 -0.00000 1.78651 A8 1.96732 0.00000 0.00000 -0.00000 -0.00000 1.96732 A9 2.01421 0.00000 0.00000 0.00000 0.00000 2.01421 A10 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A11 2.14790 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A14 2.21194 -0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95501 -0.00000 0.00000 0.00000 0.00000 1.95501 A16 1.90907 0.00000 0.00000 -0.00000 -0.00000 1.90907 A17 1.85699 0.00000 0.00000 0.00000 0.00000 1.85699 A18 1.92397 0.00000 0.00000 -0.00000 -0.00000 1.92397 A19 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A20 1.90124 0.00000 0.00000 0.00000 0.00000 1.90124 A21 1.91836 0.00000 0.00000 0.00000 0.00000 1.91836 A22 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A23 1.86778 -0.00000 0.00000 -0.00000 -0.00000 1.86778 A24 1.91640 -0.00000 0.00000 -0.00000 -0.00000 1.91640 A25 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A26 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A27 1.93803 -0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A29 1.88476 -0.00000 0.00000 -0.00000 -0.00000 1.88476 A30 1.91501 -0.00000 0.00000 0.00000 0.00000 1.91501 A31 1.90622 0.00000 0.00000 0.00000 0.00000 1.90622 A32 1.89262 -0.00000 0.00000 -0.00000 -0.00000 1.89262 A33 1.91514 0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93021 -0.00000 0.00000 -0.00000 -0.00000 1.93021 A35 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A36 1.90211 0.00000 0.00000 0.00000 0.00000 1.90211 A37 1.89434 0.00000 0.00000 -0.00000 -0.00000 1.89434 A38 1.89425 0.00000 0.00000 0.00000 0.00000 1.89425 A39 1.98098 -0.00000 0.00000 -0.00000 -0.00000 1.98098 A40 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A41 2.16314 0.00000 0.00000 -0.00000 -0.00000 2.16314 A42 1.93167 0.00000 0.00000 0.00000 0.00000 1.93167 A43 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24122 -0.00000 0.00000 -0.00000 -0.00000 2.24122 A45 1.98841 0.00000 0.00000 0.00000 0.00000 1.98841 A46 2.08392 -0.00000 0.00000 0.00000 0.00000 2.08392 A47 2.21080 0.00000 0.00000 -0.00000 -0.00000 2.21080 A48 2.11831 -0.00000 0.00000 -0.00000 -0.00000 2.11830 A49 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A50 2.07144 0.00000 0.00000 0.00000 0.00000 2.07144 A51 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A52 2.09641 -0.00000 0.00000 -0.00000 -0.00000 2.09641 A53 2.07621 0.00000 0.00000 0.00000 0.00000 2.07621 A54 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A55 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A56 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A57 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A58 2.09973 0.00000 0.00000 -0.00000 -0.00000 2.09973 A59 2.08730 -0.00000 0.00000 0.00000 0.00000 2.08730 A60 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A61 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A64 2.08068 -0.00000 0.00000 -0.00000 -0.00000 2.08068 A65 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13486 0.00000 0.00000 0.00000 0.00000 2.13486 A68 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 A69 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 -0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 -0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13692 0.00000 0.00000 -0.00000 -0.00000 2.13692 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07922 -0.00000 0.00000 0.00000 0.00000 2.07922 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A81 2.08230 0.00000 0.00000 0.00000 0.00000 2.08230 A82 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 A83 2.15023 0.00000 0.00000 -0.00000 -0.00000 2.15023 A84 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 A85 3.14451 -0.00000 0.00000 -0.00000 -0.00000 3.14451 D1 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D2 3.13233 -0.00000 0.00000 0.00000 0.00000 3.13233 D3 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D4 -3.11019 0.00000 0.00000 0.00000 0.00000 -3.11018 D5 1.16545 -0.00000 0.00000 -0.00000 -0.00000 1.16545 D6 -0.95003 -0.00000 0.00000 -0.00000 -0.00000 -0.95003 D7 -3.04871 -0.00000 0.00000 -0.00000 -0.00000 -3.04871 D8 0.01089 0.00000 0.00000 0.00000 0.00000 0.01090 D9 3.06182 0.00000 0.00000 0.00000 0.00000 3.06182 D10 -0.01325 -0.00000 0.00000 -0.00000 -0.00000 -0.01325 D11 3.12866 -0.00000 0.00000 0.00000 0.00000 3.12866 D12 -3.05311 -0.00000 0.00000 -0.00000 -0.00000 -3.05311 D13 0.08880 0.00000 0.00000 0.00001 0.00001 0.08880 D14 -1.58484 0.00000 0.00000 0.00000 0.00000 -1.58484 D15 2.55981 0.00000 0.00000 0.00000 0.00000 2.55981 D16 0.50870 -0.00000 0.00000 0.00000 0.00000 0.50870 D17 1.44553 -0.00000 0.00000 -0.00000 -0.00000 1.44553 D18 -0.69301 -0.00000 0.00000 -0.00000 -0.00000 -0.69301 D19 -2.74411 -0.00000 0.00000 -0.00000 -0.00000 -2.74412 D20 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00549 D21 3.12874 -0.00000 0.00000 -0.00000 -0.00000 3.12873 D22 -0.00208 -0.00000 0.00000 0.00000 0.00000 -0.00208 D23 -3.13618 -0.00000 0.00000 -0.00000 -0.00000 -3.13618 D24 0.00908 0.00000 0.00000 0.00000 0.00000 0.00909 D25 -3.13284 -0.00000 0.00000 -0.00000 -0.00000 -3.13284 D26 -0.00680 -0.00000 0.00000 0.00000 0.00000 -0.00680 D27 -3.13937 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D28 0.01285 0.00000 0.00000 -0.00000 -0.00000 0.01285 D29 -3.13896 -0.00000 0.00000 -0.00000 -0.00000 -3.13896 D30 0.90719 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0.00000 0.00000 0.00000 0.00000 -0.00112 D104 3.12810 -0.00000 0.00000 0.00000 0.00000 3.12810 D105 -0.02575 0.00000 0.00000 -0.00000 -0.00000 -0.02575 D106 3.10602 -0.00000 0.00000 -0.00000 -0.00000 3.10602 D107 -3.13252 0.00000 0.00000 -0.00000 -0.00000 -3.13252 D108 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D109 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D110 0.00229 0.00000 0.00000 0.00000 0.00000 0.00229 D111 0.01289 0.00000 0.00000 0.00000 0.00000 0.01289 D112 -3.12686 0.00000 0.00000 0.00000 0.00000 -3.12686 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D115 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D116 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D117 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D120 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D121 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D122 0.00150 0.00000 0.00000 0.00000 0.00000 0.00150 D123 -0.00814 -0.00000 0.00000 0.00000 0.00000 -0.00814 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.400451D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012837 7.924383 6.660135 2 9 0 -2.047336 10.794591 2.836735 3 9 0 2.376569 9.523797 -0.064615 4 8 0 1.081051 8.395017 4.428879 5 7 0 1.118289 11.148978 5.103249 6 7 0 2.119166 10.854322 5.976992 7 7 0 2.779806 12.463118 4.512579 8 7 0 -0.512589 7.355226 6.483319 9 7 0 3.788957 4.319971 12.032122 10 6 0 3.084707 11.670574 5.580842 11 6 0 1.538763 12.101064 4.236747 12 6 0 -0.117568 10.395739 5.122926 13 6 0 -0.068492 9.165840 4.163055 14 6 0 -1.364868 8.293868 4.347395 15 6 0 -1.341899 7.065304 3.418096 16 6 0 -1.496075 7.845196 5.780786 17 6 0 -2.218988 7.247935 8.040332 18 6 0 -0.892247 7.016376 7.771544 19 6 0 2.999872 4.781338 11.312374 20 6 0 0.106376 6.451578 8.694453 21 6 0 -0.134395 6.378048 10.077393 22 6 0 0.807482 5.830384 10.936995 23 6 0 2.025030 5.346952 10.427792 24 6 0 2.280083 5.425255 9.048962 25 6 0 1.329624 5.971713 8.196312 26 6 0 0.045858 9.656480 2.720278 27 6 0 1.172548 9.349258 1.951805 28 6 0 1.280208 9.835466 0.654518 29 6 0 0.300911 10.631972 0.073373 30 6 0 -0.828009 10.946903 0.829178 31 6 0 -0.932496 10.457541 2.123319 32 1 0 4.041261 11.700798 6.083766 33 1 0 0.914552 12.485597 3.442671 34 1 0 0.968410 8.011563 5.318404 35 1 0 -2.228171 8.916162 4.099641 36 1 0 -2.765649 7.040936 8.948213 37 1 0 -1.058001 6.769539 10.490733 38 1 0 0.614160 5.780884 12.003032 39 1 0 3.220597 5.055687 8.655088 40 1 0 1.525104 6.026220 7.131984 41 1 0 1.961844 8.743130 2.375067 42 1 0 0.426987 10.992423 -0.940761 43 1 0 -1.626482 11.563829 0.433147 44 1 0 -0.946151 11.052344 4.852958 45 1 0 -0.255042 10.056693 6.149954 46 1 0 -0.444967 6.473758 3.611359 47 1 0 -2.223078 6.440151 3.585303 48 1 0 -1.332242 7.379109 2.371526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877363 0.000000 3 F 8.765049 5.440927 0.000000 4 O 4.686141 4.252021 4.810821 0.000000 5 N 5.467001 3.909457 5.561592 2.835571 0.000000 6 N 5.948838 5.217712 6.191735 3.085858 1.360883 7 N 7.665952 5.375289 5.454623 4.409333 2.199203 8 N 2.570301 5.242353 7.478327 2.800282 4.353954 9 N 9.386928 12.670365 13.244081 9.041463 10.088463 10 C 7.237324 5.885179 6.081225 4.008856 2.089727 11 C 6.635852 4.065343 5.083890 3.739144 1.354287 12 C 4.105264 3.018238 5.821648 2.433368 1.447445 13 C 4.055340 2.885789 4.896902 1.409355 2.495046 14 C 2.863754 3.000246 5.914128 2.449365 3.858632 15 C 3.747114 3.839688 5.656895 2.942873 5.056546 16 C 1.755019 4.203600 7.209978 2.961678 4.267192 17 C 1.729949 6.299654 9.591082 5.024803 5.914559 18 C 2.560588 6.321509 8.853118 4.119219 5.314174 19 C 8.226466 11.552921 12.341609 8.007688 9.090678 20 C 4.004634 7.603492 9.555814 4.787700 5.998857 21 C 4.728027 8.694385 10.911508 6.119738 7.005220 22 C 6.105015 9.920058 11.710626 7.000555 7.900420 23 C 6.798419 10.192403 11.298682 6.794760 7.926944 24 C 6.321956 9.281599 9.993230 5.621595 7.048363 25 C 5.002972 7.961726 9.052973 4.486396 6.034549 26 C 5.279985 2.385439 3.633930 2.362675 3.009353 27 C 6.458798 3.638645 2.355012 2.656095 3.629536 28 C 7.625608 4.093232 1.347701 4.044793 4.641415 29 C 7.854768 3.629997 2.357000 4.958126 5.122016 30 C 6.921644 2.353773 3.618482 4.807752 4.700701 31 C 5.597089 1.365809 4.075395 3.691068 3.682904 32 H 8.022082 6.959557 6.731502 4.735999 3.132041 33 H 6.825037 3.464021 4.817760 4.211077 2.141396 34 H 4.202162 4.795691 5.765992 0.975183 3.148354 35 H 2.855775 2.270711 6.238099 3.366147 4.146262 36 H 2.465133 7.208055 10.669492 6.087283 6.837012 37 H 4.452924 8.704223 11.436677 6.630520 7.276037 38 H 6.804135 10.781550 12.757100 8.026175 8.756574 39 H 7.145975 9.723136 9.834105 5.795656 7.359582 40 H 4.941515 7.344988 8.046681 3.621486 5.524845 41 H 6.616615 4.527158 2.594896 2.261663 3.733988 42 H 8.889256 4.520054 2.593330 6.000612 6.085430 43 H 7.344585 2.558531 4.520389 5.773905 5.432837 44 H 4.161877 2.311752 6.128576 3.369092 2.081801 45 H 3.523133 3.838520 6.769803 2.740148 2.043212 46 H 4.241851 4.673032 5.547664 2.586175 5.150454 47 H 3.504462 4.421809 6.632309 3.930698 5.970087 48 H 4.638306 3.520411 4.928463 3.329978 5.261114 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407513 6.388602 0.000000 9 N 9.063693 11.129814 7.648874 0.000000 10 C 1.324943 1.364653 5.690099 9.805424 0.000000 11 C 2.218037 1.321874 5.637208 11.241737 2.093288 12 C 2.437766 3.611281 3.354316 9.995643 3.476989 13 C 3.305630 4.371157 2.976436 10.014218 4.269248 14 C 4.620606 5.881178 2.483868 10.070193 5.720337 15 C 5.734420 6.879152 3.188637 10.395382 6.743946 16 C 4.707791 6.420023 1.304174 8.912798 5.971352 17 C 6.006910 8.039347 2.312487 7.784777 7.330621 18 C 5.197965 7.332927 1.385093 6.880174 6.502068 19 C 8.131610 10.261354 6.502465 1.163422 8.962100 20 C 5.551583 7.795763 2.467551 5.407881 6.767788 21 C 6.475249 8.745731 3.743698 4.842451 7.654569 22 C 7.180675 9.442264 4.889065 3.517078 8.245117 23 C 7.081638 9.284355 5.102111 2.596151 8.037663 24 C 6.240004 8.388087 4.255152 3.521022 7.188830 25 C 5.421128 7.603371 2.870923 4.846649 6.511376 26 C 4.042230 4.308599 4.446135 11.366598 4.634005 27 C 4.400390 4.340156 5.229768 11.565124 4.713254 28 C 5.483671 4.902854 6.583361 12.890476 5.558102 29 C 6.181279 5.404124 7.244740 13.964937 6.257829 30 C 5.932487 5.374260 6.705890 13.810813 6.197689 31 C 4.931619 4.848926 5.367521 12.575621 5.437263 32 H 2.102944 2.154305 6.307233 9.482784 1.081130 33 H 3.245756 2.150437 6.132127 12.195011 3.153666 34 H 3.136759 4.873074 1.995285 8.164394 4.235085 35 H 5.116664 6.150711 3.325909 10.966086 6.165016 36 H 6.872516 8.934594 3.354215 7.738023 8.185316 37 H 6.866855 9.104061 4.086547 5.645287 8.080174 38 H 8.019849 10.268845 5.849389 3.494917 9.057405 39 H 6.481475 8.498512 4.892968 3.502666 7.295627 40 H 4.999748 7.061813 2.517779 5.661065 6.057815 41 H 4.178008 4.367646 4.992678 10.777819 4.484166 42 H 7.123051 6.118628 8.320395 14.970642 7.074932 43 H 6.728113 6.071726 7.453703 14.708388 6.978930 44 H 3.270907 3.998611 4.063834 10.921835 4.142443 45 H 2.510575 4.205018 2.734116 9.157718 3.752655 46 H 5.600030 6.861762 3.004948 9.668203 6.583642 47 H 6.637783 7.884467 3.487353 10.582460 7.714407 48 H 6.081834 6.880420 4.192761 11.353947 6.944481 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347274 1.560902 0.000000 14 C 4.789370 2.564190 1.573183 0.000000 15 C 5.858949 3.936652 2.566861 1.540614 0.000000 16 C 5.450386 2.972933 2.529653 1.507691 2.492851 17 C 7.220860 4.778691 4.830762 3.932083 4.708259 18 C 6.652717 4.362957 4.280182 3.685125 4.376881 19 C 10.284830 8.919036 8.930368 8.938666 9.294467 20 C 7.337546 5.325633 5.285013 4.945251 5.505825 21 C 8.346588 6.378783 6.538771 6.165818 6.802693 22 C 9.205951 7.449939 7.601241 7.362791 7.916989 23 C 9.175158 7.630372 7.629788 7.559560 7.963968 24 C 8.262771 6.772606 6.586339 6.604493 6.893124 25 C 7.300058 5.577820 5.331448 5.240883 5.582502 26 C 3.241054 2.519113 1.528205 2.548406 3.021094 27 C 3.595484 3.579878 2.542331 3.645707 3.699851 28 C 4.246427 4.715332 3.818013 4.796904 4.710266 29 C 4.585214 5.072368 4.360218 5.148671 5.158208 30 C 4.306416 4.386888 3.855358 4.438994 4.693974 31 C 3.643469 3.108950 2.564277 3.132881 3.653947 32 H 3.135951 4.463435 5.196654 6.621811 7.587622 33 H 1.080769 2.873332 3.536399 4.856426 5.871264 34 H 4.268408 2.627139 1.934517 2.542979 3.137532 35 H 4.934794 2.773249 2.174988 1.092669 2.162327 36 H 8.144371 5.735839 5.889618 4.969864 5.710504 37 H 8.618625 6.545769 6.838194 6.337061 7.084509 38 H 10.055584 8.316741 8.566749 8.297013 8.898148 39 H 8.484553 7.220503 6.920248 7.075911 7.230561 40 H 6.729511 5.082065 4.605573 4.609566 4.805452 41 H 3.862716 3.821754 2.738220 3.893446 3.849379 42 H 5.410334 6.117260 5.443422 6.201414 6.127875 43 H 4.977426 5.063130 4.699989 5.107096 5.406259 44 H 2.766645 1.091129 2.192065 2.835509 4.255812 45 H 3.325290 1.090247 2.185450 2.754721 4.194367 46 H 5.999405 4.215917 2.773698 2.168125 1.091680 47 H 6.828013 4.737524 3.522132 2.180269 1.093276 48 H 5.832545 4.259776 2.828258 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446400 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758817 6.635274 5.716771 0.000000 20 C 3.605479 2.543497 1.472415 4.244471 0.000000 21 C 4.739993 3.041686 2.509730 3.728041 1.405667 22 C 5.996027 4.422627 3.783615 2.459264 2.430314 23 C 6.343033 5.227370 4.284056 1.432732 2.811743 24 C 5.549455 4.957936 3.771887 2.460846 2.429818 25 C 4.162845 3.774350 2.491678 3.730491 1.405259 26 C 3.876212 6.263672 5.776286 10.311030 6.779811 27 C 4.903554 7.279301 6.601142 10.574746 7.415968 28 C 6.160158 8.572627 7.957316 11.920208 8.801655 29 C 6.600745 9.015210 8.588247 12.954901 9.583139 30 C 5.880929 8.223012 7.978071 12.750069 9.107337 31 C 4.529793 6.853296 6.614051 11.494413 7.765745 32 H 6.754224 7.927600 7.009415 8.735088 7.060689 33 H 5.728108 7.641378 7.205278 11.208764 8.040134 34 H 2.512998 4.260460 3.235789 7.105552 3.817638 35 H 2.123483 4.279265 4.344738 9.821035 5.712844 36 H 3.505887 1.079785 2.212417 6.628444 2.942832 37 H 4.851036 2.753401 2.735396 4.592862 2.164138 38 H 6.887004 5.087432 4.658455 2.677260 3.413850 39 H 6.187889 5.896861 4.641168 2.680514 3.412981 40 H 3.776497 4.041770 2.689429 4.604382 2.152912 41 H 4.935829 7.197929 6.344247 9.831010 6.973422 42 H 7.666968 10.083769 9.667139 13.976288 10.656426 43 H 6.514789 8.766257 8.664323 13.629487 9.868490 44 H 3.383649 5.123768 4.980973 9.829582 6.085389 45 H 2.562648 3.914043 3.504156 8.066871 4.427409 46 H 2.773461 4.833456 4.219198 8.604466 5.112956 47 H 2.706073 4.527672 4.430323 9.473040 5.615149 48 H 3.444870 5.739240 5.430043 10.269099 6.550522 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056535 9.095798 9.049582 7.933931 6.724026 27 C 8.749936 9.656572 9.412095 8.184990 7.101151 28 C 10.136342 11.045066 10.780464 9.535009 8.474060 29 C 10.879604 11.888235 11.752362 10.563532 9.421168 30 C 10.338522 11.446466 11.473128 10.378520 9.147817 31 C 8.974772 10.105394 10.189669 9.143800 7.881693 32 H 7.856006 8.274837 7.956576 7.160766 6.681186 33 H 9.078655 10.023384 10.049145 9.118311 8.074656 34 H 5.150973 6.029262 5.858535 4.725096 3.545958 35 H 6.823448 8.092381 8.418698 7.550269 6.173362 36 H 2.939042 4.264734 5.292385 5.299054 4.298820 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150587 1.084555 2.158757 3.410029 3.878070 39 H 3.876540 3.410334 2.157938 1.084567 2.150665 40 H 3.398993 3.877040 3.402011 2.146149 1.083502 41 H 8.325483 9.117196 8.739817 7.459922 6.478221 42 H 11.958567 12.956563 12.793322 11.585417 10.464625 43 H 11.051251 12.211773 12.323800 11.277216 10.013844 44 H 7.057105 8.207290 8.512238 7.725229 6.493842 45 H 5.382543 6.473516 6.758719 6.023397 4.835888 46 H 6.474196 7.459726 7.337189 6.171935 4.941965 47 H 6.820094 7.975179 8.127802 7.152624 5.839737 48 H 7.862401 8.963494 8.961270 7.839297 6.557013 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389584 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608523 5.552689 6.370212 7.159429 7.203391 33 H 3.046372 3.482221 3.864026 3.894182 3.497777 34 H 3.210470 3.628373 5.017537 5.901055 5.656545 35 H 2.760783 4.045450 5.002271 5.054809 4.096376 36 H 7.316612 8.353889 9.641770 10.052965 9.215734 37 H 8.362590 9.194759 10.564954 11.193141 10.528481 38 H 10.075354 10.680462 12.069467 12.882079 12.394460 39 H 8.152806 8.219687 9.519481 10.642619 10.599175 40 H 5.901704 6.164506 7.518503 8.516782 8.335204 41 H 2.150438 1.081449 2.148980 3.409431 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735112 3.975685 4.905544 4.957449 4.026894 45 H 3.466034 4.490315 5.710145 6.129018 5.425074 46 H 3.341355 3.693098 4.797938 5.510391 5.281693 47 H 4.030027 4.760409 5.691281 6.022917 5.463814 48 H 2.684624 3.214285 3.975764 4.304627 3.919470 31 32 33 34 35 31 C 0.000000 32 H 6.478355 0.000000 33 H 3.043893 4.167445 0.000000 34 H 4.450261 4.861959 4.851624 0.000000 35 H 2.821431 7.141199 4.800957 3.538618 0.000000 36 H 7.849383 8.732319 8.573167 5.297247 5.226280 37 H 9.144983 8.351117 9.286520 5.692271 6.842758 38 H 11.039565 9.045890 10.877647 7.055896 8.965066 39 H 9.438867 7.172356 9.364331 4.994297 8.083591 40 H 7.124825 6.295287 7.463736 2.746009 5.624406 41 H 3.373394 5.179404 4.030218 3.191447 4.534350 42 H 3.394537 7.931503 4.656368 6.953835 6.063528 43 H 2.135924 8.004472 4.045213 6.574025 4.562384 44 H 2.793726 5.177804 2.739587 3.623333 2.602756 45 H 4.102854 4.600617 3.820590 2.524058 3.065589 46 H 4.280475 7.318537 6.165951 2.697495 3.063262 47 H 4.465694 8.553284 6.812671 3.957091 2.528874 48 H 3.114185 7.831491 5.680814 3.791713 2.480243 36 37 38 39 40 36 H 0.000000 37 H 2.317128 0.000000 38 H 4.726813 2.461832 0.000000 39 H 6.313658 4.961178 4.304434 0.000000 40 H 4.768532 4.301878 4.961564 2.477191 0.000000 41 H 8.273627 8.881360 10.163113 7.390559 5.495507 42 H 11.117508 12.276685 13.954819 11.624517 9.541396 43 H 9.708790 11.156318 13.127269 11.552074 9.245108 44 H 6.014407 7.080921 9.019226 8.232733 6.046734 45 H 4.819563 5.503861 7.300451 6.585273 4.514201 46 H 5.847159 6.912965 8.486578 6.394255 4.059098 47 H 5.423663 7.010767 8.907453 7.566575 5.176790 48 H 6.739571 8.146674 9.955336 8.099987 5.714604 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464174 5.954517 4.501021 0.000000 45 H 4.570537 7.184636 6.069118 1.775149 0.000000 46 H 3.531459 6.473054 6.116031 4.770346 4.395220 47 H 4.927672 6.944875 6.045171 4.950739 4.850771 48 H 3.565328 5.207895 4.621231 4.449632 4.754612 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319811 0.0727029 0.0650475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2299666332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1713274555 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000004 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000044 -0.000000597 -0.000000526 2 9 0.000000050 -0.000000266 -0.000000286 3 9 0.000000499 0.000000415 0.000000306 4 8 0.000000044 0.000000013 0.000000265 5 7 -0.000000271 -0.000000409 0.000000313 6 7 -0.000000784 0.000000575 0.000000085 7 7 -0.000000359 0.000000361 0.000000490 8 7 0.000000021 -0.000000251 -0.000000113 9 7 -0.000000242 0.000000411 0.000000344 10 6 -0.000000246 0.000000381 0.000000301 11 6 -0.000000531 0.000000390 0.000000278 12 6 -0.000000253 -0.000000030 0.000000059 13 6 0.000000017 0.000000078 -0.000000220 14 6 0.000000275 -0.000000107 -0.000000174 15 6 0.000000572 -0.000000152 -0.000000186 16 6 0.000000196 -0.000000169 -0.000000211 17 6 -0.000000153 -0.000000406 -0.000000431 18 6 -0.000000007 -0.000000214 -0.000000150 19 6 -0.000000210 0.000000401 0.000000199 20 6 -0.000000042 -0.000000128 -0.000000029 21 6 -0.000000267 -0.000000152 -0.000000054 22 6 -0.000000283 -0.000000012 0.000000003 23 6 -0.000000118 0.000000156 0.000000197 24 6 0.000000030 0.000000225 0.000000227 25 6 0.000000046 0.000000121 0.000000066 26 6 0.000000138 -0.000000174 0.000000082 27 6 0.000000350 0.000000191 0.000000084 28 6 0.000000451 0.000000226 0.000000212 29 6 0.000000321 0.000000096 0.000000050 30 6 0.000000173 -0.000000063 -0.000000150 31 6 0.000000074 -0.000000201 -0.000000213 32 1 -0.000000598 0.000000564 0.000000502 33 1 -0.000000290 0.000000108 0.000000124 34 1 0.000000124 0.000000128 0.000000046 35 1 0.000000161 -0.000000456 -0.000000335 36 1 -0.000000214 -0.000000536 -0.000000446 37 1 -0.000000322 -0.000000308 -0.000000208 38 1 -0.000000422 -0.000000061 -0.000000064 39 1 0.000000085 0.000000402 0.000000314 40 1 0.000000176 0.000000166 0.000000132 41 1 0.000000303 0.000000346 0.000000163 42 1 0.000000434 0.000000117 0.000000088 43 1 0.000000213 -0.000000234 -0.000000202 44 1 -0.000000371 -0.000000280 -0.000000048 45 1 -0.000000288 0.000000012 -0.000000146 46 1 0.000000487 -0.000000063 -0.000000159 47 1 0.000000531 -0.000000403 -0.000000369 48 1 0.000000546 -0.000000211 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000784 RMS 0.000000287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000058 Search for a local minimum. Step number 22 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.68D-11 DEPred=-5.40D-12 R= 3.12D+00 Trust test= 3.12D+00 RLast= 3.73D-05 DXMaxT set to 1.53D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 ITU= 0 0 Eigenvalues --- 0.00225 0.00270 0.00295 0.00401 0.00545 Eigenvalues --- 0.00724 0.00950 0.01029 0.01371 0.01553 Eigenvalues --- 0.01742 0.01870 0.01949 0.02017 0.02028 Eigenvalues --- 0.02085 0.02092 0.02111 0.02129 0.02134 Eigenvalues --- 0.02137 0.02162 0.02168 0.02177 0.02187 Eigenvalues --- 0.02200 0.02214 0.02223 0.02229 0.02364 Eigenvalues --- 0.02423 0.02492 0.03452 0.04220 0.04446 Eigenvalues --- 0.04780 0.04917 0.05163 0.05475 0.05536 Eigenvalues --- 0.05590 0.05864 0.06207 0.07019 0.07223 Eigenvalues --- 0.07713 0.07832 0.08533 0.09738 0.13089 Eigenvalues --- 0.15220 0.15645 0.15899 0.15942 0.15992 Eigenvalues --- 0.16000 0.16001 0.16005 0.16009 0.16014 Eigenvalues --- 0.16017 0.16093 0.16108 0.17274 0.18086 Eigenvalues --- 0.19127 0.19722 0.20818 0.22037 0.22381 Eigenvalues --- 0.22572 0.22944 0.23418 0.23687 0.23740 Eigenvalues --- 0.23971 0.24572 0.24768 0.24895 0.24950 Eigenvalues --- 0.25026 0.25128 0.25333 0.25835 0.26017 Eigenvalues --- 0.26852 0.27915 0.28227 0.29519 0.30417 Eigenvalues --- 0.31780 0.32082 0.34173 0.34274 0.34424 Eigenvalues --- 0.34570 0.34987 0.35004 0.35319 0.35351 Eigenvalues --- 0.35387 0.35416 0.35451 0.35542 0.35567 Eigenvalues --- 0.35758 0.35821 0.35940 0.36167 0.37797 Eigenvalues --- 0.38697 0.40390 0.41037 0.41529 0.41866 Eigenvalues --- 0.42523 0.44446 0.44828 0.45130 0.45362 Eigenvalues --- 0.45929 0.46040 0.46326 0.46457 0.46873 Eigenvalues --- 0.47213 0.47538 0.48197 0.49032 0.51340 Eigenvalues --- 0.51790 0.52397 0.52913 0.55464 0.56128 Eigenvalues --- 0.61114 0.63177 1.25570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.01718606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24904677D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 -0.00000 0.00000 -0.00000 -0.00000 3.31651 R2 3.26913 -0.00000 0.00000 -0.00000 -0.00000 3.26913 R3 2.58101 -0.00000 0.00000 -0.00000 -0.00000 2.58101 R4 2.54679 -0.00000 0.00000 -0.00000 -0.00000 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84283 -0.00000 0.00000 -0.00000 -0.00000 1.84283 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55923 0.00000 0.00000 0.00000 0.00000 2.55923 R9 2.73528 -0.00000 0.00000 -0.00000 -0.00000 2.73528 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.46453 -0.00000 0.00000 -0.00000 -0.00000 2.46453 R14 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R18 2.94968 -0.00000 0.00000 0.00000 0.00000 2.94968 R19 2.06194 -0.00000 0.00000 -0.00000 -0.00000 2.06194 R20 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R21 2.97289 -0.00000 0.00000 -0.00000 -0.00000 2.97288 R22 2.88789 -0.00000 0.00000 -0.00000 -0.00000 2.88789 R23 2.91134 -0.00000 0.00000 -0.00000 -0.00000 2.91134 R24 2.84912 -0.00000 0.00000 -0.00000 -0.00000 2.84912 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78246 -0.00000 0.00000 -0.00000 -0.00000 2.78246 R32 2.70747 -0.00000 0.00000 -0.00000 -0.00000 2.70747 R33 2.65633 -0.00000 0.00000 0.00000 0.00000 2.65633 R34 2.65555 -0.00000 0.00000 -0.00000 -0.00000 2.65555 R35 2.62256 -0.00000 0.00000 -0.00000 -0.00000 2.62256 R36 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05030 R37 2.65600 -0.00000 0.00000 0.00000 0.00000 2.65600 R38 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R39 2.65394 -0.00000 0.00000 -0.00000 -0.00000 2.65394 R40 2.62461 -0.00000 0.00000 -0.00000 -0.00000 2.62461 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 R43 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R44 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63539 -0.00000 0.00000 -0.00000 -0.00000 2.63539 R49 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62202 -0.00000 0.00000 0.00000 0.00000 2.62202 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 -0.00000 0.00000 -0.00000 -0.00000 1.55631 A2 1.86805 0.00000 0.00000 -0.00000 -0.00000 1.86805 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10197 -0.00000 0.00000 -0.00000 -0.00000 2.10197 A5 2.26482 0.00000 0.00000 0.00000 0.00000 2.26482 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78651 -0.00000 0.00000 0.00000 0.00000 1.78651 A8 1.96732 -0.00000 0.00000 0.00000 0.00000 1.96732 A9 2.01421 -0.00000 0.00000 -0.00000 -0.00000 2.01421 A10 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14790 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A14 2.21194 -0.00000 0.00000 -0.00000 -0.00000 2.21194 A15 1.95501 -0.00000 0.00000 -0.00000 -0.00000 1.95501 A16 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A17 1.85699 -0.00000 0.00000 -0.00000 -0.00000 1.85699 A18 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A19 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A20 1.90124 -0.00000 0.00000 -0.00000 -0.00000 1.90124 A21 1.91836 -0.00000 0.00000 -0.00000 -0.00000 1.91836 A22 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A23 1.86778 0.00000 0.00000 0.00000 0.00000 1.86778 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92630 A29 1.88476 0.00000 0.00000 0.00000 0.00000 1.88476 A30 1.91501 0.00000 0.00000 -0.00000 -0.00000 1.91501 A31 1.90622 -0.00000 0.00000 -0.00000 -0.00000 1.90622 A32 1.89262 0.00000 0.00000 -0.00000 -0.00000 1.89261 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93021 0.00000 0.00000 0.00000 0.00000 1.93021 A35 1.92716 -0.00000 0.00000 0.00000 0.00000 1.92716 A36 1.90211 -0.00000 0.00000 -0.00000 -0.00000 1.90211 A37 1.89434 -0.00000 0.00000 0.00000 0.00000 1.89434 A38 1.89425 -0.00000 0.00000 -0.00000 -0.00000 1.89425 A39 1.98098 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.857412D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012840 7.924373 6.660130 2 9 0 -2.047337 10.794594 2.836737 3 9 0 2.376565 9.523797 -0.064617 4 8 0 1.081048 8.395015 4.428877 5 7 0 1.118293 11.148972 5.103251 6 7 0 2.119166 10.854312 5.976997 7 7 0 2.779818 12.463103 4.512584 8 7 0 -0.512589 7.355227 6.483319 9 7 0 3.788962 4.319987 12.032124 10 6 0 3.084713 11.670557 5.580848 11 6 0 1.538774 12.101056 4.236750 12 6 0 -0.117567 10.395738 5.122926 13 6 0 -0.068494 9.165839 4.163054 14 6 0 -1.364870 8.293869 4.347395 15 6 0 -1.341904 7.065307 3.418094 16 6 0 -1.496076 7.845196 5.780785 17 6 0 -2.218991 7.247926 8.040328 18 6 0 -0.892248 7.016374 7.771542 19 6 0 2.999877 4.781352 11.312376 20 6 0 0.106375 6.451580 8.694453 21 6 0 -0.134399 6.378041 10.077392 22 6 0 0.807479 5.830381 10.936994 23 6 0 2.025033 5.346962 10.427793 24 6 0 2.280090 5.425273 9.048964 25 6 0 1.329630 5.971727 8.196313 26 6 0 0.045855 9.656481 2.720277 27 6 0 1.172545 9.349258 1.951804 28 6 0 1.280205 9.835467 0.654517 29 6 0 0.300908 10.631974 0.073373 30 6 0 -0.828011 10.946906 0.829178 31 6 0 -0.932498 10.457542 2.123319 32 1 0 4.041266 11.700777 6.083774 33 1 0 0.914567 12.485592 3.442673 34 1 0 0.968408 8.011562 5.318403 35 1 0 -2.228174 8.916165 4.099643 36 1 0 -2.765653 7.040923 8.948207 37 1 0 -1.058010 6.769523 10.490730 38 1 0 0.614154 5.780874 12.003030 39 1 0 3.220609 5.055714 8.655092 40 1 0 1.525113 6.026241 7.131987 41 1 0 1.961840 8.743128 2.375064 42 1 0 0.426984 10.992425 -0.940761 43 1 0 -1.626484 11.563833 0.433148 44 1 0 -0.946147 11.052347 4.852957 45 1 0 -0.255043 10.056692 6.149954 46 1 0 -0.444972 6.473761 3.611353 47 1 0 -2.223083 6.440154 3.585303 48 1 0 -1.332251 7.379114 2.371524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877367 0.000000 3 F 8.765049 5.440927 0.000000 4 O 4.686141 4.252021 4.810821 0.000000 5 N 5.467008 3.909461 5.561592 2.835568 0.000000 6 N 5.948840 5.217715 6.191739 3.085856 1.360883 7 N 7.665958 5.375296 5.454622 4.409327 2.199203 8 N 2.570300 5.242352 7.478327 2.800280 4.353948 9 N 9.386929 12.670362 13.244080 9.041461 10.088448 10 C 7.237328 5.885184 6.081228 4.008852 2.089727 11 C 6.635861 4.065350 5.083888 3.739140 1.354287 12 C 4.105271 3.018238 5.821648 2.433368 1.447445 13 C 4.055343 2.885789 4.896902 1.409355 2.495045 14 C 2.863753 3.000246 5.914128 2.449364 3.858631 15 C 3.747109 3.839686 5.656895 2.942873 5.056544 16 C 1.755019 4.203601 7.209978 2.961676 4.267190 17 C 1.729948 6.299657 9.591082 5.024803 5.914561 18 C 2.560588 6.321510 8.853118 4.119218 5.314171 19 C 8.226466 11.552918 12.341608 8.007685 9.090664 20 C 4.004634 7.603492 9.555814 4.787699 5.998850 21 C 4.728027 8.694386 10.911511 6.119740 7.005219 22 C 6.105015 9.920058 11.710628 7.000555 7.900416 23 C 6.798419 10.192401 11.298681 6.794757 7.926931 24 C 6.321956 9.281595 9.993226 5.621590 7.048343 25 C 5.002972 7.961722 9.052969 4.486390 6.034531 26 C 5.279987 2.385439 3.633930 2.362675 3.009355 27 C 6.458799 3.638645 2.355012 2.656096 3.629537 28 C 7.625609 4.093231 1.347701 4.044794 4.641417 29 C 7.854769 3.629997 2.357000 4.958126 5.122019 30 C 6.921646 2.353773 3.618482 4.807752 4.700705 31 C 5.597091 1.365809 4.075395 3.691068 3.682908 32 H 8.022084 6.959562 6.731507 4.735994 3.132042 33 H 6.825048 3.464030 4.817754 4.211073 2.141396 34 H 4.202163 4.795691 5.765993 0.975183 3.148348 35 H 2.855775 2.270711 6.238100 3.366146 4.146263 36 H 2.465133 7.208058 10.669493 6.087284 6.837016 37 H 4.452924 8.704228 11.436682 6.630525 7.276043 38 H 6.804135 10.781552 12.757103 8.026177 8.756573 39 H 7.145975 9.723130 9.834099 5.795648 7.359557 40 H 4.941516 7.344982 8.046675 3.621476 5.524820 41 H 6.616616 4.527158 2.594896 2.261664 3.733987 42 H 8.889257 4.520054 2.593330 6.000613 6.085433 43 H 7.344587 2.558531 4.520389 5.773906 5.432842 44 H 4.161888 2.311752 6.128574 3.369092 2.081802 45 H 3.523139 3.838518 6.769803 2.740150 2.043211 46 H 4.241847 4.673030 5.547661 2.586175 5.150452 47 H 3.504453 4.421809 6.632310 3.930697 5.970086 48 H 4.638300 3.520409 4.928465 3.329980 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407504 6.388594 0.000000 9 N 9.063673 11.129788 7.648873 0.000000 10 C 1.324943 1.364653 5.690089 9.805397 0.000000 11 C 2.218037 1.321874 5.637203 11.241718 2.093288 12 C 2.437766 3.611281 3.354313 9.995636 3.476989 13 C 3.305629 4.371155 2.976435 10.014216 4.269247 14 C 4.620604 5.881176 2.483869 10.070193 5.720334 15 C 5.734418 6.879150 3.188640 10.395388 6.743944 16 C 4.707786 6.420021 1.304174 8.912798 5.971348 17 C 6.006909 8.039349 2.312487 7.784778 7.330620 18 C 5.197958 7.332921 1.385092 6.880173 6.502060 19 C 8.131590 10.261330 6.502465 1.163422 8.962074 20 C 5.551571 7.795751 2.467551 5.407881 6.767774 21 C 6.475244 8.745726 3.743698 4.842451 7.654562 22 C 7.180666 9.442254 4.889065 3.517078 8.245105 23 C 7.081620 9.284334 5.102111 2.596151 8.037640 24 C 6.239979 8.388058 4.255151 3.521022 7.188798 25 C 5.421104 7.603346 2.870922 4.846649 6.511348 26 C 4.042232 4.308601 4.446134 11.366596 4.634008 27 C 4.400393 4.340156 5.229767 11.565123 4.713256 28 C 5.483675 4.902856 6.583360 12.890474 5.558106 29 C 6.181284 5.404130 7.244739 13.964935 6.257836 30 C 5.932492 5.374268 6.705889 13.810810 6.197697 31 C 4.931624 4.848933 5.367521 12.575618 5.437269 32 H 2.102944 2.154305 6.307221 9.482752 1.081130 33 H 3.245756 2.150437 6.132124 12.194996 3.153666 34 H 3.136752 4.873065 1.995284 8.164392 4.235076 35 H 5.116662 6.150713 3.325909 10.966085 6.165015 36 H 6.872516 8.934597 3.354215 7.738024 8.185317 37 H 6.866858 9.104065 4.086548 5.645287 8.080176 38 H 8.019844 10.268839 5.849389 3.494917 9.057398 39 H 6.481442 8.498474 4.892967 3.502666 7.295587 40 H 4.999717 7.061781 2.517778 5.661065 6.057779 41 H 4.178010 4.367641 4.992677 10.777818 4.484165 42 H 7.123056 6.118635 8.320395 14.970640 7.074939 43 H 6.728118 6.071736 7.453703 14.708385 6.978938 44 H 3.270907 3.998613 4.063834 10.921830 4.142445 45 H 2.510574 4.205018 2.734113 9.157712 3.752654 46 H 5.600027 6.861757 3.004953 9.668212 6.583637 47 H 6.637780 7.884465 3.487355 10.582466 7.714404 48 H 6.081835 6.880421 4.192764 11.353954 6.944481 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347273 1.560902 0.000000 14 C 4.789370 2.564190 1.573183 0.000000 15 C 5.858948 3.936652 2.566861 1.540614 0.000000 16 C 5.450386 2.972933 2.529653 1.507691 2.492851 17 C 7.220863 4.778696 4.830764 3.932082 4.708256 18 C 6.652715 4.362958 4.280182 3.685126 4.376882 19 C 10.284813 8.919029 8.930366 8.938666 9.294472 20 C 7.337538 5.325630 5.285013 4.945251 5.505828 21 C 8.346586 6.378785 6.538773 6.165819 6.802694 22 C 9.205945 7.449938 7.601242 7.362791 7.916992 23 C 9.175143 7.630366 7.629786 7.559560 7.963973 24 C 8.262749 6.772596 6.586334 6.604493 6.893131 25 C 7.300038 5.577810 5.331443 5.240882 5.582508 26 C 3.241056 2.519114 1.528205 2.548405 3.021093 27 C 3.595483 3.579878 2.542331 3.645706 3.699850 28 C 4.246428 4.715332 3.818013 4.796904 4.710265 29 C 4.585218 5.072368 4.360218 5.148671 5.158207 30 C 4.306423 4.386888 3.855359 4.438994 4.693972 31 C 3.643475 3.108951 2.564277 3.132880 3.653945 32 H 3.135951 4.463434 5.196653 6.621808 7.587618 33 H 1.080769 2.873332 3.536398 4.856428 5.871265 34 H 4.268401 2.627137 1.934517 2.542979 3.137534 35 H 4.934797 2.773248 2.174988 1.092669 2.162326 36 H 8.144376 5.735845 5.889620 4.969863 5.710500 37 H 8.618631 6.545776 6.838198 6.337063 7.084509 38 H 10.055582 8.316743 8.566751 8.297014 8.898150 39 H 8.484524 7.220489 6.920240 7.075911 7.230570 40 H 6.729484 5.082050 4.605565 4.609565 4.805460 41 H 3.862711 3.821754 2.738220 3.893446 3.849379 42 H 5.410338 6.117260 5.443422 6.201414 6.127874 43 H 4.977434 5.063131 4.699990 5.107096 5.406257 44 H 2.766647 1.091129 2.192065 2.835511 4.255812 45 H 3.325290 1.090246 2.185450 2.754720 4.194367 46 H 5.999402 4.215917 2.773697 2.168125 1.091679 47 H 6.828014 4.737524 3.522132 2.180270 1.093276 48 H 5.832546 4.259777 2.828259 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758816 6.635275 5.716770 0.000000 20 C 3.605479 2.543497 1.472415 4.244471 0.000000 21 C 4.739993 3.041686 2.509730 3.728041 1.405667 22 C 5.996027 4.422627 3.783615 2.459264 2.430314 23 C 6.343033 5.227370 4.284056 1.432732 2.811743 24 C 5.549455 4.957937 3.771887 2.460846 2.429818 25 C 4.162845 3.774351 2.491678 3.730491 1.405259 26 C 3.876211 6.263673 5.776286 10.311028 6.779810 27 C 4.903554 7.279302 6.601142 10.574745 7.415967 28 C 6.160157 8.572627 7.957316 11.920206 8.801655 29 C 6.600745 9.015211 8.588247 12.954899 9.583139 30 C 5.880929 8.223013 7.978071 12.750067 9.107336 31 C 4.529794 6.853298 6.614052 11.494411 7.765745 32 H 6.754218 7.927597 7.009404 8.735056 7.060671 33 H 5.728110 7.641384 7.205278 11.208749 8.040128 34 H 2.512998 4.260460 3.235789 7.105549 3.817637 35 H 2.123483 4.279264 4.344738 9.821034 5.712843 36 H 3.505887 1.079785 2.212417 6.628445 2.942833 37 H 4.851036 2.753401 2.735397 4.592861 2.164138 38 H 6.887005 5.087432 4.658455 2.677260 3.413850 39 H 6.187888 5.896861 4.641168 2.680514 3.412981 40 H 3.776497 4.041771 2.689429 4.604382 2.152912 41 H 4.935829 7.197929 6.344247 9.831009 6.973422 42 H 7.666968 10.083770 9.667139 13.976286 10.656426 43 H 6.514790 8.766259 8.664324 13.629485 9.868490 44 H 3.383652 5.123775 4.980975 9.829577 6.085388 45 H 2.562648 3.914048 3.504157 8.066866 4.427407 46 H 2.773462 4.833456 4.219202 8.604475 5.112962 47 H 2.706072 4.527666 4.430322 9.473046 5.615151 48 H 3.444870 5.739238 5.430044 10.269105 6.550526 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056537 9.095798 9.049580 7.933927 6.724021 27 C 8.749938 9.656574 9.412094 8.184986 7.101147 28 C 10.136344 11.045068 10.780462 9.535005 8.474056 29 C 10.879606 11.888237 11.752360 10.563528 9.421164 30 C 10.338523 11.446466 11.473127 10.378516 9.147814 31 C 8.974773 10.105395 10.189667 9.143796 7.881689 32 H 7.855996 8.274821 7.956548 7.160729 6.681153 33 H 9.078656 10.023380 10.049133 9.118292 8.074640 34 H 5.150975 6.029263 5.858533 4.725091 3.545952 35 H 6.823448 8.092381 8.418697 7.550268 6.173361 36 H 2.939041 4.264734 5.292386 5.299056 4.298821 37 H 1.084972 2.135695 3.395997 3.876675 3.406119 38 H 2.150587 1.084555 2.158757 3.410029 3.878070 39 H 3.876540 3.410334 2.157938 1.084567 2.150665 40 H 3.398993 3.877040 3.402011 2.146149 1.083502 41 H 8.325485 9.117197 8.739816 7.459918 6.478217 42 H 11.958569 12.956564 12.793320 11.585413 10.464622 43 H 11.051253 12.211774 12.323798 11.277212 10.013840 44 H 7.057109 8.207292 8.512234 7.725221 6.493835 45 H 5.382546 6.473516 6.758714 6.023388 4.835878 46 H 6.474201 7.459731 7.337197 6.171945 4.941975 47 H 6.820093 7.975180 8.127806 7.152632 5.839744 48 H 7.862403 8.963498 8.961276 7.839305 6.557020 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389584 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608526 5.552692 6.370218 7.159437 7.203399 33 H 3.046373 3.482217 3.864023 3.894183 3.497783 34 H 3.210470 3.628374 5.017537 5.901055 5.656545 35 H 2.760783 4.045450 5.002272 5.054810 4.096377 36 H 7.316614 8.353890 9.641770 10.052966 9.215736 37 H 8.362594 9.194763 10.564959 11.193146 10.528485 38 H 10.075356 10.680464 12.069470 12.882081 12.394462 39 H 8.152799 8.219681 9.519474 10.642613 10.599169 40 H 5.901697 6.164499 7.518497 8.516776 8.335198 41 H 2.150438 1.081449 2.148980 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735112 3.975683 4.905542 4.957447 4.026893 45 H 3.466034 4.490316 5.710145 6.129018 5.425074 46 H 3.341352 3.693094 4.797935 5.510387 5.281689 47 H 4.030026 4.760409 5.691281 6.022917 5.463814 48 H 2.684624 3.214286 3.975765 4.304626 3.919468 31 32 33 34 35 31 C 0.000000 32 H 6.478361 0.000000 33 H 3.043900 4.167445 0.000000 34 H 4.450261 4.861949 4.851619 0.000000 35 H 2.821431 7.141198 4.800962 3.538618 0.000000 36 H 7.849385 8.732317 8.573176 5.297247 5.226279 37 H 9.144988 8.351116 9.286529 5.692275 6.842759 38 H 11.039567 9.045879 10.877647 7.055898 8.965066 39 H 9.438861 7.172308 9.364305 4.994290 8.083590 40 H 7.124818 6.295247 7.463713 2.745998 5.624405 41 H 3.373394 5.179404 4.030212 3.191448 4.534350 42 H 3.394537 7.931512 4.656369 6.953835 6.063529 43 H 2.135925 8.004481 4.045222 6.574025 4.562385 44 H 2.793725 5.177805 2.739590 3.623332 2.602757 45 H 4.102854 4.600616 3.820590 2.524058 3.065587 46 H 4.280472 7.318531 6.165948 2.697499 3.063262 47 H 4.465694 8.553279 6.812673 3.957092 2.528874 48 H 3.114183 7.831491 5.680816 3.791717 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317127 0.000000 38 H 4.726813 2.461831 0.000000 39 H 6.313660 4.961178 4.304434 0.000000 40 H 4.768533 4.301878 4.961564 2.477191 0.000000 41 H 8.273627 8.881365 10.163117 7.390552 5.495500 42 H 11.117508 12.276689 13.954821 11.624511 9.541390 43 H 9.708792 11.156322 13.127271 11.552068 9.245103 44 H 6.014415 7.080930 9.019230 8.232720 6.046722 45 H 4.819569 5.503869 7.300454 6.585260 4.514187 46 H 5.847157 6.912968 8.486583 6.394266 4.059110 47 H 5.423657 7.010763 8.907452 7.566585 5.176801 48 H 6.739568 8.146675 9.955339 8.099996 5.714612 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464173 5.954515 4.501021 0.000000 45 H 4.570538 7.184636 6.069118 1.775149 0.000000 46 H 3.531456 6.473050 6.116027 4.770347 4.395221 47 H 4.927672 6.944875 6.045172 4.950741 4.850770 48 H 3.565331 5.207894 4.621228 4.449632 4.754612 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319811 0.0727030 0.0650475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2302373304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1715981528 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000004 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000018 -0.000000560 -0.000000435 2 9 -0.000000007 -0.000000320 -0.000000260 3 9 0.000000539 0.000000410 0.000000284 4 8 0.000000122 0.000000094 0.000000116 5 7 -0.000000278 -0.000000006 0.000000218 6 7 -0.000000559 0.000000285 0.000000218 7 7 -0.000000478 0.000000363 0.000000458 8 7 0.000000090 -0.000000102 -0.000000142 9 7 -0.000000205 0.000000418 0.000000364 10 6 -0.000000434 0.000000480 0.000000318 11 6 -0.000000392 0.000000280 0.000000188 12 6 -0.000000241 -0.000000045 0.000000024 13 6 -0.000000009 -0.000000034 -0.000000112 14 6 0.000000234 -0.000000177 -0.000000218 15 6 0.000000498 -0.000000200 -0.000000240 16 6 0.000000087 -0.000000280 -0.000000272 17 6 -0.000000175 -0.000000414 -0.000000367 18 6 -0.000000118 -0.000000269 -0.000000131 19 6 -0.000000135 0.000000307 0.000000294 20 6 -0.000000076 -0.000000103 -0.000000024 21 6 -0.000000295 -0.000000112 -0.000000104 22 6 -0.000000330 0.000000000 0.000000030 23 6 -0.000000132 0.000000167 0.000000180 24 6 0.000000044 0.000000229 0.000000159 25 6 0.000000018 0.000000102 0.000000055 26 6 0.000000171 -0.000000052 0.000000049 27 6 0.000000331 0.000000188 0.000000105 28 6 0.000000418 0.000000227 0.000000165 29 6 0.000000335 0.000000089 0.000000044 30 6 0.000000208 -0.000000093 -0.000000121 31 6 0.000000132 -0.000000132 -0.000000168 32 1 -0.000000594 0.000000552 0.000000519 33 1 -0.000000335 0.000000109 0.000000126 34 1 0.000000114 0.000000109 0.000000074 35 1 0.000000130 -0.000000400 -0.000000318 36 1 -0.000000187 -0.000000536 -0.000000444 37 1 -0.000000342 -0.000000288 -0.000000218 38 1 -0.000000406 -0.000000057 -0.000000007 39 1 0.000000129 0.000000376 0.000000307 40 1 0.000000174 0.000000154 0.000000098 41 1 0.000000348 0.000000312 0.000000199 42 1 0.000000439 0.000000115 0.000000069 43 1 0.000000192 -0.000000232 -0.000000193 44 1 -0.000000333 -0.000000211 -0.000000101 45 1 -0.000000322 -0.000000070 -0.000000070 46 1 0.000000537 -0.000000085 -0.000000137 47 1 0.000000549 -0.000000379 -0.000000367 48 1 0.000000561 -0.000000212 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000594 RMS 0.000000274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000022 Search for a local minimum. Step number 23 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 DE= -1.32D-11 DEPred=-2.86D-12 R= 4.62D+00 Trust test= 4.62D+00 RLast= 2.36D-05 DXMaxT set to 1.53D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= 0 0 0 Eigenvalues --- 0.00184 0.00249 0.00291 0.00327 0.00475 Eigenvalues --- 0.00755 0.00963 0.01003 0.01363 0.01555 Eigenvalues --- 0.01742 0.01880 0.01942 0.02010 0.02026 Eigenvalues --- 0.02085 0.02092 0.02110 0.02129 0.02132 Eigenvalues --- 0.02138 0.02162 0.02172 0.02177 0.02187 Eigenvalues --- 0.02209 0.02216 0.02224 0.02229 0.02376 Eigenvalues --- 0.02427 0.02505 0.03419 0.04430 0.04594 Eigenvalues --- 0.04779 0.04931 0.05176 0.05489 0.05573 Eigenvalues --- 0.05588 0.05812 0.06239 0.07013 0.07354 Eigenvalues --- 0.07722 0.07874 0.08490 0.09774 0.13179 Eigenvalues --- 0.15327 0.15731 0.15883 0.15956 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16018 Eigenvalues --- 0.16022 0.16100 0.16153 0.17290 0.18229 Eigenvalues --- 0.19252 0.19659 0.20869 0.22043 0.22405 Eigenvalues --- 0.22502 0.22958 0.23479 0.23736 0.23811 Eigenvalues --- 0.23993 0.24634 0.24639 0.24900 0.24978 Eigenvalues --- 0.25083 0.25118 0.25314 0.25662 0.25878 Eigenvalues --- 0.26700 0.28183 0.28900 0.29548 0.30409 Eigenvalues --- 0.31826 0.32412 0.34239 0.34271 0.34443 Eigenvalues --- 0.34580 0.34964 0.35043 0.35295 0.35363 Eigenvalues --- 0.35387 0.35415 0.35451 0.35544 0.35621 Eigenvalues --- 0.35771 0.35829 0.35924 0.36233 0.37838 Eigenvalues --- 0.39773 0.40494 0.41555 0.41792 0.41964 Eigenvalues --- 0.42525 0.44813 0.44823 0.45159 0.45510 Eigenvalues --- 0.45958 0.46096 0.46444 0.46723 0.47182 Eigenvalues --- 0.47468 0.48060 0.48733 0.50031 0.51612 Eigenvalues --- 0.52399 0.52674 0.53600 0.55460 0.56524 Eigenvalues --- 0.61151 0.63859 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.22037012D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84445027D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 -0.00000 0.00000 0.00000 0.00000 3.31651 R2 3.26913 -0.00000 0.00000 -0.00000 -0.00000 3.26913 R3 2.58101 -0.00000 0.00000 0.00000 0.00000 2.58101 R4 2.54678 -0.00000 0.00000 -0.00000 -0.00000 2.54678 R5 2.66329 0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 -0.00000 0.00000 0.00000 0.00000 1.84283 R7 2.57170 -0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55923 0.00000 0.00000 -0.00000 -0.00000 2.55923 R9 2.73528 -0.00000 0.00000 -0.00000 -0.00000 2.73527 R10 2.50378 0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57882 -0.00000 0.00000 0.00000 0.00000 2.57882 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.46453 0.00000 0.00000 0.00000 0.00000 2.46453 R14 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R15 2.19855 -0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.04304 -0.00000 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1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91204 A4 2.10197 -0.00000 0.00000 0.00000 0.00000 2.10197 A5 2.26482 0.00000 0.00000 -0.00000 -0.00000 2.26482 A6 1.78299 0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78651 0.00000 0.00000 -0.00000 -0.00000 1.78651 A8 1.96732 -0.00000 0.00000 -0.00000 -0.00000 1.96732 A9 2.01421 -0.00000 0.00000 0.00000 0.00000 2.01421 A10 2.12105 -0.00000 0.00000 0.00000 0.00000 2.12105 A11 2.14790 0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92894 -0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A14 2.21194 -0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95501 -0.00000 0.00000 0.00000 0.00000 1.95501 A16 1.90907 0.00000 0.00000 -0.00000 -0.00000 1.90907 A17 1.85699 -0.00000 0.00000 0.00000 0.00000 1.85699 A18 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A19 1.91582 0.00000 0.00000 -0.00000 -0.00000 1.91582 A20 1.90124 -0.00000 0.00000 0.00000 0.00000 1.90124 A21 1.91836 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00161 D121 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D122 0.00150 -0.00000 0.00000 0.00000 0.00000 0.00150 D123 -0.00814 -0.00000 0.00000 0.00000 0.00000 -0.00814 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.535583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012836 7.924381 6.660133 2 9 0 -2.047340 10.794586 2.836732 3 9 0 2.376573 9.523807 -0.064613 4 8 0 1.081051 8.395019 4.428878 5 7 0 1.118283 11.148977 5.103254 6 7 0 2.119157 10.854321 5.977001 7 7 0 2.779803 12.463116 4.512589 8 7 0 -0.512587 7.355222 6.483317 9 7 0 3.788957 4.319970 12.032121 10 6 0 3.084701 11.670571 5.580853 11 6 0 1.538761 12.101064 4.236754 12 6 0 -0.117573 10.395738 5.122926 13 6 0 -0.068494 9.165839 4.163053 14 6 0 -1.364867 8.293864 4.347392 15 6 0 -1.341895 7.065301 3.418093 16 6 0 -1.496074 7.845193 5.780783 17 6 0 -2.218985 7.247935 8.040330 18 6 0 -0.892245 7.016376 7.771542 19 6 0 2.999873 4.781337 11.312373 20 6 0 0.106378 6.451578 8.694452 21 6 0 -0.134383 6.378072 10.077395 22 6 0 0.807494 5.830408 10.936997 23 6 0 2.025031 5.346952 10.427791 24 6 0 2.280074 5.425232 9.048958 25 6 0 1.329616 5.971690 8.196307 26 6 0 0.045857 9.656481 2.720276 27 6 0 1.172549 9.349263 1.951806 28 6 0 1.280211 9.835472 0.654519 29 6 0 0.300912 10.631976 0.073374 30 6 0 -0.828010 10.946904 0.829176 31 6 0 -0.932498 10.457539 2.123317 32 1 0 4.041253 11.700795 6.083780 33 1 0 0.914552 12.485598 3.442677 34 1 0 0.968412 8.011566 5.318404 35 1 0 -2.228172 8.916157 4.099638 36 1 0 -2.765645 7.040936 8.948212 37 1 0 -1.057980 6.769583 10.490735 38 1 0 0.614180 5.780926 12.003037 39 1 0 3.220580 5.055645 8.655082 40 1 0 1.525088 6.026180 7.131977 41 1 0 1.961847 8.743136 2.375068 42 1 0 0.426990 10.992429 -0.940760 43 1 0 -1.626484 11.563828 0.433145 44 1 0 -0.946156 11.052343 4.852954 45 1 0 -0.255050 10.056691 6.149953 46 1 0 -0.444961 6.473757 3.611356 47 1 0 -2.223072 6.440146 3.585299 48 1 0 -1.332238 7.379107 2.371523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877362 0.000000 3 F 8.765050 5.440927 0.000000 4 O 4.686140 4.252021 4.810821 0.000000 5 N 5.466995 3.909461 5.561593 2.835570 0.000000 6 N 5.948829 5.217716 6.191738 3.085857 1.360884 7 N 7.665946 5.375295 5.454622 4.409328 2.199203 8 N 2.570301 5.242353 7.478328 2.800282 4.353951 9 N 9.386928 12.670367 13.244082 9.041465 10.088461 10 C 7.237316 5.885184 6.081227 4.008853 2.089727 11 C 6.635848 4.065350 5.083890 3.739141 1.354287 12 C 4.105260 3.018238 5.821648 2.433368 1.447445 13 C 4.055339 2.885789 4.896902 1.409354 2.495046 14 C 2.863754 3.000246 5.914129 2.449365 3.858631 15 C 3.747117 3.839687 5.656897 2.942873 5.056545 16 C 1.755019 4.203600 7.209979 2.961677 4.267189 17 C 1.729948 6.299653 9.591082 5.024802 5.914551 18 C 2.560588 6.321509 8.853118 4.119218 5.314168 19 C 8.226465 11.552922 12.341610 8.007689 9.090676 20 C 4.004634 7.603493 9.555814 4.787700 5.998851 21 C 4.728027 8.694378 10.911501 6.119730 7.005197 22 C 6.105015 9.920052 11.710620 7.000549 7.900401 23 C 6.798418 10.192404 11.298683 6.794760 7.926940 24 C 6.321955 9.281607 9.993237 5.621604 7.048375 25 C 5.002971 7.961734 9.052980 4.486405 6.034562 26 C 5.279985 2.385439 3.633930 2.362675 3.009356 27 C 6.458799 3.638646 2.355012 2.656095 3.629538 28 C 7.625609 4.093232 1.347701 4.044793 4.641417 29 C 7.854769 3.629997 2.357000 4.958126 5.122019 30 C 6.921645 2.353773 3.618482 4.807752 4.700705 31 C 5.597088 1.365809 4.075395 3.691068 3.682909 32 H 8.022073 6.959562 6.731505 4.735995 3.132042 33 H 6.825035 3.464029 4.817758 4.211075 2.141396 34 H 4.202162 4.795692 5.765992 0.975183 3.148349 35 H 2.855775 2.270711 6.238101 3.366147 4.146263 36 H 2.465134 7.208054 10.669493 6.087282 6.837003 37 H 4.452924 8.704209 11.436664 6.630506 7.276000 38 H 6.804136 10.781541 12.757090 8.026165 8.756546 39 H 7.145974 9.723149 9.834119 5.795671 7.359608 40 H 4.941513 7.345003 8.046696 3.621507 5.524876 41 H 6.616616 4.527158 2.594896 2.261663 3.733988 42 H 8.889257 4.520054 2.593330 6.000612 6.085433 43 H 7.344585 2.558531 4.520389 5.773905 5.432842 44 H 4.161876 2.311752 6.128574 3.369092 2.081801 45 H 3.523125 3.838519 6.769803 2.740150 2.043211 46 H 4.241854 4.673031 5.547667 2.586175 5.150454 47 H 3.504466 4.421808 6.632312 3.930698 5.970087 48 H 4.638308 3.520411 4.928466 3.329977 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407508 6.388598 0.000000 9 N 9.063689 11.129806 7.648874 0.000000 10 C 1.324942 1.364653 5.690093 9.805416 0.000000 11 C 2.218037 1.321874 5.637206 11.241733 2.093288 12 C 2.437767 3.611281 3.354316 9.995645 3.476989 13 C 3.305630 4.371156 2.976436 10.014220 4.269247 14 C 4.620605 5.881177 2.483868 10.070193 5.720335 15 C 5.734419 6.879151 3.188636 10.395381 6.743944 16 C 4.707786 6.420020 1.304174 8.912798 5.971347 17 C 6.006898 8.039338 2.312487 7.784776 7.330609 18 C 5.197956 7.332918 1.385093 6.880173 6.502057 19 C 8.131604 10.261346 6.502465 1.163422 8.962091 20 C 5.551573 7.795753 2.467551 5.407881 6.767776 21 C 6.475220 8.745702 3.743696 4.842451 7.654537 22 C 7.180650 9.442237 4.889064 3.517078 8.245087 23 C 7.081631 9.284346 5.102111 2.596151 8.037653 24 C 6.240018 8.388098 4.255154 3.521022 7.188841 25 C 5.421142 7.603383 2.870925 4.846648 6.511388 26 C 4.042233 4.308601 4.446136 11.366600 4.634008 27 C 4.400394 4.340156 5.229768 11.565126 4.713256 28 C 5.483675 4.902855 6.583361 12.890477 5.558105 29 C 6.181284 5.404129 7.244740 13.964939 6.257834 30 C 5.932492 5.374266 6.705890 13.810814 6.197695 31 C 4.931624 4.848932 5.367522 12.575623 5.437268 32 H 2.102944 2.154305 6.307225 9.482774 1.081130 33 H 3.245756 2.150437 6.132126 12.195008 3.153666 34 H 3.136754 4.873067 1.995286 8.164395 4.235077 35 H 5.116663 6.150713 3.325909 10.966087 6.165015 36 H 6.872503 8.934584 3.354215 7.738020 8.185303 37 H 6.866810 9.104017 4.086543 5.645288 8.080126 38 H 8.019813 10.268807 5.849387 3.494917 9.057364 39 H 6.481504 8.498538 4.892971 3.502665 7.295656 40 H 4.999783 7.061844 2.517784 5.661066 6.057849 41 H 4.178010 4.367642 4.992678 10.777820 4.484165 42 H 7.123055 6.118632 8.320396 14.970643 7.074937 43 H 6.728118 6.071734 7.453704 14.708390 6.978936 44 H 3.270907 3.998612 4.063836 10.921839 4.142444 45 H 2.510575 4.205018 2.734116 9.157722 3.752655 46 H 5.600028 6.861759 3.004948 9.668202 6.583639 47 H 6.637781 7.884466 3.487353 10.582459 7.714405 48 H 6.081834 6.880421 4.192761 11.353946 6.944480 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347274 1.560902 0.000000 14 C 4.789370 2.564190 1.573183 0.000000 15 C 5.858949 3.936652 2.566861 1.540614 0.000000 16 C 5.450384 2.972932 2.529653 1.507691 2.492851 17 C 7.220853 4.778687 4.830761 3.932083 4.708261 18 C 6.652712 4.362955 4.280181 3.685125 4.376882 19 C 10.284825 8.919038 8.930370 8.938666 9.294466 20 C 7.337539 5.325632 5.285013 4.945251 5.505825 21 C 8.346564 6.378769 6.538763 6.165815 6.802696 22 C 9.205930 7.449927 7.601235 7.362789 7.916991 23 C 9.175152 7.630373 7.629789 7.559560 7.963968 24 C 8.262783 6.772619 6.586347 6.604495 6.893121 25 C 7.300070 5.577834 5.331457 5.240885 5.582498 26 C 3.241057 2.519114 1.528205 2.548406 3.021095 27 C 3.595484 3.579878 2.542331 3.645708 3.699852 28 C 4.246429 4.715332 3.818013 4.796906 4.710268 29 C 4.585218 5.072368 4.360218 5.148672 5.158210 30 C 4.306422 4.386888 3.855359 4.438995 4.693975 31 C 3.643475 3.108951 2.564277 3.132881 3.653947 32 H 3.135950 4.463435 5.196653 6.621809 7.587619 33 H 1.080769 2.873331 3.536399 4.856428 5.871267 34 H 4.268403 2.627138 1.934517 2.542980 3.137533 35 H 4.934797 2.773249 2.174988 1.092669 2.162327 36 H 8.144363 5.735835 5.889617 4.969864 5.710506 37 H 8.618587 6.545743 6.838179 6.337056 7.084513 38 H 10.055553 8.316723 8.566739 8.297010 8.898152 39 H 8.484578 7.220526 6.920262 7.075915 7.230556 40 H 6.729541 5.082092 4.605591 4.609571 4.805445 41 H 3.862713 3.821754 2.738220 3.893448 3.849381 42 H 5.410337 6.117260 5.443422 6.201416 6.127877 43 H 4.977433 5.063130 4.699990 5.107097 5.406260 44 H 2.766646 1.091129 2.192066 2.835510 4.255812 45 H 3.325289 1.090247 2.185450 2.754719 4.194365 46 H 5.999404 4.215917 2.773698 2.168125 1.091680 47 H 6.828014 4.737524 3.522132 2.180269 1.093276 48 H 5.832546 4.259776 2.828258 2.177591 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446400 0.000000 18 C 2.239345 1.373356 0.000000 19 C 7.758816 6.635273 5.716770 0.000000 20 C 3.605479 2.543496 1.472415 4.244471 0.000000 21 C 4.739991 3.041687 2.509730 3.728041 1.405667 22 C 5.996026 4.422628 3.783614 2.459264 2.430314 23 C 6.343033 5.227369 4.284056 1.432732 2.811742 24 C 5.549456 4.957934 3.771887 2.460846 2.429818 25 C 4.162847 3.774348 2.491678 3.730491 1.405259 26 C 3.876212 6.263671 5.776285 10.311031 6.779811 27 C 4.903554 7.279301 6.601141 10.574747 7.415968 28 C 6.160158 8.572627 7.957316 11.920209 8.801655 29 C 6.600746 9.015210 8.588247 12.954902 9.583139 30 C 5.880929 8.223012 7.978071 12.750071 9.107337 31 C 4.529794 6.853295 6.614051 11.494414 7.765745 32 H 6.754218 7.927587 7.009403 8.735076 7.060675 33 H 5.728108 7.641373 7.205274 11.208761 8.040129 34 H 2.512999 4.260459 3.235789 7.105552 3.817638 35 H 2.123484 4.279265 4.344738 9.821036 5.712844 36 H 3.505887 1.079785 2.212416 6.628442 2.942831 37 H 4.851032 2.753405 2.735395 4.592862 2.164138 38 H 6.887003 5.087434 4.658454 2.677260 3.413850 39 H 6.187891 5.896858 4.641168 2.680514 3.412981 40 H 3.776500 4.041767 2.689429 4.604382 2.152912 41 H 4.935830 7.197929 6.344247 9.831011 6.973422 42 H 7.666969 10.083769 9.667139 13.976289 10.656426 43 H 6.514790 8.766257 8.664324 13.629489 9.868490 44 H 3.383650 5.123766 4.980973 9.829585 6.085390 45 H 2.562645 3.914036 3.504153 8.066875 4.427408 46 H 2.773461 4.833459 4.219199 8.604466 5.112957 47 H 2.706074 4.527675 4.430324 9.473039 5.615150 48 H 3.444870 5.739242 5.430043 10.269099 6.550523 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056528 9.095791 9.049583 7.933939 6.724034 27 C 8.749928 9.656566 9.412095 8.184998 7.101160 28 C 10.136334 11.045060 10.780464 9.535017 8.474068 29 C 10.879597 11.888229 11.752362 10.563540 9.421176 30 C 10.338515 11.446460 11.473129 10.378528 9.147826 31 C 8.974764 10.105388 10.189670 9.143808 7.881701 32 H 7.855971 8.274803 7.956563 7.160777 6.681197 33 H 9.078635 10.023365 10.049141 9.118322 8.074669 34 H 5.150966 6.029256 5.858536 4.725104 3.545968 35 H 6.823445 8.092379 8.418699 7.550272 6.173366 36 H 2.939045 4.264735 5.292383 5.299050 4.298815 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150587 1.084555 2.158757 3.410030 3.878070 39 H 3.876540 3.410335 2.157938 1.084567 2.150665 40 H 3.398994 3.877041 3.402012 2.146149 1.083503 41 H 8.325476 9.117190 8.739817 7.459930 6.478229 42 H 11.958560 12.956556 12.793322 11.585424 10.464633 43 H 11.051244 12.211768 12.323800 11.277224 10.013852 44 H 7.057093 8.207282 8.512241 7.725243 6.493857 45 H 5.382527 6.473505 6.758721 6.023412 4.835904 46 H 6.474200 7.459729 7.337189 6.171931 4.941960 47 H 6.820101 7.975185 8.127801 7.152617 5.839729 48 H 7.862403 8.963496 8.961270 7.839295 6.557011 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389584 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608526 5.552691 6.370216 7.159435 7.203397 33 H 3.046374 3.482220 3.864026 3.894185 3.497783 34 H 3.210471 3.628373 5.017537 5.901055 5.656545 35 H 2.760784 4.045450 5.002273 5.054810 4.096377 36 H 7.316612 8.353889 9.641770 10.052965 9.215734 37 H 8.362575 9.194745 10.564940 11.193127 10.528467 38 H 10.075344 10.680452 12.069457 12.882068 12.394450 39 H 8.152820 8.219702 9.519495 10.642633 10.599189 40 H 5.901721 6.164523 7.518519 8.516798 8.335220 41 H 2.150438 1.081449 2.148980 3.409431 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735112 3.975683 4.905542 4.957447 4.026893 45 H 3.466034 4.490316 5.710145 6.129018 5.425073 46 H 3.341355 3.693099 4.797940 5.510393 5.281694 47 H 4.030027 4.760411 5.691283 6.022920 5.463815 48 H 2.684624 3.214286 3.975767 4.304629 3.919471 31 32 33 34 35 31 C 0.000000 32 H 6.478360 0.000000 33 H 3.043900 4.167445 0.000000 34 H 4.450261 4.861951 4.851620 0.000000 35 H 2.821431 7.141199 4.800961 3.538619 0.000000 36 H 7.849382 8.732304 8.573163 5.297245 5.226280 37 H 9.144969 8.351065 9.286487 5.692257 6.842752 38 H 11.039555 9.045843 10.877619 7.055887 8.965063 39 H 9.438881 7.172385 9.364354 4.994311 8.083596 40 H 7.124840 6.295320 7.463764 2.746032 5.624412 41 H 3.373394 5.179403 4.030215 3.191448 4.534351 42 H 3.394537 7.931509 4.656371 6.953835 6.063530 43 H 2.135924 8.004479 4.045221 6.574026 4.562385 44 H 2.793725 5.177805 2.739587 3.623333 2.602757 45 H 4.102854 4.600617 3.820589 2.524058 3.065586 46 H 4.280475 7.318533 6.165951 2.697497 3.063262 47 H 4.465694 8.553281 6.812674 3.957093 2.528873 48 H 3.114184 7.831490 5.680818 3.791714 2.480242 36 37 38 39 40 36 H 0.000000 37 H 2.317138 0.000000 38 H 4.726817 2.461833 0.000000 39 H 6.313652 4.961178 4.304435 0.000000 40 H 4.768525 4.301877 4.961565 2.477192 0.000000 41 H 8.273626 8.881347 10.163104 7.390573 5.495525 42 H 11.117508 12.276671 13.954808 11.624531 9.541411 43 H 9.708791 11.156303 13.127259 11.552087 9.245123 44 H 6.014405 7.080898 9.019211 8.232755 6.046760 45 H 4.819556 5.503832 7.300433 6.585297 4.514231 46 H 5.847161 6.912971 8.486583 6.394248 4.059087 47 H 5.423667 7.010779 8.907462 7.566564 5.176775 48 H 6.739574 8.146677 9.955339 8.099983 5.714599 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464173 5.954514 4.501020 0.000000 45 H 4.570538 7.184635 6.069117 1.775149 0.000000 46 H 3.531461 6.473056 6.116032 4.770347 4.395219 47 H 4.927674 6.944878 6.045173 4.950740 4.850769 48 H 3.565330 5.207898 4.621232 4.449632 4.754610 46 47 48 46 H 0.000000 47 H 1.778620 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319812 0.0727029 0.0650476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2299852465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1713460810 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000011 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000095 -0.000000467 -0.000000684 2 9 0.000000033 -0.000000314 -0.000000291 3 9 0.000000533 0.000000420 0.000000285 4 8 0.000000013 -0.000000016 0.000000533 5 7 0.000000106 -0.000000154 0.000000477 6 7 -0.000001114 0.000000324 -0.000000147 7 7 -0.000000395 0.000000438 0.000000579 8 7 -0.000000249 -0.000000117 -0.000000014 9 7 -0.000000294 0.000000443 0.000000307 10 6 -0.000000162 0.000000488 0.000000312 11 6 -0.000000689 0.000000233 0.000000090 12 6 -0.000000138 -0.000000097 0.000000205 13 6 -0.000000027 0.000000079 -0.000000220 14 6 0.000000231 -0.000000128 -0.000000230 15 6 0.000000547 -0.000000125 -0.000000188 16 6 0.000000390 -0.000000356 -0.000000030 17 6 -0.000000216 -0.000000464 -0.000000259 18 6 0.000000410 -0.000000235 -0.000000543 19 6 -0.000000040 0.000000302 0.000000327 20 6 -0.000000088 -0.000000104 -0.000000016 21 6 -0.000000315 -0.000000119 -0.000000168 22 6 -0.000000364 -0.000000004 0.000000025 23 6 -0.000000134 0.000000156 0.000000220 24 6 0.000000054 0.000000255 0.000000116 25 6 -0.000000061 0.000000152 -0.000000031 26 6 0.000000171 -0.000000164 0.000000144 27 6 0.000000330 0.000000220 0.000000037 28 6 0.000000440 0.000000166 0.000000313 29 6 0.000000401 0.000000100 -0.000000040 30 6 0.000000130 -0.000000064 -0.000000116 31 6 0.000000118 -0.000000122 -0.000000105 32 1 -0.000000609 0.000000549 0.000000524 33 1 -0.000000255 0.000000089 0.000000088 34 1 0.000000154 0.000000177 -0.000000191 35 1 0.000000168 -0.000000459 -0.000000309 36 1 -0.000000281 -0.000000541 -0.000000370 37 1 -0.000000331 -0.000000330 -0.000000193 38 1 -0.000000416 -0.000000070 -0.000000035 39 1 0.000000104 0.000000406 0.000000325 40 1 0.000000182 0.000000173 0.000000230 41 1 0.000000264 0.000000363 0.000000145 42 1 0.000000403 0.000000106 0.000000083 43 1 0.000000214 -0.000000240 -0.000000209 44 1 -0.000000353 -0.000000269 -0.000000054 45 1 -0.000000343 0.000000032 -0.000000187 46 1 0.000000451 -0.000000055 -0.000000159 47 1 0.000000579 -0.000000406 -0.000000394 48 1 0.000000540 -0.000000248 -0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001114 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000615 RMS 0.000000084 Search for a local minimum. Step number 24 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 24 DE= 1.18D-11 DEPred=-3.54D-12 R=-3.34D+00 Trust test=-3.34D+00 RLast= 5.56D-05 DXMaxT set to 7.64D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 0 0 0 Eigenvalues --- 0.00222 0.00249 0.00294 0.00443 0.00542 Eigenvalues --- 0.00730 0.00944 0.00977 0.01413 0.01554 Eigenvalues --- 0.01743 0.01874 0.01920 0.02010 0.02027 Eigenvalues --- 0.02085 0.02094 0.02112 0.02129 0.02129 Eigenvalues --- 0.02148 0.02161 0.02172 0.02186 0.02194 Eigenvalues --- 0.02204 0.02215 0.02228 0.02232 0.02376 Eigenvalues --- 0.02431 0.02472 0.03391 0.04434 0.04609 Eigenvalues --- 0.04762 0.04908 0.05174 0.05489 0.05557 Eigenvalues --- 0.05591 0.05796 0.06196 0.06981 0.07218 Eigenvalues --- 0.07713 0.07861 0.08493 0.09805 0.12984 Eigenvalues --- 0.15324 0.15640 0.15900 0.15956 0.15996 Eigenvalues --- 0.15999 0.16003 0.16005 0.16008 0.16017 Eigenvalues --- 0.16023 0.16100 0.16136 0.17400 0.18137 Eigenvalues --- 0.19191 0.19813 0.20834 0.22038 0.22387 Eigenvalues --- 0.22484 0.22951 0.23500 0.23746 0.23886 Eigenvalues --- 0.23999 0.24524 0.24704 0.24958 0.24962 Eigenvalues --- 0.25116 0.25174 0.25344 0.25568 0.25865 Eigenvalues --- 0.26666 0.27947 0.28223 0.29744 0.30733 Eigenvalues --- 0.31588 0.32239 0.34197 0.34296 0.34448 Eigenvalues --- 0.34571 0.34956 0.35008 0.35346 0.35380 Eigenvalues --- 0.35394 0.35415 0.35450 0.35509 0.35622 Eigenvalues --- 0.35781 0.35838 0.36015 0.36039 0.37790 Eigenvalues --- 0.39251 0.40019 0.41060 0.41587 0.41897 Eigenvalues --- 0.42573 0.44745 0.44858 0.45168 0.45665 Eigenvalues --- 0.45999 0.46255 0.46414 0.46458 0.47211 Eigenvalues --- 0.47574 0.47778 0.48154 0.50029 0.51515 Eigenvalues --- 0.51985 0.52509 0.53310 0.55431 0.56205 Eigenvalues --- 0.61099 0.64407 1.25622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-5.13983875D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22062892D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 -0.00000 0.00000 -0.00000 -0.00000 3.31651 R2 3.26913 0.00000 0.00000 0.00000 0.00000 3.26913 R3 2.58101 -0.00000 0.00000 -0.00000 -0.00000 2.58101 R4 2.54678 -0.00000 0.00000 -0.00000 -0.00000 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84283 -0.00000 0.00000 -0.00000 -0.00000 1.84283 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55923 0.00000 0.00000 0.00000 0.00000 2.55923 R9 2.73527 -0.00000 0.00000 0.00000 0.00000 2.73527 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.46453 -0.00000 0.00000 -0.00000 -0.00000 2.46453 R14 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.04304 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0.00000 0.00000 -3.10853 D102 0.02069 0.00000 0.00000 0.00000 0.00000 0.02069 D103 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D104 3.12810 0.00000 0.00000 -0.00000 -0.00000 3.12810 D105 -0.02575 0.00000 0.00000 0.00000 0.00000 -0.02575 D106 3.10602 0.00000 0.00000 0.00000 0.00000 3.10602 D107 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13252 D108 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00074 D109 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00229 -0.00000 0.00000 -0.00000 -0.00000 0.00229 D111 0.01289 -0.00000 0.00000 -0.00000 -0.00000 0.01289 D112 -3.12686 -0.00000 0.00000 -0.00000 -0.00000 -3.12686 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D115 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D116 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D117 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D119 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D120 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D121 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D122 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00150 D123 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.186320D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012839 7.924374 6.660130 2 9 0 -2.047338 10.794592 2.836735 3 9 0 2.376567 9.523802 -0.064616 4 8 0 1.081049 8.395016 4.428877 5 7 0 1.118290 11.148972 5.103252 6 7 0 2.119162 10.854313 5.977000 7 7 0 2.779815 12.463105 4.512588 8 7 0 -0.512588 7.355226 6.483318 9 7 0 3.788960 4.319983 12.032123 10 6 0 3.084709 11.670560 5.580851 11 6 0 1.538771 12.101057 4.236752 12 6 0 -0.117569 10.395738 5.122926 13 6 0 -0.068494 9.165839 4.163054 14 6 0 -1.364869 8.293867 4.347394 15 6 0 -1.341901 7.065306 3.418093 16 6 0 -1.496075 7.845194 5.780784 17 6 0 -2.218989 7.247928 8.040327 18 6 0 -0.892247 7.016374 7.771541 19 6 0 2.999876 4.781349 11.312375 20 6 0 0.106376 6.451579 8.694452 21 6 0 -0.134393 6.378054 10.077392 22 6 0 0.807485 5.830393 10.936995 23 6 0 2.025033 5.346960 10.427792 24 6 0 2.280084 5.425259 9.048962 25 6 0 1.329625 5.971714 8.196311 26 6 0 0.045855 9.656481 2.720277 27 6 0 1.172546 9.349260 1.951804 28 6 0 1.280206 9.835469 0.654518 29 6 0 0.300909 10.631975 0.073374 30 6 0 -0.828011 10.946906 0.829178 31 6 0 -0.932498 10.457541 2.123319 32 1 0 4.041261 11.700781 6.083779 33 1 0 0.914565 12.485592 3.442674 34 1 0 0.968409 8.011563 5.318403 35 1 0 -2.228173 8.916162 4.099641 36 1 0 -2.765651 7.040925 8.948208 37 1 0 -1.057999 6.769546 10.490731 38 1 0 0.614164 5.780896 12.003033 39 1 0 3.220599 5.055690 8.655088 40 1 0 1.525104 6.026218 7.131983 41 1 0 1.961842 8.743131 2.375065 42 1 0 0.426986 10.992428 -0.940760 43 1 0 -1.626484 11.563832 0.433147 44 1 0 -0.946150 11.052345 4.852956 45 1 0 -0.255046 10.056692 6.149953 46 1 0 -0.444968 6.473760 3.611352 47 1 0 -2.223079 6.440151 3.585301 48 1 0 -1.332248 7.379112 2.371523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877365 0.000000 3 F 8.765048 5.440927 0.000000 4 O 4.686140 4.252021 4.810821 0.000000 5 N 5.467004 3.909461 5.561592 2.835568 0.000000 6 N 5.948836 5.217715 6.191739 3.085856 1.360883 7 N 7.665955 5.375297 5.454622 4.409327 2.199203 8 N 2.570301 5.242352 7.478327 2.800280 4.353948 9 N 9.386928 12.670363 13.244081 9.041462 10.088450 10 C 7.237324 5.885185 6.081228 4.008852 2.089727 11 C 6.635858 4.065351 5.083887 3.739140 1.354287 12 C 4.105268 3.018238 5.821647 2.433368 1.447445 13 C 4.055341 2.885789 4.896902 1.409355 2.495045 14 C 2.863753 3.000246 5.914128 2.449364 3.858630 15 C 3.747110 3.839687 5.656895 2.942873 5.056544 16 C 1.755019 4.203601 7.209978 2.961676 4.267189 17 C 1.729948 6.299656 9.591081 5.024802 5.914558 18 C 2.560588 6.321509 8.853118 4.119218 5.314169 19 C 8.226465 11.552919 12.341608 8.007686 9.090666 20 C 4.004634 7.603492 9.555814 4.787699 5.998849 21 C 4.728027 8.694382 10.911507 6.119735 7.005209 22 C 6.105015 9.920055 11.710624 7.000552 7.900408 23 C 6.798419 10.192401 11.298681 6.794758 7.926932 24 C 6.321956 9.281599 9.993230 5.621594 7.048353 25 C 5.002971 7.961726 9.052973 4.486395 6.034541 26 C 5.279986 2.385439 3.633930 2.362675 3.009356 27 C 6.458798 3.638645 2.355012 2.656095 3.629536 28 C 7.625608 4.093231 1.347701 4.044794 4.641416 29 C 7.854769 3.629997 2.357000 4.958126 5.122019 30 C 6.921645 2.353773 3.618482 4.807752 4.700705 31 C 5.597090 1.365809 4.075395 3.691068 3.682909 32 H 8.022080 6.959563 6.731508 4.735994 3.132042 33 H 6.825045 3.464031 4.817752 4.211072 2.141396 34 H 4.202162 4.795691 5.765992 0.975183 3.148348 35 H 2.855775 2.270711 6.238100 3.366146 4.146263 36 H 2.465133 7.208057 10.669492 6.087282 6.837012 37 H 4.452924 8.704219 11.436674 6.630517 7.276025 38 H 6.804135 10.781546 12.757097 8.026172 8.756560 39 H 7.145974 9.723137 9.834106 5.795656 7.359574 40 H 4.941515 7.344990 8.046683 3.621487 5.524840 41 H 6.616615 4.527158 2.594896 2.261664 3.733987 42 H 8.889256 4.520054 2.593330 6.000612 6.085433 43 H 7.344586 2.558531 4.520389 5.773905 5.432842 44 H 4.161885 2.311752 6.128573 3.369092 2.081802 45 H 3.523136 3.838518 6.769803 2.740150 2.043211 46 H 4.241849 4.673030 5.547662 2.586174 5.150452 47 H 3.504456 4.421809 6.632311 3.930697 5.970086 48 H 4.638302 3.520409 4.928466 3.329980 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407503 6.388594 0.000000 9 N 9.063676 11.129790 7.648873 0.000000 10 C 1.324943 1.364653 5.690089 9.805400 0.000000 11 C 2.218036 1.321875 5.637203 11.241721 2.093288 12 C 2.437766 3.611281 3.354314 9.995638 3.476989 13 C 3.305630 4.371156 2.976435 10.014217 4.269247 14 C 4.620603 5.881177 2.483868 10.070193 5.720334 15 C 5.734418 6.879150 3.188639 10.395387 6.743944 16 C 4.707785 6.420020 1.304174 8.912798 5.971347 17 C 6.006904 8.039345 2.312487 7.784777 7.330615 18 C 5.197956 7.332919 1.385093 6.880173 6.502057 19 C 8.131592 10.261332 6.502465 1.163422 8.962075 20 C 5.551569 7.795749 2.467551 5.407881 6.767772 21 C 6.475232 8.745714 3.743697 4.842451 7.654549 22 C 7.180657 9.442244 4.889064 3.517078 8.245094 23 C 7.081621 9.284334 5.102111 2.596151 8.037640 24 C 6.239990 8.388069 4.255152 3.521022 7.188810 25 C 5.421116 7.603357 2.870923 4.846649 6.511359 26 C 4.042233 4.308602 4.446134 11.366597 4.634009 27 C 4.400394 4.340157 5.229767 11.565124 4.713257 28 C 5.483676 4.902856 6.583360 12.890475 5.558107 29 C 6.181285 5.404131 7.244739 13.964936 6.257836 30 C 5.932493 5.374270 6.705889 13.810811 6.197698 31 C 4.931624 4.848934 5.367521 12.575619 5.437270 32 H 2.102944 2.154305 6.307220 9.482754 1.081130 33 H 3.245756 2.150437 6.132124 12.194998 3.153666 34 H 3.136752 4.873065 1.995284 8.164393 4.235076 35 H 5.116662 6.150713 3.325909 10.966086 6.165015 36 H 6.872511 8.934593 3.354215 7.738022 8.185311 37 H 6.866837 9.104045 4.086546 5.645287 8.080154 38 H 8.019829 10.268823 5.849388 3.494917 9.057381 39 H 6.481462 8.498494 4.892968 3.502666 7.295609 40 H 4.999739 7.061802 2.517780 5.661065 6.057803 41 H 4.178010 4.367641 4.992677 10.777819 4.484165 42 H 7.123057 6.118635 8.320395 14.970641 7.074940 43 H 6.728119 6.071737 7.453703 14.708386 6.978939 44 H 3.270907 3.998613 4.063834 10.921832 4.142445 45 H 2.510573 4.205017 2.734114 9.157715 3.752654 46 H 5.600027 6.861757 3.004952 9.668211 6.583637 47 H 6.637780 7.884465 3.487354 10.582464 7.714404 48 H 6.081835 6.880422 4.192763 11.353952 6.944482 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347273 1.560902 0.000000 14 C 4.789370 2.564190 1.573183 0.000000 15 C 5.858948 3.936652 2.566861 1.540614 0.000000 16 C 5.450385 2.972933 2.529652 1.507690 2.492851 17 C 7.220860 4.778693 4.830763 3.932082 4.708257 18 C 6.652713 4.362956 4.280181 3.685125 4.376882 19 C 10.284814 8.919031 8.930367 8.938666 9.294471 20 C 7.337537 5.325630 5.285013 4.945251 5.505827 21 C 8.346576 6.378778 6.538769 6.165817 6.802695 22 C 9.205937 7.449933 7.601238 7.362790 7.916992 23 C 9.175144 7.630367 7.629787 7.559560 7.963972 24 C 8.262759 6.772604 6.586339 6.604494 6.893128 25 C 7.300048 5.577818 5.331448 5.240884 5.582505 26 C 3.241057 2.519114 1.528205 2.548405 3.021093 27 C 3.595483 3.579878 2.542331 3.645706 3.699850 28 C 4.246427 4.715331 3.818013 4.796904 4.710266 29 C 4.585218 5.072368 4.360217 5.148671 5.158207 30 C 4.306424 4.386888 3.855358 4.438994 4.693973 31 C 3.643476 3.108951 2.564277 3.132880 3.653945 32 H 3.135951 4.463434 5.196653 6.621808 7.587618 33 H 1.080769 2.873332 3.536398 4.856428 5.871265 34 H 4.268401 2.627137 1.934517 2.542979 3.137533 35 H 4.934798 2.773249 2.174988 1.092669 2.162326 36 H 8.144373 5.735842 5.889619 4.969863 5.710502 37 H 8.618613 6.545763 6.838190 6.337059 7.084511 38 H 10.055568 8.316734 8.566746 8.297012 8.898151 39 H 8.484541 7.220502 6.920248 7.075913 7.230566 40 H 6.729504 5.082065 4.605575 4.609568 4.805456 41 H 3.862711 3.821754 2.738220 3.893446 3.849380 42 H 5.410338 6.117260 5.443422 6.201414 6.127874 43 H 4.977435 5.063131 4.699989 5.107096 5.406258 44 H 2.766648 1.091129 2.192066 2.835511 4.255812 45 H 3.325290 1.090246 2.185450 2.754720 4.194366 46 H 5.999402 4.215917 2.773697 2.168125 1.091679 47 H 6.828014 4.737524 3.522132 2.180270 1.093276 48 H 5.832546 4.259777 2.828259 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758816 6.635274 5.716770 0.000000 20 C 3.605478 2.543497 1.472415 4.244471 0.000000 21 C 4.739992 3.041686 2.509730 3.728041 1.405667 22 C 5.996026 4.422628 3.783614 2.459264 2.430314 23 C 6.343033 5.227369 4.284056 1.432732 2.811743 24 C 5.549455 4.957936 3.771887 2.460846 2.429818 25 C 4.162845 3.774349 2.491678 3.730491 1.405259 26 C 3.876211 6.263672 5.776285 10.311028 6.779810 27 C 4.903553 7.279301 6.601141 10.574745 7.415967 28 C 6.160157 8.572627 7.957316 11.920206 8.801655 29 C 6.600745 9.015210 8.588247 12.954899 9.583139 30 C 5.880929 8.223013 7.978071 12.750068 9.107336 31 C 4.529793 6.853297 6.614051 11.494411 7.765744 32 H 6.754217 7.927592 7.009401 8.735058 7.060669 33 H 5.728109 7.641382 7.205277 11.208751 8.040128 34 H 2.512997 4.260460 3.235788 7.105550 3.817637 35 H 2.123483 4.279264 4.344738 9.821034 5.712843 36 H 3.505887 1.079785 2.212417 6.628444 2.942832 37 H 4.851034 2.753402 2.735396 4.592862 2.164138 38 H 6.887003 5.087433 4.658454 2.677260 3.413850 39 H 6.187889 5.896860 4.641168 2.680514 3.412981 40 H 3.776498 4.041769 2.689429 4.604382 2.152912 41 H 4.935828 7.197929 6.344247 9.831009 6.973422 42 H 7.666968 10.083769 9.667139 13.976287 10.656425 43 H 6.514790 8.766258 8.664323 13.629486 9.868489 44 H 3.383652 5.123773 4.980975 9.829578 6.085388 45 H 2.562647 3.914045 3.504155 8.066868 4.427407 46 H 2.773462 4.833457 4.219202 8.604474 5.112962 47 H 2.706072 4.527668 4.430322 9.473044 5.615150 48 H 3.444870 5.739239 5.430044 10.269104 6.550525 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056533 9.095795 9.049580 7.933931 6.724026 27 C 8.749934 9.656570 9.412094 8.184990 7.101152 28 C 10.136339 11.045064 10.780463 9.535009 8.474060 29 C 10.879601 11.888233 11.752360 10.563532 9.421168 30 C 10.338519 11.446463 11.473127 10.378520 9.147818 31 C 8.974769 10.105392 10.189667 9.143800 7.881693 32 H 7.855982 8.274809 7.956548 7.160742 6.681166 33 H 9.078647 10.023372 10.049134 9.118301 8.074649 34 H 5.150971 6.029260 5.858534 4.725095 3.545957 35 H 6.823446 8.092379 8.418697 7.550269 6.173363 36 H 2.939043 4.264735 5.292385 5.299053 4.298819 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150587 1.084555 2.158757 3.410030 3.878070 39 H 3.876540 3.410334 2.157938 1.084567 2.150665 40 H 3.398993 3.877041 3.402011 2.146149 1.083502 41 H 8.325481 9.117194 8.739816 7.459923 6.478222 42 H 11.958565 12.956560 12.793320 11.585417 10.464626 43 H 11.051248 12.211771 12.323798 11.277216 10.013844 44 H 7.057102 8.207286 8.512235 7.725228 6.493842 45 H 5.382538 6.473511 6.758716 6.023396 4.835887 46 H 6.474202 7.459732 7.337196 6.171942 4.941971 47 H 6.820096 7.975182 8.127805 7.152627 5.839739 48 H 7.862404 8.963498 8.961275 7.839303 6.557018 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389584 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608527 5.552693 6.370219 7.159438 7.203400 33 H 3.046373 3.482216 3.864021 3.894182 3.497783 34 H 3.210470 3.628374 5.017537 5.901055 5.656545 35 H 2.760783 4.045450 5.002272 5.054810 4.096377 36 H 7.316613 8.353889 9.641770 10.052965 9.215735 37 H 8.362586 9.194755 10.564951 11.193138 10.528477 38 H 10.075350 10.680459 12.069464 12.882075 12.394456 39 H 8.152807 8.219689 9.519482 10.642621 10.599176 40 H 5.901706 6.164508 7.518505 8.516784 8.335206 41 H 2.150438 1.081448 2.148980 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735112 3.975683 4.905541 4.957447 4.026893 45 H 3.466034 4.490316 5.710145 6.129018 5.425073 46 H 3.341352 3.693095 4.797935 5.510388 5.281689 47 H 4.030026 4.760409 5.691282 6.022918 5.463815 48 H 2.684624 3.214287 3.975766 4.304627 3.919469 31 32 33 34 35 31 C 0.000000 32 H 6.478362 0.000000 33 H 3.043901 4.167445 0.000000 34 H 4.450261 4.861949 4.851618 0.000000 35 H 2.821431 7.141199 4.800963 3.538618 0.000000 36 H 7.849384 8.732311 8.573173 5.297246 5.226279 37 H 9.144980 8.351093 9.286512 5.692267 6.842755 38 H 11.039562 9.045860 10.877634 7.055893 8.965064 39 H 9.438868 7.172332 9.364321 4.994298 8.083592 40 H 7.124826 6.295271 7.463730 2.746010 5.624408 41 H 3.373394 5.179405 4.030210 3.191448 4.534350 42 H 3.394537 7.931513 4.656368 6.953835 6.063530 43 H 2.135925 8.004482 4.045222 6.574025 4.562385 44 H 2.793725 5.177805 2.739590 3.623332 2.602758 45 H 4.102854 4.600615 3.820590 2.524058 3.065587 46 H 4.280472 7.318531 6.165947 2.697498 3.063262 47 H 4.465694 8.553279 6.812673 3.957092 2.528874 48 H 3.114183 7.831492 5.680816 3.791717 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317132 0.000000 38 H 4.726815 2.461832 0.000000 39 H 6.313657 4.961178 4.304435 0.000000 40 H 4.768530 4.301878 4.961564 2.477191 0.000000 41 H 8.273626 8.881358 10.163111 7.390560 5.495509 42 H 11.117508 12.276681 13.954815 11.624519 9.541398 43 H 9.708792 11.156314 13.127265 11.552075 9.245111 44 H 6.014413 7.080917 9.019221 8.232732 6.046736 45 H 4.819566 5.503854 7.300444 6.585273 4.514204 46 H 5.847159 6.912970 8.486585 6.394261 4.059103 47 H 5.423659 7.010769 8.907456 7.566578 5.176791 48 H 6.739569 8.146675 9.955339 8.099993 5.714609 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464172 5.954514 4.501020 0.000000 45 H 4.570538 7.184635 6.069117 1.775149 0.000000 46 H 3.531457 6.473051 6.116027 4.770347 4.395221 47 H 4.927673 6.944876 6.045172 4.950741 4.850770 48 H 3.565332 5.207896 4.621229 4.449632 4.754612 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319811 0.0727030 0.0650476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2302785794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1716394032 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000005 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 -0.000000542 -0.000000453 2 9 0.000000007 -0.000000337 -0.000000277 3 9 0.000000563 0.000000407 0.000000269 4 8 0.000000153 0.000000082 0.000000126 5 7 -0.000000251 0.000000101 0.000000180 6 7 -0.000000569 0.000000233 0.000000250 7 7 -0.000000532 0.000000334 0.000000432 8 7 0.000000080 -0.000000163 -0.000000049 9 7 -0.000000170 0.000000404 0.000000391 10 6 -0.000000405 0.000000505 0.000000333 11 6 -0.000000397 0.000000292 0.000000149 12 6 -0.000000243 -0.000000088 0.000000006 13 6 0.000000015 -0.000000036 -0.000000089 14 6 0.000000216 -0.000000197 -0.000000241 15 6 0.000000471 -0.000000211 -0.000000246 16 6 0.000000028 -0.000000267 -0.000000269 17 6 -0.000000129 -0.000000448 -0.000000344 18 6 -0.000000078 -0.000000229 -0.000000153 19 6 -0.000000148 0.000000306 0.000000296 20 6 -0.000000069 -0.000000089 -0.000000098 21 6 -0.000000304 -0.000000109 -0.000000146 22 6 -0.000000318 -0.000000009 0.000000052 23 6 -0.000000127 0.000000170 0.000000141 24 6 0.000000014 0.000000250 0.000000126 25 6 0.000000004 0.000000098 0.000000100 26 6 0.000000141 0.000000006 0.000000023 27 6 0.000000323 0.000000194 0.000000104 28 6 0.000000413 0.000000219 0.000000151 29 6 0.000000352 0.000000097 0.000000021 30 6 0.000000205 -0.000000104 -0.000000089 31 6 0.000000121 -0.000000115 -0.000000132 32 1 -0.000000585 0.000000548 0.000000530 33 1 -0.000000324 0.000000103 0.000000153 34 1 0.000000108 0.000000115 0.000000060 35 1 0.000000114 -0.000000378 -0.000000313 36 1 -0.000000196 -0.000000532 -0.000000447 37 1 -0.000000359 -0.000000288 -0.000000202 38 1 -0.000000405 -0.000000060 0.000000013 39 1 0.000000125 0.000000378 0.000000319 40 1 0.000000174 0.000000150 0.000000119 41 1 0.000000363 0.000000297 0.000000208 42 1 0.000000434 0.000000114 0.000000059 43 1 0.000000188 -0.000000230 -0.000000198 44 1 -0.000000317 -0.000000195 -0.000000108 45 1 -0.000000336 -0.000000091 -0.000000037 46 1 0.000000555 -0.000000100 -0.000000130 47 1 0.000000560 -0.000000371 -0.000000367 48 1 0.000000563 -0.000000213 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000585 RMS 0.000000274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000019 Search for a local minimum. Step number 25 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 25 DE= 4.46D-11 DEPred=-6.19D-12 R=-7.20D+00 Trust test=-7.20D+00 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 0 0 0 Eigenvalues --- 0.00217 0.00291 0.00326 0.00440 0.00701 Eigenvalues --- 0.00753 0.00950 0.01002 0.01482 0.01557 Eigenvalues --- 0.01747 0.01877 0.01976 0.02011 0.02027 Eigenvalues --- 0.02085 0.02095 0.02112 0.02129 0.02131 Eigenvalues --- 0.02149 0.02160 0.02174 0.02187 0.02197 Eigenvalues --- 0.02214 0.02216 0.02228 0.02272 0.02354 Eigenvalues --- 0.02432 0.02483 0.03411 0.04448 0.04771 Eigenvalues --- 0.04847 0.05004 0.05168 0.05483 0.05576 Eigenvalues --- 0.05598 0.05820 0.06224 0.07040 0.07308 Eigenvalues --- 0.07721 0.07923 0.08512 0.09861 0.12917 Eigenvalues --- 0.15396 0.15781 0.15920 0.15965 0.15997 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16020 Eigenvalues --- 0.16032 0.16101 0.16150 0.17410 0.18338 Eigenvalues --- 0.19273 0.19491 0.21007 0.22046 0.22386 Eigenvalues --- 0.22462 0.22957 0.23437 0.23645 0.23776 Eigenvalues --- 0.23968 0.24175 0.24642 0.24913 0.24982 Eigenvalues --- 0.25010 0.25227 0.25507 0.25520 0.25859 Eigenvalues --- 0.27003 0.28208 0.28529 0.29837 0.30913 Eigenvalues --- 0.31900 0.32054 0.34177 0.34285 0.34456 Eigenvalues --- 0.34566 0.34814 0.35016 0.35234 0.35368 Eigenvalues --- 0.35389 0.35423 0.35451 0.35510 0.35603 Eigenvalues --- 0.35820 0.35850 0.35928 0.36212 0.37812 Eigenvalues --- 0.39088 0.40075 0.40970 0.41190 0.41893 Eigenvalues --- 0.42624 0.44615 0.44833 0.45138 0.45615 Eigenvalues --- 0.45961 0.46103 0.46423 0.46726 0.46856 Eigenvalues --- 0.47213 0.47639 0.48286 0.49919 0.51664 Eigenvalues --- 0.52354 0.52550 0.53906 0.55470 0.57398 Eigenvalues --- 0.60984 0.64220 1.25710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.67938051D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17044758D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 -0.00000 0.00000 0.00000 0.00000 3.31651 R2 3.26913 -0.00000 0.00000 0.00000 0.00000 3.26913 R3 2.58101 -0.00000 0.00000 -0.00000 -0.00000 2.58101 R4 2.54678 0.00000 0.00000 -0.00000 -0.00000 2.54678 R5 2.66329 0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 -0.00000 0.00000 -0.00000 -0.00000 1.84283 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55923 0.00000 0.00000 -0.00000 -0.00000 2.55923 R9 2.73527 0.00000 0.00000 -0.00000 -0.00000 2.73527 R10 2.50378 0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57882 -0.00000 0.00000 0.00000 0.00000 2.57882 R12 2.49798 -0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.46453 0.00000 0.00000 -0.00000 -0.00000 2.46453 R14 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R18 2.94968 0.00000 0.00000 0.00000 0.00000 2.94968 R19 2.06194 -0.00000 0.00000 -0.00000 -0.00000 2.06194 R20 2.06027 0.00000 0.00000 -0.00000 -0.00000 2.06027 R21 2.97288 -0.00000 0.00000 -0.00000 -0.00000 2.97288 R22 2.88789 -0.00000 0.00000 -0.00000 -0.00000 2.88789 R23 2.91134 0.00000 0.00000 -0.00000 -0.00000 2.91134 R24 2.84912 -0.00000 0.00000 -0.00000 -0.00000 2.84912 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06298 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R30 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78246 -0.00000 0.00000 -0.00000 -0.00000 2.78246 R32 2.70747 0.00000 0.00000 0.00000 0.00000 2.70747 R33 2.65633 -0.00000 0.00000 -0.00000 -0.00000 2.65633 R34 2.65555 -0.00000 0.00000 -0.00000 -0.00000 2.65555 R35 2.62256 0.00000 0.00000 0.00000 0.00000 2.62256 R36 2.05030 -0.00000 0.00000 0.00000 0.00000 2.05030 R37 2.65600 0.00000 0.00000 0.00000 0.00000 2.65600 R38 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R39 2.65394 0.00000 0.00000 0.00000 0.00000 2.65394 R40 2.62461 -0.00000 0.00000 -0.00000 -0.00000 2.62461 R41 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 R43 2.64181 0.00000 0.00000 -0.00000 -0.00000 2.64181 R44 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62609 R48 2.63539 -0.00000 0.00000 -0.00000 -0.00000 2.63539 R49 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 -0.00000 -0.00000 1.55631 A2 1.86805 0.00000 0.00000 0.00000 0.00000 1.86805 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10197 -0.00000 0.00000 -0.00000 -0.00000 2.10197 A5 2.26482 0.00000 0.00000 0.00000 0.00000 2.26482 A6 1.78299 -0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78651 0.00000 0.00000 -0.00000 -0.00000 1.78651 A8 1.96732 -0.00000 0.00000 -0.00000 -0.00000 1.96732 A9 2.01421 -0.00000 0.00000 -0.00000 -0.00000 2.01421 A10 2.12105 -0.00000 0.00000 0.00000 0.00000 2.12105 A11 2.14790 0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A13 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A14 2.21194 0.00000 0.00000 -0.00000 -0.00000 2.21194 A15 1.95501 0.00000 0.00000 -0.00000 -0.00000 1.95501 A16 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90907 A17 1.85699 -0.00000 0.00000 -0.00000 -0.00000 1.85699 A18 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A19 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A20 1.90124 -0.00000 0.00000 -0.00000 -0.00000 1.90124 A21 1.91836 0.00000 0.00000 -0.00000 -0.00000 1.91836 A22 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A23 1.86778 0.00000 0.00000 0.00000 0.00000 1.86778 A24 1.91640 -0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A26 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A29 1.88476 -0.00000 0.00000 0.00000 0.00000 1.88476 A30 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A31 1.90622 -0.00000 0.00000 -0.00000 -0.00000 1.90622 A32 1.89262 0.00000 0.00000 -0.00000 -0.00000 1.89262 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93021 0.00000 0.00000 0.00000 0.00000 1.93021 A35 1.92716 0.00000 0.00000 -0.00000 -0.00000 1.92716 A36 1.90211 -0.00000 0.00000 0.00000 0.00000 1.90211 A37 1.89434 -0.00000 0.00000 0.00000 0.00000 1.89434 A38 1.89425 -0.00000 0.00000 -0.00000 -0.00000 1.89425 A39 1.98098 -0.00000 0.00000 0.00000 0.00000 1.98098 A40 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A41 2.16314 0.00000 0.00000 0.00000 0.00000 2.16315 A42 1.93167 0.00000 0.00000 0.00000 0.00000 1.93167 A43 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24122 -0.00000 0.00000 -0.00000 -0.00000 2.24122 A45 1.98841 0.00000 0.00000 0.00000 0.00000 1.98841 A46 2.08392 -0.00000 0.00000 0.00000 0.00000 2.08392 A47 2.21080 0.00000 0.00000 -0.00000 -0.00000 2.21080 A48 2.11830 -0.00000 0.00000 -0.00000 -0.00000 2.11830 A49 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A50 2.07144 0.00000 0.00000 0.00000 0.00000 2.07144 A51 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A52 2.09641 0.00000 0.00000 -0.00000 -0.00000 2.09641 A53 2.07621 -0.00000 0.00000 0.00000 0.00000 2.07621 A54 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A55 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A56 2.08843 0.00000 0.00000 -0.00000 -0.00000 2.08843 A57 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A58 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A59 2.08730 -0.00000 0.00000 0.00000 0.00000 2.08730 A60 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A61 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A64 2.08068 -0.00000 0.00000 -0.00000 -0.00000 2.08068 A65 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13486 -0.00000 0.00000 -0.00000 -0.00000 2.13486 A68 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 A69 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07176 0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13692 -0.00000 0.00000 0.00000 0.00000 2.13692 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07922 0.00000 0.00000 -0.00000 -0.00000 2.07922 A79 2.12564 -0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A81 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A82 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 A83 2.15023 0.00000 0.00000 0.00000 0.00000 2.15023 A84 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 A85 3.14451 0.00000 0.00000 0.00000 0.00000 3.14451 D1 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D2 3.13233 0.00000 0.00000 0.00000 0.00000 3.13233 D3 0.00741 -0.00000 0.00000 0.00000 0.00000 0.00741 D4 -3.11018 -0.00000 0.00000 0.00000 0.00000 -3.11018 D5 1.16545 -0.00000 0.00000 -0.00000 -0.00000 1.16545 D6 -0.95004 0.00000 0.00000 -0.00000 -0.00000 -0.95004 D7 -3.04872 -0.00000 0.00000 -0.00000 -0.00000 -3.04872 D8 0.01089 -0.00000 0.00000 0.00000 0.00000 0.01089 D9 3.06182 0.00000 0.00000 0.00000 0.00000 3.06182 D10 -0.01325 0.00000 0.00000 -0.00000 -0.00000 -0.01325 D11 3.12866 -0.00000 0.00000 -0.00000 -0.00000 3.12866 D12 -3.05311 -0.00000 0.00000 -0.00000 -0.00000 -3.05311 D13 0.08880 -0.00000 0.00000 -0.00000 -0.00000 0.08880 D14 -1.58484 -0.00000 0.00000 -0.00000 -0.00000 -1.58484 D15 2.55981 -0.00000 0.00000 -0.00000 -0.00000 2.55981 D16 0.50870 0.00000 0.00000 -0.00000 -0.00000 0.50870 D17 1.44553 -0.00000 0.00000 -0.00000 -0.00000 1.44553 D18 -0.69301 -0.00000 0.00000 -0.00000 -0.00000 -0.69301 D19 -2.74412 0.00000 0.00000 -0.00000 -0.00000 -2.74412 D20 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D21 3.12873 -0.00000 0.00000 -0.00000 -0.00000 3.12873 D22 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D23 -3.13618 0.00000 0.00000 -0.00000 -0.00000 -3.13618 D24 0.00909 0.00000 0.00000 0.00000 0.00000 0.00909 D25 -3.13284 0.00000 0.00000 0.00000 0.00000 -3.13284 D26 -0.00680 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D27 -3.13937 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D28 0.01285 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00877 D84 -3.13924 -0.00000 0.00000 0.00000 0.00000 -3.13924 D85 0.00640 -0.00000 0.00000 0.00000 0.00000 0.00640 D86 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D87 -3.11446 0.00000 0.00000 0.00000 0.00000 -3.11446 D88 0.01724 0.00000 0.00000 0.00000 0.00000 0.01724 D89 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D90 0.00244 0.00000 0.00000 0.00000 0.00000 0.00244 D91 0.00945 0.00000 0.00000 0.00000 0.00000 0.00945 D92 -3.12933 0.00000 0.00000 0.00000 0.00000 -3.12933 D93 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D94 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D95 -0.00555 0.00000 0.00000 -0.00000 -0.00000 -0.00555 D96 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13527 0.00000 0.00000 -0.00000 -0.00000 -3.13527 D99 3.13953 -0.00000 0.00000 -0.00000 -0.00000 3.13953 D100 0.00440 -0.00000 0.00000 -0.00000 -0.00000 0.00440 D101 -3.10853 0.00000 0.00000 0.00000 0.00000 -3.10853 D102 0.02069 0.00000 0.00000 0.00000 0.00000 0.02069 D103 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D104 3.12810 -0.00000 0.00000 -0.00000 -0.00000 3.12810 D105 -0.02575 -0.00000 0.00000 -0.00000 -0.00000 -0.02575 D106 3.10602 -0.00000 0.00000 -0.00000 -0.00000 3.10602 D107 -3.13252 -0.00000 0.00000 0.00000 0.00000 -3.13252 D108 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00229 -0.00000 0.00000 -0.00000 -0.00000 0.00229 D111 0.01289 -0.00000 0.00000 0.00000 0.00000 0.01289 D112 -3.12686 -0.00000 0.00000 0.00000 0.00000 -3.12686 D113 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D115 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D116 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D117 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D119 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D120 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D121 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D122 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00150 D123 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.752285D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012839 7.924371 6.660129 2 9 0 -2.047339 10.794591 2.836735 3 9 0 2.376568 9.523806 -0.064615 4 8 0 1.081049 8.395016 4.428877 5 7 0 1.118289 11.148972 5.103253 6 7 0 2.119161 10.854313 5.977001 7 7 0 2.779814 12.463106 4.512590 8 7 0 -0.512588 7.355225 6.483317 9 7 0 3.788960 4.319984 12.032125 10 6 0 3.084708 11.670560 5.580853 11 6 0 1.538771 12.101057 4.236753 12 6 0 -0.117570 10.395738 5.122926 13 6 0 -0.068494 9.165839 4.163053 14 6 0 -1.364869 8.293866 4.347393 15 6 0 -1.341900 7.065305 3.418091 16 6 0 -1.496075 7.845193 5.780783 17 6 0 -2.218989 7.247926 8.040326 18 6 0 -0.892246 7.016373 7.771541 19 6 0 2.999875 4.781349 11.312376 20 6 0 0.106377 6.451579 8.694451 21 6 0 -0.134390 6.378062 10.077393 22 6 0 0.807488 5.830401 10.936996 23 6 0 2.025033 5.346961 10.427793 24 6 0 2.280081 5.425251 9.048961 25 6 0 1.329622 5.971705 8.196310 26 6 0 0.045855 9.656481 2.720277 27 6 0 1.172546 9.349262 1.951804 28 6 0 1.280207 9.835472 0.654518 29 6 0 0.300908 10.631977 0.073374 30 6 0 -0.828012 10.946906 0.829178 31 6 0 -0.932499 10.457541 2.123319 32 1 0 4.041260 11.700781 6.083782 33 1 0 0.914565 12.485592 3.442674 34 1 0 0.968409 8.011563 5.318403 35 1 0 -2.228173 8.916160 4.099640 36 1 0 -2.765650 7.040922 8.948206 37 1 0 -1.057993 6.769562 10.490732 38 1 0 0.614170 5.780912 12.003034 39 1 0 3.220593 5.055675 8.655087 40 1 0 1.525099 6.026204 7.131981 41 1 0 1.961843 8.743133 2.375065 42 1 0 0.426985 10.992431 -0.940759 43 1 0 -1.626485 11.563832 0.433148 44 1 0 -0.946151 11.052344 4.852957 45 1 0 -0.255047 10.056691 6.149953 46 1 0 -0.444966 6.473760 3.611351 47 1 0 -2.223077 6.440149 3.585300 48 1 0 -1.332247 7.379111 2.371522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877365 0.000000 3 F 8.765048 5.440927 0.000000 4 O 4.686140 4.252021 4.810821 0.000000 5 N 5.467004 3.909462 5.561591 2.835567 0.000000 6 N 5.948836 5.217716 6.191739 3.085856 1.360883 7 N 7.665954 5.375298 5.454621 4.409327 2.199203 8 N 2.570301 5.242352 7.478327 2.800280 4.353947 9 N 9.386928 12.670363 13.244083 9.041463 10.088450 10 C 7.237323 5.885186 6.081228 4.008851 2.089727 11 C 6.635857 4.065352 5.083886 3.739139 1.354287 12 C 4.105268 3.018238 5.821647 2.433368 1.447445 13 C 4.055341 2.885789 4.896902 1.409355 2.495045 14 C 2.863753 3.000246 5.914128 2.449364 3.858630 15 C 3.747110 3.839686 5.656896 2.942873 5.056544 16 C 1.755019 4.203600 7.209978 2.961676 4.267189 17 C 1.729948 6.299655 9.591082 5.024802 5.914557 18 C 2.560588 6.321508 8.853118 4.119218 5.314168 19 C 8.226465 11.552919 12.341610 8.007687 9.090665 20 C 4.004634 7.603491 9.555814 4.787699 5.998847 21 C 4.728027 8.694379 10.911505 6.119733 7.005202 22 C 6.105015 9.920052 11.710623 7.000550 7.900402 23 C 6.798418 10.192401 11.298683 6.794758 7.926931 24 C 6.321955 9.281601 9.993234 5.621598 7.048358 25 C 5.002971 7.961729 9.052977 4.486399 6.034546 26 C 5.279986 2.385439 3.633930 2.362675 3.009355 27 C 6.458798 3.638645 2.355012 2.656096 3.629536 28 C 7.625608 4.093231 1.347701 4.044794 4.641416 29 C 7.854769 3.629997 2.357000 4.958126 5.122019 30 C 6.921645 2.353772 3.618482 4.807753 4.700706 31 C 5.597089 1.365809 4.075395 3.691068 3.682909 32 H 8.022079 6.959564 6.731508 4.735994 3.132042 33 H 6.825045 3.464033 4.817750 4.211071 2.141396 34 H 4.202162 4.795691 5.765993 0.975183 3.148347 35 H 2.855774 2.270711 6.238100 3.366146 4.146263 36 H 2.465134 7.208056 10.669492 6.087282 6.837011 37 H 4.452924 8.704213 11.436670 6.630512 7.276013 38 H 6.804135 10.781542 12.757095 8.026169 8.756551 39 H 7.145974 9.723141 9.834113 5.795662 7.359583 40 H 4.941514 7.344996 8.046690 3.621495 5.524852 41 H 6.616615 4.527158 2.594896 2.261664 3.733986 42 H 8.889256 4.520054 2.593330 6.000613 6.085433 43 H 7.344586 2.558531 4.520389 5.773906 5.432843 44 H 4.161885 2.311753 6.128573 3.369092 2.081802 45 H 3.523135 3.838518 6.769802 2.740150 2.043211 46 H 4.241850 4.673029 5.547662 2.586174 5.150451 47 H 3.504456 4.421809 6.632311 3.930697 5.970086 48 H 4.638301 3.520409 4.928467 3.329980 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407502 6.388593 0.000000 9 N 9.063676 11.129790 7.648873 0.000000 10 C 1.324943 1.364653 5.690088 9.805399 0.000000 11 C 2.218036 1.321875 5.637202 11.241720 2.093288 12 C 2.437765 3.611281 3.354314 9.995638 3.476989 13 C 3.305629 4.371156 2.976435 10.014217 4.269247 14 C 4.620603 5.881176 2.483869 10.070193 5.720334 15 C 5.734417 6.879150 3.188639 10.395387 6.743943 16 C 4.707784 6.420020 1.304174 8.912798 5.971346 17 C 6.006903 8.039344 2.312487 7.784776 7.330614 18 C 5.197954 7.332918 1.385092 6.880173 6.502056 19 C 8.131592 10.261331 6.502465 1.163422 8.962074 20 C 5.551568 7.795748 2.467551 5.407881 6.767770 21 C 6.475224 8.745706 3.743696 4.842451 7.654540 22 C 7.180649 9.442237 4.889064 3.517078 8.245086 23 C 7.081620 9.284333 5.102111 2.596151 8.037639 24 C 6.239996 8.388075 4.255153 3.521022 7.188816 25 C 5.421122 7.603363 2.870924 4.846649 6.511366 26 C 4.042233 4.308602 4.446134 11.366598 4.634009 27 C 4.400394 4.340156 5.229767 11.565125 4.713257 28 C 5.483676 4.902856 6.583360 12.890476 5.558107 29 C 6.181285 5.404131 7.244740 13.964938 6.257837 30 C 5.932493 5.374270 6.705889 13.810812 6.197698 31 C 4.931625 4.848935 5.367521 12.575620 5.437271 32 H 2.102944 2.154305 6.307219 9.482753 1.081130 33 H 3.245756 2.150437 6.132124 12.194997 3.153666 34 H 3.136751 4.873064 1.995284 8.164393 4.235075 35 H 5.116662 6.150714 3.325909 10.966086 6.165015 36 H 6.872510 8.934592 3.354215 7.738021 8.185310 37 H 6.866824 9.104031 4.086544 5.645287 8.080140 38 H 8.019818 10.268812 5.849387 3.494917 9.057369 39 H 6.481474 8.498506 4.892969 3.502666 7.295620 40 H 4.999753 7.061815 2.517782 5.661066 6.057816 41 H 4.178010 4.367640 4.992678 10.777820 4.484165 42 H 7.123057 6.118635 8.320395 14.970643 7.074940 43 H 6.728119 6.071738 7.453703 14.708387 6.978940 44 H 3.270907 3.998613 4.063834 10.921832 4.142445 45 H 2.510573 4.205017 2.734114 9.157715 3.752654 46 H 5.600026 6.861756 3.004953 9.668212 6.583637 47 H 6.637779 7.884465 3.487354 10.582464 7.714403 48 H 6.081835 6.880422 4.192764 11.353953 6.944482 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347273 1.560902 0.000000 14 C 4.789370 2.564190 1.573183 0.000000 15 C 5.858948 3.936652 2.566861 1.540614 0.000000 16 C 5.450385 2.972933 2.529652 1.507690 2.492851 17 C 7.220860 4.778693 4.830762 3.932082 4.708258 18 C 6.652712 4.362956 4.280181 3.685125 4.376883 19 C 10.284814 8.919031 8.930368 8.938667 9.294471 20 C 7.337536 5.325630 5.285012 4.945251 5.505828 21 C 8.346569 6.378772 6.538765 6.165816 6.802696 22 C 9.205930 7.449928 7.601236 7.362789 7.916993 23 C 9.175143 7.630367 7.629787 7.559560 7.963972 24 C 8.262764 6.772608 6.586342 6.604495 6.893128 25 C 7.300054 5.577823 5.331452 5.240885 5.582505 26 C 3.241057 2.519114 1.528205 2.548405 3.021093 27 C 3.595482 3.579878 2.542331 3.645707 3.699851 28 C 4.246426 4.715331 3.818013 4.796905 4.710266 29 C 4.585218 5.072367 4.360217 5.148671 5.158208 30 C 4.306424 4.386888 3.855358 4.438994 4.693973 31 C 3.643477 3.108951 2.564277 3.132880 3.653945 32 H 3.135951 4.463434 5.196653 6.621808 7.587618 33 H 1.080769 2.873332 3.536398 4.856428 5.871265 34 H 4.268400 2.627137 1.934517 2.542979 3.137534 35 H 4.934798 2.773249 2.174988 1.092669 2.162326 36 H 8.144372 5.735842 5.889619 4.969863 5.710502 37 H 8.618600 6.545753 6.838184 6.337057 7.084512 38 H 10.055558 8.316727 8.566742 8.297011 8.898153 39 H 8.484551 7.220509 6.920253 7.075915 7.230565 40 H 6.729515 5.082075 4.605581 4.609570 4.805454 41 H 3.862709 3.821754 2.738220 3.893447 3.849380 42 H 5.410337 6.117260 5.443422 6.201415 6.127875 43 H 4.977436 5.063131 4.699989 5.107096 5.406258 44 H 2.766648 1.091129 2.192065 2.835511 4.255812 45 H 3.325289 1.090246 2.185450 2.754720 4.194366 46 H 5.999401 4.215917 2.773697 2.168125 1.091679 47 H 6.828014 4.737524 3.522132 2.180270 1.093276 48 H 5.832546 4.259777 2.828259 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758816 6.635273 5.716770 0.000000 20 C 3.605478 2.543496 1.472415 4.244471 0.000000 21 C 4.739991 3.041686 2.509729 3.728041 1.405667 22 C 5.996025 4.422628 3.783614 2.459264 2.430314 23 C 6.343033 5.227369 4.284055 1.432732 2.811742 24 C 5.549455 4.957934 3.771887 2.460846 2.429818 25 C 4.162846 3.774348 2.491677 3.730491 1.405259 26 C 3.876211 6.263672 5.776285 10.311029 6.779810 27 C 4.903553 7.279301 6.601141 10.574747 7.415967 28 C 6.160157 8.572627 7.957316 11.920208 8.801655 29 C 6.600745 9.015210 8.588247 12.954900 9.583139 30 C 5.880929 8.223012 7.978071 12.750069 9.107336 31 C 4.529793 6.853296 6.614051 11.494412 7.765744 32 H 6.754216 7.927591 7.009400 8.735057 7.060667 33 H 5.728109 7.641381 7.205276 11.208750 8.040127 34 H 2.512997 4.260460 3.235788 7.105551 3.817637 35 H 2.123483 4.279264 4.344738 9.821034 5.712843 36 H 3.505887 1.079785 2.212417 6.628443 2.942831 37 H 4.851032 2.753404 2.735395 4.592862 2.164138 38 H 6.887002 5.087433 4.658454 2.677260 3.413850 39 H 6.187890 5.896858 4.641167 2.680514 3.412981 40 H 3.776499 4.041768 2.689429 4.604382 2.152912 41 H 4.935829 7.197929 6.344247 9.831011 6.973422 42 H 7.666968 10.083769 9.667139 13.976288 10.656426 43 H 6.514790 8.766258 8.664323 13.629486 9.868489 44 H 3.383652 5.123773 4.980974 9.829578 6.085387 45 H 2.562647 3.914044 3.504155 8.066868 4.427407 46 H 2.773462 4.833458 4.219202 8.604475 5.112962 47 H 2.706072 4.527668 4.430322 9.473044 5.615151 48 H 3.444870 5.739239 5.430044 10.269105 6.550526 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405496 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056530 9.095793 9.049581 7.933934 6.724029 27 C 8.749931 9.656569 9.412095 8.184994 7.101155 28 C 10.136337 11.045062 10.780464 9.535013 8.474064 29 C 10.879599 11.888231 11.752361 10.563536 9.421171 30 C 10.338516 11.446461 11.473127 10.378523 9.147821 31 C 8.974766 10.105389 10.189667 9.143803 7.881696 32 H 7.855973 8.274800 7.956547 7.160748 6.681172 33 H 9.078640 10.023367 10.049133 9.118306 8.074654 34 H 5.150968 6.029258 5.858534 4.725098 3.545961 35 H 6.823445 8.092378 8.418697 7.550270 6.173364 36 H 2.939044 4.264735 5.292384 5.299051 4.298817 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150587 1.084555 2.158757 3.410030 3.878070 39 H 3.876540 3.410335 2.157938 1.084567 2.150665 40 H 3.398993 3.877041 3.402011 2.146149 1.083502 41 H 8.325479 9.117193 8.739817 7.459927 6.478226 42 H 11.958562 12.956558 12.793321 11.585420 10.464629 43 H 11.051245 12.211768 12.323798 11.277219 10.013847 44 H 7.057096 8.207282 8.512235 7.725232 6.493847 45 H 5.382532 6.473506 6.758715 6.023400 4.835892 46 H 6.474204 7.459734 7.337197 6.171941 4.941971 47 H 6.820098 7.975184 8.127805 7.152625 5.839736 48 H 7.862404 8.963499 8.961276 7.839303 6.557018 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389584 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608528 5.552693 6.370219 7.159439 7.203401 33 H 3.046372 3.482214 3.864019 3.894181 3.497783 34 H 3.210471 3.628374 5.017538 5.901056 5.656545 35 H 2.760783 4.045450 5.002272 5.054810 4.096377 36 H 7.316612 8.353889 9.641770 10.052965 9.215735 37 H 8.362581 9.194750 10.564946 11.193132 10.528471 38 H 10.075347 10.680456 12.069461 12.882072 12.394452 39 H 8.152812 8.219695 9.519488 10.642627 10.599182 40 H 5.901712 6.164514 7.518512 8.516791 8.335212 41 H 2.150438 1.081448 2.148979 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735112 3.975683 4.905541 4.957446 4.026893 45 H 3.466034 4.490316 5.710144 6.129018 5.425073 46 H 3.341351 3.693095 4.797936 5.510388 5.281689 47 H 4.030026 4.760410 5.691283 6.022919 5.463815 48 H 2.684624 3.214287 3.975767 4.304628 3.919469 31 32 33 34 35 31 C 0.000000 32 H 6.478363 0.000000 33 H 3.043901 4.167445 0.000000 34 H 4.450261 4.861948 4.851617 0.000000 35 H 2.821431 7.141199 4.800963 3.538618 0.000000 36 H 7.849383 8.732310 8.573173 5.297246 5.226279 37 H 9.144974 8.351078 9.286501 5.692263 6.842752 38 H 11.039558 9.045847 10.877626 7.055890 8.965062 39 H 9.438873 7.172345 9.364330 4.994303 8.083594 40 H 7.124832 6.295285 7.463741 2.746019 5.624410 41 H 3.373394 5.179405 4.030208 3.191449 4.534350 42 H 3.394537 7.931514 4.656367 6.953835 6.063530 43 H 2.135925 8.004483 4.045222 6.574026 4.562385 44 H 2.793725 5.177805 2.739591 3.623332 2.602758 45 H 4.102854 4.600615 3.820590 2.524058 3.065587 46 H 4.280472 7.318530 6.165946 2.697498 3.063262 47 H 4.465694 8.553279 6.812673 3.957092 2.528874 48 H 3.114183 7.831492 5.680816 3.791718 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317135 0.000000 38 H 4.726816 2.461832 0.000000 39 H 6.313654 4.961178 4.304435 0.000000 40 H 4.768527 4.301877 4.961564 2.477192 0.000000 41 H 8.273627 8.881353 10.163109 7.390567 5.495516 42 H 11.117508 12.276676 13.954811 11.624525 9.541404 43 H 9.708791 11.156308 13.127261 11.552080 9.245116 44 H 6.014412 7.080907 9.019214 8.232739 6.046744 45 H 4.819565 5.503844 7.300437 6.585281 4.514213 46 H 5.847159 6.912972 8.486588 6.394260 4.059101 47 H 5.423659 7.010772 8.907459 7.566575 5.176787 48 H 6.739569 8.146676 9.955341 8.099993 5.714608 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464172 5.954514 4.501020 0.000000 45 H 4.570538 7.184635 6.069117 1.775148 0.000000 46 H 3.531457 6.473051 6.116027 4.770346 4.395221 47 H 4.927673 6.944877 6.045173 4.950741 4.850770 48 H 3.565333 5.207896 4.621229 4.449632 4.754612 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319812 0.0727030 0.0650476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2303042311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1716650544 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000006 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000026 -0.000000556 -0.000000392 2 9 0.000000038 -0.000000355 -0.000000292 3 9 0.000000605 0.000000392 0.000000242 4 8 0.000000197 0.000000097 0.000000049 5 7 -0.000000305 0.000000205 0.000000072 6 7 -0.000000507 0.000000168 0.000000390 7 7 -0.000000635 0.000000258 0.000000402 8 7 0.000000186 -0.000000244 0.000000132 9 7 -0.000000076 0.000000357 0.000000463 10 6 -0.000000387 0.000000577 0.000000278 11 6 -0.000000293 0.000000361 0.000000160 12 6 -0.000000275 -0.000000144 -0.000000050 13 6 0.000000024 -0.000000034 -0.000000057 14 6 0.000000234 -0.000000210 -0.000000315 15 6 0.000000453 -0.000000215 -0.000000263 16 6 -0.000000127 -0.000000224 -0.000000331 17 6 0.000000007 -0.000000475 -0.000000345 18 6 -0.000000162 -0.000000236 -0.000000084 19 6 0.000000052 0.000000175 0.000000517 20 6 -0.000000037 -0.000000085 -0.000000216 21 6 -0.000000414 -0.000000046 -0.000000392 22 6 -0.000000602 0.000000085 0.000000185 23 6 -0.000000076 0.000000163 0.000000028 24 6 -0.000000003 0.000000327 -0.000000237 25 6 -0.000000146 0.000000179 0.000000178 26 6 0.000000095 0.000000055 -0.000000016 27 6 0.000000302 0.000000190 0.000000133 28 6 0.000000396 0.000000224 0.000000139 29 6 0.000000321 0.000000116 0.000000021 30 6 0.000000215 -0.000000130 -0.000000036 31 6 0.000000111 -0.000000097 -0.000000127 32 1 -0.000000587 0.000000537 0.000000538 33 1 -0.000000321 0.000000089 0.000000195 34 1 0.000000092 0.000000091 0.000000099 35 1 0.000000094 -0.000000351 -0.000000309 36 1 -0.000000168 -0.000000509 -0.000000514 37 1 -0.000000355 -0.000000321 -0.000000168 38 1 -0.000000403 -0.000000100 0.000000150 39 1 0.000000204 0.000000363 0.000000344 40 1 0.000000196 0.000000151 0.000000162 41 1 0.000000393 0.000000273 0.000000226 42 1 0.000000437 0.000000113 0.000000048 43 1 0.000000196 -0.000000234 -0.000000196 44 1 -0.000000308 -0.000000166 -0.000000117 45 1 -0.000000340 -0.000000119 0.000000015 46 1 0.000000583 -0.000000117 -0.000000120 47 1 0.000000555 -0.000000367 -0.000000359 48 1 0.000000568 -0.000000209 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000635 RMS 0.000000288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000514 RMS 0.000000065 Search for a local minimum. Step number 26 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 Trust test= 0.00D+00 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 0 0 0 Eigenvalues --- 0.00204 0.00241 0.00291 0.00399 0.00465 Eigenvalues --- 0.00747 0.00898 0.00984 0.01386 0.01555 Eigenvalues --- 0.01745 0.01895 0.01927 0.02001 0.02026 Eigenvalues --- 0.02084 0.02094 0.02116 0.02129 0.02137 Eigenvalues --- 0.02148 0.02160 0.02179 0.02183 0.02192 Eigenvalues --- 0.02215 0.02218 0.02230 0.02244 0.02345 Eigenvalues --- 0.02429 0.02570 0.03431 0.04467 0.04754 Eigenvalues --- 0.04840 0.04979 0.05200 0.05392 0.05531 Eigenvalues --- 0.05590 0.05800 0.06175 0.07044 0.07178 Eigenvalues --- 0.07731 0.07954 0.08380 0.09845 0.12784 Eigenvalues --- 0.15305 0.15586 0.15810 0.15903 0.15981 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16018 Eigenvalues --- 0.16027 0.16120 0.16209 0.17412 0.18090 Eigenvalues --- 0.18822 0.19282 0.20858 0.22036 0.22288 Eigenvalues --- 0.22485 0.22633 0.22984 0.23551 0.23766 Eigenvalues --- 0.23995 0.24137 0.24647 0.24964 0.25025 Eigenvalues --- 0.25046 0.25249 0.25417 0.25858 0.26029 Eigenvalues --- 0.26953 0.27294 0.28279 0.29891 0.30929 Eigenvalues --- 0.31763 0.32025 0.33893 0.34292 0.34387 Eigenvalues --- 0.34521 0.34592 0.35006 0.35209 0.35377 Eigenvalues --- 0.35390 0.35447 0.35464 0.35565 0.35629 Eigenvalues --- 0.35800 0.35857 0.35935 0.36328 0.37738 Eigenvalues --- 0.38155 0.40245 0.40825 0.41867 0.42552 Eigenvalues --- 0.43340 0.44389 0.44837 0.45076 0.45796 Eigenvalues --- 0.46031 0.46381 0.46447 0.46599 0.47206 Eigenvalues --- 0.47350 0.47601 0.49687 0.51678 0.52004 Eigenvalues --- 0.52529 0.53186 0.54605 0.55549 0.59936 Eigenvalues --- 0.61995 0.92585 1.29072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.41265323D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04369874D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 -0.00000 0.00000 -0.00000 -0.00000 3.31650 R2 3.26913 -0.00000 0.00000 -0.00000 -0.00000 3.26913 R3 2.58101 -0.00000 0.00000 -0.00000 -0.00000 2.58100 R4 2.54678 0.00000 0.00000 0.00000 0.00000 2.54679 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84283 0.00000 0.00000 -0.00000 -0.00000 1.84283 R7 2.57170 0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55923 0.00000 0.00000 0.00000 0.00000 2.55923 R9 2.73527 0.00000 0.00000 0.00000 0.00000 2.73528 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.46453 0.00000 0.00000 0.00000 0.00000 2.46453 R14 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R18 2.94968 0.00000 0.00000 -0.00000 -0.00000 2.94968 R19 2.06194 0.00000 0.00000 -0.00000 -0.00000 2.06194 R20 2.06027 0.00000 0.00000 -0.00000 -0.00000 2.06027 R21 2.97288 -0.00000 0.00000 -0.00000 -0.00000 2.97288 R22 2.88789 -0.00000 0.00000 -0.00000 -0.00000 2.88789 R23 2.91134 0.00000 0.00000 0.00000 0.00000 2.91134 R24 2.84912 0.00000 0.00000 0.00000 0.00000 2.84912 R25 2.06485 0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78246 -0.00000 0.00000 -0.00000 -0.00000 2.78246 R32 2.70747 0.00000 0.00000 0.00000 0.00000 2.70747 R33 2.65633 -0.00000 0.00000 -0.00000 -0.00000 2.65633 R34 2.65555 -0.00000 0.00000 -0.00000 -0.00000 2.65555 R35 2.62256 0.00000 0.00000 0.00000 0.00000 2.62256 R36 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05030 R37 2.65600 0.00000 0.00000 0.00000 0.00000 2.65600 R38 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R39 2.65394 0.00000 0.00000 0.00000 0.00000 2.65394 R40 2.62461 0.00000 0.00000 -0.00000 -0.00000 2.62461 R41 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 R43 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R44 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R45 2.62593 0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62609 R48 2.63539 -0.00000 0.00000 -0.00000 -0.00000 2.63539 R49 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 -0.00000 -0.00000 1.55631 A2 1.86805 -0.00000 0.00000 -0.00000 -0.00000 1.86805 A3 1.91205 0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10197 -0.00000 0.00000 -0.00000 -0.00000 2.10197 A5 2.26482 0.00000 0.00000 0.00000 0.00000 2.26482 A6 1.78299 -0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78651 0.00000 0.00000 0.00000 0.00000 1.78651 A8 1.96732 -0.00000 0.00000 0.00000 0.00000 1.96732 A9 2.01421 -0.00000 0.00000 -0.00000 -0.00000 2.01421 A10 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14790 A12 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A13 2.14231 -0.00000 0.00000 0.00000 0.00000 2.14231 A14 2.21194 0.00000 0.00000 -0.00000 -0.00000 2.21194 A15 1.95501 0.00000 0.00000 -0.00000 -0.00000 1.95501 A16 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90907 A17 1.85699 0.00000 0.00000 -0.00000 -0.00000 1.85699 A18 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A19 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A20 1.90124 -0.00000 0.00000 -0.00000 -0.00000 1.90124 A21 1.91836 0.00000 0.00000 -0.00000 -0.00000 1.91836 A22 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A23 1.86778 0.00000 0.00000 0.00000 0.00000 1.86778 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A29 1.88476 -0.00000 0.00000 0.00000 0.00000 1.88476 A30 1.91501 -0.00000 0.00000 -0.00000 -0.00000 1.91501 A31 1.90622 0.00000 0.00000 -0.00000 -0.00000 1.90622 A32 1.89262 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A33 1.91514 -0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A35 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A36 1.90211 -0.00000 0.00000 -0.00000 -0.00000 1.90211 A37 1.89434 0.00000 0.00000 0.00000 0.00000 1.89434 A38 1.89425 -0.00000 0.00000 -0.00000 -0.00000 1.89425 A39 1.98098 -0.00000 0.00000 -0.00000 -0.00000 1.98098 A40 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A41 2.16315 0.00000 0.00000 0.00000 0.00000 2.16315 A42 1.93167 0.00000 0.00000 0.00000 0.00000 1.93167 A43 2.11000 -0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24122 -0.00000 0.00000 0.00000 0.00000 2.24122 A45 1.98841 0.00000 0.00000 -0.00000 -0.00000 1.98841 A46 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A47 2.21080 -0.00000 0.00000 0.00000 0.00000 2.21080 A48 2.11830 -0.00000 0.00000 -0.00000 -0.00000 2.11830 A49 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A50 2.07144 0.00000 0.00000 0.00000 0.00000 2.07144 A51 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A52 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A53 2.07621 -0.00000 0.00000 -0.00000 -0.00000 2.07621 A54 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A55 2.10117 0.00000 0.00000 0.00000 0.00000 2.10118 A56 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A57 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A58 2.09972 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.570899D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012842 7.924359 6.660124 2 9 0 -2.047336 10.794597 2.836741 3 9 0 2.376561 9.523801 -0.064620 4 8 0 1.081048 8.395012 4.428875 5 7 0 1.118297 11.148968 5.103251 6 7 0 2.119170 10.854307 5.976995 7 7 0 2.779822 12.463099 4.512584 8 7 0 -0.512587 7.355228 6.483319 9 7 0 3.788960 4.319994 12.032131 10 6 0 3.084718 11.670552 5.580846 11 6 0 1.538778 12.101053 4.236750 12 6 0 -0.117564 10.395736 5.122928 13 6 0 -0.068494 9.165839 4.163053 14 6 0 -1.364869 8.293869 4.347394 15 6 0 -1.341905 7.065309 3.418091 16 6 0 -1.496075 7.845194 5.780784 17 6 0 -2.218993 7.247914 8.040322 18 6 0 -0.892248 7.016371 7.771540 19 6 0 2.999876 4.781358 11.312382 20 6 0 0.106375 6.451580 8.694452 21 6 0 -0.134400 6.378047 10.077391 22 6 0 0.807479 5.830389 10.936996 23 6 0 2.025033 5.346967 10.427797 24 6 0 2.280089 5.425274 9.048967 25 6 0 1.329629 5.971725 8.196315 26 6 0 0.045854 9.656481 2.720277 27 6 0 1.172542 9.349259 1.951802 28 6 0 1.280202 9.835470 0.654516 29 6 0 0.300904 10.631978 0.073374 30 6 0 -0.828013 10.946910 0.829181 31 6 0 -0.932499 10.457545 2.123322 32 1 0 4.041271 11.700770 6.083772 33 1 0 0.914571 12.485589 3.442673 34 1 0 0.968409 8.011561 5.318402 35 1 0 -2.228173 8.916165 4.099644 36 1 0 -2.765656 7.040905 8.948199 37 1 0 -1.058010 6.769531 10.490728 38 1 0 0.614154 5.780887 12.003033 39 1 0 3.220608 5.055713 8.655096 40 1 0 1.525113 6.026236 7.131988 41 1 0 1.961839 8.743129 2.375060 42 1 0 0.426980 10.992432 -0.940759 43 1 0 -1.626486 11.563838 0.433153 44 1 0 -0.946145 11.052345 4.852962 45 1 0 -0.255038 10.056690 6.149955 46 1 0 -0.444972 6.473763 3.611347 47 1 0 -2.223083 6.440154 3.585302 48 1 0 -1.332255 7.379117 2.371522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877369 0.000000 3 F 8.765048 5.440927 0.000000 4 O 4.686142 4.252021 4.810822 0.000000 5 N 5.467016 3.909460 5.561590 2.835568 0.000000 6 N 5.948849 5.217714 6.191737 3.085856 1.360883 7 N 7.665967 5.375296 5.454621 4.409328 2.199203 8 N 2.570300 5.242351 7.478328 2.800280 4.353945 9 N 9.386929 12.670361 13.244088 9.041464 10.088445 10 C 7.237337 5.885184 6.081226 4.008852 2.089727 11 C 6.635869 4.065350 5.083886 3.739140 1.354287 12 C 4.105279 3.018238 5.821647 2.433368 1.447445 13 C 4.055345 2.885789 4.896902 1.409355 2.495044 14 C 2.863752 3.000246 5.914127 2.449363 3.858630 15 C 3.747102 3.839686 5.656894 2.942872 5.056543 16 C 1.755019 4.203600 7.209977 2.961675 4.267191 17 C 1.729948 6.299657 9.591082 5.024804 5.914568 18 C 2.560588 6.321508 8.853120 4.119219 5.314172 19 C 8.226466 11.552916 12.341615 8.007688 9.090660 20 C 4.004633 7.603490 9.555817 4.787700 5.998848 21 C 4.728026 8.694381 10.911512 6.119739 7.005213 22 C 6.105014 9.920053 11.710631 7.000556 7.900410 23 C 6.798418 10.192398 11.298687 6.794759 7.926927 24 C 6.321955 9.281594 9.993233 5.621592 7.048341 25 C 5.002971 7.961722 9.052975 4.486392 6.034530 26 C 5.279987 2.385439 3.633930 2.362676 3.009354 27 C 6.458799 3.638645 2.355012 2.656097 3.629535 28 C 7.625608 4.093231 1.347701 4.044795 4.641415 29 C 7.854768 3.629996 2.357000 4.958127 5.122018 30 C 6.921646 2.353772 3.618482 4.807753 4.700704 31 C 5.597091 1.365809 4.075395 3.691069 3.682907 32 H 8.022093 6.959561 6.731507 4.735994 3.132042 33 H 6.825056 3.464030 4.817749 4.211072 2.141396 34 H 4.202164 4.795691 5.765994 0.975183 3.148345 35 H 2.855774 2.270712 6.238099 3.366146 4.146263 36 H 2.465133 7.208059 10.669493 6.087285 6.837025 37 H 4.452923 8.704220 11.436680 6.630522 7.276036 38 H 6.804135 10.781546 12.757105 8.026177 8.756567 39 H 7.145974 9.723131 9.834108 5.795652 7.359557 40 H 4.941514 7.344985 8.046682 3.621480 5.524822 41 H 6.616616 4.527158 2.594896 2.261665 3.733986 42 H 8.889256 4.520054 2.593330 6.000613 6.085431 43 H 7.344587 2.558531 4.520388 5.773906 5.432841 44 H 4.161894 2.311753 6.128575 3.369092 2.081803 45 H 3.523151 3.838519 6.769802 2.740149 2.043211 46 H 4.241843 4.673029 5.547658 2.586173 5.150450 47 H 3.504443 4.421810 6.632310 3.930696 5.970085 48 H 4.638294 3.520409 4.928466 3.329982 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407500 6.388591 0.000000 9 N 9.063670 11.129785 7.648874 0.000000 10 C 1.324943 1.364652 5.690086 9.805393 0.000000 11 C 2.218036 1.321875 5.637200 11.241716 2.093288 12 C 2.437765 3.611282 3.354310 9.995633 3.476989 13 C 3.305629 4.371156 2.976435 10.014217 4.269247 14 C 4.620603 5.881176 2.483869 10.070195 5.720334 15 C 5.734417 6.879149 3.188643 10.395394 6.743943 16 C 4.707787 6.420021 1.304174 8.912798 5.971348 17 C 6.006916 8.039356 2.312487 7.784777 7.330627 18 C 5.197960 7.332922 1.385092 6.880174 6.502062 19 C 8.131587 10.261326 6.502465 1.163422 8.962070 20 C 5.551569 7.795749 2.467551 5.407882 6.767772 21 C 6.475240 8.745721 3.743697 4.842452 7.654557 22 C 7.180661 9.442248 4.889064 3.517079 8.245100 23 C 7.081616 9.284330 5.102110 2.596152 8.037636 24 C 6.239976 8.388056 4.255151 3.521023 7.188796 25 C 5.421103 7.603346 2.870922 4.846650 6.511347 26 C 4.042232 4.308602 4.446134 11.366599 4.634008 27 C 4.400393 4.340156 5.229768 11.565128 4.713256 28 C 5.483674 4.902855 6.583361 12.890480 5.558105 29 C 6.181283 5.404130 7.244740 13.964940 6.257835 30 C 5.932491 5.374268 6.705889 13.810813 6.197696 31 C 4.931623 4.848933 5.367520 12.575620 5.437269 32 H 2.102944 2.154305 6.307218 9.482747 1.081130 33 H 3.245756 2.150436 6.132122 12.194993 3.153666 34 H 3.136750 4.873064 1.995283 8.164394 4.235074 35 H 5.116662 6.150713 3.325908 10.966086 6.165015 36 H 6.872526 8.934607 3.354214 7.738022 8.185327 37 H 6.866851 9.104058 4.086545 5.645288 8.080170 38 H 8.019838 10.268832 5.849388 3.494918 9.057391 39 H 6.481441 8.498474 4.892968 3.502667 7.295586 40 H 4.999718 7.061783 2.517780 5.661066 6.057781 41 H 4.178010 4.367641 4.992679 10.777825 4.484164 42 H 7.123055 6.118634 8.320395 14.970645 7.074938 43 H 6.728117 6.071736 7.453702 14.708386 6.978938 44 H 3.270906 3.998614 4.063829 10.921824 4.142445 45 H 2.510572 4.205017 2.734110 9.157707 3.752653 46 H 5.600026 6.861755 3.004959 9.668222 6.583636 47 H 6.637779 7.884465 3.487358 10.582470 7.714403 48 H 6.081835 6.880422 4.192768 11.353962 6.944482 11 12 13 14 15 11 C 0.000000 12 C 2.537102 0.000000 13 C 3.347273 1.560902 0.000000 14 C 4.789369 2.564189 1.573182 0.000000 15 C 5.858947 3.936652 2.566860 1.540614 0.000000 16 C 5.450386 2.972934 2.529653 1.507690 2.492851 17 C 7.220870 4.778701 4.830765 3.932082 4.708253 18 C 6.652716 4.362957 4.280183 3.685126 4.376883 19 C 10.284810 8.919026 8.930367 8.938668 9.294478 20 C 7.337536 5.325628 5.285013 4.945251 5.505831 21 C 8.346581 6.378779 6.538771 6.165817 6.802696 22 C 9.205940 7.449932 7.601240 7.362791 7.916995 23 C 9.175139 7.630362 7.629786 7.559561 7.963978 24 C 8.262748 6.772593 6.586335 6.604494 6.893136 25 C 7.300038 5.577809 5.331445 5.240884 5.582512 26 C 3.241056 2.519114 1.528204 2.548404 3.021092 27 C 3.595482 3.579878 2.542331 3.645705 3.699849 28 C 4.246426 4.715331 3.818013 4.796903 4.710264 29 C 4.585217 5.072368 4.360217 5.148670 5.158205 30 C 4.306422 4.386888 3.855358 4.438993 4.693971 31 C 3.643475 3.108951 2.564277 3.132879 3.653944 32 H 3.135951 4.463434 5.196653 6.621807 7.587618 33 H 1.080769 2.873333 3.536398 4.856427 5.871263 34 H 4.268400 2.627135 1.934517 2.542979 3.137535 35 H 4.934798 2.773249 2.174988 1.092669 2.162326 36 H 8.144385 5.735851 5.889622 4.969862 5.710495 37 H 8.618624 6.545769 6.838194 6.337060 7.084510 38 H 10.055575 8.316736 8.566749 8.297013 8.898154 39 H 8.484524 7.220489 6.920243 7.075914 7.230576 40 H 6.729487 5.082051 4.605568 4.609568 4.805465 41 H 3.862710 3.821754 2.738220 3.893446 3.849379 42 H 5.410336 6.117260 5.443421 6.201413 6.127873 43 H 4.977434 5.063131 4.699989 5.107095 5.406256 44 H 2.766649 1.091129 2.192065 2.835510 4.255812 45 H 3.325290 1.090246 2.185450 2.754721 4.194368 46 H 5.999400 4.215916 2.773696 2.168125 1.091679 47 H 6.828013 4.737524 3.522131 2.180270 1.093276 48 H 5.832546 4.259777 2.828260 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373356 0.000000 19 C 7.758817 6.635274 5.716771 0.000000 20 C 3.605478 2.543496 1.472414 4.244472 0.000000 21 C 4.739991 3.041685 2.509729 3.728043 1.405667 22 C 5.996026 4.422627 3.783614 2.459266 2.430314 23 C 6.343033 5.227369 4.284056 1.432733 2.811743 24 C 5.549454 4.957935 3.771887 2.460847 2.429818 25 C 4.162845 3.774349 2.491677 3.730492 1.405258 26 C 3.876211 6.263674 5.776286 10.311030 6.779810 27 C 4.903553 7.279302 6.601143 10.574749 7.415969 28 C 6.160157 8.572627 7.957317 11.920211 8.801657 29 C 6.600744 9.015211 8.588247 12.954902 9.583139 30 C 5.880928 8.223013 7.978071 12.750069 9.107336 31 C 4.529793 6.853298 6.614051 11.494411 7.765744 32 H 6.754219 7.927605 7.009406 8.735052 7.060670 33 H 5.728110 7.641390 7.205279 11.208746 8.040127 34 H 2.512997 4.260462 3.235790 7.105552 3.817638 35 H 2.123483 4.279263 4.344737 9.821034 5.712842 36 H 3.505886 1.079785 2.212416 6.628444 2.942831 37 H 4.851034 2.753402 2.735396 4.592863 2.164138 38 H 6.887003 5.087432 4.658454 2.677261 3.413850 39 H 6.187889 5.896859 4.641167 2.680515 3.412981 40 H 3.776498 4.041769 2.689429 4.604383 2.152912 41 H 4.935828 7.197931 6.344249 9.831015 6.973425 42 H 7.666967 10.083769 9.667139 13.976290 10.656426 43 H 6.514789 8.766258 8.664323 13.629486 9.868488 44 H 3.383651 5.123778 4.980973 9.829571 6.085383 45 H 2.562650 3.914055 3.504157 8.066860 4.427404 46 H 2.773463 4.833455 4.219205 8.604485 5.112968 47 H 2.706071 4.527659 4.430321 9.473050 5.615152 48 H 3.444870 5.739234 5.430045 10.269113 6.550529 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418483 1.405496 0.000000 24 C 2.791987 2.428447 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056535 9.095797 9.049581 7.933929 6.724024 27 C 8.749938 9.656575 9.412097 8.184991 7.101152 28 C 10.136343 11.045069 10.780466 9.535010 8.474060 29 C 10.879604 11.888236 11.752362 10.563532 9.421167 30 C 10.338520 11.446464 11.473127 10.378518 9.147816 31 C 8.974770 10.105392 10.189666 9.143797 7.881690 32 H 7.855992 8.274816 7.956543 7.160726 6.681152 33 H 9.078651 10.023375 10.049130 9.118291 8.074640 34 H 5.150974 6.029263 5.858535 4.725093 3.545954 35 H 6.823445 8.092378 8.418697 7.550268 6.173362 36 H 2.939042 4.264734 5.292385 5.299053 4.298818 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150588 1.084555 2.158758 3.410031 3.878070 39 H 3.876541 3.410335 2.157938 1.084567 2.150665 40 H 3.398993 3.877041 3.402011 2.146148 1.083502 41 H 8.325487 9.117201 8.739821 7.459924 6.478223 42 H 11.958567 12.956563 12.793323 11.585417 10.464626 43 H 11.051248 12.211771 12.323797 11.277214 10.013842 44 H 7.057100 8.207283 8.512227 7.725217 6.493832 45 H 5.382539 6.473509 6.758708 6.023383 4.835875 46 H 6.474207 7.459739 7.337205 6.171953 4.941982 47 H 6.820094 7.975182 8.127809 7.152634 5.839746 48 H 7.862405 8.963502 8.961282 7.839311 6.557026 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608527 5.552692 6.370217 7.159437 7.203399 33 H 3.046371 3.482214 3.864018 3.894179 3.497781 34 H 3.210471 3.628375 5.017538 5.901056 5.656546 35 H 2.760782 4.045449 5.002271 5.054808 4.096376 36 H 7.316614 8.353890 9.641771 10.052966 9.215736 37 H 8.362590 9.194761 10.564956 11.193141 10.528479 38 H 10.075354 10.680465 12.069470 12.882080 12.394459 39 H 8.152803 8.219688 9.519482 10.642620 10.599173 40 H 5.901701 6.164505 7.518503 8.516782 8.335203 41 H 2.150438 1.081448 2.148979 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735113 3.975684 4.905543 4.957448 4.026894 45 H 3.466034 4.490316 5.710144 6.129018 5.425074 46 H 3.341349 3.693091 4.797932 5.510384 5.281686 47 H 4.030025 4.760408 5.691281 6.022918 5.463814 48 H 2.684624 3.214287 3.975766 4.304626 3.919467 31 32 33 34 35 31 C 0.000000 32 H 6.478361 0.000000 33 H 3.043899 4.167445 0.000000 34 H 4.450261 4.861948 4.851617 0.000000 35 H 2.821430 7.141198 4.800962 3.538618 0.000000 36 H 7.849385 8.732328 8.573184 5.297249 5.226278 37 H 9.144982 8.351111 9.286522 5.692273 6.842754 38 H 11.039563 9.045872 10.877640 7.055898 8.965063 39 H 9.438864 7.172306 9.364306 4.994293 8.083591 40 H 7.124822 6.295248 7.463716 2.746002 5.624407 41 H 3.373394 5.179404 4.030208 3.191450 4.534349 42 H 3.394536 7.931512 4.656365 6.953836 6.063528 43 H 2.135924 8.004481 4.045220 6.574025 4.562384 44 H 2.793726 5.177805 2.739593 3.623330 2.602757 45 H 4.102854 4.600614 3.820591 2.524055 3.065589 46 H 4.280470 7.318530 6.165944 2.697501 3.063261 47 H 4.465694 8.553278 6.812672 3.957092 2.528874 48 H 3.114182 7.831493 5.680815 3.791720 2.480240 36 37 38 39 40 36 H 0.000000 37 H 2.317131 0.000000 38 H 4.726814 2.461832 0.000000 39 H 6.313656 4.961179 4.304435 0.000000 40 H 4.768530 4.301877 4.961565 2.477191 0.000000 41 H 8.273628 8.881365 10.163119 7.390560 5.495507 42 H 11.117508 12.276685 13.954820 11.624518 9.541396 43 H 9.708792 11.156315 13.127266 11.552072 9.245107 44 H 6.014420 7.080919 9.019220 8.232718 6.046722 45 H 4.819578 5.503861 7.300446 6.585257 4.514187 46 H 5.847155 6.912972 8.486591 6.394275 4.059117 47 H 5.423648 7.010763 8.907455 7.566589 5.176803 48 H 6.739563 8.146675 9.955343 8.100004 5.714619 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535914 0.000000 44 H 4.464173 5.954516 4.501022 0.000000 45 H 4.570538 7.184635 6.069118 1.775148 0.000000 46 H 3.531453 6.473047 6.116025 4.770345 4.395222 47 H 4.927671 6.944875 6.045172 4.950741 4.850771 48 H 3.565333 5.207894 4.621227 4.449632 4.754613 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319812 0.0727030 0.0650475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2302972618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1716580796 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000002 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 -0.000000511 -0.000000424 2 9 -0.000000144 -0.000000335 -0.000000204 3 9 0.000000505 0.000000420 0.000000307 4 8 0.000000251 0.000000188 -0.000000092 5 7 -0.000000353 0.000000298 0.000000220 6 7 -0.000000260 0.000000219 0.000000295 7 7 -0.000000399 0.000000415 0.000000295 8 7 0.000000015 0.000000085 -0.000000522 9 7 -0.000000331 0.000000535 0.000000241 10 6 -0.000000757 0.000000391 0.000000478 11 6 -0.000000345 0.000000095 0.000000239 12 6 -0.000000192 -0.000000043 -0.000000122 13 6 -0.000000005 -0.000000154 0.000000119 14 6 0.000000089 -0.000000313 -0.000000133 15 6 0.000000433 -0.000000316 -0.000000249 16 6 0.000000067 -0.000000454 -0.000000209 17 6 -0.000000428 -0.000000366 -0.000000271 18 6 -0.000000065 -0.000000216 -0.000000348 19 6 -0.000000442 0.000000423 0.000000028 20 6 -0.000000184 -0.000000078 0.000000149 21 6 -0.000000008 -0.000000323 0.000000304 22 6 0.000000158 -0.000000171 -0.000000191 23 6 -0.000000307 0.000000240 0.000000306 24 6 0.000000065 0.000000113 0.000000784 25 6 0.000000322 -0.000000004 0.000000028 26 6 0.000000312 0.000000053 -0.000000052 27 6 0.000000317 0.000000187 0.000000110 28 6 0.000000404 0.000000226 0.000000075 29 6 0.000000453 0.000000030 0.000000036 30 6 0.000000287 -0.000000104 -0.000000184 31 6 0.000000167 -0.000000125 -0.000000048 32 1 -0.000000536 0.000000566 0.000000534 33 1 -0.000000458 0.000000195 0.000000083 34 1 0.000000100 0.000000098 0.000000119 35 1 0.000000073 -0.000000320 -0.000000313 36 1 -0.000000279 -0.000000561 -0.000000278 37 1 -0.000000422 -0.000000260 -0.000000243 38 1 -0.000000391 -0.000000035 -0.000000212 39 1 0.000000073 0.000000415 0.000000281 40 1 0.000000155 0.000000155 -0.000000039 41 1 0.000000384 0.000000284 0.000000247 42 1 0.000000441 0.000000130 0.000000030 43 1 0.000000105 -0.000000179 -0.000000206 44 1 -0.000000274 -0.000000092 -0.000000181 45 1 -0.000000324 -0.000000184 -0.000000036 46 1 0.000000578 -0.000000101 -0.000000130 47 1 0.000000580 -0.000000323 -0.000000358 48 1 0.000000585 -0.000000195 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000784 RMS 0.000000299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000626 RMS 0.000000095 Search for a local minimum. Step number 27 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -4.55D-11 DEPred=-3.57D-12 R= 1.27D+01 Trust test= 1.27D+01 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 0 0 0 Eigenvalues --- 0.00175 0.00233 0.00298 0.00399 0.00564 Eigenvalues --- 0.00745 0.00967 0.01002 0.01491 0.01559 Eigenvalues --- 0.01744 0.01898 0.01966 0.02003 0.02028 Eigenvalues --- 0.02084 0.02096 0.02116 0.02133 0.02136 Eigenvalues --- 0.02151 0.02161 0.02178 0.02187 0.02199 Eigenvalues --- 0.02216 0.02222 0.02228 0.02285 0.02378 Eigenvalues --- 0.02432 0.02637 0.03457 0.04440 0.04638 Eigenvalues --- 0.04747 0.05136 0.05223 0.05467 0.05567 Eigenvalues --- 0.05597 0.05803 0.06241 0.06982 0.07355 Eigenvalues --- 0.07719 0.08027 0.08659 0.09860 0.13081 Eigenvalues --- 0.15400 0.15738 0.15872 0.15969 0.15999 Eigenvalues --- 0.16002 0.16007 0.16008 0.16015 0.16031 Eigenvalues --- 0.16104 0.16140 0.16149 0.17525 0.18459 Eigenvalues --- 0.19418 0.19692 0.20811 0.22045 0.22439 Eigenvalues --- 0.22647 0.22983 0.23515 0.23786 0.23970 Eigenvalues --- 0.24042 0.24619 0.24772 0.24983 0.25064 Eigenvalues --- 0.25071 0.25285 0.25401 0.25855 0.26360 Eigenvalues --- 0.27375 0.28300 0.28713 0.29848 0.30543 Eigenvalues --- 0.32036 0.32332 0.34214 0.34316 0.34457 Eigenvalues --- 0.34598 0.34990 0.35028 0.35359 0.35385 Eigenvalues --- 0.35448 0.35464 0.35514 0.35648 0.35803 Eigenvalues --- 0.35851 0.35979 0.36152 0.36447 0.37872 Eigenvalues --- 0.38850 0.40497 0.41311 0.41907 0.42585 Eigenvalues --- 0.44035 0.44718 0.44844 0.45685 0.45896 Eigenvalues --- 0.46067 0.46401 0.46470 0.47027 0.47220 Eigenvalues --- 0.47682 0.48321 0.49492 0.51521 0.52000 Eigenvalues --- 0.52752 0.53548 0.55379 0.57577 0.60632 Eigenvalues --- 0.61927 0.83656 1.28204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.75554639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.74919555D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00000 0.00000 -0.00000 -0.00000 3.31650 R2 3.26913 0.00000 0.00000 0.00000 0.00000 3.26913 R3 2.58100 0.00000 0.00000 0.00000 0.00000 2.58100 R4 2.54679 -0.00000 0.00000 -0.00000 -0.00000 2.54679 R5 2.66329 0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00000 0.00000 0.00000 0.00000 1.84283 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55923 -0.00000 0.00000 -0.00000 -0.00000 2.55923 R9 2.73528 0.00000 0.00000 0.00000 0.00000 2.73528 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.46453 -0.00000 0.00000 -0.00000 -0.00000 2.46453 R14 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R18 2.94968 0.00000 0.00000 0.00000 0.00000 2.94968 R19 2.06194 0.00000 0.00000 0.00000 0.00000 2.06194 R20 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R21 2.97288 0.00000 0.00000 0.00000 0.00000 2.97288 R22 2.88789 0.00000 0.00000 0.00000 0.00000 2.88789 R23 2.91134 0.00000 0.00000 0.00000 0.00000 2.91134 R24 2.84912 0.00000 0.00000 -0.00000 -0.00000 2.84912 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78246 0.00000 0.00000 0.00000 0.00000 2.78246 R32 2.70747 -0.00000 0.00000 -0.00000 -0.00000 2.70747 R33 2.65633 0.00000 0.00000 0.00000 0.00000 2.65633 R34 2.65555 0.00000 0.00000 0.00000 0.00000 2.65555 R35 2.62256 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10197 0.00000 0.00000 0.00000 0.00000 2.10197 A5 2.26482 -0.00000 0.00000 -0.00000 -0.00000 2.26482 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78651 -0.00000 0.00000 -0.00000 -0.00000 1.78651 A8 1.96732 0.00000 0.00000 -0.00000 -0.00000 1.96732 A9 2.01421 0.00000 0.00000 0.00000 0.00000 2.01421 A10 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A11 2.14790 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92894 -0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A14 2.21194 0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95501 0.00000 0.00000 0.00000 0.00000 1.95501 A16 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A17 1.85699 -0.00000 0.00000 0.00000 0.00000 1.85699 A18 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A19 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A20 1.90124 0.00000 0.00000 0.00000 0.00000 1.90124 A21 1.91836 0.00000 0.00000 0.00000 0.00000 1.91836 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-3.13924 D85 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D86 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D87 -3.11446 0.00000 0.00000 -0.00000 -0.00000 -3.11446 D88 0.01724 0.00000 0.00000 -0.00000 -0.00000 0.01724 D89 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D90 0.00244 0.00000 0.00000 -0.00000 -0.00000 0.00244 D91 0.00945 -0.00000 0.00000 -0.00000 -0.00000 0.00945 D92 -3.12933 0.00000 0.00000 -0.00000 -0.00000 -3.12933 D93 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D94 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D95 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00555 D96 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D99 3.13953 -0.00000 0.00000 0.00000 0.00000 3.13953 D100 0.00440 0.00000 0.00000 0.00000 0.00000 0.00440 D101 -3.10853 -0.00000 0.00000 -0.00000 -0.00000 -3.10853 D102 0.02069 -0.00000 0.00000 -0.00000 -0.00000 0.02069 D103 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3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D122 0.00150 -0.00000 0.00000 0.00000 0.00000 0.00150 D123 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.726984D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012839 7.924371 6.660129 2 9 0 -2.047337 10.794593 2.836738 3 9 0 2.376566 9.523801 -0.064617 4 8 0 1.081049 8.395014 4.428876 5 7 0 1.118292 11.148972 5.103251 6 7 0 2.119165 10.854314 5.976997 7 7 0 2.779814 12.463107 4.512585 8 7 0 -0.512588 7.355226 6.483318 9 7 0 3.788959 4.319984 12.032126 10 6 0 3.084711 11.670561 5.580848 11 6 0 1.538771 12.101058 4.236750 12 6 0 -0.117567 10.395737 5.122927 13 6 0 -0.068494 9.165839 4.163054 14 6 0 -1.364869 8.293868 4.347394 15 6 0 -1.341902 7.065306 3.418092 16 6 0 -1.496075 7.845194 5.780784 17 6 0 -2.218990 7.247925 8.040326 18 6 0 -0.892247 7.016373 7.771541 19 6 0 2.999875 4.781349 11.312378 20 6 0 0.106376 6.451579 8.694452 21 6 0 -0.134395 6.378052 10.077392 22 6 0 0.807483 5.830391 10.936996 23 6 0 2.025032 5.346961 10.427794 24 6 0 2.280085 5.425261 9.048963 25 6 0 1.329625 5.971715 8.196312 26 6 0 0.045856 9.656481 2.720277 27 6 0 1.172545 9.349259 1.951804 28 6 0 1.280205 9.835469 0.654517 29 6 0 0.300908 10.631976 0.073374 30 6 0 -0.828011 10.946907 0.829180 31 6 0 -0.932498 10.457542 2.123320 32 1 0 4.041264 11.700783 6.083774 33 1 0 0.914564 12.485592 3.442673 34 1 0 0.968410 8.011562 5.318403 35 1 0 -2.228173 8.916163 4.099642 36 1 0 -2.765652 7.040920 8.948206 37 1 0 -1.058002 6.769543 10.490731 38 1 0 0.614161 5.780894 12.003033 39 1 0 3.220600 5.055693 8.655091 40 1 0 1.525106 6.026221 7.131984 41 1 0 1.961842 8.743130 2.375064 42 1 0 0.426984 10.992429 -0.940759 43 1 0 -1.626484 11.563834 0.433150 44 1 0 -0.946149 11.052344 4.852959 45 1 0 -0.255042 10.056691 6.149954 46 1 0 -0.444969 6.473760 3.611351 47 1 0 -2.223080 6.440152 3.585301 48 1 0 -1.332249 7.379113 2.371523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877365 0.000000 3 F 8.765048 5.440927 0.000000 4 O 4.686141 4.252021 4.810821 0.000000 5 N 5.467008 3.909460 5.561590 2.835569 0.000000 6 N 5.948841 5.217714 6.191737 3.085857 1.360883 7 N 7.665958 5.375295 5.454622 4.409330 2.199203 8 N 2.570301 5.242352 7.478327 2.800280 4.353948 9 N 9.386928 12.670363 13.244084 9.041463 10.088451 10 C 7.237328 5.885183 6.081227 4.008854 2.089727 11 C 6.635860 4.065348 5.083887 3.739142 1.354287 12 C 4.105270 3.018238 5.821647 2.433368 1.447445 13 C 4.055342 2.885789 4.896902 1.409355 2.495045 14 C 2.863752 3.000245 5.914128 2.449364 3.858630 15 C 3.747108 3.839687 5.656895 2.942873 5.056544 16 C 1.755019 4.203600 7.209977 2.961676 4.267190 17 C 1.729948 6.299655 9.591082 5.024803 5.914561 18 C 2.560588 6.321508 8.853118 4.119218 5.314171 19 C 8.226466 11.552918 12.341611 8.007687 9.090667 20 C 4.004634 7.603491 9.555815 4.787700 5.998850 21 C 4.728026 8.694381 10.911508 6.119737 7.005211 22 C 6.105015 9.920054 11.710627 7.000553 7.900410 23 C 6.798418 10.192400 11.298684 6.794759 7.926933 24 C 6.321956 9.281598 9.993232 5.621594 7.048353 25 C 5.002971 7.961725 9.052975 4.486395 6.034540 26 C 5.279986 2.385439 3.633930 2.362675 3.009354 27 C 6.458798 3.638645 2.355012 2.656096 3.629536 28 C 7.625608 4.093231 1.347701 4.044794 4.641415 29 C 7.854768 3.629997 2.357000 4.958126 5.122018 30 C 6.921645 2.353772 3.618482 4.807752 4.700703 31 C 5.597090 1.365809 4.075395 3.691068 3.682907 32 H 8.022085 6.959561 6.731507 4.735996 3.132041 33 H 6.825047 3.464028 4.817752 4.211074 2.141396 34 H 4.202163 4.795691 5.765993 0.975183 3.148348 35 H 2.855774 2.270711 6.238100 3.366146 4.146263 36 H 2.465133 7.208056 10.669492 6.087283 6.837016 37 H 4.452924 8.704219 11.436676 6.630519 7.276029 38 H 6.804135 10.781546 12.757100 8.026174 8.756564 39 H 7.145974 9.723136 9.834108 5.795656 7.359573 40 H 4.941515 7.344989 8.046684 3.621486 5.524838 41 H 6.616615 4.527158 2.594896 2.261664 3.733987 42 H 8.889256 4.520054 2.593330 6.000613 6.085431 43 H 7.344586 2.558531 4.520389 5.773906 5.432840 44 H 4.161886 2.311752 6.128574 3.369092 2.081802 45 H 3.523140 3.838519 6.769802 2.740149 2.043211 46 H 4.241848 4.673030 5.547662 2.586174 5.150452 47 H 3.504453 4.421809 6.632310 3.930697 5.970086 48 H 4.638300 3.520409 4.928466 3.329980 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407505 6.388595 0.000000 9 N 9.063679 11.129795 7.648874 0.000000 10 C 1.324943 1.364653 5.690091 9.805404 0.000000 11 C 2.218036 1.321874 5.637203 11.241723 2.093288 12 C 2.437765 3.611281 3.354313 9.995637 3.476989 13 C 3.305630 4.371156 2.976435 10.014217 4.269248 14 C 4.620604 5.881177 2.483869 10.070194 5.720335 15 C 5.734419 6.879151 3.188640 10.395389 6.743945 16 C 4.707787 6.420022 1.304174 8.912798 5.971349 17 C 6.006910 8.039349 2.312487 7.784777 7.330621 18 C 5.197959 7.332922 1.385092 6.880174 6.502061 19 C 8.131595 10.261336 6.502465 1.163422 8.962080 20 C 5.551573 7.795753 2.467551 5.407882 6.767776 21 C 6.475237 8.745719 3.743697 4.842451 7.654555 22 C 7.180661 9.442249 4.889064 3.517079 8.245100 23 C 7.081624 9.284338 5.102111 2.596151 8.037645 24 C 6.239991 8.388071 4.255152 3.521023 7.188812 25 C 5.421116 7.603359 2.870923 4.846649 6.511361 26 C 4.042232 4.308602 4.446134 11.366598 4.634008 27 C 4.400393 4.340157 5.229767 11.565126 4.713256 28 C 5.483674 4.902855 6.583360 12.890477 5.558105 29 C 6.181283 5.404129 7.244739 13.964938 6.257834 30 C 5.932491 5.374267 6.705889 13.810812 6.197695 31 C 4.931622 4.848932 5.367520 12.575620 5.437268 32 H 2.102944 2.154305 6.307223 9.482760 1.081130 33 H 3.245756 2.150437 6.132124 12.195000 3.153666 34 H 3.136754 4.873067 1.995284 8.164394 4.235078 35 H 5.116663 6.150713 3.325909 10.966086 6.165016 36 H 6.872517 8.934598 3.354215 7.738022 8.185318 37 H 6.866843 9.104050 4.086546 5.645288 8.080161 38 H 8.019835 10.268829 5.849388 3.494917 9.057388 39 H 6.481461 8.498495 4.892968 3.502666 7.295609 40 H 4.999738 7.061802 2.517780 5.661066 6.057802 41 H 4.178010 4.367643 4.992678 10.777821 4.484166 42 H 7.123054 6.118633 8.320395 14.970643 7.074937 43 H 6.728116 6.071734 7.453703 14.708387 6.978936 44 H 3.270906 3.998613 4.063832 10.921830 4.142444 45 H 2.510573 4.205017 2.734113 9.157712 3.752654 46 H 5.600028 6.861758 3.004954 9.668214 6.583639 47 H 6.637781 7.884466 3.487355 10.582465 7.714405 48 H 6.081836 6.880422 4.192765 11.353955 6.944483 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347274 1.560902 0.000000 14 C 4.789370 2.564190 1.573183 0.000000 15 C 5.858948 3.936652 2.566861 1.540614 0.000000 16 C 5.450386 2.972933 2.529652 1.507690 2.492851 17 C 7.220863 4.778695 4.830763 3.932082 4.708256 18 C 6.652715 4.362957 4.280182 3.685126 4.376883 19 C 10.284817 8.919030 8.930367 8.938667 9.294473 20 C 7.337539 5.325629 5.285013 4.945251 5.505828 21 C 8.346579 6.378778 6.538769 6.165817 6.802696 22 C 9.205940 7.449933 7.601239 7.362790 7.916993 23 C 9.175146 7.630366 7.629787 7.559561 7.963974 24 C 8.262760 6.772601 6.586338 6.604494 6.893130 25 C 7.300049 5.577816 5.331448 5.240884 5.582507 26 C 3.241056 2.519113 1.528205 2.548405 3.021093 27 C 3.595483 3.579878 2.542331 3.645706 3.699850 28 C 4.246427 4.715331 3.818013 4.796904 4.710265 29 C 4.585216 5.072368 4.360217 5.148670 5.158207 30 C 4.306421 4.386888 3.855358 4.438994 4.693972 31 C 3.643474 3.108950 2.564277 3.132880 3.653945 32 H 3.135951 4.463434 5.196654 6.621809 7.587620 33 H 1.080769 2.873333 3.536398 4.856427 5.871264 34 H 4.268403 2.627137 1.934517 2.542979 3.137534 35 H 4.934797 2.773249 2.174988 1.092669 2.162326 36 H 8.144376 5.735844 5.889620 4.969863 5.710500 37 H 8.618617 6.545764 6.838191 6.337059 7.084510 38 H 10.055572 8.316735 8.566747 8.297012 8.898152 39 H 8.484541 7.220499 6.920248 7.075913 7.230569 40 H 6.729503 5.082062 4.605573 4.609568 4.805458 41 H 3.862712 3.821754 2.738220 3.893446 3.849380 42 H 5.410336 6.117260 5.443422 6.201414 6.127874 43 H 4.977432 5.063130 4.699989 5.107096 5.406257 44 H 2.766648 1.091129 2.192065 2.835510 4.255812 45 H 3.325290 1.090246 2.185450 2.754721 4.194367 46 H 5.999402 4.215917 2.773697 2.168125 1.091679 47 H 6.828014 4.737524 3.522132 2.180270 1.093276 48 H 5.832546 4.259777 2.828259 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758817 6.635274 5.716771 0.000000 20 C 3.605478 2.543496 1.472415 4.244471 0.000000 21 C 4.739992 3.041686 2.509730 3.728042 1.405667 22 C 5.996026 4.422627 3.783614 2.459265 2.430314 23 C 6.343033 5.227369 4.284056 1.432733 2.811743 24 C 5.549455 4.957935 3.771887 2.460846 2.429818 25 C 4.162845 3.774349 2.491678 3.730492 1.405259 26 C 3.876211 6.263672 5.776285 10.311029 6.779810 27 C 4.903553 7.279301 6.601142 10.574747 7.415968 28 C 6.160157 8.572627 7.957316 11.920209 8.801656 29 C 6.600744 9.015210 8.588247 12.954901 9.583139 30 C 5.880928 8.223012 7.978070 12.750069 9.107336 31 C 4.529793 6.853296 6.614051 11.494412 7.765744 32 H 6.754220 7.927598 7.009406 8.735064 7.060674 33 H 5.728109 7.641383 7.205278 11.208753 8.040129 34 H 2.512998 4.260461 3.235789 7.105551 3.817638 35 H 2.123483 4.279264 4.344738 9.821035 5.712843 36 H 3.505887 1.079785 2.212417 6.628444 2.942832 37 H 4.851034 2.753402 2.735396 4.592862 2.164138 38 H 6.887003 5.087433 4.658454 2.677261 3.413850 39 H 6.187889 5.896860 4.641168 2.680515 3.412981 40 H 3.776498 4.041769 2.689429 4.604382 2.152912 41 H 4.935829 7.197930 6.344248 9.831012 6.973423 42 H 7.666967 10.083769 9.667139 13.976289 10.656426 43 H 6.514789 8.766258 8.664323 13.629486 9.868489 44 H 3.383651 5.123773 4.980973 9.829576 6.085386 45 H 2.562649 3.914047 3.504156 8.066866 4.427406 46 H 2.773462 4.833457 4.219203 8.604476 5.112963 47 H 2.706072 4.527666 4.430322 9.473046 5.615151 48 H 3.444870 5.739238 5.430044 10.269107 6.550526 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405496 0.000000 24 C 2.791986 2.428447 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056533 9.095796 9.049581 7.933931 6.724026 27 C 8.749935 9.656572 9.412095 8.184991 7.101152 28 C 10.136341 11.045066 10.780464 9.535010 8.474061 29 C 10.879602 11.888234 11.752362 10.563533 9.421168 30 C 10.338519 11.446463 11.473127 10.378520 9.147818 31 C 8.974769 10.105392 10.189667 9.143800 7.881693 32 H 7.855990 8.274817 7.956554 7.160745 6.681168 33 H 9.078649 10.023375 10.049135 9.118301 8.074649 34 H 5.150972 6.029261 5.858535 4.725095 3.545957 35 H 6.823446 8.092379 8.418697 7.550269 6.173363 36 H 2.939042 4.264734 5.292385 5.299053 4.298818 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150588 1.084555 2.158757 3.410030 3.878070 39 H 3.876541 3.410335 2.157938 1.084567 2.150665 40 H 3.398993 3.877041 3.402011 2.146149 1.083502 41 H 8.325483 9.117196 8.739818 7.459924 6.478223 42 H 11.958566 12.956561 12.793321 11.585418 10.464626 43 H 11.051248 12.211771 12.323798 11.277216 10.013844 44 H 7.057100 8.207285 8.512233 7.725225 6.493839 45 H 5.382538 6.473510 6.758714 6.023393 4.835884 46 H 6.474203 7.459734 7.337198 6.171944 4.941974 47 H 6.820096 7.975182 8.127806 7.152629 5.839741 48 H 7.862404 8.963499 8.961277 7.839305 6.557020 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608526 5.552692 6.370217 7.159436 7.203397 33 H 3.046372 3.482216 3.864021 3.894180 3.497780 34 H 3.210471 3.628374 5.017538 5.901056 5.656545 35 H 2.760783 4.045450 5.002272 5.054809 4.096376 36 H 7.316613 8.353889 9.641770 10.052965 9.215735 37 H 8.362587 9.194757 10.564952 11.193138 10.528477 38 H 10.075351 10.680461 12.069466 12.882076 12.394457 39 H 8.152807 8.219689 9.519483 10.642621 10.599176 40 H 5.901705 6.164508 7.518506 8.516785 8.335206 41 H 2.150438 1.081448 2.148980 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735112 3.975684 4.905542 4.957448 4.026894 45 H 3.466034 4.490315 5.710144 6.129018 5.425073 46 H 3.341352 3.693094 4.797935 5.510388 5.281689 47 H 4.030026 4.760409 5.691282 6.022918 5.463815 48 H 2.684624 3.214287 3.975766 4.304627 3.919469 31 32 33 34 35 31 C 0.000000 32 H 6.478360 0.000000 33 H 3.043898 4.167445 0.000000 34 H 4.450261 4.861952 4.851619 0.000000 35 H 2.821431 7.141199 4.800961 3.538618 0.000000 36 H 7.849384 8.732318 8.573175 5.297247 5.226279 37 H 9.144980 8.351101 9.286515 5.692269 6.842755 38 H 11.039562 9.045869 10.877637 7.055895 8.965064 39 H 9.438868 7.172333 9.364321 4.994297 8.083592 40 H 7.124826 6.295271 7.463729 2.746009 5.624408 41 H 3.373394 5.179405 4.030211 3.191449 4.534350 42 H 3.394537 7.931511 4.656367 6.953835 6.063529 43 H 2.135924 8.004479 4.045219 6.574025 4.562385 44 H 2.793726 5.177805 2.739590 3.623331 2.602757 45 H 4.102854 4.600615 3.820591 2.524057 3.065588 46 H 4.280472 7.318533 6.165947 2.697499 3.063262 47 H 4.465694 8.553281 6.812672 3.957092 2.528874 48 H 3.114183 7.831493 5.680815 3.791718 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317132 0.000000 38 H 4.726814 2.461832 0.000000 39 H 6.313656 4.961178 4.304435 0.000000 40 H 4.768530 4.301878 4.961564 2.477191 0.000000 41 H 8.273627 8.881360 10.163114 7.390561 5.495510 42 H 11.117508 12.276682 13.954816 11.624520 9.541398 43 H 9.708791 11.156314 13.127265 11.552075 9.245110 44 H 6.014413 7.080916 9.019220 8.232729 6.046732 45 H 4.819569 5.503856 7.300444 6.585269 4.514199 46 H 5.847158 6.912971 8.486586 6.394265 4.059107 47 H 5.423656 7.010768 8.907456 7.566581 5.176794 48 H 6.739567 8.146675 9.955340 8.099996 5.714612 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464173 5.954515 4.501021 0.000000 45 H 4.570537 7.184635 6.069118 1.775148 0.000000 46 H 3.531456 6.473050 6.116027 4.770346 4.395221 47 H 4.927672 6.944876 6.045172 4.950741 4.850771 48 H 3.565332 5.207895 4.621229 4.449632 4.754613 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319812 0.0727030 0.0650475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2302037165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1715645395 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000004 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000076 -0.000000556 -0.000000562 2 9 -0.000000079 -0.000000291 -0.000000226 3 9 0.000000464 0.000000426 0.000000331 4 8 0.000000140 0.000000141 0.000000064 5 7 -0.000000330 0.000000074 0.000000216 6 7 -0.000000417 0.000000334 0.000000223 7 7 -0.000000395 0.000000472 0.000000316 8 7 -0.000000052 0.000000085 -0.000000670 9 7 -0.000000563 0.000000639 0.000000052 10 6 -0.000000565 0.000000306 0.000000478 11 6 -0.000000460 0.000000173 0.000000220 12 6 -0.000000286 -0.000000050 -0.000000031 13 6 0.000000036 -0.000000056 0.000000020 14 6 0.000000107 -0.000000254 -0.000000023 15 6 0.000000489 -0.000000221 -0.000000209 16 6 0.000000147 -0.000000325 -0.000000196 17 6 -0.000000567 -0.000000328 -0.000000329 18 6 0.000000026 -0.000000233 -0.000000250 19 6 -0.000000026 0.000000237 0.000000338 20 6 -0.000000252 -0.000000052 0.000000087 21 6 -0.000000055 -0.000000335 0.000000537 22 6 0.000000164 -0.000000196 -0.000000181 23 6 -0.000000456 0.000000308 0.000000273 24 6 0.000000131 0.000000109 0.000000798 25 6 0.000000454 -0.000000043 -0.000000107 26 6 0.000000254 -0.000000051 0.000000019 27 6 0.000000355 0.000000195 0.000000045 28 6 0.000000418 0.000000239 0.000000095 29 6 0.000000448 0.000000032 0.000000044 30 6 0.000000257 -0.000000074 -0.000000217 31 6 0.000000108 -0.000000159 -0.000000111 32 1 -0.000000530 0.000000569 0.000000526 33 1 -0.000000371 0.000000149 0.000000115 34 1 0.000000117 0.000000114 0.000000087 35 1 0.000000149 -0.000000396 -0.000000324 36 1 -0.000000301 -0.000000594 -0.000000228 37 1 -0.000000467 -0.000000246 -0.000000257 38 1 -0.000000421 -0.000000038 -0.000000234 39 1 0.000000085 0.000000424 0.000000250 40 1 0.000000157 0.000000193 -0.000000097 41 1 0.000000349 0.000000303 0.000000219 42 1 0.000000424 0.000000121 0.000000076 43 1 0.000000144 -0.000000197 -0.000000199 44 1 -0.000000286 -0.000000202 -0.000000118 45 1 -0.000000301 -0.000000093 -0.000000095 46 1 0.000000548 -0.000000090 -0.000000143 47 1 0.000000560 -0.000000363 -0.000000365 48 1 0.000000571 -0.000000201 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000798 RMS 0.000000306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000553 RMS 0.000000098 Search for a local minimum. Step number 28 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= 3.64D-12 DEPred=-3.73D-12 R=-9.76D-01 Trust test=-9.76D-01 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00054 0.00228 0.00291 0.00370 0.00608 Eigenvalues --- 0.00712 0.00931 0.00980 0.01530 0.01584 Eigenvalues --- 0.01752 0.01900 0.01943 0.02002 0.02028 Eigenvalues --- 0.02084 0.02091 0.02113 0.02121 0.02133 Eigenvalues --- 0.02148 0.02160 0.02168 0.02186 0.02187 Eigenvalues --- 0.02213 0.02218 0.02228 0.02277 0.02369 Eigenvalues --- 0.02429 0.02594 0.03376 0.04454 0.04598 Eigenvalues --- 0.04787 0.05064 0.05136 0.05381 0.05529 Eigenvalues --- 0.05601 0.05847 0.06136 0.06966 0.07060 Eigenvalues --- 0.07732 0.07762 0.08472 0.09739 0.12293 Eigenvalues --- 0.15220 0.15479 0.15795 0.15871 0.15919 Eigenvalues --- 0.15998 0.16001 0.16008 0.16010 0.16019 Eigenvalues --- 0.16034 0.16094 0.16319 0.17755 0.17976 Eigenvalues --- 0.18444 0.19514 0.19829 0.21935 0.22047 Eigenvalues --- 0.22423 0.22556 0.23036 0.23510 0.23838 Eigenvalues --- 0.24019 0.24114 0.24735 0.24865 0.25007 Eigenvalues --- 0.25022 0.25209 0.25377 0.25830 0.25978 Eigenvalues --- 0.26850 0.27483 0.28212 0.29485 0.30298 Eigenvalues --- 0.31812 0.32017 0.33925 0.34320 0.34438 Eigenvalues --- 0.34481 0.34639 0.35028 0.35285 0.35384 Eigenvalues --- 0.35414 0.35436 0.35463 0.35551 0.35700 Eigenvalues --- 0.35801 0.35955 0.36074 0.36939 0.37751 Eigenvalues --- 0.38471 0.39726 0.41655 0.41964 0.42681 Eigenvalues --- 0.43645 0.44819 0.44879 0.45095 0.45936 Eigenvalues --- 0.46099 0.46165 0.46656 0.47158 0.47224 Eigenvalues --- 0.47566 0.48940 0.50237 0.51775 0.52556 Eigenvalues --- 0.53137 0.53949 0.55071 0.57032 0.60491 Eigenvalues --- 0.62500 1.07492 1.54266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.83266730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.36361931D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 -0.00000 0.00000 -0.00000 -0.00000 3.31650 R2 3.26913 0.00000 0.00000 -0.00000 -0.00000 3.26913 R3 2.58100 0.00000 0.00000 0.00000 0.00000 2.58101 R4 2.54679 -0.00000 0.00000 -0.00000 -0.00000 2.54678 R5 2.66329 -0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84283 0.00000 0.00000 0.00000 0.00000 1.84283 R7 2.57170 -0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55923 0.00000 0.00000 0.00000 0.00000 2.55923 R9 2.73528 0.00000 0.00000 0.00000 0.00000 2.73528 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.46453 -0.00000 0.00000 -0.00000 -0.00000 2.46453 R14 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.04304 0.00000 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0.00640 0.00000 0.00000 -0.00000 -0.00000 0.00639 D86 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D87 -3.11446 0.00000 0.00000 -0.00000 -0.00000 -3.11446 D88 0.01724 0.00000 0.00000 -0.00000 -0.00000 0.01724 D89 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D90 0.00244 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D91 0.00945 -0.00000 0.00000 -0.00000 -0.00000 0.00945 D92 -3.12933 0.00000 0.00000 -0.00000 -0.00000 -3.12933 D93 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D94 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D95 -0.00555 -0.00000 0.00000 0.00000 0.00000 -0.00555 D96 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D97 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D98 -3.13527 -0.00000 0.00000 0.00000 0.00000 -3.13527 D99 3.13953 0.00000 0.00000 0.00000 0.00000 3.13953 D100 0.00440 -0.00000 0.00000 0.00000 0.00000 0.00440 D101 -3.10853 -0.00000 0.00000 -0.00000 -0.00000 -3.10853 D102 0.02069 0.00000 0.00000 -0.00000 -0.00000 0.02069 D103 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D104 3.12810 0.00000 0.00000 0.00000 0.00000 3.12810 D105 -0.02575 0.00000 0.00000 -0.00000 -0.00000 -0.02575 D106 3.10602 -0.00000 0.00000 0.00000 0.00000 3.10602 D107 -3.13252 0.00000 0.00000 -0.00000 -0.00000 -3.13252 D108 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D109 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D110 0.00229 0.00000 0.00000 0.00000 0.00000 0.00229 D111 0.01289 0.00000 0.00000 -0.00000 -0.00000 0.01289 D112 -3.12686 0.00000 0.00000 0.00000 0.00000 -3.12686 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D115 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D116 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D117 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D120 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D121 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D122 0.00150 0.00000 0.00000 0.00000 0.00000 0.00150 D123 -0.00814 -0.00000 0.00000 0.00000 0.00000 -0.00814 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.157917D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012837 7.924401 6.660144 2 9 0 -2.047333 10.794592 2.836732 3 9 0 2.376571 9.523777 -0.064614 4 8 0 1.081049 8.395015 4.428880 5 7 0 1.118289 11.148982 5.103248 6 7 0 2.119167 10.854328 5.976991 7 7 0 2.779804 12.463122 4.512574 8 7 0 -0.512593 7.355228 6.483321 9 7 0 3.788962 4.319965 12.032111 10 6 0 3.084707 11.670580 5.580838 11 6 0 1.538762 12.101069 4.236745 12 6 0 -0.117567 10.395742 5.122925 13 6 0 -0.068493 9.165839 4.163056 14 6 0 -1.364872 8.293871 4.347398 15 6 0 -1.341906 7.065306 3.418100 16 6 0 -1.496079 7.845202 5.780790 17 6 0 -2.218988 7.247952 8.040340 18 6 0 -0.892249 7.016383 7.771548 19 6 0 2.999876 4.781332 11.312366 20 6 0 0.106374 6.451579 8.694455 21 6 0 -0.134405 6.378017 10.077392 22 6 0 0.807474 5.830351 10.936990 23 6 0 2.025033 5.346948 10.427788 24 6 0 2.280094 5.425280 9.048961 25 6 0 1.329634 5.971740 8.196314 26 6 0 0.045859 9.656477 2.720278 27 6 0 1.172549 9.349249 1.951807 28 6 0 1.280211 9.835453 0.654519 29 6 0 0.300917 10.631960 0.073371 30 6 0 -0.828002 10.946898 0.829175 31 6 0 -0.932492 10.457539 2.123317 32 1 0 4.041261 11.700806 6.083762 33 1 0 0.914548 12.485602 3.442672 34 1 0 0.968407 8.011560 5.318406 35 1 0 -2.228174 8.916169 4.099643 36 1 0 -2.765648 7.040960 8.948224 37 1 0 -1.058021 6.769485 10.490733 38 1 0 0.614145 5.780827 12.003024 39 1 0 3.220617 5.055733 8.655087 40 1 0 1.525122 6.026269 7.131988 41 1 0 1.961843 8.743119 2.375071 42 1 0 0.426995 10.992408 -0.940764 43 1 0 -1.626474 11.563824 0.433141 44 1 0 -0.946149 11.052348 4.852954 45 1 0 -0.255043 10.056698 6.149954 46 1 0 -0.444977 6.473756 3.611367 47 1 0 -2.223088 6.440157 3.585306 48 1 0 -1.332244 7.379109 2.371530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877364 0.000000 3 F 8.765049 5.440928 0.000000 4 O 4.686141 4.252021 4.810818 0.000000 5 N 5.466997 3.909456 5.561596 2.835576 0.000000 6 N 5.948835 5.217711 6.191737 3.085864 1.360884 7 N 7.665947 5.375285 5.454631 4.409339 2.199203 8 N 2.570300 5.242353 7.478323 2.800282 4.353957 9 N 9.386930 12.670364 13.244065 9.041457 10.088464 10 C 7.237320 5.885177 6.081229 4.008863 2.089726 11 C 6.635847 4.065340 5.083900 3.739151 1.354287 12 C 4.105259 3.018237 5.821650 2.433370 1.447446 13 C 4.055339 2.885789 4.896902 1.409355 2.495048 14 C 2.863755 3.000245 5.914128 2.449367 3.858634 15 C 3.747119 3.839686 5.656894 2.942875 5.056549 16 C 1.755018 4.203601 7.209977 2.961679 4.267194 17 C 1.729948 6.299656 9.591080 5.024803 5.914556 18 C 2.560588 6.321511 8.853114 4.119218 5.314176 19 C 8.226468 11.552921 12.341595 8.007682 9.090681 20 C 4.004636 7.603495 9.555809 4.787699 5.998861 21 C 4.728030 8.694400 10.911512 6.119746 7.005245 22 C 6.105018 9.920070 11.710625 7.000560 7.900442 23 C 6.798422 10.192405 11.298671 6.794756 7.926948 24 C 6.321960 9.281591 9.993210 5.621582 7.048348 25 C 5.002975 7.961717 9.052954 4.486381 6.034531 26 C 5.279986 2.385439 3.633930 2.362673 3.009355 27 C 6.458799 3.638646 2.355012 2.656092 3.629540 28 C 7.625609 4.093232 1.347701 4.044791 4.641419 29 C 7.854770 3.629998 2.357000 4.958123 5.122018 30 C 6.921647 2.353773 3.618482 4.807750 4.700701 31 C 5.597090 1.365809 4.075395 3.691067 3.682904 32 H 8.022079 6.959554 6.731505 4.736005 3.132041 33 H 6.825030 3.464017 4.817776 4.211085 2.141396 34 H 4.202162 4.795692 5.765989 0.975183 3.148360 35 H 2.855777 2.270710 6.238100 3.366148 4.146262 36 H 2.465133 7.208056 10.669491 6.087283 6.837006 37 H 4.452927 8.704250 11.436691 6.630538 7.276079 38 H 6.804137 10.781569 12.757104 8.026184 8.756607 39 H 7.145978 9.723120 9.834074 5.795635 7.359553 40 H 4.941519 7.344968 8.046652 3.621457 5.524806 41 H 6.616614 4.527158 2.594897 2.261660 3.733993 42 H 8.889258 4.520055 2.593330 6.000610 6.085432 43 H 7.344587 2.558532 4.520389 5.773904 5.432837 44 H 4.161874 2.311752 6.128578 3.369093 2.081799 45 H 3.523126 3.838520 6.769804 2.740151 2.043213 46 H 4.241853 4.673032 5.547666 2.586179 5.150461 47 H 3.504469 4.421805 6.632307 3.930701 5.970091 48 H 4.638312 3.520410 4.928459 3.329976 5.261116 6 7 8 9 10 6 N 0.000000 7 N 2.273583 0.000000 8 N 4.407519 6.388607 0.000000 9 N 9.063696 11.129818 7.648874 0.000000 10 C 1.324943 1.364653 5.690106 9.805429 0.000000 11 C 2.218037 1.321874 5.637212 11.241739 2.093288 12 C 2.437767 3.611281 3.354317 9.995643 3.476990 13 C 3.305633 4.371160 2.976435 10.014214 4.269251 14 C 4.620610 5.881180 2.483867 10.070191 5.720340 15 C 5.734425 6.879156 3.188635 10.395378 6.743952 16 C 4.707795 6.420026 1.304174 8.912799 5.971356 17 C 6.006908 8.039345 2.312488 7.784781 7.330619 18 C 5.197969 7.332930 1.385093 6.880175 6.502072 19 C 8.131614 10.261359 6.502466 1.163422 8.962106 20 C 5.551589 7.795768 2.467553 5.407881 6.767795 21 C 6.475278 8.745760 3.743704 4.842449 7.654600 22 C 7.180701 9.442291 4.889069 3.517076 8.245146 23 C 7.081644 9.284361 5.102113 2.596150 8.037671 24 C 6.239989 8.388071 4.255152 3.521020 7.188814 25 C 5.421109 7.603353 2.870921 4.846648 6.511357 26 C 4.042230 4.308600 4.446134 11.366592 4.634005 27 C 4.400392 4.340162 5.229765 11.565113 4.713257 28 C 5.483673 4.902859 6.583357 12.890463 5.558104 29 C 6.181279 5.404125 7.244737 13.964927 6.257828 30 C 5.932486 5.374257 6.705888 13.810806 6.197686 31 C 4.931619 4.848923 5.367520 12.575617 5.437261 32 H 2.102944 2.154305 6.307240 9.482791 1.081130 33 H 3.245757 2.150437 6.132129 12.195013 3.153666 34 H 3.136767 4.873082 1.995285 8.164388 4.235094 35 H 5.116665 6.150710 3.325909 10.966087 6.165016 36 H 6.872511 8.934589 3.354217 7.738029 8.185312 37 H 6.866901 9.104109 4.086556 5.645284 8.080223 38 H 8.019886 10.268885 5.849394 3.494915 9.057447 39 H 6.481442 8.498479 4.892965 3.502665 7.295593 40 H 4.999706 7.061773 2.517774 5.661065 6.057773 41 H 4.178012 4.367655 4.992673 10.777805 4.484172 42 H 7.123051 6.118629 8.320393 14.970631 7.074931 43 H 6.728111 6.071721 7.453702 14.708383 6.978926 44 H 3.270906 3.998608 4.063836 10.921839 4.142442 45 H 2.510578 4.205019 2.734118 9.157721 3.752657 46 H 5.600038 6.861771 3.004944 9.668195 6.583652 47 H 6.637789 7.884470 3.487354 10.582461 7.714413 48 H 6.081836 6.880422 4.192758 11.353940 6.944483 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347278 1.560902 0.000000 14 C 4.789372 2.564190 1.573184 0.000000 15 C 5.858953 3.936653 2.566862 1.540614 0.000000 16 C 5.450388 2.972933 2.529653 1.507691 2.492851 17 C 7.220856 4.778688 4.830761 3.932084 4.708262 18 C 6.652719 4.362958 4.280181 3.685126 4.376881 19 C 10.284834 8.919037 8.930365 8.938665 9.294463 20 C 7.337550 5.325636 5.285013 4.945251 5.505824 21 C 8.346614 6.378804 6.538782 6.165824 6.802690 22 C 9.205974 7.449956 7.601248 7.362795 7.916985 23 C 9.175163 7.630375 7.629786 7.559560 7.963965 24 C 8.262757 6.772594 6.586328 6.604490 6.893124 25 C 7.300041 5.577805 5.331435 5.240879 5.582503 26 C 3.241058 2.519113 1.528205 2.548407 3.021095 27 C 3.595492 3.579879 2.542331 3.645707 3.699850 28 C 4.246435 4.715333 3.818013 4.796905 4.710265 29 C 4.585218 5.072369 4.360218 5.148671 5.158207 30 C 4.306416 4.386888 3.855359 4.438995 4.693973 31 C 3.643468 3.108950 2.564277 3.132881 3.653947 32 H 3.135950 4.463435 5.196657 6.621815 7.587627 33 H 1.080769 2.873330 3.536403 4.856428 5.871268 34 H 4.268416 2.627142 1.934517 2.542980 3.137532 35 H 4.934794 2.773248 2.174989 1.092670 2.162328 36 H 8.144365 5.735835 5.889617 4.969865 5.710508 37 H 8.618668 6.545805 6.838214 6.337072 7.084507 38 H 10.055619 8.316766 8.566761 8.297018 8.898142 39 H 8.484524 7.220480 6.920229 7.075905 7.230562 40 H 6.729473 5.082032 4.605547 4.609558 4.805456 41 H 3.862726 3.821755 2.738220 3.893447 3.849379 42 H 5.410338 6.117261 5.443422 6.201414 6.127873 43 H 4.977424 5.063130 4.699990 5.107096 5.406258 44 H 2.766642 1.091130 2.192066 2.835509 4.255812 45 H 3.325290 1.090247 2.185450 2.754721 4.194367 46 H 5.999414 4.215920 2.773701 2.168125 1.091680 47 H 6.828016 4.737525 3.522133 2.180269 1.093276 48 H 5.832547 4.259776 2.828257 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446400 0.000000 18 C 2.239346 1.373358 0.000000 19 C 7.758818 6.635278 5.716772 0.000000 20 C 3.605480 2.543499 1.472416 4.244471 0.000000 21 C 4.739998 3.041687 2.509733 3.728039 1.405668 22 C 5.996031 4.422629 3.783617 2.459262 2.430315 23 C 6.343035 5.227374 4.284058 1.432731 2.811744 24 C 5.549456 4.957943 3.771890 2.460844 2.429819 25 C 4.162845 3.774357 2.491680 3.730490 1.405260 26 C 3.876212 6.263672 5.776285 10.311024 6.779810 27 C 4.903554 7.279300 6.601139 10.574736 7.415964 28 C 6.160157 8.572626 7.957314 11.920197 8.801652 29 C 6.600745 9.015211 8.588246 12.954892 9.583137 30 C 5.880929 8.223013 7.978071 12.750064 9.107337 31 C 4.529794 6.853297 6.614052 11.494410 7.765746 32 H 6.754229 7.927599 7.009420 8.735096 7.060696 33 H 5.728108 7.641373 7.205279 11.208767 8.040137 34 H 2.513000 4.260460 3.235788 7.105547 3.817637 35 H 2.123484 4.279267 4.344740 9.821036 5.712846 36 H 3.505888 1.079785 2.212419 6.628451 2.942836 37 H 4.851045 2.753399 2.735399 4.592859 2.164139 38 H 6.887009 5.087432 4.658456 2.677258 3.413850 39 H 6.187888 5.896868 4.641170 2.680514 3.412982 40 H 3.776494 4.041778 2.689432 4.604381 2.152913 41 H 4.935828 7.197927 6.344243 9.830997 6.973416 42 H 7.666968 10.083769 9.667138 13.976279 10.656424 43 H 6.514790 8.766259 8.664325 13.629484 9.868491 44 H 3.383650 5.123767 4.980975 9.829586 6.085394 45 H 2.562648 3.914038 3.504157 8.066875 4.427413 46 H 2.773459 4.833456 4.219194 8.604458 5.112951 47 H 2.706075 4.527679 4.430326 9.473041 5.615152 48 H 3.444871 5.739244 5.430042 10.269092 6.550520 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418481 1.405494 0.000000 24 C 2.791986 2.428445 1.404405 0.000000 25 C 2.418042 2.793555 2.419384 1.388885 0.000000 26 C 8.056545 9.095804 9.049578 7.933919 6.724012 27 C 8.749942 9.656575 9.412087 8.184973 7.101134 28 C 10.136348 11.045068 10.780455 9.534991 8.474042 29 C 10.879613 11.888240 11.752356 10.563516 9.421152 30 C 10.338533 11.446474 11.473126 10.378507 9.147805 31 C 8.974784 10.105403 10.189667 9.143789 7.881681 32 H 7.856039 8.274868 7.956585 7.160750 6.681167 33 H 9.078679 10.023404 10.049149 9.118297 8.074640 34 H 5.150981 6.029267 5.858532 4.725083 3.545942 35 H 6.823457 8.092388 8.418700 7.550267 6.173360 36 H 2.939040 4.264736 5.292392 5.299065 4.298830 37 H 1.084972 2.135694 3.395997 3.876674 3.406120 38 H 2.150586 1.084554 2.158756 3.410028 3.878069 39 H 3.876540 3.410333 2.157938 1.084567 2.150665 40 H 3.398994 3.877040 3.402012 2.146150 1.083503 41 H 8.325486 9.117195 8.739806 7.459903 6.478202 42 H 11.958576 12.956567 12.793315 11.585400 10.464610 43 H 11.051264 12.211784 12.323798 11.277205 10.013832 44 H 7.057128 8.207311 8.512243 7.725220 6.493830 45 H 5.382566 6.473536 6.758724 6.023387 4.835873 46 H 6.474188 7.459716 7.337182 6.171932 4.941964 47 H 6.820091 7.975176 8.127804 7.152633 5.839747 48 H 7.862399 8.963490 8.961265 7.839294 6.557011 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413094 1.389584 0.000000 29 C 2.832444 2.435900 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727713 2.398749 1.387514 32 H 5.608523 5.552691 6.370213 7.159427 7.203387 33 H 3.046378 3.482234 3.864039 3.894190 3.497779 34 H 3.210469 3.628371 5.017534 5.901053 5.656544 35 H 2.760784 4.045451 5.002272 5.054810 4.096377 36 H 7.316612 8.353888 9.641769 10.052965 9.215736 37 H 8.362610 9.194775 10.564971 11.193161 10.528504 38 H 10.075365 10.680469 12.069474 12.882089 12.394474 39 H 8.152784 8.219661 9.519453 10.642594 10.599153 40 H 5.901678 6.164477 7.518475 8.516756 8.335180 41 H 2.150438 1.081449 2.148980 3.409431 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170201 43 H 3.415504 3.878816 3.388967 2.170862 1.083973 44 H 2.735112 3.975686 4.905545 4.957450 4.026894 45 H 3.466034 4.490316 5.710146 6.129019 5.425074 46 H 3.341358 3.693101 4.797941 5.510393 5.281695 47 H 4.030026 4.760408 5.691279 6.022915 5.463812 48 H 2.684623 3.214282 3.975761 4.304624 3.919469 31 32 33 34 35 31 C 0.000000 32 H 6.478352 0.000000 33 H 3.043894 4.167445 0.000000 34 H 4.450261 4.861968 4.851632 0.000000 35 H 2.821432 7.141200 4.800954 3.538620 0.000000 36 H 7.849384 8.732315 8.573160 5.297246 5.226282 37 H 9.145007 8.351167 9.286560 5.692287 6.842773 38 H 11.039580 9.045935 10.877678 7.055905 8.965075 39 H 9.438847 7.172319 9.364304 4.994277 8.083586 40 H 7.124802 6.295244 7.463701 2.745977 5.624399 41 H 3.373394 5.179409 4.030233 3.191443 4.534350 42 H 3.394537 7.931501 4.656377 6.953833 6.063530 43 H 2.135924 8.004467 4.045212 6.574025 4.562385 44 H 2.793725 5.177803 2.739580 3.623336 2.602754 45 H 4.102854 4.600619 3.820588 2.524062 3.065587 46 H 4.280478 7.318546 6.165960 2.697496 3.063263 47 H 4.465692 8.553290 6.812673 3.957093 2.528873 48 H 3.114184 7.831493 5.680818 3.791711 2.480245 36 37 38 39 40 36 H 0.000000 37 H 2.317116 0.000000 38 H 4.726811 2.461830 0.000000 39 H 6.313670 4.961178 4.304433 0.000000 40 H 4.768545 4.301879 4.961564 2.477191 0.000000 41 H 8.273624 8.881373 10.163117 7.390530 5.495476 42 H 11.117508 12.276705 13.954829 11.624491 9.541370 43 H 9.708792 11.156343 13.127285 11.552053 9.245086 44 H 6.014404 7.080960 9.019255 8.232712 6.046705 45 H 4.819557 5.503899 7.300479 6.585253 4.514170 46 H 5.847160 6.912956 8.486566 6.394254 4.059102 47 H 5.423672 7.010760 8.907446 7.566587 5.176807 48 H 6.739577 8.146674 9.955331 8.099983 5.714602 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464175 5.954518 4.501021 0.000000 45 H 4.570537 7.184637 6.069119 1.775150 0.000000 46 H 3.531461 6.473055 6.116032 4.770348 4.395221 47 H 4.927672 6.944871 6.045168 4.950739 4.850772 48 H 3.565326 5.207892 4.621230 4.449632 4.754611 46 47 48 46 H 0.000000 47 H 1.778620 0.000000 48 H 1.773162 1.774398 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319807 0.0727029 0.0650476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2296666522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1710274956 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000036 -0.000001 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. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000260 -0.000000565 -0.000000558 2 9 0.000000242 -0.000000186 -0.000000439 3 9 0.000000577 0.000000403 0.000000259 4 8 -0.000000229 0.000000044 0.000000803 5 7 -0.000000467 -0.000000653 0.000000250 6 7 -0.000000785 0.000000624 -0.000000262 7 7 -0.000000294 0.000000680 0.000000720 8 7 -0.000000115 -0.000000693 0.000000656 9 7 0.000000093 0.000000165 0.000000653 10 6 0.000000032 0.000000156 0.000000467 11 6 -0.000000873 0.000000048 0.000000104 12 6 -0.000000260 0.000000106 0.000000372 13 6 0.000000296 0.000000340 -0.000000560 14 6 0.000000397 0.000000012 -0.000000270 15 6 0.000000635 -0.000000041 -0.000000140 16 6 0.000000437 0.000000057 -0.000000215 17 6 0.000000632 -0.000000663 -0.000000728 18 6 0.000000051 -0.000000224 0.000000335 19 6 0.000000021 0.000000343 0.000000398 20 6 0.000000168 -0.000000151 -0.000000391 21 6 -0.000000658 0.000000209 -0.000000830 22 6 -0.000000959 0.000000240 0.000000297 23 6 0.000000206 0.000000032 -0.000000081 24 6 -0.000000138 0.000000455 -0.000000743 25 6 -0.000000519 0.000000244 0.000000157 26 6 0.000000026 -0.000000234 0.000000082 27 6 0.000000381 0.000000160 0.000000177 28 6 0.000000471 0.000000202 0.000000381 29 6 0.000000143 0.000000195 0.000000043 30 6 -0.000000034 -0.000000008 -0.000000036 31 6 0.000000065 -0.000000309 -0.000000402 32 1 -0.000000624 0.000000591 0.000000464 33 1 -0.000000119 -0.000000001 0.000000136 34 1 0.000000064 0.000000215 -0.000000114 35 1 0.000000292 -0.000000626 -0.000000344 36 1 -0.000000079 -0.000000521 -0.000000650 37 1 -0.000000225 -0.000000316 -0.000000188 38 1 -0.000000458 -0.000000061 0.000000266 39 1 0.000000070 0.000000361 0.000000366 40 1 0.000000154 0.000000136 0.000000526 41 1 0.000000167 0.000000463 0.000000033 42 1 0.000000431 0.000000121 0.000000120 43 1 0.000000327 -0.000000295 -0.000000195 44 1 -0.000000437 -0.000000592 0.000000034 45 1 -0.000000270 0.000000166 -0.000000290 46 1 0.000000374 0.000000047 -0.000000171 47 1 0.000000528 -0.000000448 -0.000000380 48 1 0.000000525 -0.000000225 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000959 RMS 0.000000386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001095 RMS 0.000000216 Search for a local minimum. Step number 29 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -2.27D-12 DEPred=-5.16D-12 R= 4.41D-01 Trust test= 4.41D-01 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00083 0.00211 0.00260 0.00357 0.00425 Eigenvalues --- 0.00751 0.00919 0.00991 0.01467 0.01556 Eigenvalues --- 0.01743 0.01888 0.01959 0.02004 0.02029 Eigenvalues --- 0.02083 0.02093 0.02115 0.02128 0.02135 Eigenvalues --- 0.02143 0.02161 0.02171 0.02186 0.02187 Eigenvalues --- 0.02214 0.02217 0.02227 0.02271 0.02341 Eigenvalues --- 0.02429 0.02734 0.03393 0.04321 0.04579 Eigenvalues --- 0.04751 0.05067 0.05120 0.05320 0.05534 Eigenvalues --- 0.05596 0.05719 0.06198 0.06776 0.07221 Eigenvalues --- 0.07709 0.08019 0.08623 0.09755 0.12399 Eigenvalues --- 0.15077 0.15584 0.15844 0.15905 0.15996 Eigenvalues --- 0.16001 0.16002 0.16008 0.16011 0.16022 Eigenvalues --- 0.16063 0.16089 0.16276 0.17665 0.18318 Eigenvalues --- 0.18947 0.19154 0.20697 0.21451 0.22046 Eigenvalues --- 0.22353 0.22847 0.23120 0.23545 0.23952 Eigenvalues --- 0.24002 0.24132 0.24726 0.24987 0.25004 Eigenvalues --- 0.25057 0.25216 0.25385 0.25840 0.26134 Eigenvalues --- 0.26366 0.27835 0.28279 0.29872 0.30155 Eigenvalues --- 0.31411 0.32128 0.34147 0.34335 0.34435 Eigenvalues --- 0.34567 0.34914 0.35023 0.35375 0.35380 Eigenvalues --- 0.35425 0.35443 0.35461 0.35552 0.35732 Eigenvalues --- 0.35823 0.35908 0.36121 0.36686 0.37791 Eigenvalues --- 0.39286 0.40372 0.41411 0.41868 0.42761 Eigenvalues --- 0.43369 0.44782 0.44898 0.44979 0.45934 Eigenvalues --- 0.46095 0.46339 0.46668 0.47149 0.47281 Eigenvalues --- 0.47863 0.48215 0.49227 0.51356 0.51937 Eigenvalues --- 0.52364 0.53585 0.55158 0.56095 0.60743 Eigenvalues --- 0.62259 0.88810 1.29675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.85594621D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.25702983D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 -0.00000 0.00000 0.00000 0.00000 3.31651 R2 3.26913 -0.00000 0.00000 0.00000 0.00000 3.26913 R3 2.58101 -0.00000 0.00000 -0.00000 -0.00000 2.58101 R4 2.54678 0.00000 0.00000 -0.00000 -0.00000 2.54678 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 -0.00000 0.00000 -0.00000 -0.00000 1.84283 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55923 -0.00000 0.00000 0.00000 0.00000 2.55923 R9 2.73528 -0.00000 0.00000 -0.00000 -0.00000 2.73528 R10 2.50378 0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57882 -0.00000 0.00000 0.00000 0.00000 2.57882 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.46453 0.00000 0.00000 -0.00000 -0.00000 2.46453 R14 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R15 2.19855 0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R18 2.94968 -0.00000 0.00000 -0.00000 -0.00000 2.94968 R19 2.06194 -0.00000 0.00000 -0.00000 -0.00000 2.06194 R20 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R21 2.97289 -0.00000 0.00000 -0.00000 -0.00000 2.97288 R22 2.88789 0.00000 0.00000 -0.00000 -0.00000 2.88789 R23 2.91134 -0.00000 0.00000 -0.00000 -0.00000 2.91134 R24 2.84912 -0.00000 0.00000 -0.00000 -0.00000 2.84912 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78246 -0.00000 0.00000 -0.00000 -0.00000 2.78246 R32 2.70747 0.00000 0.00000 0.00000 0.00000 2.70747 R33 2.65633 -0.00000 0.00000 -0.00000 -0.00000 2.65633 R34 2.65556 -0.00000 0.00000 -0.00000 -0.00000 2.65555 R35 2.62256 0.00000 0.00000 0.00000 0.00000 2.62256 R36 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05030 R37 2.65600 0.00000 0.00000 0.00000 0.00000 2.65600 R38 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R39 2.65394 0.00000 0.00000 0.00000 0.00000 2.65394 R40 2.62461 -0.00000 0.00000 -0.00000 -0.00000 2.62461 R41 2.04953 -0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 R43 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R44 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62609 R48 2.63539 -0.00000 0.00000 -0.00000 -0.00000 2.63539 R49 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 -0.00000 0.00000 -0.00000 -0.00000 1.55631 A2 1.86805 -0.00000 0.00000 -0.00000 -0.00000 1.86805 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10197 -0.00000 0.00000 -0.00000 -0.00000 2.10197 A5 2.26482 0.00000 0.00000 0.00000 0.00000 2.26482 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78651 0.00000 0.00000 0.00000 0.00000 1.78651 A8 1.96732 -0.00000 0.00000 0.00000 0.00000 1.96732 A9 2.01421 -0.00000 0.00000 -0.00000 -0.00000 2.01421 A10 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14790 A12 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A13 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A14 2.21194 -0.00000 0.00000 -0.00000 -0.00000 2.21194 A15 1.95502 -0.00000 0.00000 -0.00000 -0.00000 1.95501 A16 1.90906 0.00000 0.00000 0.00000 0.00000 1.90907 A17 1.85699 0.00000 0.00000 -0.00000 -0.00000 1.85699 A18 1.92397 0.00000 0.00000 -0.00000 -0.00000 1.92397 A19 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A20 1.90124 -0.00000 0.00000 -0.00000 -0.00000 1.90124 A21 1.91836 -0.00000 0.00000 -0.00000 -0.00000 1.91836 A22 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A23 1.86778 0.00000 0.00000 0.00000 0.00000 1.86778 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92630 A29 1.88476 0.00000 0.00000 0.00000 0.00000 1.88476 A30 1.91501 0.00000 0.00000 -0.00000 -0.00000 1.91501 A31 1.90622 -0.00000 0.00000 -0.00000 -0.00000 1.90622 A32 1.89262 0.00000 0.00000 -0.00000 -0.00000 1.89261 A33 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93021 0.00000 0.00000 0.00000 0.00000 1.93021 A35 1.92716 -0.00000 0.00000 0.00000 0.00000 1.92716 A36 1.90211 -0.00000 0.00000 -0.00000 -0.00000 1.90211 A37 1.89434 0.00000 0.00000 0.00000 0.00000 1.89434 A38 1.89425 -0.00000 0.00000 -0.00000 -0.00000 1.89425 A39 1.98098 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09972 A59 2.08730 -0.00000 0.00000 0.00000 0.00000 2.08730 A60 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A61 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A64 2.08068 -0.00000 0.00000 0.00000 0.00000 2.08068 A65 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13486 -0.00000 0.00000 0.00000 0.00000 2.13486 A68 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 A69 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07176 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13692 0.00000 0.00000 0.00000 0.00000 2.13692 A75 2.06377 -0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07922 -0.00000 0.00000 -0.00000 -0.00000 2.07922 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A81 2.08230 0.00000 0.00000 0.00000 0.00000 2.08230 A82 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 A83 2.15023 0.00000 0.00000 0.00000 0.00000 2.15023 A84 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 A85 3.14451 0.00000 0.00000 0.00000 0.00000 3.14451 D1 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D2 3.13234 0.00000 0.00000 -0.00001 -0.00001 3.13233 D3 0.00741 -0.00000 0.00000 0.00000 0.00000 0.00741 D4 -3.11019 -0.00000 0.00000 0.00000 0.00000 -3.11018 D5 1.16545 -0.00000 0.00000 -0.00001 -0.00001 1.16544 D6 -0.95003 0.00000 0.00000 -0.00001 -0.00001 -0.95005 D7 -3.04871 0.00000 0.00000 -0.00001 -0.00001 -3.04873 D8 0.01089 -0.00000 0.00000 0.00000 0.00000 0.01090 D9 3.06182 -0.00000 0.00000 -0.00000 -0.00000 3.06182 D10 -0.01325 -0.00000 0.00000 -0.00000 -0.00000 -0.01325 D11 3.12866 -0.00000 0.00000 -0.00000 -0.00000 3.12866 D12 -3.05311 -0.00000 0.00000 -0.00000 -0.00000 -3.05311 D13 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08880 D14 -1.58484 -0.00000 0.00000 -0.00000 -0.00000 -1.58484 D15 2.55981 0.00000 0.00000 -0.00000 -0.00000 2.55981 D16 0.50871 -0.00000 0.00000 -0.00000 -0.00000 0.50870 D17 1.44553 -0.00000 0.00000 -0.00000 -0.00000 1.44553 D18 -0.69301 0.00000 0.00000 -0.00000 -0.00000 -0.69301 D19 -2.74411 -0.00000 0.00000 -0.00000 -0.00000 -2.74412 D20 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D21 3.12873 -0.00000 0.00000 -0.00000 -0.00000 3.12873 D22 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D23 -3.13618 -0.00000 0.00000 -0.00000 -0.00000 -3.13618 D24 0.00908 0.00000 0.00000 0.00000 0.00000 0.00909 D25 -3.13285 0.00000 0.00000 0.00000 0.00000 -3.13284 D26 -0.00680 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D27 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D28 0.01285 0.00000 0.00000 0.00000 0.00000 0.01285 D29 -3.13896 0.00000 0.00000 0.00000 0.00000 -3.13896 D30 0.90719 0.00000 0.00000 -0.00000 -0.00000 0.90719 D31 3.02785 -0.00000 0.00000 -0.00001 -0.00001 3.02784 D32 -1.13747 -0.00000 0.00000 -0.00001 -0.00001 -1.13748 D33 3.03723 0.00000 0.00000 -0.00000 -0.00000 3.03722 D34 -1.12530 -0.00000 0.00000 -0.00000 -0.00000 -1.12530 D35 0.99256 -0.00000 0.00000 -0.00000 -0.00000 0.99256 D36 -1.15163 0.00000 0.00000 -0.00000 -0.00000 -1.15163 D37 0.96903 -0.00000 0.00000 -0.00000 -0.00000 0.96903 D38 3.08689 -0.00000 0.00000 -0.00000 -0.00000 3.08689 D39 -1.01873 -0.00000 0.00000 -0.00000 -0.00000 -1.01873 D40 1.10891 -0.00000 0.00000 -0.00000 -0.00000 1.10891 D41 -3.10819 -0.00000 0.00000 -0.00000 -0.00000 -3.10820 D42 -3.13538 0.00000 0.00000 -0.00000 -0.00000 -3.13538 D43 -1.00774 0.00000 0.00000 -0.00000 -0.00000 -1.00774 D44 1.05834 0.00000 0.00000 -0.00000 -0.00000 1.05834 D45 1.04294 0.00000 0.00000 -0.00000 -0.00000 1.04294 D46 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11260 D47 -1.04652 0.00000 0.00000 -0.00000 -0.00000 -1.04652 D48 -0.03471 -0.00000 0.00000 -0.00000 -0.00000 -0.03472 D49 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D50 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 D51 -1.06393 -0.00000 0.00000 -0.00000 -0.00000 -1.06393 D52 -2.13110 0.00000 0.00000 -0.00000 -0.00000 -2.13111 D53 1.04651 0.00000 0.00000 0.00000 0.00000 1.04651 D54 0.99664 -0.00000 0.00000 -0.00001 -0.00001 0.99663 D55 3.09556 -0.00000 0.00000 -0.00001 -0.00001 3.09555 D56 -1.09073 -0.00000 0.00000 -0.00001 -0.00001 -1.09073 D57 -1.13756 -0.00000 0.00000 -0.00001 -0.00001 -1.13757 D58 0.96135 0.00000 0.00000 -0.00001 -0.00001 0.96135 D59 3.05825 0.00000 0.00000 -0.00001 -0.00001 3.05824 D60 3.07326 -0.00000 0.00000 -0.00001 -0.00001 3.07325 D61 -1.11101 0.00000 0.00000 -0.00001 -0.00001 -1.11102 D62 0.98589 0.00000 0.00000 -0.00001 -0.00001 0.98588 D63 2.35592 0.00000 0.00000 0.00003 0.00003 2.35595 D64 -0.79548 -0.00000 0.00000 0.00002 0.00002 -0.79546 D65 -1.78609 0.00000 0.00000 0.00003 0.00003 -1.78606 D66 1.34569 -0.00000 0.00000 0.00002 0.00002 1.34571 D67 0.29465 -0.00000 0.00000 0.00003 0.00003 0.29468 D68 -2.85675 -0.00000 0.00000 0.00002 0.00002 -2.85673 D69 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D71 3.10246 -0.00000 0.00000 -0.00000 -0.00000 3.10246 D72 -0.02803 -0.00000 0.00000 -0.00000 -0.00000 -0.02803 D73 2.88354 -0.00000 0.00000 -0.00004 -0.00004 2.88350 D74 -0.25861 -0.00000 0.00000 -0.00004 -0.00004 -0.25865 D75 -0.26970 -0.00000 0.00000 -0.00004 -0.00004 -0.26974 D76 2.87133 -0.00000 0.00000 -0.00004 -0.00004 2.87129 D77 3.12911 0.00000 0.00000 -0.00000 -0.00000 3.12911 D78 -0.03345 -0.00000 0.00000 -0.00000 -0.00000 -0.03346 D79 -0.01192 -0.00000 0.00000 -0.00000 -0.00000 -0.01192 D80 3.10870 -0.00000 0.00000 -0.00001 -0.00001 3.10869 D81 -3.13228 0.00000 0.00000 0.00000 0.00000 -3.13227 D82 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D83 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D84 -3.13924 0.00000 0.00000 0.00000 0.00000 -3.13924 D85 0.00639 -0.00000 0.00000 0.00000 0.00000 0.00640 D86 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D87 -3.11446 0.00000 0.00000 0.00000 0.00000 -3.11446 D88 0.01724 0.00000 0.00000 0.00000 0.00000 0.01724 D89 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D90 0.00244 0.00000 0.00000 0.00000 0.00000 0.00244 D91 0.00945 0.00000 0.00000 0.00000 0.00000 0.00945 D92 -3.12933 0.00000 0.00000 0.00000 0.00000 -3.12933 D93 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D94 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D95 -0.00555 0.00000 0.00000 -0.00000 -0.00000 -0.00555 D96 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D99 3.13953 -0.00000 0.00000 -0.00000 -0.00000 3.13953 D100 0.00440 -0.00000 0.00000 -0.00000 -0.00000 0.00440 D101 -3.10853 0.00000 0.00000 0.00000 0.00000 -3.10853 D102 0.02069 0.00000 0.00000 0.00000 0.00000 0.02069 D103 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D104 3.12810 -0.00000 0.00000 -0.00000 -0.00000 3.12810 D105 -0.02575 0.00000 0.00000 0.00000 0.00000 -0.02575 D106 3.10602 -0.00000 0.00000 -0.00000 -0.00000 3.10602 D107 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13252 D108 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00229 -0.00000 0.00000 -0.00000 -0.00000 0.00229 D111 0.01289 0.00000 0.00000 -0.00000 -0.00000 0.01289 D112 -3.12686 0.00000 0.00000 -0.00000 -0.00000 -3.12686 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D115 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D116 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D117 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D119 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D120 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D121 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D122 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00150 D123 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.548375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012847 7.924348 6.660121 2 9 0 -2.047336 10.794599 2.836741 3 9 0 2.376561 9.523800 -0.064618 4 8 0 1.081046 8.395010 4.428873 5 7 0 1.118298 11.148966 5.103253 6 7 0 2.119170 10.854300 5.976998 7 7 0 2.779827 12.463092 4.512587 8 7 0 -0.512589 7.355231 6.483319 9 7 0 3.788966 4.320008 12.032132 10 6 0 3.084720 11.670544 5.580849 11 6 0 1.538782 12.101050 4.236753 12 6 0 -0.117564 10.395736 5.122928 13 6 0 -0.068495 9.165838 4.163053 14 6 0 -1.364873 8.293870 4.347394 15 6 0 -1.341912 7.065312 3.418088 16 6 0 -1.496078 7.845192 5.780782 17 6 0 -2.218997 7.247904 8.040319 18 6 0 -0.892250 7.016368 7.771539 19 6 0 2.999881 4.781368 11.312382 20 6 0 0.106375 6.451580 8.694452 21 6 0 -0.134399 6.378048 10.077391 22 6 0 0.807482 5.830394 10.936996 23 6 0 2.025036 5.346974 10.427797 24 6 0 2.280092 5.425278 9.048967 25 6 0 1.329630 5.971726 8.196314 26 6 0 0.045854 9.656482 2.720278 27 6 0 1.172542 9.349259 1.951803 28 6 0 1.280203 9.835470 0.654517 29 6 0 0.300907 10.631980 0.073375 30 6 0 -0.828011 10.946913 0.829182 31 6 0 -0.932498 10.457547 2.123322 32 1 0 4.041273 11.700759 6.083775 33 1 0 0.914575 12.485589 3.442677 34 1 0 0.968409 8.011562 5.318402 35 1 0 -2.228175 8.916169 4.099645 36 1 0 -2.765661 7.040889 8.948195 37 1 0 -1.058010 6.769532 10.490728 38 1 0 0.614158 5.780893 12.003033 39 1 0 3.220611 5.055719 8.655096 40 1 0 1.525113 6.026236 7.131986 41 1 0 1.961837 8.743126 2.375061 42 1 0 0.426983 10.992433 -0.940758 43 1 0 -1.626483 11.563842 0.433154 44 1 0 -0.946143 11.052346 4.852961 45 1 0 -0.255041 10.056689 6.149955 46 1 0 -0.444979 6.473763 3.611342 47 1 0 -2.223091 6.440158 3.585298 48 1 0 -1.332261 7.379121 2.371520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877375 0.000000 3 F 8.765049 5.440927 0.000000 4 O 4.686144 4.252021 4.810820 0.000000 5 N 5.467024 3.909462 5.561591 2.835568 0.000000 6 N 5.948855 5.217715 6.191737 3.085855 1.360883 7 N 7.665975 5.375298 5.454620 4.409326 2.199203 8 N 2.570300 5.242350 7.478326 2.800278 4.353940 9 N 9.386929 12.670358 13.244082 9.041461 10.088434 10 C 7.237343 5.885185 6.081225 4.008850 2.089727 11 C 6.635878 4.065352 5.083885 3.739140 1.354287 12 C 4.105287 3.018238 5.821647 2.433368 1.447445 13 C 4.055348 2.885789 4.896902 1.409355 2.495045 14 C 2.863752 3.000246 5.914128 2.449364 3.858630 15 C 3.747098 3.839684 5.656894 2.942874 5.056544 16 C 1.755019 4.203602 7.209977 2.961676 4.267192 17 C 1.729948 6.299662 9.591083 5.024806 5.914573 18 C 2.560588 6.321510 8.853118 4.119219 5.314171 19 C 8.226467 11.552915 12.341609 8.007686 9.090651 20 C 4.004634 7.603490 9.555814 4.787699 5.998844 21 C 4.728028 8.694382 10.911509 6.119738 7.005209 22 C 6.105016 9.920053 11.710627 7.000554 7.900403 23 C 6.798419 10.192397 11.298682 6.794757 7.926919 24 C 6.321957 9.281594 9.993229 5.621591 7.048334 25 C 5.002972 7.961723 9.052971 4.486391 6.034525 26 C 5.279991 2.385439 3.633930 2.362675 3.009355 27 C 6.458801 3.638645 2.355012 2.656095 3.629536 28 C 7.625611 4.093231 1.347701 4.044793 4.641416 29 C 7.854772 3.629997 2.357000 4.958126 5.122019 30 C 6.921651 2.353773 3.618482 4.807752 4.700705 31 C 5.597097 1.365809 4.075395 3.691068 3.682908 32 H 8.022099 6.959563 6.731505 4.735992 3.132041 33 H 6.825065 3.464033 4.817750 4.211073 2.141397 34 H 4.202168 4.795691 5.765992 0.975183 3.148342 35 H 2.855775 2.270712 6.238101 3.366146 4.146263 36 H 2.465134 7.208065 10.669494 6.087287 6.837032 37 H 4.452925 8.704220 11.436678 6.630522 7.276032 38 H 6.804136 10.781545 12.757101 8.026175 8.756559 39 H 7.145975 9.723131 9.834103 5.795651 7.359549 40 H 4.941515 7.344986 8.046679 3.621479 5.524818 41 H 6.616617 4.527158 2.594896 2.261663 3.733986 42 H 8.889260 4.520054 2.593330 6.000612 6.085432 43 H 7.344593 2.558532 4.520389 5.773905 5.432842 44 H 4.161907 2.311753 6.128573 3.369092 2.081802 45 H 3.523158 3.838518 6.769803 2.740151 2.043211 46 H 4.241838 4.673027 5.547657 2.586174 5.150452 47 H 3.504436 4.421808 6.632310 3.930697 5.970087 48 H 4.638291 3.520405 4.928466 3.329982 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407494 6.388586 0.000000 9 N 9.063655 11.129768 7.648875 0.000000 10 C 1.324943 1.364653 5.690080 9.805375 0.000000 11 C 2.218037 1.321875 5.637196 11.241703 2.093288 12 C 2.437765 3.611282 3.354307 9.995626 3.476989 13 C 3.305629 4.371155 2.976432 10.014214 4.269246 14 C 4.620602 5.881176 2.483869 10.070196 5.720333 15 C 5.734417 6.879149 3.188646 10.395401 6.743943 16 C 4.707787 6.420022 1.304174 8.912799 5.971348 17 C 6.006920 8.039361 2.312487 7.784778 7.330631 18 C 5.197957 7.332920 1.385093 6.880174 6.502059 19 C 8.131573 10.261311 6.502466 1.163421 8.962053 20 C 5.551563 7.795744 2.467552 5.407882 6.767765 21 C 6.475233 8.745714 3.743698 4.842451 7.654549 22 C 7.180651 9.442238 4.889065 3.517078 8.245088 23 C 7.081605 9.284318 5.102112 2.596151 8.037622 24 C 6.239966 8.388045 4.255154 3.521023 7.188783 25 C 5.421095 7.603337 2.870925 4.846649 6.511337 26 C 4.042232 4.308601 4.446132 11.366595 4.634007 27 C 4.400392 4.340155 5.229766 11.565123 4.713254 28 C 5.483674 4.902854 6.583359 12.890475 5.558105 29 C 6.181283 5.404130 7.244738 13.964935 6.257835 30 C 5.932492 5.374269 6.705888 13.810809 6.197697 31 C 4.931623 4.848933 5.367519 12.575616 5.437269 32 H 2.102944 2.154305 6.307211 9.482726 1.081130 33 H 3.245756 2.150437 6.132118 12.194982 3.153666 34 H 3.136744 4.873058 1.995284 8.164391 4.235067 35 H 5.116661 6.150713 3.325907 10.966085 6.165014 36 H 6.872532 8.934615 3.354215 7.738023 8.185333 37 H 6.866846 9.104053 4.086546 5.645287 8.080163 38 H 8.019827 10.268821 5.849388 3.494916 9.057379 39 H 6.481430 8.498462 4.892970 3.502666 7.295572 40 H 4.999711 7.061776 2.517783 5.661066 6.057773 41 H 4.178008 4.367639 4.992676 10.777819 4.484162 42 H 7.123055 6.118634 8.320394 14.970640 7.074939 43 H 6.728118 6.071737 7.453701 14.708383 6.978939 44 H 3.270906 3.998614 4.063828 10.921820 4.142445 45 H 2.510573 4.205017 2.734106 9.157702 3.752654 46 H 5.600026 6.861755 3.004963 9.668229 6.583636 47 H 6.637779 7.884465 3.487363 10.582480 7.714403 48 H 6.081835 6.880421 4.192770 11.353967 6.944482 11 12 13 14 15 11 C 0.000000 12 C 2.537102 0.000000 13 C 3.347274 1.560902 0.000000 14 C 4.789370 2.564190 1.573182 0.000000 15 C 5.858947 3.936652 2.566861 1.540614 0.000000 16 C 5.450388 2.972936 2.529653 1.507690 2.492850 17 C 7.220876 4.778707 4.830768 3.932083 4.708252 18 C 6.652715 4.362958 4.280182 3.685126 4.376885 19 C 10.284798 8.919020 8.930364 8.938669 9.294484 20 C 7.337532 5.325626 5.285012 4.945252 5.505834 21 C 8.346576 6.378778 6.538770 6.165818 6.802701 22 C 9.205932 7.449929 7.601238 7.362792 7.917000 23 C 9.175130 7.630358 7.629784 7.559562 7.963984 24 C 8.262740 6.772590 6.586334 6.604497 6.893142 25 C 7.300032 5.577807 5.331444 5.240886 5.582518 26 C 3.241056 2.519113 1.528205 2.548405 3.021092 27 C 3.595481 3.579878 2.542331 3.645706 3.699849 28 C 4.246426 4.715331 3.818013 4.796904 4.710264 29 C 4.585217 5.072367 4.360217 5.148670 5.158205 30 C 4.306423 4.386888 3.855358 4.438994 4.693970 31 C 3.643476 3.108950 2.564277 3.132880 3.653943 32 H 3.135951 4.463434 5.196652 6.621807 7.587617 33 H 1.080769 2.873333 3.536399 4.856429 5.871264 34 H 4.268395 2.627134 1.934517 2.542982 3.137541 35 H 4.934798 2.773248 2.174988 1.092669 2.162326 36 H 8.144393 5.735859 5.889626 4.969864 5.710494 37 H 8.618620 6.545767 6.838193 6.337060 7.084512 38 H 10.055567 8.316732 8.566746 8.297013 8.898158 39 H 8.484515 7.220485 6.920242 7.075916 7.230583 40 H 6.729482 5.082050 4.605568 4.609571 4.805471 41 H 3.862709 3.821753 2.738220 3.893446 3.849379 42 H 5.410337 6.117260 5.443422 6.201414 6.127872 43 H 4.977435 5.063131 4.699989 5.107096 5.406255 44 H 2.766648 1.091129 2.192066 2.835511 4.255812 45 H 3.325290 1.090246 2.185450 2.754720 4.194368 46 H 5.999400 4.215918 2.773696 2.168125 1.091680 47 H 6.828014 4.737525 3.522132 2.180270 1.093276 48 H 5.832546 4.259777 2.828260 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446400 0.000000 18 C 2.239346 1.373357 0.000000 19 C 7.758818 6.635275 5.716771 0.000000 20 C 3.605479 2.543497 1.472415 4.244472 0.000000 21 C 4.739993 3.041688 2.509730 3.728042 1.405667 22 C 5.996027 4.422629 3.783615 2.459265 2.430314 23 C 6.343034 5.227370 4.284057 1.432733 2.811743 24 C 5.549456 4.957936 3.771888 2.460846 2.429819 25 C 4.162846 3.774350 2.491679 3.730492 1.405259 26 C 3.876211 6.263676 5.776286 10.311026 6.779809 27 C 4.903553 7.279304 6.601142 10.574745 7.415967 28 C 6.160157 8.572629 7.957317 11.920206 8.801655 29 C 6.600745 9.015214 8.588247 12.954898 9.583138 30 C 5.880929 8.223017 7.978072 12.750066 9.107336 31 C 4.529794 6.853301 6.614052 11.494408 7.765744 32 H 6.754218 7.927608 7.009402 8.735033 7.060661 33 H 5.728113 7.641397 7.205279 11.208737 8.040124 34 H 2.513000 4.260465 3.235791 7.105549 3.817638 35 H 2.123483 4.279264 4.344737 9.821034 5.712842 36 H 3.505888 1.079785 2.212417 6.628445 2.942833 37 H 4.851034 2.753404 2.735396 4.592862 2.164138 38 H 6.887004 5.087434 4.658455 2.677260 3.413850 39 H 6.187891 5.896861 4.641169 2.680515 3.412981 40 H 3.776500 4.041770 2.689430 4.604383 2.152913 41 H 4.935828 7.197931 6.344248 9.831010 6.973422 42 H 7.666968 10.083772 9.667140 13.976286 10.656425 43 H 6.514791 8.766263 8.664324 13.629483 9.868489 44 H 3.383655 5.123787 4.980976 9.829567 6.085384 45 H 2.562651 3.914061 3.504158 8.066856 4.427403 46 H 2.773462 4.833453 4.219207 8.604491 5.112972 47 H 2.706071 4.527658 4.430324 9.473059 5.615157 48 H 3.444870 5.739234 5.430046 10.269118 6.550532 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791987 2.428447 1.404406 0.000000 25 C 2.418043 2.793556 2.419384 1.388884 0.000000 26 C 8.056534 9.095795 9.049579 7.933928 6.724022 27 C 8.749936 9.656572 9.412094 8.184988 7.101149 28 C 10.136342 11.045066 10.780462 9.535007 8.474058 29 C 10.879603 11.888234 11.752359 10.563530 9.421166 30 C 10.338520 11.446463 11.473125 10.378517 9.147815 31 C 8.974770 10.105391 10.189664 9.143796 7.881690 32 H 7.855982 8.274802 7.956527 7.160711 6.681141 33 H 9.078648 10.023369 10.049122 9.118284 8.074636 34 H 5.150974 6.029261 5.858533 4.725091 3.545954 35 H 6.823445 8.092378 8.418697 7.550269 6.173363 36 H 2.939045 4.264736 5.292386 5.299054 4.298819 37 H 1.084972 2.135695 3.395998 3.876675 3.406120 38 H 2.150587 1.084555 2.158757 3.410030 3.878070 39 H 3.876541 3.410335 2.157938 1.084567 2.150665 40 H 3.398994 3.877041 3.402012 2.146149 1.083503 41 H 8.325484 9.117197 8.739816 7.459921 6.478219 42 H 11.958566 12.956561 12.793319 11.585414 10.464624 43 H 11.051249 12.211770 12.323795 11.277213 10.013841 44 H 7.057101 8.207282 8.512225 7.725215 6.493832 45 H 5.382537 6.473506 6.758705 6.023382 4.835875 46 H 6.474211 7.459744 7.337212 6.171960 4.941988 47 H 6.820100 7.975189 8.127818 7.152644 5.839754 48 H 7.862409 8.963506 8.961287 7.839317 6.557031 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435900 1.389667 0.000000 30 C 2.450529 2.795530 2.389639 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608526 5.552690 6.370216 7.159437 7.203399 33 H 3.046372 3.482215 3.864020 3.894181 3.497783 34 H 3.210470 3.628373 5.017537 5.901055 5.656545 35 H 2.760784 4.045451 5.002273 5.054811 4.096378 36 H 7.316618 8.353893 9.641773 10.052969 9.215741 37 H 8.362589 9.194759 10.564954 11.193140 10.528479 38 H 10.075351 10.680461 12.069466 12.882077 12.394456 39 H 8.152802 8.219685 9.519479 10.642617 10.599172 40 H 5.901701 6.164502 7.518501 8.516780 8.335202 41 H 2.150438 1.081449 2.148980 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735111 3.975683 4.905541 4.957447 4.026893 45 H 3.466034 4.490316 5.710145 6.129018 5.425073 46 H 3.341349 3.693091 4.797931 5.510383 5.281685 47 H 4.030026 4.760409 5.691281 6.022917 5.463813 48 H 2.684624 3.214287 3.975766 4.304625 3.919466 31 32 33 34 35 31 C 0.000000 32 H 6.478361 0.000000 33 H 3.043901 4.167445 0.000000 34 H 4.450261 4.861940 4.851614 0.000000 35 H 2.821432 7.141197 4.800964 3.538620 0.000000 36 H 7.849390 8.732333 8.573193 5.297252 5.226280 37 H 9.144981 8.351103 9.286519 5.692272 6.842753 38 H 11.039562 9.045858 10.877633 7.055896 8.965062 39 H 9.438863 7.172289 9.364299 4.994292 8.083593 40 H 7.124822 6.295238 7.463713 2.746002 5.624409 41 H 3.373394 5.179402 4.030209 3.191448 4.534351 42 H 3.394537 7.931512 4.656367 6.953835 6.063531 43 H 2.135925 8.004482 4.045222 6.574025 4.562386 44 H 2.793725 5.177805 2.739591 3.623329 2.602757 45 H 4.102854 4.600615 3.820591 2.524055 3.065586 46 H 4.280469 7.318529 6.165946 2.697507 3.063262 47 H 4.465693 8.553278 6.812674 3.957099 2.528875 48 H 3.114180 7.831492 5.680816 3.791725 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317135 0.000000 38 H 4.726817 2.461832 0.000000 39 H 6.313657 4.961179 4.304435 0.000000 40 H 4.768530 4.301878 4.961565 2.477192 0.000000 41 H 8.273629 8.881362 10.163115 7.390556 5.495503 42 H 11.117512 12.276684 13.954817 11.624515 9.541394 43 H 9.708798 11.156315 13.127265 11.552070 9.245107 44 H 6.014431 7.080920 9.019218 8.232716 6.046723 45 H 4.819586 5.503859 7.300442 6.585255 4.514187 46 H 5.847153 6.912975 8.486596 6.394283 4.059123 47 H 5.423645 7.010768 8.907461 7.566599 5.176810 48 H 6.739562 8.146677 9.955346 8.100011 5.714624 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464172 5.954514 4.501020 0.000000 45 H 4.570538 7.184635 6.069117 1.775148 0.000000 46 H 3.531454 6.473045 6.116023 4.770346 4.395223 47 H 4.927672 6.944874 6.045171 4.950742 4.850771 48 H 3.565334 5.207893 4.621225 4.449631 4.754613 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319810 0.0727031 0.0650475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2301823008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1715431236 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000051 -0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000184 -0.000000516 -0.000000378 2 9 0.000000006 -0.000000313 -0.000000279 3 9 0.000000559 0.000000399 0.000000272 4 8 0.000000160 0.000000170 0.000000145 5 7 -0.000000330 -0.000000005 0.000000084 6 7 -0.000000406 0.000000351 0.000000272 7 7 -0.000000479 0.000000358 0.000000353 8 7 0.000000125 -0.000000355 0.000000139 9 7 0.000000088 0.000000261 0.000000603 10 6 -0.000000510 0.000000413 0.000000413 11 6 -0.000000421 0.000000236 0.000000312 12 6 -0.000000287 -0.000000042 -0.000000060 13 6 0.000000154 0.000000004 -0.000000053 14 6 0.000000208 -0.000000268 -0.000000278 15 6 0.000000522 -0.000000258 -0.000000240 16 6 0.000000022 -0.000000276 -0.000000113 17 6 0.000000162 -0.000000488 -0.000000349 18 6 -0.000000093 -0.000000183 -0.000000234 19 6 -0.000000755 0.000000651 -0.000000226 20 6 -0.000000027 -0.000000118 -0.000000007 21 6 -0.000000237 -0.000000116 -0.000000310 22 6 -0.000000176 -0.000000048 -0.000000080 23 6 0.000000039 0.000000081 0.000000216 24 6 -0.000000080 0.000000260 0.000000308 25 6 -0.000000076 0.000000149 0.000000168 26 6 0.000000175 0.000000027 -0.000000109 27 6 0.000000312 0.000000172 0.000000184 28 6 0.000000428 0.000000220 0.000000149 29 6 0.000000319 0.000000097 0.000000045 30 6 0.000000194 -0.000000099 -0.000000082 31 6 0.000000139 -0.000000190 -0.000000146 32 1 -0.000000567 0.000000566 0.000000516 33 1 -0.000000351 0.000000108 0.000000156 34 1 0.000000055 0.000000078 0.000000067 35 1 0.000000079 -0.000000350 -0.000000352 36 1 -0.000000159 -0.000000501 -0.000000519 37 1 -0.000000325 -0.000000330 -0.000000248 38 1 -0.000000444 -0.000000063 -0.000000017 39 1 0.000000049 0.000000428 0.000000310 40 1 0.000000138 0.000000151 0.000000246 41 1 0.000000337 0.000000325 0.000000197 42 1 0.000000443 0.000000135 0.000000032 43 1 0.000000167 -0.000000211 -0.000000201 44 1 -0.000000317 -0.000000188 -0.000000141 45 1 -0.000000307 -0.000000121 -0.000000057 46 1 0.000000528 -0.000000058 -0.000000135 47 1 0.000000549 -0.000000348 -0.000000346 48 1 0.000000575 -0.000000191 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000755 RMS 0.000000290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000069 Search for a local minimum. Step number 30 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= 4.09D-11 DEPred=-3.55D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00218 0.00253 0.00290 0.00391 0.00681 Eigenvalues --- 0.00783 0.00924 0.01025 0.01541 0.01563 Eigenvalues --- 0.01750 0.01886 0.01936 0.02002 0.02029 Eigenvalues --- 0.02085 0.02100 0.02117 0.02136 0.02137 Eigenvalues --- 0.02149 0.02161 0.02175 0.02183 0.02192 Eigenvalues --- 0.02216 0.02219 0.02229 0.02313 0.02348 Eigenvalues --- 0.02431 0.02759 0.03453 0.04465 0.04740 Eigenvalues --- 0.04770 0.05136 0.05175 0.05328 0.05534 Eigenvalues --- 0.05593 0.05855 0.06197 0.07053 0.07261 Eigenvalues --- 0.07717 0.08102 0.08732 0.09728 0.12975 Eigenvalues --- 0.15031 0.15476 0.15755 0.15896 0.15994 Eigenvalues --- 0.16000 0.16006 0.16007 0.16011 0.16032 Eigenvalues --- 0.16053 0.16108 0.16260 0.17730 0.18389 Eigenvalues --- 0.19246 0.19343 0.20116 0.21821 0.22045 Eigenvalues --- 0.22444 0.22915 0.23131 0.23584 0.23976 Eigenvalues --- 0.24008 0.24466 0.24702 0.24969 0.25005 Eigenvalues --- 0.25035 0.25322 0.25577 0.25853 0.26418 Eigenvalues --- 0.27087 0.27879 0.28379 0.30046 0.30402 Eigenvalues --- 0.31783 0.31976 0.34056 0.34325 0.34446 Eigenvalues --- 0.34575 0.34925 0.35086 0.35376 0.35403 Eigenvalues --- 0.35416 0.35446 0.35514 0.35550 0.35793 Eigenvalues --- 0.35970 0.36008 0.36353 0.37146 0.37765 Eigenvalues --- 0.38733 0.40446 0.41638 0.42159 0.42729 Eigenvalues --- 0.42878 0.44571 0.44883 0.45072 0.45979 Eigenvalues --- 0.46101 0.46483 0.46676 0.47172 0.47316 Eigenvalues --- 0.47624 0.49309 0.51207 0.51751 0.52438 Eigenvalues --- 0.53337 0.55275 0.56644 0.60745 0.61936 Eigenvalues --- 0.62970 0.86083 1.32920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.14090627D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18139386D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 0.00000 0.00000 -0.00000 -0.00000 3.31651 R2 3.26913 -0.00000 0.00000 -0.00000 -0.00000 3.26913 R3 2.58101 -0.00000 0.00000 0.00000 0.00000 2.58101 R4 2.54678 0.00000 0.00000 0.00000 0.00000 2.54678 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00000 0.00000 0.00000 0.00000 1.84283 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55923 -0.00000 0.00000 -0.00000 -0.00000 2.55923 R9 2.73528 -0.00000 0.00000 0.00000 0.00000 2.73528 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57882 -0.00000 0.00000 0.00000 0.00000 2.57882 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.46453 0.00000 0.00000 0.00000 0.00000 2.46453 R14 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.04304 -0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R18 2.94968 -0.00000 0.00000 -0.00000 -0.00000 2.94968 R19 2.06194 0.00000 0.00000 0.00000 0.00000 2.06194 R20 2.06027 -0.00000 0.00000 0.00000 0.00000 2.06027 R21 2.97288 0.00000 0.00000 0.00000 0.00000 2.97288 R22 2.88789 0.00000 0.00000 0.00000 0.00000 2.88789 R23 2.91134 -0.00000 0.00000 -0.00000 -0.00000 2.91134 R24 2.84912 0.00000 0.00000 0.00000 0.00000 2.84912 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 R27 2.06599 0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 -0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78246 -0.00000 0.00000 -0.00000 -0.00000 2.78246 R32 2.70747 -0.00000 0.00000 -0.00000 -0.00000 2.70747 R33 2.65633 -0.00000 0.00000 -0.00000 -0.00000 2.65633 R34 2.65555 -0.00000 0.00000 -0.00000 -0.00000 2.65555 R35 2.62256 -0.00000 0.00000 -0.00000 -0.00000 2.62256 R36 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05030 R37 2.65600 -0.00000 0.00000 -0.00000 -0.00000 2.65600 R38 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R39 2.65394 -0.00000 0.00000 -0.00000 -0.00000 2.65394 R40 2.62461 -0.00000 0.00000 -0.00000 -0.00000 2.62461 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 R43 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R44 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62609 R48 2.63539 -0.00000 0.00000 -0.00000 -0.00000 2.63539 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55631 -0.00000 0.00000 -0.00000 -0.00000 1.55631 A2 1.86805 -0.00000 0.00000 0.00000 0.00000 1.86805 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10197 0.00000 0.00000 0.00000 0.00000 2.10197 A5 2.26482 -0.00000 0.00000 -0.00000 -0.00000 2.26482 A6 1.78299 0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78651 -0.00000 0.00000 -0.00000 -0.00000 1.78651 A8 1.96732 -0.00000 0.00000 -0.00000 -0.00000 1.96732 A9 2.01421 -0.00000 0.00000 0.00000 0.00000 2.01421 A10 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A11 2.14790 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A14 2.21194 -0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95501 0.00000 0.00000 0.00000 0.00000 1.95501 A16 1.90907 0.00000 0.00000 -0.00000 -0.00000 1.90907 A17 1.85699 -0.00000 0.00000 0.00000 0.00000 1.85699 A18 1.92397 -0.00000 0.00000 0.00000 0.00000 1.92397 A19 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A20 1.90124 0.00000 0.00000 0.00000 0.00000 1.90124 A21 1.91836 -0.00000 0.00000 -0.00000 -0.00000 1.91836 A22 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A23 1.86778 0.00000 0.00000 0.00000 0.00000 1.86778 A24 1.91640 -0.00000 0.00000 -0.00000 -0.00000 1.91640 A25 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A27 1.93803 0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A29 1.88476 -0.00000 0.00000 -0.00000 -0.00000 1.88476 A30 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A31 1.90622 -0.00000 0.00000 0.00000 0.00000 1.90622 A32 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A33 1.91514 -0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93021 -0.00000 0.00000 -0.00000 -0.00000 1.93021 A35 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A36 1.90211 0.00000 0.00000 0.00000 0.00000 1.90211 A37 1.89434 0.00000 0.00000 -0.00000 -0.00000 1.89434 A38 1.89425 0.00000 0.00000 0.00000 0.00000 1.89425 A39 1.98098 0.00000 0.00000 0.00000 0.00000 1.98098 A40 2.13902 -0.00000 0.00000 0.00000 0.00000 2.13902 A41 2.16315 -0.00000 0.00000 -0.00000 -0.00000 2.16315 A42 1.93167 0.00000 0.00000 0.00000 0.00000 1.93167 A43 2.11000 -0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24122 -0.00000 0.00000 0.00000 0.00000 2.24122 A45 1.98841 0.00000 0.00000 0.00000 0.00000 1.98841 A46 2.08392 0.00000 0.00000 -0.00000 -0.00000 2.08392 A47 2.21080 -0.00000 0.00000 -0.00000 -0.00000 2.21080 A48 2.11830 -0.00000 0.00000 0.00000 0.00000 2.11830 A49 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A50 2.07144 0.00000 0.00000 0.00000 0.00000 2.07144 A51 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A52 2.09641 -0.00000 0.00000 0.00000 0.00000 2.09641 A53 2.07621 0.00000 0.00000 -0.00000 -0.00000 2.07621 A54 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A55 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A56 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A57 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A58 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A59 2.08730 0.00000 0.00000 -0.00000 -0.00000 2.08730 A60 2.09484 -0.00000 0.00000 0.00000 0.00000 2.09484 A61 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A62 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A64 2.08068 -0.00000 0.00000 -0.00000 -0.00000 2.08068 A65 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13486 -0.00000 0.00000 -0.00000 -0.00000 2.13486 A68 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 A69 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13692 -0.00000 0.00000 0.00000 0.00000 2.13692 A75 2.06377 -0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07922 -0.00000 0.00000 -0.00000 -0.00000 2.07922 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07833 0.00000 0.00000 -0.00000 -0.00000 2.07833 A81 2.08230 -0.00000 0.00000 0.00000 0.00000 2.08230 A82 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 A83 2.15023 0.00000 0.00000 0.00000 0.00000 2.15023 A84 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 A85 3.14451 -0.00000 0.00000 -0.00000 -0.00000 3.14451 D1 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D2 3.13233 0.00000 0.00000 0.00000 0.00000 3.13233 D3 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D4 -3.11018 -0.00000 0.00000 -0.00000 -0.00000 -3.11018 D5 1.16544 -0.00000 0.00000 0.00000 0.00000 1.16545 D6 -0.95005 0.00000 0.00000 0.00000 0.00000 -0.95004 D7 -3.04873 0.00000 0.00000 0.00000 0.00000 -3.04872 D8 0.01090 -0.00000 0.00000 -0.00000 -0.00000 0.01089 D9 3.06182 -0.00000 0.00000 0.00000 0.00000 3.06182 D10 -0.01325 0.00000 0.00000 0.00000 0.00000 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0.02069 D103 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D104 3.12810 -0.00000 0.00000 -0.00000 -0.00000 3.12810 D105 -0.02575 0.00000 0.00000 0.00000 0.00000 -0.02575 D106 3.10602 -0.00000 0.00000 -0.00000 -0.00000 3.10602 D107 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13252 D108 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D109 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D110 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00229 D111 0.01289 0.00000 0.00000 0.00000 0.00000 0.01289 D112 -3.12686 0.00000 0.00000 0.00000 0.00000 -3.12686 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D115 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D116 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D117 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D119 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D120 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D121 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D122 0.00150 0.00000 0.00000 0.00000 0.00000 0.00150 D123 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 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=-2.233422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012843 7.924363 6.660126 2 9 0 -2.047337 10.794596 2.836738 3 9 0 2.376564 9.523799 -0.064617 4 8 0 1.081047 8.395013 4.428876 5 7 0 1.118295 11.148969 5.103252 6 7 0 2.119168 10.854308 5.976997 7 7 0 2.779820 12.463100 4.512585 8 7 0 -0.512589 7.355229 6.483319 9 7 0 3.788963 4.319994 12.032127 10 6 0 3.084716 11.670553 5.580848 11 6 0 1.538776 12.101055 4.236751 12 6 0 -0.117566 10.395737 5.122927 13 6 0 -0.068494 9.165839 4.163054 14 6 0 -1.364871 8.293869 4.347394 15 6 0 -1.341907 7.065309 3.418092 16 6 0 -1.496076 7.845194 5.780784 17 6 0 -2.218993 7.247917 8.040324 18 6 0 -0.892249 7.016372 7.771541 19 6 0 2.999878 4.781357 11.312378 20 6 0 0.106376 6.451579 8.694452 21 6 0 -0.134398 6.378046 10.077392 22 6 0 0.807481 5.830388 10.936995 23 6 0 2.025034 5.346966 10.427795 24 6 0 2.280089 5.425272 9.048965 25 6 0 1.329629 5.971724 8.196313 26 6 0 0.045855 9.656481 2.720277 27 6 0 1.172544 9.349259 1.951803 28 6 0 1.280204 9.835469 0.654517 29 6 0 0.300908 10.631976 0.073374 30 6 0 -0.828011 10.946909 0.829180 31 6 0 -0.932498 10.457544 2.123320 32 1 0 4.041269 11.700772 6.083774 33 1 0 0.914569 12.485591 3.442675 34 1 0 0.968409 8.011563 5.318403 35 1 0 -2.228174 8.916166 4.099644 36 1 0 -2.765656 7.040909 8.948202 37 1 0 -1.058008 6.769531 10.490729 38 1 0 0.614157 5.780886 12.003032 39 1 0 3.220607 5.055711 8.655093 40 1 0 1.525111 6.026234 7.131986 41 1 0 1.961840 8.743128 2.375063 42 1 0 0.426984 10.992429 -0.940759 43 1 0 -1.626483 11.563836 0.433150 44 1 0 -0.946146 11.052346 4.852959 45 1 0 -0.255042 10.056691 6.149954 46 1 0 -0.444974 6.473762 3.611349 47 1 0 -2.223085 6.440155 3.585301 48 1 0 -1.332254 7.379116 2.371523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877370 0.000000 3 F 8.765049 5.440927 0.000000 4 O 4.686142 4.252021 4.810821 0.000000 5 N 5.467014 3.909461 5.561591 2.835568 0.000000 6 N 5.948847 5.217715 6.191737 3.085856 1.360883 7 N 7.665965 5.375296 5.454621 4.409328 2.199203 8 N 2.570300 5.242351 7.478327 2.800279 4.353945 9 N 9.386928 12.670360 13.244081 9.041461 10.088443 10 C 7.237334 5.885184 6.081226 4.008852 2.089727 11 C 6.635868 4.065350 5.083887 3.739141 1.354287 12 C 4.105277 3.018238 5.821647 2.433368 1.447445 13 C 4.055345 2.885789 4.896902 1.409355 2.495045 14 C 2.863752 3.000246 5.914128 2.449364 3.858630 15 C 3.747104 3.839686 5.656895 2.942873 5.056544 16 C 1.755019 4.203601 7.209978 2.961676 4.267191 17 C 1.729948 6.299659 9.591082 5.024804 5.914566 18 C 2.560588 6.321510 8.853118 4.119218 5.314171 19 C 8.226466 11.552917 12.341609 8.007685 9.090660 20 C 4.004634 7.603491 9.555814 4.787699 5.998848 21 C 4.728027 8.694384 10.911509 6.119738 7.005213 22 C 6.105015 9.920056 11.710627 7.000554 7.900410 23 C 6.798419 10.192399 11.298682 6.794757 7.926927 24 C 6.321956 9.281595 9.993228 5.621591 7.048342 25 C 5.002972 7.961723 9.052971 4.486392 6.034531 26 C 5.279989 2.385439 3.633930 2.362675 3.009355 27 C 6.458800 3.638645 2.355012 2.656095 3.629536 28 C 7.625610 4.093231 1.347701 4.044794 4.641416 29 C 7.854771 3.629997 2.357000 4.958126 5.122018 30 C 6.921648 2.353773 3.618482 4.807752 4.700705 31 C 5.597093 1.365809 4.075395 3.691068 3.682908 32 H 8.022090 6.959562 6.731505 4.735994 3.132042 33 H 6.825054 3.464030 4.817753 4.211074 2.141396 34 H 4.202165 4.795691 5.765993 0.975183 3.148345 35 H 2.855775 2.270711 6.238101 3.366146 4.146263 36 H 2.465134 7.208061 10.669493 6.087285 6.837023 37 H 4.452924 8.704223 11.436679 6.630522 7.276035 38 H 6.804135 10.781548 12.757101 8.026175 8.756566 39 H 7.145975 9.723132 9.834102 5.795651 7.359558 40 H 4.941515 7.344985 8.046678 3.621479 5.524824 41 H 6.616616 4.527158 2.594896 2.261664 3.733986 42 H 8.889258 4.520054 2.593330 6.000612 6.085432 43 H 7.344589 2.558531 4.520389 5.773906 5.432842 44 H 4.161895 2.311753 6.128573 3.369092 2.081802 45 H 3.523147 3.838519 6.769802 2.740150 2.043211 46 H 4.241844 4.673029 5.547660 2.586174 5.150452 47 H 3.504446 4.421809 6.632310 3.930697 5.970086 48 H 4.638296 3.520408 4.928466 3.329981 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407500 6.388591 0.000000 9 N 9.063668 11.129783 7.648874 0.000000 10 C 1.324943 1.364653 5.690086 9.805391 0.000000 11 C 2.218037 1.321874 5.637200 11.241714 2.093288 12 C 2.437765 3.611281 3.354311 9.995632 3.476989 13 C 3.305629 4.371156 2.976434 10.014215 4.269247 14 C 4.620603 5.881176 2.483869 10.070194 5.720334 15 C 5.734418 6.879150 3.188642 10.395392 6.743944 16 C 4.707787 6.420022 1.304174 8.912798 5.971349 17 C 6.006914 8.039354 2.312487 7.784777 7.330625 18 C 5.197959 7.332921 1.385093 6.880173 6.502060 19 C 8.131585 10.261325 6.502465 1.163422 8.962068 20 C 5.551569 7.795749 2.467551 5.407881 6.767771 21 C 6.475239 8.745720 3.743698 4.842451 7.654556 22 C 7.180660 9.442247 4.889065 3.517078 8.245098 23 C 7.081615 9.284329 5.102111 2.596151 8.037635 24 C 6.239977 8.388057 4.255153 3.521022 7.188797 25 C 5.421104 7.603346 2.870924 4.846649 6.511348 26 C 4.042232 4.308601 4.446133 11.366596 4.634007 27 C 4.400392 4.340156 5.229767 11.565123 4.713255 28 C 5.483674 4.902855 6.583360 12.890475 5.558105 29 C 6.181283 5.404130 7.244739 13.964935 6.257834 30 C 5.932491 5.374268 6.705888 13.810810 6.197696 31 C 4.931623 4.848933 5.367520 12.575618 5.437269 32 H 2.102944 2.154305 6.307218 9.482745 1.081130 33 H 3.245756 2.150437 6.132122 12.194991 3.153666 34 H 3.136749 4.873063 1.995283 8.164392 4.235073 35 H 5.116662 6.150713 3.325908 10.966085 6.165015 36 H 6.872523 8.934605 3.354215 7.738023 8.185324 37 H 6.866850 9.104057 4.086546 5.645287 8.080168 38 H 8.019836 10.268830 5.849388 3.494916 9.057389 39 H 6.481442 8.498475 4.892969 3.502666 7.295587 40 H 4.999720 7.061785 2.517780 5.661066 6.057783 41 H 4.178009 4.367641 4.992677 10.777819 4.484164 42 H 7.123055 6.118634 8.320394 14.970640 7.074938 43 H 6.728117 6.071736 7.453702 14.708384 6.978938 44 H 3.270907 3.998613 4.063831 10.921826 4.142445 45 H 2.510573 4.205017 2.734110 9.157708 3.752654 46 H 5.600027 6.861757 3.004957 9.668218 6.583637 47 H 6.637780 7.884465 3.487358 10.582470 7.714404 48 H 6.081835 6.880422 4.192766 11.353958 6.944482 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347274 1.560902 0.000000 14 C 4.789370 2.564190 1.573183 0.000000 15 C 5.858948 3.936652 2.566861 1.540614 0.000000 16 C 5.450387 2.972934 2.529653 1.507690 2.492851 17 C 7.220868 4.778700 4.830765 3.932082 4.708254 18 C 6.652715 4.362958 4.280182 3.685126 4.376883 19 C 10.284808 8.919026 8.930365 8.938667 9.294476 20 C 7.337536 5.325629 5.285012 4.945251 5.505830 21 C 8.346581 6.378781 6.538771 6.165818 6.802697 22 C 9.205939 7.449934 7.601240 7.362791 7.916995 23 C 9.175139 7.630363 7.629785 7.559561 7.963977 24 C 8.262749 6.772595 6.586335 6.604495 6.893135 25 C 7.300039 5.577810 5.331444 5.240884 5.582511 26 C 3.241056 2.519113 1.528205 2.548405 3.021093 27 C 3.595483 3.579878 2.542331 3.645706 3.699850 28 C 4.246427 4.715331 3.818013 4.796904 4.710265 29 C 4.585217 5.072368 4.360218 5.148671 5.158206 30 C 4.306422 4.386888 3.855359 4.438994 4.693972 31 C 3.643475 3.108951 2.564277 3.132880 3.653944 32 H 3.135951 4.463434 5.196653 6.621808 7.587618 33 H 1.080769 2.873333 3.536399 4.856428 5.871265 34 H 4.268400 2.627135 1.934516 2.542980 3.137537 35 H 4.934797 2.773248 2.174988 1.092669 2.162326 36 H 8.144383 5.735851 5.889622 4.969864 5.710497 37 H 8.618623 6.545770 6.838194 6.337061 7.084510 38 H 10.055574 8.316737 8.566748 8.297013 8.898153 39 H 8.484525 7.220490 6.920243 7.075913 7.230574 40 H 6.729488 5.082053 4.605568 4.609568 4.805463 41 H 3.862711 3.821754 2.738220 3.893446 3.849380 42 H 5.410337 6.117260 5.443422 6.201414 6.127873 43 H 4.977434 5.063131 4.699990 5.107096 5.406257 44 H 2.766648 1.091129 2.192065 2.835510 4.255812 45 H 3.325290 1.090246 2.185450 2.754720 4.194367 46 H 5.999402 4.215917 2.773697 2.168125 1.091680 47 H 6.828014 4.737524 3.522132 2.180270 1.093276 48 H 5.832546 4.259777 2.828259 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758817 6.635274 5.716770 0.000000 20 C 3.605479 2.543497 1.472415 4.244471 0.000000 21 C 4.739993 3.041687 2.509730 3.728041 1.405667 22 C 5.996027 4.422628 3.783615 2.459264 2.430314 23 C 6.343033 5.227370 4.284056 1.432732 2.811743 24 C 5.549455 4.957936 3.771888 2.460846 2.429818 25 C 4.162845 3.774350 2.491678 3.730491 1.405259 26 C 3.876211 6.263674 5.776286 10.311027 6.779810 27 C 4.903554 7.279303 6.601142 10.574745 7.415967 28 C 6.160157 8.572628 7.957316 11.920206 8.801655 29 C 6.600745 9.015212 8.588247 12.954899 9.583139 30 C 5.880929 8.223015 7.978071 12.750067 9.107336 31 C 4.529794 6.853299 6.614052 11.494410 7.765744 32 H 6.754219 7.927602 7.009405 8.735050 7.060669 33 H 5.728111 7.641389 7.205278 11.208745 8.040127 34 H 2.512998 4.260462 3.235790 7.105549 3.817637 35 H 2.123483 4.279264 4.344738 9.821034 5.712843 36 H 3.505887 1.079785 2.212417 6.628444 2.942832 37 H 4.851035 2.753402 2.735396 4.592862 2.164138 38 H 6.887004 5.087433 4.658455 2.677260 3.413850 39 H 6.187889 5.896861 4.641168 2.680514 3.412981 40 H 3.776498 4.041770 2.689430 4.604382 2.152912 41 H 4.935828 7.197930 6.344248 9.831010 6.973422 42 H 7.666968 10.083771 9.667139 13.976286 10.656426 43 H 6.514790 8.766260 8.664324 13.629484 9.868489 44 H 3.383653 5.123780 4.980975 9.829573 6.085386 45 H 2.562649 3.914053 3.504157 8.066862 4.427405 46 H 2.773462 4.833454 4.219203 8.604481 5.112966 47 H 2.706071 4.527663 4.430322 9.473050 5.615153 48 H 3.444870 5.739236 5.430045 10.269110 6.550528 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056535 9.095796 9.049580 7.933928 6.724023 27 C 8.749936 9.656572 9.412094 8.184988 7.101149 28 C 10.136342 11.045066 10.780463 9.535007 8.474058 29 C 10.879604 11.888235 11.752360 10.563530 9.421166 30 C 10.338521 11.446464 11.473126 10.378517 9.147815 31 C 8.974771 10.105393 10.189666 9.143797 7.881690 32 H 7.855990 8.274814 7.956542 7.160727 6.681153 33 H 9.078651 10.023374 10.049129 9.118292 8.074641 34 H 5.150974 6.029261 5.858533 4.725092 3.545954 35 H 6.823447 8.092379 8.418697 7.550269 6.173362 36 H 2.939043 4.264735 5.292385 5.299054 4.298820 37 H 1.084972 2.135695 3.395998 3.876675 3.406120 38 H 2.150587 1.084555 2.158757 3.410029 3.878070 39 H 3.876540 3.410334 2.157938 1.084567 2.150665 40 H 3.398994 3.877041 3.402012 2.146149 1.083503 41 H 8.325484 9.117197 8.739816 7.459921 6.478219 42 H 11.958567 12.956562 12.793320 11.585414 10.464624 43 H 11.051250 12.211772 12.323797 11.277213 10.013841 44 H 7.057104 8.207286 8.512230 7.725220 6.493835 45 H 5.382541 6.473511 6.758711 6.023387 4.835878 46 H 6.474205 7.459736 7.337202 6.171950 4.941979 47 H 6.820096 7.975184 8.127810 7.152635 5.839747 48 H 7.862405 8.963501 8.961280 7.839309 6.557024 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435900 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608526 5.552691 6.370216 7.159436 7.203398 33 H 3.046373 3.482217 3.864022 3.894182 3.497783 34 H 3.210470 3.628374 5.017538 5.901056 5.656545 35 H 2.760783 4.045450 5.002273 5.054810 4.096377 36 H 7.316615 8.353891 9.641772 10.052967 9.215738 37 H 8.362590 9.194760 10.564955 11.193142 10.528481 38 H 10.075353 10.680462 12.069467 12.882078 12.394459 39 H 8.152802 8.219684 9.519478 10.642616 10.599171 40 H 5.901700 6.164502 7.518500 8.516780 8.335201 41 H 2.150438 1.081448 2.148980 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735112 3.975683 4.905542 4.957447 4.026893 45 H 3.466034 4.490316 5.710144 6.129018 5.425073 46 H 3.341351 3.693093 4.797934 5.510386 5.281688 47 H 4.030026 4.760409 5.691282 6.022918 5.463814 48 H 2.684624 3.214287 3.975766 4.304626 3.919468 31 32 33 34 35 31 C 0.000000 32 H 6.478361 0.000000 33 H 3.043900 4.167445 0.000000 34 H 4.450261 4.861946 4.851617 0.000000 35 H 2.821431 7.141198 4.800962 3.538619 0.000000 36 H 7.849387 8.732324 8.573182 5.297249 5.226280 37 H 9.144983 8.351108 9.286521 5.692272 6.842756 38 H 11.039564 9.045870 10.877639 7.055896 8.965064 39 H 9.438863 7.172308 9.364307 4.994292 8.083592 40 H 7.124821 6.295250 7.463717 2.746002 5.624407 41 H 3.373394 5.179403 4.030211 3.191449 4.534350 42 H 3.394537 7.931511 4.656368 6.953835 6.063530 43 H 2.135925 8.004480 4.045221 6.574025 4.562386 44 H 2.793725 5.177805 2.739590 3.623330 2.602757 45 H 4.102854 4.600616 3.820590 2.524056 3.065587 46 H 4.280471 7.318531 6.165947 2.697502 3.063262 47 H 4.465693 8.553279 6.812673 3.957095 2.528874 48 H 3.114182 7.831492 5.680816 3.791720 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317131 0.000000 38 H 4.726815 2.461832 0.000000 39 H 6.313658 4.961178 4.304434 0.000000 40 H 4.768531 4.301878 4.961564 2.477192 0.000000 41 H 8.273628 8.881362 10.163115 7.390556 5.495503 42 H 11.117510 12.276685 13.954818 11.624515 9.541394 43 H 9.708795 11.156317 13.127267 11.552070 9.245106 44 H 6.014421 7.080923 9.019223 8.232721 6.046725 45 H 4.819576 5.503862 7.300447 6.585261 4.514190 46 H 5.847155 6.912971 8.486588 6.394272 4.059113 47 H 5.423652 7.010766 8.907456 7.566589 5.176802 48 H 6.739565 8.146675 9.955341 8.100001 5.714616 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464172 5.954515 4.501021 0.000000 45 H 4.570538 7.184635 6.069118 1.775149 0.000000 46 H 3.531456 6.473049 6.116026 4.770346 4.395222 47 H 4.927673 6.944875 6.045172 4.950741 4.850770 48 H 3.565333 5.207895 4.621227 4.449632 4.754612 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319811 0.0727030 0.0650475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2302166454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1715774674 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000012 0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000091 -0.000000533 -0.000000431 2 9 -0.000000005 -0.000000323 -0.000000270 3 9 0.000000559 0.000000401 0.000000269 4 8 0.000000151 0.000000132 0.000000084 5 7 -0.000000350 0.000000002 0.000000237 6 7 -0.000000504 0.000000336 0.000000169 7 7 -0.000000405 0.000000365 0.000000460 8 7 0.000000076 -0.000000231 0.000000060 9 7 -0.000000038 0.000000333 0.000000499 10 6 -0.000000471 0.000000457 0.000000356 11 6 -0.000000419 0.000000191 0.000000235 12 6 -0.000000200 -0.000000006 -0.000000023 13 6 0.000000064 -0.000000022 -0.000000093 14 6 0.000000203 -0.000000228 -0.000000264 15 6 0.000000507 -0.000000223 -0.000000224 16 6 0.000000016 -0.000000264 -0.000000253 17 6 0.000000010 -0.000000468 -0.000000379 18 6 -0.000000056 -0.000000232 -0.000000156 19 6 -0.000000335 0.000000407 0.000000153 20 6 -0.000000023 -0.000000119 -0.000000087 21 6 -0.000000312 -0.000000091 -0.000000288 22 6 -0.000000384 0.000000030 0.000000060 23 6 0.000000002 0.000000113 0.000000152 24 6 -0.000000033 0.000000275 0.000000047 25 6 -0.000000070 0.000000146 0.000000143 26 6 0.000000175 -0.000000022 -0.000000009 27 6 0.000000311 0.000000179 0.000000148 28 6 0.000000423 0.000000217 0.000000172 29 6 0.000000327 0.000000095 0.000000038 30 6 0.000000199 -0.000000096 -0.000000094 31 6 0.000000138 -0.000000148 -0.000000149 32 1 -0.000000593 0.000000559 0.000000511 33 1 -0.000000363 0.000000135 0.000000110 34 1 0.000000099 0.000000081 0.000000083 35 1 0.000000099 -0.000000379 -0.000000327 36 1 -0.000000194 -0.000000524 -0.000000469 37 1 -0.000000334 -0.000000310 -0.000000198 38 1 -0.000000416 -0.000000067 0.000000047 39 1 0.000000109 0.000000390 0.000000328 40 1 0.000000162 0.000000143 0.000000198 41 1 0.000000347 0.000000311 0.000000199 42 1 0.000000442 0.000000126 0.000000045 43 1 0.000000181 -0.000000221 -0.000000199 44 1 -0.000000336 -0.000000188 -0.000000113 45 1 -0.000000324 -0.000000090 -0.000000053 46 1 0.000000529 -0.000000078 -0.000000141 47 1 0.000000558 -0.000000361 -0.000000361 48 1 0.000000565 -0.000000201 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000593 RMS 0.000000277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000034 Search for a local minimum. Step number 31 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 27 28 29 31 DE= -4.96D-11 DEPred=-2.23D-12 R= 2.22D+01 Trust test= 2.22D+01 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00206 0.00240 0.00290 0.00395 0.00687 Eigenvalues --- 0.00773 0.00941 0.01013 0.01544 0.01581 Eigenvalues --- 0.01749 0.01915 0.01967 0.02008 0.02031 Eigenvalues --- 0.02084 0.02099 0.02122 0.02133 0.02138 Eigenvalues --- 0.02153 0.02161 0.02177 0.02186 0.02198 Eigenvalues --- 0.02217 0.02218 0.02229 0.02352 0.02367 Eigenvalues --- 0.02432 0.02777 0.03464 0.04480 0.04757 Eigenvalues --- 0.04891 0.05176 0.05253 0.05445 0.05543 Eigenvalues --- 0.05602 0.05838 0.06212 0.07039 0.07317 Eigenvalues --- 0.07729 0.08063 0.08700 0.09810 0.13046 Eigenvalues --- 0.15401 0.15574 0.15760 0.15920 0.15967 Eigenvalues --- 0.16001 0.16004 0.16009 0.16011 0.16018 Eigenvalues --- 0.16059 0.16119 0.16187 0.17830 0.18597 Eigenvalues --- 0.19307 0.19524 0.20877 0.21999 0.22102 Eigenvalues --- 0.22511 0.22997 0.23174 0.23621 0.23912 Eigenvalues --- 0.24001 0.24327 0.24729 0.25009 0.25042 Eigenvalues --- 0.25166 0.25278 0.25531 0.25839 0.26411 Eigenvalues --- 0.27529 0.28226 0.28408 0.30260 0.30547 Eigenvalues --- 0.32041 0.32405 0.34230 0.34337 0.34448 Eigenvalues --- 0.34571 0.34972 0.35057 0.35386 0.35405 Eigenvalues --- 0.35450 0.35475 0.35516 0.35548 0.35791 Eigenvalues --- 0.36013 0.36038 0.36280 0.37145 0.37759 Eigenvalues --- 0.39136 0.40334 0.41664 0.42338 0.42759 Eigenvalues --- 0.44371 0.44869 0.44976 0.45229 0.46022 Eigenvalues --- 0.46086 0.46483 0.46957 0.47182 0.47248 Eigenvalues --- 0.47744 0.49240 0.51052 0.51896 0.52580 Eigenvalues --- 0.53540 0.54970 0.55619 0.58954 0.60168 Eigenvalues --- 0.61953 0.77871 1.33355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-6.35254561D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06149207D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 -0.00000 0.00000 0.00000 0.00000 3.31651 R2 3.26913 -0.00000 0.00000 0.00000 0.00000 3.26913 R3 2.58101 -0.00000 0.00000 -0.00000 -0.00000 2.58101 R4 2.54678 0.00000 0.00000 -0.00000 -0.00000 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84283 0.00000 0.00000 0.00000 0.00000 1.84283 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55923 0.00000 0.00000 0.00000 0.00000 2.55923 R9 2.73528 -0.00000 0.00000 -0.00000 -0.00000 2.73528 R10 2.50378 0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.46453 0.00000 0.00000 0.00000 0.00000 2.46453 R14 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R18 2.94968 0.00000 0.00000 0.00000 0.00000 2.94968 R19 2.06194 0.00000 0.00000 0.00000 0.00000 2.06194 R20 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R21 2.97288 -0.00000 0.00000 -0.00000 -0.00000 2.97288 R22 2.88789 -0.00000 0.00000 -0.00000 -0.00000 2.88789 R23 2.91134 -0.00000 0.00000 -0.00000 -0.00000 2.91134 R24 2.84912 0.00000 0.00000 0.00000 0.00000 2.84912 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 R27 2.06599 -0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78246 -0.00000 0.00000 -0.00000 -0.00000 2.78246 R32 2.70747 -0.00000 0.00000 0.00000 0.00000 2.70747 R33 2.65633 -0.00000 0.00000 -0.00000 -0.00000 2.65633 R34 2.65555 -0.00000 0.00000 -0.00000 -0.00000 2.65555 R35 2.62256 0.00000 0.00000 0.00000 0.00000 2.62256 R36 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05030 R37 2.65600 0.00000 0.00000 0.00000 0.00000 2.65600 R38 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R39 2.65394 0.00000 0.00000 0.00000 0.00000 2.65394 R40 2.62461 -0.00000 0.00000 -0.00000 -0.00000 2.62461 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 R43 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R44 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62609 R48 2.63539 -0.00000 0.00000 -0.00000 -0.00000 2.63539 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 -0.00000 0.00000 -0.00000 -0.00000 1.55631 A2 1.86805 0.00000 0.00000 0.00000 0.00000 1.86805 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10197 0.00000 0.00000 -0.00000 -0.00000 2.10197 A5 2.26482 0.00000 0.00000 0.00000 0.00000 2.26482 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78651 -0.00000 0.00000 -0.00000 -0.00000 1.78651 A8 1.96732 -0.00000 0.00000 -0.00000 -0.00000 1.96732 A9 2.01421 -0.00000 0.00000 -0.00000 -0.00000 2.01421 A10 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A11 2.14790 0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92894 -0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A14 2.21194 -0.00000 0.00000 -0.00000 -0.00000 2.21194 A15 1.95501 -0.00000 0.00000 -0.00000 -0.00000 1.95501 A16 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A17 1.85699 -0.00000 0.00000 -0.00000 -0.00000 1.85699 A18 1.92397 -0.00000 0.00000 0.00000 0.00000 1.92397 A19 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A20 1.90124 -0.00000 0.00000 -0.00000 -0.00000 1.90124 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.502201D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012844 7.924357 6.660124 2 9 0 -2.047337 10.794596 2.836739 3 9 0 2.376563 9.523802 -0.064618 4 8 0 1.081047 8.395012 4.428874 5 7 0 1.118295 11.148966 5.103254 6 7 0 2.119166 10.854303 5.977001 7 7 0 2.779824 12.463095 4.512591 8 7 0 -0.512589 7.355228 6.483317 9 7 0 3.788965 4.320002 12.032129 10 6 0 3.084716 11.670547 5.580854 11 6 0 1.538779 12.101051 4.236755 12 6 0 -0.117567 10.395736 5.122927 13 6 0 -0.068495 9.165838 4.163053 14 6 0 -1.364871 8.293868 4.347393 15 6 0 -1.341907 7.065309 3.418089 16 6 0 -1.496077 7.845192 5.780782 17 6 0 -2.218994 7.247912 8.040321 18 6 0 -0.892249 7.016370 7.771539 19 6 0 2.999879 4.781364 11.312379 20 6 0 0.106376 6.451580 8.694451 21 6 0 -0.134395 6.378053 10.077391 22 6 0 0.807484 5.830397 10.936995 23 6 0 2.025035 5.346971 10.427795 24 6 0 2.280088 5.425270 9.048964 25 6 0 1.329627 5.971720 8.196312 26 6 0 0.045854 9.656481 2.720277 27 6 0 1.172543 9.349260 1.951803 28 6 0 1.280203 9.835471 0.654517 29 6 0 0.300907 10.631979 0.073375 30 6 0 -0.828012 10.946911 0.829181 31 6 0 -0.932499 10.457545 2.123321 32 1 0 4.041268 11.700764 6.083781 33 1 0 0.914574 12.485589 3.442677 34 1 0 0.968409 8.011561 5.318402 35 1 0 -2.228175 8.916165 4.099643 36 1 0 -2.765656 7.040902 8.948199 37 1 0 -1.058004 6.769542 10.490728 38 1 0 0.614162 5.780900 12.003033 39 1 0 3.220605 5.055706 8.655093 40 1 0 1.525108 6.026226 7.131984 41 1 0 1.961839 8.743129 2.375062 42 1 0 0.426983 10.992433 -0.940758 43 1 0 -1.626484 11.563839 0.433152 44 1 0 -0.946146 11.052346 4.852959 45 1 0 -0.255044 10.056689 6.149954 46 1 0 -0.444975 6.473762 3.611345 47 1 0 -2.223086 6.440155 3.585298 48 1 0 -1.332256 7.379117 2.371520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877371 0.000000 3 F 8.765049 5.440927 0.000000 4 O 4.686143 4.252021 4.810821 0.000000 5 N 5.467016 3.909463 5.561591 2.835567 0.000000 6 N 5.948846 5.217716 6.191740 3.085855 1.360883 7 N 7.665966 5.375300 5.454622 4.409326 2.199203 8 N 2.570301 5.242351 7.478326 2.800279 4.353942 9 N 9.386928 12.670358 13.244081 9.041461 10.088435 10 C 7.237334 5.885187 6.081229 4.008850 2.089727 11 C 6.635870 4.065354 5.083886 3.739138 1.354287 12 C 4.105279 3.018238 5.821647 2.433368 1.447445 13 C 4.055345 2.885789 4.896902 1.409355 2.495045 14 C 2.863752 3.000246 5.914128 2.449364 3.858630 15 C 3.747103 3.839685 5.656895 2.942873 5.056544 16 C 1.755019 4.203601 7.209977 2.961676 4.267190 17 C 1.729948 6.299659 9.591082 5.024804 5.914566 18 C 2.560588 6.321509 8.853118 4.119218 5.314168 19 C 8.226465 11.552915 12.341609 8.007685 9.090652 20 C 4.004634 7.603490 9.555814 4.787699 5.998843 21 C 4.728027 8.694380 10.911507 6.119736 7.005204 22 C 6.105015 9.920052 11.710625 7.000552 7.900400 23 C 6.798418 10.192398 11.298682 6.794757 7.926920 24 C 6.321956 9.281595 9.993230 5.621592 7.048339 25 C 5.002971 7.961724 9.052973 4.486393 6.034530 26 C 5.279989 2.385439 3.633930 2.362675 3.009356 27 C 6.458800 3.638645 2.355012 2.656095 3.629536 28 C 7.625610 4.093231 1.347701 4.044794 4.641416 29 C 7.854771 3.629997 2.357000 4.958126 5.122020 30 C 6.921649 2.353773 3.618482 4.807752 4.700706 31 C 5.597094 1.365809 4.075395 3.691068 3.682909 32 H 8.022089 6.959564 6.731509 4.735993 3.132042 33 H 6.825058 3.464035 4.817749 4.211071 2.141396 34 H 4.202166 4.795691 5.765993 0.975183 3.148343 35 H 2.855775 2.270712 6.238101 3.366146 4.146263 36 H 2.465134 7.208061 10.669493 6.087285 6.837022 37 H 4.452924 8.704217 11.436675 6.630518 7.276023 38 H 6.804135 10.781543 12.757098 8.026172 8.756553 39 H 7.145974 9.723133 9.834106 5.795653 7.359558 40 H 4.941515 7.344988 8.046682 3.621484 5.524827 41 H 6.616616 4.527158 2.594896 2.261664 3.733986 42 H 8.889258 4.520054 2.593330 6.000612 6.085433 43 H 7.344590 2.558532 4.520389 5.773905 5.432843 44 H 4.161899 2.311752 6.128572 3.369092 2.081802 45 H 3.523148 3.838517 6.769803 2.740151 2.043211 46 H 4.241843 4.673028 5.547659 2.586174 5.150451 47 H 3.504444 4.421808 6.632310 3.930697 5.970086 48 H 4.638295 3.520407 4.928466 3.329981 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407496 6.388587 0.000000 9 N 9.063658 11.129770 7.648874 0.000000 10 C 1.324943 1.364653 5.690081 9.805377 0.000000 11 C 2.218036 1.321875 5.637197 11.241704 2.093288 12 C 2.437765 3.611282 3.354310 9.995629 3.476989 13 C 3.305629 4.371155 2.976433 10.014214 4.269247 14 C 4.620602 5.881176 2.483869 10.070194 5.720333 15 C 5.734417 6.879149 3.188644 10.395395 6.743943 16 C 4.707785 6.420021 1.304174 8.912798 5.971347 17 C 6.006911 8.039353 2.312487 7.784777 7.330622 18 C 5.197953 7.332917 1.385093 6.880173 6.502055 19 C 8.131575 10.261313 6.502465 1.163422 8.962055 20 C 5.551561 7.795742 2.467551 5.407881 6.767763 21 C 6.475226 8.745708 3.743697 4.842451 7.654542 22 C 7.180647 9.442233 4.889064 3.517078 8.245083 23 C 7.081606 9.284318 5.102111 2.596151 8.037623 24 C 6.239972 8.388051 4.255153 3.521022 7.188790 25 C 5.421101 7.603342 2.870924 4.846649 6.511343 26 C 4.042233 4.308603 4.446133 11.366595 4.634009 27 C 4.400394 4.340156 5.229766 11.565123 4.713257 28 C 5.483677 4.902856 6.583359 12.890474 5.558108 29 C 6.181286 5.404133 7.244739 13.964935 6.257838 30 C 5.932494 5.374272 6.705888 13.810808 6.197700 31 C 4.931625 4.848936 5.367519 12.575616 5.437271 32 H 2.102944 2.154305 6.307212 9.482728 1.081130 33 H 3.245756 2.150437 6.132120 12.194983 3.153666 34 H 3.136746 4.873059 1.995283 8.164391 4.235070 35 H 5.116662 6.150714 3.325908 10.966085 6.165015 36 H 6.872520 8.934604 3.354215 7.738022 8.185321 37 H 6.866835 9.104042 4.086545 5.645287 8.080151 38 H 8.019820 10.268814 5.849387 3.494917 9.057371 39 H 6.481441 8.498472 4.892969 3.502666 7.295583 40 H 4.999722 7.061786 2.517782 5.661066 6.057784 41 H 4.178010 4.367640 4.992677 10.777819 4.484165 42 H 7.123058 6.118637 8.320394 14.970640 7.074942 43 H 6.728120 6.071740 7.453702 14.708383 6.978942 44 H 3.270906 3.998614 4.063831 10.921822 4.142445 45 H 2.510573 4.205017 2.734109 9.157705 3.752654 46 H 5.600026 6.861755 3.004959 9.668222 6.583636 47 H 6.637778 7.884465 3.487359 10.582474 7.714403 48 H 6.081835 6.880422 4.192768 11.353962 6.944482 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347273 1.560902 0.000000 14 C 4.789370 2.564190 1.573182 0.000000 15 C 5.858948 3.936652 2.566860 1.540614 0.000000 16 C 5.450386 2.972935 2.529653 1.507690 2.492851 17 C 7.220868 4.778701 4.830765 3.932082 4.708254 18 C 6.652712 4.362957 4.280182 3.685126 4.376884 19 C 10.284799 8.919022 8.930364 8.938667 9.294479 20 C 7.337531 5.325627 5.285011 4.945251 5.505832 21 C 8.346571 6.378775 6.538767 6.165817 6.802699 22 C 9.205928 7.449928 7.601237 7.362790 7.916997 23 C 9.175131 7.630360 7.629784 7.559561 7.963979 24 C 8.262745 6.772595 6.586336 6.604495 6.893137 25 C 7.300037 5.577811 5.331446 5.240885 5.582513 26 C 3.241057 2.519113 1.528205 2.548405 3.021092 27 C 3.595482 3.579878 2.542331 3.645706 3.699849 28 C 4.246427 4.715331 3.818013 4.796904 4.710265 29 C 4.585219 5.072367 4.360217 5.148671 5.158206 30 C 4.306425 4.386888 3.855358 4.438994 4.693971 31 C 3.643478 3.108950 2.564277 3.132880 3.653944 32 H 3.135951 4.463434 5.196653 6.621807 7.587617 33 H 1.080769 2.873333 3.536398 4.856429 5.871265 34 H 4.268396 2.627135 1.934517 2.542981 3.137538 35 H 4.934799 2.773249 2.174988 1.092669 2.162326 36 H 8.144383 5.735851 5.889623 4.969863 5.710497 37 H 8.618611 6.545761 6.838189 6.337058 7.084512 38 H 10.055561 8.316729 8.566744 8.297012 8.898156 39 H 8.484523 7.220492 6.920245 7.075915 7.230576 40 H 6.729491 5.082058 4.605572 4.609570 4.805465 41 H 3.862709 3.821754 2.738220 3.893446 3.849379 42 H 5.410338 6.117260 5.443422 6.201414 6.127873 43 H 4.977437 5.063130 4.699989 5.107096 5.406256 44 H 2.766648 1.091129 2.192066 2.835511 4.255813 45 H 3.325290 1.090246 2.185450 2.754720 4.194367 46 H 5.999400 4.215917 2.773697 2.168125 1.091679 47 H 6.828014 4.737525 3.522132 2.180270 1.093276 48 H 5.832546 4.259777 2.828259 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758816 6.635274 5.716770 0.000000 20 C 3.605479 2.543497 1.472415 4.244471 0.000000 21 C 4.739992 3.041687 2.509730 3.728041 1.405667 22 C 5.996026 4.422628 3.783614 2.459264 2.430314 23 C 6.343033 5.227369 4.284056 1.432732 2.811742 24 C 5.549456 4.957935 3.771887 2.460846 2.429818 25 C 4.162846 3.774349 2.491678 3.730491 1.405259 26 C 3.876211 6.263674 5.776285 10.311026 6.779809 27 C 4.903553 7.279302 6.601141 10.574745 7.415967 28 C 6.160157 8.572628 7.957316 11.920206 8.801655 29 C 6.600745 9.015212 8.588247 12.954898 9.583138 30 C 5.880929 8.223015 7.978071 12.750065 9.107335 31 C 4.529794 6.853299 6.614051 11.494408 7.765743 32 H 6.754216 7.927598 7.009398 8.735034 7.060659 33 H 5.728112 7.641390 7.205277 11.208737 8.040123 34 H 2.512999 4.260463 3.235790 7.105548 3.817637 35 H 2.123483 4.279264 4.344737 9.821033 5.712842 36 H 3.505887 1.079785 2.212417 6.628444 2.942832 37 H 4.851033 2.753403 2.735396 4.592862 2.164138 38 H 6.887003 5.087433 4.658454 2.677260 3.413850 39 H 6.187890 5.896859 4.641168 2.680514 3.412981 40 H 3.776499 4.041769 2.689429 4.604382 2.152912 41 H 4.935828 7.197930 6.344247 9.831010 6.973422 42 H 7.666968 10.083770 9.667139 13.976286 10.656425 43 H 6.514790 8.766260 8.664324 13.629483 9.868488 44 H 3.383655 5.123782 4.980976 9.829570 6.085385 45 H 2.562649 3.914053 3.504156 8.066859 4.427403 46 H 2.773462 4.833455 4.219205 8.604485 5.112968 47 H 2.706071 4.527662 4.430323 9.473053 5.615155 48 H 3.444870 5.739236 5.430045 10.269113 6.550530 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056532 9.095794 9.049578 7.933929 6.724024 27 C 8.749934 9.656570 9.412093 8.184989 7.101151 28 C 10.136340 11.045064 10.780462 9.535008 8.474059 29 C 10.879601 11.888232 11.752359 10.563531 9.421167 30 C 10.338518 11.446461 11.473125 10.378518 9.147817 31 C 8.974767 10.105389 10.189664 9.143798 7.881691 32 H 7.855974 8.274796 7.956528 7.160718 6.681147 33 H 9.078643 10.023365 10.049123 9.118288 8.074639 34 H 5.150971 6.029259 5.858532 4.725093 3.545955 35 H 6.823445 8.092378 8.418696 7.550269 6.173363 36 H 2.939044 4.264735 5.292384 5.299053 4.298818 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150587 1.084555 2.158757 3.410030 3.878070 39 H 3.876540 3.410335 2.157938 1.084567 2.150665 40 H 3.398994 3.877041 3.402011 2.146149 1.083502 41 H 8.325482 9.117195 8.739816 7.459922 6.478221 42 H 11.958564 12.956559 12.793319 11.585416 10.464625 43 H 11.051246 12.211768 12.323795 11.277214 10.013843 44 H 7.057099 8.207281 8.512228 7.725220 6.493836 45 H 5.382534 6.473505 6.758707 6.023387 4.835880 46 H 6.474208 7.459740 7.337206 6.171953 4.941981 47 H 6.820100 7.975187 8.127813 7.152637 5.839748 48 H 7.862407 8.963503 8.961282 7.839312 6.557026 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435900 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608528 5.552693 6.370220 7.159441 7.203402 33 H 3.046372 3.482214 3.864019 3.894182 3.497784 34 H 3.210470 3.628374 5.017537 5.901055 5.656545 35 H 2.760783 4.045450 5.002273 5.054810 4.096377 36 H 7.316615 8.353891 9.641772 10.052967 9.215738 37 H 8.362585 9.194756 10.564951 11.193137 10.528476 38 H 10.075349 10.680459 12.069464 12.882074 12.394454 39 H 8.152804 8.219687 9.519481 10.642619 10.599174 40 H 5.901704 6.164506 7.518504 8.516784 8.335205 41 H 2.150438 1.081448 2.148980 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735111 3.975682 4.905540 4.957446 4.026892 45 H 3.466034 4.490316 5.710145 6.129018 5.425073 46 H 3.341350 3.693092 4.797933 5.510385 5.281687 47 H 4.030026 4.760409 5.691281 6.022918 5.463814 48 H 2.684624 3.214287 3.975766 4.304626 3.919467 31 32 33 34 35 31 C 0.000000 32 H 6.478364 0.000000 33 H 3.043902 4.167445 0.000000 34 H 4.450261 4.861943 4.851614 0.000000 35 H 2.821432 7.141198 4.800965 3.538619 0.000000 36 H 7.849387 8.732320 8.573184 5.297249 5.226279 37 H 9.144978 8.351090 9.286511 5.692269 6.842753 38 H 11.039559 9.045849 10.877628 7.055893 8.965062 39 H 9.438865 7.172303 9.364306 4.994295 8.083593 40 H 7.124825 6.295250 7.463720 2.746007 5.624409 41 H 3.373394 5.179405 4.030207 3.191448 4.534350 42 H 3.394537 7.931516 4.656368 6.953835 6.063530 43 H 2.135925 8.004485 4.045224 6.574025 4.562386 44 H 2.793724 5.177805 2.739591 3.623331 2.602758 45 H 4.102853 4.600615 3.820591 2.524057 3.065586 46 H 4.280470 7.318529 6.165946 2.697503 3.063262 47 H 4.465693 8.553278 6.812674 3.957096 2.528874 48 H 3.114181 7.831492 5.680816 3.791722 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317134 0.000000 38 H 4.726815 2.461832 0.000000 39 H 6.313655 4.961178 4.304435 0.000000 40 H 4.768529 4.301878 4.961564 2.477192 0.000000 41 H 8.273628 8.881359 10.163112 7.390559 5.495508 42 H 11.117510 12.276680 13.954814 11.624518 9.541397 43 H 9.708795 11.156312 13.127262 11.552073 9.245110 44 H 6.014424 7.080916 9.019216 8.232723 6.046729 45 H 4.819577 5.503853 7.300439 6.585263 4.514195 46 H 5.847155 6.912974 8.486592 6.394275 4.059115 47 H 5.423651 7.010769 8.907460 7.566590 5.176802 48 H 6.739565 8.146676 9.955344 8.100004 5.714618 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464172 5.954513 4.501019 0.000000 45 H 4.570538 7.184635 6.069117 1.775148 0.000000 46 H 3.531455 6.473048 6.116025 4.770347 4.395222 47 H 4.927672 6.944875 6.045172 4.950742 4.850770 48 H 3.565333 5.207894 4.621227 4.449632 4.754612 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319811 0.0727031 0.0650475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2303799563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1717407789 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000008 -0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 2 cycles NFock= 2 Conv=0.37D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000012 -0.000000541 -0.000000414 2 9 -0.000000028 -0.000000328 -0.000000265 3 9 0.000000566 0.000000404 0.000000265 4 8 0.000000162 0.000000150 0.000000087 5 7 -0.000000313 -0.000000003 0.000000267 6 7 -0.000000531 0.000000332 0.000000155 7 7 -0.000000298 0.000000353 0.000000497 8 7 0.000000104 -0.000000218 -0.000000020 9 7 -0.000000034 0.000000330 0.000000503 10 6 -0.000000499 0.000000490 0.000000335 11 6 -0.000000504 0.000000160 0.000000242 12 6 -0.000000149 -0.000000018 -0.000000022 13 6 0.000000054 -0.000000048 -0.000000052 14 6 0.000000187 -0.000000278 -0.000000253 15 6 0.000000461 -0.000000229 -0.000000250 16 6 -0.000000071 -0.000000213 -0.000000293 17 6 -0.000000054 -0.000000443 -0.000000362 18 6 -0.000000088 -0.000000242 -0.000000092 19 6 -0.000000394 0.000000437 0.000000112 20 6 0.000000016 -0.000000120 -0.000000124 21 6 -0.000000304 -0.000000102 -0.000000272 22 6 -0.000000337 -0.000000005 0.000000059 23 6 0.000000017 0.000000105 0.000000122 24 6 -0.000000047 0.000000285 0.000000091 25 6 -0.000000034 0.000000122 0.000000210 26 6 0.000000192 0.000000013 -0.000000037 27 6 0.000000316 0.000000191 0.000000125 28 6 0.000000402 0.000000216 0.000000166 29 6 0.000000355 0.000000090 0.000000027 30 6 0.000000213 -0.000000106 -0.000000099 31 6 0.000000145 -0.000000132 -0.000000134 32 1 -0.000000594 0.000000555 0.000000514 33 1 -0.000000397 0.000000161 0.000000073 34 1 0.000000077 0.000000094 0.000000089 35 1 0.000000117 -0.000000368 -0.000000312 36 1 -0.000000200 -0.000000524 -0.000000457 37 1 -0.000000360 -0.000000311 -0.000000182 38 1 -0.000000416 -0.000000073 0.000000037 39 1 0.000000095 0.000000401 0.000000341 40 1 0.000000173 0.000000146 0.000000168 41 1 0.000000353 0.000000309 0.000000206 42 1 0.000000437 0.000000124 0.000000041 43 1 0.000000171 -0.000000217 -0.000000202 44 1 -0.000000320 -0.000000183 -0.000000127 45 1 -0.000000333 -0.000000109 -0.000000048 46 1 0.000000555 -0.000000093 -0.000000133 47 1 0.000000575 -0.000000350 -0.000000362 48 1 0.000000571 -0.000000213 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000594 RMS 0.000000279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000033 Search for a local minimum. Step number 32 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 26 27 28 29 32 Trust test= 0.00D+00 RLast= 1.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00216 0.00255 0.00311 0.00407 0.00638 Eigenvalues --- 0.00780 0.00935 0.01024 0.01530 0.01568 Eigenvalues --- 0.01750 0.01902 0.01959 0.01999 0.02029 Eigenvalues --- 0.02084 0.02099 0.02118 0.02132 0.02136 Eigenvalues --- 0.02151 0.02161 0.02170 0.02186 0.02196 Eigenvalues --- 0.02214 0.02217 0.02229 0.02324 0.02375 Eigenvalues --- 0.02437 0.02788 0.03458 0.04491 0.04754 Eigenvalues --- 0.04828 0.05194 0.05285 0.05405 0.05538 Eigenvalues --- 0.05610 0.05875 0.06202 0.07050 0.07274 Eigenvalues --- 0.07736 0.08103 0.08750 0.09798 0.13040 Eigenvalues --- 0.15016 0.15451 0.15793 0.15916 0.15986 Eigenvalues --- 0.16000 0.16004 0.16009 0.16015 0.16020 Eigenvalues --- 0.16073 0.16146 0.16164 0.17856 0.18423 Eigenvalues --- 0.19183 0.19423 0.20777 0.21443 0.22057 Eigenvalues --- 0.22452 0.22975 0.23187 0.23600 0.23942 Eigenvalues --- 0.24033 0.24388 0.24715 0.25013 0.25082 Eigenvalues --- 0.25161 0.25280 0.25628 0.25844 0.26411 Eigenvalues --- 0.26954 0.28300 0.28484 0.30149 0.30414 Eigenvalues --- 0.32093 0.32420 0.34183 0.34346 0.34446 Eigenvalues --- 0.34561 0.34920 0.35058 0.35374 0.35407 Eigenvalues --- 0.35441 0.35457 0.35497 0.35547 0.35780 Eigenvalues --- 0.35947 0.36091 0.36202 0.37233 0.37793 Eigenvalues --- 0.38870 0.40417 0.41596 0.42570 0.42802 Eigenvalues --- 0.43757 0.44851 0.44936 0.45143 0.46008 Eigenvalues --- 0.46120 0.46550 0.47012 0.47131 0.47219 Eigenvalues --- 0.47639 0.49516 0.51495 0.52016 0.52655 Eigenvalues --- 0.53127 0.54384 0.55314 0.59235 0.61792 Eigenvalues --- 0.63636 0.81700 1.45924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.23015771D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16361771D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 -0.00000 0.00000 -0.00000 -0.00000 3.31650 R2 3.26913 -0.00000 0.00000 -0.00000 -0.00000 3.26913 R3 2.58101 0.00000 0.00000 0.00000 0.00000 2.58101 R4 2.54678 0.00000 0.00000 0.00000 0.00000 2.54678 R5 2.66329 -0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84283 0.00000 0.00000 0.00000 0.00000 1.84283 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55923 0.00000 0.00000 0.00000 0.00000 2.55923 R9 2.73528 -0.00000 0.00000 -0.00000 -0.00000 2.73527 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.46453 0.00000 0.00000 0.00000 0.00000 2.46453 R14 2.61745 -0.00000 0.00000 0.00000 0.00000 2.61745 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R18 2.94968 0.00000 0.00000 -0.00000 -0.00000 2.94968 R19 2.06194 0.00000 0.00000 0.00000 0.00000 2.06194 R20 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R21 2.97288 0.00000 0.00000 0.00000 0.00000 2.97288 R22 2.88789 0.00000 0.00000 0.00000 0.00000 2.88789 R23 2.91134 0.00000 0.00000 -0.00000 -0.00000 2.91134 R24 2.84912 0.00000 0.00000 -0.00000 -0.00000 2.84912 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78246 -0.00000 0.00000 -0.00000 -0.00000 2.78246 R32 2.70747 -0.00000 0.00000 -0.00000 -0.00000 2.70747 R33 2.65633 -0.00000 0.00000 -0.00000 -0.00000 2.65633 R34 2.65555 -0.00000 0.00000 -0.00000 -0.00000 2.65555 R35 2.62256 0.00000 0.00000 0.00000 0.00000 2.62256 R36 2.05030 -0.00000 0.00000 0.00000 0.00000 2.05030 R37 2.65600 0.00000 0.00000 0.00000 0.00000 2.65600 R38 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R39 2.65394 -0.00000 0.00000 -0.00000 -0.00000 2.65394 R40 2.62461 -0.00000 0.00000 -0.00000 -0.00000 2.62461 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 R43 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R44 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62609 R48 2.63539 0.00000 0.00000 -0.00000 -0.00000 2.63539 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62202 -0.00000 0.00000 0.00000 0.00000 2.62202 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00000 0.00000 1.55631 A2 1.86805 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.91836 A22 1.92504 0.00000 0.00000 -0.00000 -0.00000 1.92504 A23 1.86778 0.00000 0.00000 0.00000 0.00000 1.86778 A24 1.91640 -0.00000 0.00000 -0.00000 -0.00000 1.91640 A25 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A26 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A29 1.88476 -0.00000 0.00000 -0.00000 -0.00000 1.88476 A30 1.91501 -0.00000 0.00000 0.00000 0.00000 1.91501 A31 1.90622 -0.00000 0.00000 0.00000 0.00000 1.90622 A32 1.89261 0.00000 0.00000 -0.00000 -0.00000 1.89261 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A35 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A36 1.90211 0.00000 0.00000 -0.00000 -0.00000 1.90211 A37 1.89434 -0.00000 0.00000 -0.00000 -0.00000 1.89434 A38 1.89425 -0.00000 0.00000 -0.00000 -0.00000 1.89425 A39 1.98098 -0.00000 0.00000 -0.00000 -0.00000 1.98098 A40 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A41 2.16315 0.00000 0.00000 -0.00000 -0.00000 2.16315 A42 1.93167 0.00000 0.00000 -0.00000 -0.00000 1.93167 A43 2.11000 -0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24122 -0.00000 0.00000 0.00000 0.00000 2.24122 A45 1.98841 -0.00000 0.00000 -0.00000 -0.00000 1.98841 A46 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A47 2.21080 0.00000 0.00000 0.00000 0.00000 2.21080 A48 2.11830 -0.00000 0.00000 -0.00000 -0.00000 2.11830 A49 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A50 2.07144 0.00000 0.00000 -0.00000 -0.00000 2.07144 A51 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A52 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A53 2.07621 -0.00000 0.00000 -0.00000 -0.00000 2.07621 A54 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A55 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A56 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A57 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A58 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A59 2.08730 -0.00000 0.00000 -0.00000 -0.00000 2.08730 A60 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A61 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A64 2.08068 -0.00000 0.00000 0.00000 0.00000 2.08068 A65 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13486 -0.00000 0.00000 -0.00000 -0.00000 2.13486 A68 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 A69 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13692 0.00000 0.00000 0.00000 0.00000 2.13692 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12499 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0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D121 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D122 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00150 D123 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.742364D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012843 7.924361 6.660125 2 9 0 -2.047338 10.794595 2.836738 3 9 0 2.376564 9.523802 -0.064618 4 8 0 1.081047 8.395013 4.428875 5 7 0 1.118295 11.148967 5.103254 6 7 0 2.119164 10.854305 5.977002 7 7 0 2.779824 12.463095 4.512591 8 7 0 -0.512589 7.355228 6.483318 9 7 0 3.788965 4.319998 12.032127 10 6 0 3.084715 11.670548 5.580855 11 6 0 1.538780 12.101051 4.236754 12 6 0 -0.117567 10.395737 5.122926 13 6 0 -0.068496 9.165839 4.163053 14 6 0 -1.364871 8.293869 4.347393 15 6 0 -1.341907 7.065308 3.418090 16 6 0 -1.496077 7.845193 5.780783 17 6 0 -2.218993 7.247916 8.040323 18 6 0 -0.892248 7.016371 7.771540 19 6 0 2.999879 4.781361 11.312378 20 6 0 0.106376 6.451580 8.694451 21 6 0 -0.134396 6.378051 10.077391 22 6 0 0.807484 5.830394 10.936995 23 6 0 2.025035 5.346969 10.427794 24 6 0 2.280089 5.425271 9.048964 25 6 0 1.329628 5.971722 8.196312 26 6 0 0.045854 9.656481 2.720277 27 6 0 1.172543 9.349260 1.951803 28 6 0 1.280204 9.835470 0.654517 29 6 0 0.300906 10.631978 0.073374 30 6 0 -0.828012 10.946909 0.829180 31 6 0 -0.932499 10.457544 2.123320 32 1 0 4.041266 11.700765 6.083784 33 1 0 0.914576 12.485588 3.442675 34 1 0 0.968408 8.011563 5.318402 35 1 0 -2.228175 8.916165 4.099643 36 1 0 -2.765655 7.040907 8.948201 37 1 0 -1.058005 6.769539 10.490729 38 1 0 0.614161 5.780895 12.003032 39 1 0 3.220606 5.055707 8.655092 40 1 0 1.525109 6.026229 7.131984 41 1 0 1.961839 8.743130 2.375063 42 1 0 0.426983 10.992431 -0.940759 43 1 0 -1.626485 11.563836 0.433150 44 1 0 -0.946146 11.052347 4.852957 45 1 0 -0.255046 10.056691 6.149953 46 1 0 -0.444974 6.473762 3.611347 47 1 0 -2.223085 6.440154 3.585300 48 1 0 -1.332255 7.379116 2.371521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877370 0.000000 3 F 8.765049 5.440927 0.000000 4 O 4.686142 4.252021 4.810821 0.000000 5 N 5.467013 3.909464 5.561591 2.835566 0.000000 6 N 5.948843 5.217717 6.191741 3.085855 1.360883 7 N 7.665964 5.375302 5.454622 4.409324 2.199203 8 N 2.570300 5.242351 7.478327 2.800279 4.353942 9 N 9.386928 12.670360 13.244081 9.041460 10.088437 10 C 7.237330 5.885189 6.081230 4.008850 2.089727 11 C 6.635868 4.065356 5.083885 3.739137 1.354287 12 C 4.105277 3.018238 5.821647 2.433368 1.447445 13 C 4.055345 2.885789 4.896902 1.409355 2.495044 14 C 2.863752 3.000245 5.914128 2.449364 3.858630 15 C 3.747104 3.839685 5.656895 2.942873 5.056544 16 C 1.755019 4.203601 7.209978 2.961676 4.267189 17 C 1.729948 6.299659 9.591082 5.024804 5.914564 18 C 2.560588 6.321509 8.853118 4.119218 5.314168 19 C 8.226465 11.552916 12.341608 8.007685 9.090654 20 C 4.004634 7.603491 9.555814 4.787698 5.998843 21 C 4.728027 8.694381 10.911508 6.119736 7.005206 22 C 6.105015 9.920054 11.710625 7.000552 7.900402 23 C 6.798418 10.192399 11.298682 6.794757 7.926922 24 C 6.321956 9.281596 9.993229 5.621592 7.048339 25 C 5.002971 7.961724 9.052972 4.486392 6.034529 26 C 5.279988 2.385439 3.633930 2.362675 3.009356 27 C 6.458800 3.638645 2.355012 2.656096 3.629536 28 C 7.625610 4.093231 1.347701 4.044794 4.641417 29 C 7.854770 3.629997 2.357000 4.958126 5.122020 30 C 6.921648 2.353773 3.618482 4.807752 4.700707 31 C 5.597093 1.365809 4.075395 3.691068 3.682910 32 H 8.022085 6.959566 6.731512 4.735992 3.132041 33 H 6.825057 3.464037 4.817746 4.211069 2.141397 34 H 4.202164 4.795691 5.765993 0.975183 3.148343 35 H 2.855775 2.270711 6.238101 3.366146 4.146263 36 H 2.465133 7.208060 10.669493 6.087284 6.837020 37 H 4.452924 8.704219 11.436676 6.630519 7.276026 38 H 6.804135 10.781545 12.757099 8.026173 8.756557 39 H 7.145974 9.723133 9.834104 5.795652 7.359557 40 H 4.941515 7.344987 8.046681 3.621482 5.524825 41 H 6.616616 4.527158 2.594896 2.261664 3.733986 42 H 8.889258 4.520054 2.593330 6.000612 6.085434 43 H 7.344589 2.558531 4.520389 5.773906 5.432845 44 H 4.161898 2.311753 6.128571 3.369092 2.081802 45 H 3.523145 3.838517 6.769803 2.740151 2.043211 46 H 4.241844 4.673028 5.547660 2.586174 5.150450 47 H 3.504446 4.421808 6.632311 3.930697 5.970086 48 H 4.638296 3.520407 4.928467 3.329981 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407495 6.388587 0.000000 9 N 9.063660 11.129770 7.648873 0.000000 10 C 1.324943 1.364652 5.690080 9.805379 0.000000 11 C 2.218036 1.321875 5.637197 11.241706 2.093288 12 C 2.437765 3.611281 3.354311 9.995631 3.476989 13 C 3.305629 4.371155 2.976434 10.014214 4.269247 14 C 4.620602 5.881176 2.483869 10.070194 5.720333 15 C 5.734417 6.879149 3.188643 10.395393 6.743943 16 C 4.707783 6.420020 1.304174 8.912798 5.971345 17 C 6.006908 8.039350 2.312487 7.784777 7.330619 18 C 5.197952 7.332916 1.385093 6.880173 6.502053 19 C 8.131577 10.261313 6.502465 1.163422 8.962056 20 C 5.551561 7.795741 2.467551 5.407881 6.767762 21 C 6.475227 8.745709 3.743697 4.842451 7.654543 22 C 7.180648 9.442235 4.889064 3.517078 8.245084 23 C 7.081607 9.284319 5.102111 2.596151 8.037623 24 C 6.239972 8.388049 4.255152 3.521022 7.188789 25 C 5.421100 7.603341 2.870924 4.846649 6.511341 26 C 4.042234 4.308604 4.446133 11.366595 4.634010 27 C 4.400395 4.340156 5.229767 11.565123 4.713258 28 C 5.483678 4.902857 6.583360 12.890474 5.558109 29 C 6.181288 5.404135 7.244739 13.964935 6.257841 30 C 5.932495 5.374274 6.705889 13.810809 6.197702 31 C 4.931626 4.848938 5.367520 12.575617 5.437273 32 H 2.102944 2.154305 6.307211 9.482729 1.081130 33 H 3.245756 2.150437 6.132120 12.194984 3.153666 34 H 3.136746 4.873058 1.995283 8.164391 4.235069 35 H 5.116661 6.150715 3.325908 10.966085 6.165015 36 H 6.872517 8.934601 3.354215 7.738022 8.185317 37 H 6.866836 9.104045 4.086545 5.645287 8.080153 38 H 8.019823 10.268816 5.849388 3.494917 9.057373 39 H 6.481440 8.498469 4.892969 3.502665 7.295582 40 H 4.999720 7.061782 2.517781 5.661065 6.057781 41 H 4.178011 4.367639 4.992677 10.777818 4.484165 42 H 7.123060 6.118639 8.320394 14.970640 7.074945 43 H 6.728122 6.071744 7.453702 14.708384 6.978944 44 H 3.270906 3.998614 4.063833 10.921826 4.142445 45 H 2.510572 4.205017 2.734110 9.157708 3.752654 46 H 5.600025 6.861754 3.004958 9.668219 6.583635 47 H 6.637778 7.884465 3.487358 10.582471 7.714402 48 H 6.081836 6.880423 4.192767 11.353959 6.944483 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347273 1.560902 0.000000 14 C 4.789370 2.564190 1.573182 0.000000 15 C 5.858948 3.936652 2.566861 1.540614 0.000000 16 C 5.450386 2.972934 2.529653 1.507690 2.492851 17 C 7.220866 4.778700 4.830765 3.932082 4.708255 18 C 6.652712 4.362957 4.280182 3.685126 4.376884 19 C 10.284800 8.919025 8.930365 8.938667 9.294477 20 C 7.337531 5.325628 5.285012 4.945251 5.505831 21 C 8.346573 6.378777 6.538769 6.165817 6.802697 22 C 9.205931 7.449931 7.601238 7.362790 7.916996 23 C 9.175132 7.630362 7.629785 7.559561 7.963977 24 C 8.262744 6.772596 6.586336 6.604495 6.893135 25 C 7.300036 5.577812 5.331446 5.240884 5.582511 26 C 3.241057 2.519113 1.528205 2.548405 3.021093 27 C 3.595481 3.579878 2.542331 3.645707 3.699850 28 C 4.246426 4.715331 3.818013 4.796904 4.710265 29 C 4.585220 5.072367 4.360217 5.148671 5.158206 30 C 4.306427 4.386888 3.855358 4.438994 4.693972 31 C 3.643479 3.108951 2.564277 3.132880 3.653944 32 H 3.135951 4.463434 5.196653 6.621806 7.587617 33 H 1.080769 2.873333 3.536398 4.856429 5.871265 34 H 4.268395 2.627135 1.934517 2.542980 3.137537 35 H 4.934800 2.773249 2.174988 1.092669 2.162326 36 H 8.144381 5.735850 5.889622 4.969863 5.710498 37 H 8.618614 6.545765 6.838191 6.337059 7.084511 38 H 10.055564 8.316733 8.566746 8.297012 8.898154 39 H 8.484522 7.220492 6.920244 7.075914 7.230574 40 H 6.729488 5.082057 4.605570 4.609569 4.805463 41 H 3.862707 3.821753 2.738220 3.893447 3.849380 42 H 5.410339 6.117260 5.443422 6.201414 6.127874 43 H 4.977440 5.063131 4.699989 5.107096 5.406256 44 H 2.766648 1.091129 2.192066 2.835512 4.255813 45 H 3.325290 1.090246 2.185450 2.754719 4.194367 46 H 5.999399 4.215917 2.773697 2.168125 1.091679 47 H 6.828014 4.737524 3.522132 2.180270 1.093276 48 H 5.832547 4.259777 2.828259 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758816 6.635274 5.716770 0.000000 20 C 3.605479 2.543497 1.472415 4.244471 0.000000 21 C 4.739992 3.041686 2.509730 3.728041 1.405667 22 C 5.996026 4.422628 3.783614 2.459264 2.430314 23 C 6.343033 5.227369 4.284056 1.432732 2.811742 24 C 5.549455 4.957935 3.771887 2.460846 2.429818 25 C 4.162846 3.774349 2.491678 3.730491 1.405259 26 C 3.876211 6.263674 5.776286 10.311026 6.779809 27 C 4.903553 7.279302 6.601142 10.574744 7.415967 28 C 6.160157 8.572628 7.957316 11.920206 8.801655 29 C 6.600745 9.015212 8.588247 12.954898 9.583138 30 C 5.880929 8.223014 7.978071 12.750066 9.107336 31 C 4.529794 6.853299 6.614052 11.494409 7.765744 32 H 6.754214 7.927594 7.009396 8.735034 7.060657 33 H 5.728111 7.641389 7.205277 11.208739 8.040124 34 H 2.512998 4.260462 3.235789 7.105548 3.817637 35 H 2.123483 4.279264 4.344737 9.821034 5.712843 36 H 3.505887 1.079785 2.212417 6.628444 2.942832 37 H 4.851034 2.753403 2.735396 4.592862 2.164138 38 H 6.887003 5.087433 4.658454 2.677260 3.413850 39 H 6.187889 5.896860 4.641167 2.680514 3.412981 40 H 3.776498 4.041769 2.689429 4.604382 2.152912 41 H 4.935828 7.197930 6.344247 9.831009 6.973422 42 H 7.666968 10.083770 9.667139 13.976286 10.656425 43 H 6.514790 8.766260 8.664324 13.629483 9.868489 44 H 3.383655 5.123782 4.980977 9.829573 6.085387 45 H 2.562648 3.914052 3.504156 8.066862 4.427405 46 H 2.773462 4.833455 4.219204 8.604482 5.112967 47 H 2.706071 4.527663 4.430323 9.473050 5.615154 48 H 3.444870 5.739236 5.430045 10.269111 6.550529 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056533 9.095795 9.049579 7.933929 6.724024 27 C 8.749934 9.656571 9.412093 8.184989 7.101150 28 C 10.136340 11.045065 10.780462 9.535007 8.474059 29 C 10.879602 11.888233 11.752359 10.563530 9.421166 30 C 10.338519 11.446462 11.473125 10.378518 9.147816 31 C 8.974769 10.105391 10.189665 9.143798 7.881691 32 H 7.855974 8.274796 7.956528 7.160716 6.681144 33 H 9.078645 10.023368 10.049124 9.118288 8.074638 34 H 5.150972 6.029260 5.858532 4.725092 3.545955 35 H 6.823445 8.092378 8.418697 7.550269 6.173363 36 H 2.939043 4.264735 5.292385 5.299053 4.298818 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150587 1.084555 2.158757 3.410030 3.878070 39 H 3.876540 3.410334 2.157938 1.084567 2.150665 40 H 3.398994 3.877041 3.402011 2.146149 1.083502 41 H 8.325483 9.117195 8.739816 7.459921 6.478220 42 H 11.958565 12.956560 12.793319 11.585415 10.464624 43 H 11.051248 12.211770 12.323796 11.277214 10.013842 44 H 7.057102 8.207285 8.512230 7.725222 6.493837 45 H 5.382537 6.473509 6.758710 6.023389 4.835881 46 H 6.474206 7.459738 7.337203 6.171951 4.941979 47 H 6.820097 7.975185 8.127811 7.152635 5.839746 48 H 7.862406 8.963501 8.961280 7.839310 6.557024 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435900 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608529 5.552695 6.370223 7.159443 7.203405 33 H 3.046372 3.482212 3.864017 3.894181 3.497786 34 H 3.210471 3.628374 5.017538 5.901056 5.656545 35 H 2.760784 4.045451 5.002273 5.054810 4.096377 36 H 7.316615 8.353891 9.641771 10.052967 9.215738 37 H 8.362587 9.194757 10.564952 11.193139 10.528478 38 H 10.075351 10.680460 12.069465 12.882076 12.394456 39 H 8.152803 8.219686 9.519480 10.642618 10.599173 40 H 5.901703 6.164505 7.518503 8.516782 8.335204 41 H 2.150438 1.081448 2.148979 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735111 3.975682 4.905540 4.957445 4.026892 45 H 3.466034 4.490316 5.710145 6.129018 5.425073 46 H 3.341350 3.693093 4.797934 5.510386 5.281687 47 H 4.030026 4.760410 5.691282 6.022918 5.463814 48 H 2.684624 3.214288 3.975767 4.304627 3.919468 31 32 33 34 35 31 C 0.000000 32 H 6.478366 0.000000 33 H 3.043903 4.167445 0.000000 34 H 4.450261 4.861942 4.851613 0.000000 35 H 2.821432 7.141198 4.800966 3.538619 0.000000 36 H 7.849387 8.732315 8.573183 5.297248 5.226279 37 H 9.144980 8.351090 9.286515 5.692269 6.842754 38 H 11.039561 9.045850 10.877632 7.055894 8.965063 39 H 9.438865 7.172301 9.364304 4.994294 8.083592 40 H 7.124824 6.295246 7.463717 2.746005 5.624408 41 H 3.373394 5.179405 4.030204 3.191449 4.534351 42 H 3.394537 7.931519 4.656367 6.953835 6.063530 43 H 2.135925 8.004488 4.045226 6.574025 4.562386 44 H 2.793724 5.177805 2.739592 3.623331 2.602759 45 H 4.102853 4.600615 3.820591 2.524057 3.065585 46 H 4.280470 7.318528 6.165945 2.697502 3.063262 47 H 4.465694 8.553277 6.812674 3.957095 2.528874 48 H 3.114182 7.831493 5.680816 3.791721 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317132 0.000000 38 H 4.726815 2.461832 0.000000 39 H 6.313656 4.961178 4.304435 0.000000 40 H 4.768530 4.301878 4.961564 2.477191 0.000000 41 H 8.273628 8.881360 10.163113 7.390558 5.495506 42 H 11.117510 12.276682 13.954816 11.624516 9.541396 43 H 9.708795 11.156314 13.127265 11.552072 9.245108 44 H 6.014423 7.080920 9.019221 8.232724 6.046729 45 H 4.819574 5.503857 7.300444 6.585264 4.514195 46 H 5.847156 6.912972 8.486590 6.394272 4.059113 47 H 5.423652 7.010767 8.907458 7.566588 5.176801 48 H 6.739565 8.146676 9.955342 8.100002 5.714616 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464171 5.954513 4.501019 0.000000 45 H 4.570538 7.184635 6.069117 1.775148 0.000000 46 H 3.531456 6.473048 6.116025 4.770347 4.395222 47 H 4.927673 6.944876 6.045172 4.950743 4.850769 48 H 3.565334 5.207895 4.621227 4.449632 4.754612 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319811 0.0727030 0.0650475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2304013297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1717621533 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000004 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. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 -0.000000569 -0.000000409 2 9 -0.000000014 -0.000000316 -0.000000254 3 9 0.000000559 0.000000396 0.000000261 4 8 0.000000140 0.000000116 0.000000096 5 7 -0.000000289 0.000000072 0.000000259 6 7 -0.000000447 0.000000328 0.000000128 7 7 -0.000000340 0.000000451 0.000000385 8 7 0.000000109 -0.000000144 -0.000000038 9 7 -0.000000019 0.000000338 0.000000526 10 6 -0.000000568 0.000000331 0.000000450 11 6 -0.000000552 0.000000141 0.000000257 12 6 -0.000000187 -0.000000001 -0.000000003 13 6 0.000000081 -0.000000048 -0.000000030 14 6 0.000000188 -0.000000244 -0.000000237 15 6 0.000000485 -0.000000233 -0.000000243 16 6 -0.000000040 -0.000000275 -0.000000272 17 6 -0.000000048 -0.000000460 -0.000000382 18 6 -0.000000114 -0.000000258 -0.000000072 19 6 -0.000000446 0.000000456 0.000000064 20 6 0.000000049 -0.000000141 -0.000000133 21 6 -0.000000322 -0.000000083 -0.000000287 22 6 -0.000000295 0.000000007 0.000000058 23 6 0.000000046 0.000000099 0.000000122 24 6 -0.000000076 0.000000274 0.000000112 25 6 -0.000000050 0.000000115 0.000000205 26 6 0.000000184 -0.000000010 -0.000000030 27 6 0.000000302 0.000000174 0.000000135 28 6 0.000000412 0.000000215 0.000000160 29 6 0.000000371 0.000000096 0.000000021 30 6 0.000000211 -0.000000088 -0.000000097 31 6 0.000000136 -0.000000158 -0.000000119 32 1 -0.000000558 0.000000567 0.000000510 33 1 -0.000000373 0.000000162 0.000000106 34 1 0.000000100 0.000000107 0.000000039 35 1 0.000000110 -0.000000364 -0.000000318 36 1 -0.000000190 -0.000000523 -0.000000472 37 1 -0.000000344 -0.000000300 -0.000000186 38 1 -0.000000414 -0.000000055 0.000000043 39 1 0.000000084 0.000000392 0.000000341 40 1 0.000000157 0.000000130 0.000000189 41 1 0.000000352 0.000000299 0.000000206 42 1 0.000000438 0.000000128 0.000000041 43 1 0.000000170 -0.000000206 -0.000000200 44 1 -0.000000315 -0.000000183 -0.000000117 45 1 -0.000000322 -0.000000094 -0.000000090 46 1 0.000000547 -0.000000087 -0.000000135 47 1 0.000000562 -0.000000355 -0.000000361 48 1 0.000000571 -0.000000200 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000571 RMS 0.000000279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000043 Search for a local minimum. Step number 33 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 26 27 28 29 33 Trust test= 0.00D+00 RLast= 8.71D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00018 0.00227 0.00310 0.00416 0.00643 Eigenvalues --- 0.00745 0.00867 0.01073 0.01545 0.01567 Eigenvalues --- 0.01747 0.01902 0.01980 0.02024 0.02083 Eigenvalues --- 0.02086 0.02113 0.02116 0.02130 0.02150 Eigenvalues --- 0.02160 0.02165 0.02185 0.02201 0.02209 Eigenvalues --- 0.02218 0.02226 0.02327 0.02379 0.02425 Eigenvalues --- 0.02679 0.02824 0.03369 0.04460 0.04678 Eigenvalues --- 0.04897 0.05186 0.05276 0.05467 0.05560 Eigenvalues --- 0.05619 0.05974 0.06299 0.06968 0.07380 Eigenvalues --- 0.07740 0.07866 0.08588 0.09640 0.13199 Eigenvalues --- 0.14263 0.15420 0.15602 0.15855 0.15922 Eigenvalues --- 0.16000 0.16004 0.16007 0.16010 0.16021 Eigenvalues --- 0.16080 0.16144 0.16245 0.17893 0.18063 Eigenvalues --- 0.18929 0.19614 0.20223 0.21847 0.22057 Eigenvalues --- 0.22459 0.23055 0.23252 0.23651 0.23895 Eigenvalues --- 0.24070 0.24163 0.24747 0.24852 0.25028 Eigenvalues --- 0.25157 0.25286 0.25560 0.25851 0.26494 Eigenvalues --- 0.27246 0.28326 0.28827 0.30041 0.30463 Eigenvalues --- 0.31673 0.32521 0.34308 0.34386 0.34454 Eigenvalues --- 0.34532 0.34657 0.35026 0.35123 0.35355 Eigenvalues --- 0.35439 0.35476 0.35492 0.35551 0.35654 Eigenvalues --- 0.35791 0.36151 0.36199 0.37131 0.37835 Eigenvalues --- 0.39177 0.40027 0.40291 0.41901 0.42842 Eigenvalues --- 0.43110 0.44746 0.44857 0.44950 0.45329 Eigenvalues --- 0.46114 0.46350 0.46527 0.47191 0.47296 Eigenvalues --- 0.47366 0.48419 0.51389 0.51992 0.52128 Eigenvalues --- 0.52892 0.55217 0.56068 0.59154 0.61010 Eigenvalues --- 0.62911 0.74521 1.39588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.23341372D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14930 0.85070 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 -0.00000 0.00000 -0.00000 -0.00000 3.31650 R2 3.26913 -0.00000 0.00000 -0.00000 -0.00000 3.26913 R3 2.58101 0.00000 -0.00000 0.00000 0.00000 2.58101 R4 2.54678 0.00000 -0.00000 -0.00000 -0.00000 2.54678 R5 2.66329 -0.00000 -0.00000 0.00000 0.00000 2.66329 R6 1.84283 -0.00000 -0.00000 0.00000 0.00000 1.84283 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55923 -0.00000 -0.00000 0.00000 0.00000 2.55923 R9 2.73527 -0.00000 0.00000 -0.00000 -0.00000 2.73527 R10 2.50378 -0.00000 -0.00000 0.00000 -0.00000 2.50378 R11 2.57882 0.00000 0.00000 -0.00000 -0.00000 2.57882 R12 2.49798 0.00000 -0.00000 0.00000 0.00000 2.49798 R13 2.46453 0.00000 -0.00000 0.00000 0.00000 2.46453 R14 2.61745 -0.00000 -0.00000 0.00000 0.00000 2.61745 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.04304 0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R18 2.94968 0.00000 0.00000 0.00000 0.00000 2.94968 R19 2.06194 0.00000 -0.00000 -0.00000 -0.00000 2.06194 R20 2.06027 -0.00000 -0.00000 -0.00000 -0.00000 2.06027 R21 2.97288 0.00000 -0.00000 0.00000 -0.00000 2.97288 R22 2.88789 -0.00000 -0.00000 0.00000 -0.00000 2.88789 R23 2.91134 0.00000 0.00000 0.00000 0.00000 2.91134 R24 2.84912 0.00000 0.00000 -0.00000 0.00000 2.84912 R25 2.06485 0.00000 0.00000 -0.00000 0.00000 2.06485 R26 2.06298 -0.00000 -0.00000 -0.00000 -0.00000 2.06298 R27 2.06599 -0.00000 0.00000 -0.00000 0.00000 2.06599 R28 2.06480 0.00000 0.00000 -0.00000 0.00000 2.06480 R29 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78246 -0.00000 0.00000 -0.00000 -0.00000 2.78246 R32 2.70747 -0.00000 0.00000 -0.00000 -0.00000 2.70747 R33 2.65633 -0.00000 0.00000 -0.00000 -0.00000 2.65633 R34 2.65555 -0.00000 0.00000 -0.00000 -0.00000 2.65555 R35 2.62256 0.00000 -0.00000 0.00000 0.00000 2.62256 R36 2.05030 -0.00000 -0.00000 0.00000 0.00000 2.05030 R37 2.65600 0.00000 -0.00000 0.00000 0.00000 2.65600 R38 2.04951 0.00000 -0.00000 0.00000 0.00000 2.04951 R39 2.65394 -0.00000 0.00000 -0.00000 -0.00000 2.65394 R40 2.62461 -0.00000 0.00000 -0.00000 -0.00000 2.62461 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 R43 2.64181 -0.00000 0.00000 -0.00000 0.00000 2.64181 R44 2.64240 -0.00000 -0.00000 0.00000 0.00000 2.64240 R45 2.62593 0.00000 0.00000 -0.00000 0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 -0.00000 0.00000 0.00000 2.62609 R48 2.63539 0.00000 0.00000 -0.00000 -0.00000 2.63539 R49 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R50 2.62202 0.00000 -0.00000 0.00000 0.00000 2.62202 R51 2.04841 0.00000 -0.00000 0.00000 0.00000 2.04841 A1 1.55631 -0.00000 -0.00000 0.00000 0.00000 1.55631 A2 1.86805 0.00000 0.00000 -0.00000 -0.00000 1.86805 A3 1.91205 0.00000 -0.00000 0.00000 -0.00000 1.91205 A4 2.10197 0.00000 -0.00000 0.00000 0.00000 2.10197 A5 2.26482 -0.00000 0.00000 -0.00000 -0.00000 2.26482 A6 1.78299 0.00000 -0.00000 0.00000 0.00000 1.78299 A7 1.78651 -0.00000 -0.00000 -0.00000 -0.00000 1.78651 A8 1.96732 -0.00000 -0.00000 0.00000 -0.00000 1.96732 A9 2.01421 0.00000 0.00000 -0.00000 -0.00000 2.01421 A10 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A11 2.14790 -0.00000 -0.00000 0.00000 -0.00000 2.14790 A12 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A13 2.14231 0.00000 -0.00000 0.00000 0.00000 2.14231 A14 2.21194 -0.00000 -0.00000 0.00000 -0.00000 2.21194 A15 1.95501 0.00000 0.00000 -0.00000 -0.00000 1.95501 A16 1.90907 -0.00000 -0.00000 0.00000 0.00000 1.90907 A17 1.85699 0.00000 -0.00000 -0.00000 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1.90211 0.00000 0.00000 -0.00000 0.00000 1.90211 A37 1.89434 0.00000 0.00000 -0.00000 0.00000 1.89434 A38 1.89425 0.00000 0.00000 -0.00000 -0.00000 1.89425 A39 1.98098 -0.00000 0.00000 -0.00000 -0.00000 1.98098 A40 2.13902 -0.00000 -0.00000 0.00000 -0.00000 2.13902 A41 2.16315 0.00000 0.00000 -0.00000 0.00000 2.16315 A42 1.93167 0.00000 0.00000 0.00000 0.00000 1.93167 A43 2.11000 -0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24122 -0.00000 -0.00000 -0.00000 -0.00000 2.24122 A45 1.98841 0.00000 0.00000 -0.00000 0.00000 1.98841 A46 2.08392 0.00000 0.00000 -0.00000 0.00000 2.08392 A47 2.21080 -0.00000 -0.00000 0.00000 -0.00000 2.21080 A48 2.11830 -0.00000 0.00000 -0.00000 -0.00000 2.11830 A49 2.09344 0.00000 -0.00000 0.00000 0.00000 2.09344 A50 2.07144 0.00000 0.00000 0.00000 0.00000 2.07144 A51 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A52 2.09641 0.00000 -0.00000 0.00000 -0.00000 2.09641 A53 2.07621 -0.00000 0.00000 -0.00000 0.00000 2.07621 A54 2.09354 -0.00000 0.00000 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A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13692 -0.00000 -0.00000 0.00000 0.00000 2.13692 A75 2.06377 -0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 0.00000 -0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A78 2.07922 -0.00000 0.00000 -0.00000 -0.00000 2.07922 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07833 0.00000 -0.00000 0.00000 0.00000 2.07833 A81 2.08230 -0.00000 -0.00000 -0.00000 -0.00000 2.08230 A82 2.05062 0.00000 0.00000 -0.00000 0.00000 2.05062 A83 2.15023 0.00000 -0.00000 0.00000 0.00000 2.15023 A84 3.13963 -0.00000 -0.00000 0.00000 0.00000 3.13963 A85 3.14451 -0.00000 0.00000 -0.00000 -0.00000 3.14451 D1 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D2 3.13233 0.00000 0.00000 0.00000 0.00000 3.13233 D3 0.00741 -0.00000 -0.00000 0.00000 0.00000 0.00741 D4 -3.11018 -0.00000 -0.00000 0.00000 0.00000 -3.11018 D5 1.16545 -0.00000 -0.00000 -0.00000 -0.00000 1.16544 D6 -0.95004 0.00000 -0.00000 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0.00909 D25 -3.13284 -0.00000 -0.00000 0.00000 -0.00000 -3.13284 D26 -0.00680 -0.00000 -0.00000 -0.00000 -0.00000 -0.00680 D27 -3.13937 -0.00000 -0.00000 -0.00000 -0.00000 -3.13937 D28 0.01285 0.00000 0.00000 0.00000 0.00000 0.01286 D29 -3.13896 0.00000 0.00000 0.00000 0.00000 -3.13896 D30 0.90718 0.00000 0.00000 -0.00000 -0.00000 0.90718 D31 3.02784 -0.00000 0.00000 -0.00000 -0.00000 3.02784 D32 -1.13748 0.00000 0.00000 -0.00000 -0.00000 -1.13748 D33 3.03722 0.00000 0.00000 -0.00000 -0.00000 3.03722 D34 -1.12530 0.00000 0.00000 -0.00000 -0.00000 -1.12530 D35 0.99256 0.00000 0.00000 -0.00000 -0.00000 0.99256 D36 -1.15163 0.00000 0.00000 -0.00000 -0.00000 -1.15163 D37 0.96903 -0.00000 0.00000 -0.00000 -0.00000 0.96903 D38 3.08689 0.00000 0.00000 -0.00000 -0.00000 3.08689 D39 -1.01873 0.00000 0.00000 0.00000 0.00000 -1.01873 D40 1.10891 0.00000 -0.00000 0.00000 0.00000 1.10891 D41 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D42 -3.13538 0.00000 -0.00000 0.00000 0.00000 -3.13538 D43 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0.00000 0.00000 -1.11102 D62 0.98588 0.00000 -0.00000 0.00000 0.00000 0.98588 D63 2.35594 -0.00000 0.00000 -0.00000 0.00000 2.35594 D64 -0.79547 0.00000 0.00000 -0.00000 0.00000 -0.79547 D65 -1.78607 -0.00000 0.00000 -0.00000 0.00000 -1.78607 D66 1.34571 0.00000 0.00000 -0.00000 0.00000 1.34571 D67 0.29467 0.00000 0.00000 -0.00000 0.00000 0.29467 D68 -2.85674 0.00000 0.00000 -0.00000 0.00000 -2.85674 D69 -0.01286 -0.00000 -0.00000 -0.00000 -0.00000 -0.01286 D70 3.13984 -0.00000 -0.00000 -0.00000 -0.00000 3.13984 D71 3.10246 0.00000 -0.00000 -0.00000 -0.00000 3.10246 D72 -0.02803 -0.00000 -0.00000 -0.00000 -0.00000 -0.02804 D73 2.88350 -0.00000 -0.00000 -0.00000 -0.00000 2.88350 D74 -0.25865 -0.00000 -0.00000 -0.00000 -0.00000 -0.25865 D75 -0.26974 -0.00000 -0.00000 -0.00000 -0.00000 -0.26974 D76 2.87129 -0.00000 -0.00000 -0.00000 -0.00000 2.87129 D77 3.12911 0.00000 0.00000 0.00000 0.00000 3.12911 D78 -0.03346 0.00000 -0.00000 0.00000 -0.00000 -0.03346 D79 -0.01192 0.00000 -0.00000 0.00000 -0.00000 -0.01192 D80 3.10869 -0.00000 -0.00000 0.00000 -0.00000 3.10869 D81 -3.13227 -0.00000 0.00000 -0.00000 -0.00000 -3.13227 D82 0.00290 -0.00000 -0.00000 0.00000 -0.00000 0.00290 D83 0.00877 -0.00000 0.00000 -0.00000 0.00000 0.00877 D84 -3.13924 -0.00000 0.00000 0.00000 0.00000 -3.13924 D85 0.00640 -0.00000 -0.00000 0.00000 0.00000 0.00640 D86 3.13809 -0.00000 -0.00000 0.00000 -0.00000 3.13809 D87 -3.11446 0.00000 0.00000 0.00000 0.00000 -3.11446 D88 0.01724 0.00000 0.00000 -0.00000 0.00000 0.01724 D89 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D90 0.00244 0.00000 0.00000 -0.00000 0.00000 0.00244 D91 0.00945 -0.00000 0.00000 -0.00000 0.00000 0.00945 D92 -3.12933 0.00000 0.00000 -0.00000 0.00000 -3.12933 D93 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D94 -0.00081 0.00000 -0.00000 0.00000 0.00000 -0.00081 D95 -0.00555 0.00000 0.00000 -0.00000 0.00000 -0.00555 D96 3.13796 0.00000 -0.00000 -0.00000 -0.00000 3.13796 D97 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D98 -3.13527 -0.00000 -0.00000 -0.00000 -0.00000 -3.13527 D99 3.13953 -0.00000 -0.00000 0.00000 -0.00000 3.13953 D100 0.00440 0.00000 -0.00000 -0.00000 -0.00000 0.00440 D101 -3.10853 0.00000 0.00000 -0.00000 0.00000 -3.10853 D102 0.02069 0.00000 0.00000 0.00000 0.00000 0.02069 D103 -0.00112 0.00000 0.00000 -0.00000 0.00000 -0.00112 D104 3.12810 0.00000 0.00000 0.00000 0.00000 3.12810 D105 -0.02575 -0.00000 0.00000 -0.00000 -0.00000 -0.02575 D106 3.10602 -0.00000 -0.00000 0.00000 -0.00000 3.10602 D107 -3.13252 0.00000 0.00000 -0.00000 -0.00000 -3.13252 D108 -0.00074 -0.00000 -0.00000 0.00000 -0.00000 -0.00074 D109 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D110 0.00229 0.00000 0.00000 0.00000 0.00000 0.00229 D111 0.01289 0.00000 0.00000 -0.00000 0.00000 0.01289 D112 -3.12686 0.00000 0.00000 -0.00000 0.00000 -3.12686 D113 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D115 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D116 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D117 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14122 -0.00000 -0.00000 0.00000 0.00000 3.14122 D119 -3.13997 -0.00000 0.00000 0.00000 0.00000 -3.13997 D120 0.00161 -0.00000 -0.00000 0.00000 0.00000 0.00161 D121 3.13344 -0.00000 -0.00000 0.00000 0.00000 3.13344 D122 0.00150 0.00000 0.00000 0.00000 0.00000 0.00150 D123 -0.00814 -0.00000 -0.00000 0.00000 0.00000 -0.00814 D124 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.678033D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012844 7.924358 6.660124 2 9 0 -2.047338 10.794595 2.836739 3 9 0 2.376563 9.523804 -0.064618 4 8 0 1.081046 8.395012 4.428874 5 7 0 1.118295 11.148965 5.103255 6 7 0 2.119165 10.854301 5.977002 7 7 0 2.779825 12.463093 4.512594 8 7 0 -0.512589 7.355227 6.483317 9 7 0 3.788965 4.320003 12.032128 10 6 0 3.084715 11.670545 5.580857 11 6 0 1.538780 12.101050 4.236756 12 6 0 -0.117567 10.395736 5.122927 13 6 0 -0.068496 9.165838 4.163052 14 6 0 -1.364871 8.293868 4.347392 15 6 0 -1.341907 7.065308 3.418089 16 6 0 -1.496077 7.845192 5.780782 17 6 0 -2.218993 7.247914 8.040322 18 6 0 -0.892248 7.016370 7.771539 19 6 0 2.999880 4.781365 11.312379 20 6 0 0.106376 6.451580 8.694451 21 6 0 -0.134395 6.378055 10.077391 22 6 0 0.807485 5.830399 10.936995 23 6 0 2.025035 5.346971 10.427794 24 6 0 2.280088 5.425270 9.048964 25 6 0 1.329627 5.971720 8.196312 26 6 0 0.045854 9.656481 2.720276 27 6 0 1.172543 9.349260 1.951802 28 6 0 1.280203 9.835472 0.654517 29 6 0 0.300906 10.631980 0.073374 30 6 0 -0.828013 10.946911 0.829180 31 6 0 -0.932500 10.457545 2.123320 32 1 0 4.041267 11.700761 6.083785 33 1 0 0.914576 12.485588 3.442678 34 1 0 0.968408 8.011562 5.318401 35 1 0 -2.228175 8.916164 4.099642 36 1 0 -2.765656 7.040905 8.948200 37 1 0 -1.058003 6.769544 10.490728 38 1 0 0.614163 5.780902 12.003033 39 1 0 3.220605 5.055705 8.655092 40 1 0 1.525108 6.026225 7.131984 41 1 0 1.961839 8.743130 2.375061 42 1 0 0.426983 10.992434 -0.940759 43 1 0 -1.626485 11.563839 0.433152 44 1 0 -0.946146 11.052346 4.852957 45 1 0 -0.255046 10.056689 6.149954 46 1 0 -0.444974 6.473761 3.611345 47 1 0 -2.223085 6.440154 3.585298 48 1 0 -1.332255 7.379116 2.371520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877370 0.000000 3 F 8.765049 5.440927 0.000000 4 O 4.686142 4.252021 4.810821 0.000000 5 N 5.467014 3.909464 5.561592 2.835566 0.000000 6 N 5.948843 5.217717 6.191741 3.085854 1.360883 7 N 7.665964 5.375303 5.454623 4.409324 2.199203 8 N 2.570300 5.242351 7.478327 2.800279 4.353941 9 N 9.386928 12.670358 13.244082 9.041460 10.088433 10 C 7.237331 5.885189 6.081231 4.008849 2.089727 11 C 6.635868 4.065356 5.083886 3.739137 1.354287 12 C 4.105278 3.018238 5.821647 2.433368 1.447445 13 C 4.055345 2.885789 4.896902 1.409355 2.495045 14 C 2.863752 3.000246 5.914128 2.449364 3.858630 15 C 3.747104 3.839686 5.656896 2.942873 5.056544 16 C 1.755019 4.203601 7.209978 2.961676 4.267189 17 C 1.729948 6.299658 9.591082 5.024804 5.914563 18 C 2.560588 6.321509 8.853119 4.119218 5.314166 19 C 8.226465 11.552914 12.341609 8.007685 9.090650 20 C 4.004634 7.603490 9.555815 4.787699 5.998841 21 C 4.728027 8.694379 10.911507 6.119735 7.005201 22 C 6.105015 9.920052 11.710625 7.000552 7.900397 23 C 6.798418 10.192397 11.298682 6.794757 7.926918 24 C 6.321956 9.281596 9.993231 5.621593 7.048338 25 C 5.002971 7.961724 9.052974 4.486394 6.034528 26 C 5.279988 2.385439 3.633930 2.362675 3.009356 27 C 6.458800 3.638645 2.355012 2.656096 3.629536 28 C 7.625610 4.093231 1.347701 4.044794 4.641417 29 C 7.854770 3.629997 2.357000 4.958126 5.122021 30 C 6.921648 2.353773 3.618482 4.807753 4.700708 31 C 5.597093 1.365809 4.075395 3.691068 3.682911 32 H 8.022086 6.959566 6.731512 4.735992 3.132041 33 H 6.825057 3.464038 4.817748 4.211070 2.141397 34 H 4.202165 4.795691 5.765993 0.975183 3.148342 35 H 2.855775 2.270712 6.238101 3.366146 4.146264 36 H 2.465134 7.208060 10.669493 6.087284 6.837019 37 H 4.452923 8.704216 11.436675 6.630517 7.276020 38 H 6.804135 10.781542 12.757099 8.026172 8.756551 39 H 7.145974 9.723133 9.834107 5.795654 7.359557 40 H 4.941514 7.344989 8.046683 3.621484 5.524827 41 H 6.616616 4.527158 2.594896 2.261664 3.733986 42 H 8.889258 4.520054 2.593330 6.000613 6.085435 43 H 7.344589 2.558532 4.520389 5.773906 5.432845 44 H 4.161898 2.311752 6.128571 3.369092 2.081802 45 H 3.523146 3.838517 6.769803 2.740151 2.043211 46 H 4.241843 4.673028 5.547661 2.586174 5.150450 47 H 3.504445 4.421808 6.632311 3.930697 5.970086 48 H 4.638296 3.520407 4.928467 3.329981 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407494 6.388586 0.000000 9 N 9.063655 11.129765 7.648873 0.000000 10 C 1.324943 1.364652 5.690079 9.805373 0.000000 11 C 2.218036 1.321875 5.637196 11.241701 2.093288 12 C 2.437765 3.611281 3.354310 9.995628 3.476989 13 C 3.305629 4.371156 2.976433 10.014214 4.269247 14 C 4.620601 5.881177 2.483869 10.070194 5.720333 15 C 5.734416 6.879150 3.188643 10.395394 6.743942 16 C 4.707783 6.420019 1.304174 8.912798 5.971345 17 C 6.006907 8.039350 2.312487 7.784777 7.330618 18 C 5.197950 7.332914 1.385093 6.880173 6.502051 19 C 8.131572 10.261309 6.502464 1.163422 8.962051 20 C 5.551558 7.795739 2.467551 5.407881 6.767759 21 C 6.475222 8.745704 3.743697 4.842451 7.654538 22 C 7.180643 9.442229 4.889064 3.517078 8.245078 23 C 7.081603 9.284314 5.102111 2.596151 8.037619 24 C 6.239970 8.388048 4.255153 3.521022 7.188787 25 C 5.421098 7.603340 2.870924 4.846648 6.511340 26 C 4.042234 4.308604 4.446133 11.366595 4.634010 27 C 4.400395 4.340157 5.229767 11.565123 4.713258 28 C 5.483678 4.902858 6.583360 12.890474 5.558110 29 C 6.181287 5.404136 7.244739 13.964935 6.257841 30 C 5.932495 5.374275 6.705888 13.810808 6.197702 31 C 4.931626 4.848939 5.367520 12.575616 5.437274 32 H 2.102944 2.154305 6.307209 9.482723 1.081130 33 H 3.245756 2.150437 6.132120 12.194981 3.153666 34 H 3.136744 4.873057 1.995283 8.164391 4.235068 35 H 5.116661 6.150715 3.325908 10.966085 6.165016 36 H 6.872516 8.934600 3.354215 7.738022 8.185317 37 H 6.866830 9.104038 4.086545 5.645287 8.080146 38 H 8.019816 10.268809 5.849387 3.494917 9.057365 39 H 6.481439 8.498469 4.892969 3.502665 7.295581 40 H 4.999721 7.061784 2.517782 5.661065 6.057782 41 H 4.178011 4.367639 4.992677 10.777819 4.484165 42 H 7.123060 6.118640 8.320394 14.970640 7.074945 43 H 6.728122 6.071744 7.453702 14.708383 6.978945 44 H 3.270906 3.998614 4.063832 10.921823 4.142445 45 H 2.510573 4.205017 2.734109 9.157705 3.752654 46 H 5.600025 6.861755 3.004959 9.668221 6.583635 47 H 6.637777 7.884465 3.487359 10.582473 7.714402 48 H 6.081835 6.880423 4.192767 11.353961 6.944482 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347273 1.560902 0.000000 14 C 4.789371 2.564190 1.573182 0.000000 15 C 5.858948 3.936652 2.566861 1.540614 0.000000 16 C 5.450386 2.972934 2.529653 1.507690 2.492851 17 C 7.220866 4.778699 4.830765 3.932082 4.708255 18 C 6.652711 4.362956 4.280182 3.685126 4.376884 19 C 10.284797 8.919022 8.930364 8.938667 9.294478 20 C 7.337529 5.325626 5.285011 4.945251 5.505832 21 C 8.346568 6.378774 6.538767 6.165817 6.802698 22 C 9.205926 7.449927 7.601237 7.362790 7.916997 23 C 9.175128 7.630360 7.629784 7.559561 7.963979 24 C 8.262743 6.772595 6.586336 6.604495 6.893136 25 C 7.300035 5.577812 5.331446 5.240885 5.582512 26 C 3.241058 2.519113 1.528205 2.548405 3.021093 27 C 3.595482 3.579878 2.542331 3.645707 3.699850 28 C 4.246427 4.715331 3.818013 4.796905 4.710265 29 C 4.585220 5.072367 4.360217 5.148671 5.158207 30 C 4.306428 4.386888 3.855358 4.438994 4.693972 31 C 3.643480 3.108951 2.564277 3.132880 3.653944 32 H 3.135951 4.463434 5.196653 6.621806 7.587616 33 H 1.080769 2.873333 3.536398 4.856430 5.871266 34 H 4.268395 2.627135 1.934517 2.542980 3.137537 35 H 4.934800 2.773249 2.174988 1.092669 2.162326 36 H 8.144381 5.735850 5.889622 4.969863 5.710498 37 H 8.618608 6.545760 6.838189 6.337058 7.084512 38 H 10.055558 8.316729 8.566744 8.297012 8.898155 39 H 8.484522 7.220492 6.920245 7.075915 7.230575 40 H 6.729490 5.082058 4.605572 4.609570 4.805464 41 H 3.862708 3.821753 2.738221 3.893447 3.849380 42 H 5.410340 6.117260 5.443422 6.201414 6.127874 43 H 4.977440 5.063131 4.699989 5.107096 5.406257 44 H 2.766648 1.091129 2.192066 2.835512 4.255813 45 H 3.325290 1.090246 2.185450 2.754719 4.194366 46 H 5.999400 4.215917 2.773697 2.168125 1.091679 47 H 6.828014 4.737525 3.522132 2.180270 1.093276 48 H 5.832548 4.259777 2.828259 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758816 6.635274 5.716770 0.000000 20 C 3.605479 2.543497 1.472415 4.244471 0.000000 21 C 4.739991 3.041686 2.509730 3.728041 1.405667 22 C 5.996026 4.422628 3.783614 2.459264 2.430314 23 C 6.343033 5.227369 4.284056 1.432732 2.811742 24 C 5.549455 4.957935 3.771887 2.460846 2.429818 25 C 4.162846 3.774349 2.491678 3.730491 1.405259 26 C 3.876211 6.263674 5.776286 10.311026 6.779809 27 C 4.903554 7.279302 6.601142 10.574745 7.415967 28 C 6.160157 8.572628 7.957316 11.920206 8.801655 29 C 6.600745 9.015212 8.588247 12.954898 9.583138 30 C 5.880929 8.223014 7.978071 12.750065 9.107335 31 C 4.529794 6.853299 6.614051 11.494408 7.765743 32 H 6.754214 7.927594 7.009394 8.735029 7.060654 33 H 5.728112 7.641389 7.205276 11.208736 8.040122 34 H 2.512999 4.260462 3.235789 7.105548 3.817637 35 H 2.123483 4.279264 4.344737 9.821033 5.712843 36 H 3.505887 1.079785 2.212417 6.628443 2.942832 37 H 4.851033 2.753403 2.735396 4.592862 2.164138 38 H 6.887003 5.087433 4.658454 2.677260 3.413850 39 H 6.187890 5.896859 4.641167 2.680514 3.412981 40 H 3.776499 4.041769 2.689429 4.604382 2.152912 41 H 4.935829 7.197930 6.344248 9.831010 6.973422 42 H 7.666968 10.083770 9.667139 13.976286 10.656425 43 H 6.514790 8.766260 8.664324 13.629483 9.868488 44 H 3.383655 5.123781 4.980976 9.829570 6.085386 45 H 2.562648 3.914051 3.504155 8.066859 4.427403 46 H 2.773462 4.833455 4.219205 8.604484 5.112968 47 H 2.706071 4.527663 4.430324 9.473053 5.615155 48 H 3.444870 5.739236 5.430045 10.269112 6.550529 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056532 9.095794 9.049579 7.933930 6.724025 27 C 8.749934 9.656570 9.412094 8.184990 7.101152 28 C 10.136340 11.045064 10.780462 9.535009 8.474060 29 C 10.879601 11.888232 11.752359 10.563531 9.421168 30 C 10.338518 11.446461 11.473125 10.378518 9.147817 31 C 8.974767 10.105389 10.189665 9.143798 7.881692 32 H 7.855968 8.274790 7.956522 7.160714 6.681143 33 H 9.078641 10.023364 10.049121 9.118287 8.074639 34 H 5.150971 6.029259 5.858532 4.725093 3.545956 35 H 6.823445 8.092378 8.418696 7.550269 6.173363 36 H 2.939043 4.264735 5.292384 5.299052 4.298818 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150587 1.084555 2.158757 3.410030 3.878070 39 H 3.876540 3.410334 2.157938 1.084567 2.150665 40 H 3.398993 3.877041 3.402011 2.146149 1.083502 41 H 8.325482 9.117195 8.739817 7.459923 6.478222 42 H 11.958564 12.956559 12.793319 11.585416 10.464626 43 H 11.051246 12.211768 12.323795 11.277214 10.013843 44 H 7.057099 8.207282 8.512228 7.725221 6.493837 45 H 5.382534 6.473505 6.758708 6.023388 4.835881 46 H 6.474208 7.459740 7.337205 6.171952 4.941981 47 H 6.820099 7.975187 8.127813 7.152636 5.839747 48 H 7.862407 8.963503 8.961282 7.839311 6.557025 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608529 5.552695 6.370223 7.159444 7.203405 33 H 3.046373 3.482213 3.864019 3.894183 3.497787 34 H 3.210471 3.628374 5.017538 5.901056 5.656545 35 H 2.760784 4.045451 5.002273 5.054810 4.096377 36 H 7.316615 8.353891 9.641771 10.052967 9.215738 37 H 8.362585 9.194755 10.564950 11.193136 10.528475 38 H 10.075349 10.680459 12.069464 12.882074 12.394454 39 H 8.152805 8.219688 9.519482 10.642620 10.599175 40 H 5.901705 6.164507 7.518505 8.516784 8.335206 41 H 2.150438 1.081448 2.148979 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735110 3.975681 4.905539 4.957445 4.026891 45 H 3.466034 4.490316 5.710145 6.129018 5.425073 46 H 3.341351 3.693094 4.797934 5.510386 5.281688 47 H 4.030026 4.760410 5.691282 6.022918 5.463815 48 H 2.684624 3.214288 3.975767 4.304627 3.919468 31 32 33 34 35 31 C 0.000000 32 H 6.478366 0.000000 33 H 3.043905 4.167445 0.000000 34 H 4.450261 4.861940 4.851613 0.000000 35 H 2.821432 7.141198 4.800966 3.538619 0.000000 36 H 7.849387 8.732315 8.573183 5.297249 5.226279 37 H 9.144978 8.351084 9.286509 5.692268 6.842753 38 H 11.039559 9.045842 10.877626 7.055893 8.965062 39 H 9.438866 7.172299 9.364305 4.994295 8.083593 40 H 7.124826 6.295247 7.463719 2.746008 5.624409 41 H 3.373394 5.179405 4.030206 3.191449 4.534351 42 H 3.394537 7.931519 4.656369 6.953835 6.063530 43 H 2.135925 8.004488 4.045227 6.574025 4.562386 44 H 2.793724 5.177805 2.739591 3.623331 2.602759 45 H 4.102853 4.600615 3.820591 2.524057 3.065585 46 H 4.280471 7.318528 6.165946 2.697503 3.063262 47 H 4.465694 8.553277 6.812675 3.957095 2.528874 48 H 3.114182 7.831492 5.680818 3.791721 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317134 0.000000 38 H 4.726815 2.461832 0.000000 39 H 6.313655 4.961178 4.304435 0.000000 40 H 4.768529 4.301878 4.961564 2.477191 0.000000 41 H 8.273628 8.881359 10.163112 7.390560 5.495509 42 H 11.117510 12.276680 13.954814 11.624518 9.541398 43 H 9.708794 11.156311 13.127262 11.552073 9.245110 44 H 6.014423 7.080915 9.019216 8.232724 6.046731 45 H 4.819574 5.503852 7.300439 6.585264 4.514196 46 H 5.847156 6.912973 8.486592 6.394273 4.059114 47 H 5.423652 7.010769 8.907460 7.566589 5.176801 48 H 6.739565 8.146676 9.955344 8.100003 5.714618 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464171 5.954512 4.501019 0.000000 45 H 4.570539 7.184635 6.069116 1.775148 0.000000 46 H 3.531456 6.473049 6.116026 4.770347 4.395222 47 H 4.927673 6.944876 6.045172 4.950743 4.850769 48 H 3.565333 5.207895 4.621228 4.449632 4.754612 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319811 0.0727031 0.0650475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2304516509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1718124764 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000004 -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. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000092 -0.000000532 -0.000000402 2 9 -0.000000013 -0.000000322 -0.000000267 3 9 0.000000566 0.000000404 0.000000270 4 8 0.000000161 0.000000140 0.000000080 5 7 -0.000000392 0.000000238 0.000000043 6 7 -0.000000352 0.000000200 0.000000387 7 7 -0.000000565 0.000000351 0.000000355 8 7 0.000000067 -0.000000159 -0.000000083 9 7 -0.000000177 0.000000408 0.000000383 10 6 -0.000000516 0.000000457 0.000000374 11 6 -0.000000337 0.000000232 0.000000190 12 6 -0.000000258 -0.000000107 -0.000000034 13 6 0.000000087 -0.000000060 -0.000000013 14 6 0.000000186 -0.000000256 -0.000000260 15 6 0.000000477 -0.000000218 -0.000000242 16 6 0.000000058 -0.000000311 -0.000000224 17 6 -0.000000098 -0.000000439 -0.000000331 18 6 -0.000000080 -0.000000225 -0.000000209 19 6 -0.000000067 0.000000251 0.000000378 20 6 -0.000000100 -0.000000086 -0.000000076 21 6 -0.000000303 -0.000000121 -0.000000182 22 6 -0.000000412 0.000000035 0.000000058 23 6 -0.000000127 0.000000167 0.000000169 24 6 0.000000029 0.000000253 0.000000060 25 6 -0.000000038 0.000000157 0.000000069 26 6 0.000000157 0.000000012 -0.000000025 27 6 0.000000319 0.000000191 0.000000123 28 6 0.000000400 0.000000224 0.000000142 29 6 0.000000370 0.000000090 0.000000022 30 6 0.000000217 -0.000000112 -0.000000095 31 6 0.000000123 -0.000000135 -0.000000127 32 1 -0.000000567 0.000000554 0.000000536 33 1 -0.000000335 0.000000104 0.000000173 34 1 0.000000093 0.000000095 0.000000063 35 1 0.000000103 -0.000000352 -0.000000320 36 1 -0.000000208 -0.000000521 -0.000000446 37 1 -0.000000348 -0.000000311 -0.000000197 38 1 -0.000000403 -0.000000076 0.000000034 39 1 0.000000173 0.000000367 0.000000308 40 1 0.000000180 0.000000147 0.000000118 41 1 0.000000370 0.000000293 0.000000222 42 1 0.000000432 0.000000119 0.000000053 43 1 0.000000173 -0.000000219 -0.000000199 44 1 -0.000000313 -0.000000167 -0.000000127 45 1 -0.000000329 -0.000000107 -0.000000031 46 1 0.000000560 -0.000000091 -0.000000127 47 1 0.000000558 -0.000000361 -0.000000357 48 1 0.000000572 -0.000000204 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000572 RMS 0.000000275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000025 Search for a local minimum. Step number 34 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 24 27 28 29 30 34 DE= 1.68D-11 DEPred=-1.68D-12 R=-1.00D+01 Trust test=-1.00D+01 RLast= 6.88D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00106 0.00222 0.00245 0.00318 0.00474 Eigenvalues --- 0.00707 0.00934 0.01022 0.01465 0.01556 Eigenvalues --- 0.01734 0.01828 0.01963 0.02019 0.02065 Eigenvalues --- 0.02086 0.02094 0.02106 0.02126 0.02147 Eigenvalues --- 0.02155 0.02164 0.02184 0.02194 0.02203 Eigenvalues --- 0.02217 0.02218 0.02243 0.02313 0.02348 Eigenvalues --- 0.02436 0.02874 0.03383 0.04152 0.04530 Eigenvalues --- 0.04614 0.04813 0.05204 0.05401 0.05508 Eigenvalues --- 0.05609 0.05757 0.06195 0.06923 0.07293 Eigenvalues --- 0.07682 0.07716 0.08426 0.09785 0.12976 Eigenvalues --- 0.13845 0.15415 0.15746 0.15892 0.15967 Eigenvalues --- 0.15990 0.15998 0.16009 0.16009 0.16044 Eigenvalues --- 0.16056 0.16132 0.16208 0.17421 0.18551 Eigenvalues --- 0.18946 0.19263 0.19591 0.21391 0.22067 Eigenvalues --- 0.22517 0.22803 0.23000 0.23564 0.23834 Eigenvalues --- 0.23984 0.24181 0.24665 0.24966 0.25022 Eigenvalues --- 0.25100 0.25217 0.25787 0.25824 0.26020 Eigenvalues --- 0.27255 0.28196 0.28553 0.29808 0.30123 Eigenvalues --- 0.31855 0.32072 0.34184 0.34329 0.34440 Eigenvalues --- 0.34510 0.34859 0.35013 0.35134 0.35407 Eigenvalues --- 0.35417 0.35444 0.35523 0.35569 0.35612 Eigenvalues --- 0.35797 0.35899 0.36103 0.36698 0.37909 Eigenvalues --- 0.38481 0.39403 0.40439 0.41796 0.42738 Eigenvalues --- 0.43017 0.44464 0.44898 0.45090 0.46081 Eigenvalues --- 0.46227 0.46508 0.46682 0.47059 0.47187 Eigenvalues --- 0.47457 0.48550 0.49925 0.51698 0.52155 Eigenvalues --- 0.52751 0.53682 0.55555 0.59109 0.61144 Eigenvalues --- 0.64001 0.79550 1.28186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.51772353D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06184130D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00000 0.00000 -0.00000 -0.00000 3.31650 R2 3.26913 -0.00000 0.00000 0.00000 0.00000 3.26913 R3 2.58101 -0.00000 0.00000 -0.00000 -0.00000 2.58100 R4 2.54678 0.00000 0.00000 0.00000 0.00000 2.54678 R5 2.66329 -0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84283 -0.00000 0.00000 -0.00000 -0.00000 1.84283 R7 2.57170 0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55923 -0.00000 0.00000 0.00000 0.00000 2.55923 R9 2.73527 0.00000 0.00000 0.00000 0.00000 2.73528 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57882 0.00000 0.00000 -0.00000 -0.00000 2.57882 R12 2.49798 -0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.46453 0.00000 0.00000 0.00000 0.00000 2.46453 R14 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.04304 0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R18 2.94968 0.00000 0.00000 -0.00000 -0.00000 2.94968 R19 2.06194 0.00000 0.00000 0.00000 0.00000 2.06194 R20 2.06027 0.00000 0.00000 -0.00000 -0.00000 2.06027 R21 2.97288 0.00000 0.00000 -0.00000 -0.00000 2.97288 R22 2.88789 -0.00000 0.00000 -0.00000 -0.00000 2.88789 R23 2.91134 -0.00000 0.00000 -0.00000 -0.00000 2.91134 R24 2.84912 0.00000 0.00000 -0.00000 -0.00000 2.84912 R25 2.06485 0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R27 2.06599 0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59527 -0.00000 0.00000 0.00000 0.00000 2.59527 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78246 -0.00000 0.00000 -0.00000 -0.00000 2.78246 R32 2.70747 0.00000 0.00000 -0.00000 -0.00000 2.70747 R33 2.65633 -0.00000 0.00000 -0.00000 -0.00000 2.65633 R34 2.65555 -0.00000 0.00000 -0.00000 -0.00000 2.65555 R35 2.62256 0.00000 0.00000 0.00000 0.00000 2.62256 R36 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05030 R37 2.65600 0.00000 0.00000 0.00000 0.00000 2.65600 R38 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R39 2.65394 0.00000 0.00000 0.00000 0.00000 2.65394 R40 2.62461 0.00000 0.00000 -0.00000 -0.00000 2.62461 R41 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 R43 2.64181 0.00000 0.00000 -0.00000 -0.00000 2.64181 R44 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R45 2.62593 0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62609 R48 2.63539 0.00000 0.00000 0.00000 0.00000 2.63539 R49 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62202 -0.00000 0.00000 0.00000 0.00000 2.62202 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 -0.00000 0.00000 0.00000 0.00000 1.55631 A2 1.86805 -0.00000 0.00000 0.00000 0.00000 1.86805 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10197 -0.00000 0.00000 -0.00000 -0.00000 2.10197 A5 2.26482 -0.00000 0.00000 0.00000 0.00000 2.26482 A6 1.78299 -0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78651 0.00000 0.00000 0.00000 0.00000 1.78651 A8 1.96732 -0.00000 0.00000 -0.00000 -0.00000 1.96732 A9 2.01421 0.00000 0.00000 -0.00000 -0.00000 2.01421 A10 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14790 A12 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A13 2.14231 -0.00000 0.00000 0.00000 0.00000 2.14231 A14 2.21194 0.00000 0.00000 -0.00000 -0.00000 2.21194 A15 1.95501 0.00000 0.00000 0.00000 0.00000 1.95501 A16 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90907 A17 1.85699 -0.00000 0.00000 -0.00000 -0.00000 1.85699 A18 1.92397 -0.00000 0.00000 0.00000 0.00000 1.92397 A19 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A20 1.90124 0.00000 0.00000 -0.00000 -0.00000 1.90124 A21 1.91836 0.00000 0.00000 -0.00000 -0.00000 1.91836 A22 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A23 1.86778 -0.00000 0.00000 -0.00000 -0.00000 1.86778 A24 1.91640 -0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92630 0.00000 0.00000 -0.00000 -0.00000 1.92630 A29 1.88476 -0.00000 0.00000 -0.00000 -0.00000 1.88476 A30 1.91501 -0.00000 0.00000 -0.00000 -0.00000 1.91501 A31 1.90622 0.00000 0.00000 0.00000 0.00000 1.90622 A32 1.89261 0.00000 0.00000 -0.00000 -0.00000 1.89261 A33 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A35 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A36 1.90211 0.00000 0.00000 -0.00000 -0.00000 1.90211 A37 1.89434 0.00000 0.00000 -0.00000 -0.00000 1.89434 A38 1.89425 0.00000 0.00000 -0.00000 -0.00000 1.89425 A39 1.98098 -0.00000 0.00000 0.00000 0.00000 1.98098 A40 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A41 2.16315 -0.00000 0.00000 -0.00000 -0.00000 2.16314 A42 1.93167 0.00000 0.00000 -0.00000 -0.00000 1.93167 A43 2.11000 -0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24122 0.00000 0.00000 0.00000 0.00000 2.24122 A45 1.98841 0.00000 0.00000 0.00000 0.00000 1.98841 A46 2.08392 -0.00000 0.00000 0.00000 0.00000 2.08392 A47 2.21080 -0.00000 0.00000 -0.00000 -0.00000 2.21080 A48 2.11830 -0.00000 0.00000 -0.00000 -0.00000 2.11830 A49 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A50 2.07144 0.00000 0.00000 0.00000 0.00000 2.07144 A51 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A52 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A53 2.07621 -0.00000 0.00000 -0.00000 -0.00000 2.07621 A54 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A55 2.10117 0.00000 0.00000 0.00000 0.00000 2.10118 A56 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A57 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A58 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A59 2.08730 -0.00000 0.00000 -0.00000 -0.00000 2.08730 A60 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A61 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A64 2.08068 -0.00000 0.00000 0.00000 0.00000 2.08068 A65 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13486 0.00000 0.00000 0.00000 0.00000 2.13486 A68 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 A69 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13692 -0.00000 0.00000 -0.00000 -0.00000 2.13692 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07833 -0.00000 0.00000 0.00000 0.00000 2.07833 A81 2.08230 0.00000 0.00000 0.00000 0.00000 2.08230 A82 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 A83 2.15023 -0.00000 0.00000 -0.00000 -0.00000 2.15023 A84 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 A85 3.14451 0.00000 0.00000 0.00000 0.00000 3.14451 D1 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D2 3.13233 -0.00000 0.00000 0.00000 0.00000 3.13233 D3 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D4 -3.11018 0.00000 0.00000 0.00000 0.00000 -3.11018 D5 1.16544 0.00000 0.00000 0.00001 0.00001 1.16545 D6 -0.95004 0.00000 0.00000 0.00000 0.00000 -0.95004 D7 -3.04872 0.00000 0.00000 0.00001 0.00001 -3.04872 D8 0.01089 0.00000 0.00000 0.00000 0.00000 0.01089 D9 3.06182 0.00000 0.00000 0.00000 0.00000 3.06182 D10 -0.01325 0.00000 0.00000 -0.00000 -0.00000 -0.01325 D11 3.12866 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-0.00000 -3.13997 D120 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D121 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D122 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00150 D123 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.075015D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012840 7.924366 6.660127 2 9 0 -2.047340 10.794593 2.836736 3 9 0 2.376566 9.523802 -0.064616 4 8 0 1.081048 8.395016 4.428876 5 7 0 1.118292 11.148970 5.103254 6 7 0 2.119158 10.854314 5.977008 7 7 0 2.779822 12.463098 4.512593 8 7 0 -0.512588 7.355227 6.483317 9 7 0 3.788963 4.319989 12.032124 10 6 0 3.084709 11.670557 5.580862 11 6 0 1.538779 12.101051 4.236751 12 6 0 -0.117570 10.395739 5.122926 13 6 0 -0.068495 9.165840 4.163053 14 6 0 -1.364870 8.293868 4.347393 15 6 0 -1.341904 7.065308 3.418091 16 6 0 -1.496076 7.845193 5.780783 17 6 0 -2.218990 7.247921 8.040324 18 6 0 -0.892247 7.016372 7.771540 19 6 0 2.999878 4.781354 11.312375 20 6 0 0.106377 6.451580 8.694450 21 6 0 -0.134391 6.378059 10.077391 22 6 0 0.807488 5.830399 10.936995 23 6 0 2.025035 5.346964 10.427792 24 6 0 2.280084 5.425259 9.048961 25 6 0 1.329625 5.971712 8.196310 26 6 0 0.045854 9.656481 2.720277 27 6 0 1.172544 9.349261 1.951804 28 6 0 1.280205 9.835470 0.654518 29 6 0 0.300907 10.631975 0.073374 30 6 0 -0.828013 10.946906 0.829178 31 6 0 -0.932500 10.457542 2.123319 32 1 0 4.041258 11.700777 6.083795 33 1 0 0.914579 12.485583 3.442667 34 1 0 0.968408 8.011563 5.318403 35 1 0 -2.228174 8.916163 4.099642 36 1 0 -2.765652 7.040915 8.948204 37 1 0 -1.057996 6.769554 10.490730 38 1 0 0.614168 5.780906 12.003033 39 1 0 3.220598 5.055688 8.655087 40 1 0 1.525103 6.026214 7.131981 41 1 0 1.961841 8.743132 2.375065 42 1 0 0.426983 10.992427 -0.940760 43 1 0 -1.626486 11.563832 0.433148 44 1 0 -0.946149 11.052347 4.852956 45 1 0 -0.255048 10.056693 6.149953 46 1 0 -0.444970 6.473762 3.611348 47 1 0 -2.223081 6.440152 3.585300 48 1 0 -1.332252 7.379114 2.371522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877367 0.000000 3 F 8.765047 5.440927 0.000000 4 O 4.686140 4.252021 4.810820 0.000000 5 N 5.467008 3.909464 5.561592 2.835566 0.000000 6 N 5.948836 5.217717 6.191747 3.085859 1.360882 7 N 7.665959 5.375304 5.454623 4.409323 2.199203 8 N 2.570300 5.242352 7.478325 2.800279 4.353944 9 N 9.386927 12.670362 13.244079 9.041461 10.088444 10 C 7.237324 5.885190 6.081236 4.008852 2.089727 11 C 6.635864 4.065357 5.083882 3.739134 1.354287 12 C 4.105273 3.018238 5.821647 2.433368 1.447445 13 C 4.055342 2.885789 4.896902 1.409355 2.495045 14 C 2.863752 3.000245 5.914127 2.449364 3.858630 15 C 3.747107 3.839685 5.656894 2.942874 5.056544 16 C 1.755018 4.203601 7.209976 2.961676 4.267190 17 C 1.729948 6.299657 9.591080 5.024802 5.914560 18 C 2.560588 6.321509 8.853116 4.119217 5.314168 19 C 8.226464 11.552917 12.341606 8.007685 9.090659 20 C 4.004634 7.603491 9.555812 4.787698 5.998845 21 C 4.728026 8.694379 10.911503 6.119733 7.005202 22 C 6.105014 9.920053 11.710621 7.000550 7.900400 23 C 6.798418 10.192400 11.298679 6.794757 7.926926 24 C 6.321955 9.281599 9.993229 5.621594 7.048349 25 C 5.002971 7.961727 9.052972 4.486396 6.034539 26 C 5.279986 2.385439 3.633930 2.362675 3.009356 27 C 6.458798 3.638645 2.355012 2.656095 3.629536 28 C 7.625608 4.093231 1.347701 4.044793 4.641417 29 C 7.854768 3.629997 2.357000 4.958126 5.122021 30 C 6.921646 2.353773 3.618482 4.807752 4.700708 31 C 5.597091 1.365809 4.075395 3.691068 3.682911 32 H 8.022078 6.959568 6.731521 4.735995 3.132041 33 H 6.825054 3.464038 4.817736 4.211064 2.141397 34 H 4.202162 4.795691 5.765992 0.975183 3.148345 35 H 2.855774 2.270711 6.238100 3.366146 4.146263 36 H 2.465133 7.208058 10.669491 6.087282 6.837015 37 H 4.452924 8.704215 11.436670 6.630513 7.276016 38 H 6.804135 10.781543 12.757094 8.026169 8.756552 39 H 7.145974 9.723138 9.834107 5.795658 7.359572 40 H 4.941514 7.344992 8.046683 3.621489 5.524840 41 H 6.616614 4.527158 2.594896 2.261663 3.733986 42 H 8.889256 4.520054 2.593330 6.000612 6.085435 43 H 7.344587 2.558532 4.520389 5.773905 5.432846 44 H 4.161892 2.311753 6.128572 3.369092 2.081802 45 H 3.523140 3.838517 6.769803 2.740151 2.043211 46 H 4.241847 4.673028 5.547658 2.586175 5.150451 47 H 3.504450 4.421808 6.632310 3.930698 5.970086 48 H 4.638298 3.520407 4.928466 3.329983 5.261116 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407499 6.388588 0.000000 9 N 9.063668 11.129776 7.648873 0.000000 10 C 1.324943 1.364652 5.690083 9.805386 0.000000 11 C 2.218036 1.321875 5.637199 11.241711 2.093288 12 C 2.437764 3.611282 3.354313 9.995636 3.476989 13 C 3.305631 4.371155 2.976434 10.014216 4.269249 14 C 4.620603 5.881177 2.483869 10.070193 5.720334 15 C 5.734420 6.879149 3.188641 10.395389 6.743945 16 C 4.707783 6.420019 1.304174 8.912797 5.971345 17 C 6.006902 8.039346 2.312487 7.784776 7.330613 18 C 5.197951 7.332915 1.385092 6.880173 6.502052 19 C 8.131583 10.261318 6.502464 1.163422 8.962062 20 C 5.551562 7.795741 2.467551 5.407881 6.767763 21 C 6.475221 8.745703 3.743696 4.842451 7.654536 22 C 7.180645 9.442231 4.889064 3.517078 8.245079 23 C 7.081612 9.284322 5.102110 2.596151 8.037628 24 C 6.239986 8.388059 4.255152 3.521022 7.188802 25 C 5.421112 7.603350 2.870924 4.846648 6.511353 26 C 4.042237 4.308604 4.446133 11.366595 4.634014 27 C 4.400400 4.340157 5.229766 11.565122 4.713263 28 C 5.483683 4.902859 6.583358 12.890473 5.558115 29 C 6.181292 5.404137 7.244738 13.964935 6.257846 30 C 5.932498 5.374277 6.705888 13.810810 6.197706 31 C 4.931628 4.848939 5.367520 12.575618 5.437276 32 H 2.102944 2.154305 6.307213 9.482737 1.081129 33 H 3.245756 2.150437 6.132121 12.194989 3.153666 34 H 3.136752 4.873060 1.995282 8.164392 4.235074 35 H 5.116661 6.150715 3.325908 10.966085 6.165016 36 H 6.872509 8.934595 3.354214 7.738021 8.185310 37 H 6.866823 9.104033 4.086544 5.645287 8.080139 38 H 8.019815 10.268808 5.849387 3.494917 9.057364 39 H 6.481461 8.498486 4.892969 3.502665 7.295602 40 H 4.999741 7.061798 2.517782 5.661065 6.057800 41 H 4.178017 4.367638 4.992676 10.777817 4.484170 42 H 7.123064 6.118642 8.320393 14.970640 7.074950 43 H 6.728124 6.071746 7.453702 14.708385 6.978948 44 H 3.270904 3.998615 4.063835 10.921830 4.142444 45 H 2.510570 4.205017 2.734114 9.157713 3.752652 46 H 5.600029 6.861754 3.004955 9.668215 6.583638 47 H 6.637780 7.884465 3.487355 10.582466 7.714404 48 H 6.081839 6.880423 4.192765 11.353956 6.944486 11 12 13 14 15 11 C 0.000000 12 C 2.537102 0.000000 13 C 3.347272 1.560902 0.000000 14 C 4.789370 2.564190 1.573182 0.000000 15 C 5.858946 3.936652 2.566861 1.540614 0.000000 16 C 5.450386 2.972934 2.529652 1.507690 2.492851 17 C 7.220863 4.778696 4.830763 3.932082 4.708256 18 C 6.652711 4.362957 4.280181 3.685125 4.376883 19 C 10.284805 8.919028 8.930366 8.938666 9.294473 20 C 7.337532 5.325629 5.285011 4.945251 5.505829 21 C 8.346569 6.378774 6.538766 6.165816 6.802697 22 C 9.205928 7.449929 7.601236 7.362789 7.916994 23 C 9.175135 7.630365 7.629785 7.559560 7.963974 24 C 8.262753 6.772603 6.586339 6.604495 6.893131 25 C 7.300044 5.577819 5.331449 5.240884 5.582507 26 C 3.241055 2.519113 1.528204 2.548404 3.021092 27 C 3.595478 3.579878 2.542331 3.645706 3.699849 28 C 4.246424 4.715331 3.818012 4.796903 4.710264 29 C 4.585218 5.072367 4.360217 5.148670 5.158205 30 C 4.306427 4.386888 3.855358 4.438993 4.693970 31 C 3.643479 3.108951 2.564277 3.132880 3.653943 32 H 3.135951 4.463433 5.196655 6.621808 7.587620 33 H 1.080769 2.873334 3.536394 4.856427 5.871261 34 H 4.268396 2.627138 1.934517 2.542979 3.137535 35 H 4.934800 2.773249 2.174988 1.092669 2.162326 36 H 8.144377 5.735846 5.889620 4.969863 5.710499 37 H 8.618605 6.545757 6.838186 6.337057 7.084511 38 H 10.055559 8.316729 8.566743 8.297011 8.898153 39 H 8.484535 7.220503 6.920250 7.075914 7.230569 40 H 6.729501 5.082069 4.605577 4.609570 4.805458 41 H 3.862703 3.821753 2.738220 3.893446 3.849379 42 H 5.410339 6.117260 5.443421 6.201413 6.127872 43 H 4.977440 5.063131 4.699989 5.107095 5.406255 44 H 2.766651 1.091129 2.192066 2.835512 4.255813 45 H 3.325290 1.090246 2.185450 2.754720 4.194367 46 H 5.999397 4.215917 2.773697 2.168125 1.091679 47 H 6.828013 4.737525 3.522132 2.180270 1.093276 48 H 5.832546 4.259777 2.828260 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758816 6.635273 5.716770 0.000000 20 C 3.605478 2.543496 1.472415 4.244470 0.000000 21 C 4.739991 3.041686 2.509729 3.728041 1.405667 22 C 5.996025 4.422627 3.783614 2.459264 2.430314 23 C 6.343033 5.227369 4.284055 1.432732 2.811742 24 C 5.549455 4.957935 3.771887 2.460846 2.429818 25 C 4.162846 3.774349 2.491677 3.730491 1.405258 26 C 3.876210 6.263672 5.776284 10.311027 6.779808 27 C 4.903552 7.279300 6.601140 10.574744 7.415965 28 C 6.160156 8.572626 7.957314 11.920205 8.801653 29 C 6.600744 9.015210 8.588246 12.954897 9.583137 30 C 5.880928 8.223013 7.978070 12.750066 9.107335 31 C 4.529793 6.853297 6.614051 11.494410 7.765743 32 H 6.754214 7.927587 7.009393 8.735041 7.060657 33 H 5.728111 7.641388 7.205277 11.208743 8.040125 34 H 2.512997 4.260460 3.235788 7.105549 3.817636 35 H 2.123483 4.279264 4.344737 9.821033 5.712842 36 H 3.505887 1.079785 2.212417 6.628443 2.942832 37 H 4.851033 2.753403 2.735395 4.592862 2.164138 38 H 6.887003 5.087433 4.658454 2.677260 3.413850 39 H 6.187890 5.896859 4.641167 2.680514 3.412981 40 H 3.776499 4.041768 2.689429 4.604382 2.152912 41 H 4.935827 7.197928 6.344245 9.831008 6.973420 42 H 7.666967 10.083768 9.667138 13.976285 10.656424 43 H 6.514789 8.766259 8.664323 13.629484 9.868488 44 H 3.383655 5.123778 4.980977 9.829577 6.085389 45 H 2.562649 3.914048 3.504156 8.066867 4.427407 46 H 2.773462 4.833457 4.219204 8.604478 5.112965 47 H 2.706071 4.527665 4.430322 9.473046 5.615151 48 H 3.444870 5.739237 5.430044 10.269108 6.550527 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405496 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056530 9.095792 9.049579 7.933931 6.724026 27 C 8.749930 9.656567 9.412092 8.184990 7.101152 28 C 10.136336 11.045061 10.780461 9.535008 8.474060 29 C 10.879598 11.888230 11.752359 10.563532 9.421168 30 C 10.338516 11.446460 11.473125 10.378520 9.147818 31 C 8.974766 10.105389 10.189666 9.143800 7.881693 32 H 7.855965 8.274790 7.956532 7.160731 6.681157 33 H 9.078643 10.023367 10.049127 9.118295 8.074645 34 H 5.150968 6.029257 5.858533 4.725095 3.545958 35 H 6.823444 8.092378 8.418697 7.550269 6.173363 36 H 2.939043 4.264735 5.292384 5.299052 4.298817 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150588 1.084555 2.158757 3.410030 3.878070 39 H 3.876540 3.410334 2.157938 1.084567 2.150665 40 H 3.398993 3.877040 3.402011 2.146149 1.083502 41 H 8.325478 9.117191 8.739814 7.459922 6.478221 42 H 11.958562 12.956557 12.793318 11.585416 10.464626 43 H 11.051245 12.211768 12.323797 11.277216 10.013844 44 H 7.057099 8.207284 8.512234 7.725229 6.493844 45 H 5.382534 6.473508 6.758714 6.023397 4.835890 46 H 6.474205 7.459736 7.337200 6.171946 4.941975 47 H 6.820097 7.975184 8.127806 7.152628 5.839740 48 H 7.862405 8.963500 8.961278 7.839306 6.557021 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435900 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608534 5.552702 6.370230 7.159450 7.203410 33 H 3.046366 3.482203 3.864008 3.894174 3.497782 34 H 3.210470 3.628373 5.017537 5.901055 5.656545 35 H 2.760783 4.045450 5.002272 5.054809 4.096376 36 H 7.316613 8.353888 9.641769 10.052965 9.215736 37 H 8.362582 9.194751 10.564946 11.193133 10.528473 38 H 10.075347 10.680455 12.069460 12.882072 12.394453 39 H 8.152808 8.219689 9.519483 10.642621 10.599177 40 H 5.901708 6.164509 7.518506 8.516786 8.335208 41 H 2.150438 1.081448 2.148979 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735111 3.975682 4.905540 4.957446 4.026892 45 H 3.466034 4.490316 5.710144 6.129018 5.425073 46 H 3.341349 3.693092 4.797932 5.510384 5.281686 47 H 4.030026 4.760409 5.691281 6.022917 5.463813 48 H 2.684624 3.214287 3.975766 4.304625 3.919466 31 32 33 34 35 31 C 0.000000 32 H 6.478369 0.000000 33 H 3.043900 4.167445 0.000000 34 H 4.450261 4.861947 4.851612 0.000000 35 H 2.821431 7.141199 4.800965 3.538618 0.000000 36 H 7.849385 8.732306 8.573181 5.297246 5.226279 37 H 9.144975 8.351073 9.286508 5.692264 6.842752 38 H 11.039558 9.045838 10.877628 7.055891 8.965062 39 H 9.438869 7.172324 9.364315 4.994299 8.083593 40 H 7.124828 6.295268 7.463727 2.746013 5.624409 41 H 3.373394 5.179413 4.030195 3.191447 4.534350 42 H 3.394537 7.931527 4.656361 6.953834 6.063529 43 H 2.135925 8.004492 4.045225 6.574025 4.562385 44 H 2.793724 5.177804 2.739596 3.623333 2.602759 45 H 4.102853 4.600612 3.820593 2.524060 3.065585 46 H 4.280469 7.318533 6.165940 2.697500 3.063262 47 H 4.465693 8.553280 6.812671 3.957092 2.528875 48 H 3.114181 7.831497 5.680812 3.791719 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317135 0.000000 38 H 4.726816 2.461832 0.000000 39 H 6.313655 4.961178 4.304435 0.000000 40 H 4.768528 4.301877 4.961564 2.477191 0.000000 41 H 8.273625 8.881353 10.163108 7.390561 5.495510 42 H 11.117508 12.276677 13.954812 11.624519 9.541399 43 H 9.708793 11.156310 13.127262 11.552076 9.245112 44 H 6.014419 7.080913 9.019217 8.232734 6.046740 45 H 4.819570 5.503849 7.300440 6.585276 4.514208 46 H 5.847158 6.912973 8.486589 6.394266 4.059107 47 H 5.423655 7.010770 8.907458 7.566579 5.176792 48 H 6.739567 8.146676 9.955342 8.099997 5.714612 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535914 0.000000 44 H 4.464171 5.954513 4.501020 0.000000 45 H 4.570538 7.184635 6.069117 1.775148 0.000000 46 H 3.531454 6.473046 6.116024 4.770347 4.395222 47 H 4.927672 6.944874 6.045171 4.950743 4.850770 48 H 3.565334 5.207893 4.621226 4.449633 4.754613 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773161 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319811 0.0727030 0.0650476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2304658437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1718266672 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000004 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000254 -0.000000525 -0.000000332 2 9 0.000000003 -0.000000312 -0.000000267 3 9 0.000000549 0.000000399 0.000000275 4 8 0.000000077 0.000000127 0.000000040 5 7 -0.000000490 0.000000317 -0.000000111 6 7 -0.000000047 0.000000213 0.000000510 7 7 -0.000000720 0.000000432 0.000000133 8 7 0.000000030 -0.000000103 -0.000000225 9 7 -0.000000363 0.000000535 0.000000219 10 6 -0.000000639 0.000000243 0.000000590 11 6 -0.000000339 0.000000235 0.000000211 12 6 -0.000000400 -0.000000015 -0.000000100 13 6 0.000000176 -0.000000108 -0.000000023 14 6 0.000000165 -0.000000306 -0.000000180 15 6 0.000000540 -0.000000238 -0.000000243 16 6 0.000000344 -0.000000331 -0.000000170 17 6 -0.000000071 -0.000000430 -0.000000366 18 6 -0.000000189 -0.000000156 -0.000000324 19 6 0.000000041 0.000000169 0.000000449 20 6 -0.000000261 -0.000000049 0.000000003 21 6 -0.000000127 -0.000000229 0.000000133 22 6 -0.000000217 -0.000000033 -0.000000059 23 6 -0.000000305 0.000000249 0.000000244 24 6 0.000000072 0.000000196 0.000000361 25 6 0.000000148 0.000000082 -0.000000044 26 6 0.000000145 0.000000113 -0.000000136 27 6 0.000000329 0.000000166 0.000000151 28 6 0.000000405 0.000000263 0.000000051 29 6 0.000000335 0.000000076 0.000000073 30 6 0.000000245 -0.000000106 -0.000000095 31 6 0.000000140 -0.000000201 -0.000000172 32 1 -0.000000473 0.000000571 0.000000543 33 1 -0.000000305 0.000000088 0.000000276 34 1 0.000000077 0.000000094 0.000000164 35 1 0.000000075 -0.000000333 -0.000000350 36 1 -0.000000262 -0.000000551 -0.000000365 37 1 -0.000000419 -0.000000279 -0.000000228 38 1 -0.000000409 -0.000000060 -0.000000079 39 1 0.000000175 0.000000375 0.000000260 40 1 0.000000166 0.000000162 0.000000016 41 1 0.000000379 0.000000289 0.000000207 42 1 0.000000457 0.000000133 0.000000040 43 1 0.000000155 -0.000000201 -0.000000199 44 1 -0.000000284 -0.000000218 -0.000000139 45 1 -0.000000308 -0.000000122 -0.000000002 46 1 0.000000567 -0.000000085 -0.000000127 47 1 0.000000510 -0.000000364 -0.000000340 48 1 0.000000578 -0.000000175 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000720 RMS 0.000000288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000056 Search for a local minimum. Step number 35 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 Trust test= 0.00D+00 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00061 0.00224 0.00297 0.00410 0.00677 Eigenvalues --- 0.00853 0.00873 0.01022 0.01510 0.01569 Eigenvalues --- 0.01748 0.01946 0.01967 0.02014 0.02039 Eigenvalues --- 0.02086 0.02089 0.02116 0.02132 0.02148 Eigenvalues --- 0.02157 0.02161 0.02184 0.02196 0.02205 Eigenvalues --- 0.02218 0.02229 0.02289 0.02351 0.02426 Eigenvalues --- 0.02584 0.03292 0.03399 0.04118 0.04446 Eigenvalues --- 0.04577 0.05070 0.05254 0.05328 0.05547 Eigenvalues --- 0.05634 0.05833 0.06170 0.06935 0.07189 Eigenvalues --- 0.07750 0.08124 0.08293 0.09773 0.12630 Eigenvalues --- 0.14724 0.15495 0.15734 0.15912 0.15948 Eigenvalues --- 0.15987 0.16004 0.16009 0.16018 0.16035 Eigenvalues --- 0.16107 0.16179 0.16267 0.17463 0.18412 Eigenvalues --- 0.19347 0.19417 0.20831 0.21643 0.22049 Eigenvalues --- 0.22258 0.22760 0.23073 0.23421 0.23668 Eigenvalues --- 0.24072 0.24116 0.24721 0.24988 0.25030 Eigenvalues --- 0.25138 0.25218 0.25708 0.25797 0.26080 Eigenvalues --- 0.28003 0.28437 0.28819 0.30383 0.31258 Eigenvalues --- 0.31895 0.32655 0.33987 0.34320 0.34442 Eigenvalues --- 0.34477 0.34717 0.35014 0.35319 0.35380 Eigenvalues --- 0.35449 0.35472 0.35554 0.35600 0.35784 Eigenvalues --- 0.35819 0.36208 0.36554 0.37035 0.37889 Eigenvalues --- 0.38682 0.39628 0.41579 0.42699 0.42766 Eigenvalues --- 0.44217 0.44895 0.45074 0.45922 0.46021 Eigenvalues --- 0.46478 0.46749 0.47041 0.47177 0.47239 Eigenvalues --- 0.48537 0.50519 0.51743 0.51984 0.52646 Eigenvalues --- 0.53507 0.55419 0.58608 0.59440 0.63634 Eigenvalues --- 0.72866 0.84948 1.39933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.79835936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.09317918D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00000 0.00000 0.00000 0.00000 3.31651 R2 3.26913 -0.00000 0.00000 0.00000 0.00000 3.26913 R3 2.58100 -0.00000 0.00000 0.00000 0.00000 2.58101 R4 2.54678 0.00000 0.00000 0.00000 0.00000 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00000 0.00000 -0.00000 -0.00000 1.84283 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55923 -0.00000 0.00000 -0.00000 -0.00000 2.55923 R9 2.73528 0.00000 0.00000 -0.00000 -0.00000 2.73527 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.46453 -0.00000 0.00000 -0.00000 -0.00000 2.46453 R14 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R18 2.94968 0.00000 0.00000 0.00000 0.00000 2.94968 R19 2.06194 -0.00000 0.00000 -0.00000 -0.00000 2.06194 R20 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R21 2.97288 0.00000 0.00000 0.00000 0.00000 2.97288 R22 2.88789 0.00000 0.00000 0.00000 0.00000 2.88789 R23 2.91134 -0.00000 0.00000 0.00000 0.00000 2.91134 R24 2.84912 0.00000 0.00000 0.00000 0.00000 2.84912 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R27 2.06599 0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78246 0.00000 0.00000 0.00000 0.00000 2.78246 R32 2.70747 0.00000 0.00000 -0.00000 -0.00000 2.70747 R33 2.65633 0.00000 0.00000 0.00000 0.00000 2.65633 R34 2.65555 0.00000 0.00000 0.00000 0.00000 2.65555 R35 2.62256 -0.00000 0.00000 -0.00000 -0.00000 2.62256 R36 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R37 2.65600 -0.00000 0.00000 -0.00000 -0.00000 2.65600 R38 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R39 2.65394 0.00000 0.00000 -0.00000 -0.00000 2.65394 R40 2.62461 0.00000 0.00000 0.00000 0.00000 2.62461 R41 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 R43 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R44 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62609 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63539 -0.00000 0.00000 -0.00000 -0.00000 2.63539 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55631 -0.00000 0.00000 -0.00000 -0.00000 1.55631 A2 1.86805 -0.00000 0.00000 -0.00000 -0.00000 1.86805 A3 1.91205 0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10197 0.00000 0.00000 0.00000 0.00000 2.10198 A5 2.26482 -0.00000 0.00000 -0.00000 -0.00000 2.26482 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78651 0.00000 0.00000 -0.00000 -0.00000 1.78651 A8 1.96732 -0.00000 0.00000 0.00000 0.00000 1.96732 A9 2.01421 -0.00000 0.00000 0.00000 0.00000 2.01421 A10 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A11 2.14790 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A14 2.21194 0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95501 0.00000 0.00000 0.00000 0.00000 1.95501 A16 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A17 1.85699 -0.00000 0.00000 0.00000 0.00000 1.85699 A18 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A19 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A20 1.90124 0.00000 0.00000 0.00000 0.00000 1.90124 A21 1.91836 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.975060D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012856 7.924324 6.660110 2 9 0 -2.047329 10.794609 2.836756 3 9 0 2.376554 9.523808 -0.064626 4 8 0 1.081043 8.394989 4.428862 5 7 0 1.118310 11.148946 5.103254 6 7 0 2.119206 10.854252 5.976963 7 7 0 2.779824 12.463091 4.512587 8 7 0 -0.512592 7.355228 6.483318 9 7 0 3.788971 4.320056 12.032151 10 6 0 3.084745 11.670507 5.580816 11 6 0 1.538772 12.101058 4.236774 12 6 0 -0.117553 10.395719 5.122933 13 6 0 -0.068494 9.165826 4.163051 14 6 0 -1.364875 8.293865 4.347390 15 6 0 -1.341921 7.065309 3.418080 16 6 0 -1.496081 7.845182 5.780778 17 6 0 -2.219006 7.247882 8.040310 18 6 0 -0.892256 7.016359 7.771535 19 6 0 2.999883 4.781404 11.312397 20 6 0 0.106370 6.451580 8.694452 21 6 0 -0.134412 6.378040 10.077390 22 6 0 0.807470 5.830396 10.936999 23 6 0 2.025035 5.346996 10.427807 24 6 0 2.280099 5.425309 9.048979 25 6 0 1.329635 5.971746 8.196322 26 6 0 0.045855 9.656481 2.720277 27 6 0 1.172539 9.349258 1.951797 28 6 0 1.280199 9.835479 0.654515 29 6 0 0.300906 10.631999 0.073383 30 6 0 -0.828008 10.946933 0.829195 31 6 0 -0.932494 10.457556 2.123331 32 1 0 4.041312 11.700706 6.083717 33 1 0 0.914544 12.485623 3.442727 34 1 0 0.968413 8.011550 5.318395 35 1 0 -2.228175 8.916169 4.099645 36 1 0 -2.765672 7.040862 8.948184 37 1 0 -1.058032 6.769509 10.490721 38 1 0 0.614140 5.780889 12.003035 39 1 0 3.220626 5.055765 8.655114 40 1 0 1.525125 6.026261 7.131996 41 1 0 1.961832 8.743118 2.375049 42 1 0 0.426982 10.992461 -0.940748 43 1 0 -1.626477 11.563870 0.433174 44 1 0 -0.946130 11.052334 4.852971 45 1 0 -0.255027 10.056666 6.149959 46 1 0 -0.444993 6.473754 3.611334 47 1 0 -2.223105 6.440161 3.585286 48 1 0 -1.332267 7.379123 2.371513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877379 0.000000 3 F 8.765054 5.440927 0.000000 4 O 4.686150 4.252021 4.810823 0.000000 5 N 5.467040 3.909455 5.561586 2.835574 0.000000 6 N 5.948885 5.217707 6.191697 3.085834 1.360883 7 N 7.665991 5.375281 5.454622 4.409345 2.199203 8 N 2.570301 5.242344 7.478333 2.800279 4.353931 9 N 9.386928 12.670341 13.244092 9.041458 10.088399 10 C 7.237369 5.885171 6.081190 4.008846 2.089727 11 C 6.635886 4.065338 5.083910 3.739166 1.354287 12 C 4.105300 3.018237 5.821646 2.433370 1.447445 13 C 4.055355 2.885789 4.896903 1.409354 2.495045 14 C 2.863752 3.000247 5.914130 2.449363 3.858631 15 C 3.747091 3.839690 5.656900 2.942870 5.056545 16 C 1.755020 4.203601 7.209981 2.961677 4.267193 17 C 1.729949 6.299660 9.591089 5.024812 5.914582 18 C 2.560588 6.321504 8.853126 4.119223 5.314168 19 C 8.226466 11.552899 12.341620 8.007684 9.090619 20 C 4.004634 7.603482 9.555824 4.787702 5.998831 21 C 4.728027 8.694373 10.911521 6.119746 7.005204 22 C 6.105015 9.920042 11.710640 7.000560 7.900391 23 C 6.798419 10.192384 11.298693 6.794757 7.926893 24 C 6.321957 9.281580 9.993238 5.621585 7.048299 25 C 5.002973 7.961711 9.052980 4.486386 6.034495 26 C 5.279996 2.385439 3.633930 2.362676 3.009351 27 C 6.458807 3.638645 2.355012 2.656097 3.629532 28 C 7.625615 4.093231 1.347701 4.044795 4.641410 29 C 7.854776 3.629997 2.357000 4.958127 5.122011 30 C 6.921654 2.353773 3.618482 4.807753 4.700696 31 C 5.597101 1.365809 4.075395 3.691068 3.682901 32 H 8.022131 6.959548 6.731451 4.735980 3.132042 33 H 6.825062 3.464018 4.817816 4.211113 2.141396 34 H 4.202180 4.795691 5.765995 0.975182 3.148334 35 H 2.855777 2.270712 6.238101 3.366145 4.146262 36 H 2.465134 7.208064 10.669501 6.087294 6.837043 37 H 4.452922 8.704213 11.436691 6.630533 7.276039 38 H 6.804135 10.781534 12.757115 8.026183 8.756552 39 H 7.145976 9.723115 9.834111 5.795640 7.359504 40 H 4.941517 7.344975 8.046685 3.621466 5.524780 41 H 6.616623 4.527158 2.594896 2.261666 3.733985 42 H 8.889263 4.520054 2.593330 6.000614 6.085424 43 H 7.344595 2.558531 4.520389 5.773906 5.432832 44 H 4.161917 2.311749 6.128571 3.369092 2.081800 45 H 3.523175 3.838518 6.769802 2.740152 2.043213 46 H 4.241829 4.673033 5.547669 2.586170 5.150453 47 H 3.504424 4.421811 6.632314 3.930695 5.970087 48 H 4.638285 3.520414 4.928468 3.329974 5.261113 6 7 8 9 10 6 N 0.000000 7 N 2.273583 0.000000 8 N 4.407484 6.388587 0.000000 9 N 9.063616 11.129746 7.648874 0.000000 10 C 1.324942 1.364653 5.690077 9.805345 0.000000 11 C 2.218037 1.321874 5.637194 11.241677 2.093288 12 C 2.437767 3.611280 3.354293 9.995594 3.476989 13 C 3.305614 4.371161 2.976429 10.014203 4.269239 14 C 4.620596 5.881180 2.483870 10.070196 5.720330 15 C 5.734402 6.879156 3.188655 10.395417 6.743934 16 C 4.707790 6.420028 1.304173 8.912798 5.971354 17 C 6.006944 8.039374 2.312487 7.784777 7.330655 18 C 5.197962 7.332926 1.385093 6.880173 6.502068 19 C 8.131539 10.261294 6.502465 1.163422 8.962029 20 C 5.551556 7.795744 2.467552 5.407881 6.767765 21 C 6.475242 8.745722 3.743698 4.842450 7.654565 22 C 7.180650 9.442240 4.889065 3.517077 8.245094 23 C 7.081577 9.284306 5.102111 2.596151 8.037605 24 C 6.239919 8.388025 4.255153 3.521022 7.188749 25 C 5.421055 7.603323 2.870925 4.846648 6.511311 26 C 4.042207 4.308599 4.446133 11.366589 4.633987 27 C 4.400357 4.340158 5.229770 11.565125 4.713227 28 C 5.483638 4.902851 6.583364 12.890479 5.558071 29 C 6.181251 5.404116 7.244741 13.964934 6.257802 30 C 5.932467 5.374250 6.705888 13.810801 6.197669 31 C 4.931604 4.848920 5.367517 12.575606 5.437248 32 H 2.102944 2.154305 6.307210 9.482697 1.081130 33 H 3.245756 2.150437 6.132117 12.194959 3.153666 34 H 3.136716 4.873064 1.995289 8.164386 4.235055 35 H 5.116660 6.150710 3.325907 10.966082 6.165012 36 H 6.872563 8.934630 3.354215 7.738022 8.185362 37 H 6.866875 9.104071 4.086546 5.645287 8.080195 38 H 8.019836 10.268827 5.849388 3.494916 9.057394 39 H 6.481363 8.498430 4.892969 3.502666 7.295518 40 H 4.999653 7.061753 2.517782 5.661065 6.057730 41 H 4.177971 4.367652 4.992683 10.777826 4.484137 42 H 7.123022 6.118618 8.320397 14.970640 7.074902 43 H 6.728097 6.071714 7.453700 14.708371 6.978911 44 H 3.270914 3.998604 4.063812 10.921784 4.142445 45 H 2.510588 4.205020 2.734087 9.157664 3.752664 46 H 5.600006 6.861768 3.004972 9.668249 6.583627 47 H 6.637768 7.884470 3.487375 10.582506 7.714397 48 H 6.081813 6.880424 4.192776 11.353981 6.944465 11 12 13 14 15 11 C 0.000000 12 C 2.537099 0.000000 13 C 3.347286 1.560902 0.000000 14 C 4.789376 2.564190 1.573182 0.000000 15 C 5.858961 3.936652 2.566860 1.540614 0.000000 16 C 5.450391 2.972934 2.529654 1.507691 2.492851 17 C 7.220879 4.778710 4.830771 3.932083 4.708250 18 C 6.652714 4.362950 4.280182 3.685127 4.376890 19 C 10.284776 8.918991 8.930355 8.938669 9.294499 20 C 7.337525 5.325610 5.285008 4.945253 5.505844 21 C 8.346573 6.378767 6.538770 6.165819 6.802707 22 C 9.205923 7.449913 7.601236 7.362793 7.917010 23 C 9.175112 7.630332 7.629777 7.559563 7.963998 24 C 8.262718 6.772558 6.586323 6.604498 6.893160 25 C 7.300016 5.577778 5.331434 5.240887 5.582534 26 C 3.241068 2.519113 1.528205 2.548407 3.021096 27 C 3.595504 3.579877 2.542332 3.645709 3.699854 28 C 4.246444 4.715330 3.818014 4.796907 4.710270 29 C 4.585224 5.072366 4.360218 5.148674 5.158213 30 C 4.306419 4.386886 3.855359 4.438997 4.693979 31 C 3.643473 3.108949 2.564277 3.132882 3.653949 32 H 3.135951 4.463435 5.196641 6.621802 7.587603 33 H 1.080769 2.873328 3.536422 4.856440 5.871290 34 H 4.268406 2.627125 1.934515 2.542988 3.137549 35 H 4.934796 2.773249 2.174988 1.092669 2.162327 36 H 8.144397 5.735864 5.889630 4.969864 5.710491 37 H 8.618623 6.545766 6.838197 6.337060 7.084514 38 H 10.055560 8.316720 8.566746 8.297014 8.898166 39 H 8.484487 7.220446 6.920227 7.075917 7.230603 40 H 6.729462 5.082016 4.605554 4.609572 4.805491 41 H 3.862741 3.821754 2.738221 3.893448 3.849382 42 H 5.410342 6.117258 5.443423 6.201417 6.127881 43 H 4.977424 5.063128 4.699990 5.107098 5.406263 44 H 2.766634 1.091129 2.192064 2.835509 4.255811 45 H 3.325286 1.090247 2.185451 2.754721 4.194367 46 H 5.999420 4.215917 2.773697 2.168124 1.091680 47 H 6.828024 4.737525 3.522131 2.180270 1.093276 48 H 5.832558 4.259776 2.828257 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446400 0.000000 18 C 2.239346 1.373357 0.000000 19 C 7.758816 6.635274 5.716770 0.000000 20 C 3.605479 2.543497 1.472415 4.244471 0.000000 21 C 4.739992 3.041686 2.509730 3.728041 1.405667 22 C 5.996027 4.422628 3.783615 2.459264 2.430314 23 C 6.343033 5.227370 4.284056 1.432732 2.811743 24 C 5.549456 4.957936 3.771888 2.460845 2.429818 25 C 4.162846 3.774350 2.491679 3.730491 1.405259 26 C 3.876214 6.263680 5.776288 10.311022 6.779810 27 C 4.903557 7.279309 6.601148 10.574748 7.415973 28 C 6.160161 8.572634 7.957322 11.920211 8.801661 29 C 6.600748 9.015217 8.588251 12.954898 9.583141 30 C 5.880931 8.223018 7.978072 12.750059 9.107334 31 C 4.529795 6.853303 6.614051 11.494399 7.765740 32 H 6.754225 7.927640 7.009417 8.735010 7.060668 33 H 5.728114 7.641389 7.205273 11.208717 8.040114 34 H 2.513008 4.260475 3.235799 7.105545 3.817642 35 H 2.123483 4.279264 4.344736 9.821031 5.712841 36 H 3.505888 1.079785 2.212417 6.628444 2.942832 37 H 4.851034 2.753401 2.735396 4.592862 2.164138 38 H 6.887004 5.087433 4.658455 2.677260 3.413850 39 H 6.187890 5.896860 4.641168 2.680514 3.412981 40 H 3.776500 4.041771 2.689430 4.604382 2.152912 41 H 4.935833 7.197939 6.344256 9.831018 6.973432 42 H 7.666971 10.083775 9.667143 13.976287 10.656429 43 H 6.514791 8.766262 8.664322 13.629473 9.868484 44 H 3.383651 5.123786 4.980965 9.829534 6.085365 45 H 2.562649 3.914065 3.504146 8.066820 4.427381 46 H 2.773461 4.833449 4.219211 8.604509 5.112982 47 H 2.706073 4.527656 4.430332 9.473083 5.615173 48 H 3.444870 5.739232 5.430050 10.269131 6.550540 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056536 9.095796 9.049576 7.933923 6.724019 27 C 8.749944 9.656579 9.412098 8.184990 7.101152 28 C 10.136350 11.045073 10.780468 9.535011 8.474062 29 C 10.879607 11.888237 11.752361 10.563530 9.421167 30 C 10.338519 11.446460 11.473120 10.378512 9.147812 31 C 8.974767 10.105386 10.189657 9.143789 7.881684 32 H 7.856008 8.274818 7.956514 7.160675 6.681113 33 H 9.078636 10.023354 10.049105 9.118270 8.074625 34 H 5.150982 6.029266 5.858531 4.725084 3.545948 35 H 6.823443 8.092376 8.418694 7.550268 6.173362 36 H 2.939042 4.264734 5.292385 5.299054 4.298819 37 H 1.084972 2.135695 3.395998 3.876675 3.406120 38 H 2.150587 1.084555 2.158757 3.410029 3.878070 39 H 3.876540 3.410334 2.157938 1.084567 2.150664 40 H 3.398994 3.877041 3.402011 2.146149 1.083502 41 H 8.325497 9.117209 8.739825 7.459926 6.478225 42 H 11.958571 12.956564 12.793322 11.585416 10.464626 43 H 11.051244 12.211763 12.323787 11.277206 10.013836 44 H 7.057086 8.207261 8.512196 7.725182 6.493803 45 H 5.382523 6.473486 6.758673 6.023342 4.835838 46 H 6.474219 7.459755 7.337229 6.171981 4.942007 47 H 6.820111 7.975204 8.127840 7.152672 5.839779 48 H 7.862415 8.963514 8.961299 7.839332 6.557044 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389584 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450529 2.795530 2.389639 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608499 5.552651 6.370169 7.159392 7.203364 33 H 3.046408 3.482273 3.864078 3.894221 3.497800 34 H 3.210471 3.628376 5.017540 5.901057 5.656546 35 H 2.760784 4.045451 5.002273 5.054811 4.096378 36 H 7.316622 8.353898 9.641778 10.052973 9.215742 37 H 8.362594 9.194769 10.564963 11.193145 10.528479 38 H 10.075353 10.680470 12.069475 12.882080 12.394454 39 H 8.152794 8.219683 9.519480 10.642616 10.599165 40 H 5.901694 6.164502 7.518503 8.516781 8.335199 41 H 2.150438 1.081449 2.148980 3.409431 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170201 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735109 3.975681 4.905539 4.957444 4.026889 45 H 3.466034 4.490315 5.710144 6.129017 5.425072 46 H 3.341356 3.693100 4.797943 5.510396 5.281697 47 H 4.030028 4.760412 5.691286 6.022923 5.463819 48 H 2.684626 3.214288 3.975770 4.304633 3.919476 31 32 33 34 35 31 C 0.000000 32 H 6.478335 0.000000 33 H 3.043914 4.167445 0.000000 34 H 4.450262 4.861923 4.851635 0.000000 35 H 2.821432 7.141194 4.800961 3.538624 0.000000 36 H 7.849392 8.732373 8.573183 5.297263 5.226280 37 H 9.144981 8.351149 9.286508 5.692285 6.842751 38 H 11.039558 9.045886 10.877618 7.055903 8.965060 39 H 9.438853 7.172228 9.364282 4.994279 8.083591 40 H 7.124815 6.295190 7.463704 2.745988 5.624409 41 H 3.373394 5.179362 4.030273 3.191451 4.534351 42 H 3.394537 7.931463 4.656405 6.953837 6.063531 43 H 2.135924 8.004448 4.045223 6.574026 4.562386 44 H 2.793722 5.177808 2.739565 3.623322 2.602756 45 H 4.102853 4.600629 3.820580 2.524045 3.065589 46 H 4.280477 7.318513 6.165982 2.697515 3.063262 47 H 4.465697 8.553269 6.812692 3.957110 2.528874 48 H 3.114188 7.831468 5.680846 3.791729 2.480242 36 37 38 39 40 36 H 0.000000 37 H 2.317130 0.000000 38 H 4.726814 2.461832 0.000000 39 H 6.313657 4.961178 4.304434 0.000000 40 H 4.768531 4.301878 4.961564 2.477191 0.000000 41 H 8.273637 8.881377 10.163129 7.390558 5.495504 42 H 11.117515 12.276689 13.954820 11.624516 9.541397 43 H 9.708797 11.156311 13.127258 11.552062 9.245102 44 H 6.014432 7.080913 9.019200 8.232678 6.046690 45 H 4.819593 5.503857 7.300426 6.585209 4.514145 46 H 5.847147 6.912978 8.486605 6.394308 4.059147 47 H 5.423642 7.010770 8.907473 7.566631 5.176841 48 H 6.739560 8.146679 9.955353 8.100029 5.714641 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464171 5.954511 4.501016 0.000000 45 H 4.570538 7.184634 6.069115 1.775149 0.000000 46 H 3.531461 6.473059 6.116035 4.770345 4.395220 47 H 4.927675 6.944881 6.045177 4.950740 4.850771 48 H 3.565330 5.207902 4.621236 4.449631 4.754612 46 47 48 46 H 0.000000 47 H 1.778620 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319812 0.0727032 0.0650474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2305012247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1718620447 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000026 -0.000015 0.000015 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000200 -0.000000653 -0.000000470 2 9 0.000000023 -0.000000325 -0.000000296 3 9 0.000000535 0.000000422 0.000000307 4 8 0.000000358 0.000000337 -0.000000117 5 7 -0.000000115 -0.000000229 0.000000133 6 7 -0.000001038 0.000000441 0.000000363 7 7 -0.000000428 0.000000041 0.000000713 8 7 0.000000228 -0.000000484 0.000000150 9 7 -0.000000066 0.000000279 0.000000484 10 6 -0.000000176 0.000000823 -0.000000079 11 6 -0.000000385 0.000000447 0.000000152 12 6 -0.000000209 -0.000000291 0.000000050 13 6 -0.000000023 0.000000289 -0.000000179 14 6 0.000000348 -0.000000160 -0.000000379 15 6 0.000000559 -0.000000037 -0.000000152 16 6 -0.000000413 -0.000000112 -0.000000155 17 6 -0.000000122 -0.000000375 -0.000000323 18 6 -0.000000057 -0.000000204 -0.000000238 19 6 -0.000000174 0.000000397 0.000000277 20 6 -0.000000013 -0.000000140 0.000000036 21 6 -0.000000436 -0.000000039 -0.000000370 22 6 -0.000000637 0.000000151 0.000000096 23 6 0.000000037 0.000000057 0.000000292 24 6 0.000000062 0.000000252 -0.000000138 25 6 -0.000000251 0.000000271 0.000000047 26 6 0.000000180 -0.000000336 0.000000313 27 6 0.000000343 0.000000216 0.000000037 28 6 0.000000404 0.000000199 0.000000263 29 6 0.000000335 0.000000081 0.000000050 30 6 0.000000196 -0.000000117 -0.000000153 31 6 0.000000012 -0.000000072 -0.000000173 32 1 -0.000000686 0.000000516 0.000000534 33 1 -0.000000250 0.000000100 0.000000101 34 1 0.000000036 -0.000000088 0.000000187 35 1 0.000000081 -0.000000444 -0.000000352 36 1 -0.000000152 -0.000000483 -0.000000607 37 1 -0.000000187 -0.000000361 -0.000000202 38 1 -0.000000402 -0.000000074 0.000000047 39 1 0.000000202 0.000000325 0.000000299 40 1 0.000000200 0.000000135 0.000000151 41 1 0.000000340 0.000000316 0.000000232 42 1 0.000000399 0.000000114 0.000000103 43 1 0.000000227 -0.000000244 -0.000000210 44 1 -0.000000380 -0.000000148 0.000000020 45 1 -0.000000259 -0.000000031 -0.000000105 46 1 0.000000490 -0.000000103 -0.000000163 47 1 0.000000524 -0.000000430 -0.000000364 48 1 0.000000540 -0.000000231 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001038 RMS 0.000000314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000443 RMS 0.000000097 Search for a local minimum. Step number 36 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= 2.73D-11 DEPred=-6.98D-12 R=-3.91D+00 Trust test=-3.91D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00207 0.00256 0.00317 0.00341 0.00434 Eigenvalues --- 0.00737 0.00923 0.01020 0.01531 0.01557 Eigenvalues --- 0.01747 0.01937 0.01983 0.02016 0.02076 Eigenvalues --- 0.02084 0.02089 0.02108 0.02136 0.02148 Eigenvalues --- 0.02154 0.02160 0.02176 0.02192 0.02207 Eigenvalues --- 0.02218 0.02229 0.02255 0.02312 0.02390 Eigenvalues --- 0.02426 0.02901 0.03430 0.04272 0.04457 Eigenvalues --- 0.04554 0.04881 0.05194 0.05389 0.05492 Eigenvalues --- 0.05575 0.05679 0.06208 0.06884 0.07308 Eigenvalues --- 0.07711 0.08208 0.08390 0.09889 0.12896 Eigenvalues --- 0.14384 0.15433 0.15756 0.15911 0.15966 Eigenvalues --- 0.16002 0.16005 0.16010 0.16025 0.16028 Eigenvalues --- 0.16087 0.16108 0.16220 0.17554 0.18474 Eigenvalues --- 0.18997 0.19515 0.20742 0.21338 0.22051 Eigenvalues --- 0.22439 0.22830 0.23039 0.23598 0.23866 Eigenvalues --- 0.24059 0.24160 0.24704 0.24978 0.25027 Eigenvalues --- 0.25186 0.25270 0.25540 0.25723 0.26065 Eigenvalues --- 0.28141 0.28311 0.28457 0.30223 0.31302 Eigenvalues --- 0.32226 0.32345 0.34072 0.34159 0.34433 Eigenvalues --- 0.34451 0.34689 0.34910 0.35333 0.35412 Eigenvalues --- 0.35448 0.35464 0.35551 0.35581 0.35797 Eigenvalues --- 0.35835 0.36145 0.36287 0.37025 0.37975 Eigenvalues --- 0.38611 0.39778 0.41358 0.42644 0.42740 Eigenvalues --- 0.43776 0.44885 0.45028 0.45637 0.46108 Eigenvalues --- 0.46381 0.46723 0.46884 0.47203 0.47335 Eigenvalues --- 0.48451 0.49305 0.51334 0.51932 0.52473 Eigenvalues --- 0.54058 0.54889 0.56544 0.59498 0.62071 Eigenvalues --- 0.67877 0.73218 1.34623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.27744865D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07095907D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 -0.00000 0.00000 -0.00000 -0.00000 3.31651 R2 3.26913 -0.00000 0.00000 -0.00000 -0.00000 3.26913 R3 2.58101 -0.00000 0.00000 -0.00000 -0.00000 2.58101 R4 2.54679 -0.00000 0.00000 -0.00000 -0.00000 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84283 0.00000 0.00000 0.00000 0.00000 1.84283 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55923 0.00000 0.00000 0.00000 0.00000 2.55923 R9 2.73527 0.00000 0.00000 0.00000 0.00000 2.73527 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.46453 0.00000 0.00000 0.00000 0.00000 2.46453 R14 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R18 2.94968 -0.00000 0.00000 -0.00000 -0.00000 2.94968 R19 2.06194 0.00000 0.00000 0.00000 0.00000 2.06194 R20 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R21 2.97288 -0.00000 0.00000 0.00000 0.00000 2.97288 R22 2.88789 -0.00000 0.00000 -0.00000 -0.00000 2.88789 R23 2.91134 -0.00000 0.00000 -0.00000 -0.00000 2.91134 R24 2.84912 0.00000 0.00000 -0.00000 -0.00000 2.84912 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78246 -0.00000 0.00000 -0.00000 -0.00000 2.78246 R32 2.70747 0.00000 0.00000 0.00000 0.00000 2.70747 R33 2.65633 -0.00000 0.00000 -0.00000 -0.00000 2.65633 R34 2.65555 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.86805 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10197 A5 2.26482 0.00000 0.00000 0.00000 0.00000 2.26482 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78651 0.00000 0.00000 0.00000 0.00000 1.78651 A8 1.96732 -0.00000 0.00000 -0.00000 -0.00000 1.96732 A9 2.01421 -0.00000 0.00000 -0.00000 -0.00000 2.01421 A10 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14790 A12 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A13 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A14 2.21194 -0.00000 0.00000 -0.00000 -0.00000 2.21194 A15 1.95501 -0.00000 0.00000 -0.00000 -0.00000 1.95501 A16 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A17 1.85699 -0.00000 0.00000 -0.00000 -0.00000 1.85699 A18 1.92397 -0.00000 0.00000 0.00000 0.00000 1.92397 A19 1.91582 0.00000 0.00000 -0.00000 -0.00000 1.91582 A20 1.90124 -0.00000 0.00000 -0.00000 -0.00000 1.90124 A21 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0.00000 0.00000 2.09972 A59 2.08730 -0.00000 0.00000 -0.00000 -0.00000 2.08730 A60 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A61 2.08867 0.00000 0.00000 -0.00000 -0.00000 2.08867 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A64 2.08068 0.00000 0.00000 -0.00000 -0.00000 2.08068 A65 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A66 2.10449 -0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13486 0.00000 0.00000 -0.00000 -0.00000 2.13486 A68 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 A69 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 -0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13692 0.00000 0.00000 -0.00000 -0.00000 2.13692 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12499 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0.00000 0.00000 -3.13997 D120 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D121 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D122 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00150 D123 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.348820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012841 7.924364 6.660126 2 9 0 -2.047337 10.794594 2.836738 3 9 0 2.376565 9.523803 -0.064617 4 8 0 1.081048 8.395014 4.428876 5 7 0 1.118292 11.148970 5.103254 6 7 0 2.119164 10.854310 5.977001 7 7 0 2.779817 12.463102 4.512590 8 7 0 -0.512588 7.355225 6.483317 9 7 0 3.788962 4.319993 12.032128 10 6 0 3.084711 11.670556 5.580853 11 6 0 1.538773 12.101055 4.236754 12 6 0 -0.117568 10.395736 5.122928 13 6 0 -0.068494 9.165838 4.163053 14 6 0 -1.364869 8.293867 4.347393 15 6 0 -1.341903 7.065307 3.418090 16 6 0 -1.496076 7.845192 5.780782 17 6 0 -2.218991 7.247919 8.040324 18 6 0 -0.892247 7.016371 7.771539 19 6 0 2.999877 4.781357 11.312378 20 6 0 0.106376 6.451579 8.694451 21 6 0 -0.134391 6.378060 10.077392 22 6 0 0.807487 5.830402 10.936996 23 6 0 2.025034 5.346965 10.427794 24 6 0 2.280083 5.425257 9.048963 25 6 0 1.329623 5.971709 8.196310 26 6 0 0.045855 9.656481 2.720277 27 6 0 1.172545 9.349260 1.951803 28 6 0 1.280205 9.835471 0.654517 29 6 0 0.300908 10.631979 0.073375 30 6 0 -0.828011 10.946910 0.829180 31 6 0 -0.932498 10.457544 2.123320 32 1 0 4.041263 11.700776 6.083780 33 1 0 0.914567 12.485591 3.442676 34 1 0 0.968409 8.011561 5.318402 35 1 0 -2.228174 8.916162 4.099641 36 1 0 -2.765653 7.040912 8.948202 37 1 0 -1.057996 6.769557 10.490730 38 1 0 0.614168 5.780911 12.003034 39 1 0 3.220596 5.055684 8.655090 40 1 0 1.525101 6.026208 7.131982 41 1 0 1.961841 8.743130 2.375063 42 1 0 0.426984 10.992433 -0.940758 43 1 0 -1.626484 11.563837 0.433151 44 1 0 -0.946149 11.052344 4.852960 45 1 0 -0.255043 10.056688 6.149955 46 1 0 -0.444970 6.473760 3.611348 47 1 0 -2.223081 6.440152 3.585298 48 1 0 -1.332250 7.379114 2.371521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877367 0.000000 3 F 8.765048 5.440927 0.000000 4 O 4.686141 4.252021 4.810822 0.000000 5 N 5.467009 3.909461 5.561592 2.835568 0.000000 6 N 5.948842 5.217715 6.191741 3.085857 1.360883 7 N 7.665960 5.375297 5.454623 4.409327 2.199203 8 N 2.570301 5.242351 7.478327 2.800280 4.353945 9 N 9.386928 12.670360 13.244083 9.041462 10.088443 10 C 7.237329 5.885184 6.081230 4.008852 2.089727 11 C 6.635863 4.065350 5.083888 3.739140 1.354287 12 C 4.105273 3.018238 5.821648 2.433368 1.447445 13 C 4.055343 2.885789 4.896902 1.409355 2.495045 14 C 2.863753 3.000246 5.914128 2.449364 3.858630 15 C 3.747107 3.839687 5.656894 2.942873 5.056544 16 C 1.755019 4.203601 7.209977 2.961676 4.267190 17 C 1.729948 6.299656 9.591082 5.024803 5.914561 18 C 2.560588 6.321508 8.853118 4.119218 5.314169 19 C 8.226465 11.552916 12.341611 8.007686 9.090659 20 C 4.004634 7.603490 9.555815 4.787699 5.998846 21 C 4.728026 8.694377 10.911506 6.119733 7.005201 22 C 6.105014 9.920050 11.710624 7.000550 7.900399 23 C 6.798418 10.192399 11.298683 6.794758 7.926927 24 C 6.321955 9.281599 9.993234 5.621596 7.048352 25 C 5.002971 7.961727 9.052977 4.486398 6.034542 26 C 5.279987 2.385439 3.633930 2.362675 3.009355 27 C 6.458799 3.638645 2.355012 2.656096 3.629537 28 C 7.625609 4.093231 1.347701 4.044794 4.641417 29 C 7.854769 3.629997 2.357000 4.958127 5.122019 30 C 6.921647 2.353773 3.618482 4.807753 4.700705 31 C 5.597091 1.365809 4.075395 3.691068 3.682908 32 H 8.022085 6.959562 6.731510 4.735995 3.132042 33 H 6.825050 3.464031 4.817752 4.211072 2.141396 34 H 4.202163 4.795691 5.765993 0.975183 3.148347 35 H 2.855775 2.270712 6.238100 3.366146 4.146263 36 H 2.465134 7.208058 10.669493 6.087283 6.837017 37 H 4.452923 8.704212 11.436671 6.630513 7.276014 38 H 6.804135 10.781540 12.757096 8.026169 8.756550 39 H 7.145974 9.723139 9.834112 5.795660 7.359575 40 H 4.941514 7.344994 8.046689 3.621492 5.524845 41 H 6.616616 4.527158 2.594896 2.261665 3.733988 42 H 8.889257 4.520054 2.593330 6.000613 6.085433 43 H 7.344588 2.558532 4.520389 5.773906 5.432842 44 H 4.161890 2.311753 6.128575 3.369092 2.081802 45 H 3.523142 3.838518 6.769803 2.740149 2.043211 46 H 4.241846 4.673030 5.547661 2.586174 5.150452 47 H 3.504451 4.421809 6.632309 3.930697 5.970086 48 H 4.638299 3.520409 4.928464 3.329980 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407501 6.388592 0.000000 9 N 9.063668 11.129782 7.648874 0.000000 10 C 1.324943 1.364653 5.690086 9.805391 0.000000 11 C 2.218036 1.321875 5.637200 11.241713 2.093288 12 C 2.437765 3.611281 3.354311 9.995632 3.476989 13 C 3.305630 4.371156 2.976434 10.014216 4.269247 14 C 4.620604 5.881176 2.483869 10.070194 5.720334 15 C 5.734418 6.879150 3.188641 10.395392 6.743944 16 C 4.707786 6.420021 1.304174 8.912798 5.971348 17 C 6.006908 8.039349 2.312487 7.784776 7.330619 18 C 5.197956 7.332918 1.385093 6.880173 6.502057 19 C 8.131585 10.261324 6.502465 1.163422 8.962067 20 C 5.551567 7.795747 2.467551 5.407881 6.767769 21 C 6.475224 8.745706 3.743696 4.842451 7.654541 22 C 7.180648 9.442235 4.889064 3.517078 8.245084 23 C 7.081615 9.284328 5.102111 2.596151 8.037634 24 C 6.239989 8.388068 4.255153 3.521022 7.188809 25 C 5.421117 7.603358 2.870925 4.846649 6.511360 26 C 4.042233 4.308602 4.446134 11.366596 4.634009 27 C 4.400395 4.340157 5.229767 11.565125 4.713258 28 C 5.483677 4.902857 6.583360 12.890476 5.558108 29 C 6.181285 5.404131 7.244739 13.964937 6.257837 30 C 5.932493 5.374269 6.705889 13.810810 6.197697 31 C 4.931624 4.848933 5.367520 12.575618 5.437270 32 H 2.102944 2.154305 6.307218 9.482744 1.081130 33 H 3.245756 2.150437 6.132122 12.194991 3.153666 34 H 3.136751 4.873064 1.995283 8.164392 4.235075 35 H 5.116663 6.150713 3.325909 10.966085 6.165016 36 H 6.872516 8.934598 3.354215 7.738021 8.185317 37 H 6.866826 9.104033 4.086544 5.645287 8.080143 38 H 8.019817 10.268811 5.849387 3.494917 9.057368 39 H 6.481464 8.498496 4.892970 3.502666 7.295610 40 H 4.999746 7.061808 2.517783 5.661066 6.057809 41 H 4.178012 4.367642 4.992677 10.777821 4.484167 42 H 7.123057 6.118635 8.320395 14.970642 7.074940 43 H 6.728118 6.071736 7.453703 14.708385 6.978939 44 H 3.270906 3.998614 4.063831 10.921825 4.142445 45 H 2.510572 4.205017 2.734111 9.157707 3.752653 46 H 5.600028 6.861757 3.004955 9.668217 6.583638 47 H 6.637780 7.884465 3.487357 10.582470 7.714404 48 H 6.081835 6.880421 4.192765 11.353958 6.944482 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347273 1.560902 0.000000 14 C 4.789370 2.564190 1.573183 0.000000 15 C 5.858948 3.936652 2.566861 1.540614 0.000000 16 C 5.450386 2.972933 2.529653 1.507690 2.492851 17 C 7.220863 4.778696 4.830764 3.932082 4.708256 18 C 6.652713 4.362956 4.280181 3.685126 4.376883 19 C 10.284808 8.919026 8.930366 8.938667 9.294475 20 C 7.337534 5.325627 5.285012 4.945251 5.505830 21 C 8.346568 6.378771 6.538765 6.165816 6.802698 22 C 9.205928 7.449926 7.601235 7.362789 7.916996 23 C 9.175138 7.630363 7.629786 7.559561 7.963976 24 C 8.262758 6.772602 6.586340 6.604496 6.893132 25 C 7.300049 5.577819 5.331450 5.240885 5.582509 26 C 3.241056 2.519114 1.528205 2.548405 3.021093 27 C 3.595483 3.579879 2.542331 3.645706 3.699849 28 C 4.246427 4.715332 3.818013 4.796904 4.710265 29 C 4.585218 5.072368 4.360217 5.148671 5.158207 30 C 4.306423 4.386888 3.855358 4.438994 4.693972 31 C 3.643475 3.108951 2.564277 3.132880 3.653945 32 H 3.135951 4.463434 5.196654 6.621808 7.587619 33 H 1.080769 2.873333 3.536398 4.856428 5.871264 34 H 4.268400 2.627136 1.934517 2.542979 3.137535 35 H 4.934798 2.773249 2.174988 1.092669 2.162326 36 H 8.144377 5.735846 5.889621 4.969864 5.710500 37 H 8.618602 6.545753 6.838185 6.337057 7.084512 38 H 10.055557 8.316725 8.566741 8.297011 8.898155 39 H 8.484543 7.220503 6.920251 7.075916 7.230571 40 H 6.729509 5.082070 4.605579 4.609571 4.805459 41 H 3.862711 3.821755 2.738221 3.893446 3.849379 42 H 5.410337 6.117260 5.443422 6.201414 6.127874 43 H 4.977434 5.063131 4.699989 5.107096 5.406258 44 H 2.766648 1.091129 2.192066 2.835510 4.255812 45 H 3.325290 1.090246 2.185450 2.754720 4.194367 46 H 5.999401 4.215917 2.773697 2.168125 1.091679 47 H 6.828013 4.737524 3.522132 2.180270 1.093276 48 H 5.832546 4.259777 2.828259 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758816 6.635273 5.716770 0.000000 20 C 3.605478 2.543496 1.472415 4.244471 0.000000 21 C 4.739991 3.041687 2.509730 3.728041 1.405667 22 C 5.996025 4.422628 3.783614 2.459264 2.430314 23 C 6.343033 5.227369 4.284056 1.432732 2.811742 24 C 5.549456 4.957935 3.771887 2.460846 2.429818 25 C 4.162846 3.774349 2.491678 3.730491 1.405259 26 C 3.876211 6.263673 5.776285 10.311028 6.779810 27 C 4.903553 7.279302 6.601142 10.574746 7.415967 28 C 6.160157 8.572627 7.957316 11.920208 8.801655 29 C 6.600745 9.015211 8.588247 12.954899 9.583139 30 C 5.880929 8.223013 7.978071 12.750067 9.107336 31 C 4.529794 6.853297 6.614051 11.494410 7.765744 32 H 6.754218 7.927596 7.009401 8.735049 7.060666 33 H 5.728110 7.641385 7.205276 11.208745 8.040125 34 H 2.512998 4.260460 3.235788 7.105550 3.817637 35 H 2.123483 4.279264 4.344738 9.821034 5.712843 36 H 3.505887 1.079785 2.212417 6.628443 2.942831 37 H 4.851032 2.753403 2.735395 4.592862 2.164138 38 H 6.887002 5.087433 4.658454 2.677260 3.413850 39 H 6.187891 5.896859 4.641168 2.680514 3.412981 40 H 3.776500 4.041768 2.689429 4.604382 2.152912 41 H 4.935829 7.197930 6.344248 9.831011 6.973423 42 H 7.666968 10.083769 9.667139 13.976287 10.656426 43 H 6.514790 8.766259 8.664323 13.629484 9.868489 44 H 3.383652 5.123775 4.980973 9.829572 6.085384 45 H 2.562648 3.914048 3.504154 8.066861 4.427403 46 H 2.773462 4.833456 4.219203 8.604480 5.112965 47 H 2.706072 4.527666 4.430324 9.473050 5.615154 48 H 3.444870 5.739238 5.430045 10.269109 6.550528 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056530 9.095792 9.049580 7.933933 6.724028 27 C 8.749932 9.656569 9.412095 8.184993 7.101155 28 C 10.136338 11.045063 10.780464 9.535012 8.474063 29 C 10.879599 11.888231 11.752361 10.563535 9.421171 30 C 10.338516 11.446460 11.473126 10.378522 9.147820 31 C 8.974765 10.105388 10.189666 9.143802 7.881695 32 H 7.855974 8.274799 7.956541 7.160740 6.681167 33 H 9.078640 10.023365 10.049129 9.118300 8.074650 34 H 5.150968 6.029258 5.858533 4.725097 3.545960 35 H 6.823444 8.092378 8.418697 7.550270 6.173364 36 H 2.939044 4.264735 5.292384 5.299051 4.298817 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150587 1.084555 2.158757 3.410030 3.878070 39 H 3.876540 3.410334 2.157938 1.084567 2.150665 40 H 3.398994 3.877041 3.402012 2.146149 1.083502 41 H 8.325480 9.117194 8.739818 7.459926 6.478225 42 H 11.958562 12.956558 12.793321 11.585420 10.464629 43 H 11.051244 12.211767 12.323797 11.277218 10.013846 44 H 7.057093 8.207278 8.512229 7.725226 6.493842 45 H 5.382530 6.473502 6.758709 6.023394 4.835887 46 H 6.474206 7.459737 7.337201 6.171947 4.941975 47 H 6.820100 7.975187 8.127810 7.152631 5.839742 48 H 7.862406 8.963501 8.961279 7.839307 6.557022 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389584 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608527 5.552694 6.370220 7.159439 7.203400 33 H 3.046372 3.482216 3.864021 3.894181 3.497782 34 H 3.210471 3.628374 5.017538 5.901056 5.656546 35 H 2.760783 4.045450 5.002272 5.054809 4.096377 36 H 7.316614 8.353890 9.641771 10.052966 9.215736 37 H 8.362581 9.194751 10.564946 11.193132 10.528471 38 H 10.075346 10.680456 12.069461 12.882071 12.394451 39 H 8.152810 8.219694 9.519488 10.642626 10.599180 40 H 5.901711 6.164513 7.518511 8.516790 8.335211 41 H 2.150438 1.081448 2.148980 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735112 3.975684 4.905543 4.957448 4.026894 45 H 3.466034 4.490316 5.710145 6.129018 5.425074 46 H 3.341352 3.693094 4.797935 5.510388 5.281689 47 H 4.030026 4.760409 5.691281 6.022917 5.463814 48 H 2.684624 3.214285 3.975765 4.304626 3.919468 31 32 33 34 35 31 C 0.000000 32 H 6.478362 0.000000 33 H 3.043899 4.167445 0.000000 34 H 4.450261 4.861949 4.851617 0.000000 35 H 2.821431 7.141199 4.800963 3.538618 0.000000 36 H 7.849385 8.732317 8.573177 5.297247 5.226279 37 H 9.144973 8.351082 9.286501 5.692264 6.842751 38 H 11.039557 9.045847 10.877624 7.055890 8.965062 39 H 9.438871 7.172333 9.364323 4.994301 8.083594 40 H 7.124831 6.295277 7.463736 2.746016 5.624411 41 H 3.373394 5.179407 4.030210 3.191449 4.534350 42 H 3.394537 7.931514 4.656367 6.953836 6.063529 43 H 2.135925 8.004482 4.045221 6.574026 4.562385 44 H 2.793726 5.177805 2.739591 3.623331 2.602758 45 H 4.102854 4.600615 3.820591 2.524056 3.065588 46 H 4.280472 7.318532 6.165947 2.697500 3.063262 47 H 4.465694 8.553280 6.812673 3.957093 2.528874 48 H 3.114182 7.831492 5.680815 3.791718 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317135 0.000000 38 H 4.726816 2.461832 0.000000 39 H 6.313654 4.961178 4.304435 0.000000 40 H 4.768527 4.301877 4.961565 2.477192 0.000000 41 H 8.273627 8.881355 10.163110 7.390566 5.495515 42 H 11.117509 12.276676 13.954811 11.624524 9.541404 43 H 9.708793 11.156307 13.127260 11.552079 9.245115 44 H 6.014415 7.080905 9.019210 8.232733 6.046740 45 H 4.819570 5.503844 7.300434 6.585273 4.514207 46 H 5.847157 6.912973 8.486590 6.394267 4.059107 47 H 5.423656 7.010772 8.907462 7.566582 5.176793 48 H 6.739567 8.146676 9.955342 8.099998 5.714613 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464174 5.954516 4.501021 0.000000 45 H 4.570538 7.184636 6.069118 1.775148 0.000000 46 H 3.531456 6.473050 6.116028 4.770347 4.395221 47 H 4.927672 6.944875 6.045172 4.950741 4.850770 48 H 3.565330 5.207895 4.621229 4.449632 4.754612 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319811 0.0727030 0.0650475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2302787726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1716395972 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000023 0.000014 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000079 -0.000000497 -0.000000488 2 9 0.000000045 -0.000000333 -0.000000306 3 9 0.000000564 0.000000405 0.000000268 4 8 0.000000174 0.000000086 0.000000149 5 7 -0.000000250 0.000000233 0.000000166 6 7 -0.000000521 0.000000124 0.000000258 7 7 -0.000000652 0.000000387 0.000000358 8 7 0.000000020 -0.000000121 -0.000000031 9 7 -0.000000218 0.000000445 0.000000343 10 6 -0.000000429 0.000000485 0.000000351 11 6 -0.000000290 0.000000263 0.000000190 12 6 -0.000000207 -0.000000073 -0.000000027 13 6 0.000000048 -0.000000133 -0.000000006 14 6 0.000000156 -0.000000219 -0.000000278 15 6 0.000000434 -0.000000238 -0.000000233 16 6 0.000000067 -0.000000335 -0.000000247 17 6 -0.000000199 -0.000000441 -0.000000307 18 6 0.000000076 -0.000000254 -0.000000274 19 6 -0.000000096 0.000000262 0.000000348 20 6 -0.000000136 -0.000000074 -0.000000020 21 6 -0.000000288 -0.000000140 -0.000000140 22 6 -0.000000351 0.000000007 0.000000024 23 6 -0.000000141 0.000000173 0.000000174 24 6 0.000000060 0.000000230 0.000000157 25 6 0.000000004 0.000000145 0.000000041 26 6 0.000000149 0.000000008 -0.000000020 27 6 0.000000339 0.000000173 0.000000144 28 6 0.000000454 0.000000190 0.000000177 29 6 0.000000352 0.000000120 -0.000000021 30 6 0.000000171 -0.000000100 -0.000000063 31 6 0.000000033 -0.000000083 -0.000000085 32 1 -0.000000567 0.000000549 0.000000540 33 1 -0.000000329 0.000000092 0.000000175 34 1 0.000000118 0.000000153 -0.000000029 35 1 0.000000131 -0.000000373 -0.000000302 36 1 -0.000000222 -0.000000532 -0.000000413 37 1 -0.000000341 -0.000000317 -0.000000202 38 1 -0.000000404 -0.000000072 0.000000005 39 1 0.000000146 0.000000384 0.000000308 40 1 0.000000184 0.000000150 0.000000117 41 1 0.000000351 0.000000305 0.000000215 42 1 0.000000437 0.000000115 0.000000052 43 1 0.000000194 -0.000000232 -0.000000194 44 1 -0.000000346 -0.000000163 -0.000000148 45 1 -0.000000356 -0.000000115 -0.000000016 46 1 0.000000555 -0.000000078 -0.000000128 47 1 0.000000591 -0.000000349 -0.000000369 48 1 0.000000568 -0.000000212 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000652 RMS 0.000000276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000026 Search for a local minimum. Step number 37 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 27 28 29 30 36 37 DE= 3.64D-12 DEPred=-3.35D-11 R=-1.09D-01 Trust test=-1.09D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00187 0.00222 0.00286 0.00394 0.00460 Eigenvalues --- 0.00724 0.00923 0.01040 0.01528 0.01558 Eigenvalues --- 0.01751 0.01940 0.01971 0.01987 0.02037 Eigenvalues --- 0.02085 0.02091 0.02112 0.02135 0.02148 Eigenvalues --- 0.02153 0.02162 0.02181 0.02183 0.02198 Eigenvalues --- 0.02218 0.02224 0.02232 0.02297 0.02375 Eigenvalues --- 0.02436 0.02758 0.03463 0.04388 0.04530 Eigenvalues --- 0.04643 0.05045 0.05174 0.05390 0.05529 Eigenvalues --- 0.05604 0.05830 0.06198 0.07045 0.07154 Eigenvalues --- 0.07718 0.08156 0.08699 0.09751 0.12887 Eigenvalues --- 0.14835 0.15462 0.15725 0.15812 0.15919 Eigenvalues --- 0.15977 0.16004 0.16006 0.16016 0.16031 Eigenvalues --- 0.16072 0.16130 0.16203 0.17582 0.18377 Eigenvalues --- 0.19082 0.19293 0.20163 0.21101 0.22051 Eigenvalues --- 0.22442 0.22702 0.22991 0.23550 0.23815 Eigenvalues --- 0.24112 0.24218 0.24715 0.25003 0.25084 Eigenvalues --- 0.25185 0.25310 0.25608 0.25832 0.26141 Eigenvalues --- 0.27687 0.27747 0.28352 0.30039 0.30951 Eigenvalues --- 0.32091 0.32357 0.33945 0.34218 0.34411 Eigenvalues --- 0.34454 0.34765 0.34959 0.35337 0.35415 Eigenvalues --- 0.35446 0.35473 0.35561 0.35599 0.35753 Eigenvalues --- 0.35797 0.36142 0.36393 0.36878 0.37902 Eigenvalues --- 0.38680 0.39351 0.41355 0.42565 0.42717 Eigenvalues --- 0.43495 0.44895 0.45090 0.45549 0.46028 Eigenvalues --- 0.46384 0.46712 0.47052 0.47165 0.47251 Eigenvalues --- 0.47991 0.50979 0.51068 0.51700 0.52240 Eigenvalues --- 0.52604 0.53313 0.55622 0.59307 0.61109 Eigenvalues --- 0.63051 0.80154 1.30223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-6.56956822D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86580716D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 -0.00000 0.00000 0.00000 0.00000 3.31651 R2 3.26913 0.00000 0.00000 0.00000 0.00000 3.26913 R3 2.58101 -0.00000 0.00000 -0.00000 -0.00000 2.58100 R4 2.54678 0.00000 0.00000 0.00000 0.00000 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84283 -0.00000 0.00000 -0.00000 -0.00000 1.84283 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55923 0.00000 0.00000 0.00000 0.00000 2.55923 R9 2.73527 0.00000 0.00000 0.00000 0.00000 2.73528 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57882 0.00000 0.00000 -0.00000 -0.00000 2.57882 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.46453 0.00000 0.00000 -0.00000 -0.00000 2.46453 R14 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.04304 0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R18 2.94968 0.00000 0.00000 -0.00000 -0.00000 2.94968 R19 2.06194 0.00000 0.00000 0.00000 0.00000 2.06194 R20 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R21 2.97288 -0.00000 0.00000 -0.00000 -0.00000 2.97288 R22 2.88789 -0.00000 0.00000 -0.00000 -0.00000 2.88789 R23 2.91134 -0.00000 0.00000 0.00000 0.00000 2.91134 R24 2.84912 0.00000 0.00000 -0.00000 -0.00000 2.84912 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R30 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78246 -0.00000 0.00000 -0.00000 -0.00000 2.78246 R32 2.70747 0.00000 0.00000 0.00000 0.00000 2.70747 R33 2.65633 -0.00000 0.00000 0.00000 0.00000 2.65633 R34 2.65555 0.00000 0.00000 0.00000 0.00000 2.65555 R35 2.62256 0.00000 0.00000 0.00000 0.00000 2.62256 R36 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05030 R37 2.65600 0.00000 0.00000 0.00000 0.00000 2.65600 R38 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R39 2.65394 0.00000 0.00000 0.00000 0.00000 2.65394 R40 2.62461 0.00000 0.00000 0.00000 0.00000 2.62461 R41 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 R43 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R44 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62609 R48 2.63539 0.00000 0.00000 0.00000 0.00000 2.63539 R49 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 -0.00000 0.00000 -0.00000 -0.00000 1.55631 A2 1.86805 0.00000 0.00000 -0.00000 -0.00000 1.86805 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10197 -0.00000 0.00000 -0.00000 -0.00000 2.10197 A5 2.26482 -0.00000 0.00000 -0.00000 -0.00000 2.26482 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78651 0.00000 0.00000 0.00000 0.00000 1.78651 A8 1.96732 0.00000 0.00000 0.00000 0.00000 1.96732 A9 2.01421 -0.00000 0.00000 -0.00000 -0.00000 2.01421 A10 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14790 A12 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A13 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A14 2.21194 0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95501 -0.00000 0.00000 -0.00000 -0.00000 1.95501 A16 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A17 1.85699 0.00000 0.00000 0.00000 0.00000 1.85699 A18 1.92397 0.00000 0.00000 -0.00000 -0.00000 1.92397 A19 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A20 1.90124 -0.00000 0.00000 -0.00000 -0.00000 1.90124 A21 1.91836 -0.00000 0.00000 0.00000 0.00000 1.91836 A22 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A23 1.86778 -0.00000 0.00000 -0.00000 -0.00000 1.86778 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A26 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A29 1.88476 0.00000 0.00000 0.00000 0.00000 1.88476 A30 1.91501 -0.00000 0.00000 -0.00000 -0.00000 1.91501 A31 1.90622 0.00000 0.00000 0.00000 0.00000 1.90622 A32 1.89262 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A33 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93021 0.00000 0.00000 0.00000 0.00000 1.93021 A35 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A36 1.90211 0.00000 0.00000 -0.00000 -0.00000 1.90211 A37 1.89434 0.00000 0.00000 0.00000 0.00000 1.89434 A38 1.89425 -0.00000 0.00000 -0.00000 -0.00000 1.89425 A39 1.98098 0.00000 0.00000 -0.00000 -0.00000 1.98098 A40 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A41 2.16315 0.00000 0.00000 0.00000 0.00000 2.16315 A42 1.93167 -0.00000 0.00000 0.00000 0.00000 1.93167 A43 2.11000 0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24122 0.00000 0.00000 0.00000 0.00000 2.24122 A45 1.98841 -0.00000 0.00000 -0.00000 -0.00000 1.98841 A46 2.08392 0.00000 0.00000 -0.00000 -0.00000 2.08392 A47 2.21080 -0.00000 0.00000 0.00000 0.00000 2.21080 A48 2.11830 0.00000 0.00000 0.00000 0.00000 2.11830 A49 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A50 2.07144 0.00000 0.00000 -0.00000 -0.00000 2.07144 A51 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A52 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A53 2.07621 -0.00000 0.00000 -0.00000 -0.00000 2.07621 A54 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A55 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A56 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A57 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A58 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A59 2.08730 -0.00000 0.00000 -0.00000 -0.00000 2.08730 A60 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A61 2.08867 0.00000 0.00000 -0.00000 -0.00000 2.08867 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A64 2.08068 0.00000 0.00000 0.00000 0.00000 2.08068 A65 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13486 0.00000 0.00000 0.00000 0.00000 2.13486 A68 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 A69 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13692 -0.00000 0.00000 -0.00000 -0.00000 2.13692 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07833 -0.00000 0.00000 0.00000 0.00000 2.07833 A81 2.08230 0.00000 0.00000 0.00000 0.00000 2.08230 A82 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 A83 2.15023 -0.00000 0.00000 -0.00000 -0.00000 2.15023 A84 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 A85 3.14451 -0.00000 0.00000 0.00000 0.00000 3.14451 D1 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D2 3.13233 -0.00000 0.00000 -0.00000 -0.00000 3.13233 D3 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D4 -3.11018 -0.00000 0.00000 -0.00000 -0.00000 -3.11018 D5 1.16545 0.00000 0.00000 -0.00000 -0.00000 1.16544 D6 -0.95004 -0.00000 0.00000 -0.00000 -0.00000 -0.95004 D7 -3.04872 -0.00000 0.00000 -0.00000 -0.00000 -3.04872 D8 0.01089 0.00000 0.00000 0.00000 0.00000 0.01089 D9 3.06182 0.00000 0.00000 0.00000 0.00000 3.06182 D10 -0.01325 -0.00000 0.00000 -0.00000 -0.00000 -0.01325 D11 3.12866 -0.00000 0.00000 -0.00000 -0.00000 3.12866 D12 -3.05311 -0.00000 0.00000 -0.00000 -0.00000 -3.05311 D13 0.08880 0.00000 0.00000 -0.00000 -0.00000 0.08880 D14 -1.58484 0.00000 0.00000 0.00000 0.00000 -1.58484 D15 2.55981 0.00000 0.00000 0.00001 0.00001 2.55981 D16 0.50870 0.00000 0.00000 0.00001 0.00001 0.50871 D17 1.44553 0.00000 0.00000 0.00000 0.00000 1.44553 D18 -0.69301 0.00000 0.00000 0.00001 0.00001 -0.69301 D19 -2.74412 0.00000 0.00000 0.00001 0.00001 -2.74411 D20 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00549 D21 3.12873 -0.00000 0.00000 -0.00000 -0.00000 3.12873 D22 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D23 -3.13618 -0.00000 0.00000 0.00000 0.00000 -3.13618 D24 0.00909 0.00000 0.00000 0.00000 0.00000 0.00909 D25 -3.13284 0.00000 0.00000 0.00000 0.00000 -3.13284 D26 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D27 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13937 D28 0.01286 -0.00000 0.00000 -0.00000 -0.00000 0.01285 D29 -3.13896 0.00000 0.00000 -0.00000 -0.00000 -3.13896 D30 0.90719 -0.00000 0.00000 0.00000 0.00000 0.90719 D31 3.02784 0.00000 0.00000 0.00000 0.00000 3.02785 D32 -1.13748 0.00000 0.00000 0.00000 0.00000 -1.13748 D33 3.03723 -0.00000 0.00000 -0.00000 -0.00000 3.03723 D34 -1.12530 0.00000 0.00000 -0.00000 -0.00000 -1.12530 D35 0.99256 0.00000 0.00000 -0.00000 -0.00000 0.99256 D36 -1.15163 -0.00000 0.00000 -0.00000 -0.00000 -1.15163 D37 0.96903 0.00000 0.00000 -0.00000 -0.00000 0.96903 D38 3.08689 0.00000 0.00000 -0.00000 -0.00000 3.08689 D39 -1.01873 0.00000 0.00000 0.00000 0.00000 -1.01873 D40 1.10891 0.00000 0.00000 0.00000 0.00000 1.10891 D41 -3.10820 0.00000 0.00000 -0.00000 -0.00000 -3.10820 D42 -3.13538 0.00000 0.00000 -0.00000 -0.00000 -3.13538 D43 -1.00774 0.00000 0.00000 -0.00000 -0.00000 -1.00774 D44 1.05834 0.00000 0.00000 -0.00000 -0.00000 1.05834 D45 1.04294 0.00000 0.00000 0.00000 0.00000 1.04294 D46 -3.11260 0.00000 0.00000 0.00000 0.00000 -3.11260 D47 -1.04652 0.00000 0.00000 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0.00001 -1.78607 D66 1.34570 0.00000 0.00000 0.00001 0.00001 1.34571 D67 0.29467 0.00000 0.00000 0.00001 0.00001 0.29467 D68 -2.85674 0.00000 0.00000 0.00001 0.00001 -2.85674 D69 -0.01286 -0.00000 0.00000 0.00000 0.00000 -0.01286 D70 3.13984 -0.00000 0.00000 0.00000 0.00000 3.13984 D71 3.10245 0.00000 0.00000 0.00000 0.00000 3.10246 D72 -0.02804 -0.00000 0.00000 0.00000 0.00000 -0.02803 D73 2.88350 0.00000 0.00000 0.00001 0.00001 2.88351 D74 -0.25866 0.00000 0.00000 0.00001 0.00001 -0.25865 D75 -0.26974 0.00000 0.00000 0.00001 0.00001 -0.26973 D76 2.87129 0.00000 0.00000 0.00001 0.00001 2.87130 D77 3.12911 0.00000 0.00000 -0.00000 -0.00000 3.12911 D78 -0.03346 0.00000 0.00000 0.00000 0.00000 -0.03346 D79 -0.01192 0.00000 0.00000 0.00000 0.00000 -0.01192 D80 3.10869 0.00000 0.00000 0.00000 0.00000 3.10869 D81 -3.13227 -0.00000 0.00000 0.00000 0.00000 -3.13227 D82 0.00290 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D83 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D84 -3.13924 0.00000 0.00000 -0.00000 -0.00000 -3.13924 D85 0.00640 0.00000 0.00000 -0.00000 -0.00000 0.00640 D86 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D87 -3.11446 0.00000 0.00000 -0.00000 -0.00000 -3.11446 D88 0.01724 -0.00000 0.00000 -0.00000 -0.00000 0.01724 D89 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D90 0.00244 -0.00000 0.00000 0.00000 0.00000 0.00244 D91 0.00945 -0.00000 0.00000 -0.00000 -0.00000 0.00945 D92 -3.12933 0.00000 0.00000 -0.00000 -0.00000 -3.12933 D93 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D94 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D95 -0.00555 -0.00000 0.00000 0.00000 0.00000 -0.00555 D96 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D97 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D98 -3.13527 -0.00000 0.00000 0.00000 0.00000 -3.13527 D99 3.13953 0.00000 0.00000 -0.00000 -0.00000 3.13953 D100 0.00440 -0.00000 0.00000 0.00000 0.00000 0.00440 D101 -3.10853 0.00000 0.00000 0.00000 0.00000 -3.10853 D102 0.02069 0.00000 0.00000 0.00000 0.00000 0.02069 D103 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D104 3.12810 -0.00000 0.00000 -0.00000 -0.00000 3.12810 D105 -0.02575 -0.00000 0.00000 0.00000 0.00000 -0.02575 D106 3.10602 -0.00000 0.00000 -0.00000 -0.00000 3.10602 D107 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13252 D108 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00229 -0.00000 0.00000 -0.00000 -0.00000 0.00229 D111 0.01289 0.00000 0.00000 -0.00000 -0.00000 0.01289 D112 -3.12686 -0.00000 0.00000 -0.00000 -0.00000 -3.12686 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D115 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D116 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D119 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D120 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D121 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D122 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00150 D123 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.717720D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012844 7.924358 6.660124 2 9 0 -2.047336 10.794597 2.836741 3 9 0 2.376563 9.523803 -0.064618 4 8 0 1.081047 8.395010 4.428874 5 7 0 1.118297 11.148966 5.103251 6 7 0 2.119172 10.854302 5.976993 7 7 0 2.779821 12.463099 4.512585 8 7 0 -0.512589 7.355228 6.483319 9 7 0 3.788963 4.320000 12.032130 10 6 0 3.084719 11.670548 5.580845 11 6 0 1.538776 12.101054 4.236753 12 6 0 -0.117564 10.395735 5.122928 13 6 0 -0.068494 9.165837 4.163053 14 6 0 -1.364871 8.293868 4.347394 15 6 0 -1.341908 7.065308 3.418090 16 6 0 -1.496076 7.845192 5.780783 17 6 0 -2.218994 7.247913 8.040322 18 6 0 -0.892249 7.016370 7.771540 19 6 0 2.999878 4.781362 11.312381 20 6 0 0.106375 6.451580 8.694452 21 6 0 -0.134399 6.378047 10.077392 22 6 0 0.807480 5.830391 10.936996 23 6 0 2.025034 5.346969 10.427796 24 6 0 2.280089 5.425275 9.048967 25 6 0 1.329629 5.971725 8.196314 26 6 0 0.045854 9.656481 2.720277 27 6 0 1.172543 9.349259 1.951803 28 6 0 1.280204 9.835471 0.654517 29 6 0 0.300907 10.631980 0.073376 30 6 0 -0.828012 10.946911 0.829182 31 6 0 -0.932498 10.457545 2.123322 32 1 0 4.041273 11.700765 6.083769 33 1 0 0.914568 12.485593 3.442679 34 1 0 0.968410 8.011561 5.318402 35 1 0 -2.228174 8.916165 4.099644 36 1 0 -2.765657 7.040904 8.948200 37 1 0 -1.058010 6.769532 10.490728 38 1 0 0.614156 5.780889 12.003033 39 1 0 3.220608 5.055714 8.655095 40 1 0 1.525112 6.026235 7.131987 41 1 0 1.961839 8.743128 2.375062 42 1 0 0.426983 10.992434 -0.940757 43 1 0 -1.626484 11.563840 0.433154 44 1 0 -0.946144 11.052344 4.852960 45 1 0 -0.255040 10.056688 6.149955 46 1 0 -0.444975 6.473761 3.611346 47 1 0 -2.223086 6.440154 3.585300 48 1 0 -1.332256 7.379116 2.371521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877370 0.000000 3 F 8.765049 5.440927 0.000000 4 O 4.686143 4.252022 4.810821 0.000000 5 N 5.467017 3.909461 5.561588 2.835568 0.000000 6 N 5.948850 5.217714 6.191732 3.085853 1.360883 7 N 7.665967 5.375296 5.454619 4.409329 2.199203 8 N 2.570300 5.242350 7.478328 2.800280 4.353943 9 N 9.386928 12.670358 13.244084 9.041462 10.088439 10 C 7.237337 5.885184 6.081221 4.008851 2.089727 11 C 6.635869 4.065350 5.083887 3.739143 1.354287 12 C 4.105279 3.018238 5.821646 2.433368 1.447445 13 C 4.055345 2.885789 4.896902 1.409355 2.495045 14 C 2.863752 3.000246 5.914128 2.449364 3.858630 15 C 3.747103 3.839686 5.656896 2.942873 5.056544 16 C 1.755019 4.203601 7.209978 2.961676 4.267191 17 C 1.729948 6.299658 9.591083 5.024805 5.914568 18 C 2.560588 6.321508 8.853119 4.119219 5.314171 19 C 8.226466 11.552915 12.341611 8.007686 9.090656 20 C 4.004634 7.603490 9.555816 4.787700 5.998846 21 C 4.728027 8.694381 10.911510 6.119739 7.005211 22 C 6.105015 9.920053 11.710628 7.000555 7.900407 23 C 6.798419 10.192397 11.298684 6.794758 7.926924 24 C 6.321956 9.281594 9.993231 5.621591 7.048339 25 C 5.002972 7.961722 9.052973 4.486392 6.034528 26 C 5.279988 2.385439 3.633930 2.362675 3.009354 27 C 6.458800 3.638645 2.355012 2.656095 3.629534 28 C 7.625609 4.093231 1.347701 4.044794 4.641413 29 C 7.854770 3.629997 2.357000 4.958126 5.122017 30 C 6.921647 2.353772 3.618482 4.807752 4.700703 31 C 5.597093 1.365809 4.075395 3.691068 3.682907 32 H 8.022094 6.959561 6.731499 4.735992 3.132041 33 H 6.825055 3.464030 4.817755 4.211076 2.141396 34 H 4.202166 4.795691 5.765993 0.975182 3.148344 35 H 2.855775 2.270711 6.238100 3.366146 4.146263 36 H 2.465133 7.208060 10.669494 6.087286 6.837024 37 H 4.452924 8.704220 11.436679 6.630522 7.276034 38 H 6.804135 10.781545 12.757103 8.026176 8.756563 39 H 7.145975 9.723130 9.834105 5.795651 7.359554 40 H 4.941515 7.344985 8.046681 3.621479 5.524821 41 H 6.616616 4.527158 2.594896 2.261664 3.733984 42 H 8.889257 4.520054 2.593330 6.000612 6.085430 43 H 7.344589 2.558531 4.520389 5.773906 5.432841 44 H 4.161897 2.311752 6.128572 3.369092 2.081802 45 H 3.523150 3.838519 6.769802 2.740150 2.043212 46 H 4.241843 4.673029 5.547661 2.586173 5.150451 47 H 3.504443 4.421809 6.632312 3.930697 5.970086 48 H 4.638294 3.520408 4.928468 3.329981 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407499 6.388591 0.000000 9 N 9.063663 11.129779 7.648874 0.000000 10 C 1.324943 1.364653 5.690085 9.805387 0.000000 11 C 2.218036 1.321874 5.637200 11.241710 2.093288 12 C 2.437765 3.611281 3.354309 9.995629 3.476989 13 C 3.305627 4.371156 2.976433 10.014214 4.269246 14 C 4.620602 5.881177 2.483869 10.070194 5.720333 15 C 5.734416 6.879150 3.188644 10.395395 6.743943 16 C 4.707787 6.420022 1.304174 8.912798 5.971349 17 C 6.006917 8.039356 2.312487 7.784777 7.330628 18 C 5.197959 7.332922 1.385092 6.880173 6.502061 19 C 8.131581 10.261322 6.502465 1.163422 8.962064 20 C 5.551567 7.795748 2.467551 5.407881 6.767771 21 C 6.475238 8.745719 3.743697 4.842451 7.654555 22 C 7.180658 9.442245 4.889065 3.517078 8.245096 23 C 7.081611 9.284327 5.102111 2.596151 8.037632 24 C 6.239972 8.388054 4.255152 3.521022 7.188793 25 C 5.421100 7.603345 2.870923 4.846649 6.511345 26 C 4.042229 4.308601 4.446133 11.366596 4.634006 27 C 4.400388 4.340155 5.229767 11.565125 4.713252 28 C 5.483670 4.902853 6.583360 12.890476 5.558101 29 C 6.181279 5.404128 7.244739 13.964936 6.257831 30 C 5.932489 5.374267 6.705888 13.810809 6.197694 31 C 4.931621 4.848932 5.367519 12.575617 5.437267 32 H 2.102944 2.154305 6.307217 9.482740 1.081130 33 H 3.245756 2.150437 6.132121 12.194988 3.153666 34 H 3.136746 4.873063 1.995285 8.164392 4.235071 35 H 5.116662 6.150713 3.325908 10.966085 6.165015 36 H 6.872527 8.934607 3.354215 7.738023 8.185327 37 H 6.866850 9.104056 4.086546 5.645287 8.080168 38 H 8.019834 10.268828 5.849388 3.494917 9.057387 39 H 6.481436 8.498472 4.892968 3.502666 7.295582 40 H 4.999715 7.061783 2.517780 5.661066 6.057780 41 H 4.178004 4.367640 4.992678 10.777821 4.484160 42 H 7.123051 6.118631 8.320395 14.970641 7.074934 43 H 6.728115 6.071734 7.453702 14.708383 6.978936 44 H 3.270907 3.998613 4.063829 10.921821 4.142445 45 H 2.510574 4.205017 2.734108 9.157704 3.752655 46 H 5.600024 6.861757 3.004959 9.668222 6.583635 47 H 6.637778 7.884466 3.487359 10.582473 7.714403 48 H 6.081833 6.880422 4.192768 11.353962 6.944481 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347275 1.560902 0.000000 14 C 4.789371 2.564190 1.573182 0.000000 15 C 5.858949 3.936652 2.566860 1.540614 0.000000 16 C 5.450387 2.972934 2.529653 1.507690 2.492851 17 C 7.220869 4.778701 4.830766 3.932082 4.708254 18 C 6.652715 4.362957 4.280182 3.685126 4.376884 19 C 10.284805 8.919022 8.930365 8.938668 9.294479 20 C 7.337535 5.325626 5.285012 4.945251 5.505832 21 C 8.346579 6.378778 6.538770 6.165818 6.802698 22 C 9.205937 7.449930 7.601239 7.362791 7.916996 23 C 9.175136 7.630360 7.629785 7.559561 7.963979 24 C 8.262746 6.772592 6.586334 6.604495 6.893137 25 C 7.300037 5.577808 5.331444 5.240884 5.582513 26 C 3.241057 2.519113 1.528205 2.548405 3.021093 27 C 3.595483 3.579877 2.542331 3.645706 3.699850 28 C 4.246427 4.715330 3.818013 4.796904 4.710266 29 C 4.585217 5.072367 4.360217 5.148671 5.158207 30 C 4.306422 4.386887 3.855358 4.438994 4.693972 31 C 3.643475 3.108950 2.564277 3.132880 3.653944 32 H 3.135951 4.463434 5.196652 6.621807 7.587617 33 H 1.080769 2.873333 3.536401 4.856429 5.871267 34 H 4.268400 2.627135 1.934516 2.542981 3.137538 35 H 4.934798 2.773249 2.174988 1.092669 2.162326 36 H 8.144384 5.735851 5.889623 4.969863 5.710497 37 H 8.618621 6.545767 6.838194 6.337060 7.084511 38 H 10.055571 8.316734 8.566747 8.297013 8.898154 39 H 8.484523 7.220487 6.920242 7.075914 7.230577 40 H 6.729487 5.082051 4.605567 4.609569 4.805466 41 H 3.862712 3.821753 2.738220 3.893446 3.849380 42 H 5.410336 6.117259 5.443422 6.201414 6.127874 43 H 4.977433 5.063130 4.699989 5.107096 5.406257 44 H 2.766647 1.091129 2.192065 2.835510 4.255812 45 H 3.325289 1.090246 2.185450 2.754720 4.194367 46 H 5.999402 4.215917 2.773696 2.168125 1.091679 47 H 6.828015 4.737524 3.522132 2.180270 1.093276 48 H 5.832548 4.259777 2.828260 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758817 6.635274 5.716771 0.000000 20 C 3.605478 2.543497 1.472415 4.244471 0.000000 21 C 4.739992 3.041686 2.509730 3.728042 1.405667 22 C 5.996026 4.422628 3.783614 2.459265 2.430314 23 C 6.343033 5.227370 4.284056 1.432732 2.811743 24 C 5.549455 4.957936 3.771887 2.460846 2.429818 25 C 4.162845 3.774350 2.491678 3.730492 1.405259 26 C 3.876211 6.263674 5.776286 10.311027 6.779810 27 C 4.903554 7.279303 6.601142 10.574746 7.415968 28 C 6.160157 8.572628 7.957317 11.920208 8.801656 29 C 6.600745 9.015212 8.588247 12.954899 9.583139 30 C 5.880929 8.223014 7.978071 12.750066 9.107335 31 C 4.529793 6.853298 6.614051 11.494409 7.765743 32 H 6.754219 7.927606 7.009405 8.735046 7.060668 33 H 5.728111 7.641389 7.205278 11.208742 8.040126 34 H 2.513000 4.260464 3.235791 7.105549 3.817638 35 H 2.123483 4.279264 4.344737 9.821034 5.712842 36 H 3.505887 1.079785 2.212417 6.628444 2.942832 37 H 4.851034 2.753402 2.735396 4.592862 2.164138 38 H 6.887004 5.087433 4.658454 2.677260 3.413850 39 H 6.187889 5.896860 4.641168 2.680514 3.412981 40 H 3.776498 4.041770 2.689429 4.604382 2.152912 41 H 4.935829 7.197931 6.344249 9.831012 6.973424 42 H 7.666968 10.083770 9.667139 13.976287 10.656426 43 H 6.514790 8.766259 8.664323 13.629483 9.868488 44 H 3.383652 5.123779 4.980974 9.829569 6.085383 45 H 2.562650 3.914054 3.504156 8.066858 4.427403 46 H 2.773462 4.833455 4.219205 8.604485 5.112968 47 H 2.706071 4.527661 4.430323 9.473052 5.615154 48 H 3.444870 5.739235 5.430045 10.269113 6.550530 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405496 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056534 9.095796 9.049579 7.933928 6.724023 27 C 8.749937 9.656573 9.412095 8.184989 7.101150 28 C 10.136342 11.045067 10.780464 9.535008 8.474059 29 C 10.879603 11.888235 11.752360 10.563530 9.421166 30 C 10.338520 11.446463 11.473125 10.378517 9.147815 31 C 8.974769 10.105391 10.189665 9.143797 7.881690 32 H 7.855990 8.274812 7.956539 7.160722 6.681149 33 H 9.078649 10.023371 10.049127 9.118290 8.074640 34 H 5.150974 6.029262 5.858533 4.725092 3.545954 35 H 6.823445 8.092378 8.418696 7.550268 6.173362 36 H 2.939043 4.264735 5.292385 5.299054 4.298819 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150587 1.084555 2.158757 3.410030 3.878070 39 H 3.876541 3.410335 2.157938 1.084567 2.150665 40 H 3.398994 3.877041 3.402011 2.146149 1.083502 41 H 8.325485 9.117198 8.739818 7.459922 6.478221 42 H 11.958567 12.956562 12.793320 11.585415 10.464625 43 H 11.051248 12.211770 12.323796 11.277213 10.013841 44 H 7.057100 8.207282 8.512226 7.725216 6.493832 45 H 5.382537 6.473507 6.758706 6.023382 4.835875 46 H 6.474207 7.459739 7.337206 6.171954 4.941982 47 H 6.820097 7.975185 8.127812 7.152637 5.839748 48 H 7.862406 8.963502 8.961282 7.839312 6.557026 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435900 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608524 5.552687 6.370211 7.159432 7.203395 33 H 3.046375 3.482219 3.864024 3.894183 3.497783 34 H 3.210470 3.628374 5.017537 5.901055 5.656545 35 H 2.760783 4.045450 5.002272 5.054810 4.096377 36 H 7.316615 8.353891 9.641772 10.052967 9.215737 37 H 8.362589 9.194760 10.564955 11.193141 10.528479 38 H 10.075352 10.680463 12.069468 12.882078 12.394457 39 H 8.152802 8.219686 9.519480 10.642618 10.599172 40 H 5.901701 6.164504 7.518502 8.516781 8.335202 41 H 2.150438 1.081448 2.148979 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735111 3.975682 4.905541 4.957446 4.026893 45 H 3.466034 4.490315 5.710144 6.129017 5.425073 46 H 3.341350 3.693093 4.797934 5.510386 5.281688 47 H 4.030026 4.760410 5.691283 6.022919 5.463815 48 H 2.684625 3.214288 3.975768 4.304627 3.919468 31 32 33 34 35 31 C 0.000000 32 H 6.478359 0.000000 33 H 3.043901 4.167445 0.000000 34 H 4.450261 4.861944 4.851618 0.000000 35 H 2.821431 7.141198 4.800962 3.538619 0.000000 36 H 7.849386 8.732328 8.573182 5.297251 5.226279 37 H 9.144981 8.351110 9.286518 5.692273 6.842754 38 H 11.039562 9.045869 10.877636 7.055897 8.965063 39 H 9.438863 7.172302 9.364305 4.994292 8.083591 40 H 7.124822 6.295246 7.463717 2.746002 5.624408 41 H 3.373394 5.179398 4.030214 3.191448 4.534350 42 H 3.394537 7.931506 4.656369 6.953835 6.063530 43 H 2.135924 8.004478 4.045221 6.574025 4.562385 44 H 2.793725 5.177805 2.739589 3.623330 2.602757 45 H 4.102854 4.600616 3.820590 2.524055 3.065587 46 H 4.280471 7.318528 6.165949 2.697503 3.063261 47 H 4.465694 8.553278 6.812675 3.957096 2.528875 48 H 3.114182 7.831490 5.680819 3.791722 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317131 0.000000 38 H 4.726815 2.461832 0.000000 39 H 6.313657 4.961178 4.304435 0.000000 40 H 4.768531 4.301878 4.961564 2.477191 0.000000 41 H 8.273629 8.881363 10.163116 7.390558 5.495505 42 H 11.117509 12.276684 13.954818 11.624516 9.541395 43 H 9.708794 11.156315 13.127265 11.552070 9.245107 44 H 6.014421 7.080920 9.019219 8.232717 6.046722 45 H 4.819577 5.503860 7.300443 6.585256 4.514187 46 H 5.847155 6.912973 8.486591 6.394276 4.059117 47 H 5.423650 7.010766 8.907457 7.566592 5.176805 48 H 6.739564 8.146676 9.955343 8.100005 5.714619 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464171 5.954514 4.501020 0.000000 45 H 4.570537 7.184635 6.069117 1.775148 0.000000 46 H 3.531456 6.473049 6.116026 4.770346 4.395222 47 H 4.927673 6.944877 6.045173 4.950741 4.850771 48 H 3.565334 5.207896 4.621228 4.449632 4.754613 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319811 0.0727030 0.0650475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2303450162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1717058341 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000002 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000056 -0.000000559 -0.000000377 2 9 -0.000000073 -0.000000327 -0.000000233 3 9 0.000000538 0.000000407 0.000000281 4 8 0.000000153 0.000000168 0.000000003 5 7 -0.000000428 0.000000045 0.000000154 6 7 -0.000000353 0.000000376 0.000000270 7 7 -0.000000367 0.000000331 0.000000409 8 7 0.000000075 -0.000000167 -0.000000166 9 7 -0.000000121 0.000000385 0.000000429 10 6 -0.000000566 0.000000425 0.000000414 11 6 -0.000000426 0.000000195 0.000000254 12 6 -0.000000246 -0.000000064 -0.000000055 13 6 0.000000040 -0.000000006 -0.000000064 14 6 0.000000209 -0.000000260 -0.000000195 15 6 0.000000514 -0.000000229 -0.000000241 16 6 0.000000062 -0.000000281 -0.000000217 17 6 -0.000000074 -0.000000444 -0.000000347 18 6 -0.000000173 -0.000000184 -0.000000190 19 6 -0.000000346 0.000000407 0.000000127 20 6 -0.000000059 -0.000000112 -0.000000029 21 6 -0.000000216 -0.000000155 -0.000000105 22 6 -0.000000222 -0.000000033 -0.000000013 23 6 -0.000000106 0.000000157 0.000000195 24 6 -0.000000016 0.000000236 0.000000254 25 6 0.000000043 0.000000089 0.000000118 26 6 0.000000219 0.000000003 -0.000000025 27 6 0.000000300 0.000000195 0.000000111 28 6 0.000000388 0.000000242 0.000000123 29 6 0.000000377 0.000000056 0.000000062 30 6 0.000000253 -0.000000103 -0.000000142 31 6 0.000000204 -0.000000173 -0.000000136 32 1 -0.000000574 0.000000561 0.000000514 33 1 -0.000000395 0.000000161 0.000000103 34 1 0.000000078 0.000000049 0.000000162 35 1 0.000000081 -0.000000355 -0.000000336 36 1 -0.000000208 -0.000000532 -0.000000435 37 1 -0.000000374 -0.000000286 -0.000000214 38 1 -0.000000410 -0.000000058 -0.000000025 39 1 0.000000107 0.000000391 0.000000311 40 1 0.000000159 0.000000150 0.000000117 41 1 0.000000363 0.000000298 0.000000210 42 1 0.000000438 0.000000130 0.000000040 43 1 0.000000146 -0.000000199 -0.000000208 44 1 -0.000000297 -0.000000168 -0.000000110 45 1 -0.000000300 -0.000000103 -0.000000055 46 1 0.000000548 -0.000000099 -0.000000138 47 1 0.000000541 -0.000000362 -0.000000355 48 1 0.000000571 -0.000000200 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000574 RMS 0.000000275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000028 Search for a local minimum. Step number 38 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 24 26 27 28 29 35 36 38 DE= -3.18D-11 DEPred=-1.72D-12 R= 1.85D+01 Trust test= 1.85D+01 RLast= 2.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00185 0.00236 0.00318 0.00363 0.00517 Eigenvalues --- 0.00740 0.00937 0.00998 0.01518 0.01556 Eigenvalues --- 0.01741 0.01912 0.01953 0.01985 0.02030 Eigenvalues --- 0.02084 0.02094 0.02112 0.02130 0.02148 Eigenvalues --- 0.02150 0.02164 0.02173 0.02187 0.02200 Eigenvalues --- 0.02219 0.02223 0.02233 0.02350 0.02365 Eigenvalues --- 0.02431 0.02764 0.03481 0.04234 0.04558 Eigenvalues --- 0.04775 0.04932 0.05203 0.05398 0.05545 Eigenvalues --- 0.05597 0.05759 0.06226 0.07041 0.07338 Eigenvalues --- 0.07731 0.08201 0.08537 0.09739 0.13061 Eigenvalues --- 0.14869 0.15307 0.15741 0.15920 0.15962 Eigenvalues --- 0.15989 0.16002 0.16010 0.16017 0.16048 Eigenvalues --- 0.16120 0.16180 0.16286 0.17535 0.18749 Eigenvalues --- 0.19219 0.19630 0.20506 0.20740 0.22050 Eigenvalues --- 0.22449 0.22926 0.22987 0.23606 0.23966 Eigenvalues --- 0.24061 0.24381 0.24731 0.25017 0.25076 Eigenvalues --- 0.25255 0.25268 0.25629 0.25892 0.26233 Eigenvalues --- 0.27978 0.28330 0.28663 0.30313 0.31237 Eigenvalues --- 0.32076 0.32645 0.34139 0.34368 0.34438 Eigenvalues --- 0.34550 0.34760 0.34977 0.35331 0.35440 Eigenvalues --- 0.35445 0.35541 0.35580 0.35635 0.35757 Eigenvalues --- 0.35895 0.36180 0.36377 0.37188 0.37824 Eigenvalues --- 0.38647 0.39683 0.40292 0.42474 0.42732 Eigenvalues --- 0.43849 0.44908 0.45065 0.45500 0.46217 Eigenvalues --- 0.46513 0.46737 0.47135 0.47220 0.47346 Eigenvalues --- 0.48083 0.50241 0.51217 0.51804 0.52214 Eigenvalues --- 0.52927 0.54324 0.55378 0.57564 0.59647 Eigenvalues --- 0.63415 0.78584 1.32260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-9.26753377D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85014500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 0.00000 0.00000 -0.00000 -0.00000 3.31650 R2 3.26913 -0.00000 0.00000 -0.00000 -0.00000 3.26913 R3 2.58100 0.00000 0.00000 0.00000 0.00000 2.58101 R4 2.54678 -0.00000 0.00000 -0.00000 -0.00000 2.54678 R5 2.66329 -0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84283 0.00000 0.00000 0.00000 0.00000 1.84283 R7 2.57170 0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55923 0.00000 0.00000 0.00000 0.00000 2.55923 R9 2.73528 -0.00000 0.00000 -0.00000 -0.00000 2.73528 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.46453 -0.00000 0.00000 0.00000 0.00000 2.46453 R14 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R18 2.94968 0.00000 0.00000 0.00000 0.00000 2.94968 R19 2.06194 -0.00000 0.00000 0.00000 0.00000 2.06194 R20 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R21 2.97288 0.00000 0.00000 0.00000 0.00000 2.97288 R22 2.88789 0.00000 0.00000 -0.00000 -0.00000 2.88789 R23 2.91134 0.00000 0.00000 0.00000 0.00000 2.91134 R24 2.84912 0.00000 0.00000 -0.00000 -0.00000 2.84912 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06298 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R30 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78246 0.00000 0.00000 0.00000 0.00000 2.78246 R32 2.70747 -0.00000 0.00000 -0.00000 -0.00000 2.70747 R33 2.65633 -0.00000 0.00000 -0.00000 -0.00000 2.65633 R34 2.65555 -0.00000 0.00000 -0.00000 -0.00000 2.65555 R35 2.62256 -0.00000 0.00000 0.00000 0.00000 2.62256 R36 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R37 2.65600 -0.00000 0.00000 -0.00000 -0.00000 2.65600 R38 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R39 2.65394 -0.00000 0.00000 -0.00000 -0.00000 2.65394 R40 2.62461 -0.00000 0.00000 -0.00000 -0.00000 2.62461 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 R43 2.64181 -0.00000 0.00000 0.00000 0.00000 2.64181 R44 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R45 2.62593 0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63539 -0.00000 0.00000 0.00000 0.00000 2.63539 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00000 0.00000 1.55631 A2 1.86805 -0.00000 0.00000 0.00000 0.00000 1.86805 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10197 0.00000 0.00000 -0.00000 -0.00000 2.10197 A5 2.26482 0.00000 0.00000 0.00000 0.00000 2.26482 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78651 0.00000 0.00000 0.00000 0.00000 1.78651 A8 1.96732 -0.00000 0.00000 -0.00000 -0.00000 1.96732 A9 2.01421 0.00000 0.00000 -0.00000 -0.00000 2.01421 A10 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A11 2.14790 -0.00000 0.00000 0.00000 0.00000 2.14790 A12 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A13 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A14 2.21194 0.00000 0.00000 -0.00000 -0.00000 2.21194 A15 1.95501 0.00000 0.00000 0.00000 0.00000 1.95501 A16 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90907 A17 1.85699 -0.00000 0.00000 -0.00000 -0.00000 1.85699 A18 1.92397 -0.00000 0.00000 0.00000 0.00000 1.92397 A19 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A20 1.90124 0.00000 0.00000 -0.00000 -0.00000 1.90124 A21 1.91836 0.00000 0.00000 -0.00000 -0.00000 1.91836 A22 1.92504 -0.00000 0.00000 0.00000 0.00000 1.92504 A23 1.86778 -0.00000 0.00000 -0.00000 -0.00000 1.86778 A24 1.91640 -0.00000 0.00000 -0.00000 -0.00000 1.91640 A25 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A29 1.88476 -0.00000 0.00000 0.00000 0.00000 1.88476 A30 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A31 1.90622 -0.00000 0.00000 -0.00000 -0.00000 1.90622 A32 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93021 -0.00000 0.00000 -0.00000 -0.00000 1.93021 A35 1.92716 -0.00000 0.00000 0.00000 0.00000 1.92716 A36 1.90211 -0.00000 0.00000 -0.00000 -0.00000 1.90211 A37 1.89434 -0.00000 0.00000 -0.00000 -0.00000 1.89434 A38 1.89425 0.00000 0.00000 -0.00000 -0.00000 1.89425 A39 1.98098 -0.00000 0.00000 0.00000 0.00000 1.98098 A40 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A41 2.16315 -0.00000 0.00000 -0.00000 -0.00000 2.16315 A42 1.93167 0.00000 0.00000 -0.00000 -0.00000 1.93167 A43 2.11000 -0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24122 -0.00000 0.00000 -0.00000 -0.00000 2.24122 A45 1.98841 0.00000 0.00000 0.00000 0.00000 1.98841 A46 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A47 2.21080 -0.00000 0.00000 -0.00000 -0.00000 2.21080 A48 2.11830 -0.00000 0.00000 -0.00000 -0.00000 2.11830 A49 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A50 2.07144 -0.00000 0.00000 0.00000 0.00000 2.07144 A51 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A52 2.09641 -0.00000 0.00000 -0.00000 -0.00000 2.09641 A53 2.07621 0.00000 0.00000 0.00000 0.00000 2.07621 A54 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A55 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10117 A56 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A57 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A58 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A59 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A60 2.09484 0.00000 0.00000 -0.00000 -0.00000 2.09484 A61 2.08867 0.00000 0.00000 -0.00000 -0.00000 2.08867 A62 2.09967 -0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A64 2.08068 -0.00000 0.00000 -0.00000 -0.00000 2.08068 A65 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13486 -0.00000 0.00000 -0.00000 -0.00000 2.13486 A68 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 A69 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 -0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13692 0.00000 0.00000 0.00000 0.00000 2.13692 A75 2.06377 -0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07922 -0.00000 0.00000 -0.00000 -0.00000 2.07922 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A81 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A82 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 A83 2.15023 0.00000 0.00000 0.00000 0.00000 2.15023 A84 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 A85 3.14451 -0.00000 0.00000 -0.00000 -0.00000 3.14451 D1 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D2 3.13233 0.00000 0.00000 0.00000 0.00000 3.13233 D3 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D4 -3.11018 -0.00000 0.00000 0.00000 0.00000 -3.11018 D5 1.16544 -0.00000 0.00000 0.00000 0.00000 1.16545 D6 -0.95004 0.00000 0.00000 0.00000 0.00000 -0.95004 D7 -3.04872 0.00000 0.00000 0.00000 0.00000 -3.04872 D8 0.01089 -0.00000 0.00000 -0.00000 -0.00000 0.01089 D9 3.06182 0.00000 0.00000 0.00000 0.00000 3.06182 D10 -0.01325 0.00000 0.00000 0.00000 0.00000 -0.01325 D11 3.12866 0.00000 0.00000 0.00000 0.00000 3.12866 D12 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D13 0.08880 -0.00000 0.00000 -0.00000 -0.00000 0.08880 D14 -1.58484 -0.00000 0.00000 -0.00001 -0.00001 -1.58484 D15 2.55981 -0.00000 0.00000 -0.00001 -0.00001 2.55981 D16 0.50871 -0.00000 0.00000 -0.00001 -0.00001 0.50870 D17 1.44553 -0.00000 0.00000 -0.00000 -0.00000 1.44553 D18 -0.69301 -0.00000 0.00000 -0.00001 -0.00001 -0.69301 D19 -2.74411 0.00000 0.00000 -0.00001 -0.00001 -2.74412 D20 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00549 D21 3.12873 0.00000 0.00000 0.00000 0.00000 3.12873 D22 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D23 -3.13618 0.00000 0.00000 0.00000 0.00000 -3.13618 D24 0.00909 -0.00000 0.00000 -0.00000 -0.00000 0.00909 D25 -3.13284 -0.00000 0.00000 -0.00000 -0.00000 -3.13284 D26 -0.00680 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D27 -3.13937 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D28 0.01285 0.00000 0.00000 0.00000 0.00000 0.01285 D29 -3.13896 0.00000 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0.00000 -0.00000 -0.00000 -1.04652 D48 -0.03472 -0.00000 0.00000 0.00000 0.00000 -0.03472 D49 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D50 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 D51 -1.06393 0.00000 0.00000 0.00000 0.00000 -1.06393 D52 -2.13111 -0.00000 0.00000 0.00000 0.00000 -2.13111 D53 1.04651 -0.00000 0.00000 0.00000 0.00000 1.04651 D54 0.99663 -0.00000 0.00000 0.00000 0.00000 0.99663 D55 3.09555 -0.00000 0.00000 0.00000 0.00000 3.09555 D56 -1.09073 -0.00000 0.00000 0.00000 0.00000 -1.09073 D57 -1.13757 0.00000 0.00000 0.00000 0.00000 -1.13757 D58 0.96135 0.00000 0.00000 0.00000 0.00000 0.96135 D59 3.05825 0.00000 0.00000 0.00000 0.00000 3.05825 D60 3.07325 -0.00000 0.00000 0.00000 0.00000 3.07325 D61 -1.11102 -0.00000 0.00000 0.00000 0.00000 -1.11102 D62 0.98588 -0.00000 0.00000 0.00000 0.00000 0.98588 D63 2.35594 -0.00000 0.00000 -0.00001 -0.00001 2.35594 D64 -0.79547 -0.00000 0.00000 -0.00000 -0.00000 -0.79547 D65 -1.78607 -0.00000 0.00000 -0.00001 -0.00001 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-0.00000 0.00000 -0.00000 -0.00000 0.02069 D103 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D104 3.12810 0.00000 0.00000 0.00000 0.00000 3.12810 D105 -0.02575 -0.00000 0.00000 -0.00000 -0.00000 -0.02575 D106 3.10602 -0.00000 0.00000 0.00000 0.00000 3.10602 D107 -3.13252 -0.00000 0.00000 -0.00000 -0.00000 -3.13252 D108 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D109 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D110 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00229 D111 0.01289 0.00000 0.00000 -0.00000 -0.00000 0.01289 D112 -3.12686 0.00000 0.00000 -0.00000 -0.00000 -3.12686 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D115 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D116 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D120 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D121 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D122 0.00150 0.00000 0.00000 0.00000 0.00000 0.00150 D123 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.713697D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012841 7.924363 6.660126 2 9 0 -2.047339 10.794593 2.836737 3 9 0 2.376566 9.523805 -0.064616 4 8 0 1.081048 8.395014 4.428875 5 7 0 1.118291 11.148969 5.103254 6 7 0 2.119161 10.854311 5.977004 7 7 0 2.779817 12.463101 4.512592 8 7 0 -0.512588 7.355225 6.483316 9 7 0 3.788962 4.319992 12.032127 10 6 0 3.084709 11.670557 5.580857 11 6 0 1.538775 12.101054 4.236754 12 6 0 -0.117569 10.395736 5.122927 13 6 0 -0.068495 9.165838 4.163053 14 6 0 -1.364870 8.293867 4.347392 15 6 0 -1.341903 7.065307 3.418089 16 6 0 -1.496076 7.845191 5.780782 17 6 0 -2.218991 7.247919 8.040324 18 6 0 -0.892247 7.016371 7.771539 19 6 0 2.999877 4.781356 11.312377 20 6 0 0.106377 6.451579 8.694451 21 6 0 -0.134389 6.378064 10.077392 22 6 0 0.807490 5.830406 10.936996 23 6 0 2.025034 5.346965 10.427793 24 6 0 2.280082 5.425253 9.048961 25 6 0 1.329622 5.971705 8.196309 26 6 0 0.045855 9.656481 2.720277 27 6 0 1.172545 9.349261 1.951804 28 6 0 1.280206 9.835472 0.654518 29 6 0 0.300908 10.631979 0.073375 30 6 0 -0.828011 10.946909 0.829180 31 6 0 -0.932499 10.457543 2.123320 32 1 0 4.041260 11.700777 6.083787 33 1 0 0.914570 12.485589 3.442674 34 1 0 0.968409 8.011562 5.318402 35 1 0 -2.228174 8.916162 4.099641 36 1 0 -2.765652 7.040912 8.948203 37 1 0 -1.057992 6.769564 10.490731 38 1 0 0.614172 5.780918 12.003035 39 1 0 3.220594 5.055677 8.655088 40 1 0 1.525099 6.026202 7.131980 41 1 0 1.961841 8.743132 2.375064 42 1 0 0.426985 10.992433 -0.940758 43 1 0 -1.626485 11.563835 0.433150 44 1 0 -0.946150 11.052345 4.852958 45 1 0 -0.255046 10.056689 6.149954 46 1 0 -0.444970 6.473761 3.611347 47 1 0 -2.223081 6.440151 3.585298 48 1 0 -1.332251 7.379114 2.371520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877367 0.000000 3 F 8.765048 5.440927 0.000000 4 O 4.686141 4.252021 4.810821 0.000000 5 N 5.467009 3.909462 5.561591 2.835568 0.000000 6 N 5.948839 5.217716 6.191742 3.085858 1.360883 7 N 7.665959 5.375300 5.454623 4.409326 2.199203 8 N 2.570300 5.242351 7.478326 2.800279 4.353945 9 N 9.386927 12.670361 13.244082 9.041462 10.088443 10 C 7.237327 5.885187 6.081231 4.008853 2.089727 11 C 6.635863 4.065353 5.083885 3.739138 1.354287 12 C 4.105273 3.018238 5.821647 2.433368 1.447445 13 C 4.055343 2.885789 4.896902 1.409355 2.495045 14 C 2.863752 3.000245 5.914128 2.449364 3.858630 15 C 3.747107 3.839685 5.656895 2.942873 5.056544 16 C 1.755019 4.203601 7.209977 2.961676 4.267190 17 C 1.729948 6.299657 9.591082 5.024803 5.914560 18 C 2.560588 6.321508 8.853117 4.119217 5.314168 19 C 8.226465 11.552917 12.341609 8.007686 9.090659 20 C 4.004634 7.603490 9.555814 4.787698 5.998845 21 C 4.728027 8.694377 10.911503 6.119732 7.005198 22 C 6.105015 9.920050 11.710622 7.000549 7.900396 23 C 6.798418 10.192399 11.298682 6.794758 7.926926 24 C 6.321955 9.281600 9.993234 5.621597 7.048354 25 C 5.002971 7.961729 9.052977 4.486399 6.034543 26 C 5.279987 2.385439 3.633930 2.362675 3.009356 27 C 6.458799 3.638645 2.355012 2.656095 3.629536 28 C 7.625609 4.093231 1.347701 4.044794 4.641416 29 C 7.854769 3.629997 2.357000 4.958126 5.122019 30 C 6.921647 2.353773 3.618482 4.807752 4.700706 31 C 5.597091 1.365809 4.075395 3.691068 3.682909 32 H 8.022082 6.959565 6.731513 4.735996 3.132041 33 H 6.825052 3.464034 4.817746 4.211070 2.141397 34 H 4.202163 4.795691 5.765992 0.975183 3.148346 35 H 2.855774 2.270711 6.238101 3.366146 4.146263 36 H 2.465134 7.208058 10.669492 6.087283 6.837016 37 H 4.452924 8.704210 11.436668 6.630511 7.276009 38 H 6.804135 10.781539 12.757093 8.026167 8.756545 39 H 7.145974 9.723141 9.834113 5.795662 7.359579 40 H 4.941514 7.344996 8.046690 3.621495 5.524850 41 H 6.616615 4.527158 2.594896 2.261664 3.733986 42 H 8.889257 4.520054 2.593330 6.000612 6.085433 43 H 7.344588 2.558532 4.520389 5.773905 5.432843 44 H 4.161891 2.311753 6.128573 3.369092 2.081802 45 H 3.523141 3.838518 6.769802 2.740150 2.043211 46 H 4.241847 4.673028 5.547661 2.586175 5.150452 47 H 3.504451 4.421808 6.632311 3.930697 5.970086 48 H 4.638299 3.520407 4.928467 3.329981 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407500 6.388590 0.000000 9 N 9.063668 11.129780 7.648874 0.000000 10 C 1.324943 1.364652 5.690085 9.805388 0.000000 11 C 2.218036 1.321875 5.637200 11.241712 2.093288 12 C 2.437765 3.611282 3.354312 9.995634 3.476989 13 C 3.305631 4.371156 2.976434 10.014216 4.269248 14 C 4.620603 5.881177 2.483869 10.070194 5.720334 15 C 5.734419 6.879150 3.188641 10.395392 6.743945 16 C 4.707785 6.420020 1.304174 8.912798 5.971347 17 C 6.006905 8.039347 2.312487 7.784776 7.330616 18 C 5.197953 7.332916 1.385093 6.880173 6.502054 19 C 8.131584 10.261321 6.502465 1.163422 8.962065 20 C 5.551564 7.795744 2.467551 5.407881 6.767766 21 C 6.475219 8.745700 3.743696 4.842451 7.654534 22 C 7.180643 9.442229 4.889064 3.517078 8.245078 23 C 7.081613 9.284325 5.102111 2.596151 8.037631 24 C 6.239991 8.388068 4.255154 3.521022 7.188810 25 C 5.421119 7.603358 2.870925 4.846649 6.511361 26 C 4.042235 4.308603 4.446133 11.366596 4.634011 27 C 4.400397 4.340157 5.229766 11.565124 4.713259 28 C 5.483678 4.902857 6.583359 12.890475 5.558110 29 C 6.181287 5.404133 7.244739 13.964936 6.257840 30 C 5.932494 5.374272 6.705889 13.810810 6.197700 31 C 4.931626 4.848936 5.367520 12.575618 5.437272 32 H 2.102944 2.154305 6.307216 9.482741 1.081130 33 H 3.245756 2.150437 6.132122 12.194990 3.153666 34 H 3.136751 4.873062 1.995283 8.164392 4.235074 35 H 5.116662 6.150714 3.325908 10.966085 6.165016 36 H 6.872513 8.934596 3.354215 7.738021 8.185313 37 H 6.866818 9.104026 4.086543 5.645287 8.080133 38 H 8.019810 10.268803 5.849387 3.494917 9.057359 39 H 6.481469 8.498499 4.892970 3.502665 7.295614 40 H 4.999751 7.061812 2.517784 5.661066 6.057814 41 H 4.178013 4.367641 4.992677 10.777819 4.484168 42 H 7.123059 6.118637 8.320394 14.970641 7.074943 43 H 6.728120 6.071740 7.453702 14.708385 6.978942 44 H 3.270905 3.998614 4.063833 10.921827 4.142444 45 H 2.510571 4.205017 2.734112 9.157710 3.752653 46 H 5.600029 6.861756 3.004956 9.668218 6.583639 47 H 6.637780 7.884466 3.487357 10.582469 7.714405 48 H 6.081837 6.880423 4.192766 11.353958 6.944484 11 12 13 14 15 11 C 0.000000 12 C 2.537102 0.000000 13 C 3.347273 1.560902 0.000000 14 C 4.789370 2.564190 1.573182 0.000000 15 C 5.858948 3.936652 2.566861 1.540614 0.000000 16 C 5.450386 2.972934 2.529652 1.507690 2.492851 17 C 7.220863 4.778696 4.830763 3.932082 4.708257 18 C 6.652712 4.362956 4.280181 3.685126 4.376884 19 C 10.284807 8.919027 8.930366 8.938667 9.294476 20 C 7.337533 5.325628 5.285012 4.945251 5.505830 21 C 8.346565 6.378769 6.538764 6.165816 6.802699 22 C 9.205925 7.449925 7.601234 7.362789 7.916996 23 C 9.175137 7.630364 7.629786 7.559561 7.963976 24 C 8.262759 6.772605 6.586341 6.604496 6.893132 25 C 7.300051 5.577822 5.331451 5.240886 5.582508 26 C 3.241057 2.519113 1.528205 2.548405 3.021093 27 C 3.595481 3.579878 2.542331 3.645706 3.699850 28 C 4.246426 4.715331 3.818013 4.796904 4.710265 29 C 4.585218 5.072367 4.360217 5.148671 5.158207 30 C 4.306424 4.386888 3.855358 4.438994 4.693972 31 C 3.643477 3.108950 2.564277 3.132880 3.653944 32 H 3.135951 4.463434 5.196655 6.621808 7.587620 33 H 1.080769 2.873333 3.536397 4.856428 5.871264 34 H 4.268398 2.627137 1.934517 2.542980 3.137536 35 H 4.934799 2.773249 2.174988 1.092669 2.162326 36 H 8.144377 5.735846 5.889620 4.969864 5.710500 37 H 8.618596 6.545749 6.838182 6.337056 7.084513 38 H 10.055552 8.316723 8.566740 8.297010 8.898156 39 H 8.484546 7.220507 6.920253 7.075916 7.230570 40 H 6.729513 5.082075 4.605582 4.609572 4.805458 41 H 3.862708 3.821753 2.738220 3.893446 3.849380 42 H 5.410337 6.117260 5.443422 6.201414 6.127874 43 H 4.977437 5.063131 4.699989 5.107096 5.406257 44 H 2.766649 1.091129 2.192066 2.835511 4.255813 45 H 3.325290 1.090246 2.185450 2.754720 4.194367 46 H 5.999401 4.215917 2.773697 2.168125 1.091679 47 H 6.828014 4.737525 3.522132 2.180270 1.093276 48 H 5.832546 4.259777 2.828259 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758816 6.635273 5.716770 0.000000 20 C 3.605479 2.543496 1.472415 4.244471 0.000000 21 C 4.739991 3.041687 2.509730 3.728041 1.405667 22 C 5.996025 4.422628 3.783614 2.459264 2.430314 23 C 6.343033 5.227369 4.284056 1.432732 2.811742 24 C 5.549456 4.957934 3.771887 2.460846 2.429818 25 C 4.162846 3.774348 2.491678 3.730491 1.405259 26 C 3.876211 6.263673 5.776285 10.311028 6.779809 27 C 4.903553 7.279301 6.601141 10.574745 7.415967 28 C 6.160157 8.572627 7.957315 11.920207 8.801654 29 C 6.600745 9.015211 8.588246 12.954899 9.583138 30 C 5.880929 8.223013 7.978070 12.750067 9.107335 31 C 4.529794 6.853297 6.614051 11.494410 7.765743 32 H 6.754216 7.927592 7.009398 8.735045 7.060662 33 H 5.728111 7.641386 7.205276 11.208744 8.040125 34 H 2.512998 4.260461 3.235788 7.105550 3.817637 35 H 2.123483 4.279264 4.344737 9.821034 5.712843 36 H 3.505887 1.079785 2.212417 6.628443 2.942831 37 H 4.851032 2.753404 2.735395 4.592862 2.164138 38 H 6.887002 5.087434 4.658454 2.677260 3.413850 39 H 6.187891 5.896858 4.641168 2.680514 3.412981 40 H 3.776500 4.041768 2.689429 4.604382 2.152912 41 H 4.935828 7.197929 6.344247 9.831010 6.973421 42 H 7.666968 10.083769 9.667139 13.976287 10.656425 43 H 6.514790 8.766259 8.664323 13.629485 9.868489 44 H 3.383653 5.123776 4.980974 9.829574 6.085386 45 H 2.562648 3.914048 3.504155 8.066864 4.427405 46 H 2.773462 4.833457 4.219204 8.604480 5.112966 47 H 2.706072 4.527666 4.430323 9.473049 5.615154 48 H 3.444870 5.739238 5.430045 10.269110 6.550528 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056528 9.095791 9.049580 7.933934 6.724029 27 C 8.749930 9.656567 9.412094 8.184994 7.101155 28 C 10.136336 11.045061 10.780463 9.535012 8.474063 29 C 10.879597 11.888229 11.752360 10.563535 9.421171 30 C 10.338515 11.446459 11.473126 10.378523 9.147821 31 C 8.974764 10.105387 10.189666 9.143803 7.881696 32 H 7.855965 8.274791 7.956537 7.160740 6.681167 33 H 9.078637 10.023362 10.049128 9.118301 8.074651 34 H 5.150967 6.029257 5.858533 4.725098 3.545961 35 H 6.823444 8.092377 8.418697 7.550271 6.173364 36 H 2.939045 4.264736 5.292384 5.299051 4.298816 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150587 1.084555 2.158757 3.410030 3.878070 39 H 3.876541 3.410335 2.157938 1.084567 2.150665 40 H 3.398994 3.877041 3.402012 2.146149 1.083502 41 H 8.325478 9.117191 8.739816 7.459926 6.478225 42 H 11.958561 12.956556 12.793320 11.585420 10.464629 43 H 11.051244 12.211766 12.323797 11.277219 10.013847 44 H 7.057093 8.207278 8.512231 7.725230 6.493846 45 H 5.382529 6.473502 6.758712 6.023398 4.835891 46 H 6.474207 7.459739 7.337202 6.171947 4.941975 47 H 6.820101 7.975188 8.127809 7.152630 5.839741 48 H 7.862406 8.963502 8.961279 7.839307 6.557022 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435900 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608530 5.552697 6.370223 7.159443 7.203404 33 H 3.046370 3.482211 3.864016 3.894179 3.497782 34 H 3.210470 3.628374 5.017537 5.901055 5.656545 35 H 2.760783 4.045450 5.002273 5.054810 4.096377 36 H 7.316613 8.353889 9.641770 10.052966 9.215736 37 H 8.362578 9.194749 10.564944 11.193130 10.528469 38 H 10.075344 10.680454 12.069459 12.882069 12.394450 39 H 8.152812 8.219695 9.519488 10.642627 10.599182 40 H 5.901713 6.164515 7.518512 8.516791 8.335213 41 H 2.150438 1.081448 2.148979 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735111 3.975683 4.905541 4.957446 4.026893 45 H 3.466034 4.490316 5.710144 6.129018 5.425073 46 H 3.341351 3.693094 4.797934 5.510386 5.281688 47 H 4.030026 4.760409 5.691282 6.022918 5.463814 48 H 2.684624 3.214287 3.975767 4.304627 3.919468 31 32 33 34 35 31 C 0.000000 32 H 6.478365 0.000000 33 H 3.043900 4.167445 0.000000 34 H 4.450261 4.861947 4.851615 0.000000 35 H 2.821432 7.141199 4.800964 3.538619 0.000000 36 H 7.849385 8.732312 8.573178 5.297247 5.226279 37 H 9.144971 8.351070 9.286498 5.692261 6.842750 38 H 11.039555 9.045836 10.877620 7.055889 8.965061 39 H 9.438873 7.172337 9.364325 4.994303 8.083595 40 H 7.124833 6.295282 7.463739 2.746019 5.624412 41 H 3.373394 5.179409 4.030205 3.191448 4.534350 42 H 3.394537 7.931518 4.656365 6.953835 6.063530 43 H 2.135925 8.004485 4.045222 6.574026 4.562386 44 H 2.793725 5.177804 2.739593 3.623332 2.602758 45 H 4.102854 4.600614 3.820591 2.524058 3.065586 46 H 4.280471 7.318533 6.165945 2.697501 3.063262 47 H 4.465694 8.553280 6.812673 3.957094 2.528874 48 H 3.114182 7.831495 5.680815 3.791720 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317138 0.000000 38 H 4.726817 2.461832 0.000000 39 H 6.313653 4.961178 4.304435 0.000000 40 H 4.768527 4.301878 4.961565 2.477192 0.000000 41 H 8.273627 8.881352 10.163107 7.390567 5.495517 42 H 11.117509 12.276674 13.954809 11.624525 9.541405 43 H 9.708793 11.156306 13.127258 11.552080 9.245117 44 H 6.014417 7.080904 9.019210 8.232737 6.046745 45 H 4.819570 5.503840 7.300433 6.585278 4.514213 46 H 5.847158 6.912975 8.486592 6.394267 4.059106 47 H 5.423656 7.010774 8.907463 7.566580 5.176791 48 H 6.739567 8.146677 9.955343 8.099999 5.714613 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464172 5.954514 4.501020 0.000000 45 H 4.570538 7.184635 6.069117 1.775148 0.000000 46 H 3.531456 6.473049 6.116026 4.770347 4.395222 47 H 4.927673 6.944876 6.045172 4.950742 4.850770 48 H 3.565333 5.207895 4.621228 4.449632 4.754612 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319811 0.0727030 0.0650476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2303092336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1716700619 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000006 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000108 -0.000000541 -0.000000383 2 9 -0.000000124 -0.000000267 -0.000000209 3 9 0.000000540 0.000000407 0.000000281 4 8 0.000000103 0.000000158 0.000000089 5 7 -0.000000524 0.000000099 0.000000192 6 7 -0.000000237 0.000000296 0.000000247 7 7 -0.000000338 0.000000436 0.000000456 8 7 0.000000017 -0.000000129 -0.000000129 9 7 -0.000000137 0.000000388 0.000000416 10 6 -0.000000561 0.000000378 0.000000417 11 6 -0.000000437 0.000000152 0.000000165 12 6 -0.000000298 -0.000000108 -0.000000039 13 6 0.000000080 0.000000057 -0.000000057 14 6 0.000000198 -0.000000286 -0.000000208 15 6 0.000000515 -0.000000219 -0.000000251 16 6 0.000000140 -0.000000276 -0.000000249 17 6 0.000000030 -0.000000472 -0.000000359 18 6 -0.000000215 -0.000000208 -0.000000105 19 6 -0.000000184 0.000000317 0.000000275 20 6 -0.000000042 -0.000000097 -0.000000194 21 6 -0.000000283 -0.000000128 -0.000000122 22 6 -0.000000293 -0.000000028 0.000000060 23 6 -0.000000115 0.000000176 0.000000107 24 6 -0.000000032 0.000000285 0.000000111 25 6 0.000000049 0.000000096 0.000000141 26 6 0.000000230 -0.000000015 -0.000000055 27 6 0.000000245 0.000000232 0.000000116 28 6 0.000000352 0.000000245 0.000000164 29 6 0.000000426 0.000000045 0.000000047 30 6 0.000000230 -0.000000090 -0.000000142 31 6 0.000000310 -0.000000259 -0.000000161 32 1 -0.000000597 0.000000561 0.000000497 33 1 -0.000000383 0.000000138 0.000000121 34 1 0.000000094 0.000000078 0.000000107 35 1 0.000000108 -0.000000364 -0.000000317 36 1 -0.000000196 -0.000000529 -0.000000462 37 1 -0.000000407 -0.000000303 -0.000000196 38 1 -0.000000429 -0.000000079 0.000000017 39 1 0.000000115 0.000000410 0.000000323 40 1 0.000000165 0.000000165 0.000000148 41 1 0.000000360 0.000000305 0.000000201 42 1 0.000000426 0.000000126 0.000000056 43 1 0.000000141 -0.000000194 -0.000000205 44 1 -0.000000274 -0.000000209 -0.000000120 45 1 -0.000000317 -0.000000089 -0.000000078 46 1 0.000000546 -0.000000085 -0.000000133 47 1 0.000000538 -0.000000371 -0.000000350 48 1 0.000000573 -0.000000202 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000597 RMS 0.000000277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000032 Search for a local minimum. Step number 39 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 24 26 27 28 29 30 35 36 39 DE= -3.64D-12 DEPred=-2.71D-12 R= 1.34D+00 Trust test= 1.34D+00 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00063 0.00222 0.00270 0.00417 0.00636 Eigenvalues --- 0.00716 0.00875 0.01009 0.01514 0.01551 Eigenvalues --- 0.01743 0.01851 0.01902 0.01990 0.02029 Eigenvalues --- 0.02084 0.02092 0.02116 0.02125 0.02138 Eigenvalues --- 0.02149 0.02163 0.02177 0.02185 0.02197 Eigenvalues --- 0.02217 0.02223 0.02242 0.02352 0.02362 Eigenvalues --- 0.02449 0.02692 0.03439 0.04081 0.04547 Eigenvalues --- 0.04932 0.04977 0.05242 0.05350 0.05528 Eigenvalues --- 0.05598 0.05737 0.06194 0.07127 0.07490 Eigenvalues --- 0.07738 0.08227 0.08817 0.09644 0.12916 Eigenvalues --- 0.14146 0.15435 0.15547 0.15912 0.15954 Eigenvalues --- 0.15979 0.16006 0.16014 0.16017 0.16056 Eigenvalues --- 0.16096 0.16190 0.16376 0.17301 0.18313 Eigenvalues --- 0.18882 0.19347 0.19462 0.20604 0.22045 Eigenvalues --- 0.22406 0.22845 0.23039 0.23584 0.23848 Eigenvalues --- 0.24000 0.24174 0.24678 0.25019 0.25110 Eigenvalues --- 0.25202 0.25346 0.25773 0.25964 0.26103 Eigenvalues --- 0.28028 0.28212 0.28501 0.30078 0.31169 Eigenvalues --- 0.32132 0.32898 0.33997 0.34229 0.34441 Eigenvalues --- 0.34492 0.34673 0.34974 0.35231 0.35360 Eigenvalues --- 0.35443 0.35481 0.35551 0.35615 0.35776 Eigenvalues --- 0.35980 0.36090 0.36468 0.36950 0.37748 Eigenvalues --- 0.38252 0.39573 0.40087 0.42073 0.42985 Eigenvalues --- 0.43725 0.44772 0.44886 0.45293 0.45994 Eigenvalues --- 0.46273 0.46924 0.47191 0.47238 0.47501 Eigenvalues --- 0.47839 0.49865 0.51503 0.52296 0.52537 Eigenvalues --- 0.53028 0.55237 0.57893 0.62112 0.63256 Eigenvalues --- 0.65416 1.01551 1.30998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.02092082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.28585215D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00000 0.00000 0.00000 0.00000 3.31651 R2 3.26913 -0.00000 0.00000 0.00000 0.00000 3.26913 R3 2.58101 0.00000 0.00000 0.00000 0.00000 2.58101 R4 2.54678 -0.00000 0.00000 0.00000 0.00000 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00000 0.00000 -0.00000 -0.00000 1.84283 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55923 0.00000 0.00000 -0.00000 -0.00000 2.55923 R9 2.73528 -0.00000 0.00000 -0.00000 -0.00000 2.73527 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57882 -0.00000 0.00000 0.00000 0.00000 2.57882 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.46453 -0.00000 0.00000 -0.00000 -0.00000 2.46453 R14 2.61745 -0.00000 0.00000 0.00000 0.00000 2.61745 R15 2.19855 0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.04304 -0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R18 2.94968 -0.00000 0.00000 -0.00000 -0.00000 2.94968 R19 2.06194 -0.00000 0.00000 -0.00000 -0.00000 2.06194 R20 2.06027 -0.00000 0.00000 0.00000 0.00000 2.06027 R21 2.97288 -0.00000 0.00000 0.00000 0.00000 2.97289 R22 2.88789 0.00000 0.00000 0.00000 0.00000 2.88789 R23 2.91134 -0.00000 0.00000 -0.00000 -0.00000 2.91134 R24 2.84912 0.00000 0.00000 -0.00000 -0.00000 2.84912 R25 2.06485 0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06298 -0.00000 0.00000 0.00000 0.00000 2.06298 R27 2.06599 0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 -0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59527 -0.00000 0.00000 0.00000 0.00000 2.59527 R30 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78246 -0.00000 0.00000 0.00000 0.00000 2.78246 R32 2.70747 0.00000 0.00000 -0.00000 -0.00000 2.70747 R33 2.65633 0.00000 0.00000 0.00000 0.00000 2.65633 R34 2.65555 -0.00000 0.00000 0.00000 0.00000 2.65555 R35 2.62256 0.00000 0.00000 -0.00000 -0.00000 2.62256 R36 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R37 2.65600 0.00000 0.00000 -0.00000 -0.00000 2.65600 R38 2.04951 0.00000 0.00000 -0.00000 -0.00000 2.04951 R39 2.65394 0.00000 0.00000 -0.00000 -0.00000 2.65394 R40 2.62461 -0.00000 0.00000 -0.00000 -0.00000 2.62461 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 R43 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R44 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R45 2.62593 -0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62609 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63539 -0.00000 0.00000 -0.00000 -0.00000 2.63539 R49 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62202 0.00000 0.00000 -0.00000 -0.00000 2.62202 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55631 -0.00000 0.00000 -0.00000 -0.00000 1.55631 A2 1.86805 0.00000 0.00000 -0.00000 -0.00000 1.86805 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91204 A4 2.10197 0.00000 0.00000 0.00000 0.00000 2.10197 A5 2.26482 0.00000 0.00000 -0.00000 -0.00000 2.26482 A6 1.78299 0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78651 -0.00000 0.00000 -0.00000 -0.00000 1.78651 A8 1.96732 0.00000 0.00000 0.00000 0.00000 1.96732 A9 2.01421 0.00000 0.00000 0.00000 0.00000 2.01421 A10 2.12105 -0.00000 0.00000 0.00000 0.00000 2.12105 A11 2.14790 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92894 -0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A14 2.21194 0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95501 -0.00000 0.00000 -0.00000 -0.00000 1.95501 A16 1.90907 0.00000 0.00000 -0.00000 -0.00000 1.90907 A17 1.85699 0.00000 0.00000 0.00000 0.00000 1.85699 A18 1.92397 0.00000 0.00000 -0.00000 -0.00000 1.92397 A19 1.91582 0.00000 0.00000 -0.00000 -0.00000 1.91582 A20 1.90124 -0.00000 0.00000 0.00000 0.00000 1.90124 A21 1.91836 -0.00000 0.00000 0.00000 0.00000 1.91836 A22 1.92504 -0.00000 0.00000 0.00000 0.00000 1.92504 A23 1.86778 0.00000 0.00000 -0.00000 -0.00000 1.86778 A24 1.91640 0.00000 0.00000 -0.00000 -0.00000 1.91640 A25 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A27 1.93803 -0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92630 0.00000 0.00000 -0.00000 -0.00000 1.92630 A29 1.88476 0.00000 0.00000 -0.00000 -0.00000 1.88476 A30 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A31 1.90622 0.00000 0.00000 0.00000 0.00000 1.90622 A32 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89262 A33 1.91514 0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93021 -0.00000 0.00000 -0.00000 -0.00000 1.93021 A35 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A36 1.90211 0.00000 0.00000 0.00000 0.00000 1.90211 A37 1.89434 0.00000 0.00000 0.00000 0.00000 1.89434 A38 1.89425 0.00000 0.00000 0.00000 0.00000 1.89425 A39 1.98098 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.619717D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012839 7.924378 6.660133 2 9 0 -2.047340 10.794590 2.836731 3 9 0 2.376569 9.523800 -0.064613 4 8 0 1.081049 8.395022 4.428880 5 7 0 1.118288 11.148976 5.103253 6 7 0 2.119160 10.854315 5.977000 7 7 0 2.779817 12.463102 4.512584 8 7 0 -0.512589 7.355230 6.483320 9 7 0 3.788960 4.319974 12.032119 10 6 0 3.084709 11.670558 5.580851 11 6 0 1.538773 12.101056 4.236748 12 6 0 -0.117572 10.395743 5.122925 13 6 0 -0.068495 9.165843 4.163055 14 6 0 -1.364869 8.293870 4.347396 15 6 0 -1.341900 7.065307 3.418097 16 6 0 -1.496075 7.845199 5.780786 17 6 0 -2.218989 7.247931 8.040330 18 6 0 -0.892247 7.016378 7.771544 19 6 0 2.999876 4.781342 11.312372 20 6 0 0.106377 6.451581 8.694453 21 6 0 -0.134395 6.378046 10.077393 22 6 0 0.807483 5.830382 10.936994 23 6 0 2.025033 5.346957 10.427791 24 6 0 2.280087 5.425265 9.048961 25 6 0 1.329628 5.971721 8.196312 26 6 0 0.045855 9.656481 2.720277 27 6 0 1.172546 9.349261 1.951806 28 6 0 1.280207 9.835467 0.654518 29 6 0 0.300909 10.631970 0.073371 30 6 0 -0.828012 10.946900 0.829174 31 6 0 -0.932500 10.457539 2.123316 32 1 0 4.041261 11.700778 6.083778 33 1 0 0.914568 12.485591 3.442670 34 1 0 0.968409 8.011570 5.318407 35 1 0 -2.228174 8.916164 4.099642 36 1 0 -2.765651 7.040928 8.948210 37 1 0 -1.058003 6.769533 10.490733 38 1 0 0.614160 5.780878 12.003031 39 1 0 3.220603 5.055701 8.655087 40 1 0 1.525109 6.026233 7.131984 41 1 0 1.961844 8.743135 2.375069 42 1 0 0.426986 10.992421 -0.940763 43 1 0 -1.626486 11.563825 0.433142 44 1 0 -0.946151 11.052350 4.852951 45 1 0 -0.255052 10.056699 6.149952 46 1 0 -0.444965 6.473763 3.611357 47 1 0 -2.223076 6.440150 3.585307 48 1 0 -1.332247 7.379111 2.371527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877367 0.000000 3 F 8.765050 5.440927 0.000000 4 O 4.686141 4.252022 4.810820 0.000000 5 N 5.467003 3.909465 5.561592 2.835566 0.000000 6 N 5.948833 5.217718 6.191738 3.085851 1.360884 7 N 7.665954 5.375301 5.454617 4.409319 2.199203 8 N 2.570301 5.242354 7.478326 2.800281 4.353947 9 N 9.386929 12.670368 13.244077 9.041462 10.088456 10 C 7.237321 5.885188 6.081225 4.008844 2.089727 11 C 6.635858 4.065355 5.083883 3.739133 1.354287 12 C 4.105269 3.018239 5.821647 2.433368 1.447445 13 C 4.055342 2.885790 4.896902 1.409354 2.495044 14 C 2.863753 3.000246 5.914129 2.449365 3.858630 15 C 3.747111 3.839686 5.656896 2.942874 5.056544 16 C 1.755019 4.203602 7.209978 2.961677 4.267188 17 C 1.729949 6.299659 9.591082 5.024803 5.914558 18 C 2.560588 6.321512 8.853117 4.119218 5.314170 19 C 8.226466 11.552923 12.341605 8.007686 9.090671 20 C 4.004635 7.603495 9.555812 4.787699 5.998851 21 C 4.728028 8.694390 10.911508 6.119738 7.005217 22 C 6.105016 9.920062 11.710625 7.000555 7.900417 23 C 6.798420 10.192406 11.298679 6.794758 7.926937 24 C 6.321957 9.281600 9.993225 5.621592 7.048352 25 C 5.002972 7.961726 9.052968 4.486393 6.034538 26 C 5.279987 2.385439 3.633930 2.362675 3.009357 27 C 6.458800 3.638646 2.355012 2.656095 3.629537 28 C 7.625610 4.093231 1.347701 4.044793 4.641418 29 C 7.854770 3.629997 2.357000 4.958126 5.122022 30 C 6.921647 2.353772 3.618482 4.807752 4.700709 31 C 5.597091 1.365809 4.075395 3.691068 3.682912 32 H 8.022077 6.959566 6.731504 4.735986 3.132042 33 H 6.825047 3.464036 4.817747 4.211067 2.141396 34 H 4.202163 4.795692 5.765992 0.975182 3.148344 35 H 2.855776 2.270712 6.238101 3.366147 4.146263 36 H 2.465134 7.208060 10.669493 6.087283 6.837013 37 H 4.452925 8.704230 11.436678 6.630522 7.276037 38 H 6.804136 10.781556 12.757099 8.026176 8.756573 39 H 7.145975 9.723135 9.834098 5.795652 7.359570 40 H 4.941515 7.344987 8.046675 3.621481 5.524831 41 H 6.616616 4.527158 2.594896 2.261663 3.733985 42 H 8.889258 4.520054 2.593330 6.000612 6.085436 43 H 7.344588 2.558531 4.520389 5.773905 5.432846 44 H 4.161889 2.311752 6.128571 3.369091 2.081802 45 H 3.523133 3.838517 6.769803 2.740151 2.043211 46 H 4.241850 4.673029 5.547661 2.586174 5.150449 47 H 3.504457 4.421809 6.632311 3.930698 5.970085 48 H 4.638303 3.520408 4.928467 3.329981 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273583 0.000000 8 N 4.407500 6.388591 0.000000 9 N 9.063681 11.129794 7.648874 0.000000 10 C 1.324942 1.364653 5.690084 9.805403 0.000000 11 C 2.218037 1.321875 5.637201 11.241725 2.093288 12 C 2.437766 3.611281 3.354316 9.995646 3.476989 13 C 3.305627 4.371152 2.976436 10.014218 4.269243 14 C 4.620601 5.881174 2.483868 10.070192 5.720331 15 C 5.734414 6.879146 3.188637 10.395381 6.743939 16 C 4.707782 6.420018 1.304174 8.912798 5.971343 17 C 6.006902 8.039345 2.312487 7.784778 7.330613 18 C 5.197954 7.332918 1.385093 6.880173 6.502054 19 C 8.131596 10.261334 6.502465 1.163422 8.962078 20 C 5.551569 7.795749 2.467551 5.407881 6.767770 21 C 6.475239 8.745721 3.743699 4.842451 7.654555 22 C 7.180664 9.442252 4.889065 3.517078 8.245101 23 C 7.081624 9.284336 5.102111 2.596151 8.037641 24 C 6.239986 8.388063 4.255152 3.521022 7.188804 25 C 5.421109 7.603349 2.870923 4.846649 6.511351 26 C 4.042233 4.308600 4.446135 11.366598 4.634007 27 C 4.400393 4.340151 5.229767 11.565122 4.713253 28 C 5.483676 4.902853 6.583360 12.890473 5.558105 29 C 6.181287 5.404132 7.244739 13.964936 6.257838 30 C 5.932496 5.374273 6.705889 13.810813 6.197701 31 C 4.931627 4.848936 5.367521 12.575622 5.437272 32 H 2.102944 2.154305 6.307215 9.482757 1.081130 33 H 3.245756 2.150436 6.132123 12.195002 3.153666 34 H 3.136745 4.873057 1.995285 8.164393 4.235067 35 H 5.116661 6.150713 3.325908 10.966086 6.165013 36 H 6.872509 8.934594 3.354215 7.738023 8.185310 37 H 6.866848 9.104057 4.086548 5.645287 8.080164 38 H 8.019840 10.268835 5.849389 3.494916 9.057391 39 H 6.481455 8.498483 4.892967 3.502666 7.295597 40 H 4.999726 7.061787 2.517779 5.661065 6.057786 41 H 4.178007 4.367632 4.992677 10.777816 4.484157 42 H 7.123059 6.118636 8.320395 14.970641 7.074942 43 H 6.728123 6.071742 7.453703 14.708389 6.978944 44 H 3.270908 3.998614 4.063838 10.921842 4.142445 45 H 2.510575 4.205018 2.734117 9.157725 3.752655 46 H 5.600021 6.861750 3.004950 9.668203 6.583629 47 H 6.637776 7.884462 3.487352 10.582455 7.714399 48 H 6.081833 6.880418 4.192762 11.353947 6.944478 11 12 13 14 15 11 C 0.000000 12 C 2.537100 0.000000 13 C 3.347270 1.560902 0.000000 14 C 4.789368 2.564190 1.573183 0.000000 15 C 5.858945 3.936652 2.566861 1.540614 0.000000 16 C 5.450384 2.972933 2.529653 1.507690 2.492851 17 C 7.220861 4.778696 4.830763 3.932083 4.708257 18 C 6.652713 4.362960 4.280182 3.685125 4.376881 19 C 10.284818 8.919038 8.930369 8.938666 9.294466 20 C 7.337538 5.325635 5.285014 4.945251 5.505824 21 C 8.346584 6.378788 6.538773 6.165818 6.802692 22 C 9.205945 7.449943 7.601242 7.362791 7.916988 23 C 9.175146 7.630374 7.629788 7.559560 7.963967 24 C 8.262755 6.772606 6.586338 6.604492 6.893124 25 C 7.300043 5.577819 5.331446 5.240882 5.582502 26 C 3.241055 2.519114 1.528205 2.548405 3.021093 27 C 3.595478 3.579878 2.542331 3.645707 3.699851 28 C 4.246424 4.715331 3.818013 4.796905 4.710266 29 C 4.585219 5.072368 4.360218 5.148671 5.158207 30 C 4.306427 4.386888 3.855359 4.438994 4.693972 31 C 3.643478 3.108951 2.564277 3.132880 3.653944 32 H 3.135951 4.463434 5.196650 6.621804 7.587613 33 H 1.080769 2.873331 3.536396 4.856428 5.871263 34 H 4.268394 2.627137 1.934516 2.542980 3.137534 35 H 4.934798 2.773248 2.174988 1.092669 2.162327 36 H 8.144374 5.735845 5.889620 4.969864 5.710501 37 H 8.618626 6.545776 6.838197 6.337062 7.084508 38 H 10.055580 8.316747 8.566751 8.297013 8.898147 39 H 8.484533 7.220502 6.920245 7.075910 7.230561 40 H 6.729491 5.082061 4.605569 4.609565 4.805452 41 H 3.862703 3.821753 2.738220 3.893447 3.849381 42 H 5.410339 6.117260 5.443422 6.201415 6.127874 43 H 4.977440 5.063131 4.699990 5.107096 5.406257 44 H 2.766648 1.091129 2.192065 2.835512 4.255813 45 H 3.325290 1.090246 2.185449 2.754718 4.194365 46 H 5.999396 4.215916 2.773696 2.168124 1.091679 47 H 6.828012 4.737524 3.522132 2.180269 1.093276 48 H 5.832544 4.259776 2.828259 2.177591 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446400 0.000000 18 C 2.239346 1.373357 0.000000 19 C 7.758816 6.635275 5.716770 0.000000 20 C 3.605479 2.543497 1.472415 4.244471 0.000000 21 C 4.739993 3.041687 2.509730 3.728041 1.405667 22 C 5.996027 4.422628 3.783615 2.459264 2.430314 23 C 6.343033 5.227370 4.284056 1.432732 2.811743 24 C 5.549455 4.957937 3.771888 2.460846 2.429818 25 C 4.162845 3.774351 2.491678 3.730491 1.405259 26 C 3.876211 6.263673 5.776286 10.311029 6.779811 27 C 4.903554 7.279301 6.601141 10.574744 7.415967 28 C 6.160158 8.572627 7.957316 11.920205 8.801654 29 C 6.600745 9.015212 8.588247 12.954899 9.583139 30 C 5.880929 8.223014 7.978072 12.750069 9.107337 31 C 4.529794 6.853298 6.614053 11.494414 7.765746 32 H 6.754213 7.927589 7.009398 8.735060 7.060666 33 H 5.728109 7.641384 7.205278 11.208755 8.040130 34 H 2.512998 4.260460 3.235789 7.105551 3.817638 35 H 2.123483 4.279265 4.344738 9.821035 5.712844 36 H 3.505887 1.079785 2.212417 6.628445 2.942833 37 H 4.851037 2.753402 2.735397 4.592861 2.164138 38 H 6.887005 5.087433 4.658455 2.677260 3.413850 39 H 6.187888 5.896861 4.641168 2.680514 3.412981 40 H 3.776497 4.041771 2.689430 4.604382 2.152912 41 H 4.935829 7.197929 6.344246 9.831007 6.973420 42 H 7.666968 10.083770 9.667139 13.976286 10.656426 43 H 6.514790 8.766260 8.664325 13.629488 9.868491 44 H 3.383655 5.123779 4.980981 9.829588 6.085396 45 H 2.562646 3.914046 3.504159 8.066878 4.427414 46 H 2.773462 4.833456 4.219199 8.604467 5.112957 47 H 2.706072 4.527666 4.430319 9.473036 5.615146 48 H 3.444870 5.739238 5.430042 10.269099 6.550522 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056537 9.095799 9.049581 7.933929 6.724023 27 C 8.749936 9.656572 9.412093 8.184987 7.101148 28 C 10.136342 11.045066 10.780461 9.535005 8.474056 29 C 10.879605 11.888236 11.752360 10.563529 9.421165 30 C 10.338524 11.446468 11.473129 10.378518 9.147816 31 C 8.974775 10.105397 10.189669 9.143799 7.881691 32 H 7.855988 8.274815 7.956548 7.160734 6.681156 33 H 9.078656 10.023381 10.049137 9.118298 8.074645 34 H 5.150974 6.029262 5.858534 4.725094 3.545955 35 H 6.823449 8.092382 8.418698 7.550268 6.173362 36 H 2.939043 4.264735 5.292386 5.299055 4.298821 37 H 1.084972 2.135695 3.395998 3.876675 3.406120 38 H 2.150587 1.084555 2.158757 3.410029 3.878070 39 H 3.876540 3.410334 2.157938 1.084567 2.150665 40 H 3.398994 3.877041 3.402011 2.146149 1.083502 41 H 8.325482 9.117194 8.739814 7.459918 6.478217 42 H 11.958569 12.956563 12.793320 11.585413 10.464622 43 H 11.051254 12.211776 12.323800 11.277215 10.013842 44 H 7.057115 8.207300 8.512244 7.725232 6.493845 45 H 5.382550 6.473523 6.758725 6.023402 4.835891 46 H 6.474197 7.459726 7.337190 6.171936 4.941966 47 H 6.820090 7.975175 8.127798 7.152621 5.839734 48 H 7.862401 8.963494 8.961270 7.839298 6.557014 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389584 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608526 5.552689 6.370217 7.159440 7.203403 33 H 3.046371 3.482211 3.864018 3.894183 3.497787 34 H 3.210470 3.628373 5.017537 5.901055 5.656545 35 H 2.760784 4.045451 5.002273 5.054810 4.096377 36 H 7.316614 8.353890 9.641771 10.052967 9.215737 37 H 8.362593 9.194760 10.564956 11.193144 10.528486 38 H 10.075356 10.680462 12.069467 12.882080 12.394463 39 H 8.152802 8.219682 9.519475 10.642615 10.599171 40 H 5.901700 6.164500 7.518498 8.516777 8.335200 41 H 2.150438 1.081449 2.148980 3.409431 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735110 3.975681 4.905539 4.957445 4.026891 45 H 3.466034 4.490316 5.710145 6.129018 5.425073 46 H 3.341350 3.693094 4.797934 5.510386 5.281687 47 H 4.030026 4.760410 5.691282 6.022918 5.463814 48 H 2.684624 3.214288 3.975767 4.304626 3.919467 31 32 33 34 35 31 C 0.000000 32 H 6.478364 0.000000 33 H 3.043903 4.167445 0.000000 34 H 4.450261 4.861940 4.851613 0.000000 35 H 2.821431 7.141196 4.800963 3.538618 0.000000 36 H 7.849386 8.732309 8.573176 5.297247 5.226280 37 H 9.144988 8.351103 9.286525 5.692272 6.842760 38 H 11.039569 9.045871 10.877647 7.055897 8.965067 39 H 9.438864 7.172319 9.364313 4.994295 8.083590 40 H 7.124821 6.295254 7.463720 2.746005 5.624405 41 H 3.373394 5.179397 4.030203 3.191447 4.534351 42 H 3.394537 7.931515 4.656369 6.953834 6.063530 43 H 2.135924 8.004487 4.045228 6.574025 4.562385 44 H 2.793724 5.177806 2.739589 3.623332 2.602758 45 H 4.102853 4.600617 3.820590 2.524059 3.065583 46 H 4.280470 7.318522 6.165943 2.697498 3.063262 47 H 4.465694 8.553273 6.812673 3.957092 2.528875 48 H 3.114181 7.831487 5.680815 3.791718 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317129 0.000000 38 H 4.726814 2.461831 0.000000 39 H 6.313659 4.961178 4.304434 0.000000 40 H 4.768533 4.301878 4.961564 2.477191 0.000000 41 H 8.273627 8.881361 10.163113 7.390553 5.495501 42 H 11.117509 12.276688 13.954820 11.624512 9.541391 43 H 9.708794 11.156323 13.127273 11.552071 9.245105 44 H 6.014419 7.080934 9.019237 8.232733 6.046733 45 H 4.819567 5.503869 7.300459 6.585277 4.514202 46 H 5.847158 6.912966 8.486579 6.394256 4.059100 47 H 5.423657 7.010763 8.907448 7.566573 5.176789 48 H 6.739568 8.146674 9.955336 8.099988 5.714605 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464170 5.954512 4.501019 0.000000 45 H 4.570538 7.184636 6.069117 1.775149 0.000000 46 H 3.531456 6.473049 6.116025 4.770346 4.395220 47 H 4.927674 6.944876 6.045172 4.950742 4.850768 48 H 3.565334 5.207895 4.621227 4.449631 4.754610 46 47 48 46 H 0.000000 47 H 1.778620 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319812 0.0727029 0.0650475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2302608054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1716216141 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000024 0.000001 0.000002 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. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000183 -0.000000635 -0.000000461 2 9 0.000000043 -0.000000410 -0.000000264 3 9 0.000000532 0.000000417 0.000000279 4 8 0.000000166 -0.000000011 0.000000107 5 7 0.000000229 -0.000000436 0.000000347 6 7 -0.000001216 0.000000457 0.000000147 7 7 -0.000000496 -0.000000114 0.000000660 8 7 0.000000198 -0.000000282 0.000000083 9 7 -0.000000050 0.000000333 0.000000494 10 6 -0.000000065 0.000000902 -0.000000007 11 6 -0.000000466 0.000000815 0.000000247 12 6 -0.000000216 -0.000000132 -0.000000001 13 6 -0.000000270 0.000000019 -0.000000341 14 6 0.000000427 -0.000000038 -0.000000228 15 6 0.000000495 -0.000000185 -0.000000217 16 6 -0.000000134 -0.000000241 -0.000000202 17 6 -0.000000117 -0.000000467 -0.000000277 18 6 -0.000000184 -0.000000179 -0.000000247 19 6 -0.000000262 0.000000392 0.000000199 20 6 -0.000000074 -0.000000086 0.000000053 21 6 -0.000000351 -0.000000078 -0.000000305 22 6 -0.000000429 0.000000049 0.000000034 23 6 -0.000000059 0.000000121 0.000000197 24 6 0.000000038 0.000000245 0.000000067 25 6 -0.000000125 0.000000150 0.000000056 26 6 0.000000126 -0.000000063 0.000000155 27 6 0.000000347 0.000000192 0.000000036 28 6 0.000000464 0.000000196 0.000000193 29 6 0.000000336 0.000000088 0.000000017 30 6 0.000000203 -0.000000084 -0.000000122 31 6 0.000000108 -0.000000049 -0.000000083 32 1 -0.000000668 0.000000499 0.000000517 33 1 -0.000000307 0.000000101 0.000000124 34 1 0.000000129 0.000000025 0.000000179 35 1 0.000000079 -0.000000394 -0.000000348 36 1 -0.000000129 -0.000000494 -0.000000571 37 1 -0.000000279 -0.000000316 -0.000000232 38 1 -0.000000400 -0.000000057 0.000000042 39 1 0.000000153 0.000000361 0.000000310 40 1 0.000000172 0.000000152 0.000000161 41 1 0.000000325 0.000000307 0.000000176 42 1 0.000000437 0.000000115 0.000000052 43 1 0.000000201 -0.000000231 -0.000000210 44 1 -0.000000377 -0.000000161 -0.000000063 45 1 -0.000000336 -0.000000048 0.000000021 46 1 0.000000517 -0.000000123 -0.000000146 47 1 0.000000559 -0.000000395 -0.000000393 48 1 0.000000543 -0.000000225 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001216 RMS 0.000000315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000556 RMS 0.000000083 Search for a local minimum. Step number 40 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= 2.86D-11 DEPred=-2.62D-12 R=-1.09D+01 Trust test=-1.09D+01 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00114 0.00231 0.00346 0.00407 0.00632 Eigenvalues --- 0.00785 0.00884 0.01015 0.01552 0.01560 Eigenvalues --- 0.01749 0.01936 0.01986 0.02024 0.02061 Eigenvalues --- 0.02086 0.02103 0.02114 0.02132 0.02150 Eigenvalues --- 0.02158 0.02169 0.02176 0.02196 0.02200 Eigenvalues --- 0.02216 0.02225 0.02241 0.02345 0.02437 Eigenvalues --- 0.02457 0.02812 0.03423 0.04363 0.04762 Eigenvalues --- 0.04828 0.04974 0.05119 0.05367 0.05541 Eigenvalues --- 0.05608 0.05826 0.06196 0.07065 0.07311 Eigenvalues --- 0.07706 0.08087 0.08593 0.09628 0.12900 Eigenvalues --- 0.14821 0.15389 0.15492 0.15929 0.15976 Eigenvalues --- 0.16003 0.16007 0.16021 0.16022 0.16063 Eigenvalues --- 0.16107 0.16177 0.16318 0.17411 0.18765 Eigenvalues --- 0.19237 0.19584 0.20073 0.20904 0.22056 Eigenvalues --- 0.22471 0.23010 0.23051 0.23601 0.24012 Eigenvalues --- 0.24100 0.24301 0.24667 0.25013 0.25132 Eigenvalues --- 0.25205 0.25461 0.25710 0.26026 0.26122 Eigenvalues --- 0.28002 0.28218 0.28614 0.30686 0.31179 Eigenvalues --- 0.31937 0.32392 0.34149 0.34318 0.34448 Eigenvalues --- 0.34501 0.34718 0.35037 0.35342 0.35444 Eigenvalues --- 0.35447 0.35545 0.35610 0.35714 0.35810 Eigenvalues --- 0.35928 0.36016 0.36513 0.37297 0.37938 Eigenvalues --- 0.38681 0.40361 0.40709 0.42549 0.43209 Eigenvalues --- 0.43421 0.44891 0.45079 0.45096 0.46126 Eigenvalues --- 0.46430 0.46557 0.47133 0.47264 0.47623 Eigenvalues --- 0.48068 0.50778 0.51654 0.52533 0.52729 Eigenvalues --- 0.53429 0.55232 0.58312 0.61219 0.61466 Eigenvalues --- 0.63062 0.83314 1.31196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-6.98187053D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.14059093D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 -0.00000 0.00000 -0.00000 -0.00000 3.31650 R2 3.26913 -0.00000 0.00000 -0.00000 -0.00000 3.26913 R3 2.58101 -0.00000 0.00000 0.00000 0.00000 2.58101 R4 2.54679 -0.00000 0.00000 -0.00000 -0.00000 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84283 0.00000 0.00000 0.00000 0.00000 1.84283 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55923 0.00000 0.00000 0.00000 0.00000 2.55923 R9 2.73527 0.00000 0.00000 0.00000 0.00000 2.73528 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R12 2.49798 -0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.46453 0.00000 0.00000 0.00000 0.00000 2.46453 R14 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.04304 -0.00000 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D121 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D122 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00150 D123 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.892390D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012844 7.924355 6.660123 2 9 0 -2.047338 10.794596 2.836739 3 9 0 2.376563 9.523802 -0.064617 4 8 0 1.081046 8.395011 4.428874 5 7 0 1.118295 11.148965 5.103256 6 7 0 2.119165 10.854302 5.977003 7 7 0 2.779824 12.463093 4.512594 8 7 0 -0.512589 7.355227 6.483316 9 7 0 3.788966 4.320005 12.032129 10 6 0 3.084715 11.670545 5.580857 11 6 0 1.538780 12.101050 4.236757 12 6 0 -0.117567 10.395735 5.122927 13 6 0 -0.068496 9.165838 4.163053 14 6 0 -1.364872 8.293868 4.347392 15 6 0 -1.341908 7.065309 3.418088 16 6 0 -1.496077 7.845191 5.780781 17 6 0 -2.218994 7.247911 8.040321 18 6 0 -0.892249 7.016369 7.771538 19 6 0 2.999881 4.781366 11.312379 20 6 0 0.106376 6.451580 8.694450 21 6 0 -0.134394 6.378057 10.077391 22 6 0 0.807486 5.830402 10.936995 23 6 0 2.025036 5.346972 10.427794 24 6 0 2.280088 5.425269 9.048963 25 6 0 1.329627 5.971718 8.196311 26 6 0 0.045854 9.656481 2.720277 27 6 0 1.172543 9.349260 1.951803 28 6 0 1.280204 9.835471 0.654517 29 6 0 0.300907 10.631980 0.073375 30 6 0 -0.828011 10.946911 0.829181 31 6 0 -0.932499 10.457545 2.123321 32 1 0 4.041267 11.700761 6.083785 33 1 0 0.914576 12.485589 3.442679 34 1 0 0.968407 8.011561 5.318401 35 1 0 -2.228175 8.916165 4.099643 36 1 0 -2.765656 7.040901 8.948199 37 1 0 -1.058001 6.769548 10.490728 38 1 0 0.614165 5.780907 12.003033 39 1 0 3.220604 5.055702 8.655091 40 1 0 1.525106 6.026221 7.131983 41 1 0 1.961838 8.743129 2.375062 42 1 0 0.426984 10.992434 -0.940758 43 1 0 -1.626484 11.563840 0.433152 44 1 0 -0.946146 11.052346 4.852959 45 1 0 -0.255046 10.056688 6.149954 46 1 0 -0.444976 6.473761 3.611344 47 1 0 -2.223087 6.440155 3.585296 48 1 0 -1.332256 7.379118 2.371519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877372 0.000000 3 F 8.765049 5.440927 0.000000 4 O 4.686142 4.252021 4.810821 0.000000 5 N 5.467015 3.909463 5.561592 2.835567 0.000000 6 N 5.948845 5.217716 6.191741 3.085856 1.360883 7 N 7.665966 5.375302 5.454623 4.409325 2.199203 8 N 2.570300 5.242350 7.478326 2.800278 4.353940 9 N 9.386928 12.670358 13.244080 9.041460 10.088432 10 C 7.237333 5.885188 6.081230 4.008850 2.089727 11 C 6.635870 4.065355 5.083887 3.739138 1.354287 12 C 4.105279 3.018238 5.821647 2.433368 1.447445 13 C 4.055346 2.885789 4.896902 1.409355 2.495045 14 C 2.863752 3.000246 5.914128 2.449364 3.858630 15 C 3.747103 3.839685 5.656895 2.942873 5.056544 16 C 1.755019 4.203602 7.209977 2.961675 4.267190 17 C 1.729948 6.299659 9.591082 5.024803 5.914564 18 C 2.560587 6.321509 8.853117 4.119217 5.314167 19 C 8.226465 11.552914 12.341607 8.007684 9.090649 20 C 4.004634 7.603490 9.555813 4.787697 5.998840 21 C 4.728027 8.694378 10.911505 6.119734 7.005199 22 C 6.105015 9.920050 11.710623 7.000550 7.900395 23 C 6.798418 10.192397 11.298681 6.794756 7.926917 24 C 6.321955 9.281596 9.993230 5.621592 7.048339 25 C 5.002971 7.961724 9.052973 4.486394 6.034529 26 C 5.279989 2.385439 3.633930 2.362675 3.009356 27 C 6.458800 3.638645 2.355012 2.656095 3.629537 28 C 7.625610 4.093231 1.347701 4.044794 4.641417 29 C 7.854771 3.629997 2.357000 4.958126 5.122021 30 C 6.921649 2.353773 3.618482 4.807752 4.700707 31 C 5.597094 1.365809 4.075395 3.691068 3.682910 32 H 8.022088 6.959565 6.731511 4.735992 3.132041 33 H 6.825059 3.464037 4.817750 4.211071 2.141397 34 H 4.202165 4.795691 5.765993 0.975183 3.148343 35 H 2.855775 2.270712 6.238101 3.366146 4.146263 36 H 2.465133 7.208061 10.669493 6.087284 6.837021 37 H 4.452923 8.704214 11.436672 6.630515 7.276016 38 H 6.804135 10.781541 12.757096 8.026170 8.756547 39 H 7.145974 9.723134 9.834106 5.795655 7.359559 40 H 4.941514 7.344990 8.046683 3.621485 5.524830 41 H 6.616616 4.527158 2.594896 2.261664 3.733987 42 H 8.889259 4.520054 2.593330 6.000612 6.085435 43 H 7.344591 2.558532 4.520389 5.773905 5.432844 44 H 4.161900 2.311752 6.128572 3.369092 2.081802 45 H 3.523148 3.838517 6.769803 2.740151 2.043211 46 H 4.241842 4.673028 5.547659 2.586174 5.150451 47 H 3.504444 4.421808 6.632310 3.930697 5.970086 48 H 4.638295 3.520407 4.928466 3.329981 5.261116 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407494 6.388585 0.000000 9 N 9.063653 11.129764 7.648874 0.000000 10 C 1.324943 1.364652 5.690079 9.805371 0.000000 11 C 2.218036 1.321875 5.637196 11.241700 2.093288 12 C 2.437765 3.611282 3.354309 9.995627 3.476989 13 C 3.305629 4.371156 2.976433 10.014213 4.269247 14 C 4.620602 5.881176 2.483869 10.070194 5.720333 15 C 5.734417 6.879150 3.188644 10.395396 6.743943 16 C 4.707784 6.420020 1.304174 8.912798 5.971345 17 C 6.006909 8.039351 2.312487 7.784777 7.330620 18 C 5.197951 7.332915 1.385093 6.880173 6.502052 19 C 8.131571 10.261307 6.502465 1.163422 8.962049 20 C 5.551558 7.795738 2.467551 5.407881 6.767759 21 C 6.475219 8.745701 3.743696 4.842451 7.654535 22 C 7.180640 9.442226 4.889064 3.517078 8.245075 23 C 7.081601 9.284313 5.102111 2.596151 8.037617 24 C 6.239971 8.388048 4.255153 3.521022 7.188787 25 C 5.421100 7.603341 2.870925 4.846649 6.511341 26 C 4.042234 4.308604 4.446133 11.366594 4.634010 27 C 4.400395 4.340157 5.229766 11.565122 4.713258 28 C 5.483678 4.902858 6.583359 12.890473 5.558109 29 C 6.181287 5.404135 7.244738 13.964934 6.257840 30 C 5.932495 5.374274 6.705888 13.810808 6.197701 31 C 4.931626 4.848937 5.367519 12.575615 5.437272 32 H 2.102944 2.154305 6.307209 9.482721 1.081130 33 H 3.245756 2.150437 6.132119 12.194980 3.153666 34 H 3.136746 4.873058 1.995282 8.164390 4.235069 35 H 5.116661 6.150715 3.325908 10.966085 6.165015 36 H 6.872518 8.934602 3.354215 7.738021 8.185318 37 H 6.866826 9.104034 4.086544 5.645287 8.080142 38 H 8.019812 10.268805 5.849387 3.494917 9.057361 39 H 6.481442 8.498471 4.892970 3.502666 7.295583 40 H 4.999725 7.061787 2.517783 5.661066 6.057786 41 H 4.178012 4.367640 4.992676 10.777818 4.484165 42 H 7.123059 6.118639 8.320394 14.970639 7.074944 43 H 6.728121 6.071743 7.453702 14.708382 6.978943 44 H 3.270906 3.998614 4.063831 10.921821 4.142445 45 H 2.510572 4.205017 2.734108 9.157704 3.752654 46 H 5.600026 6.861755 3.004959 9.668224 6.583636 47 H 6.637778 7.884465 3.487360 10.582476 7.714403 48 H 6.081836 6.880423 4.192768 11.353963 6.944482 11 12 13 14 15 11 C 0.000000 12 C 2.537102 0.000000 13 C 3.347274 1.560902 0.000000 14 C 4.789371 2.564190 1.573182 0.000000 15 C 5.858948 3.936652 2.566861 1.540614 0.000000 16 C 5.450386 2.972934 2.529653 1.507690 2.492851 17 C 7.220867 4.778700 4.830765 3.932082 4.708255 18 C 6.652711 4.362956 4.280181 3.685126 4.376885 19 C 10.284795 8.919021 8.930363 8.938667 9.294480 20 C 7.337528 5.325625 5.285011 4.945251 5.505833 21 C 8.346566 6.378771 6.538766 6.165816 6.802700 22 C 9.205923 7.449925 7.601235 7.362790 7.916998 23 C 9.175127 7.630358 7.629783 7.559561 7.963980 24 C 8.262743 6.772595 6.586336 6.604496 6.893138 25 C 7.300036 5.577812 5.331446 5.240886 5.582514 26 C 3.241058 2.519113 1.528205 2.548405 3.021092 27 C 3.595483 3.579878 2.542331 3.645706 3.699850 28 C 4.246428 4.715331 3.818013 4.796904 4.710264 29 C 4.585221 5.072368 4.360217 5.148671 5.158206 30 C 4.306427 4.386888 3.855358 4.438994 4.693971 31 C 3.643479 3.108951 2.564277 3.132880 3.653944 32 H 3.135951 4.463434 5.196653 6.621806 7.587617 33 H 1.080769 2.873333 3.536399 4.856430 5.871266 34 H 4.268396 2.627135 1.934517 2.542980 3.137538 35 H 4.934800 2.773248 2.174988 1.092669 2.162326 36 H 8.144382 5.735851 5.889622 4.969863 5.710497 37 H 8.618604 6.545757 6.838187 6.337057 7.084513 38 H 10.055554 8.316725 8.566742 8.297011 8.898157 39 H 8.484524 7.220493 6.920246 7.075916 7.230577 40 H 6.729493 5.082060 4.605574 4.609571 4.805465 41 H 3.862710 3.821754 2.738220 3.893446 3.849380 42 H 5.410340 6.117260 5.443422 6.201414 6.127873 43 H 4.977439 5.063131 4.699989 5.107096 5.406256 44 H 2.766648 1.091129 2.192066 2.835512 4.255813 45 H 3.325290 1.090246 2.185450 2.754719 4.194367 46 H 5.999401 4.215917 2.773697 2.168125 1.091679 47 H 6.828015 4.737524 3.522132 2.180270 1.093276 48 H 5.832548 4.259777 2.828259 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758816 6.635274 5.716770 0.000000 20 C 3.605479 2.543496 1.472415 4.244471 0.000000 21 C 4.739991 3.041687 2.509730 3.728041 1.405667 22 C 5.996026 4.422628 3.783614 2.459264 2.430314 23 C 6.343033 5.227369 4.284056 1.432732 2.811742 24 C 5.549456 4.957935 3.771887 2.460846 2.429818 25 C 4.162846 3.774349 2.491678 3.730491 1.405259 26 C 3.876211 6.263674 5.776285 10.311025 6.779808 27 C 4.903553 7.279302 6.601141 10.574743 7.415966 28 C 6.160157 8.572628 7.957315 11.920205 8.801654 29 C 6.600745 9.015212 8.588246 12.954897 9.583137 30 C 5.880929 8.223015 7.978071 12.750064 9.107335 31 C 4.529794 6.853299 6.614051 11.494407 7.765743 32 H 6.754214 7.927595 7.009394 8.735027 7.060654 33 H 5.728112 7.641390 7.205276 11.208734 8.040121 34 H 2.512998 4.260462 3.235788 7.105547 3.817636 35 H 2.123483 4.279264 4.344737 9.821033 5.712842 36 H 3.505887 1.079785 2.212417 6.628443 2.942832 37 H 4.851033 2.753404 2.735395 4.592862 2.164138 38 H 6.887003 5.087433 4.658454 2.677260 3.413850 39 H 6.187890 5.896859 4.641168 2.680514 3.412981 40 H 3.776500 4.041768 2.689430 4.604382 2.152912 41 H 4.935828 7.197930 6.344247 9.831008 6.973421 42 H 7.666968 10.083771 9.667139 13.976284 10.656424 43 H 6.514791 8.766261 8.664324 13.629482 9.868488 44 H 3.383655 5.123782 4.980976 9.829569 6.085384 45 H 2.562649 3.914052 3.504155 8.066858 4.427402 46 H 2.773462 4.833455 4.219205 8.604486 5.112969 47 H 2.706072 4.527663 4.430324 9.473055 5.615157 48 H 3.444870 5.739236 5.430046 10.269114 6.550530 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056530 9.095792 9.049578 7.933929 6.724024 27 C 8.749932 9.656568 9.412092 8.184989 7.101151 28 C 10.136338 11.045062 10.780461 9.535008 8.474059 29 C 10.879599 11.888230 11.752358 10.563531 9.421167 30 C 10.338516 11.446459 11.473124 10.378518 9.147817 31 C 8.974766 10.105388 10.189664 9.143798 7.881692 32 H 7.855966 8.274787 7.956521 7.160714 6.681144 33 H 9.078639 10.023361 10.049120 9.118288 8.074640 34 H 5.150969 6.029257 5.858531 4.725093 3.545956 35 H 6.823444 8.092377 8.418696 7.550270 6.173363 36 H 2.939044 4.264735 5.292384 5.299052 4.298817 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150587 1.084555 2.158757 3.410030 3.878070 39 H 3.876540 3.410335 2.157938 1.084567 2.150665 40 H 3.398994 3.877041 3.402011 2.146149 1.083502 41 H 8.325480 9.117193 8.739815 7.459922 6.478221 42 H 11.958563 12.956557 12.793318 11.585416 10.464625 43 H 11.051245 12.211767 12.323795 11.277214 10.013843 44 H 7.057096 8.207279 8.512227 7.725221 6.493838 45 H 5.382531 6.473502 6.758706 6.023388 4.835881 46 H 6.474209 7.459742 7.337207 6.171954 4.941982 47 H 6.820102 7.975190 8.127815 7.152638 5.839749 48 H 7.862408 8.963504 8.961283 7.839312 6.557026 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435900 1.389667 0.000000 30 C 2.450529 2.795530 2.389639 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608528 5.552694 6.370222 7.159442 7.203404 33 H 3.046374 3.482215 3.864020 3.894183 3.497787 34 H 3.210470 3.628374 5.017537 5.901056 5.656545 35 H 2.760784 4.045451 5.002273 5.054811 4.096378 36 H 7.316615 8.353890 9.641771 10.052967 9.215738 37 H 8.362583 9.194753 10.564948 11.193134 10.528473 38 H 10.075347 10.680456 12.069461 12.882072 12.394452 39 H 8.152805 8.219688 9.519482 10.642620 10.599175 40 H 5.901706 6.164508 7.518505 8.516785 8.335207 41 H 2.150438 1.081448 2.148979 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735111 3.975682 4.905540 4.957446 4.026892 45 H 3.466034 4.490316 5.710145 6.129018 5.425073 46 H 3.341350 3.693093 4.797933 5.510385 5.281687 47 H 4.030026 4.760409 5.691281 6.022918 5.463814 48 H 2.684624 3.214287 3.975766 4.304626 3.919467 31 32 33 34 35 31 C 0.000000 32 H 6.478365 0.000000 33 H 3.043904 4.167445 0.000000 34 H 4.450261 4.861941 4.851615 0.000000 35 H 2.821432 7.141198 4.800966 3.538619 0.000000 36 H 7.849387 8.732317 8.573184 5.297248 5.226279 37 H 9.144975 8.351080 9.286505 5.692266 6.842751 38 H 11.039557 9.045838 10.877622 7.055891 8.965061 39 H 9.438866 7.172301 9.364307 4.994296 8.083594 40 H 7.124827 6.295251 7.463722 2.746009 5.624410 41 H 3.373394 5.179405 4.030208 3.191448 4.534351 42 H 3.394537 7.931518 4.656370 6.953835 6.063531 43 H 2.135925 8.004487 4.045227 6.574026 4.562386 44 H 2.793724 5.177805 2.739591 3.623331 2.602759 45 H 4.102853 4.600615 3.820591 2.524057 3.065585 46 H 4.280470 7.318529 6.165947 2.697504 3.063262 47 H 4.465693 8.553277 6.812675 3.957096 2.528874 48 H 3.114181 7.831492 5.680818 3.791722 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317135 0.000000 38 H 4.726816 2.461832 0.000000 39 H 6.313655 4.961178 4.304435 0.000000 40 H 4.768528 4.301878 4.961564 2.477192 0.000000 41 H 8.273627 8.881356 10.163110 7.390560 5.495509 42 H 11.117510 12.276678 13.954812 11.624518 9.541399 43 H 9.708796 11.156310 13.127260 11.552074 9.245111 44 H 6.014424 7.080912 9.019213 8.232725 6.046732 45 H 4.819575 5.503848 7.300435 6.585265 4.514199 46 H 5.847155 6.912975 8.486594 6.394275 4.059115 47 H 5.423652 7.010771 8.907463 7.566591 5.176802 48 H 6.739565 8.146677 9.955345 8.100005 5.714619 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464172 5.954513 4.501020 0.000000 45 H 4.570539 7.184635 6.069117 1.775148 0.000000 46 H 3.531455 6.473048 6.116025 4.770347 4.395222 47 H 4.927672 6.944875 6.045171 4.950742 4.850770 48 H 3.565333 5.207894 4.621227 4.449632 4.754612 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319810 0.0727031 0.0650475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2304468774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1718077054 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000026 -0.000004 0.000002 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. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000246 -0.000000443 -0.000000434 2 9 0.000000113 -0.000000356 -0.000000350 3 9 0.000000596 0.000000395 0.000000263 4 8 0.000000250 0.000000191 0.000000057 5 7 -0.000000322 0.000000243 0.000000117 6 7 -0.000000445 0.000000094 0.000000339 7 7 -0.000000673 0.000000355 0.000000406 8 7 0.000000015 -0.000000280 0.000000175 9 7 -0.000000120 0.000000385 0.000000436 10 6 -0.000000524 0.000000554 0.000000266 11 6 -0.000000201 0.000000166 0.000000179 12 6 -0.000000162 0.000000016 -0.000000036 13 6 0.000000090 -0.000000169 0.000000014 14 6 0.000000122 -0.000000285 -0.000000274 15 6 0.000000429 -0.000000240 -0.000000230 16 6 0.000000135 -0.000000315 -0.000000178 17 6 0.000000105 -0.000000482 -0.000000376 18 6 0.000000070 -0.000000212 -0.000000319 19 6 -0.000000012 0.000000211 0.000000409 20 6 -0.000000218 -0.000000055 0.000000047 21 6 -0.000000242 -0.000000113 -0.000000341 22 6 -0.000000605 0.000000118 0.000000016 23 6 -0.000000163 0.000000170 0.000000206 24 6 0.000000067 0.000000255 -0.000000055 25 6 -0.000000181 0.000000219 0.000000046 26 6 0.000000057 0.000000086 -0.000000017 27 6 0.000000451 0.000000122 0.000000133 28 6 0.000000485 0.000000219 0.000000064 29 6 0.000000224 0.000000154 0.000000041 30 6 0.000000188 -0.000000125 -0.000000031 31 6 -0.000000116 0.000000007 -0.000000204 32 1 -0.000000536 0.000000552 0.000000565 33 1 -0.000000344 0.000000090 0.000000164 34 1 0.000000042 0.000000074 0.000000118 35 1 0.000000097 -0.000000348 -0.000000342 36 1 -0.000000231 -0.000000523 -0.000000427 37 1 -0.000000310 -0.000000333 -0.000000210 38 1 -0.000000393 -0.000000092 0.000000067 39 1 0.000000225 0.000000349 0.000000295 40 1 0.000000200 0.000000146 0.000000138 41 1 0.000000404 0.000000280 0.000000238 42 1 0.000000454 0.000000115 0.000000048 43 1 0.000000224 -0.000000265 -0.000000172 44 1 -0.000000397 -0.000000167 -0.000000167 45 1 -0.000000350 -0.000000156 0.000000042 46 1 0.000000584 -0.000000093 -0.000000122 47 1 0.000000588 -0.000000328 -0.000000355 48 1 0.000000574 -0.000000186 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000673 RMS 0.000000287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000060 Search for a local minimum. Step number 41 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 27 28 29 30 32 33 35 36 38 39 40 41 DE= 4.55D-12 DEPred=-7.89D-12 R=-5.76D-01 Trust test=-5.76D-01 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 ITU= 0 Eigenvalues --- 0.00212 0.00249 0.00318 0.00365 0.00721 Eigenvalues --- 0.00806 0.00913 0.01091 0.01551 0.01559 Eigenvalues --- 0.01754 0.01954 0.01974 0.02037 0.02076 Eigenvalues --- 0.02088 0.02098 0.02115 0.02136 0.02147 Eigenvalues --- 0.02157 0.02166 0.02178 0.02201 0.02208 Eigenvalues --- 0.02215 0.02227 0.02348 0.02363 0.02390 Eigenvalues --- 0.02477 0.02884 0.03474 0.04572 0.04632 Eigenvalues --- 0.04924 0.04942 0.05209 0.05379 0.05538 Eigenvalues --- 0.05617 0.05841 0.06201 0.06999 0.07331 Eigenvalues --- 0.07735 0.08015 0.08443 0.09696 0.12848 Eigenvalues --- 0.14843 0.14998 0.15719 0.15903 0.15975 Eigenvalues --- 0.15986 0.15999 0.16008 0.16035 0.16060 Eigenvalues --- 0.16085 0.16153 0.16612 0.17262 0.18474 Eigenvalues --- 0.18896 0.19717 0.20453 0.21332 0.22053 Eigenvalues --- 0.22308 0.22843 0.23007 0.23598 0.23991 Eigenvalues --- 0.24152 0.24308 0.24512 0.24966 0.25017 Eigenvalues --- 0.25168 0.25278 0.25709 0.26041 0.26228 Eigenvalues --- 0.27703 0.28334 0.28597 0.29216 0.31042 Eigenvalues --- 0.31960 0.32394 0.34024 0.34283 0.34448 Eigenvalues --- 0.34468 0.34787 0.34861 0.35095 0.35412 Eigenvalues --- 0.35460 0.35553 0.35602 0.35771 0.35811 Eigenvalues --- 0.36010 0.36081 0.36453 0.37148 0.37844 Eigenvalues --- 0.38309 0.39578 0.41272 0.42564 0.43322 Eigenvalues --- 0.43837 0.44032 0.44979 0.45496 0.46099 Eigenvalues --- 0.46411 0.46882 0.47201 0.47356 0.47825 Eigenvalues --- 0.48369 0.50166 0.51371 0.52168 0.52734 Eigenvalues --- 0.53573 0.55465 0.58171 0.59018 0.64524 Eigenvalues --- 0.68414 1.04864 1.27438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.57622123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12376523D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00000 0.00000 0.00000 0.00000 3.31651 R2 3.26913 0.00000 0.00000 0.00000 0.00000 3.26913 R3 2.58101 -0.00000 0.00000 -0.00000 -0.00000 2.58101 R4 2.54678 0.00000 0.00000 0.00000 0.00000 2.54678 R5 2.66329 0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00000 0.00000 0.00000 0.00000 1.84283 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55923 -0.00000 0.00000 -0.00000 -0.00000 2.55923 R9 2.73528 0.00000 0.00000 -0.00000 -0.00000 2.73527 R10 2.50378 0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57882 -0.00000 0.00000 0.00000 0.00000 2.57882 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.46453 0.00000 0.00000 -0.00000 -0.00000 2.46453 R14 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.04304 0.00000 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0.02069 D103 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D104 3.12810 -0.00000 0.00000 -0.00000 -0.00000 3.12810 D105 -0.02575 0.00000 0.00000 0.00000 0.00000 -0.02575 D106 3.10602 0.00000 0.00000 -0.00000 -0.00000 3.10602 D107 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13252 D108 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00229 D111 0.01289 0.00000 0.00000 0.00000 0.00000 0.01289 D112 -3.12686 0.00000 0.00000 0.00000 0.00000 -3.12686 D113 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D115 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D116 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D117 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D119 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D120 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D121 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D122 0.00150 -0.00000 0.00000 0.00000 0.00000 0.00150 D123 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.718647D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012841 7.924367 6.660128 2 9 0 -2.047339 10.794592 2.836735 3 9 0 2.376567 9.523804 -0.064616 4 8 0 1.081047 8.395015 4.428876 5 7 0 1.118292 11.148969 5.103254 6 7 0 2.119162 10.854308 5.977001 7 7 0 2.779819 12.463099 4.512591 8 7 0 -0.512588 7.355227 6.483317 9 7 0 3.788962 4.319990 12.032125 10 6 0 3.084711 11.670553 5.580854 11 6 0 1.538775 12.101054 4.236754 12 6 0 -0.117569 10.395737 5.122926 13 6 0 -0.068495 9.165839 4.163053 14 6 0 -1.364870 8.293868 4.347393 15 6 0 -1.341904 7.065307 3.418091 16 6 0 -1.496076 7.845193 5.780783 17 6 0 -2.218990 7.247922 8.040325 18 6 0 -0.892247 7.016373 7.771540 19 6 0 2.999878 4.781355 11.312376 20 6 0 0.106377 6.451580 8.694451 21 6 0 -0.134393 6.378055 10.077392 22 6 0 0.807486 5.830396 10.936995 23 6 0 2.025034 5.346965 10.427793 24 6 0 2.280086 5.425263 9.048962 25 6 0 1.329626 5.971716 8.196311 26 6 0 0.045855 9.656481 2.720276 27 6 0 1.172545 9.349261 1.951804 28 6 0 1.280206 9.835471 0.654518 29 6 0 0.300908 10.631977 0.073374 30 6 0 -0.828012 10.946907 0.829178 31 6 0 -0.932499 10.457542 2.123319 32 1 0 4.041263 11.700770 6.083782 33 1 0 0.914570 12.485591 3.442676 34 1 0 0.968408 8.011563 5.318403 35 1 0 -2.228174 8.916163 4.099642 36 1 0 -2.765652 7.040917 8.948205 37 1 0 -1.057999 6.769547 10.490730 38 1 0 0.614165 5.780900 12.003033 39 1 0 3.220601 5.055695 8.655089 40 1 0 1.525105 6.026220 7.131983 41 1 0 1.961842 8.743132 2.375064 42 1 0 0.426985 10.992430 -0.940760 43 1 0 -1.626485 11.563833 0.433148 44 1 0 -0.946149 11.052346 4.852956 45 1 0 -0.255048 10.056691 6.149953 46 1 0 -0.444971 6.473761 3.611350 47 1 0 -2.223082 6.440152 3.585300 48 1 0 -1.332251 7.379113 2.371522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877368 0.000000 3 F 8.765049 5.440927 0.000000 4 O 4.686141 4.252021 4.810822 0.000000 5 N 5.467007 3.909464 5.561591 2.835567 0.000000 6 N 5.948838 5.217717 6.191739 3.085855 1.360883 7 N 7.665958 5.375302 5.454621 4.409325 2.199203 8 N 2.570301 5.242352 7.478327 2.800279 4.353944 9 N 9.386928 12.670362 13.244081 9.041461 10.088444 10 C 7.237325 5.885188 6.081228 4.008849 2.089727 11 C 6.635862 4.065355 5.083886 3.739138 1.354287 12 C 4.105272 3.018239 5.821647 2.433368 1.447445 13 C 4.055343 2.885789 4.896902 1.409355 2.495045 14 C 2.863753 3.000246 5.914129 2.449364 3.858630 15 C 3.747108 3.839685 5.656897 2.942873 5.056544 16 C 1.755019 4.203601 7.209978 2.961675 4.267189 17 C 1.729948 6.299657 9.591082 5.024802 5.914559 18 C 2.560588 6.321509 8.853118 4.119217 5.314167 19 C 8.226465 11.552918 12.341608 8.007685 9.090659 20 C 4.004634 7.603491 9.555814 4.787698 5.998844 21 C 4.728026 8.694381 10.911506 6.119734 7.005204 22 C 6.105014 9.920054 11.710624 7.000551 7.900402 23 C 6.798418 10.192400 11.298681 6.794757 7.926926 24 C 6.321955 9.281598 9.993230 5.621593 7.048347 25 C 5.002971 7.961726 9.052973 4.486394 6.034536 26 C 5.279987 2.385439 3.633930 2.362675 3.009356 27 C 6.458800 3.638645 2.355012 2.656096 3.629536 28 C 7.625610 4.093231 1.347701 4.044794 4.641416 29 C 7.854770 3.629997 2.357000 4.958127 5.122020 30 C 6.921647 2.353773 3.618482 4.807753 4.700707 31 C 5.597092 1.365809 4.075395 3.691068 3.682911 32 H 8.022081 6.959566 6.731508 4.735992 3.132042 33 H 6.825051 3.464036 4.817749 4.211071 2.141397 34 H 4.202162 4.795691 5.765993 0.975183 3.148345 35 H 2.855775 2.270711 6.238101 3.366146 4.146263 36 H 2.465133 7.208059 10.669493 6.087282 6.837014 37 H 4.452923 8.704218 11.436673 6.630516 7.276021 38 H 6.804135 10.781545 12.757097 8.026171 8.756555 39 H 7.145974 9.723136 9.834106 5.795656 7.359568 40 H 4.941514 7.344990 8.046683 3.621486 5.524835 41 H 6.616616 4.527158 2.594896 2.261665 3.733985 42 H 8.889258 4.520054 2.593330 6.000613 6.085434 43 H 7.344588 2.558531 4.520389 5.773906 5.432845 44 H 4.161891 2.311753 6.128571 3.369092 2.081802 45 H 3.523139 3.838518 6.769803 2.740151 2.043211 46 H 4.241847 4.673028 5.547662 2.586174 5.150451 47 H 3.504452 4.421808 6.632312 3.930697 5.970086 48 H 4.638300 3.520407 4.928468 3.329980 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407498 6.388589 0.000000 9 N 9.063667 11.129779 7.648874 0.000000 10 C 1.324943 1.364652 5.690083 9.805388 0.000000 11 C 2.218036 1.321875 5.637199 11.241713 2.093288 12 C 2.437765 3.611282 3.354312 9.995635 3.476989 13 C 3.305629 4.371155 2.976434 10.014216 4.269246 14 C 4.620602 5.881176 2.483869 10.070194 5.720333 15 C 5.734416 6.879149 3.188641 10.395390 6.743942 16 C 4.707783 6.420019 1.304174 8.912798 5.971345 17 C 6.006904 8.039346 2.312487 7.784777 7.330615 18 C 5.197952 7.332915 1.385092 6.880173 6.502053 19 C 8.131583 10.261321 6.502465 1.163422 8.962064 20 C 5.551563 7.795743 2.467551 5.407881 6.767765 21 C 6.475226 8.745707 3.743697 4.842451 7.654542 22 C 7.180649 9.442236 4.889064 3.517078 8.245085 23 C 7.081613 9.284325 5.102111 2.596151 8.037630 24 C 6.239982 8.388059 4.255152 3.521022 7.188799 25 C 5.421108 7.603349 2.870923 4.846649 6.511350 26 C 4.042234 4.308603 4.446134 11.366596 4.634009 27 C 4.400394 4.340156 5.229767 11.565124 4.713256 28 C 5.483677 4.902856 6.583360 12.890475 5.558107 29 C 6.181286 5.404133 7.244739 13.964936 6.257839 30 C 5.932495 5.374273 6.705889 13.810811 6.197701 31 C 4.931626 4.848937 5.367520 12.575619 5.437272 32 H 2.102944 2.154305 6.307214 9.482740 1.081130 33 H 3.245756 2.150437 6.132122 12.194991 3.153666 34 H 3.136748 4.873061 1.995282 8.164392 4.235071 35 H 5.116662 6.150714 3.325909 10.966086 6.165015 36 H 6.872511 8.934595 3.354214 7.738021 8.185312 37 H 6.866831 9.104039 4.086545 5.645287 8.080148 38 H 8.019822 10.268815 5.849387 3.494917 9.057372 39 H 6.481453 8.498484 4.892969 3.502666 7.295597 40 H 4.999732 7.061794 2.517781 5.661066 6.057793 41 H 4.178010 4.367638 4.992677 10.777819 4.484163 42 H 7.123058 6.118638 8.320395 14.970641 7.074942 43 H 6.728121 6.071742 7.453703 14.708386 6.978943 44 H 3.270907 3.998614 4.063834 10.921830 4.142445 45 H 2.510573 4.205018 2.734112 9.157713 3.752654 46 H 5.600025 6.861755 3.004955 9.668215 6.583635 47 H 6.637778 7.884465 3.487356 10.582467 7.714402 48 H 6.081835 6.880422 4.192765 11.353956 6.944481 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347273 1.560902 0.000000 14 C 4.789370 2.564190 1.573183 0.000000 15 C 5.858948 3.936652 2.566861 1.540614 0.000000 16 C 5.450385 2.972933 2.529652 1.507690 2.492851 17 C 7.220862 4.778695 4.830763 3.932082 4.708256 18 C 6.652711 4.362956 4.280181 3.685125 4.376883 19 C 10.284807 8.919028 8.930366 8.938667 9.294474 20 C 7.337533 5.325629 5.285012 4.945251 5.505829 21 C 8.346571 6.378776 6.538768 6.165817 6.802696 22 C 9.205931 7.449931 7.601238 7.362790 7.916994 23 C 9.175137 7.630365 7.629786 7.559560 7.963974 24 C 8.262752 6.772601 6.586338 6.604494 6.893131 25 C 7.300043 5.577816 5.331448 5.240884 5.582508 26 C 3.241058 2.519114 1.528205 2.548405 3.021093 27 C 3.595482 3.579878 2.542331 3.645707 3.699851 28 C 4.246427 4.715331 3.818013 4.796905 4.710266 29 C 4.585220 5.072368 4.360218 5.148671 5.158208 30 C 4.306427 4.386888 3.855359 4.438994 4.693972 31 C 3.643479 3.108951 2.564277 3.132880 3.653944 32 H 3.135951 4.463434 5.196652 6.621806 7.587616 33 H 1.080769 2.873333 3.536399 4.856429 5.871266 34 H 4.268398 2.627137 1.934517 2.542979 3.137535 35 H 4.934799 2.773248 2.174988 1.092669 2.162326 36 H 8.144375 5.735845 5.889620 4.969863 5.710500 37 H 8.618609 6.545761 6.838189 6.337058 7.084511 38 H 10.055562 8.316732 8.566745 8.297012 8.898153 39 H 8.484534 7.220500 6.920248 7.075914 7.230569 40 H 6.729498 5.082064 4.605574 4.609569 4.805458 41 H 3.862708 3.821753 2.738221 3.893447 3.849381 42 H 5.410340 6.117260 5.443422 6.201415 6.127875 43 H 4.977439 5.063131 4.699989 5.107096 5.406257 44 H 2.766648 1.091129 2.192065 2.835511 4.255813 45 H 3.325290 1.090246 2.185450 2.754719 4.194366 46 H 5.999401 4.215917 2.773697 2.168125 1.091679 47 H 6.828014 4.737524 3.522132 2.180270 1.093276 48 H 5.832547 4.259776 2.828259 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373356 0.000000 19 C 7.758816 6.635274 5.716770 0.000000 20 C 3.605478 2.543496 1.472415 4.244471 0.000000 21 C 4.739991 3.041686 2.509729 3.728041 1.405667 22 C 5.996026 4.422627 3.783614 2.459265 2.430314 23 C 6.343033 5.227369 4.284056 1.432732 2.811743 24 C 5.549455 4.957935 3.771887 2.460846 2.429818 25 C 4.162845 3.774349 2.491678 3.730491 1.405259 26 C 3.876211 6.263673 5.776285 10.311028 6.779809 27 C 4.903554 7.279302 6.601141 10.574745 7.415967 28 C 6.160158 8.572627 7.957316 11.920206 8.801655 29 C 6.600745 9.015211 8.588247 12.954899 9.583138 30 C 5.880929 8.223014 7.978071 12.750067 9.107336 31 C 4.529794 6.853298 6.614051 11.494411 7.765744 32 H 6.754214 7.927591 7.009396 8.735044 7.060660 33 H 5.728110 7.641385 7.205276 11.208745 8.040125 34 H 2.512997 4.260459 3.235788 7.105549 3.817636 35 H 2.123483 4.279264 4.344738 9.821034 5.712843 36 H 3.505887 1.079785 2.212416 6.628443 2.942831 37 H 4.851033 2.753402 2.735396 4.592862 2.164138 38 H 6.887003 5.087432 4.658454 2.677260 3.413850 39 H 6.187889 5.896859 4.641168 2.680514 3.412981 40 H 3.776498 4.041769 2.689429 4.604382 2.152912 41 H 4.935829 7.197930 6.344247 9.831009 6.973422 42 H 7.666968 10.083770 9.667139 13.976286 10.656425 43 H 6.514790 8.766259 8.664324 13.629485 9.868489 44 H 3.383654 5.123777 4.980976 9.829577 6.085388 45 H 2.562647 3.914047 3.504155 8.066866 4.427406 46 H 2.773462 4.833456 4.219203 8.604478 5.112964 47 H 2.706072 4.527666 4.430323 9.473047 5.615152 48 H 3.444870 5.739238 5.430044 10.269107 6.550527 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405496 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056532 9.095794 9.049580 7.933931 6.724025 27 C 8.749933 9.656570 9.412094 8.184990 7.101152 28 C 10.136339 11.045064 10.780462 9.535009 8.474060 29 C 10.879601 11.888232 11.752360 10.563532 9.421168 30 C 10.338518 11.446462 11.473126 10.378520 9.147818 31 C 8.974768 10.105391 10.189666 9.143800 7.881693 32 H 7.855973 8.274798 7.956535 7.160728 6.681154 33 H 9.078644 10.023368 10.049128 9.118295 8.074645 34 H 5.150970 6.029259 5.858533 4.725094 3.545956 35 H 6.823445 8.092379 8.418697 7.550269 6.173363 36 H 2.939043 4.264734 5.292384 5.299052 4.298818 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150587 1.084555 2.158757 3.410030 3.878070 39 H 3.876540 3.410335 2.157938 1.084567 2.150665 40 H 3.398993 3.877041 3.402011 2.146149 1.083502 41 H 8.325481 9.117194 8.739816 7.459923 6.478222 42 H 11.958564 12.956559 12.793320 11.585416 10.464626 43 H 11.051247 12.211770 12.323797 11.277216 10.013844 44 H 7.057101 8.207285 8.512233 7.725227 6.493842 45 H 5.382536 6.473509 6.758714 6.023395 4.835886 46 H 6.474204 7.459735 7.337199 6.171945 4.941974 47 H 6.820097 7.975184 8.127808 7.152630 5.839741 48 H 7.862405 8.963500 8.961277 7.839306 6.557021 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435900 1.389667 0.000000 30 C 2.450529 2.795530 2.389639 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608528 5.552692 6.370219 7.159441 7.203403 33 H 3.046373 3.482214 3.864020 3.894183 3.497787 34 H 3.210471 3.628374 5.017538 5.901056 5.656546 35 H 2.760784 4.045451 5.002273 5.054811 4.096377 36 H 7.316614 8.353890 9.641771 10.052966 9.215737 37 H 8.362585 9.194755 10.564950 11.193137 10.528476 38 H 10.075349 10.680458 12.069463 12.882074 12.394455 39 H 8.152806 8.219688 9.519482 10.642620 10.599176 40 H 5.901706 6.164508 7.518505 8.516784 8.335206 41 H 2.150438 1.081448 2.148979 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735111 3.975682 4.905540 4.957445 4.026892 45 H 3.466034 4.490316 5.710145 6.129018 5.425073 46 H 3.341351 3.693095 4.797936 5.510388 5.281689 47 H 4.030026 4.760410 5.691283 6.022919 5.463815 48 H 2.684624 3.214288 3.975768 4.304627 3.919468 31 32 33 34 35 31 C 0.000000 32 H 6.478364 0.000000 33 H 3.043904 4.167445 0.000000 34 H 4.450261 4.861944 4.851616 0.000000 35 H 2.821432 7.141198 4.800965 3.538618 0.000000 36 H 7.849385 8.732310 8.573177 5.297246 5.226279 37 H 9.144978 8.351085 9.286509 5.692266 6.842754 38 H 11.039561 9.045850 10.877630 7.055892 8.965063 39 H 9.438868 7.172318 9.364315 4.994297 8.083593 40 H 7.124826 6.295260 7.463726 2.746010 5.624408 41 H 3.373394 5.179402 4.030207 3.191449 4.534351 42 H 3.394537 7.931516 4.656369 6.953836 6.063531 43 H 2.135925 8.004486 4.045227 6.574026 4.562386 44 H 2.793725 5.177805 2.739590 3.623332 2.602758 45 H 4.102854 4.600616 3.820590 2.524058 3.065585 46 H 4.280471 7.318528 6.165947 2.697500 3.063262 47 H 4.465694 8.553277 6.812675 3.957093 2.528874 48 H 3.114182 7.831491 5.680818 3.791719 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317132 0.000000 38 H 4.726814 2.461832 0.000000 39 H 6.313655 4.961178 4.304435 0.000000 40 H 4.768529 4.301877 4.961564 2.477192 0.000000 41 H 8.273627 8.881357 10.163111 7.390560 5.495509 42 H 11.117509 12.276680 13.954814 11.624519 9.541398 43 H 9.708793 11.156313 13.127264 11.552075 9.245111 44 H 6.014418 7.080916 9.019220 8.232731 6.046735 45 H 4.819569 5.503852 7.300442 6.585272 4.514203 46 H 5.847157 6.912971 8.486587 6.394266 4.059107 47 H 5.423656 7.010769 8.907457 7.566582 5.176795 48 H 6.739567 8.146675 9.955341 8.099997 5.714612 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464171 5.954513 4.501020 0.000000 45 H 4.570538 7.184635 6.069117 1.775148 0.000000 46 H 3.531458 6.473050 6.116026 4.770347 4.395221 47 H 4.927674 6.944877 6.045172 4.950742 4.850769 48 H 3.565334 5.207896 4.621228 4.449632 4.754611 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319811 0.0727030 0.0650475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2303802715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1717410962 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000010 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000018 -0.000000523 -0.000000498 2 9 0.000000052 -0.000000355 -0.000000302 3 9 0.000000574 0.000000398 0.000000260 4 8 0.000000186 0.000000097 0.000000116 5 7 -0.000000176 0.000000272 0.000000134 6 7 -0.000000564 0.000000163 0.000000243 7 7 -0.000000638 0.000000426 0.000000301 8 7 0.000000088 -0.000000098 -0.000000151 9 7 -0.000000254 0.000000461 0.000000312 10 6 -0.000000472 0.000000412 0.000000443 11 6 -0.000000421 0.000000174 0.000000155 12 6 -0.000000237 -0.000000009 -0.000000005 13 6 0.000000085 -0.000000109 -0.000000035 14 6 0.000000145 -0.000000196 -0.000000249 15 6 0.000000478 -0.000000215 -0.000000227 16 6 -0.000000035 -0.000000296 -0.000000305 17 6 -0.000000321 -0.000000384 -0.000000346 18 6 0.000000075 -0.000000293 -0.000000197 19 6 -0.000000201 0.000000328 0.000000249 20 6 -0.000000060 -0.000000106 -0.000000051 21 6 -0.000000269 -0.000000164 -0.000000029 22 6 -0.000000174 -0.000000068 0.000000008 23 6 -0.000000126 0.000000172 0.000000149 24 6 0.000000022 0.000000222 0.000000307 25 6 0.000000117 0.000000074 0.000000092 26 6 0.000000152 0.000000016 -0.000000001 27 6 0.000000319 0.000000169 0.000000155 28 6 0.000000445 0.000000193 0.000000170 29 6 0.000000335 0.000000113 0.000000002 30 6 0.000000177 -0.000000100 -0.000000052 31 6 0.000000075 -0.000000094 -0.000000091 32 1 -0.000000526 0.000000561 0.000000556 33 1 -0.000000291 0.000000097 0.000000191 34 1 0.000000117 0.000000142 -0.000000006 35 1 0.000000117 -0.000000394 -0.000000304 36 1 -0.000000246 -0.000000547 -0.000000363 37 1 -0.000000386 -0.000000279 -0.000000195 38 1 -0.000000411 -0.000000053 -0.000000030 39 1 0.000000087 0.000000401 0.000000319 40 1 0.000000169 0.000000154 0.000000092 41 1 0.000000347 0.000000302 0.000000208 42 1 0.000000439 0.000000120 0.000000041 43 1 0.000000192 -0.000000228 -0.000000197 44 1 -0.000000310 -0.000000189 -0.000000103 45 1 -0.000000331 -0.000000100 -0.000000044 46 1 0.000000544 -0.000000090 -0.000000136 47 1 0.000000565 -0.000000366 -0.000000368 48 1 0.000000564 -0.000000210 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000638 RMS 0.000000276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000034 Search for a local minimum. Step number 42 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 26 27 28 29 30 35 36 40 41 42 DE= -4.55D-12 DEPred=-1.72D-12 R= 2.65D+00 Trust test= 2.65D+00 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 ITU= 0 0 Eigenvalues --- 0.00186 0.00222 0.00322 0.00372 0.00496 Eigenvalues --- 0.00733 0.00906 0.01062 0.01552 0.01581 Eigenvalues --- 0.01755 0.01921 0.01977 0.02038 0.02072 Eigenvalues --- 0.02085 0.02108 0.02118 0.02138 0.02147 Eigenvalues --- 0.02159 0.02172 0.02179 0.02201 0.02206 Eigenvalues --- 0.02220 0.02229 0.02278 0.02365 0.02438 Eigenvalues --- 0.02516 0.02906 0.03427 0.04599 0.04731 Eigenvalues --- 0.04914 0.05065 0.05202 0.05326 0.05543 Eigenvalues --- 0.05616 0.05818 0.06215 0.06859 0.07371 Eigenvalues --- 0.07724 0.08118 0.08891 0.09778 0.13023 Eigenvalues --- 0.14438 0.14881 0.15477 0.15825 0.15939 Eigenvalues --- 0.15981 0.15994 0.16007 0.16022 0.16052 Eigenvalues --- 0.16075 0.16174 0.16250 0.17323 0.18084 Eigenvalues --- 0.19092 0.19651 0.19860 0.21120 0.22064 Eigenvalues --- 0.22397 0.22501 0.23025 0.23522 0.23740 Eigenvalues --- 0.24160 0.24173 0.24566 0.24990 0.25026 Eigenvalues --- 0.25147 0.25305 0.25816 0.25942 0.26709 Eigenvalues --- 0.27757 0.28298 0.28381 0.30217 0.31158 Eigenvalues --- 0.32064 0.32285 0.33359 0.34334 0.34381 Eigenvalues --- 0.34444 0.34666 0.35024 0.35213 0.35406 Eigenvalues --- 0.35475 0.35540 0.35578 0.35767 0.35797 Eigenvalues --- 0.35891 0.36271 0.36515 0.37305 0.38013 Eigenvalues --- 0.38674 0.40671 0.41197 0.41647 0.42920 Eigenvalues --- 0.43993 0.44497 0.44973 0.45346 0.45690 Eigenvalues --- 0.46323 0.46882 0.47178 0.47312 0.47836 Eigenvalues --- 0.48148 0.50728 0.51270 0.52464 0.52729 Eigenvalues --- 0.54925 0.55292 0.57387 0.58538 0.62132 Eigenvalues --- 0.69724 0.85512 1.28665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-6.97860968D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86295925D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 -0.00000 0.00000 -0.00000 -0.00000 3.31650 R2 3.26913 0.00000 0.00000 0.00000 0.00000 3.26913 R3 2.58101 -0.00000 0.00000 -0.00000 -0.00000 2.58100 R4 2.54678 0.00000 0.00000 0.00000 0.00000 2.54679 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84283 -0.00000 0.00000 -0.00000 -0.00000 1.84283 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55923 -0.00000 0.00000 -0.00000 -0.00000 2.55923 R9 2.73527 -0.00000 0.00000 0.00000 0.00000 2.73528 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.46453 0.00000 0.00000 0.00000 0.00000 2.46453 R14 2.61745 0.00000 0.00000 -0.00000 -0.00000 2.61745 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R18 2.94968 0.00000 0.00000 0.00000 0.00000 2.94968 R19 2.06194 -0.00000 0.00000 -0.00000 -0.00000 2.06194 R20 2.06027 0.00000 0.00000 -0.00000 -0.00000 2.06027 R21 2.97288 0.00000 0.00000 -0.00000 -0.00000 2.97288 R22 2.88789 -0.00000 0.00000 -0.00000 -0.00000 2.88789 R23 2.91134 -0.00000 0.00000 -0.00000 -0.00000 2.91134 R24 2.84912 -0.00000 0.00000 -0.00000 -0.00000 2.84912 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 R27 2.06599 -0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78246 0.00000 0.00000 -0.00000 -0.00000 2.78246 R32 2.70747 -0.00000 0.00000 0.00000 0.00000 2.70747 R33 2.65633 0.00000 0.00000 0.00000 0.00000 2.65633 R34 2.65555 0.00000 0.00000 -0.00000 -0.00000 2.65555 R35 2.62256 0.00000 0.00000 0.00000 0.00000 2.62256 R36 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R37 2.65600 -0.00000 0.00000 0.00000 0.00000 2.65600 R38 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R39 2.65394 -0.00000 0.00000 -0.00000 -0.00000 2.65394 R40 2.62461 -0.00000 0.00000 -0.00000 -0.00000 2.62461 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.04752 0.00000 0.00000 -0.00000 -0.00000 2.04752 R43 2.64181 -0.00000 0.00000 0.00000 0.00000 2.64181 R44 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62609 R48 2.63539 0.00000 0.00000 0.00000 0.00000 2.63539 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00000 0.00000 1.55631 A2 1.86805 0.00000 0.00000 -0.00000 -0.00000 1.86805 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10197 -0.00000 0.00000 -0.00000 -0.00000 2.10197 A5 2.26482 -0.00000 0.00000 0.00000 0.00000 2.26482 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78651 0.00000 0.00000 0.00000 0.00000 1.78651 A8 1.96732 0.00000 0.00000 -0.00000 -0.00000 1.96732 A9 2.01421 -0.00000 0.00000 -0.00000 -0.00000 2.01421 A10 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14790 A12 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A13 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A14 2.21194 -0.00000 0.00000 -0.00000 -0.00000 2.21194 A15 1.95501 0.00000 0.00000 -0.00000 -0.00000 1.95501 A16 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90907 A17 1.85699 0.00000 0.00000 -0.00000 -0.00000 1.85699 A18 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A19 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A20 1.90124 -0.00000 0.00000 -0.00000 -0.00000 1.90124 A21 1.91836 0.00000 0.00000 -0.00000 -0.00000 1.91836 A22 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A23 1.86778 -0.00000 0.00000 0.00000 0.00000 1.86778 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A29 1.88476 0.00000 0.00000 0.00000 0.00000 1.88476 A30 1.91501 -0.00000 0.00000 -0.00000 -0.00000 1.91501 A31 1.90622 0.00000 0.00000 -0.00000 -0.00000 1.90622 A32 1.89262 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93021 0.00000 0.00000 0.00000 0.00000 1.93021 A35 1.92716 -0.00000 0.00000 0.00000 0.00000 1.92716 A36 1.90211 -0.00000 0.00000 -0.00000 -0.00000 1.90211 A37 1.89434 -0.00000 0.00000 0.00000 0.00000 1.89434 A38 1.89425 -0.00000 0.00000 -0.00000 -0.00000 1.89425 A39 1.98098 0.00000 0.00000 0.00000 0.00000 1.98098 A40 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A41 2.16315 0.00000 0.00000 0.00000 0.00000 2.16315 A42 1.93167 -0.00000 0.00000 -0.00000 -0.00000 1.93167 A43 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24122 0.00000 0.00000 -0.00000 -0.00000 2.24122 A45 1.98841 -0.00000 0.00000 -0.00000 -0.00000 1.98841 A46 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A47 2.21080 0.00000 0.00000 0.00000 0.00000 2.21080 A48 2.11830 0.00000 0.00000 -0.00000 -0.00000 2.11830 A49 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A50 2.07144 -0.00000 0.00000 0.00000 0.00000 2.07144 A51 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A52 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A53 2.07621 0.00000 0.00000 -0.00000 -0.00000 2.07621 A54 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A55 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10117 A56 2.08843 0.00000 0.00000 -0.00000 -0.00000 2.08843 A57 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A58 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A59 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A60 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A61 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A62 2.09967 -0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A64 2.08068 0.00000 0.00000 0.00000 0.00000 2.08068 A65 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13486 -0.00000 0.00000 0.00000 0.00000 2.13486 A68 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 A69 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A70 2.09006 -0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13692 -0.00000 0.00000 -0.00000 -0.00000 2.13692 A75 2.06377 -0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A81 2.08230 -0.00000 0.00000 0.00000 0.00000 2.08230 A82 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 A83 2.15023 -0.00000 0.00000 -0.00000 -0.00000 2.15023 A84 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 A85 3.14451 -0.00000 0.00000 0.00000 0.00000 3.14451 D1 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D2 3.13233 0.00000 0.00000 -0.00000 -0.00000 3.13233 D3 0.00741 -0.00000 0.00000 0.00000 0.00000 0.00741 D4 -3.11018 -0.00000 0.00000 0.00000 0.00000 -3.11018 D5 1.16545 0.00000 0.00000 0.00000 0.00000 1.16545 D6 -0.95004 -0.00000 0.00000 -0.00000 -0.00000 -0.95004 D7 -3.04872 -0.00000 0.00000 0.00000 0.00000 -3.04872 D8 0.01089 0.00000 0.00000 0.00000 0.00000 0.01089 D9 3.06182 0.00000 0.00000 0.00000 0.00000 3.06182 D10 -0.01325 -0.00000 0.00000 -0.00000 -0.00000 -0.01325 D11 3.12866 -0.00000 0.00000 -0.00000 -0.00000 3.12866 D12 -3.05311 -0.00000 0.00000 -0.00000 -0.00000 -3.05311 D13 0.08880 -0.00000 0.00000 -0.00000 -0.00000 0.08880 D14 -1.58484 -0.00000 0.00000 -0.00000 -0.00000 -1.58484 D15 2.55981 -0.00000 0.00000 -0.00000 -0.00000 2.55981 D16 0.50870 0.00000 0.00000 -0.00000 -0.00000 0.50870 D17 1.44553 -0.00000 0.00000 -0.00000 -0.00000 1.44553 D18 -0.69301 -0.00000 0.00000 -0.00000 -0.00000 -0.69301 D19 -2.74412 0.00000 0.00000 -0.00000 -0.00000 -2.74412 D20 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00549 D21 3.12873 -0.00000 0.00000 -0.00000 -0.00000 3.12873 D22 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D23 -3.13618 -0.00000 0.00000 -0.00000 -0.00000 -3.13618 D24 0.00909 0.00000 0.00000 0.00000 0.00000 0.00909 D25 -3.13284 -0.00000 0.00000 0.00000 0.00000 -3.13284 D26 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D27 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D28 0.01286 -0.00000 0.00000 -0.00000 -0.00000 0.01285 D29 -3.13896 0.00000 0.00000 -0.00000 -0.00000 -3.13896 D30 0.90718 -0.00000 0.00000 0.00000 0.00000 0.90719 D31 3.02784 0.00000 0.00000 0.00000 0.00000 3.02785 D32 -1.13748 0.00000 0.00000 0.00000 0.00000 -1.13748 D33 3.03722 -0.00000 0.00000 0.00000 0.00000 3.03723 D34 -1.12530 0.00000 0.00000 0.00000 0.00000 -1.12530 D35 0.99256 0.00000 0.00000 0.00000 0.00000 0.99256 D36 -1.15163 -0.00000 0.00000 0.00000 0.00000 -1.15163 D37 0.96903 0.00000 0.00000 0.00000 0.00000 0.96903 D38 3.08689 0.00000 0.00000 0.00000 0.00000 3.08689 D39 -1.01873 0.00000 0.00000 0.00000 0.00000 -1.01873 D40 1.10891 0.00000 0.00000 0.00000 0.00000 1.10891 D41 -3.10820 0.00000 0.00000 0.00000 0.00000 -3.10820 D42 -3.13538 -0.00000 0.00000 0.00000 0.00000 -3.13538 D43 -1.00774 -0.00000 0.00000 0.00000 0.00000 -1.00774 D44 1.05834 -0.00000 0.00000 0.00000 0.00000 1.05834 D45 1.04294 0.00000 0.00000 0.00000 0.00000 1.04294 D46 -3.11260 0.00000 0.00000 0.00000 0.00000 -3.11260 D47 -1.04652 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00161 D121 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D122 0.00150 0.00000 0.00000 -0.00000 -0.00000 0.00150 D123 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.456470D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012840 7.924367 6.660127 2 9 0 -2.047337 10.794594 2.836739 3 9 0 2.376564 9.523802 -0.064618 4 8 0 1.081050 8.395014 4.428876 5 7 0 1.118293 11.148971 5.103251 6 7 0 2.119166 10.854313 5.976997 7 7 0 2.779815 12.463107 4.512585 8 7 0 -0.512587 7.355226 6.483318 9 7 0 3.788959 4.319986 12.032128 10 6 0 3.084712 11.670561 5.580848 11 6 0 1.538772 12.101057 4.236750 12 6 0 -0.117566 10.395737 5.122927 13 6 0 -0.068493 9.165839 4.163054 14 6 0 -1.364868 8.293868 4.347394 15 6 0 -1.341902 7.065307 3.418091 16 6 0 -1.496074 7.845193 5.780783 17 6 0 -2.218991 7.247921 8.040325 18 6 0 -0.892247 7.016372 7.771541 19 6 0 2.999875 4.781351 11.312379 20 6 0 0.106376 6.451578 8.694452 21 6 0 -0.134394 6.378055 10.077392 22 6 0 0.807484 5.830395 10.936997 23 6 0 2.025032 5.346962 10.427795 24 6 0 2.280084 5.425259 9.048964 25 6 0 1.329624 5.971712 8.196312 26 6 0 0.045856 9.656481 2.720277 27 6 0 1.172545 9.349260 1.951803 28 6 0 1.280205 9.835470 0.654517 29 6 0 0.300907 10.631977 0.073375 30 6 0 -0.828012 10.946908 0.829181 31 6 0 -0.932498 10.457543 2.123321 32 1 0 4.041264 11.700783 6.083775 33 1 0 0.914565 12.485591 3.442672 34 1 0 0.968410 8.011562 5.318402 35 1 0 -2.228172 8.916163 4.099642 36 1 0 -2.765653 7.040915 8.948203 37 1 0 -1.058000 6.769549 10.490731 38 1 0 0.614163 5.780901 12.003034 39 1 0 3.220598 5.055689 8.655091 40 1 0 1.525104 6.026215 7.131984 41 1 0 1.961841 8.743130 2.375063 42 1 0 0.426983 10.992431 -0.940759 43 1 0 -1.626485 11.563835 0.433151 44 1 0 -0.946148 11.052344 4.852960 45 1 0 -0.255040 10.056690 6.149955 46 1 0 -0.444969 6.473761 3.611349 47 1 0 -2.223080 6.440152 3.585301 48 1 0 -1.332250 7.379114 2.371522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877365 0.000000 3 F 8.765048 5.440927 0.000000 4 O 4.686141 4.252021 4.810822 0.000000 5 N 5.467010 3.909459 5.561590 2.835569 0.000000 6 N 5.948843 5.217713 6.191738 3.085858 1.360883 7 N 7.665960 5.375294 5.454622 4.409330 2.199203 8 N 2.570301 5.242351 7.478328 2.800281 4.353948 9 N 9.386928 12.670362 13.244086 9.041464 10.088450 10 C 7.237330 5.885183 6.081228 4.008854 2.089727 11 C 6.635862 4.065348 5.083886 3.739141 1.354287 12 C 4.105272 3.018238 5.821648 2.433368 1.447445 13 C 4.055343 2.885789 4.896902 1.409355 2.495045 14 C 2.863752 3.000245 5.914127 2.449364 3.858630 15 C 3.747107 3.839686 5.656895 2.942873 5.056544 16 C 1.755019 4.203600 7.209977 2.961676 4.267191 17 C 1.729948 6.299655 9.591082 5.024804 5.914563 18 C 2.560588 6.321508 8.853119 4.119219 5.314172 19 C 8.226465 11.552918 12.341613 8.007688 9.090666 20 C 4.004634 7.603490 9.555816 4.787700 5.998850 21 C 4.728026 8.694379 10.911508 6.119736 7.005209 22 C 6.105015 9.920052 11.710627 7.000553 7.900408 23 C 6.798418 10.192400 11.298685 6.794759 7.926932 24 C 6.321955 9.281598 9.993235 5.621596 7.048354 25 C 5.002971 7.961726 9.052977 4.486397 6.034542 26 C 5.279986 2.385439 3.633930 2.362675 3.009354 27 C 6.458798 3.638645 2.355012 2.656096 3.629535 28 C 7.625608 4.093231 1.347701 4.044794 4.641415 29 C 7.854768 3.629997 2.357000 4.958127 5.122017 30 C 6.921645 2.353772 3.618482 4.807753 4.700703 31 C 5.597090 1.365809 4.075395 3.691068 3.682907 32 H 8.022087 6.959561 6.731508 4.735997 3.132041 33 H 6.825049 3.464028 4.817750 4.211073 2.141396 34 H 4.202164 4.795691 5.765993 0.975183 3.148348 35 H 2.855774 2.270711 6.238099 3.366146 4.146263 36 H 2.465133 7.208057 10.669493 6.087284 6.837019 37 H 4.452924 8.704215 11.436674 6.630517 7.276024 38 H 6.804135 10.781543 12.757100 8.026173 8.756560 39 H 7.145974 9.723137 9.834112 5.795659 7.359575 40 H 4.941514 7.344992 8.046687 3.621490 5.524842 41 H 6.616615 4.527158 2.594896 2.261664 3.733987 42 H 8.889255 4.520054 2.593330 6.000613 6.085431 43 H 7.344585 2.558531 4.520389 5.773906 5.432840 44 H 4.161887 2.311752 6.128575 3.369092 2.081802 45 H 3.523143 3.838519 6.769802 2.740149 2.043211 46 H 4.241847 4.673029 5.547660 2.586174 5.150452 47 H 3.504450 4.421809 6.632310 3.930697 5.970086 48 H 4.638298 3.520409 4.928466 3.329981 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407505 6.388595 0.000000 9 N 9.063677 11.129793 7.648874 0.000000 10 C 1.324943 1.364653 5.690090 9.805403 0.000000 11 C 2.218036 1.321874 5.637203 11.241722 2.093288 12 C 2.437765 3.611281 3.354312 9.995636 3.476989 13 C 3.305630 4.371156 2.976435 10.014217 4.269248 14 C 4.620604 5.881177 2.483869 10.070194 5.720335 15 C 5.734419 6.879150 3.188641 10.395390 6.743945 16 C 4.707788 6.420022 1.304174 8.912798 5.971350 17 C 6.006912 8.039351 2.312487 7.784777 7.330623 18 C 5.197960 7.332922 1.385092 6.880173 6.502062 19 C 8.131594 10.261334 6.502465 1.163422 8.962079 20 C 5.551573 7.795752 2.467551 5.407881 6.767776 21 C 6.475235 8.745716 3.743696 4.842451 7.654552 22 C 7.180658 9.442246 4.889064 3.517078 8.245097 23 C 7.081623 9.284337 5.102111 2.596151 8.037644 24 C 6.239993 8.388073 4.255152 3.521022 7.188815 25 C 5.421119 7.603361 2.870924 4.846649 6.511364 26 C 4.042232 4.308602 4.446134 11.366598 4.634008 27 C 4.400393 4.340157 5.229768 11.565127 4.713257 28 C 5.483675 4.902855 6.583360 12.890479 5.558106 29 C 6.181283 5.404129 7.244739 13.964939 6.257835 30 C 5.932491 5.374267 6.705889 13.810812 6.197695 31 C 4.931622 4.848932 5.367520 12.575620 5.437268 32 H 2.102944 2.154305 6.307223 9.482758 1.081130 33 H 3.245756 2.150436 6.132123 12.194998 3.153666 34 H 3.136753 4.873067 1.995284 8.164394 4.235078 35 H 5.116663 6.150713 3.325909 10.966086 6.165016 36 H 6.872520 8.934600 3.354215 7.738022 8.185320 37 H 6.866839 9.104045 4.086545 5.645288 8.080156 38 H 8.019830 10.268824 5.849387 3.494917 9.057383 39 H 6.481465 8.498499 4.892969 3.502666 7.295613 40 H 4.999743 7.061807 2.517781 5.661066 6.057808 41 H 4.178011 4.367643 4.992678 10.777823 4.484167 42 H 7.123055 6.118633 8.320395 14.970644 7.074938 43 H 6.728116 6.071734 7.453702 14.708387 6.978936 44 H 3.270906 3.998613 4.063831 10.921828 4.142444 45 H 2.510572 4.205017 2.734112 9.157710 3.752653 46 H 5.600028 6.861758 3.004956 9.668216 6.583639 47 H 6.637781 7.884466 3.487356 10.582467 7.714405 48 H 6.081836 6.880422 4.192765 11.353957 6.944483 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347273 1.560902 0.000000 14 C 4.789369 2.564190 1.573182 0.000000 15 C 5.858947 3.936652 2.566860 1.540614 0.000000 16 C 5.450386 2.972933 2.529653 1.507690 2.492851 17 C 7.220865 4.778696 4.830764 3.932082 4.708256 18 C 6.652715 4.362957 4.280182 3.685126 4.376883 19 C 10.284816 8.919029 8.930367 8.938667 9.294474 20 C 7.337539 5.325629 5.285013 4.945251 5.505829 21 C 8.346576 6.378775 6.538768 6.165816 6.802697 22 C 9.205937 7.449930 7.601238 7.362790 7.916994 23 C 9.175145 7.630365 7.629787 7.559561 7.963975 24 C 8.262761 6.772602 6.586340 6.604495 6.893132 25 C 7.300051 5.577818 5.331449 5.240885 5.582508 26 C 3.241056 2.519113 1.528205 2.548404 3.021093 27 C 3.595482 3.579878 2.542331 3.645706 3.699849 28 C 4.246426 4.715331 3.818013 4.796904 4.710265 29 C 4.585215 5.072367 4.360217 5.148670 5.158206 30 C 4.306420 4.386888 3.855358 4.438993 4.693972 31 C 3.643473 3.108950 2.564277 3.132880 3.653944 32 H 3.135951 4.463434 5.196655 6.621809 7.587621 33 H 1.080769 2.873333 3.536398 4.856427 5.871263 34 H 4.268402 2.627137 1.934517 2.542979 3.137535 35 H 4.934797 2.773249 2.174988 1.092669 2.162326 36 H 8.144379 5.735846 5.889620 4.969863 5.710499 37 H 8.618612 6.545759 6.838189 6.337058 7.084511 38 H 10.055568 8.316731 8.566745 8.297012 8.898153 39 H 8.484544 7.220501 6.920250 7.075915 7.230570 40 H 6.729507 5.082066 4.605577 4.609570 4.805459 41 H 3.862711 3.821754 2.738220 3.893446 3.849379 42 H 5.410335 6.117260 5.443422 6.201413 6.127873 43 H 4.977432 5.063130 4.699989 5.107096 5.406257 44 H 2.766648 1.091129 2.192066 2.835510 4.255812 45 H 3.325290 1.090246 2.185450 2.754721 4.194368 46 H 5.999401 4.215917 2.773697 2.168125 1.091679 47 H 6.828013 4.737524 3.522132 2.180270 1.093276 48 H 5.832546 4.259777 2.828259 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758816 6.635274 5.716770 0.000000 20 C 3.605478 2.543496 1.472415 4.244471 0.000000 21 C 4.739991 3.041686 2.509729 3.728042 1.405667 22 C 5.996026 4.422627 3.783614 2.459265 2.430314 23 C 6.343033 5.227369 4.284056 1.432732 2.811743 24 C 5.549455 4.957935 3.771887 2.460846 2.429818 25 C 4.162846 3.774349 2.491677 3.730491 1.405259 26 C 3.876211 6.263673 5.776286 10.311030 6.779810 27 C 4.903553 7.279301 6.601142 10.574748 7.415968 28 C 6.160157 8.572627 7.957316 11.920210 8.801656 29 C 6.600744 9.015210 8.588247 12.954902 9.583139 30 C 5.880928 8.223012 7.978070 12.750069 9.107336 31 C 4.529793 6.853296 6.614051 11.494412 7.765744 32 H 6.754220 7.927600 7.009407 8.735062 7.060674 33 H 5.728109 7.641385 7.205278 11.208751 8.040129 34 H 2.512998 4.260462 3.235790 7.105551 3.817638 35 H 2.123483 4.279263 4.344737 9.821034 5.712843 36 H 3.505887 1.079785 2.212417 6.628443 2.942832 37 H 4.851033 2.753403 2.735396 4.592862 2.164138 38 H 6.887003 5.087433 4.658454 2.677261 3.413850 39 H 6.187890 5.896859 4.641167 2.680514 3.412981 40 H 3.776499 4.041769 2.689429 4.604382 2.152912 41 H 4.935828 7.197930 6.344248 9.831013 6.973424 42 H 7.666967 10.083769 9.667139 13.976289 10.656426 43 H 6.514789 8.766257 8.664323 13.629486 9.868489 44 H 3.383650 5.123773 4.980973 9.829574 6.085385 45 H 2.562649 3.914049 3.504156 8.066864 4.427405 46 H 2.773462 4.833456 4.219203 8.604479 5.112965 47 H 2.706072 4.527665 4.430322 9.473047 5.615151 48 H 3.444870 5.739237 5.430044 10.269109 6.550527 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405496 0.000000 24 C 2.791986 2.428447 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056532 9.095795 9.049581 7.933933 6.724027 27 C 8.749934 9.656572 9.412096 8.184993 7.101155 28 C 10.136340 11.045065 10.780465 9.535012 8.474063 29 C 10.879601 11.888233 11.752362 10.563535 9.421170 30 C 10.338518 11.446462 11.473127 10.378522 9.147819 31 C 8.974767 10.105390 10.189667 9.143801 7.881694 32 H 7.855987 8.274813 7.956553 7.160747 6.681171 33 H 9.078646 10.023372 10.049134 9.118302 8.074651 34 H 5.150972 6.029261 5.858535 4.725097 3.545959 35 H 6.823445 8.092378 8.418697 7.550270 6.173363 36 H 2.939043 4.264735 5.292384 5.299052 4.298817 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150588 1.084555 2.158757 3.410030 3.878070 39 H 3.876541 3.410335 2.157938 1.084567 2.150665 40 H 3.398993 3.877041 3.402011 2.146149 1.083502 41 H 8.325483 9.117197 8.739819 7.459927 6.478225 42 H 11.958565 12.956561 12.793322 11.585420 10.464628 43 H 11.051246 12.211769 12.323798 11.277217 10.013845 44 H 7.057097 8.207281 8.512231 7.725225 6.493840 45 H 5.382534 6.473507 6.758712 6.023393 4.835885 46 H 6.474205 7.459736 7.337201 6.171946 4.941975 47 H 6.820097 7.975184 8.127807 7.152629 5.839741 48 H 7.862405 8.963500 8.961278 7.839307 6.557022 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389584 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608527 5.552693 6.370219 7.159437 7.203398 33 H 3.046371 3.482214 3.864019 3.894179 3.497779 34 H 3.210471 3.628374 5.017538 5.901056 5.656545 35 H 2.760783 4.045449 5.002271 5.054809 4.096376 36 H 7.316613 8.353890 9.641770 10.052965 9.215735 37 H 8.362584 9.194755 10.564950 11.193136 10.528474 38 H 10.075350 10.680460 12.069465 12.882075 12.394455 39 H 8.152809 8.219693 9.519487 10.642625 10.599179 40 H 5.901708 6.164511 7.518509 8.516788 8.335209 41 H 2.150438 1.081448 2.148979 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735113 3.975684 4.905543 4.957448 4.026894 45 H 3.466034 4.490315 5.710144 6.129018 5.425073 46 H 3.341351 3.693093 4.797934 5.510387 5.281688 47 H 4.030026 4.760409 5.691281 6.022918 5.463814 48 H 2.684624 3.214286 3.975766 4.304626 3.919468 31 32 33 34 35 31 C 0.000000 32 H 6.478361 0.000000 33 H 3.043897 4.167445 0.000000 34 H 4.450261 4.861952 4.851618 0.000000 35 H 2.821430 7.141199 4.800961 3.538619 0.000000 36 H 7.849384 8.732321 8.573178 5.297248 5.226279 37 H 9.144977 8.351096 9.286510 5.692268 6.842753 38 H 11.039560 9.045864 10.877634 7.055894 8.965063 39 H 9.438870 7.172338 9.364323 4.994300 8.083593 40 H 7.124829 6.295277 7.463733 2.746013 5.624409 41 H 3.373394 5.179407 4.030210 3.191449 4.534349 42 H 3.394537 7.931511 4.656365 6.953835 6.063529 43 H 2.135924 8.004479 4.045218 6.574025 4.562384 44 H 2.793726 5.177805 2.739592 3.623331 2.602757 45 H 4.102854 4.600614 3.820591 2.524056 3.065589 46 H 4.280471 7.318534 6.165946 2.697500 3.063262 47 H 4.465694 8.553281 6.812672 3.957093 2.528874 48 H 3.114183 7.831494 5.680814 3.791719 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317134 0.000000 38 H 4.726815 2.461832 0.000000 39 H 6.313655 4.961178 4.304435 0.000000 40 H 4.768529 4.301877 4.961564 2.477191 0.000000 41 H 8.273628 8.881358 10.163113 7.390565 5.495513 42 H 11.117508 12.276679 13.954815 11.624523 9.541402 43 H 9.708791 11.156310 13.127263 11.552077 9.245113 44 H 6.014414 7.080911 9.019215 8.232730 6.046735 45 H 4.819572 5.503851 7.300440 6.585270 4.514202 46 H 5.847158 6.912972 8.486589 6.394267 4.059108 47 H 5.423655 7.010769 8.907457 7.566581 5.176794 48 H 6.739566 8.146676 9.955342 8.099998 5.714613 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535914 0.000000 44 H 4.464173 5.954516 4.501021 0.000000 45 H 4.570537 7.184635 6.069118 1.775148 0.000000 46 H 3.531455 6.473049 6.116026 4.770346 4.395222 47 H 4.927672 6.944875 6.045172 4.950740 4.850771 48 H 3.565332 5.207895 4.621228 4.449632 4.754613 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319812 0.0727030 0.0650475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2301986911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1715595131 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000001 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 2 cycles NFock= 2 Conv=0.39D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000056 -0.000000558 -0.000000458 2 9 -0.000000026 -0.000000329 -0.000000268 3 9 0.000000560 0.000000408 0.000000265 4 8 0.000000127 0.000000173 0.000000031 5 7 -0.000000369 0.000000216 0.000000069 6 7 -0.000000320 0.000000312 0.000000327 7 7 -0.000000485 0.000000425 0.000000230 8 7 -0.000000002 -0.000000032 -0.000000421 9 7 -0.000000256 0.000000469 0.000000304 10 6 -0.000000588 0.000000306 0.000000512 11 6 -0.000000387 0.000000176 0.000000325 12 6 -0.000000251 -0.000000098 -0.000000068 13 6 -0.000000000 -0.000000087 -0.000000036 14 6 0.000000128 -0.000000277 -0.000000132 15 6 0.000000460 -0.000000253 -0.000000255 16 6 0.000000040 -0.000000288 -0.000000263 17 6 -0.000000301 -0.000000389 -0.000000334 18 6 -0.000000078 -0.000000237 -0.000000111 19 6 -0.000000185 0.000000303 0.000000286 20 6 -0.000000063 -0.000000100 -0.000000079 21 6 -0.000000224 -0.000000186 0.000000068 22 6 -0.000000146 -0.000000070 -0.000000004 23 6 -0.000000159 0.000000194 0.000000124 24 6 0.000000011 0.000000217 0.000000336 25 6 0.000000193 0.000000043 0.000000087 26 6 0.000000284 0.000000025 -0.000000133 27 6 0.000000245 0.000000214 0.000000166 28 6 0.000000400 0.000000198 0.000000200 29 6 0.000000394 0.000000075 0.000000017 30 6 0.000000209 -0.000000107 -0.000000087 31 6 0.000000162 -0.000000182 -0.000000054 32 1 -0.000000536 0.000000567 0.000000520 33 1 -0.000000379 0.000000142 0.000000142 34 1 0.000000110 0.000000096 0.000000111 35 1 0.000000155 -0.000000374 -0.000000302 36 1 -0.000000239 -0.000000554 -0.000000341 37 1 -0.000000430 -0.000000273 -0.000000203 38 1 -0.000000420 -0.000000060 -0.000000036 39 1 0.000000094 0.000000407 0.000000310 40 1 0.000000156 0.000000160 0.000000060 41 1 0.000000354 0.000000316 0.000000203 42 1 0.000000443 0.000000135 0.000000018 43 1 0.000000148 -0.000000199 -0.000000212 44 1 -0.000000286 -0.000000164 -0.000000146 45 1 -0.000000314 -0.000000123 -0.000000055 46 1 0.000000549 -0.000000084 -0.000000137 47 1 0.000000586 -0.000000338 -0.000000363 48 1 0.000000580 -0.000000215 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000588 RMS 0.000000278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000038 Search for a local minimum. Step number 43 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 26 27 28 29 30 31 33 36 40 41 43 Trust test= 0.00D+00 RLast= 1.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= 0 0 0 Eigenvalues --- 0.00083 0.00204 0.00227 0.00312 0.00628 Eigenvalues --- 0.00692 0.00915 0.00986 0.01496 0.01558 Eigenvalues --- 0.01736 0.01826 0.01980 0.02020 0.02057 Eigenvalues --- 0.02084 0.02111 0.02129 0.02138 0.02149 Eigenvalues --- 0.02159 0.02174 0.02177 0.02190 0.02213 Eigenvalues --- 0.02219 0.02228 0.02302 0.02330 0.02425 Eigenvalues --- 0.02491 0.02826 0.03371 0.03761 0.04613 Eigenvalues --- 0.04873 0.04946 0.05189 0.05401 0.05548 Eigenvalues --- 0.05609 0.05831 0.06229 0.06498 0.07329 Eigenvalues --- 0.07729 0.08104 0.08427 0.09703 0.12325 Eigenvalues --- 0.13037 0.14803 0.15528 0.15835 0.15860 Eigenvalues --- 0.15970 0.15989 0.16009 0.16027 0.16041 Eigenvalues --- 0.16075 0.16144 0.16250 0.16803 0.17523 Eigenvalues --- 0.18822 0.19304 0.19567 0.21023 0.21992 Eigenvalues --- 0.22128 0.22950 0.23089 0.23340 0.23602 Eigenvalues --- 0.24099 0.24177 0.24298 0.24664 0.25041 Eigenvalues --- 0.25128 0.25274 0.25727 0.25840 0.26728 Eigenvalues --- 0.27489 0.28115 0.28365 0.30031 0.30420 Eigenvalues --- 0.31141 0.32424 0.32867 0.33955 0.34310 Eigenvalues --- 0.34426 0.34480 0.35009 0.35143 0.35282 Eigenvalues --- 0.35408 0.35456 0.35567 0.35652 0.35736 Eigenvalues --- 0.35870 0.36424 0.36566 0.37033 0.38216 Eigenvalues --- 0.38456 0.39299 0.39557 0.41538 0.42267 Eigenvalues --- 0.43033 0.44292 0.44866 0.45018 0.45405 Eigenvalues --- 0.46322 0.46417 0.47147 0.47335 0.47644 Eigenvalues --- 0.47962 0.48889 0.50420 0.51291 0.52569 Eigenvalues --- 0.54305 0.55316 0.58174 0.60519 0.62737 Eigenvalues --- 0.70962 0.80997 1.28318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-7.60286495D-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= 8.29314677D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 -0.00000 0.00000 -0.00000 -0.00000 3.31650 R2 3.26913 0.00000 0.00000 0.00000 0.00000 3.26913 R3 2.58100 0.00000 0.00000 -0.00000 -0.00000 2.58100 R4 2.54679 0.00000 0.00000 0.00000 0.00000 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00000 0.00000 0.00000 0.00000 1.84283 R7 2.57170 0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55923 -0.00000 0.00000 -0.00000 -0.00000 2.55923 R9 2.73528 0.00000 0.00000 -0.00000 -0.00000 2.73528 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.46453 -0.00000 0.00000 0.00000 0.00000 2.46453 R14 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R18 2.94968 0.00000 0.00000 0.00000 0.00000 2.94968 R19 2.06194 0.00000 0.00000 0.00000 0.00000 2.06194 R20 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R21 2.97288 0.00000 0.00000 0.00000 0.00000 2.97288 R22 2.88789 0.00000 0.00000 0.00000 0.00000 2.88789 R23 2.91134 0.00000 0.00000 -0.00000 -0.00000 2.91134 R24 2.84912 -0.00000 0.00000 -0.00000 -0.00000 2.84912 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78246 0.00000 0.00000 0.00000 0.00000 2.78246 R32 2.70747 -0.00000 0.00000 -0.00000 -0.00000 2.70747 R33 2.65633 0.00000 0.00000 0.00000 0.00000 2.65633 R34 2.65555 0.00000 0.00000 0.00000 0.00000 2.65555 R35 2.62256 -0.00000 0.00000 -0.00000 -0.00000 2.62256 R36 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R37 2.65600 -0.00000 0.00000 -0.00000 -0.00000 2.65600 R38 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R39 2.65394 -0.00000 0.00000 -0.00000 -0.00000 2.65394 R40 2.62461 -0.00000 0.00000 -0.00000 -0.00000 2.62461 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 R43 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R44 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R45 2.62593 -0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62609 R48 2.63539 0.00000 0.00000 0.00000 0.00000 2.63539 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62202 0.00000 0.00000 -0.00000 -0.00000 2.62202 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00000 0.00000 1.55631 A2 1.86805 0.00000 0.00000 0.00000 0.00000 1.86805 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10197 0.00000 0.00000 0.00000 0.00000 2.10197 A5 2.26482 -0.00000 0.00000 -0.00000 -0.00000 2.26482 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78651 -0.00000 0.00000 -0.00000 -0.00000 1.78651 A8 1.96732 0.00000 0.00000 -0.00000 -0.00000 1.96732 A9 2.01421 0.00000 0.00000 -0.00000 -0.00000 2.01421 A10 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A11 2.14790 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A14 2.21194 -0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95501 0.00000 0.00000 0.00000 0.00000 1.95501 A16 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90907 A17 1.85699 -0.00000 0.00000 -0.00000 -0.00000 1.85699 A18 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A19 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A20 1.90124 0.00000 0.00000 0.00000 0.00000 1.90124 A21 1.91836 0.00000 0.00000 -0.00000 -0.00000 1.91836 A22 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A23 1.86778 -0.00000 0.00000 -0.00000 -0.00000 1.86778 A24 1.91640 -0.00000 0.00000 -0.00000 -0.00000 1.91640 A25 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A26 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A27 1.93803 0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A29 1.88476 -0.00000 0.00000 -0.00000 -0.00000 1.88476 A30 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A31 1.90622 0.00000 0.00000 0.00000 0.00000 1.90622 A32 1.89261 0.00000 0.00000 0.00000 0.00000 1.89262 A33 1.91514 -0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93021 -0.00000 0.00000 -0.00000 -0.00000 1.93021 A35 1.92716 0.00000 0.00000 -0.00000 -0.00000 1.92716 A36 1.90211 0.00000 0.00000 0.00000 0.00000 1.90211 A37 1.89434 -0.00000 0.00000 -0.00000 -0.00000 1.89434 A38 1.89425 0.00000 0.00000 0.00000 0.00000 1.89425 A39 1.98098 -0.00000 0.00000 0.00000 0.00000 1.98098 A40 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A41 2.16315 -0.00000 0.00000 -0.00000 -0.00000 2.16314 A42 1.93167 -0.00000 0.00000 -0.00000 -0.00000 1.93167 A43 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24122 0.00000 0.00000 -0.00000 -0.00000 2.24122 A45 1.98841 -0.00000 0.00000 -0.00000 -0.00000 1.98841 A46 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A47 2.21080 0.00000 0.00000 0.00000 0.00000 2.21080 A48 2.11830 0.00000 0.00000 0.00000 0.00000 2.11830 A49 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A50 2.07144 -0.00000 0.00000 -0.00000 -0.00000 2.07144 A51 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A52 2.09641 -0.00000 0.00000 -0.00000 -0.00000 2.09641 A53 2.07621 0.00000 0.00000 0.00000 0.00000 2.07621 A54 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A55 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A56 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A57 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A58 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A59 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A60 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A61 2.08867 -0.00000 0.00000 0.00000 0.00000 2.08867 A62 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A64 2.08068 -0.00000 0.00000 -0.00000 -0.00000 2.08068 A65 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13486 -0.00000 0.00000 -0.00000 -0.00000 2.13486 A68 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 A69 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A70 2.09006 -0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 -0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13692 0.00000 0.00000 -0.00000 -0.00000 2.13692 A75 2.06377 -0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 0.00000 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D120 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D121 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D122 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00150 D123 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.833687D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012839 7.924372 6.660129 2 9 0 -2.047339 10.794590 2.836736 3 9 0 2.376568 9.523805 -0.064615 4 8 0 1.081049 8.395016 4.428877 5 7 0 1.118291 11.148972 5.103252 6 7 0 2.119161 10.854315 5.977001 7 7 0 2.779815 12.463105 4.512587 8 7 0 -0.512588 7.355226 6.483317 9 7 0 3.788960 4.319983 12.032124 10 6 0 3.084709 11.670561 5.580853 11 6 0 1.538773 12.101056 4.236750 12 6 0 -0.117569 10.395738 5.122926 13 6 0 -0.068494 9.165839 4.163053 14 6 0 -1.364869 8.293867 4.347393 15 6 0 -1.341901 7.065306 3.418092 16 6 0 -1.496075 7.845194 5.780783 17 6 0 -2.218989 7.247926 8.040326 18 6 0 -0.892246 7.016374 7.771541 19 6 0 2.999875 4.781349 11.312376 20 6 0 0.106377 6.451579 8.694452 21 6 0 -0.134391 6.378058 10.077393 22 6 0 0.807487 5.830397 10.936996 23 6 0 2.025033 5.346960 10.427793 24 6 0 2.280082 5.425255 9.048962 25 6 0 1.329623 5.971709 8.196311 26 6 0 0.045855 9.656481 2.720277 27 6 0 1.172546 9.349261 1.951804 28 6 0 1.280206 9.835472 0.654518 29 6 0 0.300908 10.631977 0.073374 30 6 0 -0.828012 10.946906 0.829179 31 6 0 -0.932499 10.457541 2.123319 32 1 0 4.041260 11.700783 6.083782 33 1 0 0.914567 12.485589 3.442671 34 1 0 0.968410 8.011564 5.318403 35 1 0 -2.228173 8.916161 4.099641 36 1 0 -2.765651 7.040922 8.948206 37 1 0 -1.057996 6.769555 10.490732 38 1 0 0.614167 5.780904 12.003034 39 1 0 3.220596 5.055682 8.655088 40 1 0 1.525102 6.026211 7.131982 41 1 0 1.961843 8.743133 2.375065 42 1 0 0.426985 10.992430 -0.940759 43 1 0 -1.626486 11.563831 0.433148 44 1 0 -0.946150 11.052345 4.852957 45 1 0 -0.255045 10.056692 6.149953 46 1 0 -0.444968 6.473760 3.611351 47 1 0 -2.223079 6.440150 3.585301 48 1 0 -1.332248 7.379112 2.371523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877364 0.000000 3 F 8.765048 5.440927 0.000000 4 O 4.686140 4.252021 4.810821 0.000000 5 N 5.467005 3.909462 5.561590 2.835568 0.000000 6 N 5.948836 5.217716 6.191739 3.085857 1.360883 7 N 7.665955 5.375299 5.454619 4.409326 2.199203 8 N 2.570300 5.242352 7.478327 2.800280 4.353947 9 N 9.386928 12.670363 13.244082 9.041463 10.088450 10 C 7.237324 5.885187 6.081228 4.008852 2.089727 11 C 6.635859 4.065353 5.083883 3.739138 1.354287 12 C 4.105269 3.018238 5.821647 2.433368 1.447445 13 C 4.055341 2.885789 4.896902 1.409355 2.495045 14 C 2.863752 3.000245 5.914129 2.449364 3.858630 15 C 3.747109 3.839685 5.656897 2.942873 5.056544 16 C 1.755019 4.203600 7.209978 2.961676 4.267190 17 C 1.729948 6.299655 9.591082 5.024803 5.914559 18 C 2.560588 6.321508 8.853118 4.119218 5.314169 19 C 8.226465 11.552919 12.341610 8.007687 9.090666 20 C 4.004634 7.603491 9.555815 4.787699 5.998849 21 C 4.728027 8.694380 10.911506 6.119734 7.005206 22 C 6.105015 9.920053 11.710624 7.000552 7.900405 23 C 6.798418 10.192401 11.298683 6.794759 7.926932 24 C 6.321956 9.281600 9.993233 5.621597 7.048356 25 C 5.002971 7.961727 9.052976 4.486398 6.034544 26 C 5.279985 2.385439 3.633930 2.362675 3.009355 27 C 6.458798 3.638645 2.355012 2.656096 3.629535 28 C 7.625608 4.093231 1.347701 4.044794 4.641415 29 C 7.854768 3.629997 2.357000 4.958126 5.122018 30 C 6.921644 2.353772 3.618482 4.807752 4.700705 31 C 5.597089 1.365809 4.075395 3.691068 3.682909 32 H 8.022080 6.959565 6.731510 4.735996 3.132041 33 H 6.825046 3.464033 4.817745 4.211070 2.141396 34 H 4.202162 4.795691 5.765993 0.975183 3.148347 35 H 2.855774 2.270710 6.238101 3.366146 4.146263 36 H 2.465134 7.208056 10.669493 6.087283 6.837014 37 H 4.452924 8.704215 11.436672 6.630515 7.276019 38 H 6.804135 10.781544 12.757097 8.026171 8.756557 39 H 7.145974 9.723139 9.834111 5.795660 7.359579 40 H 4.941514 7.344993 8.046687 3.621491 5.524846 41 H 6.616615 4.527158 2.594896 2.261664 3.733985 42 H 8.889256 4.520054 2.593330 6.000613 6.085432 43 H 7.344585 2.558531 4.520389 5.773906 5.432843 44 H 4.161886 2.311753 6.128572 3.369092 2.081802 45 H 3.523137 3.838518 6.769802 2.740150 2.043211 46 H 4.241848 4.673028 5.547663 2.586174 5.150451 47 H 3.504454 4.421808 6.632312 3.930697 5.970086 48 H 4.638300 3.520408 4.928468 3.329980 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407503 6.388593 0.000000 9 N 9.063677 11.129790 7.648873 0.000000 10 C 1.324943 1.364653 5.690088 9.805400 0.000000 11 C 2.218036 1.321874 5.637202 11.241721 2.093288 12 C 2.437765 3.611281 3.354314 9.995638 3.476989 13 C 3.305630 4.371156 2.976435 10.014217 4.269248 14 C 4.620604 5.881176 2.483868 10.070193 5.720334 15 C 5.734418 6.879150 3.188639 10.395387 6.743944 16 C 4.707785 6.420020 1.304174 8.912798 5.971347 17 C 6.006905 8.039346 2.312487 7.784777 7.330616 18 C 5.197956 7.332918 1.385093 6.880173 6.502057 19 C 8.131593 10.261332 6.502465 1.163422 8.962076 20 C 5.551569 7.795749 2.467551 5.407881 6.767771 21 C 6.475229 8.745710 3.743697 4.842451 7.654545 22 C 7.180654 9.442241 4.889064 3.517078 8.245091 23 C 7.081621 9.284334 5.102111 2.596151 8.037641 24 C 6.239994 8.388072 4.255153 3.521022 7.188814 25 C 5.421120 7.603360 2.870924 4.846648 6.511364 26 C 4.042234 4.308602 4.446134 11.366598 4.634010 27 C 4.400395 4.340155 5.229767 11.565125 4.713257 28 C 5.483676 4.902854 6.583360 12.890476 5.558107 29 C 6.181285 5.404131 7.244739 13.964937 6.257837 30 C 5.932493 5.374270 6.705889 13.810812 6.197699 31 C 4.931625 4.848935 5.367520 12.575620 5.437271 32 H 2.102944 2.154305 6.307220 9.482754 1.081130 33 H 3.245756 2.150436 6.132123 12.194997 3.153666 34 H 3.136752 4.873063 1.995284 8.164393 4.235075 35 H 5.116662 6.150714 3.325909 10.966086 6.165016 36 H 6.872512 8.934594 3.354215 7.738022 8.185312 37 H 6.866830 9.104038 4.086545 5.645287 8.080147 38 H 8.019824 10.268818 5.849387 3.494917 9.057375 39 H 6.481470 8.498500 4.892969 3.502665 7.295616 40 H 4.999748 7.061808 2.517782 5.661065 6.057810 41 H 4.178011 4.367639 4.992678 10.777820 4.484165 42 H 7.123057 6.118634 8.320395 14.970642 7.074941 43 H 6.728119 6.071738 7.453703 14.708387 6.978941 44 H 3.270906 3.998613 4.063834 10.921832 4.142444 45 H 2.510572 4.205017 2.734114 9.157715 3.752653 46 H 5.600028 6.861756 3.004953 9.668212 6.583638 47 H 6.637780 7.884465 3.487354 10.582463 7.714404 48 H 6.081836 6.880422 4.192764 11.353953 6.944483 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347273 1.560902 0.000000 14 C 4.789370 2.564190 1.573183 0.000000 15 C 5.858947 3.936652 2.566861 1.540614 0.000000 16 C 5.450385 2.972933 2.529652 1.507690 2.492851 17 C 7.220861 4.778694 4.830763 3.932082 4.708257 18 C 6.652713 4.362957 4.280181 3.685125 4.376882 19 C 10.284814 8.919031 8.930367 8.938667 9.294471 20 C 7.337537 5.325630 5.285013 4.945251 5.505828 21 C 8.346573 6.378776 6.538767 6.165816 6.802696 22 C 9.205934 7.449931 7.601238 7.362790 7.916993 23 C 9.175144 7.630368 7.629787 7.559560 7.963972 24 C 8.262762 6.772606 6.586341 6.604495 6.893128 25 C 7.300051 5.577821 5.331450 5.240884 5.582505 26 C 3.241055 2.519113 1.528205 2.548405 3.021093 27 C 3.595479 3.579877 2.542331 3.645707 3.699851 28 C 4.246424 4.715331 3.818013 4.796905 4.710266 29 C 4.585216 5.072367 4.360217 5.148671 5.158208 30 C 4.306423 4.386888 3.855358 4.438994 4.693972 31 C 3.643476 3.108951 2.564277 3.132880 3.653944 32 H 3.135951 4.463434 5.196655 6.621809 7.587620 33 H 1.080769 2.873333 3.536397 4.856427 5.871263 34 H 4.268399 2.627137 1.934517 2.542980 3.137534 35 H 4.934798 2.773249 2.174988 1.092669 2.162326 36 H 8.144374 5.735844 5.889619 4.969863 5.710501 37 H 8.618607 6.545758 6.838187 6.337058 7.084511 38 H 10.055564 8.316731 8.566744 8.297011 8.898152 39 H 8.484546 7.220506 6.920251 7.075914 7.230566 40 H 6.729509 5.082071 4.605578 4.609569 4.805455 41 H 3.862707 3.821753 2.738220 3.893447 3.849381 42 H 5.410336 6.117259 5.443422 6.201414 6.127875 43 H 4.977435 5.063130 4.699989 5.107096 5.406257 44 H 2.766649 1.091129 2.192066 2.835511 4.255812 45 H 3.325290 1.090246 2.185450 2.754720 4.194367 46 H 5.999400 4.215917 2.773697 2.168125 1.091679 47 H 6.828013 4.737524 3.522132 2.180270 1.093276 48 H 5.832546 4.259777 2.828259 2.177591 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758816 6.635274 5.716770 0.000000 20 C 3.605479 2.543497 1.472415 4.244470 0.000000 21 C 4.739992 3.041687 2.509730 3.728041 1.405667 22 C 5.996026 4.422628 3.783614 2.459264 2.430314 23 C 6.343033 5.227369 4.284056 1.432732 2.811742 24 C 5.549456 4.957935 3.771887 2.460846 2.429818 25 C 4.162846 3.774349 2.491678 3.730491 1.405259 26 C 3.876211 6.263672 5.776285 10.311029 6.779810 27 C 4.903554 7.279301 6.601141 10.574746 7.415968 28 C 6.160157 8.572627 7.957316 11.920208 8.801655 29 C 6.600745 9.015210 8.588247 12.954900 9.583139 30 C 5.880928 8.223012 7.978070 12.750068 9.107336 31 C 4.529793 6.853296 6.614051 11.494412 7.765744 32 H 6.754217 7.927593 7.009401 8.735058 7.060669 33 H 5.728109 7.641383 7.205277 11.208750 8.040128 34 H 2.512998 4.260460 3.235789 7.105551 3.817638 35 H 2.123483 4.279264 4.344738 9.821034 5.712843 36 H 3.505887 1.079785 2.212417 6.628443 2.942832 37 H 4.851033 2.753403 2.735396 4.592862 2.164138 38 H 6.887003 5.087433 4.658454 2.677260 3.413850 39 H 6.187890 5.896859 4.641167 2.680514 3.412981 40 H 3.776499 4.041769 2.689429 4.604382 2.152912 41 H 4.935829 7.197930 6.344247 9.831011 6.973423 42 H 7.666968 10.083769 9.667139 13.976288 10.656426 43 H 6.514789 8.766257 8.664323 13.629486 9.868489 44 H 3.383652 5.123773 4.980975 9.829578 6.085388 45 H 2.562648 3.914046 3.504156 8.066868 4.427407 46 H 2.773462 4.833457 4.219202 8.604475 5.112962 47 H 2.706072 4.527667 4.430322 9.473043 5.615150 48 H 3.444870 5.739238 5.430044 10.269105 6.550526 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056532 9.095794 9.049581 7.933933 6.724028 27 C 8.749933 9.656570 9.412095 8.184993 7.101154 28 C 10.136339 11.045064 10.780464 9.535012 8.474062 29 C 10.879600 11.888232 11.752361 10.563534 9.421170 30 C 10.338518 11.446462 11.473127 10.378522 9.147820 31 C 8.974767 10.105390 10.189667 9.143802 7.881695 32 H 7.855978 8.274805 7.956548 7.160746 6.681170 33 H 9.078645 10.023370 10.049133 9.118303 8.074651 34 H 5.150970 6.029259 5.858534 4.725097 3.545960 35 H 6.823445 8.092379 8.418697 7.550270 6.173364 36 H 2.939044 4.264735 5.292384 5.299053 4.298818 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150587 1.084555 2.158757 3.410030 3.878070 39 H 3.876540 3.410334 2.157938 1.084567 2.150665 40 H 3.398994 3.877041 3.402011 2.146149 1.083502 41 H 8.325481 9.117194 8.739817 7.459926 6.478224 42 H 11.958564 12.956559 12.793321 11.585419 10.464628 43 H 11.051246 12.211769 12.323798 11.277218 10.013846 44 H 7.057099 8.207284 8.512235 7.725230 6.493845 45 H 5.382535 6.473509 6.758716 6.023399 4.835890 46 H 6.474203 7.459734 7.337197 6.171942 4.941971 47 H 6.820097 7.975183 8.127804 7.152626 5.839738 48 H 7.862404 8.963499 8.961276 7.839303 6.557019 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389584 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608529 5.552694 6.370221 7.159440 7.203402 33 H 3.046369 3.482210 3.864015 3.894177 3.497781 34 H 3.210471 3.628374 5.017537 5.901055 5.656545 35 H 2.760783 4.045450 5.002272 5.054809 4.096376 36 H 7.316613 8.353889 9.641770 10.052965 9.215735 37 H 8.362583 9.194753 10.564948 11.193135 10.528474 38 H 10.075349 10.680458 12.069463 12.882074 12.394454 39 H 8.152810 8.219693 9.519486 10.642624 10.599179 40 H 5.901709 6.164512 7.518509 8.516788 8.335209 41 H 2.150438 1.081448 2.148979 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735111 3.975682 4.905541 4.957446 4.026893 45 H 3.466034 4.490315 5.710144 6.129017 5.425073 46 H 3.341352 3.693095 4.797936 5.510388 5.281689 47 H 4.030026 4.760410 5.691283 6.022919 5.463815 48 H 2.684624 3.214288 3.975768 4.304628 3.919469 31 32 33 34 35 31 C 0.000000 32 H 6.478364 0.000000 33 H 3.043899 4.167445 0.000000 34 H 4.450261 4.861949 4.851616 0.000000 35 H 2.821431 7.141199 4.800963 3.538619 0.000000 36 H 7.849383 8.732312 8.573175 5.297247 5.226279 37 H 9.144976 8.351085 9.286507 5.692265 6.842754 38 H 11.039560 9.045854 10.877631 7.055892 8.965063 39 H 9.438871 7.172340 9.364325 4.994301 8.083593 40 H 7.124830 6.295279 7.463735 2.746015 5.624409 41 H 3.373394 5.179406 4.030204 3.191448 4.534350 42 H 3.394537 7.931515 4.656363 6.953835 6.063529 43 H 2.135924 8.004484 4.045221 6.574025 4.562385 44 H 2.793725 5.177805 2.739592 3.623332 2.602758 45 H 4.102854 4.600614 3.820591 2.524058 3.065587 46 H 4.280471 7.318532 6.165945 2.697499 3.063262 47 H 4.465693 8.553280 6.812672 3.957093 2.528874 48 H 3.114182 7.831494 5.680814 3.791718 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317134 0.000000 38 H 4.726816 2.461832 0.000000 39 H 6.313655 4.961178 4.304434 0.000000 40 H 4.768529 4.301878 4.961564 2.477192 0.000000 41 H 8.273627 8.881356 10.163110 7.390564 5.495514 42 H 11.117508 12.276678 13.954814 11.624523 9.541402 43 H 9.708791 11.156310 13.127263 11.552078 9.245114 44 H 6.014414 7.080912 9.019218 8.232736 6.046740 45 H 4.819567 5.503849 7.300441 6.585277 4.514209 46 H 5.847159 6.912971 8.486587 6.394262 4.059103 47 H 5.423658 7.010770 8.907457 7.566576 5.176789 48 H 6.739568 8.146675 9.955340 8.099994 5.714609 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464172 5.954514 4.501020 0.000000 45 H 4.570537 7.184635 6.069117 1.775148 0.000000 46 H 3.531458 6.473051 6.116027 4.770347 4.395221 47 H 4.927674 6.944877 6.045172 4.950741 4.850770 48 H 3.565334 5.207896 4.621228 4.449632 4.754612 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319812 0.0727030 0.0650475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2303038223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1716646420 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000127 -0.000000562 -0.000000342 2 9 -0.000000119 -0.000000281 -0.000000203 3 9 0.000000502 0.000000420 0.000000302 4 8 0.000000116 0.000000140 0.000000028 5 7 -0.000000581 0.000000095 0.000000072 6 7 -0.000000218 0.000000290 0.000000371 7 7 -0.000000388 0.000000337 0.000000458 8 7 0.000000007 -0.000000122 -0.000000069 9 7 -0.000000140 0.000000388 0.000000425 10 6 -0.000000504 0.000000460 0.000000353 11 6 -0.000000325 0.000000277 0.000000233 12 6 -0.000000296 -0.000000157 -0.000000029 13 6 0.000000040 -0.000000009 -0.000000030 14 6 0.000000260 -0.000000257 -0.000000254 15 6 0.000000490 -0.000000221 -0.000000257 16 6 0.000000214 -0.000000327 -0.000000218 17 6 0.000000002 -0.000000487 -0.000000296 18 6 -0.000000253 -0.000000186 -0.000000208 19 6 -0.000000261 0.000000367 0.000000187 20 6 -0.000000129 -0.000000075 -0.000000077 21 6 -0.000000242 -0.000000154 -0.000000086 22 6 -0.000000276 -0.000000013 0.000000003 23 6 -0.000000144 0.000000171 0.000000224 24 6 0.000000018 0.000000235 0.000000216 25 6 0.000000021 0.000000118 0.000000082 26 6 0.000000227 -0.000000033 -0.000000004 27 6 0.000000309 0.000000218 0.000000055 28 6 0.000000339 0.000000266 0.000000125 29 6 0.000000443 0.000000037 0.000000054 30 6 0.000000297 -0.000000104 -0.000000195 31 6 0.000000209 -0.000000173 -0.000000144 32 1 -0.000000640 0.000000549 0.000000487 33 1 -0.000000405 0.000000139 0.000000101 34 1 0.000000086 0.000000076 0.000000121 35 1 0.000000088 -0.000000333 -0.000000321 36 1 -0.000000172 -0.000000509 -0.000000509 37 1 -0.000000342 -0.000000312 -0.000000216 38 1 -0.000000406 -0.000000063 -0.000000045 39 1 0.000000136 0.000000387 0.000000302 40 1 0.000000174 0.000000150 0.000000108 41 1 0.000000365 0.000000288 0.000000218 42 1 0.000000420 0.000000110 0.000000087 43 1 0.000000148 -0.000000200 -0.000000206 44 1 -0.000000299 -0.000000172 -0.000000125 45 1 -0.000000319 -0.000000090 -0.000000045 46 1 0.000000566 -0.000000092 -0.000000121 47 1 0.000000534 -0.000000379 -0.000000354 48 1 0.000000572 -0.000000201 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000640 RMS 0.000000277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000032 Search for a local minimum. Step number 44 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 24 26 27 28 29 30 36 40 41 44 Trust test= 0.00D+00 RLast= 1.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 0 0 0 Eigenvalues --- 0.00043 0.00202 0.00235 0.00323 0.00422 Eigenvalues --- 0.00702 0.00780 0.00911 0.01415 0.01568 Eigenvalues --- 0.01745 0.01813 0.01971 0.02033 0.02043 Eigenvalues --- 0.02068 0.02086 0.02116 0.02125 0.02136 Eigenvalues --- 0.02151 0.02165 0.02167 0.02187 0.02193 Eigenvalues --- 0.02218 0.02224 0.02238 0.02264 0.02410 Eigenvalues --- 0.02452 0.02908 0.03321 0.04280 0.04650 Eigenvalues --- 0.04887 0.05001 0.05096 0.05277 0.05522 Eigenvalues --- 0.05600 0.05712 0.06175 0.06804 0.07172 Eigenvalues --- 0.07691 0.07875 0.08213 0.09801 0.12992 Eigenvalues --- 0.14169 0.14370 0.15115 0.15613 0.15771 Eigenvalues --- 0.15966 0.15983 0.16000 0.16012 0.16038 Eigenvalues --- 0.16057 0.16112 0.16211 0.17233 0.17516 Eigenvalues --- 0.18345 0.18986 0.19726 0.20916 0.21944 Eigenvalues --- 0.22182 0.22520 0.22554 0.23216 0.23582 Eigenvalues --- 0.23703 0.24107 0.24244 0.24369 0.25031 Eigenvalues --- 0.25071 0.25251 0.25693 0.25833 0.26493 Eigenvalues --- 0.27479 0.28041 0.28461 0.28794 0.29596 Eigenvalues --- 0.31343 0.32152 0.32941 0.33477 0.33966 Eigenvalues --- 0.34307 0.34463 0.34567 0.34993 0.35201 Eigenvalues --- 0.35357 0.35400 0.35524 0.35538 0.35722 Eigenvalues --- 0.35831 0.36033 0.36351 0.36906 0.37779 Eigenvalues --- 0.38430 0.38870 0.39897 0.41955 0.42242 Eigenvalues --- 0.43092 0.43930 0.44981 0.45080 0.45614 Eigenvalues --- 0.45806 0.46307 0.47058 0.47442 0.47493 Eigenvalues --- 0.48028 0.48405 0.51224 0.51335 0.52349 Eigenvalues --- 0.53800 0.54909 0.57954 0.58512 0.60222 Eigenvalues --- 0.73392 0.77829 1.24779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.10382036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81189 0.18811 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00000 0.00000 0.00000 0.00000 3.31651 R2 3.26913 -0.00000 -0.00000 -0.00000 -0.00000 3.26913 R3 2.58100 0.00000 0.00000 0.00000 0.00000 2.58101 R4 2.54679 -0.00000 -0.00000 -0.00000 -0.00000 2.54678 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00000 -0.00000 0.00000 0.00000 1.84283 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55923 0.00000 0.00000 0.00000 0.00000 2.55923 R9 2.73528 0.00000 0.00000 -0.00000 -0.00000 2.73528 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57882 -0.00000 -0.00000 -0.00000 -0.00000 2.57882 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.46453 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-0.00000 2.78246 R32 2.70747 -0.00000 0.00000 0.00000 0.00000 2.70747 R33 2.65633 -0.00000 -0.00000 -0.00000 -0.00000 2.65633 R34 2.65555 -0.00000 -0.00000 -0.00000 -0.00000 2.65555 R35 2.62256 -0.00000 0.00000 -0.00000 -0.00000 2.62256 R36 2.05030 -0.00000 -0.00000 -0.00000 -0.00000 2.05030 R37 2.65600 -0.00000 0.00000 0.00000 0.00000 2.65600 R38 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R39 2.65394 0.00000 0.00000 0.00000 0.00000 2.65394 R40 2.62461 0.00000 0.00000 0.00000 0.00000 2.62461 R41 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.04752 0.00000 -0.00000 -0.00000 -0.00000 2.04752 R43 2.64181 -0.00000 0.00000 -0.00000 0.00000 2.64181 R44 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R45 2.62593 -0.00000 -0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62609 -0.00000 -0.00000 -0.00000 -0.00000 2.62609 R48 2.63539 -0.00000 -0.00000 -0.00000 -0.00000 2.63539 R49 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-8.606969D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012840 7.924368 6.660128 2 9 0 -2.047339 10.794592 2.836736 3 9 0 2.376567 9.523804 -0.064615 4 8 0 1.081048 8.395015 4.428876 5 7 0 1.118291 11.148971 5.103253 6 7 0 2.119162 10.854312 5.977000 7 7 0 2.779816 12.463103 4.512589 8 7 0 -0.512588 7.355226 6.483317 9 7 0 3.788960 4.319987 12.032125 10 6 0 3.084710 11.670558 5.580853 11 6 0 1.538773 12.101056 4.236753 12 6 0 -0.117569 10.395737 5.122926 13 6 0 -0.068495 9.165839 4.163053 14 6 0 -1.364869 8.293867 4.347393 15 6 0 -1.341902 7.065306 3.418091 16 6 0 -1.496075 7.845193 5.780783 17 6 0 -2.218990 7.247923 8.040326 18 6 0 -0.892247 7.016373 7.771541 19 6 0 2.999876 4.781352 11.312377 20 6 0 0.106377 6.451579 8.694451 21 6 0 -0.134392 6.378058 10.077392 22 6 0 0.807486 5.830398 10.936996 23 6 0 2.025033 5.346963 10.427793 24 6 0 2.280083 5.425257 9.048962 25 6 0 1.329624 5.971711 8.196311 26 6 0 0.045855 9.656481 2.720277 27 6 0 1.172545 9.349261 1.951804 28 6 0 1.280206 9.835471 0.654518 29 6 0 0.300908 10.631977 0.073374 30 6 0 -0.828012 10.946907 0.829179 31 6 0 -0.932499 10.457542 2.123319 32 1 0 4.041262 11.700777 6.083780 33 1 0 0.914567 12.485591 3.442674 34 1 0 0.968408 8.011562 5.318403 35 1 0 -2.228174 8.916162 4.099641 36 1 0 -2.765651 7.040918 8.948205 37 1 0 -1.057997 6.769553 10.490731 38 1 0 0.614167 5.780905 12.003034 39 1 0 3.220597 5.055686 8.655089 40 1 0 1.525102 6.026213 7.131982 41 1 0 1.961842 8.743132 2.375065 42 1 0 0.426985 10.992430 -0.940759 43 1 0 -1.626485 11.563833 0.433149 44 1 0 -0.946150 11.052345 4.852957 45 1 0 -0.255046 10.056691 6.149954 46 1 0 -0.444969 6.473761 3.611350 47 1 0 -2.223080 6.440151 3.585300 48 1 0 -1.332249 7.379113 2.371522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877366 0.000000 3 F 8.765049 5.440927 0.000000 4 O 4.686140 4.252021 4.810821 0.000000 5 N 5.467007 3.909462 5.561590 2.835568 0.000000 6 N 5.948838 5.217716 6.191739 3.085856 1.360883 7 N 7.665957 5.375299 5.454621 4.409327 2.199203 8 N 2.570300 5.242352 7.478327 2.800280 4.353946 9 N 9.386928 12.670363 13.244082 9.041462 10.088448 10 C 7.237326 5.885186 6.081227 4.008851 2.089727 11 C 6.635860 4.065352 5.083885 3.739139 1.354287 12 C 4.105270 3.018238 5.821647 2.433368 1.447445 13 C 4.055342 2.885789 4.896902 1.409355 2.495045 14 C 2.863753 3.000246 5.914128 2.449364 3.858630 15 C 3.747109 3.839686 5.656896 2.942873 5.056544 16 C 1.755019 4.203601 7.209978 2.961675 4.267189 17 C 1.729948 6.299656 9.591082 5.024802 5.914559 18 C 2.560588 6.321509 8.853118 4.119217 5.314169 19 C 8.226465 11.552918 12.341609 8.007686 9.090663 20 C 4.004634 7.603491 9.555814 4.787699 5.998847 21 C 4.728026 8.694380 10.911506 6.119734 7.005204 22 C 6.105014 9.920053 11.710624 7.000551 7.900403 23 C 6.798418 10.192401 11.298682 6.794758 7.926930 24 C 6.321955 9.281599 9.993232 5.621595 7.048353 25 C 5.002971 7.961727 9.052975 4.486396 6.034541 26 C 5.279986 2.385439 3.633930 2.362675 3.009355 27 C 6.458799 3.638645 2.355012 2.656096 3.629536 28 C 7.625609 4.093231 1.347701 4.044794 4.641416 29 C 7.854769 3.629997 2.357000 4.958127 5.122019 30 C 6.921646 2.353773 3.618482 4.807753 4.700706 31 C 5.597091 1.365809 4.075395 3.691068 3.682909 32 H 8.022081 6.959564 6.731507 4.735994 3.132041 33 H 6.825048 3.464033 4.817749 4.211071 2.141397 34 H 4.202162 4.795691 5.765993 0.975183 3.148347 35 H 2.855775 2.270711 6.238101 3.366146 4.146263 36 H 2.465133 7.208057 10.669492 6.087282 6.837014 37 H 4.452923 8.704215 11.436672 6.630514 7.276018 38 H 6.804135 10.781543 12.757096 8.026170 8.756555 39 H 7.145974 9.723138 9.834110 5.795659 7.359576 40 H 4.941514 7.344993 8.046686 3.621490 5.524843 41 H 6.616616 4.527158 2.594896 2.261664 3.733986 42 H 8.889257 4.520054 2.593330 6.000613 6.085433 43 H 7.344587 2.558531 4.520389 5.773906 5.432843 44 H 4.161888 2.311753 6.128573 3.369092 2.081802 45 H 3.523138 3.838518 6.769802 2.740150 2.043211 46 H 4.241848 4.673029 5.547662 2.586174 5.150451 47 H 3.504453 4.421809 6.632311 3.930697 5.970086 48 H 4.638300 3.520408 4.928467 3.329980 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407501 6.388592 0.000000 9 N 9.063673 11.129787 7.648874 0.000000 10 C 1.324943 1.364652 5.690087 9.805396 0.000000 11 C 2.218036 1.321875 5.637201 11.241718 2.093288 12 C 2.437765 3.611282 3.354313 9.995637 3.476989 13 C 3.305630 4.371156 2.976435 10.014217 4.269247 14 C 4.620603 5.881176 2.483869 10.070194 5.720334 15 C 5.734417 6.879150 3.188640 10.395389 6.743943 16 C 4.707785 6.420020 1.304174 8.912798 5.971346 17 C 6.006905 8.039346 2.312487 7.784776 7.330616 18 C 5.197955 7.332918 1.385092 6.880173 6.502056 19 C 8.131589 10.261328 6.502465 1.163422 8.962071 20 C 5.551567 7.795747 2.467551 5.407881 6.767769 21 C 6.475227 8.745709 3.743696 4.842451 7.654544 22 C 7.180651 9.442238 4.889064 3.517078 8.245088 23 C 7.081618 9.284331 5.102111 2.596151 8.037637 24 C 6.239990 8.388068 4.255153 3.521022 7.188810 25 C 5.421116 7.603357 2.870924 4.846649 6.511359 26 C 4.042233 4.308602 4.446134 11.366597 4.634009 27 C 4.400394 4.340156 5.229767 11.565125 4.713256 28 C 5.483676 4.902855 6.583360 12.890476 5.558106 29 C 6.181285 5.404131 7.244739 13.964937 6.257837 30 C 5.932493 5.374270 6.705889 13.810812 6.197698 31 C 4.931625 4.848935 5.367521 12.575620 5.437271 32 H 2.102944 2.154305 6.307218 9.482749 1.081130 33 H 3.245756 2.150437 6.132123 12.194995 3.153666 34 H 3.136751 4.873064 1.995283 8.164393 4.235075 35 H 5.116662 6.150714 3.325909 10.966086 6.165015 36 H 6.872513 8.934595 3.354214 7.738021 8.185313 37 H 6.866830 9.104037 4.086544 5.645287 8.080146 38 H 8.019822 10.268816 5.849387 3.494917 9.057373 39 H 6.481464 8.498496 4.892969 3.502666 7.295610 40 H 4.999743 7.061805 2.517782 5.661066 6.057806 41 H 4.178010 4.367640 4.992678 10.777820 4.484164 42 H 7.123057 6.118635 8.320395 14.970642 7.074940 43 H 6.728119 6.071739 7.453703 14.708386 6.978940 44 H 3.270906 3.998614 4.063833 10.921830 4.142445 45 H 2.510573 4.205017 2.734113 9.157713 3.752654 46 H 5.600026 6.861756 3.004954 9.668214 6.583637 47 H 6.637779 7.884465 3.487355 10.582466 7.714403 48 H 6.081835 6.880422 4.192764 11.353955 6.944482 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347273 1.560902 0.000000 14 C 4.789370 2.564190 1.573183 0.000000 15 C 5.858948 3.936652 2.566860 1.540614 0.000000 16 C 5.450385 2.972933 2.529652 1.507690 2.492851 17 C 7.220862 4.778695 4.830763 3.932082 4.708257 18 C 6.652712 4.362956 4.280181 3.685125 4.376883 19 C 10.284812 8.919029 8.930367 8.938667 9.294473 20 C 7.337535 5.325629 5.285012 4.945251 5.505828 21 C 8.346571 6.378774 6.538767 6.165816 6.802696 22 C 9.205932 7.449930 7.601237 7.362790 7.916994 23 C 9.175141 7.630366 7.629787 7.559560 7.963974 24 C 8.262759 6.772604 6.586340 6.604495 6.893130 25 C 7.300049 5.577819 5.331449 5.240884 5.582507 26 C 3.241057 2.519113 1.528205 2.548405 3.021093 27 C 3.595481 3.579878 2.542331 3.645707 3.699851 28 C 4.246426 4.715331 3.818013 4.796905 4.710266 29 C 4.585218 5.072367 4.360217 5.148671 5.158207 30 C 4.306424 4.386888 3.855358 4.438994 4.693972 31 C 3.643477 3.108951 2.564277 3.132880 3.653945 32 H 3.135951 4.463434 5.196653 6.621807 7.587618 33 H 1.080769 2.873333 3.536398 4.856428 5.871264 34 H 4.268400 2.627137 1.934517 2.542979 3.137534 35 H 4.934798 2.773249 2.174988 1.092669 2.162326 36 H 8.144375 5.735844 5.889620 4.969863 5.710500 37 H 8.618606 6.545757 6.838187 6.337058 7.084511 38 H 10.055562 8.316730 8.566744 8.297011 8.898153 39 H 8.484543 7.220504 6.920250 7.075914 7.230568 40 H 6.729507 5.082069 4.605577 4.609569 4.805457 41 H 3.862709 3.821753 2.738221 3.893447 3.849380 42 H 5.410337 6.117260 5.443422 6.201414 6.127875 43 H 4.977436 5.063131 4.699989 5.107096 5.406257 44 H 2.766648 1.091129 2.192065 2.835511 4.255812 45 H 3.325290 1.090246 2.185450 2.754720 4.194367 46 H 5.999401 4.215917 2.773697 2.168125 1.091679 47 H 6.828014 4.737524 3.522132 2.180270 1.093276 48 H 5.832546 4.259777 2.828259 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373356 0.000000 19 C 7.758816 6.635273 5.716770 0.000000 20 C 3.605478 2.543496 1.472415 4.244471 0.000000 21 C 4.739991 3.041686 2.509729 3.728041 1.405667 22 C 5.996025 4.422627 3.783614 2.459265 2.430314 23 C 6.343033 5.227369 4.284056 1.432732 2.811742 24 C 5.549455 4.957935 3.771887 2.460846 2.429818 25 C 4.162845 3.774349 2.491677 3.730491 1.405259 26 C 3.876211 6.263672 5.776285 10.311028 6.779810 27 C 4.903554 7.279301 6.601141 10.574746 7.415967 28 C 6.160157 8.572627 7.957316 11.920207 8.801655 29 C 6.600745 9.015211 8.588247 12.954900 9.583138 30 C 5.880929 8.223013 7.978071 12.750068 9.107336 31 C 4.529793 6.853297 6.614051 11.494411 7.765744 32 H 6.754216 7.927593 7.009400 8.735053 7.060666 33 H 5.728110 7.641384 7.205276 11.208748 8.040126 34 H 2.512997 4.260459 3.235788 7.105550 3.817636 35 H 2.123483 4.279264 4.344738 9.821034 5.712843 36 H 3.505887 1.079785 2.212416 6.628443 2.942831 37 H 4.851033 2.753403 2.735395 4.592862 2.164138 38 H 6.887003 5.087433 4.658454 2.677260 3.413850 39 H 6.187890 5.896859 4.641167 2.680514 3.412981 40 H 3.776499 4.041768 2.689429 4.604382 2.152912 41 H 4.935829 7.197929 6.344247 9.831011 6.973422 42 H 7.666968 10.083769 9.667139 13.976287 10.656425 43 H 6.514790 8.766258 8.664323 13.629486 9.868489 44 H 3.383652 5.123775 4.980975 9.829577 6.085387 45 H 2.562648 3.914046 3.504155 8.066866 4.427406 46 H 2.773462 4.833457 4.219203 8.604477 5.112963 47 H 2.706072 4.527667 4.430322 9.473046 5.615151 48 H 3.444870 5.739238 5.430044 10.269107 6.550526 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405496 0.000000 24 C 2.791986 2.428447 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056531 9.095794 9.049580 7.933932 6.724027 27 C 8.749932 9.656569 9.412094 8.184992 7.101153 28 C 10.136338 11.045063 10.780463 9.535011 8.474062 29 C 10.879600 11.888232 11.752361 10.563534 9.421170 30 C 10.338517 11.446461 11.473127 10.378521 9.147819 31 C 8.974767 10.105390 10.189667 9.143801 7.881694 32 H 7.855976 8.274802 7.956544 7.160740 6.681165 33 H 9.078643 10.023368 10.049131 9.118301 8.074650 34 H 5.150969 6.029258 5.858534 4.725096 3.545959 35 H 6.823445 8.092378 8.418697 7.550270 6.173363 36 H 2.939043 4.264734 5.292384 5.299052 4.298817 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150587 1.084555 2.158757 3.410030 3.878070 39 H 3.876541 3.410335 2.157938 1.084567 2.150665 40 H 3.398993 3.877041 3.402011 2.146149 1.083502 41 H 8.325480 9.117194 8.739817 7.459925 6.478224 42 H 11.958563 12.956559 12.793321 11.585418 10.464627 43 H 11.051246 12.211769 12.323798 11.277217 10.013845 44 H 7.057098 8.207283 8.512233 7.725228 6.493843 45 H 5.382534 6.473507 6.758714 6.023397 4.835888 46 H 6.474204 7.459735 7.337199 6.171944 4.941973 47 H 6.820098 7.975184 8.127806 7.152628 5.839739 48 H 7.862404 8.963499 8.961277 7.839305 6.557020 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435900 1.389667 0.000000 30 C 2.450529 2.795530 2.389639 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608527 5.552692 6.370219 7.159439 7.203401 33 H 3.046372 3.482214 3.864019 3.894181 3.497783 34 H 3.210471 3.628374 5.017538 5.901056 5.656546 35 H 2.760783 4.045450 5.002273 5.054810 4.096377 36 H 7.316613 8.353889 9.641770 10.052966 9.215736 37 H 8.362583 9.194753 10.564948 11.193134 10.528474 38 H 10.075348 10.680457 12.069462 12.882073 12.394454 39 H 8.152809 8.219692 9.519485 10.642623 10.599179 40 H 5.901709 6.164511 7.518508 8.516787 8.335209 41 H 2.150438 1.081448 2.148979 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735112 3.975683 4.905541 4.957446 4.026893 45 H 3.466034 4.490316 5.710144 6.129018 5.425073 46 H 3.341351 3.693094 4.797935 5.510387 5.281689 47 H 4.030026 4.760410 5.691283 6.022919 5.463815 48 H 2.684624 3.214287 3.975767 4.304627 3.919469 31 32 33 34 35 31 C 0.000000 32 H 6.478363 0.000000 33 H 3.043901 4.167445 0.000000 34 H 4.450261 4.861948 4.851617 0.000000 35 H 2.821431 7.141198 4.800963 3.538618 0.000000 36 H 7.849384 8.732312 8.573176 5.297246 5.226279 37 H 9.144976 8.351085 9.286506 5.692265 6.842753 38 H 11.039559 9.045852 10.877629 7.055892 8.965062 39 H 9.438870 7.172333 9.364322 4.994300 8.083593 40 H 7.124829 6.295274 7.463734 2.746014 5.624409 41 H 3.373394 5.179404 4.030208 3.191449 4.534350 42 H 3.394537 7.931514 4.656367 6.953835 6.063530 43 H 2.135925 8.004483 4.045223 6.574026 4.562385 44 H 2.793725 5.177805 2.739591 3.623332 2.602758 45 H 4.102854 4.600615 3.820591 2.524058 3.065587 46 H 4.280471 7.318530 6.165946 2.697499 3.063262 47 H 4.465694 8.553278 6.812673 3.957092 2.528874 48 H 3.114182 7.831492 5.680816 3.791718 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317134 0.000000 38 H 4.726815 2.461832 0.000000 39 H 6.313655 4.961178 4.304435 0.000000 40 H 4.768528 4.301877 4.961564 2.477192 0.000000 41 H 8.273627 8.881356 10.163110 7.390563 5.495513 42 H 11.117508 12.276678 13.954813 11.624522 9.541401 43 H 9.708792 11.156310 13.127262 11.552077 9.245113 44 H 6.014415 7.080911 9.019216 8.232734 6.046739 45 H 4.819568 5.503849 7.300440 6.585275 4.514207 46 H 5.847158 6.912972 8.486588 6.394264 4.059105 47 H 5.423657 7.010770 8.907458 7.566579 5.176791 48 H 6.739568 8.146676 9.955341 8.099996 5.714611 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464172 5.954514 4.501020 0.000000 45 H 4.570538 7.184635 6.069117 1.775148 0.000000 46 H 3.531457 6.473050 6.116027 4.770346 4.395221 47 H 4.927673 6.944876 6.045172 4.950742 4.850770 48 H 3.565333 5.207896 4.621228 4.449632 4.754612 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319812 0.0727030 0.0650475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2303289895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1716898124 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.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. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 1 cycles NFock= 1 Conv=0.89D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000019 -0.000000498 -0.000000462 2 9 0.000000014 -0.000000362 -0.000000293 3 9 0.000000587 0.000000412 0.000000265 4 8 0.000000181 0.000000103 0.000000103 5 7 -0.000000236 0.000000125 0.000000204 6 7 -0.000000603 0.000000299 0.000000240 7 7 -0.000000501 0.000000423 0.000000347 8 7 0.000000082 -0.000000130 -0.000000247 9 7 -0.000000291 0.000000464 0.000000259 10 6 -0.000000493 0.000000477 0.000000461 11 6 -0.000000423 0.000000080 0.000000116 12 6 -0.000000204 -0.000000013 -0.000000028 13 6 0.000000065 -0.000000067 -0.000000022 14 6 0.000000134 -0.000000229 -0.000000212 15 6 0.000000484 -0.000000219 -0.000000222 16 6 -0.000000013 -0.000000295 -0.000000284 17 6 -0.000000323 -0.000000358 -0.000000322 18 6 0.000000013 -0.000000261 -0.000000207 19 6 -0.000000021 0.000000231 0.000000416 20 6 -0.000000125 -0.000000084 0.000000011 21 6 -0.000000243 -0.000000149 -0.000000009 22 6 -0.000000278 -0.000000020 0.000000009 23 6 -0.000000220 0.000000199 0.000000193 24 6 0.000000062 0.000000193 0.000000229 25 6 0.000000081 0.000000092 0.000000025 26 6 0.000000117 0.000000033 0.000000016 27 6 0.000000321 0.000000189 0.000000162 28 6 0.000000437 0.000000220 0.000000107 29 6 0.000000325 0.000000104 0.000000015 30 6 0.000000188 -0.000000122 -0.000000069 31 6 0.000000123 -0.000000119 -0.000000127 32 1 -0.000000544 0.000000580 0.000000560 33 1 -0.000000326 0.000000111 0.000000136 34 1 0.000000123 0.000000128 0.000000036 35 1 0.000000109 -0.000000392 -0.000000311 36 1 -0.000000234 -0.000000538 -0.000000376 37 1 -0.000000371 -0.000000275 -0.000000209 38 1 -0.000000398 -0.000000059 -0.000000021 39 1 0.000000148 0.000000365 0.000000295 40 1 0.000000177 0.000000154 0.000000051 41 1 0.000000383 0.000000292 0.000000226 42 1 0.000000440 0.000000119 0.000000045 43 1 0.000000176 -0.000000231 -0.000000202 44 1 -0.000000297 -0.000000195 -0.000000109 45 1 -0.000000326 -0.000000099 -0.000000064 46 1 0.000000556 -0.000000101 -0.000000135 47 1 0.000000557 -0.000000367 -0.000000363 48 1 0.000000565 -0.000000211 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000603 RMS 0.000000277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000065 Search for a local minimum. Step number 45 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Trust test= 0.00D+00 RLast= 6.90D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 0 0 0 Eigenvalues --- -0.84161 -0.14274 0.00000 0.00001 0.00026 Eigenvalues --- 0.00263 0.00461 0.00610 0.00947 0.01001 Eigenvalues --- 0.01474 0.01615 0.01689 0.01763 0.01945 Eigenvalues --- 0.02036 0.02039 0.02077 0.02087 0.02099 Eigenvalues --- 0.02111 0.02129 0.02145 0.02162 0.02165 Eigenvalues --- 0.02186 0.02193 0.02204 0.02224 0.02231 Eigenvalues --- 0.02272 0.02435 0.02665 0.03154 0.03967 Eigenvalues --- 0.04045 0.04433 0.04711 0.04960 0.05330 Eigenvalues --- 0.05528 0.05624 0.05840 0.06022 0.06773 Eigenvalues --- 0.07328 0.07581 0.07762 0.08626 0.10040 Eigenvalues --- 0.11506 0.12906 0.13957 0.14236 0.15003 Eigenvalues --- 0.15282 0.15689 0.15968 0.15976 0.15999 Eigenvalues --- 0.16023 0.16042 0.16088 0.16173 0.16431 Eigenvalues --- 0.17344 0.18024 0.18378 0.19311 0.19682 Eigenvalues --- 0.19809 0.21186 0.21877 0.22053 0.22393 Eigenvalues --- 0.22980 0.23527 0.23890 0.24072 0.24508 Eigenvalues --- 0.24748 0.24885 0.25034 0.25452 0.25899 Eigenvalues --- 0.26097 0.27106 0.27508 0.27644 0.28030 Eigenvalues --- 0.28946 0.30274 0.31778 0.32475 0.33799 Eigenvalues --- 0.33915 0.34286 0.34410 0.34692 0.34810 Eigenvalues --- 0.34914 0.35307 0.35412 0.35459 0.35513 Eigenvalues --- 0.35709 0.35755 0.35858 0.36172 0.36540 Eigenvalues --- 0.36904 0.38177 0.38917 0.40212 0.41759 Eigenvalues --- 0.43194 0.43867 0.44112 0.44242 0.45021 Eigenvalues --- 0.45318 0.45796 0.46555 0.47010 0.47209 Eigenvalues --- 0.47584 0.47932 0.49360 0.49555 0.51192 Eigenvalues --- 0.52214 0.54456 0.55833 0.58716 0.60198 Eigenvalues --- 0.62694 0.66437 1.25886 Eigenvalue 3 is 1.59D-09 Eigenvector: D34 D31 D37 D33 D30 1 -0.29660 -0.26850 -0.26796 -0.26470 -0.23660 D36 D35 D32 D38 D12 1 -0.23606 -0.23536 -0.20726 -0.20671 0.20167 Eigenvalue 4 is 7.46D-06 Eigenvector: D73 D75 D74 D76 D7 1 -0.25194 -0.24673 -0.21809 -0.21288 0.19731 D6 D36 D19 D66 D58 1 0.18891 0.16987 -0.15793 -0.15702 0.14492 Use linear search instead of GDIIS. RFO step: Lambda=-8.41611081D-01 EMin=-8.41611078D-01 I= 1 Eig= -8.42D-01 Dot1= 9.63D-09 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F I= 2 Eig= -1.43D-01 Dot1= 5.32D-09 I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 4.31D-09. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= 4.46D-09. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.04253603 RMS(Int)= 0.00047820 Iteration 2 RMS(Cart)= 0.00112379 RMS(Int)= 0.00003460 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00003460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 -0.00000 0.00000 -0.02659 -0.02659 3.28992 R2 3.26913 0.00000 0.00000 -0.01009 -0.01010 3.25903 R3 2.58101 -0.00000 0.00000 0.00038 0.00038 2.58139 R4 2.54678 0.00000 0.00000 -0.00082 -0.00082 2.54596 R5 2.66329 0.00000 0.00000 -0.00327 -0.00327 2.66002 R6 1.84283 -0.00000 0.00000 0.01692 0.01692 1.85975 R7 2.57170 -0.00000 0.00000 -0.02038 -0.02037 2.55132 R8 2.55923 -0.00000 0.00000 0.01164 0.01161 2.57084 R9 2.73528 -0.00000 0.00000 0.00005 0.00005 2.73533 R10 2.50378 0.00000 0.00000 0.00366 0.00370 2.50748 R11 2.57882 0.00000 0.00000 -0.01543 -0.01541 2.56341 R12 2.49798 0.00000 0.00000 0.01852 0.01849 2.51648 R13 2.46453 -0.00000 0.00000 -0.00181 -0.00180 2.46273 R14 2.61745 0.00000 0.00000 -0.00428 -0.00428 2.61316 R15 2.19855 -0.00000 0.00000 -0.00080 -0.00080 2.19774 R16 2.04304 0.00000 0.00000 -0.00656 -0.00656 2.03648 R17 2.04236 -0.00000 0.00000 -0.00211 -0.00211 2.04025 R18 2.94968 0.00000 0.00000 -0.00759 -0.00759 2.94209 R19 2.06194 -0.00000 0.00000 -0.00889 -0.00889 2.05304 R20 2.06027 -0.00000 0.00000 -0.01096 -0.01096 2.04931 R21 2.97288 0.00000 0.00000 -0.03050 -0.03050 2.94238 R22 2.88789 -0.00000 0.00000 -0.00197 -0.00197 2.88592 R23 2.91134 0.00000 0.00000 -0.00561 -0.00561 2.90573 R24 2.84912 -0.00000 0.00000 -0.01675 -0.01675 2.83237 R25 2.06485 -0.00000 0.00000 -0.00546 -0.00546 2.05939 R26 2.06298 0.00000 0.00000 -0.00376 -0.00376 2.05922 R27 2.06599 0.00000 0.00000 0.00856 0.00856 2.07455 R28 2.06480 0.00000 0.00000 -0.00124 -0.00124 2.06356 R29 2.59527 0.00000 0.00000 -0.01767 -0.01767 2.57760 R30 2.04050 0.00000 0.00000 -0.01003 -0.01003 2.03047 R31 2.78246 0.00000 0.00000 -0.01429 -0.01429 2.76817 R32 2.70747 0.00000 0.00000 0.03610 0.03610 2.74357 R33 2.65633 0.00000 0.00000 0.00587 0.00588 2.66220 R34 2.65555 0.00000 0.00000 -0.00672 -0.00673 2.64883 R35 2.62256 0.00000 0.00000 0.01420 0.01421 2.63677 R36 2.05030 0.00000 0.00000 0.00259 0.00259 2.05289 R37 2.65600 0.00000 0.00000 0.03222 0.03223 2.68824 R38 2.04951 -0.00000 0.00000 0.00931 0.00931 2.05882 R39 2.65394 0.00000 0.00000 0.02398 0.02398 2.67792 R40 2.62461 0.00000 0.00000 -0.00337 -0.00338 2.62123 R41 2.04953 0.00000 0.00000 0.00266 0.00266 2.05220 R42 2.04752 0.00000 0.00000 -0.00272 -0.00272 2.04480 R43 2.64181 0.00000 0.00000 -0.00684 -0.00684 2.63498 R44 2.64240 -0.00000 0.00000 -0.00621 -0.00621 2.63619 R45 2.62593 0.00000 0.00000 -0.00776 -0.00776 2.61817 R46 2.04364 0.00000 0.00000 -0.00520 -0.00520 2.03844 R47 2.62609 0.00000 0.00000 -0.00484 -0.00484 2.62125 R48 2.63539 0.00000 0.00000 -0.00777 -0.00777 2.62762 R49 2.04779 0.00000 0.00000 -0.00122 -0.00122 2.04658 R50 2.62202 -0.00000 0.00000 -0.00062 -0.00062 2.62140 R51 2.04841 -0.00000 0.00000 0.00103 0.00103 2.04944 A1 1.55631 0.00000 0.00000 0.00178 0.00179 1.55810 A2 1.86805 0.00000 0.00000 0.00848 0.00848 1.87653 A3 1.91205 0.00000 0.00000 -0.01466 -0.01471 1.89733 A4 2.10197 0.00000 0.00000 0.00189 0.00189 2.10387 A5 2.26482 -0.00000 0.00000 0.01348 0.01350 2.27831 A6 1.78299 0.00000 0.00000 0.02440 0.02442 1.80741 A7 1.78651 -0.00000 0.00000 0.00373 0.00368 1.79019 A8 1.96732 0.00000 0.00000 -0.00696 -0.00694 1.96038 A9 2.01421 -0.00000 0.00000 -0.01241 -0.01240 2.00181 A10 2.12105 0.00000 0.00000 0.00635 0.00633 2.12739 A11 2.14790 0.00000 0.00000 0.00604 0.00602 2.15392 A12 1.92894 -0.00000 0.00000 -0.00080 -0.00092 1.92802 A13 2.14231 0.00000 0.00000 0.00652 0.00650 2.14881 A14 2.21194 -0.00000 0.00000 -0.00571 -0.00572 2.20621 A15 1.95501 0.00000 0.00000 -0.01437 -0.01434 1.94067 A16 1.90907 -0.00000 0.00000 0.01452 0.01450 1.92357 A17 1.85699 -0.00000 0.00000 -0.00854 -0.00845 1.84853 A18 1.92397 -0.00000 0.00000 -0.00458 -0.00454 1.91943 A19 1.91582 0.00000 0.00000 0.01937 0.01935 1.93517 A20 1.90124 0.00000 0.00000 -0.00634 -0.00632 1.89491 A21 1.91836 0.00000 0.00000 -0.00598 -0.00604 1.91232 A22 1.92504 0.00000 0.00000 -0.01183 -0.01178 1.91326 A23 1.86778 -0.00000 0.00000 0.01582 0.01576 1.88354 A24 1.91640 -0.00000 0.00000 0.00851 0.00853 1.92493 A25 1.90705 -0.00000 0.00000 0.00758 0.00760 1.91465 A26 1.92862 0.00000 0.00000 -0.01396 -0.01395 1.91467 A27 1.93803 0.00000 0.00000 -0.00097 -0.00098 1.93705 A28 1.92630 -0.00000 0.00000 -0.00048 -0.00050 1.92580 A29 1.88476 -0.00000 0.00000 0.00134 0.00133 1.88609 A30 1.91501 -0.00000 0.00000 -0.00463 -0.00463 1.91038 A31 1.90622 -0.00000 0.00000 -0.00341 -0.00340 1.90282 A32 1.89262 0.00000 0.00000 0.00846 0.00846 1.90107 A33 1.91514 0.00000 0.00000 0.00622 0.00621 1.92135 A34 1.93021 0.00000 0.00000 0.00210 0.00210 1.93231 A35 1.92716 0.00000 0.00000 0.00241 0.00240 1.92957 A36 1.90211 -0.00000 0.00000 -0.00555 -0.00555 1.89656 A37 1.89434 -0.00000 0.00000 -0.00276 -0.00277 1.89157 A38 1.89425 -0.00000 0.00000 -0.00272 -0.00272 1.89153 A39 1.98098 0.00000 0.00000 0.00346 0.00343 1.98441 A40 2.13902 0.00000 0.00000 0.00705 0.00700 2.14603 A41 2.16315 -0.00000 0.00000 -0.01064 -0.01069 2.15246 A42 1.93167 -0.00000 0.00000 -0.00114 -0.00115 1.93052 A43 2.11000 0.00000 0.00000 0.00277 0.00277 2.11276 A44 2.24122 0.00000 0.00000 -0.00174 -0.00175 2.23947 A45 1.98841 -0.00000 0.00000 0.00285 0.00285 1.99125 A46 2.08392 -0.00000 0.00000 -0.00983 -0.00984 2.07408 A47 2.21080 0.00000 0.00000 0.00688 0.00686 2.21767 A48 2.11830 0.00000 0.00000 -0.00266 -0.00266 2.11564 A49 2.09344 -0.00000 0.00000 -0.00990 -0.00990 2.08354 A50 2.07144 -0.00000 0.00000 0.01256 0.01255 2.08399 A51 2.11038 -0.00000 0.00000 -0.00567 -0.00566 2.10472 A52 2.09641 -0.00000 0.00000 -0.00013 -0.00015 2.09626 A53 2.07621 0.00000 0.00000 0.00591 0.00590 2.08211 A54 2.09354 0.00000 0.00000 -0.00326 -0.00324 2.09030 A55 2.10117 -0.00000 0.00000 -0.00183 -0.00184 2.09933 A56 2.08843 -0.00000 0.00000 0.00510 0.00509 2.09352 A57 2.09616 0.00000 0.00000 0.00628 0.00628 2.10244 A58 2.09972 -0.00000 0.00000 0.00076 0.00075 2.10048 A59 2.08730 0.00000 0.00000 -0.00704 -0.00703 2.08027 A60 2.09484 -0.00000 0.00000 0.00158 0.00156 2.09640 A61 2.08867 0.00000 0.00000 -0.00018 -0.00017 2.08850 A62 2.09967 0.00000 0.00000 -0.00141 -0.00140 2.09827 A63 2.10881 -0.00000 0.00000 0.00179 0.00177 2.11058 A64 2.08068 -0.00000 0.00000 -0.00500 -0.00499 2.07569 A65 2.09367 0.00000 0.00000 0.00323 0.00324 2.09691 A66 2.10449 0.00000 0.00000 0.02125 0.02125 2.12574 A67 2.13486 -0.00000 0.00000 -0.01188 -0.01188 2.12298 A68 2.04330 0.00000 0.00000 -0.00931 -0.00931 2.03398 A69 2.09294 -0.00000 0.00000 0.00352 0.00352 2.09645 A70 2.09006 0.00000 0.00000 0.00114 0.00114 2.09120 A71 2.10012 0.00000 0.00000 -0.00466 -0.00466 2.09546 A72 2.07176 0.00000 0.00000 -0.00091 -0.00091 2.07085 A73 2.07451 0.00000 0.00000 -0.00288 -0.00287 2.07163 A74 2.13692 -0.00000 0.00000 0.00379 0.00378 2.14070 A75 2.06377 0.00000 0.00000 -0.00277 -0.00277 2.06100 A76 2.09443 -0.00000 0.00000 0.00516 0.00516 2.09959 A77 2.12499 0.00000 0.00000 -0.00239 -0.00239 2.12260 A78 2.07922 0.00000 0.00000 -0.00454 -0.00454 2.07468 A79 2.12564 -0.00000 0.00000 -0.00072 -0.00072 2.12492 A80 2.07833 -0.00000 0.00000 0.00526 0.00526 2.08359 A81 2.08230 -0.00000 0.00000 -0.00507 -0.00508 2.07722 A82 2.05062 0.00000 0.00000 -0.00426 -0.00426 2.04636 A83 2.15023 0.00000 0.00000 0.00932 0.00932 2.15955 A84 3.13963 0.00000 0.00000 0.00139 0.00139 3.14101 A85 3.14451 0.00000 0.00000 0.01250 0.01250 3.15701 D1 -0.00038 0.00000 0.00000 0.00216 0.00217 0.00179 D2 3.13233 -0.00000 0.00000 -0.01400 -0.01411 3.11823 D3 0.00741 -0.00000 0.00000 -0.00111 -0.00112 0.00630 D4 -3.11018 0.00000 0.00000 0.00360 0.00362 -3.10656 D5 1.16545 -0.00000 0.00000 0.00117 0.00121 1.16666 D6 -0.95004 0.00000 0.00000 0.00211 0.00203 -0.94801 D7 -3.04872 -0.00000 0.00000 0.01613 0.01617 -3.03255 D8 0.01089 0.00000 0.00000 -0.01772 -0.01776 -0.00686 D9 3.06182 0.00000 0.00000 -0.00961 -0.00976 3.05206 D10 -0.01325 -0.00000 0.00000 0.01942 0.01928 0.00603 D11 3.12866 -0.00000 0.00000 0.00190 0.00177 3.13043 D12 -3.05311 -0.00000 0.00000 0.01134 0.01126 -3.04185 D13 0.08880 -0.00000 0.00000 -0.00618 -0.00625 0.08255 D14 -1.58484 -0.00000 0.00000 -0.02111 -0.02117 -1.60600 D15 2.55981 -0.00000 0.00000 -0.01580 -0.01579 2.54402 D16 0.50870 -0.00000 0.00000 -0.01111 -0.01106 0.49764 D17 1.44553 -0.00000 0.00000 -0.01297 -0.01304 1.43249 D18 -0.69301 -0.00000 0.00000 -0.00767 -0.00766 -0.70067 D19 -2.74412 -0.00000 0.00000 -0.00297 -0.00293 -2.74705 D20 -0.00549 -0.00000 0.00000 0.01116 0.01125 0.00576 D21 3.12873 -0.00000 0.00000 0.00644 0.00653 3.13527 D22 -0.00208 0.00000 0.00000 -0.00024 -0.00015 -0.00223 D23 -3.13618 0.00000 0.00000 0.00456 0.00465 -3.13153 D24 0.00909 0.00000 0.00000 -0.01142 -0.01144 -0.00236 D25 -3.13284 -0.00000 0.00000 0.00697 0.00678 -3.12606 D26 -0.00680 0.00000 0.00000 -0.00255 -0.00255 -0.00935 D27 -3.13937 0.00000 0.00000 0.01377 0.01370 -3.12568 D28 0.01285 -0.00000 0.00000 0.00170 0.00168 0.01454 D29 -3.13896 -0.00000 0.00000 -0.00735 -0.00731 3.13692 D30 0.90719 -0.00000 0.00000 0.00507 0.00500 0.91218 D31 3.02784 0.00000 0.00000 -0.00800 -0.00806 3.01978 D32 -1.13748 -0.00000 0.00000 -0.01507 -0.01508 -1.15256 D33 3.03722 -0.00000 0.00000 0.01052 0.01051 3.04774 D34 -1.12530 0.00000 0.00000 -0.00255 -0.00255 -1.12785 D35 0.99256 -0.00000 0.00000 -0.00962 -0.00957 0.98299 D36 -1.15163 -0.00000 0.00000 0.01207 0.01208 -1.13955 D37 0.96903 0.00000 0.00000 -0.00100 -0.00098 0.96805 D38 3.08689 -0.00000 0.00000 -0.00807 -0.00800 3.07889 D39 -1.01873 -0.00000 0.00000 -0.00873 -0.00878 -1.02751 D40 1.10891 -0.00000 0.00000 -0.01558 -0.01564 1.09327 D41 -3.10820 -0.00000 0.00000 -0.00482 -0.00488 -3.11307 D42 -3.13538 -0.00000 0.00000 0.00083 0.00083 -3.13455 D43 -1.00774 -0.00000 0.00000 -0.00603 -0.00602 -1.01377 D44 1.05834 -0.00000 0.00000 0.00473 0.00474 1.06308 D45 1.04294 0.00000 0.00000 -0.00519 -0.00514 1.03781 D46 -3.11260 -0.00000 0.00000 -0.01204 -0.01199 -3.12459 D47 -1.04652 -0.00000 0.00000 -0.00128 -0.00123 -1.04775 D48 -0.03472 -0.00000 0.00000 -0.00758 -0.00766 -0.04238 D49 -3.14029 -0.00000 0.00000 -0.00928 -0.00937 3.13353 D50 2.04164 0.00000 0.00000 -0.00158 -0.00151 2.04013 D51 -1.06393 0.00000 0.00000 -0.00328 -0.00322 -1.06715 D52 -2.13111 -0.00000 0.00000 0.00505 0.00508 -2.12603 D53 1.04651 -0.00000 0.00000 0.00335 0.00337 1.04988 D54 0.99663 0.00000 0.00000 -0.00020 -0.00019 0.99644 D55 3.09555 0.00000 0.00000 -0.00175 -0.00175 3.09381 D56 -1.09073 0.00000 0.00000 -0.00222 -0.00222 -1.09295 D57 -1.13757 0.00000 0.00000 0.00422 0.00422 -1.13335 D58 0.96135 0.00000 0.00000 0.00266 0.00266 0.96401 D59 3.05825 0.00000 0.00000 0.00220 0.00219 3.06044 D60 3.07325 -0.00000 0.00000 -0.00129 -0.00129 3.07196 D61 -1.11102 -0.00000 0.00000 -0.00284 -0.00284 -1.11386 D62 0.98588 -0.00000 0.00000 -0.00331 -0.00331 0.98257 D63 2.35593 -0.00000 0.00000 0.01230 0.01229 2.36822 D64 -0.79547 -0.00000 0.00000 -0.00548 -0.00547 -0.80094 D65 -1.78608 -0.00000 0.00000 0.00765 0.00764 -1.77844 D66 1.34570 -0.00000 0.00000 -0.01013 -0.01011 1.33559 D67 0.29466 -0.00000 0.00000 0.00588 0.00586 0.30052 D68 -2.85674 -0.00000 0.00000 -0.01190 -0.01190 -2.86865 D69 -0.01286 0.00000 0.00000 -0.00006 -0.00005 -0.01291 D70 3.13984 0.00000 0.00000 0.00989 0.00994 -3.13341 D71 3.10246 -0.00000 0.00000 -0.00514 -0.00515 3.09731 D72 -0.02803 0.00000 0.00000 0.00481 0.00484 -0.02319 D73 2.88350 -0.00000 0.00000 0.01625 0.01621 2.89971 D74 -0.25866 -0.00000 0.00000 0.01247 0.01247 -0.24619 D75 -0.26974 -0.00000 0.00000 0.00588 0.00588 -0.26386 D76 2.87129 -0.00000 0.00000 0.00210 0.00214 2.87343 D77 3.12911 -0.00000 0.00000 -0.00792 -0.00793 3.12118 D78 -0.03346 -0.00000 0.00000 -0.00190 -0.00193 -0.03538 D79 -0.01192 -0.00000 0.00000 -0.00418 -0.00418 -0.01611 D80 3.10869 -0.00000 0.00000 0.00185 0.00183 3.11052 D81 -3.13227 0.00000 0.00000 0.00423 0.00422 -3.12806 D82 0.00290 0.00000 0.00000 0.00657 0.00657 0.00947 D83 0.00877 0.00000 0.00000 0.00054 0.00054 0.00931 D84 -3.13924 -0.00000 0.00000 0.00289 0.00289 -3.13635 D85 0.00640 -0.00000 0.00000 0.00419 0.00417 0.01056 D86 3.13809 0.00000 0.00000 0.00561 0.00560 -3.13949 D87 -3.11446 -0.00000 0.00000 -0.00169 -0.00172 -3.11618 D88 0.01724 -0.00000 0.00000 -0.00027 -0.00029 0.01695 D89 3.14122 0.00000 0.00000 0.00177 0.00178 -3.14019 D90 0.00244 0.00000 0.00000 -0.00070 -0.00072 0.00172 D91 0.00945 0.00000 0.00000 0.00040 0.00039 0.00984 D92 -3.12933 0.00000 0.00000 -0.00208 -0.00210 -3.13143 D93 3.13886 -0.00000 0.00000 -0.00541 -0.00542 3.13345 D94 -0.00081 -0.00000 0.00000 -0.00309 -0.00309 -0.00390 D95 -0.00555 -0.00000 0.00000 -0.00292 -0.00292 -0.00846 D96 3.13796 0.00000 0.00000 -0.00060 -0.00059 3.13738 D97 -0.00014 -0.00000 0.00000 0.00306 0.00307 0.00293 D98 -3.13527 0.00000 0.00000 0.00072 0.00072 -3.13454 D99 3.13953 -0.00000 0.00000 0.00072 0.00073 3.14026 D100 0.00440 0.00000 0.00000 -0.00162 -0.00162 0.00278 D101 -3.10853 0.00000 0.00000 -0.00059 -0.00060 -3.10913 D102 0.02069 -0.00000 0.00000 -0.00086 -0.00087 0.01982 D103 -0.00112 0.00000 0.00000 0.00093 0.00093 -0.00019 D104 3.12810 -0.00000 0.00000 0.00066 0.00066 3.12876 D105 -0.02575 -0.00000 0.00000 0.00382 0.00381 -0.02194 D106 3.10602 0.00000 0.00000 0.00240 0.00238 3.10841 D107 -3.13252 -0.00000 0.00000 0.00158 0.00158 -3.13093 D108 -0.00074 0.00000 0.00000 0.00016 0.00016 -0.00058 D109 -3.14114 -0.00000 0.00000 -0.00115 -0.00115 3.14089 D110 0.00229 -0.00000 0.00000 -0.00144 -0.00145 0.00084 D111 0.01289 -0.00000 0.00000 -0.00092 -0.00092 0.01197 D112 -3.12686 0.00000 0.00000 -0.00121 -0.00122 -3.12808 D113 -3.14126 0.00000 0.00000 0.00052 0.00052 -3.14075 D114 -0.00162 0.00000 0.00000 0.00077 0.00077 -0.00085 D115 -0.00152 0.00000 0.00000 0.00082 0.00082 -0.00070 D116 3.13813 0.00000 0.00000 0.00107 0.00107 3.13920 D117 -0.00035 0.00000 0.00000 0.00028 0.00028 -0.00007 D118 3.14122 0.00000 0.00000 -0.00058 -0.00058 3.14064 D119 -3.13997 0.00000 0.00000 0.00002 0.00002 -3.13995 D120 0.00161 0.00000 0.00000 -0.00084 -0.00085 0.00077 D121 3.13344 0.00000 0.00000 -0.00217 -0.00218 3.13126 D122 0.00150 -0.00000 0.00000 -0.00077 -0.00077 0.00073 D123 -0.00814 0.00000 0.00000 -0.00133 -0.00134 -0.00948 D124 -3.14008 -0.00000 0.00000 0.00007 0.00007 -3.14001 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.171998 0.000006 NO RMS Displacement 0.042902 0.000004 NO Predicted change in Energy=-6.853516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.008680 7.926444 6.642292 2 9 0 -2.047996 10.758912 2.850388 3 9 0 2.355499 9.502821 -0.060945 4 8 0 1.069301 8.416852 4.496390 5 7 0 1.115798 11.159760 5.108312 6 7 0 2.087687 10.887608 6.005052 7 7 0 2.836912 12.418876 4.522278 8 7 0 -0.510003 7.391471 6.488974 9 7 0 3.816060 4.270573 11.968806 10 6 0 3.095641 11.657102 5.614452 11 6 0 1.581890 12.085521 4.227123 12 6 0 -0.131056 10.424844 5.129154 13 6 0 -0.069459 9.185177 4.189302 14 6 0 -1.349074 8.314528 4.359393 15 6 0 -1.300285 7.079369 3.444872 16 6 0 -1.494376 7.874859 5.784894 17 6 0 -2.224849 7.252523 8.022763 18 6 0 -0.901688 7.040790 7.767963 19 6 0 3.024041 4.756033 11.269096 20 6 0 0.093857 6.475189 8.681629 21 6 0 -0.160288 6.368579 10.063184 22 6 0 0.787710 5.805408 10.918201 23 6 0 2.027578 5.346048 10.393442 24 6 0 2.279207 5.471542 9.004523 25 6 0 1.319881 6.027158 8.170847 26 6 0 0.051306 9.644916 2.738000 27 6 0 1.170312 9.343588 1.962570 28 6 0 1.260824 9.810966 0.661451 29 6 0 0.270897 10.584572 0.073535 30 6 0 -0.852907 10.895891 0.830885 31 6 0 -0.935536 10.422986 2.132354 32 1 0 4.036118 11.673855 6.140350 33 1 0 0.995286 12.463595 3.403347 34 1 0 0.938733 8.040280 5.396208 35 1 0 -2.210893 8.923756 4.087854 36 1 0 -2.774848 7.028977 8.918327 37 1 0 -1.094754 6.738585 10.475501 38 1 0 0.585113 5.723666 11.985552 39 1 0 3.224737 5.126998 8.596351 40 1 0 1.508923 6.117230 7.109239 41 1 0 1.971076 8.755209 2.382297 42 1 0 0.382195 10.931593 -0.946309 43 1 0 -1.661989 11.497191 0.430883 44 1 0 -0.953149 11.072002 4.836470 45 1 0 -0.280247 10.121564 6.159586 46 1 0 -0.405441 6.493837 3.654240 47 1 0 -2.181171 6.443727 3.603541 48 1 0 -1.277257 7.380037 2.395343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829526 0.000000 3 F 8.728847 5.426269 0.000000 4 O 4.634147 4.232270 4.858285 0.000000 5 N 5.460653 3.907491 5.568081 2.810721 0.000000 6 N 5.928534 5.203108 6.227814 3.068844 1.350103 7 N 7.671202 5.423377 5.453537 4.375078 2.211571 8 N 2.559901 5.190799 7.454551 2.741532 4.330064 9 N 9.397565 12.634526 13.199416 8.976265 10.090525 10 C 7.227517 5.907943 6.115461 3.981876 2.103166 11 C 6.648631 4.102604 5.065208 3.714079 1.360431 12 C 4.100281 2.996504 5.828397 2.423485 1.447473 13 C 4.029961 2.860759 4.903664 1.407622 2.479595 14 C 2.848952 2.956451 5.888573 2.424412 3.838204 15 C 3.722854 3.801516 5.615037 2.917103 5.025343 16 C 1.740950 4.151576 7.186490 2.920007 4.249864 17 C 1.724605 6.251360 9.559800 4.964111 5.909352 18 C 2.547731 6.270646 8.829647 4.059746 5.301877 19 C 8.237265 11.516716 12.302389 7.943057 9.088694 20 C 3.986323 7.545939 9.524399 4.715694 5.979813 21 C 4.716226 8.652334 10.892688 6.057765 7.009605 22 C 6.098751 9.882714 11.690615 6.938198 7.907688 23 C 6.789217 10.139382 11.255243 6.717392 7.909689 24 C 6.290344 9.195343 9.921680 5.519238 6.992124 25 C 4.967918 7.876508 8.995285 4.390338 5.980332 26 C 5.249777 2.379220 3.628166 2.374109 3.007703 27 C 6.432112 3.626137 2.350454 2.699868 3.632788 28 C 7.586207 4.079011 1.347265 4.084971 4.649177 29 C 7.808317 3.621956 2.352411 4.989799 5.137477 30 C 6.872948 2.350616 3.609691 4.824566 4.716122 31 C 5.556094 1.366011 4.060564 3.692236 3.688784 32 H 7.995261 6.976919 6.781881 4.702411 3.139692 33 H 6.863544 3.531752 4.755805 4.192416 2.149748 34 H 4.140984 4.774171 5.824669 0.984138 3.137737 35 H 2.855914 2.219382 6.196756 3.344178 4.136172 36 H 2.457735 7.159652 10.633329 6.021396 6.834962 37 H 4.446078 8.672603 11.426370 6.576434 7.296577 38 H 6.805733 10.758168 12.748897 7.973408 8.782321 39 H 7.107090 9.619577 9.739208 5.681437 7.280677 40 H 4.888766 7.234272 7.974362 3.508349 5.439243 41 H 6.605480 4.515183 2.583822 2.323160 3.734236 42 H 8.838315 4.511159 2.592140 6.034816 6.103169 43 H 7.290089 2.558918 4.512164 5.785912 5.450532 44 H 4.169021 2.289374 6.115076 3.354964 2.088573 45 H 3.534954 3.805514 6.784173 2.737433 2.032724 46 H 4.213985 4.640586 5.520813 2.565554 5.118528 47 H 3.480981 4.382442 6.585430 3.905889 5.947714 48 H 4.618761 3.495411 4.872010 3.315979 5.231941 6 7 8 9 10 6 N 0.000000 7 N 2.259366 0.000000 8 N 4.382368 6.351735 0.000000 9 N 9.074073 11.081713 7.647443 0.000000 10 C 1.326899 1.356497 5.653412 9.770243 0.000000 11 C 2.202693 1.331661 5.614810 11.224910 2.097539 12 C 2.429849 3.626747 3.345753 10.011774 3.487915 13 C 3.293706 4.360582 2.949568 9.988558 4.261376 14 C 4.597853 5.864698 2.468033 10.046659 5.701181 15 C 5.703995 6.840142 3.160460 10.330720 6.707226 16 C 4.685755 6.403308 1.303221 8.912485 5.950015 17 C 5.990239 8.035298 2.304889 7.807424 7.314909 18 C 5.180948 7.309953 1.382826 6.897705 6.475075 19 C 8.135302 10.211451 6.502658 1.162996 8.922157 20 C 5.532528 7.755770 2.451929 5.433292 6.728336 21 C 6.476377 8.734469 3.734111 4.883070 7.639423 22 C 7.187332 9.425763 4.880338 3.553927 8.227918 23 C 7.068980 9.227702 5.086054 2.614782 7.988048 24 C 6.194133 8.286555 4.218270 3.548411 7.100725 25 C 5.376260 7.514486 2.835228 4.872473 6.433099 26 C 4.045338 4.317187 4.411677 11.325402 4.646595 27 C 4.423487 4.334404 5.207932 11.526501 4.732387 28 C 5.513341 4.918458 6.553610 12.848403 5.595265 29 C 6.210913 5.453478 7.208575 13.925955 6.311201 30 C 5.951400 5.436969 6.664272 13.774882 6.249239 31 C 4.934930 4.891490 5.324594 12.537370 5.467946 32 H 2.105439 2.147395 6.255203 9.424856 1.077657 33 H 3.232018 2.155364 6.124821 12.183984 3.154506 34 H 3.130186 4.851695 1.927155 8.104859 4.216786 35 H 5.100015 6.155073 3.317575 10.958362 6.161249 36 H 6.857146 8.936896 3.341060 7.768803 8.172991 37 H 6.879479 9.119461 4.081739 5.695362 8.085853 38 H 8.043035 10.276035 5.847497 3.542708 9.060868 39 H 6.418126 8.361816 4.849449 3.529388 7.179878 40 H 4.930589 6.940221 2.466674 5.687567 5.953340 41 H 4.205362 4.330317 4.988018 10.743235 4.486920 42 H 7.157657 6.176010 8.283231 14.931873 7.136718 43 H 6.745592 6.150539 7.408406 14.675037 7.037755 44 H 3.262862 4.034519 4.058751 10.948745 4.164169 45 H 2.493555 4.204177 2.759473 9.206566 3.748556 46 H 5.572004 6.809730 2.975297 9.586239 6.539061 47 H 6.613507 7.856694 3.466518 10.519841 7.685558 48 H 6.054411 6.843985 4.164927 11.281039 6.912176 11 12 13 14 15 11 C 0.000000 12 C 2.550626 0.000000 13 C 3.337721 1.556885 0.000000 14 C 4.777911 2.555295 1.557040 0.000000 15 C 5.829272 3.923788 2.550203 1.537644 0.000000 16 C 5.442402 2.964973 2.508632 1.498824 2.479149 17 C 7.228832 4.777087 4.803778 3.913453 4.673530 18 C 6.644925 4.359932 4.254152 3.666184 4.341599 19 C 10.265991 8.932465 8.905647 8.918016 9.236675 20 C 7.316604 5.316995 5.248972 4.913953 5.452732 21 C 8.353336 6.387393 6.514903 6.142732 6.753285 22 C 9.210921 7.463001 7.578632 7.340265 7.863418 23 C 9.145634 7.626703 7.591300 7.524852 7.896942 24 C 8.188682 6.735210 6.518717 6.544021 6.804967 25 C 7.233628 5.540466 5.268401 5.184840 5.505203 26 C 3.242950 2.521739 1.527162 2.521887 2.984711 27 C 3.579916 3.590255 2.553520 3.626435 3.664391 28 C 4.241544 4.719592 3.821910 4.767145 4.665655 29 C 4.606934 5.074087 4.360468 5.113314 5.110868 30 C 4.344869 4.383842 3.849584 4.399998 4.647464 31 C 3.672807 3.102902 2.552116 3.094562 3.610474 32 H 3.138971 4.466305 5.182264 6.592205 7.540032 33 H 1.079653 2.898890 3.535454 4.860535 5.853312 34 H 4.259623 2.627150 1.945216 2.526709 3.121580 35 H 4.939773 2.768266 2.159715 1.089782 2.155086 36 H 8.158260 5.734055 5.859352 4.946650 5.668825 37 H 8.648490 6.565108 6.823000 6.321000 7.041883 38 H 10.082658 8.344109 8.555234 8.283232 8.850755 39 H 8.379150 7.165890 6.836858 7.002279 7.129187 40 H 6.628154 5.016554 4.519914 4.534084 4.716454 41 H 3.826986 3.840816 2.759334 3.889281 3.826135 42 H 5.434631 6.118127 5.443203 6.164154 6.078885 43 H 5.027954 5.056425 4.691191 5.065615 5.360235 44 H 2.797311 1.086423 2.181707 2.826309 4.242425 45 H 3.325522 1.084448 2.191636 2.765585 4.202987 46 H 5.961930 4.207550 2.764505 2.168548 1.089692 47 H 6.810237 4.730726 3.509700 2.182567 1.097805 48 H 5.802733 4.249512 2.817018 2.176218 1.091990 16 17 18 19 20 16 C 0.000000 17 C 2.434943 0.000000 18 C 2.231482 1.364005 0.000000 19 C 7.760131 6.657476 5.734928 0.000000 20 C 3.587845 2.532736 1.464855 4.270417 0.000000 21 C 4.727836 3.034318 2.503913 3.767556 1.408776 22 C 5.986767 4.421901 3.782094 2.495094 2.435630 23 C 6.327540 5.228566 4.283210 1.451835 2.818606 24 C 5.511975 4.941889 3.756289 2.488980 2.426380 25 C 4.126356 3.753473 2.474900 3.757534 1.401700 26 C 3.847831 6.231625 5.743710 10.272192 6.736150 27 C 4.885478 7.254352 6.580171 10.540085 7.384594 28 C 6.131012 8.537239 7.927978 11.882062 8.764272 29 C 6.563410 8.973378 8.552050 12.918678 9.540317 30 C 5.837836 8.177987 7.936450 12.715535 9.059423 31 C 4.488464 6.812568 6.572707 11.457428 7.716071 32 H 6.719009 7.892487 6.963931 8.670905 7.001831 33 H 5.738178 7.672258 7.214929 11.197873 8.033296 34 H 2.469507 4.186598 3.164072 7.044543 3.735949 35 H 2.119794 4.275129 4.336217 9.815533 5.692989 36 H 3.489058 1.074480 2.198228 6.657290 2.931242 37 H 4.842789 2.749030 2.731184 4.639481 2.167984 38 H 6.884770 5.092836 4.661915 2.719925 3.423744 39 H 6.142073 5.877487 4.623441 2.705819 3.409882 40 H 3.723299 4.008051 2.664193 4.631722 2.145450 41 H 4.935792 7.188791 6.340142 9.801905 6.957300 42 H 7.627204 10.038750 9.629395 13.940338 10.613193 43 H 6.466438 8.716115 8.618022 13.596652 9.817245 44 H 3.378485 5.134015 4.984674 9.853334 6.083762 45 H 2.581121 3.935009 3.530472 8.112603 4.449349 46 H 2.762732 4.792687 4.179489 8.530377 5.052156 47 H 2.697801 4.492837 4.397269 9.418242 5.564505 48 H 3.432352 5.708068 5.396404 10.204413 6.497391 21 22 23 24 25 21 C 0.000000 22 C 1.395319 0.000000 23 C 2.437498 1.422553 0.000000 24 C 2.806523 2.449121 1.417096 0.000000 25 C 2.426604 2.807192 2.429953 1.387094 0.000000 26 C 8.027296 9.066411 8.999540 7.851745 6.649308 27 C 8.731617 9.636827 9.369890 8.112428 7.040156 28 C 10.112476 11.021309 10.734759 9.459099 8.409026 29 C 10.851433 11.862305 11.705919 10.485176 9.350767 30 C 10.305902 11.417468 11.425430 10.297672 9.071969 31 C 8.940766 10.073863 10.139079 9.059695 7.802154 32 H 7.819489 8.235210 7.884425 7.053999 6.586809 33 H 9.101539 10.042289 10.029284 9.050438 8.016368 34 H 5.077706 5.959015 5.780728 4.627658 3.449138 35 H 6.814579 8.085132 8.397921 7.500161 6.125968 36 H 2.929633 4.264791 5.298256 5.289282 4.281258 37 H 1.086341 2.147202 3.419774 3.892658 3.412919 38 H 2.160332 1.089479 2.181311 3.438031 3.896660 39 H 3.892495 3.433705 2.170416 1.085975 2.149377 40 H 3.402239 3.889161 3.413168 2.145309 1.082064 41 H 8.320742 9.108421 8.706550 7.398060 6.432234 42 H 11.929976 12.930925 12.747374 11.507818 10.394964 43 H 11.015398 12.181184 12.276076 11.195926 9.935787 44 H 7.075971 8.231346 8.517701 7.693240 6.460278 45 H 5.416398 6.512614 6.786541 6.022223 4.834226 46 H 6.414854 7.393420 7.256297 6.072721 4.857393 47 H 6.768796 7.919972 8.063574 7.071826 5.769851 48 H 7.814502 8.909694 8.889805 7.744162 6.475481 26 27 28 29 30 26 C 0.000000 27 C 1.394369 0.000000 28 C 2.408850 1.385476 0.000000 29 C 2.833821 2.432579 1.387107 0.000000 30 C 2.453492 2.789941 2.381937 1.390479 0.000000 31 C 1.395011 2.372451 2.713322 2.391720 1.387187 32 H 5.618835 5.576453 6.418017 7.222857 7.259353 33 H 3.046102 3.441064 3.824258 3.891416 3.534272 34 H 3.229312 3.679961 5.065274 5.937194 5.675092 35 H 2.731249 4.015674 4.957842 5.003233 4.042436 36 H 7.281946 8.324919 9.602193 10.007455 9.168075 37 H 8.344408 9.186216 10.550064 11.173965 10.505251 38 H 10.058746 10.672697 12.058104 12.869470 12.379273 39 H 8.050002 8.124491 9.421208 10.542707 10.498084 40 H 5.803185 6.083769 7.434999 8.425614 8.235992 41 H 2.145605 1.078695 2.140185 3.401111 3.868369 42 H 3.916524 3.406533 2.147717 1.083002 2.164525 43 H 3.418931 3.873758 3.382211 2.167169 1.084517 44 H 2.729301 3.969359 4.891080 4.941803 4.010708 45 H 3.470500 4.508250 5.718466 6.128470 5.415033 46 H 3.313218 3.669581 4.768288 5.478411 5.248775 47 H 3.997590 4.725930 5.642829 5.968263 5.410515 48 H 2.648050 3.167557 3.918884 4.249307 3.871541 31 32 33 34 35 31 C 0.000000 32 H 6.507383 0.000000 33 H 3.083436 4.166717 0.000000 34 H 4.454539 4.832225 4.851847 0.000000 35 H 2.774564 7.127477 4.824789 3.523133 0.000000 36 H 7.807163 8.699500 8.611852 5.217158 5.219358 37 H 9.121856 8.335242 9.335918 5.623939 6.842716 38 H 11.021864 9.026659 10.920125 6.993654 8.968381 39 H 9.334807 7.039291 9.260854 4.894276 8.017979 40 H 7.020278 6.180740 7.367077 2.637747 5.553592 41 H 3.360408 5.187084 3.968228 3.265045 4.519535 42 H 3.387221 8.007674 4.652142 6.992636 6.008187 43 H 2.139312 8.068311 4.102510 6.585472 4.505252 44 H 2.780966 5.191831 2.790478 3.617163 2.599482 45 H 4.091315 4.587045 3.835225 2.529901 3.074770 46 H 4.246805 7.262284 6.137019 2.689376 3.058134 47 H 4.421595 8.511422 6.809462 3.936552 2.527051 48 H 3.073349 7.790628 5.658894 3.788367 2.473729 36 37 38 39 40 36 H 0.000000 37 H 2.309076 0.000000 38 H 4.732974 2.476342 0.000000 39 H 6.302080 4.978597 4.337085 0.000000 40 H 4.738647 4.300806 4.978629 2.477111 0.000000 41 H 8.259743 8.886283 10.165316 7.304112 5.432909 42 H 11.068350 12.256445 13.942622 11.525439 9.451956 43 H 9.656091 11.129260 13.110813 11.451390 9.143255 44 H 6.027122 7.113173 9.059819 8.181352 5.981392 45 H 4.837125 5.543923 7.350662 6.570268 4.487500 46 H 5.797506 6.860368 8.425266 6.282587 3.967825 47 H 5.379770 6.963553 8.856010 7.475679 5.100325 48 H 6.701890 8.107633 9.908788 7.987280 5.619457 41 42 43 44 45 41 H 0.000000 42 H 4.282617 0.000000 43 H 4.952337 2.528883 0.000000 44 H 4.465600 5.936614 4.482458 0.000000 45 H 4.604703 7.182529 6.051413 1.762603 0.000000 46 H 3.518448 6.440427 6.082968 4.759963 4.410536 47 H 4.906683 6.885704 5.989391 4.944602 4.865528 48 H 3.527455 5.151114 4.577999 4.437877 4.762302 46 47 48 46 H 0.000000 47 H 1.777160 0.000000 48 H 1.769247 1.775804 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2317753 0.0733425 0.0655372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.4358380251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3125.3769142532 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.049105 0.002468 -0.005892 Rot= 0.999999 -0.000193 -0.000838 0.000966 Ang= -0.15 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.47922008 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.006119803 0.001656025 0.000067786 2 9 -0.001184017 0.001055789 -0.000413794 3 9 0.000853636 -0.000372325 -0.000315456 4 8 0.004556169 -0.001501428 0.001334223 5 7 0.005501258 0.011934607 -0.005471453 6 7 0.005183314 -0.008468602 0.010269198 7 7 -0.010033244 0.002040410 -0.006847901 8 7 -0.000291788 0.000021110 0.001278498 9 7 0.000651790 0.000067621 0.000501209 10 6 -0.008397122 -0.002850487 0.000332852 11 6 0.006055942 -0.001139156 0.000891246 12 6 0.002501164 0.001803730 -0.003378955 13 6 0.003620132 -0.002209063 0.001661348 14 6 -0.004403141 -0.001483527 -0.001857238 15 6 -0.003687505 -0.003715438 -0.001384952 16 6 0.001702387 -0.000841595 -0.001225139 17 6 -0.005238459 0.000790632 0.001225826 18 6 0.006006578 -0.000830068 -0.002096979 19 6 -0.010857938 0.005560089 -0.008811981 20 6 -0.001359738 -0.000363735 0.005789718 21 6 0.006586427 -0.003555438 0.001203468 22 6 0.006828289 -0.001959515 -0.005164667 23 6 -0.002332119 0.001046830 0.001444366 24 6 0.000710253 -0.002282688 0.011089469 25 6 0.001555063 -0.000608267 0.001484550 26 6 -0.000142685 0.002500577 0.000741398 27 6 0.001939381 -0.002065888 0.002871175 28 6 0.002174917 -0.000222307 -0.002861953 29 6 0.000121785 0.000713704 -0.002072842 30 6 -0.001884742 0.000574627 0.001041776 31 6 -0.003501119 0.002343315 0.000118597 32 1 0.001769834 -0.000276789 0.001468077 33 1 -0.000592062 0.000098854 -0.000273402 34 1 -0.000242116 0.003180160 -0.006986132 35 1 -0.001945401 0.000292349 0.000445963 36 1 -0.002159676 -0.000562219 0.003108519 37 1 0.001200547 -0.000486549 0.000069528 38 1 0.001379947 0.000038553 -0.003289659 39 1 -0.000686508 0.000163202 0.000867175 40 1 0.000687585 -0.000414684 -0.000683773 41 1 0.001670021 -0.001346805 0.001386222 42 1 0.000553299 -0.000106186 -0.000434431 43 1 0.000082674 -0.000304570 0.000665490 44 1 -0.001158463 0.003328819 -0.000833443 45 1 -0.000604760 -0.003081542 0.003102134 46 1 0.001210860 -0.000196932 0.000631493 47 1 0.001956650 0.001897678 -0.000329619 48 1 -0.000237496 0.000137120 -0.000357536 ------------------------------------------------------------------- Cartesian Forces: Max 0.011934607 RMS 0.003406906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014715263 RMS 0.002788395 Search for a local minimum. Step number 46 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 20 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00002 0.00138 0.00247 0.00349 Eigenvalues --- 0.00485 0.00746 0.00971 0.01163 0.01476 Eigenvalues --- 0.01671 0.01728 0.01789 0.01948 0.02014 Eigenvalues --- 0.02043 0.02077 0.02084 0.02104 0.02128 Eigenvalues --- 0.02134 0.02153 0.02161 0.02179 0.02186 Eigenvalues --- 0.02197 0.02209 0.02242 0.02260 0.02283 Eigenvalues --- 0.02396 0.02482 0.03249 0.03771 0.04336 Eigenvalues --- 0.04550 0.05175 0.05226 0.05481 0.05529 Eigenvalues --- 0.05620 0.05744 0.06344 0.06494 0.07292 Eigenvalues --- 0.07541 0.07714 0.08229 0.09543 0.11853 Eigenvalues --- 0.12535 0.13661 0.14789 0.15437 0.15513 Eigenvalues --- 0.15877 0.15949 0.15991 0.15996 0.16014 Eigenvalues --- 0.16060 0.16114 0.16376 0.16697 0.17355 Eigenvalues --- 0.18061 0.18976 0.19396 0.19754 0.21441 Eigenvalues --- 0.21876 0.22131 0.22490 0.22779 0.23150 Eigenvalues --- 0.23536 0.24020 0.24158 0.24451 0.24805 Eigenvalues --- 0.25041 0.25178 0.25711 0.25881 0.26316 Eigenvalues --- 0.27486 0.27877 0.28447 0.28844 0.29716 Eigenvalues --- 0.30814 0.32278 0.32899 0.33664 0.33977 Eigenvalues --- 0.34420 0.34494 0.34569 0.34741 0.35134 Eigenvalues --- 0.35392 0.35448 0.35510 0.35602 0.35730 Eigenvalues --- 0.35772 0.36098 0.36390 0.36569 0.37253 Eigenvalues --- 0.38409 0.38966 0.39816 0.40828 0.42168 Eigenvalues --- 0.43006 0.43921 0.44461 0.45018 0.45578 Eigenvalues --- 0.45678 0.46090 0.47095 0.47293 0.47685 Eigenvalues --- 0.47969 0.48926 0.51074 0.51203 0.52494 Eigenvalues --- 0.53809 0.55278 0.57520 0.60176 0.61750 Eigenvalues --- 0.62374 1.22371 1.40811 RFO step: Lambda=-5.06903846D-03 EMin= 4.42367197D-07 Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.01725319 RMS(Int)= 0.00007372 Iteration 2 RMS(Cart)= 0.00017060 RMS(Int)= 0.00000580 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28992 0.00570 0.00000 0.01153 0.01153 3.30145 R2 3.25903 0.00345 0.00000 0.00423 0.00423 3.26326 R3 2.58139 0.00101 0.00000 0.00002 0.00002 2.58141 R4 2.54596 0.00095 0.00000 0.00029 0.00029 2.54625 R5 2.66002 0.00134 0.00000 0.00138 0.00138 2.66140 R6 1.85975 -0.00757 0.00000 -0.00708 -0.00708 1.85267 R7 2.55132 0.00524 0.00000 0.00911 0.00911 2.56044 R8 2.57084 -0.00380 0.00000 -0.00498 -0.00498 2.56586 R9 2.73533 0.00024 0.00000 -0.00000 -0.00000 2.73533 R10 2.50748 -0.00253 0.00000 -0.00176 -0.00175 2.50573 R11 2.56341 0.00689 0.00000 0.00639 0.00639 2.56980 R12 2.51648 -0.01107 0.00000 -0.00779 -0.00780 2.50868 R13 2.46273 0.00456 0.00000 0.00069 0.00070 2.46343 R14 2.61316 0.00357 0.00000 0.00181 0.00181 2.61498 R15 2.19774 0.00072 0.00000 0.00047 0.00047 2.19821 R16 2.03648 0.00226 0.00000 0.00267 0.00267 2.03915 R17 2.04025 0.00056 0.00000 0.00117 0.00117 2.04142 R18 2.94209 0.00224 0.00000 0.00293 0.00293 2.94502 R19 2.05304 0.00308 0.00000 0.00389 0.00389 2.05694 R20 2.04931 0.00389 0.00000 0.00467 0.00467 2.05397 R21 2.94238 0.01085 0.00000 0.01315 0.01315 2.95553 R22 2.88592 0.00020 0.00000 0.00094 0.00094 2.88685 R23 2.90573 0.00234 0.00000 0.00240 0.00240 2.90813 R24 2.83237 0.00744 0.00000 0.00746 0.00746 2.83983 R25 2.05939 0.00159 0.00000 0.00238 0.00238 2.06177 R26 2.05922 0.00122 0.00000 0.00161 0.00161 2.06083 R27 2.07455 -0.00272 0.00000 -0.00369 -0.00369 2.07086 R28 2.06356 0.00038 0.00000 0.00056 0.00056 2.06412 R29 2.57760 0.00892 0.00000 0.00733 0.00732 2.58492 R30 2.03047 0.00381 0.00000 0.00409 0.00409 2.03456 R31 2.76817 0.00685 0.00000 0.00610 0.00610 2.77428 R32 2.74357 -0.01430 0.00000 -0.01629 -0.01629 2.72728 R33 2.66220 -0.00291 0.00000 -0.00270 -0.00270 2.65950 R34 2.64883 0.00246 0.00000 0.00287 0.00287 2.65169 R35 2.63677 -0.00685 0.00000 -0.00645 -0.00645 2.63033 R36 2.05289 -0.00117 0.00000 -0.00126 -0.00126 2.05163 R37 2.68824 -0.01472 0.00000 -0.01431 -0.01431 2.67393 R38 2.05882 -0.00348 0.00000 -0.00419 -0.00419 2.05463 R39 2.67792 -0.01156 0.00000 -0.01067 -0.01067 2.66725 R40 2.62123 0.00080 0.00000 0.00143 0.00143 2.62265 R41 2.05220 -0.00098 0.00000 -0.00122 -0.00122 2.05097 R42 2.04480 0.00076 0.00000 0.00113 0.00113 2.04593 R43 2.63498 0.00306 0.00000 0.00295 0.00295 2.63793 R44 2.63619 0.00431 0.00000 0.00283 0.00283 2.63902 R45 2.61817 0.00319 0.00000 0.00326 0.00326 2.62143 R46 2.03844 0.00251 0.00000 0.00223 0.00223 2.04067 R47 2.62125 0.00268 0.00000 0.00194 0.00194 2.62319 R48 2.62762 0.00433 0.00000 0.00330 0.00330 2.63092 R49 2.04658 0.00043 0.00000 0.00045 0.00045 2.04703 R50 2.62140 0.00075 0.00000 0.00038 0.00038 2.62178 R51 2.04944 -0.00048 0.00000 -0.00041 -0.00041 2.04903 A1 1.55810 0.00136 0.00000 -0.00079 -0.00079 1.55731 A2 1.87653 -0.00229 0.00000 -0.00384 -0.00384 1.87270 A3 1.89733 0.00729 0.00000 0.00613 0.00612 1.90345 A4 2.10387 -0.00298 0.00000 -0.00094 -0.00094 2.10293 A5 2.27831 -0.00435 0.00000 -0.00548 -0.00548 2.27284 A6 1.80741 -0.01007 0.00000 -0.01051 -0.01050 1.79690 A7 1.79019 -0.00011 0.00000 -0.00165 -0.00166 1.78853 A8 1.96038 0.00244 0.00000 0.00309 0.00309 1.96348 A9 2.00181 0.00398 0.00000 0.00551 0.00552 2.00733 A10 2.12739 -0.00252 0.00000 -0.00284 -0.00284 2.12455 A11 2.15392 -0.00146 0.00000 -0.00266 -0.00266 2.15126 A12 1.92802 -0.00110 0.00000 0.00057 0.00055 1.92856 A13 2.14881 0.00023 0.00000 -0.00277 -0.00277 2.14604 A14 2.20621 0.00088 0.00000 0.00231 0.00231 2.20853 A15 1.94067 0.00304 0.00000 0.00576 0.00577 1.94644 A16 1.92357 -0.00255 0.00000 -0.00578 -0.00579 1.91778 A17 1.84853 0.00046 0.00000 0.00314 0.00316 1.85169 A18 1.91943 0.00073 0.00000 0.00231 0.00232 1.92175 A19 1.93517 -0.00268 0.00000 -0.00832 -0.00832 1.92685 A20 1.89491 0.00090 0.00000 0.00273 0.00274 1.89765 A21 1.91232 0.00176 0.00000 0.00205 0.00204 1.91436 A22 1.91326 0.00209 0.00000 0.00475 0.00476 1.91802 A23 1.88354 -0.00420 0.00000 -0.00645 -0.00646 1.87708 A24 1.92493 -0.00266 0.00000 -0.00370 -0.00370 1.92123 A25 1.91465 -0.00033 0.00000 -0.00259 -0.00259 1.91205 A26 1.91467 0.00333 0.00000 0.00592 0.00592 1.92059 A27 1.93705 -0.00027 0.00000 0.00039 0.00039 1.93744 A28 1.92580 0.00208 0.00000 0.00040 0.00039 1.92619 A29 1.88609 -0.00028 0.00000 -0.00077 -0.00078 1.88532 A30 1.91038 -0.00049 0.00000 0.00202 0.00202 1.91241 A31 1.90282 0.00033 0.00000 0.00134 0.00134 1.90417 A32 1.90107 -0.00140 0.00000 -0.00349 -0.00349 1.89758 A33 1.92135 -0.00080 0.00000 -0.00269 -0.00269 1.91866 A34 1.93231 -0.00035 0.00000 -0.00088 -0.00088 1.93142 A35 1.92957 0.00015 0.00000 -0.00091 -0.00091 1.92865 A36 1.89656 0.00059 0.00000 0.00229 0.00229 1.89885 A37 1.89157 0.00039 0.00000 0.00117 0.00116 1.89273 A38 1.89153 0.00005 0.00000 0.00118 0.00118 1.89270 A39 1.98441 -0.00165 0.00000 -0.00161 -0.00162 1.98280 A40 2.14603 -0.00250 0.00000 -0.00293 -0.00294 2.14309 A41 2.15246 0.00415 0.00000 0.00466 0.00466 2.15711 A42 1.93052 -0.00001 0.00000 0.00060 0.00060 1.93112 A43 2.11276 -0.00028 0.00000 -0.00141 -0.00141 2.11135 A44 2.23947 0.00029 0.00000 0.00088 0.00088 2.24036 A45 1.99125 -0.00214 0.00000 -0.00129 -0.00129 1.98997 A46 2.07408 0.00318 0.00000 0.00429 0.00429 2.07837 A47 2.21767 -0.00104 0.00000 -0.00294 -0.00294 2.21473 A48 2.11564 0.00065 0.00000 0.00112 0.00112 2.11676 A49 2.08354 0.00405 0.00000 0.00441 0.00441 2.08795 A50 2.08399 -0.00471 0.00000 -0.00552 -0.00552 2.07847 A51 2.10472 0.00163 0.00000 0.00248 0.00248 2.10719 A52 2.09626 -0.00025 0.00000 0.00011 0.00010 2.09637 A53 2.08211 -0.00138 0.00000 -0.00261 -0.00261 2.07950 A54 2.09030 0.00168 0.00000 0.00149 0.00149 2.09179 A55 2.09933 -0.00005 0.00000 0.00057 0.00056 2.09990 A56 2.09352 -0.00163 0.00000 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D27 -3.12568 -0.00019 0.00000 -0.00531 -0.00532 -3.13099 D28 0.01454 -0.00005 0.00000 0.00055 0.00055 0.01509 D29 3.13692 0.00018 0.00000 0.00401 0.00402 3.14094 D30 0.91218 -0.00162 0.00000 -0.00247 -0.00248 0.90970 D31 3.01978 0.00041 0.00000 0.00239 0.00238 3.02216 D32 -1.15256 0.00264 0.00000 0.00571 0.00570 -1.14686 D33 3.04774 -0.00230 0.00000 -0.00431 -0.00431 3.04342 D34 -1.12785 -0.00026 0.00000 0.00055 0.00055 -1.12730 D35 0.98299 0.00196 0.00000 0.00386 0.00387 0.98686 D36 -1.13955 -0.00241 0.00000 -0.00473 -0.00473 -1.14428 D37 0.96805 -0.00038 0.00000 0.00013 0.00013 0.96818 D38 3.07889 0.00185 0.00000 0.00345 0.00346 3.08235 D39 -1.02751 0.00147 0.00000 0.00288 0.00288 -1.02464 D40 1.09327 0.00209 0.00000 0.00597 0.00596 1.09923 D41 -3.11307 0.00141 0.00000 0.00150 0.00149 -3.11159 D42 -3.13455 -0.00037 0.00000 -0.00036 -0.00036 -3.13491 D43 -1.01377 0.00025 0.00000 0.00273 0.00273 -1.01104 D44 1.06308 -0.00043 0.00000 -0.00175 -0.00175 1.06133 D45 1.03781 -0.00041 0.00000 0.00141 0.00142 1.03923 D46 -3.12459 0.00020 0.00000 0.00450 0.00450 -3.12009 D47 -1.04775 -0.00047 0.00000 0.00002 0.00003 -1.04772 D48 -0.04238 0.00113 0.00000 0.00350 0.00349 -0.03889 D49 3.13353 0.00119 0.00000 0.00415 0.00413 3.13766 D50 2.04013 0.00058 0.00000 0.00067 0.00068 2.04081 D51 -1.06715 0.00064 0.00000 0.00131 0.00132 -1.06582 D52 -2.12603 -0.00080 0.00000 -0.00179 -0.00179 -2.12782 D53 1.04988 -0.00074 0.00000 -0.00115 -0.00114 1.04873 D54 0.99644 0.00081 0.00000 0.00018 0.00018 0.99662 D55 3.09381 0.00081 0.00000 0.00073 0.00073 3.09454 D56 -1.09295 0.00074 0.00000 0.00103 0.00103 -1.09192 D57 -1.13335 -0.00130 0.00000 -0.00194 -0.00194 -1.13529 D58 0.96401 -0.00130 0.00000 -0.00139 -0.00139 0.96262 D59 3.06044 -0.00137 0.00000 -0.00109 -0.00109 3.05935 D60 3.07196 0.00050 0.00000 0.00031 0.00031 3.07227 D61 -1.11386 0.00050 0.00000 0.00086 0.00086 -1.11300 D62 0.98257 0.00043 0.00000 0.00116 0.00116 0.98373 D63 2.36822 -0.00042 0.00000 -0.00418 -0.00418 2.36404 D64 -0.80094 -0.00016 0.00000 0.00142 0.00142 -0.79952 D65 -1.77844 0.00027 0.00000 -0.00209 -0.00209 -1.78053 D66 1.33559 0.00053 0.00000 0.00351 0.00351 1.33910 D67 0.30052 -0.00045 0.00000 -0.00135 -0.00136 0.29916 D68 -2.86865 -0.00020 0.00000 0.00425 0.00425 -2.86440 D69 -0.01291 0.00005 0.00000 -0.00062 -0.00062 -0.01353 D70 -3.13341 -0.00026 0.00000 -0.00452 -0.00451 -3.13792 D71 3.09731 0.00020 0.00000 0.00205 0.00205 3.09935 D72 -0.02319 -0.00011 0.00000 -0.00185 -0.00184 -0.02504 D73 2.89971 -0.00027 0.00000 -0.00406 -0.00406 2.89565 D74 -0.24619 -0.00026 0.00000 -0.00244 -0.00244 -0.24863 D75 -0.26386 -0.00002 0.00000 -0.00006 -0.00006 -0.26392 D76 2.87343 -0.00001 0.00000 0.00155 0.00156 2.87499 D77 3.12118 0.00016 0.00000 0.00345 0.00345 3.12463 D78 -0.03538 -0.00000 0.00000 0.00133 0.00132 -0.03406 D79 -0.01611 0.00013 0.00000 0.00181 0.00181 -0.01430 D80 3.11052 -0.00003 0.00000 -0.00031 -0.00032 3.11020 D81 -3.12806 -0.00006 0.00000 -0.00194 -0.00194 -3.13000 D82 0.00947 -0.00016 0.00000 -0.00279 -0.00279 0.00668 D83 0.00931 -0.00003 0.00000 -0.00034 -0.00034 0.00897 D84 -3.13635 -0.00013 0.00000 -0.00118 -0.00118 -3.13753 D85 0.01056 -0.00010 0.00000 -0.00171 -0.00171 0.00885 D86 -3.13949 -0.00012 0.00000 -0.00198 -0.00199 -3.14148 D87 -3.11618 0.00005 0.00000 0.00038 0.00037 -3.11581 D88 0.01695 0.00003 0.00000 0.00010 0.00010 0.01705 D89 -3.14019 0.00000 0.00000 -0.00056 -0.00056 -3.14075 D90 0.00172 0.00006 0.00000 0.00025 0.00025 0.00197 D91 0.00984 0.00002 0.00000 -0.00030 -0.00030 0.00954 D92 -3.13143 0.00008 0.00000 0.00051 0.00051 -3.13093 D93 3.13345 0.00010 0.00000 0.00203 0.00203 3.13548 D94 -0.00390 0.00004 0.00000 0.00104 0.00104 -0.00286 D95 -0.00846 0.00004 0.00000 0.00122 0.00122 -0.00724 D96 3.13738 -0.00002 0.00000 0.00023 0.00023 3.13761 D97 0.00293 -0.00009 0.00000 -0.00121 -0.00121 0.00173 D98 -3.13454 0.00001 0.00000 -0.00036 -0.00036 -3.13491 D99 3.14026 -0.00003 0.00000 -0.00022 -0.00022 3.14004 D100 0.00278 0.00007 0.00000 0.00063 0.00063 0.00341 D101 -3.10913 -0.00021 0.00000 0.00028 0.00028 -3.10885 D102 0.01982 -0.00009 0.00000 0.00033 0.00033 0.02015 D103 -0.00019 -0.00018 0.00000 -0.00030 -0.00030 -0.00049 D104 3.12876 -0.00006 0.00000 -0.00025 -0.00025 3.12851 D105 -0.02194 0.00000 0.00000 -0.00099 -0.00100 -0.02294 D106 3.10841 -0.00009 0.00000 -0.00098 -0.00098 3.10742 D107 -3.13093 0.00025 0.00000 -0.00013 -0.00013 -3.13107 D108 -0.00058 0.00016 0.00000 -0.00012 -0.00012 -0.00070 D109 3.14089 0.00009 0.00000 0.00039 0.00039 3.14128 D110 0.00084 0.00009 0.00000 0.00052 0.00052 0.00136 D111 0.01197 -0.00002 0.00000 0.00036 0.00036 0.01233 D112 -3.12808 -0.00002 0.00000 0.00049 0.00049 -3.12759 D113 -3.14075 0.00003 0.00000 -0.00018 -0.00018 -3.14092 D114 -0.00085 -0.00003 0.00000 -0.00030 -0.00030 -0.00115 D115 -0.00070 0.00003 0.00000 -0.00031 -0.00031 -0.00101 D116 3.13920 -0.00003 0.00000 -0.00043 -0.00043 3.13877 D117 -0.00007 -0.00006 0.00000 -0.00011 -0.00011 -0.00018 D118 3.14064 -0.00008 0.00000 0.00003 0.00003 3.14067 D119 -3.13995 0.00000 0.00000 0.00002 0.00002 -3.13993 D120 0.00077 -0.00002 0.00000 0.00016 0.00016 0.00092 D121 3.13126 -0.00011 0.00000 0.00035 0.00034 3.13160 D122 0.00073 -0.00004 0.00000 0.00033 0.00033 0.00105 D123 -0.00948 -0.00009 0.00000 0.00021 0.00021 -0.00927 D124 -3.14001 -0.00002 0.00000 0.00019 0.00019 -3.13982 Item Value Threshold Converged? Maximum Force 0.014715 0.000002 NO RMS Force 0.002788 0.000001 NO Maximum Displacement 0.062598 0.000006 NO RMS Displacement 0.017215 0.000004 NO Predicted change in Energy=-8.384577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.010710 7.925002 6.650547 2 9 0 -2.048085 10.775434 2.843794 3 9 0 2.363534 9.510547 -0.063186 4 8 0 1.074044 8.408828 4.468270 5 7 0 1.117354 11.155365 5.106278 6 7 0 2.100580 10.873793 5.994988 7 7 0 2.815415 12.435368 4.517588 8 7 0 -0.511196 7.376229 6.486875 9 7 0 3.804000 4.291826 11.996419 10 6 0 3.091879 11.661391 5.601006 11 6 0 1.565932 12.090894 4.230398 12 6 0 -0.125410 10.413539 5.126499 13 6 0 -0.069354 9.178175 4.178102 14 6 0 -1.356042 8.306792 4.354793 15 6 0 -1.318500 7.074435 3.433842 16 6 0 -1.495035 7.863261 5.783878 17 6 0 -2.222356 7.249454 8.030446 18 6 0 -0.897561 7.030201 7.769781 19 6 0 3.013557 4.767520 11.287863 20 6 0 0.099454 6.465044 8.687294 21 6 0 -0.150378 6.369152 10.068966 22 6 0 0.795001 5.812891 10.925845 23 6 0 2.026793 5.346930 10.408404 24 6 0 2.281538 5.455532 9.024387 25 6 0 1.325946 6.006958 8.182427 26 6 0 0.048442 9.650264 2.730003 27 6 0 1.170598 9.345928 1.957495 28 6 0 1.268226 9.820630 0.657706 29 6 0 0.282840 10.603684 0.072249 30 6 0 -0.843066 10.917071 0.828832 31 6 0 -0.934913 10.437896 2.127600 32 1 0 4.038946 11.683214 6.117710 33 1 0 0.964464 12.471441 3.417745 34 1 0 0.949770 8.028001 5.363083 35 1 0 -2.218605 8.921655 4.093448 36 1 0 -2.771012 7.032457 8.931028 37 1 0 -1.081612 6.745076 10.481485 38 1 0 0.594845 5.742079 11.992177 39 1 0 3.226170 5.103150 8.622601 40 1 0 1.519086 6.084478 7.119959 41 1 0 1.966548 8.750174 2.379007 42 1 0 0.400214 10.955906 -0.945385 43 1 0 -1.647574 11.525031 0.430255 44 1 0 -0.950138 11.065227 4.843792 45 1 0 -0.269400 10.094894 6.155634 46 1 0 -0.422619 6.486392 3.636041 47 1 0 -2.199375 6.443171 3.596499 48 1 0 -1.301601 7.380627 2.385488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.852110 0.000000 3 F 8.744750 5.432573 0.000000 4 O 4.656354 4.241160 4.838457 0.000000 5 N 5.464514 3.909371 5.566126 2.819999 0.000000 6 N 5.937205 5.210674 6.215229 3.075825 1.354925 7 N 7.670505 5.404684 5.453648 4.387235 2.206440 8 N 2.564276 5.214274 7.464763 2.766588 4.340517 9 N 9.392476 12.651270 13.219081 9.004188 10.089613 10 C 7.232131 5.899693 6.102434 3.991730 2.097515 11 C 6.645105 4.088304 5.072398 3.722384 1.357793 12 C 4.103717 3.006391 5.826068 2.427101 1.447472 13 C 4.041657 2.871757 4.900811 1.408351 2.485772 14 C 2.855552 2.975942 5.899391 2.434873 3.846658 15 C 3.732857 3.818094 5.632160 2.928295 5.038294 16 C 1.747054 4.175010 7.196546 2.937454 4.256955 17 C 1.726844 6.274095 9.573391 4.989940 5.912745 18 C 2.553185 6.294110 8.839810 4.085072 5.307646 19 C 8.232022 11.533324 12.319301 7.970426 9.089122 20 C 3.994113 7.572178 9.537927 4.746397 5.988231 21 C 4.720992 8.672931 10.901772 6.085005 7.010225 22 C 6.101035 9.900986 11.700076 6.965417 7.906536 23 C 6.792965 10.163494 11.274010 6.750417 7.916914 24 C 6.304069 9.232915 9.951576 5.562212 7.013915 25 C 4.983185 7.913498 9.018973 4.430282 6.001024 26 C 5.263611 2.382096 3.630575 2.369514 3.009084 27 C 6.444152 3.631657 2.352307 2.681692 3.632042 28 C 7.603738 4.085161 1.347419 4.068328 4.646942 29 C 7.829227 3.625488 2.354268 4.976786 5.132466 30 C 6.895181 2.352064 3.613349 4.817894 4.711324 31 C 5.574999 1.366022 4.066851 3.692122 3.687693 32 H 8.006604 6.970978 6.762467 4.715177 3.136450 33 H 6.850045 3.504470 4.779244 4.197670 2.146293 34 H 4.165762 4.783549 5.800092 0.980389 3.142362 35 H 2.856484 2.242144 6.214531 3.353360 4.140520 36 H 2.460628 7.182404 10.648962 6.049386 6.837139 37 H 4.448565 8.689775 11.432715 6.601036 7.292390 38 H 6.804278 10.770917 12.753878 7.996897 8.774525 39 H 7.123939 9.663704 9.778148 5.728666 7.310330 40 H 4.911917 7.281165 8.003038 3.554169 5.470850 41 H 6.610602 4.520507 2.588450 2.297412 3.734178 42 H 8.861092 4.514932 2.592674 6.020740 6.097269 43 H 7.315078 2.558803 4.515597 5.781305 5.444875 44 H 4.167893 2.299883 6.121755 3.360771 2.086035 45 H 3.531026 3.820359 6.778461 2.737674 2.036869 46 H 4.225525 4.654640 5.531044 2.574562 5.131512 47 H 3.490171 4.399768 6.604713 3.916512 5.956920 48 H 4.626891 3.505994 4.895486 3.322480 5.244300 6 7 8 9 10 6 N 0.000000 7 N 2.265439 0.000000 8 N 4.392753 6.367049 0.000000 9 N 9.068689 11.100788 7.647846 0.000000 10 C 1.325973 1.359878 5.668291 9.783604 0.000000 11 C 2.209289 1.327535 5.624430 11.231451 2.095603 12 C 2.433339 3.620361 3.350329 10.005571 3.483280 13 C 3.299214 4.364224 2.961868 10.000269 4.264318 14 C 4.607382 5.871345 2.474972 10.056861 5.708798 15 C 5.717053 6.855900 3.172353 10.358603 6.722217 16 C 4.694285 6.409963 1.303589 8.912384 5.958104 17 C 5.997224 8.038222 2.307976 7.797017 7.321779 18 C 5.187672 7.319753 1.383785 6.889692 6.485918 19 C 8.132320 10.230922 6.502210 1.163244 8.937110 20 C 5.539863 7.772236 2.458658 5.421886 6.744019 21 C 6.477338 8.741436 3.738419 4.864922 7.647397 22 C 7.185445 9.434248 4.884121 3.537491 8.236171 23 C 7.073182 9.250383 5.092920 2.606436 8.007365 24 C 6.210279 8.325525 4.234077 3.536252 7.133644 25 C 5.391756 7.548113 2.850420 4.860964 6.461800 26 C 4.045791 4.313746 4.427021 11.343878 4.642176 27 C 4.415947 4.336374 5.217607 11.543776 4.725236 28 C 5.503503 4.912162 6.566631 12.867177 5.581248 29 C 6.201288 5.434155 7.224567 13.943599 6.290993 30 C 5.946099 5.412637 6.682900 13.791451 6.229884 31 C 4.935678 4.875131 5.343839 12.554882 5.456789 32 H 2.104159 2.150152 6.276160 9.447065 1.079071 33 H 3.238120 2.153365 6.128484 12.188631 3.154157 34 H 3.134039 4.860080 1.955028 8.130608 4.224543 35 H 5.107060 6.153653 3.321457 10.961937 6.162802 36 H 6.863571 8.937454 3.346466 7.754900 8.178604 37 H 6.877594 9.117802 4.084194 5.672977 8.087475 38 H 8.035422 10.276212 5.848259 3.521637 9.062036 39 H 6.439846 8.413160 4.867866 3.517782 7.222090 40 H 4.953911 6.984741 2.488265 5.675764 5.990230 41 H 4.195599 4.344510 4.990142 10.758612 4.485849 42 H 7.146101 6.153542 8.299592 14.949449 7.113227 43 H 6.740847 6.119908 7.428765 14.690646 7.015531 44 H 3.266309 4.020334 4.062154 10.938047 4.155320 45 H 2.499859 4.204414 2.749422 9.186020 3.749630 46 H 5.583946 6.830249 2.987793 9.621661 6.556935 47 H 6.623653 7.867843 3.474884 10.546443 7.697093 48 H 6.066757 6.859015 4.176857 11.312730 6.925833 11 12 13 14 15 11 C 0.000000 12 C 2.545025 0.000000 13 C 3.340782 1.558436 0.000000 14 C 4.782555 2.558978 1.563999 0.000000 15 C 5.841173 3.929143 2.557344 1.538916 0.000000 16 C 5.445704 2.968491 2.517951 1.502772 2.485172 17 C 7.227104 4.779281 4.816216 3.921593 4.687894 18 C 6.648807 4.362354 4.266131 3.674511 4.356548 19 C 10.273034 8.927097 8.916665 8.926775 9.261437 20 C 7.325617 5.321695 5.265205 4.927583 5.475464 21 C 8.353019 6.386367 6.526826 6.153036 6.773980 22 C 9.210682 7.459594 7.589749 7.350188 7.885968 23 C 9.157575 7.628960 7.608477 7.539931 7.925892 24 C 8.217204 6.750464 6.547614 6.570143 6.843633 25 C 7.258815 5.555456 5.295101 5.208942 5.539103 26 C 3.242011 2.521112 1.527657 2.533265 2.999802 27 C 3.585695 3.586365 2.548866 3.634660 3.678980 28 C 4.243448 4.718460 3.820348 4.779847 4.683980 29 C 4.598730 5.074274 4.360521 5.128530 5.130321 30 C 4.330333 4.386173 3.852272 4.416911 4.666687 31 C 3.661747 3.106329 2.557469 3.111163 3.628536 32 H 3.137506 4.465023 5.188008 6.604089 7.559511 33 H 1.080271 2.888360 3.534476 4.858714 5.860022 34 H 4.262596 2.627314 1.940540 2.532023 3.126708 35 H 4.938173 2.770267 2.166160 1.091042 2.158121 36 H 8.154311 5.736321 5.873106 4.956612 5.686001 37 H 8.640795 6.561084 6.832077 6.328557 7.059310 38 H 10.074506 8.335397 8.561991 8.289352 8.870240 39 H 8.418811 7.187214 6.871672 7.033788 7.173786 40 H 6.665492 5.041728 4.555066 4.566310 4.755982 41 H 3.840385 3.832987 2.750424 3.891005 3.835664 42 H 5.425479 6.118677 5.443431 6.180139 6.098969 43 H 5.008783 5.060346 4.695196 5.083704 5.379371 44 H 2.785472 1.088483 2.186295 2.830696 4.248537 45 H 3.325507 1.086917 2.188841 2.760639 4.199039 46 H 5.976457 4.210972 2.768451 2.168349 1.090542 47 H 6.817341 4.733504 3.515039 2.181583 1.095853 48 H 5.814899 4.253836 2.821892 2.176903 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.439841 0.000000 18 C 2.234899 1.367881 0.000000 19 C 7.759180 6.647221 5.726559 0.000000 20 C 3.595446 2.537233 1.468085 4.258702 0.000000 21 C 4.733122 3.037036 2.506297 3.749856 1.407348 22 C 5.990669 4.421707 3.782506 2.479082 2.433146 23 C 6.334148 5.227766 4.283407 1.443215 2.815498 24 C 5.528161 4.948852 3.763016 2.476396 2.427805 25 C 4.142081 3.762624 2.482194 3.745393 1.403216 26 C 3.860292 6.246208 5.758387 10.289318 6.755557 27 C 4.893374 7.265540 6.589578 10.555287 7.398448 28 C 6.143658 8.552917 7.940953 11.898754 8.780676 29 C 6.579776 8.992205 8.568262 12.934745 9.559339 30 C 5.856902 8.198604 7.955344 12.731137 9.080987 31 C 4.506756 6.831344 6.591508 11.474058 7.738414 32 H 6.732638 7.907002 6.982046 8.695328 7.025073 33 H 5.734373 7.661722 7.212104 11.202140 8.036989 34 H 2.486218 4.217030 3.193811 7.070571 3.770445 35 H 2.121628 4.277409 4.340297 9.817942 5.701909 36 H 3.496128 1.076643 2.204160 6.644235 2.936144 37 H 4.846521 2.750143 2.732858 4.618591 2.166208 38 H 6.885491 5.089608 4.659953 2.701109 3.419114 39 H 6.161683 5.885890 4.630981 2.694713 3.411054 40 H 3.746213 4.023002 2.675228 4.619443 2.148657 41 H 4.935820 7.192902 6.342072 9.814555 6.964363 42 H 7.644566 10.058886 9.646216 13.956290 10.632347 43 H 6.487920 8.739212 8.639135 13.611677 9.840440 44 H 3.381310 5.131611 4.984537 9.843680 6.085707 45 H 2.573046 3.927529 3.520284 8.093114 4.440852 46 H 2.767499 4.809585 4.196320 8.562255 5.078206 47 H 2.701366 4.506718 4.410851 9.441375 5.585812 48 H 3.437936 5.721061 5.410791 10.232361 6.520277 21 22 23 24 25 21 C 0.000000 22 C 1.391908 0.000000 23 C 2.429038 1.414983 0.000000 24 C 2.800011 2.439885 1.411450 0.000000 25 C 2.422756 2.801055 2.425241 1.387848 0.000000 26 C 8.041493 9.080453 9.021663 7.886810 6.680915 27 C 8.740832 9.646488 9.388446 8.143116 7.065595 28 C 10.124078 11.032706 10.754791 9.491166 8.436163 29 C 10.865233 11.874955 11.726505 10.518509 9.380455 30 C 10.321990 11.431781 11.446867 10.332410 9.104350 31 C 8.957425 10.089222 10.161759 9.095888 7.836174 32 H 7.835950 8.252396 7.912478 7.093749 6.621427 33 H 9.095029 10.036761 10.037754 9.077009 8.038806 34 H 5.109545 5.989574 5.814068 4.668656 3.489244 35 H 6.819066 8.088751 8.407183 7.521932 6.146467 36 H 2.933019 4.264163 5.295524 5.293739 4.289187 37 H 1.085674 2.141986 3.409154 3.885465 3.409813 38 H 2.155764 1.087263 2.171394 3.425612 3.888299 39 H 3.885333 3.423339 2.164955 1.085327 2.149761 40 H 3.400705 3.883662 3.408169 2.145636 1.082660 41 H 8.323828 9.113101 8.721061 7.423945 6.450991 42 H 11.943927 12.943437 12.767728 11.540790 10.424299 43 H 11.033106 12.196398 12.297697 11.231021 9.969309 44 H 7.070727 8.223376 8.516216 7.706477 6.474035 45 H 5.404580 6.497955 6.775080 6.021686 4.833657 46 H 6.439751 7.421419 7.291289 6.116324 4.894586 47 H 6.789455 7.942472 8.091000 7.107460 5.800768 48 H 7.834809 8.932594 8.920835 7.785876 6.511181 26 27 28 29 30 26 C 0.000000 27 C 1.395931 0.000000 28 C 2.410666 1.387200 0.000000 29 C 2.833303 2.433971 1.388135 0.000000 30 C 2.452354 2.792349 2.385166 1.392225 0.000000 31 C 1.396510 2.377921 2.719453 2.394760 1.387388 32 H 5.615475 5.567558 6.399824 7.198702 7.238318 33 H 3.044852 3.455959 3.838865 3.891718 3.519332 34 H 3.221372 3.658377 5.045345 5.922150 5.667488 35 H 2.743967 4.028524 4.976994 5.025583 4.065896 36 H 7.297599 8.337782 9.619626 10.027843 9.189820 37 H 8.354796 9.192132 10.558760 11.184935 10.518373 38 H 10.067787 10.677737 12.064752 12.877004 12.388237 39 H 8.093016 8.163955 9.461908 10.584308 10.540550 40 H 5.843744 6.116333 7.468767 8.462963 8.277198 41 H 2.147671 1.079876 2.143923 3.404630 3.872004 42 H 3.916237 3.407672 2.147602 1.083243 2.166817 43 H 3.417610 3.875957 3.385056 2.168766 1.084302 44 H 2.732652 3.972936 4.898313 4.949836 4.019120 45 H 3.468958 4.500991 5.715481 6.129552 5.420322 46 H 3.324588 3.678696 4.779809 5.490936 5.261950 47 H 4.011102 4.740153 5.662860 5.990960 5.432802 48 H 2.663186 3.187061 3.942443 4.271958 3.890999 31 32 33 34 35 31 C 0.000000 32 H 6.497004 0.000000 33 H 3.067151 4.166960 0.000000 34 H 4.452861 4.844899 4.850641 0.000000 35 H 2.794890 7.133077 4.815546 3.528341 0.000000 36 H 7.826552 8.713198 8.598408 5.250292 5.222682 37 H 9.134869 8.345528 9.320628 5.654242 6.843776 38 H 11.031806 9.037050 10.906045 7.021133 8.967449 39 H 9.378654 7.087476 9.300406 4.935707 8.046104 40 H 7.063852 6.220935 7.403195 2.681048 5.583877 41 H 3.366020 5.184154 3.991364 3.234205 4.525950 42 H 3.390300 7.978512 4.653184 6.976489 6.032099 43 H 2.137926 8.044170 4.079648 6.580897 4.530190 44 H 2.787737 5.186109 2.770694 3.619952 2.601332 45 H 4.097025 4.591954 3.829678 2.527164 3.070587 46 H 4.260542 7.284998 6.147557 2.691223 3.060276 47 H 4.440085 8.528259 6.810424 3.943300 2.527887 48 H 3.089961 7.807892 5.667185 3.788646 2.476446 36 37 38 39 40 36 H 0.000000 37 H 2.310969 0.000000 38 H 4.729134 2.469555 0.000000 39 H 6.307420 4.970751 4.322748 0.000000 40 H 4.752219 4.301149 4.970913 2.476907 0.000000 41 H 8.265835 8.886048 10.165788 7.339611 5.457360 42 H 11.090251 12.267854 13.949995 11.566638 9.488543 43 H 9.680314 11.144304 13.120557 11.493844 9.185831 44 H 6.023647 7.103842 9.045567 8.201664 6.007151 45 H 4.831086 5.531180 7.332063 6.574377 4.495781 46 H 5.818078 6.881955 8.450695 6.331887 4.008670 47 H 5.397336 6.981660 8.876182 7.516242 5.135210 48 H 6.717476 8.123884 9.928234 8.036740 5.661404 41 42 43 44 45 41 H 0.000000 42 H 4.286051 0.000000 43 H 4.955739 2.531743 0.000000 44 H 4.465613 5.945584 4.491898 0.000000 45 H 4.590278 7.184302 6.060084 1.768016 0.000000 46 H 3.523203 6.453144 6.096348 4.764732 4.403761 47 H 4.915228 6.910235 6.012893 4.947700 4.858915 48 H 3.543515 5.174312 4.595510 4.443316 4.758853 46 47 48 46 H 0.000000 47 H 1.777721 0.000000 48 H 1.770917 1.775210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318732 0.0730652 0.0653162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.8402149765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3121.7814099518 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.018853 -0.001450 0.003406 Rot= 1.000000 0.000105 0.000327 -0.000368 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48096487 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003428834 0.001014374 -0.000005750 2 9 -0.000598606 0.000523240 -0.000251778 3 9 0.000514870 -0.000223087 -0.000198709 4 8 0.002596539 -0.000974546 0.000775091 5 7 0.003260258 0.007007921 -0.002953479 6 7 0.002889843 -0.004930852 0.005603360 7 7 -0.005957727 0.001090483 -0.003892998 8 7 -0.000033957 0.000155952 0.000693280 9 7 0.000279999 0.000121379 0.000196992 10 6 -0.004770210 -0.001635820 0.000271636 11 6 0.003494683 -0.000616219 0.000388182 12 6 0.001423317 0.001143337 -0.001932858 13 6 0.001964473 -0.001439303 0.000995303 14 6 -0.002490919 -0.000757061 -0.001048959 15 6 -0.002116279 -0.002129047 -0.000765013 16 6 0.000846147 -0.000596211 -0.000802600 17 6 -0.003025783 0.000508212 0.000676989 18 6 0.003479277 -0.000605701 -0.001247051 19 6 -0.006015218 0.002999088 -0.004922871 20 6 -0.000762958 -0.000169683 0.003218230 21 6 0.003693820 -0.002020372 0.000676454 22 6 0.003914078 -0.001185649 -0.002894050 23 6 -0.001345146 0.000626281 0.000839429 24 6 0.000375596 -0.001217177 0.006268350 25 6 0.000856657 -0.000313451 0.000835929 26 6 -0.000127461 0.001484617 0.000442284 27 6 0.001066393 -0.001214744 0.001717623 28 6 0.001286160 -0.000150230 -0.001633977 29 6 0.000008421 0.000438390 -0.001175999 30 6 -0.001088671 0.000318148 0.000658015 31 6 -0.001987078 0.001393032 0.000123399 32 1 0.001063919 -0.000148519 0.000857259 33 1 -0.000298631 0.000027557 -0.000060729 34 1 -0.000104488 0.001904739 -0.004080312 35 1 -0.001116404 0.000173822 0.000283895 36 1 -0.001252118 -0.000316936 0.001841272 37 1 0.000645846 -0.000253761 0.000063095 38 1 0.000798151 -0.000001579 -0.001814039 39 1 -0.000362219 0.000084109 0.000498062 40 1 0.000389842 -0.000240559 -0.000402596 41 1 0.000949911 -0.000784331 0.000808192 42 1 0.000336167 -0.000061029 -0.000270262 43 1 0.000053655 -0.000187964 0.000384686 44 1 -0.000625524 0.001900510 -0.000469043 45 1 -0.000362499 -0.001797678 0.001733589 46 1 0.000699851 -0.000116629 0.000355145 47 1 0.001121130 0.001084730 -0.000194499 48 1 -0.000138275 0.000088213 -0.000188169 ------------------------------------------------------------------- Cartesian Forces: Max 0.007007921 RMS 0.001942148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008341556 RMS 0.001584769 Search for a local minimum. Step number 47 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 20 DE= 8.38D-04 DEPred=-8.38D-04 R=-1.00D+00 Trust test=-1.00D+00 RLast= 8.36D-02 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.04473141 RMS(Int)= 0.00026834 Iteration 2 RMS(Cart)= 0.00053650 RMS(Int)= 0.00001943 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30145 0.00317 0.00000 0.01901 0.01900 3.32046 R2 3.26326 0.00199 0.00000 0.01195 0.01194 3.27520 R3 2.58141 0.00049 0.00000 0.00291 0.00291 2.58432 R4 2.54625 0.00058 0.00000 0.00345 0.00345 2.54971 R5 2.66140 0.00083 0.00000 0.00500 0.00500 2.66640 R6 1.85267 -0.00445 0.00000 -0.02668 -0.02668 1.82599 R7 2.56044 0.00283 0.00000 0.01695 0.01699 2.57742 R8 2.56586 -0.00225 0.00000 -0.01348 -0.01351 2.55234 R9 2.73533 0.00013 0.00000 0.00080 0.00080 2.73613 R10 2.50573 -0.00140 0.00000 -0.00839 -0.00834 2.49739 R11 2.56980 0.00397 0.00000 0.02379 0.02379 2.59359 R12 2.50868 -0.00648 0.00000 -0.03884 -0.03890 2.46978 R13 2.46343 0.00260 0.00000 0.01557 0.01557 2.47900 R14 2.61498 0.00203 0.00000 0.01219 0.01220 2.62717 R15 2.19821 0.00026 0.00000 0.00156 0.00156 2.19978 R16 2.03915 0.00134 0.00000 0.00804 0.00804 2.04719 R17 2.04142 0.00022 0.00000 0.00133 0.00133 2.04274 R18 2.94502 0.00133 0.00000 0.00798 0.00798 2.95300 R19 2.05694 0.00173 0.00000 0.01039 0.01039 2.06733 R20 2.05397 0.00222 0.00000 0.01329 0.01329 2.06726 R21 2.95553 0.00606 0.00000 0.03630 0.03630 2.99183 R22 2.88685 -0.00007 0.00000 -0.00039 -0.00039 2.88646 R23 2.90813 0.00132 0.00000 0.00792 0.00792 2.91605 R24 2.83983 0.00404 0.00000 0.02423 0.02423 2.86405 R25 2.06177 0.00091 0.00000 0.00547 0.00547 2.06724 R26 2.06083 0.00070 0.00000 0.00421 0.00421 2.06504 R27 2.07086 -0.00155 0.00000 -0.00932 -0.00932 2.06154 R28 2.06412 0.00020 0.00000 0.00122 0.00122 2.06534 R29 2.58492 0.00518 0.00000 0.03104 0.03104 2.61596 R30 2.03456 0.00224 0.00000 0.01344 0.01344 2.04800 R31 2.77428 0.00388 0.00000 0.02328 0.02328 2.79756 R32 2.72728 -0.00805 0.00000 -0.04827 -0.04827 2.67901 R33 2.65950 -0.00157 0.00000 -0.00943 -0.00943 2.65007 R34 2.65169 0.00139 0.00000 0.00835 0.00832 2.66001 R35 2.63033 -0.00378 0.00000 -0.02263 -0.02261 2.60772 R36 2.05163 -0.00062 0.00000 -0.00370 -0.00370 2.04792 R37 2.67393 -0.00834 0.00000 -0.05000 -0.04997 2.62396 R38 2.05463 -0.00193 0.00000 -0.01155 -0.01155 2.04308 R39 2.66725 -0.00651 0.00000 -0.03902 -0.03902 2.62824 R40 2.62265 0.00048 0.00000 0.00288 0.00286 2.62551 R41 2.05097 -0.00053 0.00000 -0.00316 -0.00316 2.04781 R42 2.04593 0.00045 0.00000 0.00268 0.00268 2.04861 R43 2.63793 0.00169 0.00000 0.01014 0.01014 2.64807 R44 2.63902 0.00232 0.00000 0.01388 0.01388 2.65291 R45 2.62143 0.00184 0.00000 0.01104 0.01103 2.63246 R46 2.04067 0.00145 0.00000 0.00868 0.00868 2.04935 R47 2.62319 0.00160 0.00000 0.00958 0.00958 2.63277 R48 2.63092 0.00250 0.00000 0.01500 0.01500 2.64593 R49 2.04703 0.00027 0.00000 0.00162 0.00162 2.04865 R50 2.62178 0.00037 0.00000 0.00223 0.00224 2.62402 R51 2.04903 -0.00029 0.00000 -0.00172 -0.00172 2.04732 A1 1.55731 0.00075 0.00000 0.00451 0.00449 1.56180 A2 1.87270 -0.00125 0.00000 -0.00748 -0.00748 1.86522 A3 1.90345 0.00424 0.00000 0.02543 0.02543 1.92888 A4 2.10293 -0.00171 0.00000 -0.01026 -0.01026 2.09267 A5 2.27284 -0.00255 0.00000 -0.01528 -0.01528 2.25755 A6 1.79690 -0.00576 0.00000 -0.03455 -0.03441 1.76249 A7 1.78853 -0.00005 0.00000 -0.00031 -0.00041 1.78812 A8 1.96348 0.00134 0.00000 0.00803 0.00804 1.97152 A9 2.00733 0.00222 0.00000 0.01332 0.01337 2.02069 A10 2.12455 -0.00141 0.00000 -0.00848 -0.00850 2.11605 A11 2.15126 -0.00081 0.00000 -0.00483 -0.00486 2.14641 A12 1.92856 -0.00065 0.00000 -0.00390 -0.00399 1.92457 A13 2.14604 0.00013 0.00000 0.00078 0.00083 2.14687 A14 2.20853 0.00052 0.00000 0.00315 0.00319 2.21171 A15 1.94644 0.00182 0.00000 0.01092 0.01093 1.95737 A16 1.91778 -0.00151 0.00000 -0.00906 -0.00908 1.90870 A17 1.85169 0.00028 0.00000 0.00168 0.00171 1.85340 A18 1.92175 0.00040 0.00000 0.00239 0.00240 1.92415 A19 1.92685 -0.00157 0.00000 -0.00940 -0.00940 1.91745 A20 1.89765 0.00053 0.00000 0.00319 0.00319 1.90084 A21 1.91436 0.00107 0.00000 0.00639 0.00638 1.92074 A22 1.91802 0.00121 0.00000 0.00726 0.00730 1.92531 A23 1.87708 -0.00245 0.00000 -0.01467 -0.01469 1.86239 A24 1.92123 -0.00153 0.00000 -0.00915 -0.00915 1.91209 A25 1.91205 -0.00023 0.00000 -0.00136 -0.00134 1.91071 A26 1.92059 0.00192 0.00000 0.01151 0.01152 1.93211 A27 1.93744 -0.00012 0.00000 -0.00074 -0.00074 1.93670 A28 1.92619 0.00109 0.00000 0.00656 0.00656 1.93276 A29 1.88532 -0.00013 0.00000 -0.00079 -0.00078 1.88454 A30 1.91241 -0.00026 0.00000 -0.00157 -0.00157 1.91083 A31 1.90417 0.00017 0.00000 0.00104 0.00103 1.90520 A32 1.89758 -0.00077 0.00000 -0.00464 -0.00464 1.89294 A33 1.91866 -0.00045 0.00000 -0.00272 -0.00272 1.91594 A34 1.93142 -0.00020 0.00000 -0.00119 -0.00119 1.93023 A35 1.92865 0.00006 0.00000 0.00038 0.00038 1.92904 A36 1.89885 0.00034 0.00000 0.00205 0.00205 1.90090 A37 1.89273 0.00023 0.00000 0.00139 0.00139 1.89412 A38 1.89270 0.00004 0.00000 0.00021 0.00021 1.89291 A39 1.98280 -0.00085 0.00000 -0.00510 -0.00511 1.97769 A40 2.14309 -0.00136 0.00000 -0.00818 -0.00818 2.13491 A41 2.15711 0.00222 0.00000 0.01330 0.01331 2.17042 A42 1.93112 -0.00002 0.00000 -0.00010 -0.00010 1.93102 A43 2.11135 -0.00015 0.00000 -0.00088 -0.00088 2.11048 A44 2.24036 0.00017 0.00000 0.00099 0.00099 2.24135 A45 1.98997 -0.00122 0.00000 -0.00733 -0.00732 1.98265 A46 2.07837 0.00176 0.00000 0.01058 0.01057 2.08894 A47 2.21473 -0.00054 0.00000 -0.00324 -0.00324 2.21149 A48 2.11676 0.00043 0.00000 0.00256 0.00257 2.11933 A49 2.08795 0.00225 0.00000 0.01348 0.01350 2.10145 A50 2.07847 -0.00268 0.00000 -0.01604 -0.01607 2.06240 A51 2.10719 0.00092 0.00000 0.00549 0.00551 2.11270 A52 2.09637 -0.00013 0.00000 -0.00079 -0.00080 2.09557 A53 2.07950 -0.00078 0.00000 -0.00470 -0.00472 2.07478 A54 2.09179 0.00095 0.00000 0.00568 0.00574 2.09753 A55 2.09990 -0.00000 0.00000 -0.00000 -0.00003 2.09987 A56 2.09146 -0.00095 0.00000 -0.00568 -0.00571 2.08575 A57 2.09968 -0.00128 0.00000 -0.00769 -0.00770 2.09198 A58 2.10020 -0.00057 0.00000 -0.00339 -0.00341 2.09680 A59 2.08330 0.00185 0.00000 0.01107 0.01111 2.09441 A60 2.09575 -0.00030 0.00000 -0.00181 -0.00183 2.09392 A61 2.08876 -0.00019 0.00000 -0.00112 -0.00111 2.08765 A62 2.09867 0.00049 0.00000 0.00293 0.00294 2.10161 A63 2.10977 -0.00073 0.00000 -0.00439 -0.00445 2.10533 A64 2.07789 0.00077 0.00000 0.00463 0.00466 2.08254 A65 2.09551 -0.00004 0.00000 -0.00024 -0.00021 2.09531 A66 2.11670 -0.00451 0.00000 -0.02706 -0.02706 2.08964 A67 2.12809 0.00327 0.00000 0.01961 0.01961 2.14770 A68 2.03789 0.00124 0.00000 0.00744 0.00744 2.04534 A69 2.09497 -0.00022 0.00000 -0.00131 -0.00131 2.09365 A70 2.09069 -0.00016 0.00000 -0.00098 -0.00098 2.08971 A71 2.09746 0.00038 0.00000 0.00230 0.00230 2.09976 A72 2.07118 0.00019 0.00000 0.00112 0.00112 2.07230 A73 2.07283 0.00057 0.00000 0.00339 0.00339 2.07622 A74 2.13917 -0.00075 0.00000 -0.00451 -0.00451 2.13466 A75 2.06219 0.00041 0.00000 0.00249 0.00249 2.06468 A76 2.09754 -0.00056 0.00000 -0.00334 -0.00334 2.09420 A77 2.12346 0.00014 0.00000 0.00085 0.00085 2.12431 A78 2.07661 0.00072 0.00000 0.00434 0.00434 2.08095 A79 2.12525 -0.00003 0.00000 -0.00019 -0.00019 2.12506 A80 2.08133 -0.00069 0.00000 -0.00415 -0.00415 2.07717 A81 2.07947 0.00158 0.00000 0.00944 0.00944 2.08891 A82 2.04813 -0.00017 0.00000 -0.00099 -0.00099 2.04713 A83 2.15554 -0.00141 0.00000 -0.00845 -0.00845 2.14709 A84 3.14033 0.00000 0.00000 0.00001 0.00001 3.14034 A85 3.15217 -0.00045 0.00000 -0.00267 -0.00267 3.14950 D1 0.00165 -0.00004 0.00000 -0.00024 -0.00024 0.00141 D2 3.12327 0.00017 0.00000 0.00103 0.00102 3.12429 D3 0.00671 -0.00000 0.00000 -0.00001 -0.00001 0.00670 D4 -3.10862 -0.00008 0.00000 -0.00049 -0.00049 -3.10912 D5 1.16819 0.00032 0.00000 0.00190 0.00192 1.17011 D6 -0.94621 0.00076 0.00000 0.00453 0.00449 -0.94171 D7 -3.03677 -0.00079 0.00000 -0.00474 -0.00473 -3.04150 D8 0.00017 0.00062 0.00000 0.00372 0.00372 0.00389 D9 3.05559 0.00031 0.00000 0.00183 0.00180 3.05739 D10 -0.00173 -0.00064 0.00000 -0.00385 -0.00390 -0.00563 D11 3.12955 -0.00014 0.00000 -0.00084 -0.00087 3.12867 D12 -3.04603 -0.00040 0.00000 -0.00239 -0.00240 -3.04843 D13 0.08524 0.00010 0.00000 0.00062 0.00062 0.08587 D14 -1.59847 0.00043 0.00000 0.00256 0.00254 -1.59594 D15 2.54871 -0.00026 0.00000 -0.00157 -0.00156 2.54715 D16 0.50029 -0.00027 0.00000 -0.00163 -0.00163 0.49866 D17 1.43637 0.00042 0.00000 0.00254 0.00253 1.43890 D18 -0.69963 -0.00026 0.00000 -0.00159 -0.00157 -0.70120 D19 -2.74805 -0.00028 0.00000 -0.00165 -0.00164 -2.74969 D20 0.00145 -0.00043 0.00000 -0.00257 -0.00254 -0.00109 D21 3.13276 -0.00022 0.00000 -0.00131 -0.00128 3.13148 D22 -0.00245 0.00005 0.00000 0.00032 0.00034 -0.00211 D23 -3.13358 -0.00016 0.00000 -0.00095 -0.00092 -3.13450 D24 0.00242 0.00035 0.00000 0.00209 0.00208 0.00449 D25 -3.12840 -0.00017 0.00000 -0.00103 -0.00106 -3.12947 D26 -0.00956 0.00006 0.00000 0.00034 0.00034 -0.00922 D27 -3.13099 -0.00011 0.00000 -0.00066 -0.00066 -3.13166 D28 0.01509 -0.00007 0.00000 -0.00041 -0.00041 0.01468 D29 3.14094 0.00008 0.00000 0.00049 0.00049 3.14143 D30 0.90970 -0.00094 0.00000 -0.00563 -0.00565 0.90405 D31 3.02216 0.00028 0.00000 0.00165 0.00163 3.02379 D32 -1.14686 0.00154 0.00000 0.00924 0.00924 -1.13762 D33 3.04342 -0.00134 0.00000 -0.00805 -0.00805 3.03537 D34 -1.12730 -0.00013 0.00000 -0.00077 -0.00077 -1.12808 D35 0.98686 0.00114 0.00000 0.00681 0.00684 0.99370 D36 -1.14428 -0.00143 0.00000 -0.00855 -0.00855 -1.15283 D37 0.96818 -0.00021 0.00000 -0.00127 -0.00127 0.96691 D38 3.08235 0.00105 0.00000 0.00632 0.00634 3.08869 D39 -1.02464 0.00088 0.00000 0.00526 0.00523 -1.01941 D40 1.09923 0.00121 0.00000 0.00725 0.00722 1.10645 D41 -3.11159 0.00082 0.00000 0.00492 0.00489 -3.10669 D42 -3.13491 -0.00025 0.00000 -0.00148 -0.00148 -3.13639 D43 -1.01104 0.00008 0.00000 0.00050 0.00050 -1.01053 D44 1.06133 -0.00030 0.00000 -0.00182 -0.00182 1.05951 D45 1.03923 -0.00022 0.00000 -0.00131 -0.00128 1.03794 D46 -3.12009 0.00011 0.00000 0.00067 0.00070 -3.11939 D47 -1.04772 -0.00028 0.00000 -0.00165 -0.00162 -1.04934 D48 -0.03889 0.00062 0.00000 0.00374 0.00369 -0.03520 D49 3.13766 0.00065 0.00000 0.00391 0.00387 3.14153 D50 2.04081 0.00035 0.00000 0.00208 0.00210 2.04290 D51 -1.06582 0.00038 0.00000 0.00225 0.00227 -1.06355 D52 -2.12782 -0.00047 0.00000 -0.00282 -0.00279 -2.13061 D53 1.04873 -0.00044 0.00000 -0.00264 -0.00262 1.04612 D54 0.99662 0.00042 0.00000 0.00249 0.00249 0.99911 D55 3.09454 0.00042 0.00000 0.00252 0.00252 3.09706 D56 -1.09192 0.00038 0.00000 0.00226 0.00226 -1.08966 D57 -1.13529 -0.00070 0.00000 -0.00422 -0.00422 -1.13951 D58 0.96262 -0.00070 0.00000 -0.00419 -0.00419 0.95844 D59 3.05935 -0.00074 0.00000 -0.00445 -0.00445 3.05490 D60 3.07227 0.00029 0.00000 0.00173 0.00173 3.07400 D61 -1.11300 0.00029 0.00000 0.00176 0.00176 -1.11124 D62 0.98373 0.00025 0.00000 0.00150 0.00150 0.98522 D63 2.36404 -0.00026 0.00000 -0.00154 -0.00155 2.36249 D64 -0.79952 -0.00006 0.00000 -0.00039 -0.00039 -0.79991 D65 -1.78053 0.00014 0.00000 0.00081 0.00081 -1.77972 D66 1.33910 0.00033 0.00000 0.00196 0.00196 1.34106 D67 0.29916 -0.00027 0.00000 -0.00162 -0.00161 0.29755 D68 -2.86440 -0.00008 0.00000 -0.00046 -0.00046 -2.86485 D69 -0.01353 0.00005 0.00000 0.00028 0.00028 -0.01325 D70 -3.13792 -0.00014 0.00000 -0.00084 -0.00084 -3.13876 D71 3.09935 0.00013 0.00000 0.00077 0.00077 3.10012 D72 -0.02504 -0.00006 0.00000 -0.00036 -0.00036 -0.02539 D73 2.89565 -0.00017 0.00000 -0.00103 -0.00103 2.89462 D74 -0.24863 -0.00016 0.00000 -0.00096 -0.00096 -0.24959 D75 -0.26392 -0.00000 0.00000 -0.00002 -0.00002 -0.26394 D76 2.87499 0.00001 0.00000 0.00005 0.00006 2.87504 D77 3.12463 0.00010 0.00000 0.00057 0.00057 3.12519 D78 -0.03406 -0.00001 0.00000 -0.00006 -0.00006 -0.03412 D79 -0.01430 0.00008 0.00000 0.00045 0.00045 -0.01385 D80 3.11020 -0.00003 0.00000 -0.00017 -0.00018 3.11002 D81 -3.13000 -0.00003 0.00000 -0.00020 -0.00020 -3.13020 D82 0.00668 -0.00009 0.00000 -0.00055 -0.00055 0.00613 D83 0.00897 -0.00002 0.00000 -0.00010 -0.00010 0.00887 D84 -3.13753 -0.00008 0.00000 -0.00046 -0.00046 -3.13799 D85 0.00885 -0.00006 0.00000 -0.00038 -0.00038 0.00847 D86 -3.14148 -0.00008 0.00000 -0.00049 -0.00049 3.14122 D87 -3.11581 0.00003 0.00000 0.00020 0.00020 -3.11561 D88 0.01705 0.00002 0.00000 0.00009 0.00009 0.01714 D89 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D90 0.00197 0.00004 0.00000 0.00022 0.00022 0.00219 D91 0.00954 0.00001 0.00000 0.00008 0.00008 0.00962 D92 -3.13093 0.00005 0.00000 0.00030 0.00030 -3.13063 D93 3.13548 0.00007 0.00000 0.00039 0.00039 3.13587 D94 -0.00286 0.00003 0.00000 0.00017 0.00017 -0.00268 D95 -0.00724 0.00003 0.00000 0.00016 0.00016 -0.00708 D96 3.13761 -0.00001 0.00000 -0.00006 -0.00005 3.13756 D97 0.00173 -0.00005 0.00000 -0.00032 -0.00031 0.00141 D98 -3.13491 0.00001 0.00000 0.00003 0.00003 -3.13488 D99 3.14004 -0.00002 0.00000 -0.00010 -0.00010 3.13994 D100 0.00341 0.00004 0.00000 0.00024 0.00024 0.00365 D101 -3.10885 -0.00012 0.00000 -0.00074 -0.00074 -3.10960 D102 0.02015 -0.00006 0.00000 -0.00034 -0.00034 0.01981 D103 -0.00049 -0.00010 0.00000 -0.00062 -0.00062 -0.00111 D104 3.12851 -0.00004 0.00000 -0.00022 -0.00022 3.12829 D105 -0.02294 -0.00002 0.00000 -0.00013 -0.00013 -0.02307 D106 3.10742 -0.00005 0.00000 -0.00028 -0.00028 3.10714 D107 -3.13107 0.00012 0.00000 0.00071 0.00071 -3.13036 D108 -0.00070 0.00009 0.00000 0.00056 0.00056 -0.00015 D109 3.14128 0.00005 0.00000 0.00032 0.00032 -3.14159 D110 0.00136 0.00005 0.00000 0.00031 0.00031 0.00168 D111 0.01233 -0.00001 0.00000 -0.00006 -0.00006 0.01227 D112 -3.12759 -0.00001 0.00000 -0.00007 -0.00007 -3.12766 D113 -3.14092 0.00002 0.00000 0.00010 0.00010 -3.14083 D114 -0.00115 -0.00001 0.00000 -0.00008 -0.00008 -0.00123 D115 -0.00101 0.00002 0.00000 0.00010 0.00010 -0.00090 D116 3.13877 -0.00001 0.00000 -0.00008 -0.00008 3.13869 D117 -0.00018 -0.00003 0.00000 -0.00019 -0.00018 -0.00037 D118 3.14067 -0.00004 0.00000 -0.00024 -0.00023 3.14044 D119 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D120 0.00092 -0.00001 0.00000 -0.00005 -0.00005 0.00088 D121 3.13160 -0.00004 0.00000 -0.00024 -0.00024 3.13136 D122 0.00105 -0.00003 0.00000 -0.00016 -0.00016 0.00090 D123 -0.00927 -0.00003 0.00000 -0.00019 -0.00019 -0.00946 D124 -3.13982 -0.00002 0.00000 -0.00011 -0.00011 -3.13993 Item Value Threshold Converged? Maximum Force 0.008342 0.000002 NO RMS Force 0.001585 0.000001 NO Maximum Displacement 0.165785 0.000006 NO RMS Displacement 0.044579 0.000004 NO Predicted change in Energy=-2.218031D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.005088 7.927940 6.681048 2 9 0 -2.061522 10.827086 2.793871 3 9 0 2.388874 9.499203 -0.067730 4 8 0 1.089074 8.423273 4.408360 5 7 0 1.118495 11.183199 5.085650 6 7 0 2.114861 10.892786 5.970624 7 7 0 2.751456 12.491793 4.472069 8 7 0 -0.499739 7.358732 6.502066 9 7 0 3.744287 4.256819 12.056781 10 6 0 3.067534 11.708342 5.553720 11 6 0 1.523898 12.127957 4.209684 12 6 0 -0.114050 10.423887 5.111749 13 6 0 -0.066896 9.190956 4.152809 14 6 0 -1.367169 8.311030 4.356694 15 6 0 -1.350616 7.078173 3.428812 16 6 0 -1.487742 7.857484 5.797797 17 6 0 -2.214689 7.242012 8.062578 18 6 0 -0.876765 7.009531 7.793839 19 6 0 2.967548 4.733924 11.332827 20 6 0 0.124053 6.430993 8.718638 21 6 0 -0.121564 6.336828 10.096104 22 6 0 0.809068 5.778589 10.948480 23 6 0 2.016745 5.307109 10.451225 24 6 0 2.292219 5.399172 9.091088 25 6 0 1.355134 5.955326 8.229178 26 6 0 0.037244 9.673684 2.707393 27 6 0 1.170194 9.353047 1.947627 28 6 0 1.287637 9.822881 0.641479 29 6 0 0.309690 10.615523 0.044527 30 6 0 -0.826928 10.943806 0.793385 31 6 0 -0.941131 10.472396 2.094484 32 1 0 4.029022 11.749914 6.051122 33 1 0 0.895761 12.500290 3.412617 34 1 0 0.982913 8.041392 5.289596 35 1 0 -2.235566 8.930784 4.114842 36 1 0 -2.766344 7.027859 8.970511 37 1 0 -1.046803 6.720205 10.510099 38 1 0 0.607486 5.712305 12.008603 39 1 0 3.238262 5.032653 8.710330 40 1 0 1.565956 6.022031 7.167890 41 1 0 1.957459 8.748673 2.384685 42 1 0 0.441020 10.962932 -0.973969 43 1 0 -1.621101 11.557320 0.385179 44 1 0 -0.949093 11.078663 4.845729 45 1 0 -0.242882 10.086812 6.144465 46 1 0 -0.450227 6.487528 3.614790 47 1 0 -2.226687 6.452717 3.606056 48 1 0 -1.352651 7.387448 2.380557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.940192 0.000000 3 F 8.781212 5.455094 0.000000 4 O 4.708782 4.279152 4.783564 0.000000 5 N 5.490532 3.935934 5.568395 2.841967 0.000000 6 N 5.958934 5.247690 6.203134 3.096999 1.363915 7 N 7.671123 5.362122 5.449480 4.395500 2.180702 8 N 2.575424 5.312189 7.489186 2.835697 4.387648 9 N 9.377084 12.754502 13.278686 9.105374 10.171833 10 C 7.241480 5.890721 6.077958 4.002228 2.072104 11 C 6.652781 4.068419 5.094585 3.735402 1.350643 12 C 4.129231 3.054140 5.826377 2.438180 1.447897 13 C 4.076784 2.915847 4.892726 1.410996 2.498875 14 C 2.869174 3.042216 5.924115 2.459349 3.867719 15 C 3.746521 3.868188 5.663124 2.953116 5.068812 16 C 1.757110 4.262784 7.219958 2.981716 4.284857 17 C 1.733163 6.374597 9.611952 5.065920 5.958622 18 C 2.571291 6.401332 8.869449 4.162290 5.360490 19 C 8.216640 11.633226 12.369941 8.067726 9.167298 20 C 4.022952 7.694493 9.578287 4.845508 6.063908 21 C 4.744361 8.789110 10.936473 6.178133 7.080233 22 C 6.113794 10.011256 11.734379 7.060165 7.979870 23 C 6.804543 10.282873 11.329632 6.862017 8.007789 24 C 6.345426 9.384682 10.035116 5.702692 7.132750 25 C 5.029856 8.059165 9.081099 4.556336 6.104786 26 C 5.300315 2.396379 3.641691 2.358636 3.017258 27 C 6.470640 3.651426 2.359704 2.631780 3.633087 28 C 7.648182 4.105861 1.349246 4.023397 4.650778 29 C 7.890137 3.636798 2.362579 4.945345 5.137056 30 C 6.964510 2.353676 3.629019 4.805434 4.718635 31 C 5.636554 1.367561 4.087934 3.697926 3.700591 32 H 8.030130 6.968215 6.722807 4.733761 3.118408 33 H 6.841465 3.453691 4.832051 4.201302 2.140883 34 H 4.225300 4.822584 5.727380 0.966272 3.151337 35 H 2.860642 2.317588 6.261186 3.375937 4.155186 36 H 2.471596 7.285724 10.694560 6.133894 6.888467 37 H 4.467118 8.799790 11.463733 6.685330 7.350611 38 H 6.807538 10.871792 12.780914 8.083624 8.838500 39 H 7.174963 9.831971 9.885640 5.884068 7.447209 40 H 4.976339 7.441719 8.069828 3.688955 5.583332 41 H 6.615075 4.543066 2.600721 2.226037 3.731754 42 H 8.926708 4.525239 2.599597 5.986594 6.101350 43 H 7.397688 2.555193 4.529996 5.775230 5.453420 44 H 4.185996 2.347532 6.146445 3.375872 2.084086 45 H 3.546608 3.883547 6.772207 2.748733 2.043649 46 H 4.243117 4.701270 5.540003 2.597366 5.164653 47 H 3.498251 4.452193 6.639366 3.939677 5.979707 48 H 4.638631 3.536161 4.944960 3.338703 5.275587 6 7 8 9 10 6 N 0.000000 7 N 2.282047 0.000000 8 N 4.428104 6.406205 0.000000 9 N 9.150541 11.239590 7.647777 0.000000 10 C 1.321561 1.372468 5.704726 9.913274 0.000000 11 C 2.230648 1.306951 5.665300 11.334102 2.089335 12 C 2.434251 3.591177 3.387759 10.057483 3.459428 13 C 3.310701 4.352075 3.010549 10.066956 4.257280 14 C 4.625448 5.869851 2.502384 10.092321 5.713246 15 C 5.746444 6.871874 3.201186 10.409608 6.743423 16 C 4.713987 6.419125 1.311830 8.917051 5.969859 17 C 6.037337 8.069359 2.321611 7.770099 7.358285 18 C 5.230068 7.365686 1.390240 6.863251 6.531037 19 C 8.210474 10.358631 6.499843 1.164071 9.058178 20 C 5.605578 7.853018 2.482541 5.382967 6.821378 21 C 6.540485 8.818594 3.755585 4.807858 7.723779 22 C 7.255285 9.528057 4.896982 3.487066 8.328630 23 C 7.161370 9.376023 5.112505 2.581728 8.128069 24 C 6.320487 8.476527 4.282283 3.494110 7.274594 25 C 5.482405 7.667528 2.897071 4.821154 6.571726 26 C 4.056030 4.292175 4.477376 11.423470 4.628615 27 C 4.409955 4.327230 5.244891 11.610017 4.706509 28 C 5.498071 4.892778 6.604031 12.935428 5.554558 29 C 6.201140 5.393119 7.277477 14.018696 6.257089 30 C 5.954874 5.360393 6.748988 13.873568 6.197753 31 C 4.953814 4.833846 5.414471 12.642543 5.437211 32 H 2.098847 2.162399 6.324199 9.607054 1.083327 33 H 3.257863 2.136846 6.158549 12.279678 3.150889 34 H 3.142540 4.858206 2.033313 8.230612 4.226338 35 H 5.120507 6.138304 3.344141 10.985399 6.156952 36 H 6.911089 8.974223 3.367521 7.719588 8.222865 37 H 6.929170 9.175827 4.095281 5.604912 8.147084 38 H 8.097331 10.361342 5.853087 3.458364 9.147121 39 H 6.565758 8.592939 4.925416 3.472278 7.386349 40 H 5.045691 7.108493 2.548958 5.635810 6.098722 41 H 4.181023 4.358732 4.992252 10.812907 4.476013 42 H 7.143811 6.110226 8.352627 15.022782 7.075658 43 H 6.752497 6.057653 7.503459 14.775352 6.979966 44 H 3.269214 3.978771 4.096737 10.980194 4.126868 45 H 2.497753 4.188902 2.763381 9.210962 3.733255 46 H 5.615686 6.858345 3.016257 9.686962 6.587184 47 H 6.644880 7.874155 3.491430 10.577771 7.709978 48 H 6.099149 6.875496 4.208932 11.375804 6.948174 11 12 13 14 15 11 C 0.000000 12 C 2.529911 0.000000 13 C 3.340634 1.562660 0.000000 14 C 4.790491 2.569937 1.583208 0.000000 15 C 5.862841 3.944004 2.576036 1.543106 0.000000 16 C 5.461594 2.990671 2.550085 1.515592 2.497643 17 C 7.259083 4.821245 4.868028 3.949009 4.716488 18 C 6.693850 4.408306 4.321065 3.707878 4.391208 19 C 10.367980 8.976287 8.979179 8.958342 9.306745 20 C 7.399029 5.386051 5.338600 4.978437 5.529534 21 C 8.419896 6.445766 6.593314 6.195953 6.820040 22 C 9.286378 7.516539 7.654587 7.389243 7.930862 23 C 9.258710 7.696214 7.687384 7.590634 7.986869 24 C 8.348351 6.846388 6.658052 6.654662 6.939068 25 C 7.367916 5.643128 5.395207 5.287382 5.623645 26 C 3.238901 2.523217 1.527449 2.559178 3.030392 27 C 3.597518 3.578778 2.533672 3.650700 3.704517 28 C 4.254561 4.723268 3.816219 4.810043 4.718371 29 C 4.594594 5.088519 4.364538 5.168880 5.169414 30 C 4.312737 4.407582 3.864694 4.463243 4.707743 31 C 3.645727 3.128946 2.577416 3.157626 3.669993 32 H 3.132005 4.450373 5.189258 6.619356 7.592244 33 H 1.080974 2.866744 3.525094 4.854074 5.869056 34 H 4.261325 2.628924 1.927662 2.542812 3.136186 35 H 4.936039 2.779210 2.184550 1.093938 2.164703 36 H 8.190400 5.784264 5.930958 4.989142 5.719900 37 H 8.691807 6.612826 6.890571 6.363785 7.096835 38 H 10.140194 8.383687 8.617964 8.318915 8.905761 39 H 8.575441 7.297478 6.999040 7.135257 7.289471 40 H 6.784916 5.140668 4.668941 4.663214 4.858244 41 H 3.864991 3.812397 2.723948 3.890180 3.850213 42 H 5.422192 6.134708 5.448094 6.222387 6.138875 43 H 4.984324 5.088845 4.712777 5.135739 5.422142 44 H 2.760662 1.093982 2.195870 2.841431 4.262956 45 H 3.321319 1.093947 2.190941 2.759266 4.201637 46 H 6.005456 4.224786 2.782971 2.171719 1.092772 47 H 6.829319 4.743472 3.530097 2.180724 1.090922 48 H 5.838893 4.267728 2.836668 2.181360 1.092928 16 17 18 19 20 16 C 0.000000 17 C 2.456928 0.000000 18 C 2.253109 1.384309 0.000000 19 C 7.761623 6.621225 5.699260 0.000000 20 C 3.628232 2.560836 1.480404 4.218945 0.000000 21 C 4.759651 3.055447 2.514614 3.693427 1.402358 22 C 6.010547 4.428673 3.782725 2.428598 2.422204 23 C 6.359264 5.230155 4.281629 1.417671 2.801296 24 C 5.583652 4.976557 3.783989 2.433930 2.429881 25 C 4.196637 3.798283 2.506440 3.704638 1.407619 26 C 3.895479 6.297797 5.814211 10.362723 6.830640 27 C 4.911735 7.301133 6.622711 10.613612 7.448450 28 C 6.176822 8.602319 7.984725 11.959285 8.837383 29 C 6.628549 9.057716 8.629177 13.003197 9.632495 30 C 5.916603 8.274680 8.030402 12.807831 9.169486 31 C 4.566297 6.904743 6.669199 11.556591 7.832430 32 H 6.756468 7.959338 7.040954 8.845747 7.117257 33 H 5.738102 7.677665 7.244680 11.284435 8.098504 34 H 2.529076 4.307331 3.285478 7.169293 3.884502 35 H 2.131560 4.293834 4.367215 9.837954 5.745580 36 H 3.519832 1.083756 2.226074 6.612125 2.962108 37 H 4.867610 2.761630 2.736913 4.553813 2.159602 38 H 6.896802 5.086825 4.652959 2.642688 3.402071 39 H 6.228775 5.919082 4.656334 2.653302 3.413755 40 H 3.817213 4.072112 2.708108 4.579343 2.156653 41 H 4.930818 7.205229 6.349519 9.859399 6.989420 42 H 7.695502 10.127054 9.707749 14.022878 10.704465 43 H 6.557668 8.827044 8.724945 13.691802 9.938377 44 H 3.401848 5.164276 5.025377 9.883230 6.144258 45 H 2.576773 3.957281 3.548506 8.116611 4.486203 46 H 2.778261 4.844109 4.233069 8.621161 5.136366 47 H 2.706129 4.525894 4.435071 9.467698 5.627161 48 H 3.452059 5.748880 5.447284 10.288267 6.577744 21 22 23 24 25 21 C 0.000000 22 C 1.379946 0.000000 23 C 2.399750 1.388539 0.000000 24 C 2.777698 2.406990 1.390804 0.000000 25 C 2.410725 2.779214 2.407366 1.389362 0.000000 26 C 8.108815 9.147841 9.107818 8.006743 6.786246 27 C 8.784299 9.691363 9.455023 8.241427 7.143990 28 C 10.174888 11.082401 10.823813 9.590323 8.516790 29 C 10.932859 11.939075 11.806468 10.629253 9.476228 30 C 10.404920 11.510078 11.538315 10.455808 9.216146 31 C 9.044364 10.172918 10.259841 9.227384 7.956834 32 H 7.930368 8.367134 8.057289 7.251883 6.743208 33 H 9.148345 10.098416 10.126227 9.198968 8.139216 34 H 5.218038 6.097005 5.931908 4.811128 3.623722 35 H 6.853693 8.118173 8.447658 7.598430 6.218861 36 H 2.956238 4.272774 5.294472 5.315658 4.322786 37 H 1.083714 2.126752 3.374260 3.861060 3.399550 38 H 2.139905 1.081152 2.139070 3.383529 3.860323 39 H 3.861305 3.386255 2.144329 1.083656 2.151512 40 H 3.394298 3.863289 3.390371 2.148046 1.084079 41 H 8.342980 9.136673 8.770231 7.503804 6.505666 42 H 12.010989 13.006063 12.845479 11.648509 10.517112 43 H 11.126735 12.283436 12.394530 11.359125 10.088044 44 H 7.122938 8.271970 8.574884 7.796525 6.557879 45 H 5.449086 6.538038 6.819066 6.089605 4.895800 46 H 6.491392 7.474720 7.363165 6.220561 4.983487 47 H 6.823906 7.973797 8.134831 7.184431 5.869420 48 H 7.883466 8.981690 8.989790 7.891105 6.602229 26 27 28 29 30 26 C 0.000000 27 C 1.401296 0.000000 28 C 2.419451 1.393039 0.000000 29 C 2.837630 2.440513 1.393203 0.000000 30 C 2.454268 2.802015 2.398111 1.400164 0.000000 31 C 1.403857 2.394202 2.738705 2.405694 1.388571 32 H 5.605850 5.545858 6.363402 7.155379 7.202351 33 H 3.037120 3.482334 3.873151 3.903826 3.500097 34 H 3.197881 3.595035 4.987139 5.881338 5.649376 35 H 2.774613 4.058858 5.027231 5.087646 4.131416 36 H 7.354396 8.379961 9.675727 10.099828 9.271536 37 H 8.413110 9.228373 10.604993 11.249079 10.597249 38 H 10.125720 10.714238 12.106649 12.933265 12.458221 39 H 8.235347 8.287151 9.584236 10.716395 10.683891 40 H 5.963855 6.205115 7.557643 8.568587 8.401433 41 H 2.155693 1.084469 2.154379 3.417106 3.886342 42 H 3.921431 3.414549 2.150849 1.084101 2.175224 43 H 3.419192 3.884764 3.396282 2.175081 1.083394 44 H 2.742136 3.983482 4.925005 4.985035 4.056427 45 H 3.473127 4.488725 5.717955 6.147692 5.450652 46 H 3.348520 3.690040 4.794302 5.510408 5.287782 47 H 4.038267 4.764568 5.700631 6.037106 5.480905 48 H 2.695460 3.227345 3.990846 4.317509 3.929782 31 32 33 34 35 31 C 0.000000 32 H 6.479927 0.000000 33 H 3.037104 4.164384 0.000000 34 H 4.452018 4.859202 4.838638 0.000000 35 H 2.852012 7.137348 4.799969 3.539727 0.000000 36 H 7.904175 8.774829 8.616769 5.351010 5.242173 37 H 9.214807 8.422853 9.357200 5.754905 6.870162 38 H 11.106144 9.146104 10.956771 7.121141 8.986268 39 H 9.530348 7.267618 9.450856 5.083358 8.141052 40 H 7.199352 6.334233 7.517917 2.818820 5.677456 41 H 3.384857 5.171226 4.032180 3.144598 4.539611 42 H 3.400937 7.927484 4.670374 6.932625 6.098339 43 H 2.135684 8.003992 4.048354 6.572363 4.602896 44 H 2.817263 5.165770 2.734652 3.626938 2.608178 45 H 4.127781 4.585170 3.818950 2.533203 3.070271 46 H 4.293190 7.327489 6.164890 2.696916 3.067081 47 H 4.482780 8.554094 6.808835 3.957236 2.529774 48 H 3.125394 7.840061 5.679935 3.787480 2.483781 36 37 38 39 40 36 H 0.000000 37 H 2.328476 0.000000 38 H 4.726881 2.449091 0.000000 39 H 6.332759 4.944571 4.273349 0.000000 40 H 4.798953 4.299339 4.944400 2.480846 0.000000 41 H 8.285447 8.897339 10.181442 7.447352 5.519684 42 H 11.165334 12.332809 14.005141 11.695231 9.589987 43 H 9.774228 11.235725 13.199803 11.640139 9.316755 44 H 6.060136 7.147783 9.084465 8.308028 6.106344 45 H 4.869455 5.571274 7.365293 6.651808 4.565275 46 H 5.860043 6.924979 8.495636 6.456481 4.111715 47 H 5.422121 7.009242 8.898513 7.611561 5.220756 48 H 6.749469 8.162610 9.967321 8.166245 5.770718 41 42 43 44 45 41 H 0.000000 42 H 4.299196 0.000000 43 H 4.969166 2.540260 0.000000 44 H 4.464710 5.984538 4.536211 0.000000 45 H 4.557200 7.204680 6.101743 1.780230 0.000000 46 H 3.524612 6.471497 6.124061 4.779393 4.404213 47 H 4.926484 6.959550 6.066116 4.956653 4.856506 48 H 3.579075 5.220555 4.630490 4.457017 4.762894 46 47 48 46 H 0.000000 47 H 1.776822 0.000000 48 H 1.774134 1.771866 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321503 0.0717576 0.0644557 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.9633227286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3108.9049949946 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.008555 0.000888 0.001862 Rot= 1.000000 0.000075 0.000408 -0.000031 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.47972384 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001842817 -0.000670973 0.001256522 2 9 0.002244067 -0.001752401 0.000547060 3 9 -0.001479034 0.000471239 0.000841491 4 8 -0.001572225 0.003175378 -0.005047513 5 7 -0.011576756 -0.007901149 0.003663658 6 7 -0.001856742 0.004564337 -0.007923152 7 7 0.016474809 0.002129072 0.007382693 8 7 -0.004407248 0.002304459 -0.001530353 9 7 -0.000872466 0.000728770 -0.000801448 10 6 0.008050014 0.004534635 -0.000239684 11 6 -0.008675993 -0.003597154 -0.002360762 12 6 -0.001456346 -0.000136489 0.001325350 13 6 -0.003463280 -0.001074419 0.001646217 14 6 0.002920925 -0.000463861 0.001319706 15 6 0.001733410 0.001347065 0.000348868 16 6 0.004758544 -0.002186362 0.003661448 17 6 0.007490945 -0.001541021 -0.001086312 18 6 -0.005917658 0.001501974 -0.001612546 19 6 0.009534526 -0.006020142 0.008525450 20 6 -0.000572853 0.001191595 -0.005602147 21 6 -0.006544748 0.003133043 -0.002124811 22 6 -0.008152138 0.002576187 0.007520286 23 6 0.004101664 -0.001831321 0.000326855 24 6 0.001173198 0.001353504 -0.012213013 25 6 -0.001752218 0.001175240 -0.001543418 26 6 0.000022369 0.000707428 -0.002784871 27 6 -0.000733920 0.001144909 -0.001848805 28 6 -0.002269368 0.000886755 0.000979148 29 6 -0.000922989 -0.000857130 0.003269108 30 6 0.004119538 -0.001877847 -0.000913378 31 6 0.002068898 -0.001326748 0.000955640 32 1 -0.001041810 0.000546964 -0.001128794 33 1 -0.000641063 -0.000434295 0.000292985 34 1 -0.000209757 -0.003440166 0.007639665 35 1 0.000705995 0.000125763 0.000267258 36 1 0.001399563 0.000616426 -0.002302024 37 1 -0.000967485 0.000423773 0.000190469 38 1 -0.000817863 0.000063046 0.002445950 39 1 0.000415580 -0.000061523 -0.000825294 40 1 -0.000224450 0.000059899 0.000276174 41 1 -0.001737293 0.001358256 -0.001083693 42 1 -0.000114518 -0.000061368 0.000330997 43 1 -0.000192854 0.000201588 -0.000259381 44 1 0.000910200 -0.001337280 0.000041839 45 1 -0.000209993 0.000293597 -0.002392414 46 1 -0.000479870 0.000519238 -0.000046821 47 1 -0.001248375 -0.000812507 0.000384883 48 1 0.000144249 0.000250014 0.000230914 ------------------------------------------------------------------- Cartesian Forces: Max 0.016474809 RMS 0.003569525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017459992 RMS 0.002814615 Search for a local minimum. Step number 48 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99999. Iteration 1 RMS(Cart)= 0.03294470 RMS(Int)= 0.00010652 Iteration 2 RMS(Cart)= 0.00025526 RMS(Int)= 0.00000001 Iteration 3 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 3.32046 -0.00178 -0.00395 0.00000 -0.00395 3.31650 R2 3.27520 -0.00320 -0.00607 0.00000 -0.00607 3.26913 R3 2.58432 -0.00201 -0.00331 0.00000 -0.00331 2.58100 R4 2.54971 -0.00176 -0.00292 0.00000 -0.00292 2.54679 R5 2.66640 -0.00085 -0.00310 0.00000 -0.00310 2.66329 R6 1.82599 0.00835 0.01684 0.00000 0.01684 1.84283 R7 2.57742 -0.00019 -0.00573 0.00000 -0.00573 2.57169 R8 2.55234 0.00317 0.00689 0.00000 0.00689 2.55923 R9 2.73613 0.00055 -0.00085 0.00000 -0.00085 2.73528 R10 2.49739 0.00485 0.00639 0.00000 0.00639 2.50378 R11 2.59359 -0.00609 -0.01477 0.00000 -0.01477 2.57882 R12 2.46978 0.01746 0.02820 0.00000 0.02820 2.49798 R13 2.47900 -0.00969 -0.01447 0.00000 -0.01447 2.46453 R14 2.62717 -0.00572 -0.00973 0.00000 -0.00973 2.61744 R15 2.19978 -0.00138 -0.00123 0.00000 -0.00123 2.19855 R16 2.04719 -0.00142 -0.00415 0.00000 -0.00415 2.04304 R17 2.04274 0.00001 -0.00039 0.00000 -0.00039 2.04236 R18 2.95300 -0.00188 -0.00332 0.00000 -0.00332 2.94968 R19 2.06733 -0.00151 -0.00539 0.00000 -0.00539 2.06194 R20 2.06726 -0.00232 -0.00699 0.00000 -0.00699 2.06027 R21 2.99183 -0.00598 -0.01895 0.00000 -0.01895 2.97288 R22 2.88646 -0.00031 0.00143 0.00000 0.00143 2.88789 R23 2.91605 -0.00159 -0.00471 0.00000 -0.00471 2.91134 R24 2.86405 -0.00605 -0.01493 0.00000 -0.01493 2.84912 R25 2.06724 -0.00055 -0.00240 0.00000 -0.00240 2.06484 R26 2.06504 -0.00068 -0.00206 0.00000 -0.00206 2.06297 R27 2.06154 0.00153 0.00445 0.00000 0.00445 2.06599 R28 2.06534 -0.00015 -0.00053 0.00000 -0.00053 2.06480 R29 2.61596 -0.00977 -0.02070 0.00000 -0.02070 2.59527 R30 2.04800 -0.00276 -0.00750 0.00000 -0.00750 2.04050 R31 2.79756 -0.00664 -0.01510 0.00000 -0.01510 2.78246 R32 2.67901 0.01275 0.02846 0.00000 0.02846 2.70747 R33 2.65007 0.00343 0.00625 0.00000 0.00625 2.65633 R34 2.66001 -0.00113 -0.00446 0.00000 -0.00446 2.65555 R35 2.60772 0.00752 0.01484 0.00000 0.01484 2.62256 R36 2.04792 0.00105 0.00238 0.00000 0.00238 2.05030 R37 2.62396 0.01567 0.03204 0.00000 0.03204 2.65600 R38 2.04308 0.00255 0.00643 0.00000 0.00643 2.04951 R39 2.62824 0.01305 0.02570 0.00000 0.02570 2.65394 R40 2.62551 0.00047 -0.00090 0.00000 -0.00090 2.62461 R41 2.04781 0.00067 0.00172 0.00000 0.00172 2.04953 R42 2.04861 -0.00031 -0.00109 0.00000 -0.00109 2.04752 R43 2.64807 -0.00294 -0.00625 0.00000 -0.00625 2.64181 R44 2.65291 -0.00628 -0.01051 0.00000 -0.01051 2.64240 R45 2.63246 -0.00291 -0.00653 0.00000 -0.00653 2.62593 R46 2.04935 -0.00245 -0.00571 0.00000 -0.00571 2.04364 R47 2.63277 -0.00369 -0.00668 0.00000 -0.00668 2.62609 R48 2.64593 -0.00495 -0.01053 0.00000 -0.01053 2.63539 R49 2.04865 -0.00034 -0.00086 0.00000 -0.00086 2.04779 R50 2.62402 -0.00156 -0.00200 0.00000 -0.00200 2.62202 R51 2.04732 0.00035 0.00109 0.00000 0.00109 2.04841 A1 1.56180 -0.00301 -0.00549 0.00000 -0.00549 1.55631 A2 1.86522 0.00126 0.00283 0.00000 0.00283 1.86805 A3 1.92888 -0.00834 -0.01684 0.00000 -0.01684 1.91205 A4 2.09267 0.00455 0.00930 0.00000 0.00930 2.10197 A5 2.25755 0.00379 0.00727 0.00000 0.00727 2.26482 A6 1.76249 0.01031 0.02050 0.00000 0.02050 1.78299 A7 1.78812 -0.00098 -0.00161 0.00000 -0.00161 1.78651 A8 1.97152 -0.00182 -0.00420 0.00000 -0.00420 1.96732 A9 2.02069 -0.00336 -0.00649 0.00000 -0.00649 2.01421 A10 2.11605 0.00249 0.00500 0.00000 0.00500 2.12105 A11 2.14641 0.00087 0.00149 0.00000 0.00149 2.14790 A12 1.92457 0.00236 0.00436 0.00000 0.00436 1.92894 A13 2.14687 -0.00202 -0.00456 0.00000 -0.00456 2.14231 A14 2.21171 -0.00034 0.00022 0.00000 0.00022 2.21193 A15 1.95737 -0.00046 -0.00236 0.00000 -0.00236 1.95501 A16 1.90870 0.00044 0.00037 0.00000 0.00037 1.90907 A17 1.85340 0.00062 0.00359 0.00000 0.00359 1.85699 A18 1.92415 -0.00027 -0.00017 0.00000 -0.00017 1.92397 A19 1.91745 -0.00029 -0.00163 0.00000 -0.00163 1.91582 A20 1.90084 0.00001 0.00039 0.00000 0.00039 1.90123 A21 1.92074 -0.00065 -0.00239 0.00000 -0.00239 1.91836 A22 1.92531 -0.00059 -0.00027 0.00000 -0.00027 1.92504 A23 1.86239 0.00210 0.00539 0.00000 0.00539 1.86778 A24 1.91209 0.00095 0.00432 0.00000 0.00432 1.91641 A25 1.91071 -0.00058 -0.00367 0.00000 -0.00367 1.90705 A26 1.93211 -0.00124 -0.00349 0.00000 -0.00349 1.92862 A27 1.93670 0.00061 0.00133 0.00000 0.00133 1.93803 A28 1.93276 -0.00220 -0.00646 0.00000 -0.00646 1.92630 A29 1.88454 0.00035 0.00022 0.00000 0.00022 1.88476 A30 1.91083 0.00107 0.00418 0.00000 0.00418 1.91501 A31 1.90520 -0.00031 0.00102 0.00000 0.00102 1.90622 A32 1.89294 0.00047 -0.00033 0.00000 -0.00033 1.89261 A33 1.91594 -0.00017 -0.00080 0.00000 -0.00080 1.91514 A34 1.93023 -0.00006 -0.00002 0.00000 -0.00002 1.93021 A35 1.92904 -0.00038 -0.00187 0.00000 -0.00187 1.92716 A36 1.90090 0.00016 0.00121 0.00000 0.00121 1.90211 A37 1.89412 0.00019 0.00022 0.00000 0.00022 1.89434 A38 1.89291 0.00029 0.00133 0.00000 0.00133 1.89425 A39 1.97769 0.00208 0.00329 0.00000 0.00329 1.98098 A40 2.13491 0.00140 0.00411 0.00000 0.00411 2.13902 A41 2.17042 -0.00348 -0.00727 0.00000 -0.00727 2.16315 A42 1.93102 -0.00023 0.00065 0.00000 0.00065 1.93167 A43 2.11048 0.00009 -0.00048 0.00000 -0.00048 2.11000 A44 2.24135 0.00014 -0.00012 0.00000 -0.00012 2.24122 A45 1.98265 0.00297 0.00576 0.00000 0.00576 1.98841 A46 2.08894 -0.00218 -0.00502 0.00000 -0.00502 2.08392 A47 2.21149 -0.00079 -0.00068 0.00000 -0.00068 2.21080 A48 2.11933 -0.00090 -0.00103 0.00000 -0.00103 2.11831 A49 2.10145 -0.00326 -0.00801 0.00000 -0.00801 2.09344 A50 2.06240 0.00415 0.00904 0.00000 0.00904 2.07144 A51 2.11270 -0.00080 -0.00232 0.00000 -0.00232 2.11038 A52 2.09557 0.00017 0.00085 0.00000 0.00085 2.09641 A53 2.07478 0.00064 0.00142 0.00000 0.00142 2.07621 A54 2.09753 -0.00199 -0.00399 0.00000 -0.00399 2.09354 A55 2.09987 0.00058 0.00130 0.00000 0.00130 2.10117 A56 2.08575 0.00141 0.00268 0.00000 0.00268 2.08843 A57 2.09198 0.00194 0.00418 0.00000 0.00418 2.09616 A58 2.09680 0.00136 0.00293 0.00000 0.00293 2.09973 A59 2.09441 -0.00329 -0.00711 0.00000 -0.00711 2.08730 A60 2.09392 0.00035 0.00092 0.00000 0.00092 2.09484 A61 2.08765 0.00048 0.00103 0.00000 0.00103 2.08867 A62 2.10161 -0.00082 -0.00194 0.00000 -0.00194 2.09967 A63 2.10533 0.00159 0.00348 0.00000 0.00348 2.10881 A64 2.08254 -0.00098 -0.00186 0.00000 -0.00186 2.08068 A65 2.09531 -0.00061 -0.00163 0.00000 -0.00163 2.09367 A66 2.08964 0.00622 0.01485 0.00000 0.01485 2.10449 A67 2.14770 -0.00571 -0.01284 0.00000 -0.01284 2.13486 A68 2.04534 -0.00051 -0.00204 0.00000 -0.00204 2.04330 A69 2.09365 -0.00047 -0.00072 0.00000 -0.00072 2.09294 A70 2.08971 0.00034 0.00035 0.00000 0.00035 2.09006 A71 2.09976 0.00013 0.00036 0.00000 0.00036 2.10012 A72 2.07230 -0.00022 -0.00054 0.00000 -0.00054 2.07176 A73 2.07622 -0.00049 -0.00171 0.00000 -0.00171 2.07451 A74 2.13466 0.00071 0.00226 0.00000 0.00226 2.13692 A75 2.06468 -0.00044 -0.00091 0.00000 -0.00091 2.06377 A76 2.09420 0.00031 0.00023 0.00000 0.00023 2.09443 A77 2.12431 0.00013 0.00068 0.00000 0.00068 2.12499 A78 2.08095 -0.00047 -0.00173 0.00000 -0.00173 2.07922 A79 2.12506 0.00009 0.00058 0.00000 0.00058 2.12564 A80 2.07717 0.00038 0.00116 0.00000 0.00116 2.07833 A81 2.08891 -0.00327 -0.00661 0.00000 -0.00661 2.08230 A82 2.04713 0.00209 0.00349 0.00000 0.00349 2.05062 A83 2.14709 0.00118 0.00314 0.00000 0.00314 2.15023 A84 3.14034 -0.00009 -0.00071 0.00000 -0.00071 3.13963 A85 3.14950 -0.00031 -0.00499 0.00000 -0.00499 3.14451 D1 0.00141 -0.00012 -0.00179 0.00000 -0.00179 -0.00038 D2 3.12429 0.00011 0.00804 0.00000 0.00804 3.13233 D3 0.00670 0.00007 0.00071 0.00000 0.00071 0.00741 D4 -3.10912 -0.00004 -0.00107 0.00000 -0.00107 -3.11019 D5 1.17011 -0.00006 -0.00466 0.00000 -0.00466 1.16546 D6 -0.94171 -0.00044 -0.00831 0.00000 -0.00831 -0.95003 D7 -3.04150 0.00012 -0.00721 0.00000 -0.00721 -3.04871 D8 0.00389 0.00035 0.00700 0.00000 0.00700 0.01089 D9 3.05739 0.00043 0.00443 0.00000 0.00443 3.06182 D10 -0.00563 -0.00038 -0.00763 0.00000 -0.00763 -0.01325 D11 3.12867 0.00002 -0.00001 0.00000 -0.00001 3.12866 D12 -3.04843 -0.00042 -0.00468 0.00000 -0.00468 -3.05311 D13 0.08587 -0.00002 0.00293 0.00000 0.00293 0.08880 D14 -1.59594 0.00032 0.01110 0.00000 0.01110 -1.58484 D15 2.54715 0.00066 0.01265 0.00000 0.01265 2.55981 D16 0.49866 0.00009 0.01004 0.00000 0.01004 0.50870 D17 1.43890 -0.00025 0.00663 0.00000 0.00663 1.44553 D18 -0.70120 0.00009 0.00819 0.00000 0.00819 -0.69301 D19 -2.74969 -0.00048 0.00557 0.00000 0.00557 -2.74412 D20 -0.00109 -0.00020 -0.00440 0.00000 -0.00440 -0.00549 D21 3.13148 -0.00018 -0.00274 0.00000 -0.00274 3.12873 D22 -0.00211 -0.00002 0.00003 0.00000 0.00003 -0.00208 D23 -3.13450 -0.00006 -0.00168 0.00000 -0.00168 -3.13618 D24 0.00449 0.00026 0.00460 0.00000 0.00460 0.00909 D25 -3.12947 -0.00015 -0.00337 0.00000 -0.00337 -3.13284 D26 -0.00922 0.00014 0.00242 0.00000 0.00242 -0.00680 D27 -3.13166 -0.00015 -0.00772 0.00000 -0.00772 -3.13937 D28 0.01468 -0.00006 -0.00182 0.00000 -0.00182 0.01286 D29 3.14143 0.00003 0.00280 0.00000 0.00280 -3.13896 D30 0.90405 0.00086 0.00314 0.00000 0.00314 0.90719 D31 3.02379 0.00032 0.00406 0.00000 0.00406 3.02785 D32 -1.13762 -0.00097 0.00015 0.00000 0.00015 -1.13748 D33 3.03537 0.00092 0.00186 0.00000 0.00186 3.03723 D34 -1.12808 0.00038 0.00278 0.00000 0.00278 -1.12530 D35 0.99370 -0.00091 -0.00113 0.00000 -0.00113 0.99257 D36 -1.15283 0.00057 0.00120 0.00000 0.00120 -1.15162 D37 0.96691 0.00004 0.00212 0.00000 0.00212 0.96903 D38 3.08869 -0.00126 -0.00179 0.00000 -0.00179 3.08689 D39 -1.01941 -0.00076 0.00067 0.00000 0.00067 -1.01873 D40 1.10645 -0.00049 0.00246 0.00000 0.00246 1.10891 D41 -3.10669 -0.00097 -0.00151 0.00000 -0.00151 -3.10820 D42 -3.13639 -0.00019 0.00101 0.00000 0.00101 -3.13538 D43 -1.01053 0.00008 0.00279 0.00000 0.00279 -1.00774 D44 1.05951 -0.00039 -0.00117 0.00000 -0.00117 1.05834 D45 1.03794 0.00070 0.00500 0.00000 0.00500 1.04294 D46 -3.11939 0.00097 0.00678 0.00000 0.00678 -3.11260 D47 -1.04934 0.00050 0.00282 0.00000 0.00282 -1.04652 D48 -0.03520 -0.00019 0.00049 0.00000 0.00049 -0.03472 D49 3.14153 -0.00019 0.00137 0.00000 0.00137 -3.14029 D50 2.04290 -0.00007 -0.00126 0.00000 -0.00126 2.04164 D51 -1.06355 -0.00007 -0.00038 0.00000 -0.00038 -1.06393 D52 -2.13061 -0.00005 -0.00049 0.00000 -0.00049 -2.13111 D53 1.04612 -0.00005 0.00039 0.00000 0.00039 1.04651 D54 0.99911 -0.00080 -0.00248 0.00000 -0.00248 0.99663 D55 3.09706 -0.00075 -0.00151 0.00000 -0.00151 3.09555 D56 -1.08966 -0.00068 -0.00108 0.00000 -0.00108 -1.09074 D57 -1.13951 0.00084 0.00193 0.00000 0.00193 -1.13757 D58 0.95844 0.00089 0.00291 0.00000 0.00291 0.96134 D59 3.05490 0.00096 0.00334 0.00000 0.00334 3.05824 D60 3.07400 -0.00019 -0.00075 0.00000 -0.00075 3.07325 D61 -1.11124 -0.00014 0.00022 0.00000 0.00022 -1.11102 D62 0.98522 -0.00007 0.00065 0.00000 0.00065 0.98588 D63 2.36249 -0.00024 -0.00656 0.00000 -0.00656 2.35593 D64 -0.79991 0.00008 0.00444 0.00000 0.00444 -0.79548 D65 -1.77972 -0.00020 -0.00636 0.00000 -0.00636 -1.78608 D66 1.34106 0.00012 0.00464 0.00000 0.00464 1.34570 D67 0.29755 0.00032 -0.00289 0.00000 -0.00289 0.29466 D68 -2.86485 0.00064 0.00811 0.00000 0.00811 -2.85675 D69 -0.01325 -0.00004 0.00039 0.00000 0.00039 -0.01286 D70 -3.13876 -0.00012 -0.00459 0.00000 -0.00459 3.13984 D71 3.10012 0.00008 0.00234 0.00000 0.00234 3.10246 D72 -0.02539 -0.00001 -0.00264 0.00000 -0.00264 -0.02803 D73 2.89462 -0.00004 -0.01108 0.00000 -0.01108 2.88353 D74 -0.24959 0.00003 -0.00904 0.00000 -0.00904 -0.25862 D75 -0.26394 0.00009 -0.00577 0.00000 -0.00577 -0.26971 D76 2.87504 0.00016 -0.00372 0.00000 -0.00372 2.87132 D77 3.12519 0.00009 0.00392 0.00000 0.00392 3.12911 D78 -0.03412 0.00002 0.00066 0.00000 0.00066 -0.03346 D79 -0.01385 0.00003 0.00192 0.00000 0.00192 -0.01192 D80 3.11002 -0.00003 -0.00133 0.00000 -0.00133 3.10869 D81 -3.13020 -0.00004 -0.00208 0.00000 -0.00208 -3.13228 D82 0.00613 -0.00004 -0.00323 0.00000 -0.00323 0.00290 D83 0.00887 0.00002 -0.00010 0.00000 -0.00010 0.00877 D84 -3.13799 0.00002 -0.00125 0.00000 -0.00125 -3.13924 D85 0.00847 -0.00008 -0.00208 0.00000 -0.00208 0.00639 D86 3.14122 -0.00008 -0.00312 0.00000 -0.00312 3.13809 D87 -3.11561 -0.00001 0.00115 0.00000 0.00115 -3.11446 D88 0.01714 -0.00001 0.00010 0.00000 0.00010 0.01724 D89 -3.14075 -0.00001 -0.00121 0.00000 -0.00121 3.14122 D90 0.00219 0.00001 0.00025 0.00000 0.00025 0.00244 D91 0.00962 -0.00000 -0.00017 0.00000 -0.00017 0.00945 D92 -3.13063 0.00001 0.00129 0.00000 0.00129 -3.12933 D93 3.13587 0.00005 0.00299 0.00000 0.00299 3.13886 D94 -0.00268 0.00002 0.00187 0.00000 0.00187 -0.00081 D95 -0.00708 0.00004 0.00153 0.00000 0.00153 -0.00555 D96 3.13756 0.00000 0.00041 0.00000 0.00041 3.13796 D97 0.00141 -0.00003 -0.00155 0.00000 -0.00155 -0.00014 D98 -3.13488 -0.00003 -0.00039 0.00000 -0.00039 -3.13527 D99 3.13994 0.00001 -0.00041 0.00000 -0.00041 3.13953 D100 0.00365 0.00001 0.00075 0.00000 0.00075 0.00440 D101 -3.10960 0.00014 0.00107 0.00000 0.00107 -3.10853 D102 0.01981 0.00011 0.00088 0.00000 0.00088 0.02069 D103 -0.00111 0.00002 -0.00001 0.00000 -0.00001 -0.00112 D104 3.12829 -0.00001 -0.00019 0.00000 -0.00019 3.12810 D105 -0.02307 -0.00005 -0.00268 0.00000 -0.00268 -0.02575 D106 3.10714 0.00009 -0.00112 0.00000 -0.00112 3.10602 D107 -3.13036 -0.00019 -0.00215 0.00000 -0.00215 -3.13251 D108 -0.00015 -0.00004 -0.00060 0.00000 -0.00060 -0.00074 D109 -3.14159 -0.00001 0.00044 0.00000 0.00044 -3.14115 D110 0.00168 0.00001 0.00061 0.00000 0.00061 0.00229 D111 0.01227 0.00003 0.00063 0.00000 0.00063 0.01289 D112 -3.12766 0.00004 0.00080 0.00000 0.00080 -3.12686 D113 -3.14083 -0.00001 -0.00044 0.00000 -0.00044 -3.14126 D114 -0.00123 0.00001 -0.00039 0.00000 -0.00039 -0.00162 D115 -0.00090 -0.00002 -0.00061 0.00000 -0.00061 -0.00152 D116 3.13869 -0.00000 -0.00056 0.00000 -0.00056 3.13813 D117 -0.00037 0.00000 0.00001 0.00000 0.00001 -0.00035 D118 3.14044 0.00005 0.00079 0.00000 0.00079 3.14122 D119 -3.13993 -0.00002 -0.00004 0.00000 -0.00004 -3.13997 D120 0.00088 0.00004 0.00073 0.00000 0.00073 0.00161 D121 3.13136 0.00014 0.00207 0.00000 0.00207 3.13343 D122 0.00090 0.00003 0.00060 0.00000 0.00060 0.00150 D123 -0.00946 0.00009 0.00132 0.00000 0.00132 -0.00814 D124 -3.13993 -0.00002 -0.00015 0.00000 -0.00015 -3.14008 Item Value Threshold Converged? Maximum Force 0.017460 0.000002 NO RMS Force 0.002815 0.000001 NO Maximum Displacement 0.129527 0.000006 NO RMS Displacement 0.033058 0.000004 NO Predicted change in Energy=-8.507209D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012833 7.924368 6.660135 2 9 0 -2.047348 10.794586 2.836740 3 9 0 2.376555 9.523803 -0.064617 4 8 0 1.081048 8.395019 4.428880 5 7 0 1.118282 11.148978 5.103246 6 7 0 2.119158 10.854326 5.976990 7 7 0 2.779796 12.463121 4.512576 8 7 0 -0.512583 7.355222 6.483320 9 7 0 3.788982 4.319991 12.032119 10 6 0 3.084700 11.670578 5.580838 11 6 0 1.538755 12.101065 4.236742 12 6 0 -0.117574 10.395738 5.122928 13 6 0 -0.068497 9.165839 4.163056 14 6 0 -1.364868 8.293863 4.347398 15 6 0 -1.341898 7.065301 3.418098 16 6 0 -1.496071 7.845191 5.780788 17 6 0 -2.218982 7.247923 8.040332 18 6 0 -0.892238 7.016370 7.771545 19 6 0 2.999897 4.781356 11.312371 20 6 0 0.106387 6.451578 8.694454 21 6 0 -0.134392 6.378023 10.077391 22 6 0 0.807490 5.830366 10.936991 23 6 0 2.025051 5.346965 10.427791 24 6 0 2.280112 5.425292 9.048963 25 6 0 1.329649 5.971743 8.196314 26 6 0 0.045848 9.656478 2.720279 27 6 0 1.172537 9.349260 1.951805 28 6 0 1.280194 9.835468 0.654517 29 6 0 0.300892 10.631968 0.073373 30 6 0 -0.828027 10.946896 0.829179 31 6 0 -0.932510 10.457536 2.123322 32 1 0 4.041252 11.700805 6.083765 33 1 0 0.914546 12.485593 3.442663 34 1 0 0.968407 8.011561 5.318404 35 1 0 -2.228175 8.916154 4.099646 36 1 0 -2.765643 7.040922 8.948213 37 1 0 -1.058008 6.769489 10.490731 38 1 0 0.614161 5.780847 12.003026 39 1 0 3.220636 5.055746 8.655091 40 1 0 1.525136 6.026269 7.131989 41 1 0 1.961836 8.743135 2.375065 42 1 0 0.426964 10.992418 -0.940762 43 1 0 -1.626503 11.563819 0.433149 44 1 0 -0.946160 11.052340 4.852963 45 1 0 -0.255043 10.056693 6.149957 46 1 0 -0.444961 6.473761 3.611353 47 1 0 -2.223071 6.440140 3.585312 48 1 0 -1.332253 7.379106 2.371529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877362 0.000000 3 F 8.765044 5.440927 0.000000 4 O 4.686137 4.252022 4.810822 0.000000 5 N 5.467003 3.909457 5.561587 2.835568 0.000000 6 N 5.948837 5.217711 6.191733 3.085856 1.360882 7 N 7.665954 5.375291 5.454621 4.409332 2.199203 8 N 2.570300 5.242354 7.478325 2.800279 4.353954 9 N 9.386929 12.670364 13.244079 9.041460 10.088458 10 C 7.237325 5.885181 6.081224 4.008854 2.089727 11 C 6.635856 4.065345 5.083884 3.739142 1.354287 12 C 4.105265 3.018238 5.821647 2.433367 1.447445 13 C 4.055338 2.885790 4.896901 1.409355 2.495044 14 C 2.863751 3.000246 5.914125 2.449363 3.858630 15 C 3.747109 3.839687 5.656892 2.942873 5.056543 16 C 1.755018 4.203600 7.209975 2.961674 4.267191 17 C 1.729948 6.299654 9.591079 5.024800 5.914562 18 C 2.560588 6.321509 8.853116 4.119216 5.314175 19 C 8.226466 11.552919 12.341605 8.007683 9.090672 20 C 4.004635 7.603493 9.555812 4.787697 5.998856 21 C 4.728027 8.694392 10.911513 6.119742 7.005235 22 C 6.105015 9.920063 11.710629 7.000557 7.900431 23 C 6.798420 10.192402 11.298679 6.794756 7.926939 24 C 6.321957 9.281592 9.993220 5.621584 7.048342 25 C 5.002973 7.961718 9.052963 4.486383 6.034527 26 C 5.279981 2.385439 3.633930 2.362676 3.009352 27 C 6.458794 3.638645 2.355012 2.656097 3.629533 28 C 7.625603 4.093231 1.347701 4.044795 4.641412 29 C 7.854763 3.629997 2.357000 4.958127 5.122016 30 C 6.921640 2.353772 3.618482 4.807753 4.700702 31 C 5.597085 1.365809 4.075395 3.691069 3.682905 32 H 8.022081 6.959558 6.731505 4.735997 3.132041 33 H 6.825042 3.464025 4.817747 4.211074 2.141397 34 H 4.202156 4.795692 5.765992 0.975182 3.148355 35 H 2.855772 2.270712 6.238098 3.366146 4.146262 36 H 2.465132 7.208053 10.669489 6.087280 6.837015 37 H 4.452926 8.704238 11.436688 6.630531 7.276067 38 H 6.804135 10.781559 12.757107 8.026180 8.756594 39 H 7.145976 9.723124 9.834089 5.795639 7.359549 40 H 4.941517 7.344974 8.046664 3.621462 5.524805 41 H 6.616611 4.527158 2.594896 2.261665 3.733984 42 H 8.889250 4.520053 2.593331 6.000614 6.085430 43 H 7.344581 2.558531 4.520388 5.773906 5.432840 44 H 4.161876 2.311754 6.128577 3.369091 2.081803 45 H 3.523138 3.838521 6.769801 2.740147 2.043211 46 H 4.241851 4.673029 5.547654 2.586173 5.150450 47 H 3.504454 4.421813 6.632309 3.930695 5.970085 48 H 4.638298 3.520410 4.928467 3.329985 5.261116 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407511 6.388601 0.000000 9 N 9.063688 11.129805 7.648873 0.000000 10 C 1.324943 1.364652 5.690098 9.805415 0.000000 11 C 2.218036 1.321874 5.637209 11.241731 2.093288 12 C 2.437764 3.611282 3.354316 9.995639 3.476989 13 C 3.305628 4.371157 2.976436 10.014217 4.269248 14 C 4.620603 5.881177 2.483868 10.070192 5.720335 15 C 5.734417 6.879150 3.188637 10.395384 6.743945 16 C 4.707788 6.420022 1.304174 8.912797 5.971351 17 C 6.006911 8.039350 2.312487 7.784778 7.330622 18 C 5.197965 7.332926 1.385092 6.880173 6.502067 19 C 8.131603 10.261344 6.502464 1.163422 8.962089 20 C 5.551581 7.795760 2.467551 5.407881 6.767785 21 C 6.475265 8.745746 3.743700 4.842450 7.654585 22 C 7.180687 9.442275 4.889066 3.517077 8.245128 23 C 7.081632 9.284346 5.102110 2.596150 8.037654 24 C 6.239979 8.388059 4.255150 3.521022 7.188801 25 C 5.421102 7.603345 2.870920 4.846649 6.511347 26 C 4.042229 4.308602 4.446134 11.366596 4.634007 27 C 4.400390 4.340157 5.229766 11.565123 4.713255 28 C 5.483671 4.902855 6.583359 12.890474 5.558103 29 C 6.181280 5.404129 7.244738 13.964936 6.257833 30 C 5.932488 5.374266 6.705888 13.810811 6.197694 31 C 4.931620 4.848930 5.367521 12.575619 5.437266 32 H 2.102944 2.154305 6.307230 9.482772 1.081129 33 H 3.245756 2.150436 6.132128 12.195006 3.153666 34 H 3.136762 4.873077 1.995280 8.164392 4.235088 35 H 5.116662 6.150712 3.325909 10.966085 6.165015 36 H 6.872517 8.934596 3.354215 7.738027 8.185318 37 H 6.866887 9.104094 4.086552 5.645285 8.080207 38 H 8.019870 10.268866 5.849390 3.494916 9.057427 39 H 6.481435 8.498469 4.892964 3.502666 7.295581 40 H 4.999702 7.061768 2.517774 5.661065 6.057766 41 H 4.178007 4.367644 4.992676 10.777818 4.484165 42 H 7.123052 6.118634 8.320393 14.970641 7.074937 43 H 6.728115 6.071733 7.453703 14.708386 6.978935 44 H 3.270905 3.998615 4.063833 10.921830 4.142445 45 H 2.510570 4.205016 2.734119 9.157714 3.752652 46 H 5.600026 6.861757 3.004953 9.668210 6.583638 47 H 6.637779 7.884466 3.487349 10.582456 7.714405 48 H 6.081837 6.880425 4.192763 11.353952 6.944485 11 12 13 14 15 11 C 0.000000 12 C 2.537103 0.000000 13 C 3.347273 1.560901 0.000000 14 C 4.789369 2.564189 1.573182 0.000000 15 C 5.858947 3.936651 2.566860 1.540614 0.000000 16 C 5.450386 2.972932 2.529651 1.507690 2.492850 17 C 7.220863 4.778693 4.830761 3.932081 4.708256 18 C 6.652719 4.362958 4.280181 3.685125 4.376881 19 C 10.284823 8.919031 8.930366 8.938665 9.294468 20 C 7.337545 5.325632 5.285013 4.945250 5.505826 21 C 8.346604 6.378794 6.538778 6.165820 6.802691 22 C 9.205963 7.449946 7.601245 7.362792 7.916988 23 C 9.175153 7.630368 7.629786 7.559560 7.963970 24 C 8.262749 6.772591 6.586330 6.604491 6.893129 25 C 7.300035 5.577803 5.331438 5.240880 5.582507 26 C 3.241055 2.519113 1.528204 2.548402 3.021091 27 C 3.595481 3.579878 2.542330 3.645704 3.699848 28 C 4.246424 4.715331 3.818012 4.796902 4.710262 29 C 4.585215 5.072369 4.360217 5.148668 5.158203 30 C 4.306419 4.386889 3.855358 4.438991 4.693969 31 C 3.643472 3.108951 2.564277 3.132878 3.653943 32 H 3.135951 4.463433 5.196654 6.621809 7.587620 33 H 1.080768 2.873335 3.536397 4.856426 5.871261 34 H 4.268410 2.627140 1.934517 2.542975 3.137528 35 H 4.934796 2.773249 2.174988 1.092669 2.162326 36 H 8.144375 5.735840 5.889617 4.969862 5.710500 37 H 8.618657 6.545793 6.838208 6.337067 7.084506 38 H 10.055605 8.316755 8.566757 8.297015 8.898145 39 H 8.484517 7.220479 6.920233 7.075907 7.230568 40 H 6.729471 5.082035 4.605554 4.609561 4.805461 41 H 3.862711 3.821753 2.738220 3.893444 3.849377 42 H 5.410335 6.117261 5.443421 6.201411 6.127869 43 H 4.977431 5.063132 4.699989 5.107094 5.406254 44 H 2.766651 1.091129 2.192065 2.835508 4.255811 45 H 3.325290 1.090246 2.185450 2.754723 4.194369 46 H 5.999399 4.215916 2.773696 2.168125 1.091679 47 H 6.828013 4.737524 3.522132 2.180270 1.093276 48 H 5.832547 4.259779 2.828262 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758816 6.635276 5.716770 0.000000 20 C 3.605478 2.543498 1.472415 4.244471 0.000000 21 C 4.739994 3.041685 2.509730 3.728041 1.405667 22 C 5.996027 4.422628 3.783614 2.459264 2.430314 23 C 6.343033 5.227372 4.284056 1.432732 2.811743 24 C 5.549453 4.957939 3.771887 2.460845 2.429818 25 C 4.162843 3.774353 2.491678 3.730491 1.405259 26 C 3.876209 6.263669 5.776284 10.311027 6.779809 27 C 4.903551 7.279298 6.601140 10.574744 7.415966 28 C 6.160154 8.572624 7.957314 11.920204 8.801654 29 C 6.600742 9.015207 8.588245 12.954898 9.583138 30 C 5.880926 8.223009 7.978069 12.750067 9.107335 31 C 4.529791 6.853294 6.614050 11.494410 7.765744 32 H 6.754221 7.927600 7.009412 8.735074 7.060683 33 H 5.728109 7.641384 7.205281 11.208758 8.040134 34 H 2.512992 4.260456 3.235785 7.105549 3.817635 35 H 2.123482 4.279262 4.344737 9.821033 5.712843 36 H 3.505886 1.079785 2.212418 6.628449 2.942835 37 H 4.851040 2.753400 2.735398 4.592860 2.164139 38 H 6.887005 5.087431 4.658454 2.677260 3.413849 39 H 6.187886 5.896864 4.641167 2.680514 3.412981 40 H 3.776495 4.041775 2.689430 4.604381 2.152912 41 H 4.935826 7.197927 6.344245 9.831007 6.973421 42 H 7.666964 10.083765 9.667137 13.976285 10.656424 43 H 6.514788 8.766255 8.664323 13.629485 9.868489 44 H 3.383647 5.123767 4.980971 9.829576 6.085386 45 H 2.562651 3.914048 3.504159 8.066867 4.427410 46 H 2.773464 4.833459 4.219203 8.604473 5.112963 47 H 2.706070 4.527663 4.430316 9.473036 5.615144 48 H 3.444869 5.739236 5.430043 10.269104 6.550525 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056541 9.095801 9.049579 7.933922 6.724015 27 C 8.749941 9.656576 9.412093 8.184981 7.101141 28 C 10.136346 11.045070 10.780461 9.534999 8.474049 29 C 10.879609 11.888239 11.752359 10.563523 9.421158 30 C 10.338527 11.446470 11.473126 10.378511 9.147808 31 C 8.974778 10.105398 10.189667 9.143792 7.881684 32 H 7.856020 8.274846 7.956564 7.160732 6.681153 33 H 9.078672 10.023396 10.049141 9.118290 8.074636 34 H 5.150978 6.029265 5.858533 4.725086 3.545945 35 H 6.823450 8.092382 8.418697 7.550265 6.173359 36 H 2.939041 4.264735 5.292390 5.299061 4.298826 37 H 1.084972 2.135693 3.395997 3.876674 3.406120 38 H 2.150587 1.084555 2.158757 3.410029 3.878069 39 H 3.876540 3.410334 2.157938 1.084567 2.150665 40 H 3.398993 3.877040 3.402011 2.146148 1.083502 41 H 8.325488 9.117199 8.739814 7.459913 6.478211 42 H 11.958572 12.956566 12.793319 11.585407 10.464616 43 H 11.051257 12.211778 12.323798 11.277208 10.013835 44 H 7.057114 8.207296 8.512233 7.725213 6.493825 45 H 5.382556 6.473525 6.758715 6.023382 4.835871 46 H 6.474200 7.459730 7.337196 6.171946 4.941976 47 H 6.820083 7.975169 8.127798 7.152626 5.839740 48 H 7.862401 8.963495 8.961275 7.839305 6.557021 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435900 1.389667 0.000000 30 C 2.450529 2.795530 2.389639 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608526 5.552691 6.370216 7.159435 7.203397 33 H 3.046369 3.482212 3.864016 3.894177 3.497778 34 H 3.210470 3.628374 5.017537 5.901056 5.656545 35 H 2.760781 4.045448 5.002270 5.054807 4.096374 36 H 7.316609 8.353886 9.641766 10.052961 9.215731 37 H 8.362603 9.194771 10.564966 11.193154 10.528494 38 H 10.075361 10.680469 12.069474 12.882086 12.394468 39 H 8.152791 8.219672 9.519465 10.642604 10.599161 40 H 5.901686 6.164487 7.518486 8.516766 8.335188 41 H 2.150438 1.081448 2.148979 3.409430 3.876811 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735114 3.975686 4.905546 4.957452 4.026898 45 H 3.466034 4.490315 5.710144 6.129019 5.425075 46 H 3.341347 3.693088 4.797928 5.510380 5.281683 47 H 4.030025 4.760408 5.691280 6.022916 5.463814 48 H 2.684625 3.214288 3.975766 4.304625 3.919466 31 32 33 34 35 31 C 0.000000 32 H 6.478359 0.000000 33 H 3.043895 4.167445 0.000000 34 H 4.450261 4.861962 4.851625 0.000000 35 H 2.821429 7.141198 4.800960 3.538615 0.000000 36 H 7.849380 8.732318 8.573173 5.297243 5.226276 37 H 9.144997 8.351148 9.286553 5.692282 6.842764 38 H 11.039573 9.045911 10.877668 7.055902 8.965068 39 H 9.438853 7.172303 9.364297 4.994282 8.083586 40 H 7.124808 6.295234 7.463699 2.745983 5.624401 41 H 3.373394 5.179405 4.030208 3.191449 4.534348 42 H 3.394536 7.931510 4.656364 6.953835 6.063526 43 H 2.135925 8.004478 4.045217 6.574025 4.562383 44 H 2.793729 5.177804 2.739596 3.623333 2.602755 45 H 4.102856 4.600612 3.820593 2.524060 3.065592 46 H 4.280468 7.318532 6.165942 2.697491 3.063261 47 H 4.465695 8.553280 6.812671 3.957083 2.528876 48 H 3.114182 7.831496 5.680814 3.791716 2.480239 36 37 38 39 40 36 H 0.000000 37 H 2.317122 0.000000 38 H 4.726812 2.461829 0.000000 39 H 6.313666 4.961178 4.304434 0.000000 40 H 4.768540 4.301878 4.961563 2.477190 0.000000 41 H 8.273624 8.881372 10.163121 7.390543 5.495488 42 H 11.117503 12.276697 13.954826 11.624502 9.541380 43 H 9.708787 11.156332 13.127277 11.552060 9.245093 44 H 6.014404 7.080942 9.019238 8.232709 6.046706 45 H 4.819567 5.503888 7.300466 6.585249 4.514171 46 H 5.847162 6.912967 8.486580 6.394267 4.059114 47 H 5.423654 7.010753 8.907439 7.566581 5.176801 48 H 6.739566 8.146673 9.955336 8.099996 5.714615 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960189 2.535913 0.000000 44 H 4.464174 5.954520 4.501026 0.000000 45 H 4.570536 7.184637 6.069121 1.775147 0.000000 46 H 3.531450 6.473042 6.116021 4.770344 4.395223 47 H 4.927670 6.944873 6.045172 4.950740 4.850773 48 H 3.565334 5.207892 4.621225 4.449633 4.754616 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773161 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319812 0.0727030 0.0650475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2306337788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1719945812 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000067 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000002 Ang= -0.00 deg. B after Tr= 0.021410 -0.001874 0.000755 Rot= 1.000000 0.000015 0.000099 -0.000561 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000230 -0.000000591 -0.000000113 2 9 -0.000000080 -0.000000406 -0.000000193 3 9 0.000000515 0.000000392 0.000000287 4 8 0.000000324 0.000000271 -0.000000704 5 7 -0.000000666 0.000000178 -0.000000114 6 7 0.000000336 0.000000514 0.000000555 7 7 -0.000000046 0.000000381 0.000000006 8 7 0.000000272 0.000000116 -0.000000333 9 7 -0.000000090 0.000000458 0.000000391 10 6 -0.000001167 0.000000153 0.000000792 11 6 -0.000000574 0.000000089 0.000000507 12 6 -0.000000364 0.000000299 -0.000000326 13 6 0.000000002 -0.000000385 0.000000222 14 6 0.000000098 -0.000000417 -0.000000093 15 6 0.000000481 -0.000000461 -0.000000330 16 6 0.000000105 -0.000000416 -0.000000378 17 6 0.000000206 -0.000000417 -0.000000512 18 6 -0.000000778 -0.000000273 0.000000155 19 6 -0.000000205 0.000000172 0.000000397 20 6 -0.000000102 -0.000000089 -0.000000162 21 6 -0.000000134 -0.000000134 -0.000000040 22 6 -0.000000212 -0.000000067 0.000000062 23 6 -0.000000194 0.000000254 0.000000032 24 6 -0.000000049 0.000000276 0.000000191 25 6 0.000000119 -0.000000018 0.000000201 26 6 0.000000340 0.000000341 -0.000000321 27 6 0.000000254 0.000000128 0.000000302 28 6 0.000000438 0.000000273 -0.000000151 29 6 0.000000298 0.000000025 0.000000172 30 6 0.000000391 -0.000000133 -0.000000136 31 6 0.000000200 -0.000000220 -0.000000008 32 1 -0.000000438 0.000000602 0.000000494 33 1 -0.000000552 0.000000250 0.000000123 34 1 0.000000018 0.000000056 0.000000543 35 1 -0.000000025 -0.000000209 -0.000000351 36 1 -0.000000177 -0.000000598 -0.000000333 37 1 -0.000000537 -0.000000202 -0.000000254 38 1 -0.000000406 -0.000000079 0.000000059 39 1 0.000000172 0.000000389 0.000000296 40 1 0.000000138 0.000000161 -0.000000010 41 1 0.000000466 0.000000234 0.000000271 42 1 0.000000524 0.000000163 -0.000000059 43 1 0.000000040 -0.000000137 -0.000000202 44 1 -0.000000190 -0.000000102 -0.000000231 45 1 -0.000000270 -0.000000336 0.000000025 46 1 0.000000648 -0.000000090 -0.000000099 47 1 0.000000488 -0.000000287 -0.000000307 48 1 0.000000611 -0.000000112 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001167 RMS 0.000000336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000526 RMS 0.000000114 Search for a local minimum. Step number 49 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00002 0.00210 0.00295 0.00436 Eigenvalues --- 0.00448 0.00751 0.00901 0.01252 0.01530 Eigenvalues --- 0.01685 0.01760 0.01792 0.01976 0.02015 Eigenvalues --- 0.02067 0.02081 0.02101 0.02109 0.02119 Eigenvalues --- 0.02152 0.02157 0.02162 0.02179 0.02191 Eigenvalues --- 0.02209 0.02216 0.02228 0.02278 0.02306 Eigenvalues --- 0.02425 0.02710 0.03349 0.03992 0.04501 Eigenvalues --- 0.04830 0.05149 0.05373 0.05561 0.05568 Eigenvalues --- 0.05630 0.05871 0.06216 0.06978 0.07112 Eigenvalues --- 0.07694 0.07900 0.08116 0.08892 0.10610 Eigenvalues --- 0.12403 0.13272 0.13663 0.15335 0.15672 Eigenvalues --- 0.15865 0.15948 0.15986 0.16009 0.16016 Eigenvalues --- 0.16042 0.16083 0.16145 0.16461 0.16661 Eigenvalues --- 0.18001 0.18394 0.18842 0.20357 0.20801 Eigenvalues --- 0.21940 0.22249 0.22294 0.22944 0.23141 Eigenvalues --- 0.23605 0.24043 0.24116 0.24551 0.24720 Eigenvalues --- 0.25032 0.25220 0.25422 0.25839 0.25956 Eigenvalues --- 0.26854 0.27665 0.28044 0.28715 0.29740 Eigenvalues --- 0.30831 0.32328 0.32545 0.34030 0.34218 Eigenvalues --- 0.34371 0.34502 0.34741 0.34978 0.35375 Eigenvalues --- 0.35404 0.35467 0.35562 0.35626 0.35757 Eigenvalues --- 0.35884 0.36161 0.36349 0.36703 0.37613 Eigenvalues --- 0.38663 0.39223 0.39604 0.40808 0.42666 Eigenvalues --- 0.43421 0.43733 0.44889 0.45162 0.45763 Eigenvalues --- 0.45867 0.46324 0.46862 0.47494 0.48293 Eigenvalues --- 0.48370 0.49335 0.51180 0.51623 0.52280 Eigenvalues --- 0.54648 0.55032 0.55609 0.57169 0.60607 Eigenvalues --- 0.62059 0.69947 1.30439 RFO step: Lambda=-9.57519700D-08 EMin= 7.32847310D-08 Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.191 Iteration 1 RMS(Cart)= 0.03392607 RMS(Int)= 0.00019586 Iteration 2 RMS(Cart)= 0.00051750 RMS(Int)= 0.00001930 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00000 0.00000 -0.00851 -0.00850 3.30800 R2 3.26913 -0.00000 0.00000 0.00079 0.00081 3.26994 R3 2.58100 0.00000 0.00000 -0.00921 -0.00921 2.57179 R4 2.54679 -0.00000 0.00000 0.00302 0.00302 2.54981 R5 2.66329 -0.00000 0.00000 -0.00384 -0.00384 2.65945 R6 1.84283 0.00000 0.00000 -0.00260 -0.00260 1.84023 R7 2.57169 0.00000 0.00000 -0.00455 -0.00455 2.56714 R8 2.55923 -0.00000 0.00000 -0.00713 -0.00712 2.55212 R9 2.73528 0.00000 0.00000 -0.00015 -0.00015 2.73513 R10 2.50378 -0.00000 0.00000 0.00100 0.00099 2.50477 R11 2.57882 0.00000 0.00000 0.01254 0.01253 2.59135 R12 2.49798 0.00000 0.00000 -0.00266 -0.00266 2.49532 R13 2.46453 0.00000 0.00000 0.00718 0.00717 2.47170 R14 2.61744 0.00000 0.00000 0.00271 0.00270 2.62015 R15 2.19855 0.00000 0.00000 -0.00200 -0.00200 2.19655 R16 2.04304 0.00000 0.00000 0.00727 0.00727 2.05031 R17 2.04236 0.00000 0.00000 -0.01177 -0.01177 2.03059 R18 2.94968 0.00000 0.00000 0.00269 0.00269 2.95237 R19 2.06194 -0.00000 0.00000 -0.00504 -0.00504 2.05689 R20 2.06027 0.00000 0.00000 -0.00052 -0.00052 2.05975 R21 2.97288 0.00000 0.00000 0.00318 0.00318 2.97606 R22 2.88789 0.00000 0.00000 0.00276 0.00276 2.89065 R23 2.91134 0.00000 0.00000 -0.00355 -0.00355 2.90779 R24 2.84912 0.00000 0.00000 -0.00540 -0.00540 2.84372 R25 2.06484 0.00000 0.00000 -0.00130 -0.00130 2.06355 R26 2.06297 0.00000 0.00000 -0.00011 -0.00011 2.06287 R27 2.06599 0.00000 0.00000 0.00265 0.00265 2.06865 R28 2.06480 0.00000 0.00000 -0.00030 -0.00030 2.06450 R29 2.59527 -0.00000 0.00000 0.00780 0.00780 2.60307 R30 2.04050 0.00000 0.00000 0.00588 0.00588 2.04638 R31 2.78246 0.00000 0.00000 -0.00056 -0.00056 2.78190 R32 2.70747 0.00000 0.00000 0.00697 0.00697 2.71444 R33 2.65633 0.00000 0.00000 0.00550 0.00550 2.66182 R34 2.65555 0.00000 0.00000 -0.00289 -0.00289 2.65266 R35 2.62256 0.00000 0.00000 0.00890 0.00891 2.63147 R36 2.05030 0.00000 0.00000 0.00547 0.00547 2.05576 R37 2.65600 0.00000 0.00000 0.00717 0.00718 2.66318 R38 2.04951 0.00000 0.00000 0.00458 0.00458 2.05409 R39 2.65394 0.00000 0.00000 0.00072 0.00072 2.65466 R40 2.62461 0.00000 0.00000 -0.00486 -0.00486 2.61975 R41 2.04953 0.00000 0.00000 -0.00202 -0.00202 2.04751 R42 2.04752 0.00000 0.00000 -0.00021 -0.00021 2.04731 R43 2.64181 0.00000 0.00000 -0.00094 -0.00093 2.64088 R44 2.64240 -0.00000 0.00000 -0.00366 -0.00366 2.63874 R45 2.62593 0.00000 0.00000 0.00255 0.00255 2.62848 R46 2.04364 0.00000 0.00000 -0.00036 -0.00036 2.04328 R47 2.62609 -0.00000 0.00000 0.00518 0.00518 2.63127 R48 2.63539 0.00000 0.00000 0.00029 0.00029 2.63568 R49 2.04779 0.00000 0.00000 0.00257 0.00257 2.05036 R50 2.62202 0.00000 0.00000 -0.00524 -0.00524 2.61678 R51 2.04841 0.00000 0.00000 -0.00128 -0.00128 2.04713 A1 1.55631 0.00000 0.00000 0.00111 0.00109 1.55740 A2 1.86805 -0.00000 0.00000 -0.00809 -0.00809 1.85996 A3 1.91205 -0.00000 0.00000 0.00648 0.00650 1.91855 A4 2.10197 0.00000 0.00000 -0.00491 -0.00492 2.09705 A5 2.26482 -0.00000 0.00000 -0.00161 -0.00163 2.26319 A6 1.78299 -0.00000 0.00000 0.00025 0.00025 1.78324 A7 1.78651 -0.00000 0.00000 0.00120 0.00121 1.78772 A8 1.96732 -0.00000 0.00000 -0.00373 -0.00382 1.96350 A9 2.01421 0.00000 0.00000 -0.00655 -0.00655 2.00766 A10 2.12105 0.00000 0.00000 0.00783 0.00784 2.12889 A11 2.14790 -0.00000 0.00000 -0.00129 -0.00129 2.14661 A12 1.92894 0.00000 0.00000 -0.00148 -0.00154 1.92740 A13 2.14231 -0.00000 0.00000 0.00665 0.00655 2.14887 A14 2.21193 0.00000 0.00000 -0.00518 -0.00527 2.20666 A15 1.95501 0.00000 0.00000 0.00382 0.00381 1.95882 A16 1.90907 -0.00000 0.00000 0.00524 0.00523 1.91430 A17 1.85699 -0.00000 0.00000 -0.00169 -0.00168 1.85531 A18 1.92397 -0.00000 0.00000 0.00027 0.00025 1.92422 A19 1.91582 -0.00000 0.00000 -0.00733 -0.00733 1.90849 A20 1.90123 0.00000 0.00000 -0.00046 -0.00047 1.90077 A21 1.91836 0.00000 0.00000 -0.00001 -0.00003 1.91833 A22 1.92504 0.00000 0.00000 0.00695 0.00695 1.93199 A23 1.86778 -0.00000 0.00000 0.00015 0.00016 1.86794 A24 1.91641 -0.00000 0.00000 -0.00031 -0.00031 1.91610 A25 1.90705 -0.00000 0.00000 0.00615 0.00614 1.91318 A26 1.92862 0.00000 0.00000 -0.01291 -0.01290 1.91572 A27 1.93803 -0.00000 0.00000 -0.00368 -0.00368 1.93436 A28 1.92630 0.00000 0.00000 0.00109 0.00107 1.92736 A29 1.88476 -0.00000 0.00000 0.00581 0.00581 1.89057 A30 1.91501 0.00000 0.00000 -0.00485 -0.00486 1.91015 A31 1.90622 0.00000 0.00000 -0.00024 -0.00023 1.90599 A32 1.89261 -0.00000 0.00000 0.00217 0.00215 1.89477 A33 1.91514 -0.00000 0.00000 0.00396 0.00397 1.91910 A34 1.93021 -0.00000 0.00000 -0.00295 -0.00295 1.92726 A35 1.92716 -0.00000 0.00000 -0.00164 -0.00164 1.92552 A36 1.90211 0.00000 0.00000 -0.00003 -0.00003 1.90209 A37 1.89434 0.00000 0.00000 0.00069 0.00069 1.89503 A38 1.89425 0.00000 0.00000 0.00000 -0.00000 1.89424 A39 1.98098 -0.00000 0.00000 0.00434 0.00429 1.98527 A40 2.13902 0.00000 0.00000 0.00102 0.00104 2.14007 A41 2.16315 -0.00000 0.00000 -0.00532 -0.00530 2.15785 A42 1.93167 0.00000 0.00000 -0.00034 -0.00040 1.93127 A43 2.11000 0.00000 0.00000 0.00355 0.00353 2.11353 A44 2.24122 -0.00000 0.00000 -0.00355 -0.00357 2.23765 A45 1.98841 0.00000 0.00000 -0.00111 -0.00116 1.98724 A46 2.08392 -0.00000 0.00000 0.00013 0.00015 2.08407 A47 2.21080 -0.00000 0.00000 0.00104 0.00106 2.21186 A48 2.11831 -0.00000 0.00000 -0.00162 -0.00162 2.11668 A49 2.09344 0.00000 0.00000 -0.00172 -0.00172 2.09172 A50 2.07144 -0.00000 0.00000 0.00334 0.00334 2.07478 A51 2.11038 0.00000 0.00000 -0.00417 -0.00416 2.10622 A52 2.09641 -0.00000 0.00000 -0.00107 -0.00108 2.09533 A53 2.07621 0.00000 0.00000 0.00515 0.00515 2.08136 A54 2.09354 -0.00000 0.00000 -0.00228 -0.00228 2.09126 A55 2.10117 0.00000 0.00000 -0.00057 -0.00059 2.10059 A56 2.08843 0.00000 0.00000 0.00278 0.00276 2.09119 A57 2.09616 -0.00000 0.00000 0.00094 0.00093 2.09709 A58 2.09973 0.00000 0.00000 -0.00117 -0.00118 2.09855 A59 2.08730 0.00000 0.00000 0.00022 0.00021 2.08751 A60 2.09484 0.00000 0.00000 0.00194 0.00193 2.09678 A61 2.08867 -0.00000 0.00000 -0.00184 -0.00184 2.08684 A62 2.09967 -0.00000 0.00000 -0.00010 -0.00010 2.09957 A63 2.10881 0.00000 0.00000 0.00093 0.00092 2.10973 A64 2.08068 -0.00000 0.00000 -0.00419 -0.00419 2.07650 A65 2.09367 0.00000 0.00000 0.00328 0.00328 2.09696 A66 2.10449 0.00000 0.00000 -0.00359 -0.00365 2.10085 A67 2.13486 -0.00000 0.00000 0.00242 0.00236 2.13722 A68 2.04330 0.00000 0.00000 0.00176 0.00171 2.04501 A69 2.09294 -0.00000 0.00000 -0.00008 -0.00008 2.09286 A70 2.09006 0.00000 0.00000 -0.00004 -0.00004 2.09002 A71 2.10012 0.00000 0.00000 0.00014 0.00014 2.10026 A72 2.07176 0.00000 0.00000 0.00146 0.00146 2.07322 A73 2.07451 0.00000 0.00000 0.00188 0.00188 2.07639 A74 2.13692 -0.00000 0.00000 -0.00335 -0.00335 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1.04294 -0.00000 0.00000 0.01243 0.01241 1.05535 D46 -3.11260 0.00000 0.00000 0.00453 0.00451 -3.10809 D47 -1.04652 0.00000 0.00000 0.01125 0.01124 -1.03528 D48 -0.03472 0.00000 0.00000 0.02823 0.02823 -0.00648 D49 -3.14029 0.00000 0.00000 0.00830 0.00832 -3.13197 D50 2.04164 0.00000 0.00000 0.03165 0.03165 2.07329 D51 -1.06393 0.00000 0.00000 0.01172 0.01174 -1.05220 D52 -2.13111 -0.00000 0.00000 0.02709 0.02706 -2.10404 D53 1.04651 -0.00000 0.00000 0.00716 0.00715 1.05366 D54 0.99663 0.00000 0.00000 0.01122 0.01123 1.00786 D55 3.09555 0.00000 0.00000 0.01187 0.01187 3.10742 D56 -1.09074 0.00000 0.00000 0.00889 0.00890 -1.08184 D57 -1.13757 -0.00000 0.00000 0.01561 0.01560 -1.12197 D58 0.96134 -0.00000 0.00000 0.01625 0.01624 0.97758 D59 3.05824 -0.00000 0.00000 0.01327 0.01327 3.07151 D60 3.07325 -0.00000 0.00000 0.01600 0.01600 3.08924 D61 -1.11102 0.00000 0.00000 0.01664 0.01664 -1.09438 D62 0.98588 -0.00000 0.00000 0.01367 0.01367 0.99955 D63 2.35593 -0.00000 0.00000 0.00254 0.00254 2.35847 D64 -0.79548 0.00000 0.00000 0.00794 0.00794 -0.78754 D65 -1.78608 -0.00000 0.00000 -0.00461 -0.00461 -1.79070 D66 1.34570 -0.00000 0.00000 0.00079 0.00079 1.34648 D67 0.29466 -0.00000 0.00000 -0.00644 -0.00644 0.28822 D68 -2.85675 0.00000 0.00000 -0.00104 -0.00104 -2.85779 D69 -0.01286 0.00000 0.00000 0.01762 0.01765 0.00479 D70 3.13984 0.00000 0.00000 0.01083 0.01086 -3.13249 D71 3.10246 0.00000 0.00000 0.00280 0.00283 3.10529 D72 -0.02803 -0.00000 0.00000 -0.00399 -0.00396 -0.03199 D73 2.88353 -0.00000 0.00000 -0.03917 -0.03917 2.84436 D74 -0.25862 -0.00000 0.00000 -0.03666 -0.03666 -0.29529 D75 -0.26971 -0.00000 0.00000 -0.03206 -0.03205 -0.30176 D76 2.87132 -0.00000 0.00000 -0.02954 -0.02954 2.84178 D77 3.12911 0.00000 0.00000 -0.00082 -0.00083 3.12829 D78 -0.03346 -0.00000 0.00000 -0.00546 -0.00545 -0.03891 D79 -0.01192 -0.00000 0.00000 -0.00331 -0.00331 -0.01524 D80 3.10869 -0.00000 0.00000 -0.00794 -0.00794 3.10075 D81 -3.13228 -0.00000 0.00000 -0.00357 -0.00357 -3.13585 D82 0.00290 -0.00000 0.00000 0.00001 0.00000 0.00290 D83 0.00877 -0.00000 0.00000 -0.00113 -0.00112 0.00765 D84 -3.13924 -0.00000 0.00000 0.00245 0.00245 -3.13679 D85 0.00639 0.00000 0.00000 0.00513 0.00512 0.01152 D86 3.13809 -0.00000 0.00000 -0.00344 -0.00344 3.13465 D87 -3.11446 0.00000 0.00000 0.00978 0.00978 -3.10468 D88 0.01724 0.00000 0.00000 0.00121 0.00122 0.01846 D89 3.14122 -0.00000 0.00000 -0.00871 -0.00872 3.13250 D90 0.00244 -0.00000 0.00000 -0.00255 -0.00255 -0.00011 D91 0.00945 -0.00000 0.00000 -0.00019 -0.00019 0.00927 D92 -3.12933 0.00000 0.00000 0.00598 0.00598 -3.12335 D93 3.13886 0.00000 0.00000 0.00430 0.00430 -3.14002 D94 -0.00081 0.00000 0.00000 0.00505 0.00504 0.00423 D95 -0.00555 -0.00000 0.00000 -0.00187 -0.00187 -0.00742 D96 3.13796 -0.00000 0.00000 -0.00113 -0.00113 3.13684 D97 -0.00014 0.00000 0.00000 0.00372 0.00372 0.00358 D98 -3.13527 0.00000 0.00000 0.00014 0.00014 -3.13513 D99 3.13953 0.00000 0.00000 0.00297 0.00297 -3.14069 D100 0.00440 0.00000 0.00000 -0.00061 -0.00062 0.00378 D101 -3.10853 -0.00000 0.00000 -0.01166 -0.01165 -3.12017 D102 0.02069 -0.00000 0.00000 -0.00952 -0.00950 0.01119 D103 -0.00112 0.00000 0.00000 0.00727 0.00726 0.00614 D104 3.12810 0.00000 0.00000 0.00941 0.00941 3.13751 D105 -0.02575 -0.00000 0.00000 0.00788 0.00791 -0.01784 D106 3.10602 -0.00000 0.00000 0.00499 0.00502 3.11104 D107 -3.13251 -0.00000 0.00000 -0.01128 -0.01130 3.13938 D108 -0.00074 -0.00000 0.00000 -0.01417 -0.01419 -0.01493 D109 -3.14115 0.00000 0.00000 0.00127 0.00127 -3.13987 D110 0.00229 0.00000 0.00000 0.00372 0.00372 0.00601 D111 0.01289 0.00000 0.00000 -0.00089 -0.00088 0.01201 D112 -3.12686 0.00000 0.00000 0.00156 0.00157 -3.12529 D113 -3.14126 -0.00000 0.00000 -0.00589 -0.00588 3.13604 D114 -0.00162 -0.00000 0.00000 -0.00250 -0.00250 -0.00412 D115 -0.00152 -0.00000 0.00000 -0.00834 -0.00834 -0.00986 D116 3.13813 -0.00000 0.00000 -0.00496 -0.00496 3.13318 D117 -0.00035 -0.00000 0.00000 0.00171 0.00172 0.00136 D118 3.14122 0.00000 0.00000 0.00427 0.00428 -3.13769 D119 -3.13997 0.00000 0.00000 -0.00173 -0.00173 3.14149 D120 0.00161 0.00000 0.00000 0.00083 0.00083 0.00244 D121 3.13343 0.00000 0.00000 0.00693 0.00694 3.14037 D122 0.00150 0.00000 0.00000 0.00976 0.00976 0.01126 D123 -0.00814 0.00000 0.00000 0.00444 0.00444 -0.00370 D124 -3.14008 0.00000 0.00000 0.00727 0.00727 -3.13281 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.170436 0.000006 NO RMS Displacement 0.033888 0.000004 NO Predicted change in Energy=-1.315860D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.005009 7.929374 6.646064 2 9 0 -2.026089 10.812379 2.848504 3 9 0 2.340151 9.454362 -0.096621 4 8 0 1.105907 8.416654 4.434033 5 7 0 1.117899 11.182353 5.104023 6 7 0 2.123659 10.902967 5.973414 7 7 0 2.745548 12.525971 4.505619 8 7 0 -0.497049 7.377181 6.489853 9 7 0 3.776832 4.275624 12.022975 10 6 0 3.074647 11.737355 5.578091 11 6 0 1.513566 12.136218 4.233679 12 6 0 -0.104492 10.407902 5.133286 13 6 0 -0.048218 9.177987 4.171514 14 6 0 -1.345014 8.302299 4.349548 15 6 0 -1.302857 7.068945 3.430439 16 6 0 -1.485516 7.856507 5.779952 17 6 0 -2.220836 7.252139 8.031930 18 6 0 -0.888843 7.017896 7.770421 19 6 0 2.987680 4.740849 11.307507 20 6 0 0.101415 6.440472 8.694057 21 6 0 -0.135660 6.388936 10.081583 22 6 0 0.802954 5.825640 10.942275 23 6 0 2.009612 5.313346 10.424936 24 6 0 2.254263 5.375940 9.043034 25 6 0 1.309643 5.930599 8.193386 26 6 0 0.054261 9.662147 2.724116 27 6 0 1.164135 9.326923 1.943867 28 6 0 1.259720 9.793537 0.637029 29 6 0 0.281689 10.601725 0.063365 30 6 0 -0.831864 10.937361 0.833205 31 6 0 -0.924873 10.461084 2.130132 32 1 0 4.036166 11.790996 6.077875 33 1 0 0.880606 12.518831 3.454190 34 1 0 0.997727 8.047903 5.328809 35 1 0 -2.211025 8.914569 4.089595 36 1 0 -2.774515 7.032789 8.936360 37 1 0 -1.048520 6.812827 10.494436 38 1 0 0.617463 5.794422 12.012853 39 1 0 3.184097 4.985905 8.646489 40 1 0 1.495572 5.973524 7.126932 41 1 0 1.949288 8.713219 2.363419 42 1 0 0.398586 10.950881 -0.957253 43 1 0 -1.626903 11.559650 0.440523 44 1 0 -0.948952 11.046121 4.879691 45 1 0 -0.221108 10.058968 6.159290 46 1 0 -0.412024 6.475319 3.644130 47 1 0 -2.190505 6.447139 3.584603 48 1 0 -1.272579 7.377278 2.382802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867387 0.000000 3 F 8.738428 5.438936 0.000000 4 O 4.693629 4.250035 4.809057 0.000000 5 N 5.473402 3.887017 5.614851 2.845719 0.000000 6 N 5.966402 5.195543 6.244250 3.096331 1.358473 7 N 7.666753 5.333942 5.547949 4.424932 2.193772 8 N 2.572777 5.234307 7.466326 2.806487 4.359807 9 N 9.394383 12.671778 13.257752 9.048425 10.131373 10 C 7.252827 5.858646 6.160674 4.026395 2.088452 11 C 6.628322 4.024974 5.160145 3.747196 1.350522 12 C 4.104217 3.012700 5.851278 2.432918 1.447367 13 C 4.052781 2.886791 4.898742 1.407320 2.499377 14 C 2.858083 3.002915 5.888642 2.455041 3.863920 15 C 3.738703 3.856814 5.603738 2.936949 5.057773 16 C 1.750519 4.197950 7.191869 2.973338 4.277371 17 C 1.730376 6.291354 9.577355 5.036683 5.930124 18 C 2.563812 6.317966 8.846079 4.131227 5.336609 19 C 8.234566 11.556647 12.356805 8.018557 9.136316 20 C 4.007615 7.603310 9.558844 4.802302 6.033823 21 C 4.733805 8.686656 10.914317 6.127638 7.023130 22 C 6.114222 9.918678 11.721255 7.011586 7.929612 23 C 6.802198 10.194536 11.311960 6.807211 7.971983 24 C 6.318658 9.287006 10.008706 5.639818 7.107852 25 C 5.000553 7.970360 9.066591 4.511619 6.096051 26 C 5.267192 2.380412 3.636623 2.362421 3.017666 27 C 6.437822 3.633521 2.358569 2.651963 3.664880 28 C 7.600758 4.089646 1.349301 4.041869 4.680059 29 C 7.827883 3.623150 2.362055 4.955462 5.142432 30 C 6.896366 2.345895 3.622919 4.803632 4.701221 31 C 5.579440 1.360935 4.078272 3.689407 3.679290 32 H 8.050659 6.938116 6.816211 4.761808 3.136099 33 H 6.808023 3.424575 4.912180 4.223590 2.136453 34 H 4.215579 4.789331 5.763291 0.973809 3.144796 35 H 2.852464 2.275125 6.207172 3.371735 4.153750 36 H 2.470314 7.204681 10.659201 6.102762 6.859780 37 H 4.459204 8.684027 11.429405 6.628899 7.269297 38 H 6.817826 10.777455 12.767230 8.034499 8.775657 39 H 7.139380 9.731930 9.855015 5.816673 7.430626 40 H 4.930701 7.356736 8.062833 3.656833 5.600598 41 H 6.595492 4.521660 2.598820 2.255368 3.781367 42 H 8.861398 4.514645 2.598063 5.999048 6.108196 43 H 7.320302 2.552673 4.523083 5.770165 5.424438 44 H 4.130563 2.310969 6.173781 3.366772 2.083449 45 H 3.538675 3.845371 6.786901 2.726660 2.041696 46 H 4.224861 4.695563 5.517461 2.587826 5.160244 47 H 3.497567 4.429920 6.566707 3.932792 5.972974 48 H 4.634817 3.547474 4.849086 3.308331 5.253382 6 7 8 9 10 6 N 0.000000 7 N 2.274930 0.000000 8 N 4.423346 6.400129 0.000000 9 N 9.124245 11.209033 7.648605 0.000000 10 C 1.325466 1.371283 5.709592 9.884686 0.000000 11 C 2.218061 1.320468 5.637493 11.295328 2.098454 12 C 2.432193 3.605954 3.343598 10.006864 3.474510 13 C 3.307484 4.373300 2.969688 10.015468 4.275642 14 C 4.629482 5.881875 2.481087 10.066225 5.730822 15 C 5.736503 6.879297 3.178734 10.365209 6.750482 16 C 4.726996 6.428819 1.307968 8.915737 5.991395 17 C 6.036611 8.056869 2.316264 7.794877 7.360749 18 C 5.234327 7.362514 1.386522 6.882789 6.541319 19 C 8.195779 10.340814 6.504104 1.162363 9.043499 20 C 5.604037 7.846512 2.468623 5.410818 6.826882 21 C 6.508306 8.778151 3.742693 4.852080 7.693705 22 C 7.225863 9.492030 4.890946 3.523409 8.299604 23 C 7.146532 9.359587 5.101729 2.598781 8.117518 24 C 6.323579 8.482478 4.253636 3.522635 7.290162 25 C 5.505937 7.691578 2.873806 4.846825 6.608586 26 C 4.047219 4.314888 4.439120 11.372816 4.644824 27 C 4.431913 4.392874 5.217951 11.572822 4.761073 28 C 5.518535 4.963855 6.571192 12.900503 5.611281 29 C 6.197764 5.432028 7.232141 13.973827 6.285099 30 C 5.929422 5.367324 6.692133 13.814114 6.197964 31 C 4.925406 4.835150 5.357299 12.579120 5.432628 32 H 2.111206 2.162839 6.340467 9.586046 1.084979 33 H 3.240785 2.140925 6.127785 12.237756 3.152059 34 H 3.136021 4.877049 2.008046 8.171008 4.241201 35 H 5.127571 6.146780 3.326035 10.968717 6.174307 36 H 6.910097 8.959777 3.360186 7.749148 8.223358 37 H 6.872526 9.104993 4.081581 5.661965 8.088383 38 H 8.052371 10.305389 5.852417 3.505490 9.097382 39 H 6.578866 8.613462 4.890819 3.500927 7.416813 40 H 5.101423 7.167167 2.519259 5.662000 6.173665 41 H 4.225810 4.445236 4.979660 10.786064 4.554772 42 H 7.142291 6.150781 8.308603 14.981920 7.105671 43 H 6.716460 6.047901 7.440700 14.710900 6.966402 44 H 3.264607 3.997401 4.032116 10.917837 4.141850 45 H 2.498964 4.197830 2.716136 9.154965 3.743899 46 H 5.608861 6.879157 2.986423 9.622381 6.601977 47 H 6.646264 7.884483 3.489018 10.560809 7.725425 48 H 6.071031 6.867367 4.179631 11.315907 6.936751 11 12 13 14 15 11 C 0.000000 12 C 2.532682 0.000000 13 C 3.345769 1.562327 0.000000 14 C 4.783705 2.566457 1.574866 0.000000 15 C 5.852751 3.935023 2.563468 1.538734 0.000000 16 C 5.449897 2.972377 2.529665 1.504834 2.484719 17 C 7.226804 4.779110 4.830318 3.928083 4.695739 18 C 6.669133 4.365986 4.280744 3.682411 4.359984 19 C 10.339416 8.932974 8.934610 8.936965 9.266981 20 C 7.370934 5.334978 5.288645 4.943006 5.483852 21 C 8.363562 6.374849 6.535699 6.162768 6.786934 22 C 9.237620 7.454189 7.603021 7.362856 7.899869 23 C 9.226554 7.643658 7.633832 7.556301 7.935841 24 C 8.329458 6.794888 6.594595 6.599028 6.857156 25 C 7.364140 5.604483 5.344602 5.239012 5.550374 26 C 3.244900 2.526946 1.529665 2.539525 3.010874 27 C 3.641082 3.598656 2.540550 3.623946 3.659838 28 C 4.299823 4.738654 3.818664 4.774016 4.668335 29 C 4.611259 5.088300 4.360362 5.128829 5.131131 30 C 4.301339 4.393187 3.854063 4.423974 4.683172 31 C 3.630010 3.113645 2.565561 3.124528 3.652434 32 H 3.143842 4.466570 5.210012 6.641928 7.603411 33 H 1.074539 2.871551 3.540976 4.851205 5.871060 34 H 4.263767 2.612032 1.926245 2.551882 3.139245 35 H 4.926699 2.785106 2.180328 1.091982 2.159996 36 H 8.157686 5.743151 5.893922 4.969303 5.699320 37 H 8.608127 6.523625 6.824509 6.329777 7.073213 38 H 10.076553 8.314677 8.566109 8.298614 8.886499 39 H 8.566827 7.249515 6.931580 7.069300 7.188810 40 H 6.808086 5.118451 4.624540 4.604996 4.763950 41 H 3.924876 3.842152 2.734090 3.868590 3.797186 42 H 5.440035 6.135355 5.444910 6.182011 6.100506 43 H 4.958126 5.066190 4.699453 5.096104 5.404724 44 H 2.769411 1.088460 2.191520 2.822494 4.247765 45 H 3.321451 1.089972 2.181117 2.761197 4.190113 46 H 6.008431 4.216322 2.777571 2.169318 1.091622 47 H 6.819608 4.736825 3.520139 2.177525 1.094681 48 H 5.816860 4.256087 2.817996 2.174627 1.092488 16 17 18 19 20 16 C 0.000000 17 C 2.444865 0.000000 18 C 2.240816 1.377485 0.000000 19 C 7.763419 6.645647 5.720433 0.000000 20 C 3.607702 2.547561 1.472118 4.248454 0.000000 21 C 4.741298 3.048632 2.510845 3.738226 1.408577 22 C 6.000925 4.432642 3.787388 2.466413 2.434062 23 C 6.345035 5.232790 4.284038 1.436420 2.812040 24 C 5.548591 4.956710 3.767582 2.463550 2.426884 25 C 4.164937 3.773172 2.488866 3.732166 1.403729 26 C 3.869029 6.257563 5.774661 10.319822 6.783923 27 C 4.888591 7.268237 6.595078 10.584665 7.417953 28 C 6.143131 8.559062 7.950207 11.932083 8.803432 29 C 6.583205 8.998910 8.579783 12.965453 9.583181 30 C 5.864233 8.205592 7.968087 12.755261 9.104175 31 C 4.518774 6.841642 6.608305 11.500146 7.765545 32 H 6.786600 7.973057 7.064199 8.840416 7.138262 33 H 5.722322 7.636275 7.212565 11.252171 8.062865 34 H 2.531138 4.277763 3.252926 7.116274 3.835636 35 H 2.122065 4.278524 4.346724 9.825717 5.715733 36 H 3.507555 1.082898 2.217069 6.639143 2.946273 37 H 4.848360 2.762473 2.736386 4.609240 2.168494 38 H 6.893749 5.101826 4.665198 2.688021 3.420247 39 H 6.185683 5.892945 4.635226 2.679487 3.408952 40 H 3.774503 4.033060 2.681459 4.606851 2.148858 41 H 4.919810 7.187260 6.337568 9.841478 6.975456 42 H 7.649504 10.067148 9.659096 13.989004 10.657386 43 H 6.499443 8.748536 8.654460 13.633847 9.864781 44 H 3.357381 5.093977 4.958481 9.827021 6.071628 45 H 2.567773 3.922242 3.505671 8.067394 4.429738 46 H 2.760761 4.809162 4.189036 8.561176 5.076081 47 H 2.702384 4.519697 4.420538 9.453479 5.599951 48 H 3.437387 5.729529 5.413211 10.234790 6.526669 21 22 23 24 25 21 C 0.000000 22 C 1.392512 0.000000 23 C 2.424247 1.409293 0.000000 24 C 2.795796 2.432210 1.404787 0.000000 25 C 2.421623 2.797167 2.418837 1.386310 0.000000 26 C 8.054955 9.100410 9.057489 7.946087 6.738943 27 C 8.748923 9.662338 9.420837 8.197366 7.114258 28 C 10.135975 11.052191 10.790624 9.548047 8.486655 29 C 10.875957 11.892576 11.760732 10.575175 9.432568 30 C 10.329828 11.445331 11.476272 10.385320 9.155653 31 C 8.968323 10.105770 10.193830 9.151710 7.891856 32 H 7.913031 8.348743 8.060013 7.288367 6.800997 33 H 9.084643 10.043717 10.088854 9.172950 8.127044 34 H 5.160000 6.040479 5.871305 4.744864 3.575761 35 H 6.825678 8.098442 8.421349 7.549652 6.175781 36 H 2.947819 4.275417 5.297189 5.295766 4.295018 37 H 1.087864 2.145473 3.406677 3.883245 3.410879 38 H 2.156489 1.086977 2.165869 3.416733 3.884068 39 H 3.879274 3.412569 2.156271 1.083497 2.147399 40 H 3.400506 3.880519 3.402484 2.145731 1.083390 41 H 8.325824 9.124086 8.749333 7.473131 6.491581 42 H 11.956281 12.962653 12.803571 11.598674 10.476996 43 H 11.041292 12.209417 12.325951 11.282948 10.020799 44 H 7.029260 8.190087 8.506912 7.729487 6.500030 45 H 5.372226 6.468904 6.759643 6.031102 4.850173 46 H 6.443961 7.427057 7.293411 6.120939 4.894547 47 H 6.814434 7.967583 8.106578 7.120245 5.810226 48 H 7.844784 8.943154 8.927963 7.797606 6.521015 26 27 28 29 30 26 C 0.000000 27 C 1.397492 0.000000 28 C 2.413778 1.390932 0.000000 29 C 2.830922 2.437236 1.392409 0.000000 30 C 2.446820 2.794833 2.391974 1.394742 0.000000 31 C 1.396359 2.384317 2.728996 2.397310 1.384742 32 H 5.624523 5.604484 6.426608 7.189213 7.206453 33 H 3.062107 3.542562 3.937938 3.941027 3.507587 34 H 3.206296 3.622349 5.012851 5.895728 5.648612 35 H 2.748623 4.020683 4.973818 5.026992 4.074046 36 H 7.314881 8.346914 9.632013 10.040305 9.202211 37 H 8.349409 9.183069 10.553724 11.177318 10.507050 38 H 10.077556 10.684656 12.075379 12.884609 12.390919 39 H 8.169309 8.237100 9.537714 10.659803 10.611087 40 H 5.921834 6.182176 7.534386 8.531573 8.346714 41 H 2.149813 1.081260 2.150120 3.411391 3.875974 42 H 3.915593 3.411716 2.150054 1.085005 2.172540 43 H 3.411983 3.877500 3.389744 2.168546 1.083296 44 H 2.751058 4.004977 4.944429 4.990887 4.049640 45 H 3.468964 4.497174 5.723519 6.140658 5.432474 46 H 3.349585 3.675162 4.779953 5.507298 5.290310 47 H 4.014435 4.715801 5.638318 5.980923 5.438583 48 H 2.664138 3.151405 3.911339 4.265278 3.907643 31 32 33 34 35 31 C 0.000000 32 H 6.478059 0.000000 33 H 3.040923 4.167856 0.000000 34 H 4.444250 4.878930 4.849444 0.000000 35 H 2.808094 7.159223 4.790890 3.547231 0.000000 36 H 7.842137 8.786174 8.573842 5.317395 5.229698 37 H 9.126152 8.375095 9.265262 5.691770 6.840374 38 H 11.037422 9.103317 10.887499 7.063938 8.972941 39 H 9.451143 7.323460 9.434565 5.016278 8.081275 40 H 7.138961 6.434137 7.530489 2.790009 5.622635 41 H 3.371981 5.255945 4.100555 3.184596 4.508706 42 H 3.394612 7.964346 4.706553 6.949879 6.035504 43 H 2.134122 7.993973 4.036065 6.566307 4.544600 44 H 2.811213 5.180916 2.747401 3.602856 2.600114 45 H 4.109877 4.596840 3.818674 2.493920 3.090801 46 H 4.294359 7.346151 6.183123 2.701585 3.063459 47 H 4.452983 8.575817 6.805452 3.971085 2.518659 48 H 3.113615 7.830533 5.676236 3.779284 2.481348 36 37 38 39 40 36 H 0.000000 37 H 2.335603 0.000000 38 H 4.743825 2.473507 0.000000 39 H 6.307045 4.966649 4.309723 0.000000 40 H 4.757070 4.303129 4.967431 2.477006 0.000000 41 H 8.266905 8.871966 10.168810 7.409088 5.513877 42 H 11.104215 12.262087 13.959248 11.643533 9.556752 43 H 9.694779 11.133195 13.122266 11.562773 9.255416 44 H 5.991334 7.032500 8.995332 8.246034 6.062758 45 H 4.836296 5.478643 7.290662 6.596783 4.535877 46 H 5.822356 6.888087 8.459255 6.338299 4.002579 47 H 5.415288 7.013105 8.907643 7.526236 5.134157 48 H 6.732281 8.134336 9.940602 8.050739 5.669212 41 42 43 44 45 41 H 0.000000 42 H 4.294028 0.000000 43 H 4.958714 2.535149 0.000000 44 H 4.491531 5.991230 4.519905 0.000000 45 H 4.574964 7.198938 6.077220 1.772456 0.000000 46 H 3.496314 6.469966 6.131023 4.765200 4.382352 47 H 4.874863 6.900401 6.028321 4.936531 4.853126 48 H 3.487914 5.169081 4.624957 4.449674 4.749622 46 47 48 46 H 0.000000 47 H 1.779699 0.000000 48 H 1.773424 1.775408 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312282 0.0723075 0.0650970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4207133274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3115.3621080488 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.030299 0.002495 -0.006002 Rot= 1.000000 -0.000078 -0.000341 0.000653 Ang= -0.08 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48134724 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000439561 -0.000472354 0.001269952 2 9 -0.002962550 0.000969764 0.002363332 3 9 -0.001289300 0.000471315 0.000818951 4 8 -0.000435909 -0.000070918 0.000348835 5 7 -0.004022503 -0.003858518 0.000508623 6 7 0.002521126 0.001136962 0.000858909 7 7 0.003986062 -0.001784884 0.003546111 8 7 -0.003942619 -0.001631227 -0.000766594 9 7 0.001640935 -0.000943608 0.001464275 10 6 -0.000431477 0.002654148 -0.003509347 11 6 0.003611604 0.001534806 0.003003122 12 6 0.000697464 -0.002555047 0.000044046 13 6 -0.001932531 0.002805397 -0.002136136 14 6 0.001815388 -0.000444812 0.000558493 15 6 -0.001413537 -0.001139474 -0.000784951 16 6 0.003977986 -0.000006941 0.002251531 17 6 0.002314316 -0.002080389 0.001255090 18 6 -0.002953692 0.003108077 -0.000423895 19 6 -0.003710547 0.001881057 -0.002957013 20 6 -0.001940952 0.000941096 0.002810182 21 6 0.002198353 -0.001237011 0.000420489 22 6 -0.000386294 0.000990187 -0.001949290 23 6 -0.001145047 0.000524863 0.002299790 24 6 0.001042503 -0.001013174 0.001961072 25 6 -0.000896149 0.000773360 -0.001345564 26 6 0.001447181 -0.001496638 0.001305353 27 6 0.000671477 0.000606742 -0.001788886 28 6 -0.000982136 0.001059631 -0.000013611 29 6 0.002065407 -0.001433863 -0.000218288 30 6 0.001149571 0.000320549 -0.002995941 31 6 0.001363559 0.000006878 0.000044830 32 1 -0.002644570 -0.000452741 -0.001208879 33 1 -0.002846029 0.000772875 -0.003456455 34 1 0.000578568 -0.001221815 0.001001888 35 1 0.000098752 0.000706655 -0.000177815 36 1 0.000911242 0.000467666 -0.001916741 37 1 0.001731281 -0.001058056 -0.000537610 38 1 0.000435612 -0.000171373 -0.001679669 39 1 0.000679450 -0.000290678 -0.000278985 40 1 0.000334271 -0.000162611 -0.000131869 41 1 0.000172770 0.000042671 0.000011646 42 1 -0.000246385 -0.000239062 0.000884869 43 1 -0.000482192 0.000245571 0.000016196 44 1 -0.000980735 0.001339363 -0.000667140 45 1 -0.000134257 0.000241360 0.000243643 46 1 0.000031795 0.000202464 0.000085615 47 1 0.000779296 0.000257916 -0.000266105 48 1 -0.000036996 -0.000296177 -0.000166060 ------------------------------------------------------------------- Cartesian Forces: Max 0.004022503 RMS 0.001644986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004689582 RMS 0.000999456 Search for a local minimum. Step number 50 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 DE= 4.56D-04 DEPred=-1.32D-08 R=-3.46D+04 Trust test=-3.46D+04 RLast= 1.50D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00001 0.00002 0.00170 0.00273 0.00391 Eigenvalues --- 0.00583 0.00859 0.01043 0.01369 0.01535 Eigenvalues --- 0.01755 0.01813 0.01926 0.01969 0.02059 Eigenvalues --- 0.02080 0.02093 0.02099 0.02117 0.02129 Eigenvalues --- 0.02151 0.02160 0.02169 0.02185 0.02203 Eigenvalues --- 0.02215 0.02218 0.02258 0.02278 0.02406 Eigenvalues --- 0.02570 0.02650 0.03334 0.04255 0.04572 Eigenvalues --- 0.04942 0.05133 0.05283 0.05521 0.05596 Eigenvalues --- 0.05633 0.05893 0.06190 0.06957 0.07329 Eigenvalues --- 0.07620 0.07755 0.08147 0.09530 0.12374 Eigenvalues --- 0.13065 0.13788 0.14406 0.15411 0.15769 Eigenvalues --- 0.15833 0.15917 0.15985 0.15986 0.16012 Eigenvalues --- 0.16046 0.16103 0.16159 0.16453 0.17328 Eigenvalues --- 0.18113 0.18421 0.19680 0.20500 0.21510 Eigenvalues --- 0.22065 0.22225 0.22411 0.22816 0.23399 Eigenvalues --- 0.23691 0.24006 0.24083 0.24720 0.24957 Eigenvalues --- 0.25162 0.25218 0.25532 0.25860 0.26420 Eigenvalues --- 0.27037 0.27574 0.28320 0.29263 0.29364 Eigenvalues --- 0.30458 0.32447 0.33983 0.34176 0.34310 Eigenvalues --- 0.34441 0.34744 0.34897 0.35138 0.35405 Eigenvalues --- 0.35410 0.35504 0.35616 0.35694 0.35780 Eigenvalues --- 0.36042 0.36242 0.36623 0.37567 0.38037 Eigenvalues --- 0.38708 0.38780 0.39573 0.41918 0.42321 Eigenvalues --- 0.43377 0.43677 0.44924 0.45614 0.45741 Eigenvalues --- 0.46091 0.46567 0.46884 0.47404 0.48234 Eigenvalues --- 0.48572 0.49223 0.51334 0.51797 0.52155 Eigenvalues --- 0.54754 0.54932 0.55382 0.57330 0.59951 Eigenvalues --- 0.62179 0.70052 1.30585 Eigenvalue 1 is 6.50D-06 Eigenvector: D19 D18 D17 D13 D12 1 -0.44257 -0.41287 -0.39552 0.27943 0.27403 D9 D65 D66 D63 D67 1 -0.24760 -0.16637 -0.14306 -0.14178 -0.12619 Eigenvalue 2 is 2.20D-05 Eigenvector: D30 D33 D36 D76 D74 1 -0.23739 -0.23547 -0.23471 -0.20524 -0.20389 D7 D31 D34 D37 D75 1 -0.19239 -0.18743 -0.18551 -0.18475 -0.18128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 RFO step: Lambda=-8.95537078D-04. DidBck=T Rises=T En-DIIS coefs: 0.24999 0.75001 Iteration 1 RMS(Cart)= 0.03211177 RMS(Int)= 0.00017137 Iteration 2 RMS(Cart)= 0.00048591 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30800 0.00105 0.00638 0.00197 0.00834 3.31634 R2 3.26994 -0.00058 -0.00061 -0.00032 -0.00092 3.26902 R3 2.57179 0.00390 0.00691 0.00228 0.00919 2.58098 R4 2.54981 -0.00160 -0.00227 -0.00077 -0.00304 2.54677 R5 2.65945 0.00107 0.00288 0.00086 0.00374 2.66319 R6 1.84023 0.00132 0.00195 0.00077 0.00271 1.84295 R7 2.56714 0.00096 0.00341 0.00116 0.00458 2.57172 R8 2.55212 0.00300 0.00534 0.00170 0.00704 2.55915 R9 2.73513 0.00016 0.00011 -0.00003 0.00008 2.73521 R10 2.50477 -0.00021 -0.00074 -0.00033 -0.00107 2.50370 R11 2.59135 -0.00469 -0.00940 -0.00307 -0.01247 2.57888 R12 2.49532 0.00163 0.00199 0.00085 0.00285 2.49817 R13 2.47170 -0.00323 -0.00538 -0.00157 -0.00695 2.46475 R14 2.62015 -0.00108 -0.00203 -0.00064 -0.00267 2.61747 R15 2.19655 0.00239 0.00150 0.00059 0.00209 2.19864 R16 2.05031 -0.00292 -0.00546 -0.00178 -0.00723 2.04308 R17 2.03059 0.00446 0.00883 0.00295 0.01178 2.04236 R18 2.95237 -0.00115 -0.00202 -0.00058 -0.00260 2.94977 R19 2.05689 0.00170 0.00378 0.00115 0.00493 2.06182 R20 2.05975 0.00017 0.00039 0.00012 0.00051 2.06026 R21 2.97606 -0.00021 -0.00239 -0.00055 -0.00293 2.97313 R22 2.89065 -0.00017 -0.00207 -0.00048 -0.00255 2.88809 R23 2.90779 0.00144 0.00266 0.00090 0.00356 2.91135 R24 2.84372 0.00179 0.00405 0.00137 0.00542 2.84914 R25 2.06355 0.00036 0.00097 0.00036 0.00134 2.06488 R26 2.06287 -0.00007 0.00008 0.00000 0.00008 2.06295 R27 2.06865 -0.00082 -0.00199 -0.00066 -0.00265 2.06600 R28 2.06450 0.00007 0.00022 0.00012 0.00035 2.06485 R29 2.60307 -0.00377 -0.00585 -0.00217 -0.00802 2.59505 R30 2.04638 -0.00216 -0.00441 -0.00154 -0.00595 2.04043 R31 2.78190 -0.00006 0.00042 -0.00001 0.00041 2.78231 R32 2.71444 -0.00270 -0.00523 -0.00213 -0.00736 2.70708 R33 2.66182 -0.00239 -0.00412 -0.00145 -0.00558 2.65625 R34 2.65266 0.00096 0.00217 0.00059 0.00276 2.65542 R35 2.63147 -0.00396 -0.00668 -0.00219 -0.00886 2.62260 R36 2.05576 -0.00207 -0.00410 -0.00134 -0.00544 2.05032 R37 2.66318 -0.00337 -0.00538 -0.00190 -0.00728 2.65590 R38 2.05409 -0.00172 -0.00343 -0.00116 -0.00459 2.04950 R39 2.65466 -0.00063 -0.00054 -0.00036 -0.00090 2.65376 R40 2.61975 0.00189 0.00365 0.00108 0.00473 2.62447 R41 2.04751 0.00079 0.00152 0.00040 0.00191 2.04943 R42 2.04731 0.00018 0.00016 0.00003 0.00018 2.04750 R43 2.64088 0.00056 0.00070 0.00023 0.00094 2.64181 R44 2.63874 0.00157 0.00275 0.00090 0.00365 2.64239 R45 2.62848 -0.00107 -0.00191 -0.00057 -0.00248 2.62600 R46 2.04328 0.00011 0.00027 0.00008 0.00035 2.04363 R47 2.63127 -0.00231 -0.00389 -0.00131 -0.00520 2.62607 R48 2.63568 -0.00020 -0.00022 -0.00012 -0.00034 2.63534 R49 2.05036 -0.00094 -0.00193 -0.00062 -0.00254 2.04782 R50 2.61678 0.00263 0.00393 0.00129 0.00522 2.62200 R51 2.04713 0.00049 0.00096 0.00033 0.00129 2.04842 A1 1.55740 -0.00015 -0.00082 -0.00026 -0.00108 1.55632 A2 1.85996 0.00182 0.00607 0.00174 0.00781 1.86777 A3 1.91855 -0.00267 -0.00488 -0.00165 -0.00653 1.91202 A4 2.09705 0.00166 0.00369 0.00141 0.00510 2.10215 A5 2.26319 0.00102 0.00122 0.00017 0.00139 2.26458 A6 1.78324 0.00052 -0.00019 0.00001 -0.00018 1.78306 A7 1.78772 -0.00053 -0.00091 -0.00036 -0.00127 1.78645 A8 1.96350 0.00085 0.00286 0.00081 0.00364 1.96715 A9 2.00766 0.00214 0.00491 0.00163 0.00655 2.01420 A10 2.12889 -0.00140 -0.00588 -0.00182 -0.00770 2.12119 A11 2.14661 -0.00074 0.00097 0.00019 0.00116 2.14777 A12 1.92740 0.00055 0.00115 0.00041 0.00155 1.92895 A13 2.14887 -0.00088 -0.00492 -0.00163 -0.00656 2.14231 A14 2.20666 0.00034 0.00396 0.00133 0.00527 2.21193 A15 1.95882 -0.00093 -0.00286 -0.00108 -0.00394 1.95489 A16 1.91430 -0.00004 -0.00392 -0.00117 -0.00510 1.90920 A17 1.85531 0.00026 0.00126 0.00039 0.00166 1.85696 A18 1.92422 0.00030 -0.00018 0.00013 -0.00006 1.92416 A19 1.90849 0.00053 0.00550 0.00149 0.00699 1.91547 A20 1.90077 -0.00010 0.00035 0.00030 0.00065 1.90141 A21 1.91833 0.00050 0.00002 -0.00023 -0.00021 1.91812 A22 1.93199 -0.00107 -0.00521 -0.00184 -0.00706 1.92494 A23 1.86794 0.00028 -0.00012 0.00021 0.00009 1.86803 A24 1.91610 0.00006 0.00023 0.00017 0.00040 1.91650 A25 1.91318 -0.00114 -0.00460 -0.00129 -0.00590 1.90728 A26 1.91572 0.00138 0.00967 0.00299 0.01266 1.92838 A27 1.93436 0.00066 0.00276 0.00070 0.00346 1.93781 A28 1.92736 -0.00042 -0.00080 -0.00026 -0.00107 1.92629 A29 1.89057 -0.00041 -0.00436 -0.00154 -0.00590 1.88467 A30 1.91015 0.00011 0.00364 0.00144 0.00508 1.91523 A31 1.90599 -0.00011 0.00017 0.00005 0.00023 1.90622 A32 1.89477 0.00016 -0.00162 -0.00043 -0.00205 1.89272 A33 1.91910 -0.00046 -0.00297 -0.00093 -0.00391 1.91520 A34 1.92726 0.00039 0.00222 0.00062 0.00284 1.93009 A35 1.92552 0.00048 0.00123 0.00032 0.00155 1.92708 A36 1.90209 -0.00003 0.00002 0.00011 0.00013 1.90222 A37 1.89503 -0.00006 -0.00051 -0.00020 -0.00072 1.89431 A38 1.89424 -0.00032 0.00000 0.00008 0.00008 1.89432 A39 1.98527 -0.00113 -0.00321 -0.00102 -0.00425 1.98102 A40 2.14007 0.00046 -0.00078 0.00011 -0.00067 2.13940 A41 2.15785 0.00066 0.00397 0.00091 0.00489 2.16273 A42 1.93127 -0.00036 0.00030 0.00016 0.00044 1.93172 A43 2.11353 -0.00003 -0.00265 -0.00077 -0.00342 2.11011 A44 2.23765 0.00041 0.00268 0.00072 0.00340 2.24105 A45 1.98724 0.00080 0.00087 0.00039 0.00125 1.98849 A46 2.08407 -0.00012 -0.00011 -0.00008 -0.00018 2.08389 A47 2.21186 -0.00069 -0.00079 -0.00032 -0.00111 2.21075 A48 2.11668 0.00016 0.00122 0.00025 0.00147 2.11815 A49 2.09172 0.00052 0.00129 0.00049 0.00178 2.09350 A50 2.07478 -0.00068 -0.00251 -0.00074 -0.00325 2.07154 A51 2.10622 0.00121 0.00312 0.00095 0.00407 2.11029 A52 2.09533 -0.00030 0.00081 0.00010 0.00091 2.09624 A53 2.08136 -0.00090 -0.00386 -0.00102 -0.00488 2.07647 A54 2.09126 0.00091 0.00171 0.00054 0.00226 2.09351 A55 2.10059 -0.00022 0.00044 0.00002 0.00045 2.10104 A56 2.09119 -0.00069 -0.00207 -0.00053 -0.00261 2.08859 A57 2.09709 -0.00048 -0.00070 -0.00027 -0.00098 2.09612 A58 2.09855 0.00014 0.00088 0.00030 0.00118 2.09973 A59 2.08751 0.00034 -0.00016 -0.00001 -0.00017 2.08734 A60 2.09678 -0.00093 -0.00145 -0.00044 -0.00189 2.09488 A61 2.08684 0.00046 0.00138 0.00054 0.00192 2.08876 A62 2.09957 0.00048 0.00007 -0.00010 -0.00003 2.09954 A63 2.10973 -0.00084 -0.00069 -0.00028 -0.00097 2.10875 A64 2.07650 0.00078 0.00314 0.00089 0.00403 2.08053 A65 2.09696 0.00006 -0.00246 -0.00061 -0.00307 2.09389 A66 2.10085 0.00104 0.00274 0.00105 0.00378 2.10462 A67 2.13722 -0.00051 -0.00177 -0.00072 -0.00250 2.13472 A68 2.04501 -0.00054 -0.00128 -0.00038 -0.00168 2.04333 A69 2.09286 0.00021 0.00006 -0.00005 0.00001 2.09287 A70 2.09002 -0.00002 0.00003 0.00006 0.00008 2.09011 A71 2.10026 -0.00018 -0.00010 -0.00001 -0.00012 2.10014 A72 2.07322 -0.00049 -0.00110 -0.00036 -0.00146 2.07177 A73 2.07639 -0.00069 -0.00141 -0.00048 -0.00190 2.07450 A74 2.13357 0.00117 0.00251 0.00084 0.00336 2.13692 A75 2.06356 0.00017 0.00015 0.00009 0.00025 2.06381 A76 2.09284 0.00007 0.00119 0.00031 0.00150 2.09434 A77 2.12678 -0.00025 -0.00135 -0.00040 -0.00175 2.12504 A78 2.08038 -0.00017 -0.00087 -0.00032 -0.00119 2.07919 A79 2.12246 0.00032 0.00239 0.00084 0.00323 2.12569 A80 2.08035 -0.00015 -0.00151 -0.00052 -0.00204 2.07831 A81 2.08351 0.00000 -0.00091 -0.00033 -0.00123 2.08227 A82 2.04873 0.00084 0.00142 0.00048 0.00190 2.05063 A83 2.15088 -0.00084 -0.00049 -0.00015 -0.00064 2.15025 A84 3.13987 0.00003 -0.00019 0.00001 -0.00017 3.13970 A85 3.14438 -0.00003 0.00010 -0.00008 0.00001 3.14440 D1 -0.00956 0.00033 0.00688 0.00237 0.00925 -0.00030 D2 3.12802 0.00021 0.00323 0.00093 0.00416 3.13219 D3 0.00238 0.00020 0.00378 0.00141 0.00518 0.00756 D4 -3.10151 -0.00015 -0.00651 -0.00172 -0.00821 -3.10973 D5 1.14935 0.00041 0.01208 0.00440 0.01648 1.16583 D6 -0.97027 0.00071 0.01518 0.00554 0.02071 -0.94955 D7 -3.05739 -0.00052 0.00652 0.00284 0.00936 -3.04804 D8 0.01658 -0.00036 -0.00427 -0.00132 -0.00558 0.01100 D9 3.06700 -0.00027 -0.00388 -0.00211 -0.00599 3.06101 D10 -0.02067 0.00045 0.00556 0.00177 0.00733 -0.01334 D11 -3.13930 -0.00027 -0.01142 -0.00340 -0.01480 3.12908 D12 -3.05979 0.00034 0.00501 0.00260 0.00760 -3.05219 D13 0.10475 -0.00038 -0.01197 -0.00257 -0.01453 0.09022 D14 -1.58998 -0.00013 0.00385 0.00045 0.00431 -1.58567 D15 2.54804 0.00015 0.00883 0.00187 0.01069 2.55873 D16 0.49572 0.00015 0.00974 0.00191 0.01164 0.50736 D17 1.44018 -0.00023 0.00401 -0.00060 0.00341 1.44359 D18 -0.70499 0.00005 0.00899 0.00081 0.00980 -0.69520 D19 -2.75731 0.00006 0.00990 0.00085 0.01075 -2.74657 D20 -0.00778 0.00014 0.00172 0.00047 0.00218 -0.00560 D21 3.12518 0.00022 0.00266 0.00090 0.00356 3.12874 D22 -0.00399 0.00009 0.00143 0.00053 0.00196 -0.00203 D23 -3.13685 0.00002 0.00050 0.00011 0.00061 -3.13624 D24 0.01453 -0.00030 -0.00408 -0.00134 -0.00543 0.00911 D25 3.13223 0.00042 0.01359 0.00400 0.01760 -3.13335 D26 0.01402 -0.00077 -0.01561 -0.00549 -0.02109 -0.00708 D27 -3.12352 -0.00065 -0.01189 -0.00402 -0.01591 -3.13943 D28 -0.01222 0.00093 0.01880 0.00666 0.02547 0.01326 D29 3.12541 0.00058 0.01411 0.00496 0.01908 -3.13869 D30 0.91857 0.00047 -0.00854 -0.00088 -0.00942 0.90916 D31 3.04767 -0.00051 -0.01487 -0.00321 -0.01808 3.02959 D32 -1.12989 0.00051 -0.00569 -0.00023 -0.00592 -1.13581 D33 3.05814 -0.00002 -0.01568 -0.00305 -0.01873 3.03941 D34 -1.09595 -0.00100 -0.02201 -0.00538 -0.02739 -1.12334 D35 1.00967 0.00002 -0.01283 -0.00240 -0.01523 0.99444 D36 -1.13575 0.00037 -0.01190 -0.00167 -0.01357 -1.14933 D37 0.99334 -0.00061 -0.01823 -0.00400 -0.02223 0.97111 D38 3.09897 0.00041 -0.00905 -0.00102 -0.01008 3.08889 D39 -1.00282 -0.00029 -0.01194 -0.00332 -0.01526 -1.01807 D40 1.11693 0.00001 -0.00602 -0.00122 -0.00723 1.10970 D41 -3.09345 -0.00029 -0.01106 -0.00283 -0.01389 -3.10734 D42 -3.12375 -0.00025 -0.00873 -0.00195 -0.01067 -3.13442 D43 -1.00400 0.00006 -0.00280 0.00016 -0.00265 -1.00665 D44 1.06880 -0.00025 -0.00785 -0.00146 -0.00930 1.05950 D45 1.05535 0.00026 -0.00931 -0.00234 -0.01165 1.04370 D46 -3.10809 0.00056 -0.00338 -0.00024 -0.00362 -3.11172 D47 -1.03528 0.00025 -0.00843 -0.00185 -0.01028 -1.04556 D48 -0.00648 -0.00036 -0.02117 -0.00584 -0.02701 -0.03349 D49 -3.13197 -0.00006 -0.00624 -0.00150 -0.00774 -3.13971 D50 2.07329 -0.00022 -0.02374 -0.00670 -0.03044 2.04285 D51 -1.05220 0.00007 -0.00880 -0.00236 -0.01116 -1.06336 D52 -2.10404 -0.00001 -0.02030 -0.00543 -0.02573 -2.12977 D53 1.05366 0.00029 -0.00536 -0.00109 -0.00645 1.04720 D54 1.00786 0.00002 -0.00842 -0.00114 -0.00956 0.99830 D55 3.10742 -0.00006 -0.00890 -0.00121 -0.01011 3.09731 D56 -1.08184 0.00009 -0.00667 -0.00050 -0.00717 -1.08901 D57 -1.12197 0.00004 -0.01170 -0.00223 -0.01393 -1.13590 D58 0.97758 -0.00004 -0.01218 -0.00229 -0.01448 0.96311 D59 3.07151 0.00011 -0.00995 -0.00159 -0.01154 3.05997 D60 3.08924 -0.00015 -0.01200 -0.00258 -0.01458 3.07466 D61 -1.09438 -0.00024 -0.01248 -0.00265 -0.01513 -1.10951 D62 0.99955 -0.00008 -0.01025 -0.00194 -0.01219 0.98735 D63 2.35847 -0.00034 -0.00190 -0.00208 -0.00399 2.35448 D64 -0.78754 -0.00048 -0.00596 -0.00368 -0.00963 -0.79717 D65 -1.79070 0.00029 0.00346 -0.00043 0.00303 -1.78766 D66 1.34648 0.00015 -0.00059 -0.00202 -0.00261 1.34387 D67 0.28822 0.00032 0.00483 0.00021 0.00504 0.29326 D68 -2.85779 0.00018 0.00078 -0.00138 -0.00060 -2.85839 D69 0.00479 -0.00068 -0.01323 -0.00475 -0.01798 -0.01319 D70 -3.13249 -0.00030 -0.00814 -0.00291 -0.01104 3.13965 D71 3.10529 -0.00030 -0.00212 -0.00139 -0.00350 3.10178 D72 -0.03199 0.00008 0.00297 0.00046 0.00343 -0.02856 D73 2.84436 0.00034 0.02938 0.00756 0.03694 2.88130 D74 -0.29529 0.00024 0.02750 0.00709 0.03458 -0.26070 D75 -0.30176 -0.00006 0.02404 0.00563 0.02967 -0.27209 D76 2.84178 -0.00016 0.02216 0.00515 0.02731 2.86909 D77 3.12829 -0.00004 0.00062 0.00042 0.00104 3.12932 D78 -0.03891 0.00004 0.00409 0.00152 0.00561 -0.03330 D79 -0.01524 0.00006 0.00248 0.00089 0.00337 -0.01187 D80 3.10075 0.00014 0.00595 0.00199 0.00794 3.10870 D81 -3.13585 0.00014 0.00268 0.00054 0.00322 -3.13263 D82 0.00290 0.00004 -0.00000 -0.00014 -0.00015 0.00276 D83 0.00765 0.00004 0.00084 0.00008 0.00092 0.00857 D84 -3.13679 -0.00006 -0.00184 -0.00061 -0.00245 -3.13923 D85 0.01152 -0.00011 -0.00384 -0.00116 -0.00500 0.00651 D86 3.13465 0.00010 0.00258 0.00094 0.00352 3.13818 D87 -3.10468 -0.00020 -0.00734 -0.00227 -0.00961 -3.11428 D88 0.01846 0.00001 -0.00092 -0.00017 -0.00108 0.01738 D89 3.13250 0.00022 0.00654 0.00196 0.00850 3.14100 D90 -0.00011 0.00007 0.00191 0.00049 0.00240 0.00229 D91 0.00927 0.00001 0.00014 -0.00014 0.00000 0.00927 D92 -3.12335 -0.00014 -0.00449 -0.00161 -0.00610 -3.12945 D93 -3.14002 -0.00010 -0.00322 -0.00099 -0.00422 3.13894 D94 0.00423 -0.00011 -0.00378 -0.00120 -0.00498 -0.00075 D95 -0.00742 0.00004 0.00140 0.00048 0.00188 -0.00554 D96 3.13684 0.00003 0.00084 0.00027 0.00112 3.13795 D97 0.00358 -0.00010 -0.00279 -0.00076 -0.00355 0.00003 D98 -3.13513 -0.00000 -0.00010 -0.00007 -0.00018 -3.13531 D99 -3.14069 -0.00010 -0.00223 -0.00055 -0.00278 3.13972 D100 0.00378 0.00001 0.00046 0.00014 0.00060 0.00438 D101 -3.12017 0.00011 0.00873 0.00272 0.01146 -3.10871 D102 0.01119 0.00005 0.00713 0.00214 0.00927 0.02046 D103 0.00614 -0.00016 -0.00545 -0.00140 -0.00684 -0.00070 D104 3.13751 -0.00023 -0.00705 -0.00198 -0.00904 3.12847 D105 -0.01784 -0.00003 -0.00593 -0.00192 -0.00785 -0.02568 D106 3.11104 0.00006 -0.00376 -0.00143 -0.00518 3.10586 D107 3.13938 0.00023 0.00847 0.00227 0.01074 -3.13307 D108 -0.01493 0.00033 0.01064 0.00276 0.01340 -0.00153 D109 -3.13987 -0.00001 -0.00096 -0.00028 -0.00124 -3.14111 D110 0.00601 -0.00009 -0.00279 -0.00077 -0.00356 0.00245 D111 0.01201 0.00006 0.00066 0.00031 0.00097 0.01298 D112 -3.12529 -0.00003 -0.00118 -0.00018 -0.00135 -3.12664 D113 3.13604 0.00013 0.00441 0.00119 0.00560 -3.14155 D114 -0.00412 -0.00000 0.00188 0.00039 0.00227 -0.00185 D115 -0.00986 0.00021 0.00625 0.00168 0.00793 -0.00192 D116 3.13318 0.00008 0.00372 0.00088 0.00460 3.13777 D117 0.00136 -0.00007 -0.00129 -0.00038 -0.00166 -0.00030 D118 -3.13769 -0.00014 -0.00321 -0.00088 -0.00409 3.14141 D119 3.14149 0.00006 0.00130 0.00044 0.00174 -3.13996 D120 0.00244 -0.00001 -0.00062 -0.00007 -0.00069 0.00175 D121 3.14037 -0.00012 -0.00520 -0.00141 -0.00661 3.13376 D122 0.01126 -0.00020 -0.00732 -0.00189 -0.00921 0.00205 D123 -0.00370 -0.00005 -0.00333 -0.00091 -0.00425 -0.00795 D124 -3.13281 -0.00014 -0.00545 -0.00139 -0.00684 -3.13966 Item Value Threshold Converged? Maximum Force 0.004690 0.000002 NO RMS Force 0.000999 0.000001 NO Maximum Displacement 0.160971 0.000006 NO RMS Displacement 0.032161 0.000004 NO Predicted change in Energy=-4.556177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012120 7.925201 6.660238 2 9 0 -2.046484 10.795216 2.838445 3 9 0 2.375396 9.523727 -0.065612 4 8 0 1.082170 8.395431 4.429434 5 7 0 1.117631 11.150214 5.102926 6 7 0 2.119917 10.857381 5.975685 7 7 0 2.777265 12.465296 4.508850 8 7 0 -0.512292 7.354058 6.483242 9 7 0 3.787303 4.318834 12.032990 10 6 0 3.084183 11.674126 5.577591 11 6 0 1.536133 12.101738 4.234918 12 6 0 -0.117137 10.395294 5.124059 13 6 0 -0.067559 9.165856 4.163542 14 6 0 -1.363656 8.293117 4.347325 15 6 0 -1.339116 7.064432 3.418221 16 6 0 -1.495571 7.844874 5.780795 17 6 0 -2.218681 7.248207 8.040328 18 6 0 -0.892199 7.015825 7.771570 19 6 0 2.998303 4.780130 11.313030 20 6 0 0.105992 6.450578 8.694545 21 6 0 -0.133902 6.380080 10.077754 22 6 0 0.807647 5.832176 10.937599 23 6 0 2.023857 5.345660 10.428290 24 6 0 2.277915 5.420917 9.049203 25 6 0 1.327828 5.967437 8.196298 26 6 0 0.046524 9.656957 2.720785 27 6 0 1.172589 9.349285 1.951576 28 6 0 1.279697 9.835823 0.654329 29 6 0 0.300570 10.633191 0.074103 30 6 0 -0.827834 10.948308 0.830552 31 6 0 -0.931976 10.458307 2.124467 32 1 0 4.041391 11.705814 6.079227 33 1 0 0.910426 12.485151 3.441474 34 1 0 0.968991 8.011405 5.318713 35 1 0 -2.227106 8.914886 4.098672 36 1 0 -2.765383 7.041204 8.948142 37 1 0 -1.056500 6.774206 10.490878 38 1 0 0.614944 5.784976 12.003844 39 1 0 3.217380 5.048990 8.655204 40 1 0 1.522388 6.019714 7.131705 41 1 0 1.961824 8.742636 2.374193 42 1 0 0.426442 10.994094 -0.939911 43 1 0 -1.626241 11.565757 0.435194 44 1 0 -0.947080 11.050784 4.855806 45 1 0 -0.252391 10.055218 6.151036 46 1 0 -0.442775 6.472628 3.613349 47 1 0 -2.220897 6.439667 3.583717 48 1 0 -1.327169 7.378205 2.371639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876017 0.000000 3 F 8.764570 5.440887 0.000000 4 O 4.686237 4.251904 4.811541 0.000000 5 N 5.466330 3.907111 5.562483 2.836137 0.000000 6 N 5.950134 5.215845 6.192025 3.086909 1.360896 7 N 7.665371 5.371031 5.453442 4.409473 2.199262 8 N 2.570345 5.242123 7.478883 2.800874 4.355768 9 N 9.386400 12.669501 13.246153 9.041596 10.090624 10 C 7.238195 5.882104 6.080488 4.009508 2.089766 11 C 6.634172 4.061069 5.083804 3.739067 1.354245 12 C 4.103917 3.017673 5.822803 2.433165 1.447411 13 C 4.055016 2.885626 4.897126 1.409301 2.494953 14 C 2.863976 3.000579 5.913454 2.449342 3.858849 15 C 3.748405 3.841257 5.655337 2.942234 5.056426 16 C 1.754934 4.203028 7.209952 2.962100 4.267739 17 C 1.729889 6.298453 9.591131 5.024967 5.914808 18 C 2.560486 6.320751 8.853710 4.119626 5.315473 19 C 8.225881 11.552044 12.343550 8.007862 9.092870 20 C 4.004440 7.602824 9.556924 4.788167 6.000809 21 C 4.727680 8.692467 10.911781 6.119149 7.004957 22 C 6.104686 9.918373 11.711364 7.000132 7.900698 23 C 6.798038 10.191717 11.300523 6.795156 7.929287 24 C 6.321634 9.282081 9.996120 5.623149 7.052957 25 C 5.002746 7.962413 9.055593 4.488292 6.039396 26 C 5.279542 2.385405 3.633925 2.362942 3.008601 27 C 6.458429 3.638637 2.355042 2.656650 3.630065 28 C 7.625032 4.093198 1.347693 4.045388 4.641541 29 C 7.853935 3.629944 2.356976 4.958566 5.120934 30 C 6.920659 2.353758 3.618456 4.808040 4.698806 31 C 5.596145 1.365796 4.075365 3.691221 3.681146 32 H 8.023878 6.956585 6.730237 4.736817 3.132128 33 H 6.822020 3.458734 4.818280 4.210863 2.141358 34 H 4.201948 4.795250 5.766806 0.975245 3.149727 35 H 2.856106 2.270779 6.236584 3.366088 4.146382 36 H 2.465124 7.206790 10.669503 6.087390 6.837210 37 H 4.452308 8.701053 11.435788 6.628980 7.273673 38 H 6.803696 10.779158 12.757320 8.025239 8.755635 39 H 7.145568 9.724302 9.837929 5.797837 7.365634 40 H 4.941147 7.346724 8.050286 3.624927 5.531890 41 H 6.616532 4.527156 2.594955 2.262379 3.735650 42 H 8.888423 4.520053 2.593222 6.001074 6.084241 43 H 7.343397 2.558506 4.520376 5.774116 5.430398 44 H 4.158080 2.311656 6.131159 3.369058 2.081823 45 H 3.523118 3.839223 6.770116 2.738587 2.043162 46 H 4.242055 4.675160 5.548518 2.586237 5.151069 47 H 3.506825 4.422291 6.629853 3.930713 5.970177 48 H 4.640081 3.522965 4.924678 3.327790 5.259755 6 7 8 9 10 6 N 0.000000 7 N 2.273566 0.000000 8 N 4.411282 6.390943 0.000000 9 N 9.067730 11.135426 7.648451 0.000000 10 C 1.324900 1.364682 5.693665 9.811568 0.000000 11 C 2.217994 1.321976 5.638392 11.245056 2.093342 12 C 2.437868 3.611225 3.354496 9.995066 3.477003 13 C 3.306081 4.370190 2.976812 10.014080 4.269008 14 C 4.621935 5.880510 2.483705 10.069595 5.720843 15 C 5.735154 6.877746 3.187770 10.393880 6.743718 16 C 4.710088 6.420534 1.304289 8.912444 5.973157 17 C 6.009352 8.040449 2.312463 7.784242 7.333089 18 C 5.201500 7.335328 1.385107 6.879768 6.505761 19 C 8.135833 10.266815 6.502017 1.163469 8.968266 20 C 5.555898 7.799524 2.467471 5.407551 6.772774 21 C 6.477105 8.747425 3.743305 4.842265 7.657314 22 C 7.182989 9.444919 4.888728 3.516879 8.248677 23 C 7.086183 9.289597 5.101874 2.595993 8.043821 24 C 6.247129 8.395679 4.255167 3.520770 7.197554 25 C 5.428635 7.610539 2.871119 4.846351 6.519870 26 C 4.041578 4.305913 4.446538 11.366889 4.632244 27 C 4.400595 4.338681 5.230272 11.566204 4.712437 28 C 5.483282 4.900425 6.583814 12.891827 5.556442 29 C 6.179721 5.399778 7.245034 13.965794 6.254633 30 C 5.930421 5.369158 6.706050 13.811012 6.193954 31 C 4.930029 4.844765 5.367626 12.575514 5.434318 32 H 2.103003 2.154278 6.311658 9.491013 1.081152 33 H 3.245725 2.150529 6.132258 12.197513 3.153725 34 H 3.139398 4.874718 1.995603 8.164526 4.237520 35 H 5.117917 6.149584 3.326101 10.965866 6.165258 36 H 6.874945 8.935829 3.354107 7.737266 8.187918 37 H 6.866506 9.103346 4.085772 5.645298 8.080523 38 H 8.020782 10.270211 5.848908 3.494895 9.059578 39 H 6.490120 8.508087 4.892975 3.502482 7.306290 40 H 5.009636 7.071040 2.518115 5.660868 6.068513 41 H 4.179460 4.368055 4.993364 10.779368 4.484985 42 H 7.121236 6.113902 8.320713 14.971661 7.071341 43 H 6.725514 6.065864 7.453735 14.708271 6.974532 44 H 3.270781 3.998996 4.062434 10.919959 4.142537 45 H 2.510390 4.205242 2.733893 9.155469 3.752656 46 H 5.601257 6.861679 3.003004 9.665544 6.584319 47 H 6.639305 7.883254 3.487504 10.582373 7.714854 48 H 6.080807 6.876957 4.191645 11.351620 6.942125 11 12 13 14 15 11 C 0.000000 12 C 2.536892 0.000000 13 C 3.346091 1.560951 0.000000 14 C 4.788215 2.564425 1.573314 0.000000 15 C 5.857346 3.936719 2.566777 1.540618 0.000000 16 C 5.449940 2.972545 2.529767 1.507700 2.493055 17 C 7.220563 4.777580 4.830546 3.932069 4.708639 18 C 6.653662 4.362436 4.280249 3.684996 4.376499 19 C 10.288029 8.918486 8.930245 8.938053 9.292967 20 C 7.339563 5.325311 5.285153 4.945011 5.504975 21 C 8.346563 6.376623 6.537802 6.165210 6.802224 22 C 9.206738 7.448122 7.600477 7.362234 7.916318 23 C 9.178252 7.630041 7.629875 7.559159 7.962715 24 C 8.268068 6.774028 6.587526 6.604409 6.891445 25 C 7.305174 5.579650 5.332927 5.240941 5.580862 26 C 3.238594 2.519455 1.528313 2.548392 3.021192 27 C 3.594692 3.580806 2.542519 3.645222 3.698684 28 C 4.245085 4.716210 3.818184 4.796403 4.709341 29 C 4.582099 5.072783 4.360287 5.148400 5.158269 30 C 4.302145 4.386925 3.855382 4.439014 4.694884 31 C 3.639565 3.108936 2.564268 3.132969 3.654853 32 H 3.136008 4.463536 5.196605 6.622727 7.587703 33 H 1.080773 2.873061 3.534905 4.854397 5.869001 34 H 4.269319 2.626879 1.934325 2.542479 3.136238 35 H 4.933210 2.773986 2.175049 1.092690 2.162340 36 H 8.144110 5.734696 5.889380 4.969873 5.710937 37 H 8.616343 6.541974 6.836167 6.335982 7.084248 38 H 10.055162 8.313989 8.565424 8.296258 8.897656 39 H 8.491570 7.222946 6.922025 7.075879 7.228392 40 H 6.736659 5.085704 4.608268 4.609814 4.803083 41 H 3.863557 3.822973 2.738481 3.892831 3.847411 42 H 5.407138 6.117660 5.443502 6.201177 6.128030 43 H 4.972503 5.062888 4.699956 5.107239 5.407663 44 H 2.767012 1.091070 2.192201 2.834928 4.255743 45 H 3.325443 1.090242 2.185237 2.755591 4.194526 46 H 5.999108 4.216111 2.774342 2.168161 1.091666 47 H 6.826301 4.737662 3.522097 2.180191 1.093278 48 H 5.829415 4.259439 2.827230 2.177552 1.092671 16 17 18 19 20 16 C 0.000000 17 C 2.446301 0.000000 18 C 2.239323 1.373239 0.000000 19 C 7.758426 6.634674 5.716316 0.000000 20 C 3.605413 2.543288 1.472335 4.244092 0.000000 21 C 4.739580 3.041554 2.509516 3.727794 1.405626 22 C 5.995698 4.422441 3.783416 2.459008 2.430233 23 C 6.342843 5.226966 4.283806 1.432526 2.811570 24 C 5.549527 4.957438 3.771697 2.460584 2.429657 25 C 4.163053 3.773914 2.491592 3.730174 1.405190 26 C 3.876256 6.263446 5.776436 10.311310 6.780133 27 C 4.903595 7.279295 6.601569 10.575784 7.416721 28 C 6.160085 8.572478 7.957678 11.921474 8.802417 29 C 6.600543 9.014737 8.588308 12.955677 9.583534 30 C 5.880653 8.222291 7.977863 12.750219 9.107359 31 C 4.529503 6.852573 6.613776 11.494279 7.765641 32 H 6.756764 7.931246 7.014294 8.743330 7.067160 33 H 5.726553 7.639787 7.205048 11.211065 8.041016 34 H 2.513030 4.260388 3.236003 7.105707 3.818008 35 H 2.123583 4.279549 4.344950 9.820797 5.712986 36 H 3.505766 1.079750 2.212190 6.627611 2.942439 37 H 4.850154 2.753278 2.734960 4.592787 2.164008 38 H 6.886493 5.087232 4.658176 2.677189 3.413725 39 H 6.187980 5.896218 4.640893 2.680358 3.412731 40 H 3.776804 4.041088 2.689219 4.604169 2.152741 41 H 4.936040 7.198265 6.344998 9.832525 6.974560 42 H 7.666786 10.083304 9.667230 13.977208 10.656874 43 H 6.514406 8.765288 8.663897 13.629323 9.868260 44 H 3.381465 5.120326 4.978513 9.827659 6.083319 45 H 2.562849 3.913442 3.503340 8.064721 4.426206 46 H 2.772951 4.832546 4.217564 8.601781 5.110790 47 H 2.707001 4.529362 4.431197 9.472928 5.615611 48 H 3.445067 5.739837 5.429528 10.266848 6.549319 21 22 23 24 25 21 C 0.000000 22 C 1.387821 0.000000 23 C 2.418434 1.405440 0.000000 24 C 2.791911 2.428345 1.404311 0.000000 25 C 2.418016 2.793495 2.419266 1.388811 0.000000 26 C 8.055772 9.095289 9.050015 7.935491 6.725738 27 C 8.749735 9.656699 9.413201 8.187193 7.103348 28 C 10.136141 11.045255 10.781728 9.537387 8.476322 29 C 10.878913 11.887910 11.753165 10.565516 9.423088 30 C 10.337359 11.445610 11.473377 10.379979 9.149326 31 C 8.973496 10.104388 10.189680 9.144980 7.883004 32 H 7.860326 8.280126 7.964694 7.171508 6.691366 33 H 9.077595 10.023200 10.051252 9.122503 8.078563 34 H 5.150346 6.028843 5.858900 4.726570 3.547825 35 H 6.823208 8.092203 8.418677 7.550549 6.173779 36 H 2.939014 4.264532 5.291742 5.298150 4.297979 37 H 1.084985 2.135889 3.396065 3.876613 3.406022 38 H 2.150521 1.084546 2.158797 3.409972 3.878002 39 H 3.876408 3.410208 2.157857 1.084509 2.150475 40 H 3.398877 3.876965 3.401954 2.146201 1.083488 41 H 8.325779 9.117830 8.741383 7.462540 6.480786 42 H 11.957928 12.956309 12.794238 11.587521 10.466618 43 H 11.049764 12.210580 12.323749 11.278415 10.015111 44 H 7.053047 8.203727 8.510434 7.725320 6.494191 45 H 5.379571 6.470621 6.756933 6.023169 4.836335 46 H 6.472441 7.457772 7.334695 6.169016 4.938995 47 H 6.821408 7.976258 8.127912 7.151832 5.838866 48 H 7.861574 8.962327 8.959366 7.836930 6.554841 26 27 28 29 30 26 C 0.000000 27 C 1.397987 0.000000 28 C 2.413079 1.389620 0.000000 29 C 2.832401 2.435927 1.389657 0.000000 30 C 2.450524 2.795579 2.389637 1.394564 0.000000 31 C 1.398291 2.385166 2.727689 2.398697 1.387503 32 H 5.606774 5.551644 6.368151 7.155821 7.199427 33 H 3.043748 3.481692 3.863092 3.891127 3.492899 34 H 3.210610 3.628910 5.018119 5.901397 5.656640 35 H 2.760187 4.044335 5.000929 5.053600 4.095531 36 H 7.316349 8.353849 9.641572 10.052413 9.214924 37 H 8.360697 9.193451 10.563570 11.191184 10.526030 38 H 10.074250 10.680044 12.069082 12.881100 12.392903 39 H 8.155061 8.222671 9.522730 10.645486 10.601457 40 H 5.904569 6.167831 7.521834 8.519786 8.337812 41 H 2.150461 1.081443 2.149020 3.409454 3.876855 42 H 3.915733 3.409227 2.147378 1.083660 2.170217 43 H 3.415492 3.878868 3.388977 2.170867 1.083976 44 H 2.736479 3.977770 4.907859 4.959405 4.028324 45 H 3.466206 4.490476 5.710448 6.129350 5.425523 46 H 3.343058 3.694055 4.799353 5.512632 5.284311 47 H 4.029492 4.758730 5.689407 6.021697 5.463368 48 H 2.683588 3.210981 3.973008 4.303852 3.920449 31 32 33 34 35 31 C 0.000000 32 H 6.475398 0.000000 33 H 3.039251 4.167499 0.000000 34 H 4.450192 4.864841 4.851996 0.000000 35 H 2.820814 7.141844 4.798209 3.538335 0.000000 36 H 7.848599 8.736213 8.571553 5.297131 5.226642 37 H 9.142479 8.352958 9.283199 5.690743 6.842012 38 H 11.037892 9.049748 10.876297 7.055020 8.964671 39 H 9.440783 7.185260 9.370246 4.996331 8.083907 40 H 7.127232 6.307521 7.469551 2.749549 5.624946 41 H 3.373421 5.179991 4.031246 3.192275 4.533280 42 H 3.394522 7.927339 4.653388 6.954219 6.062321 43 H 2.135906 7.999798 4.039515 6.573995 4.561713 44 H 2.794901 5.177902 2.740086 3.622629 2.602649 45 H 4.103361 4.600672 3.820791 2.522242 3.067908 46 H 4.282724 7.319462 6.165316 2.696142 3.063331 47 H 4.465445 8.554304 6.809794 3.956761 2.528225 48 H 3.115173 7.829166 5.677348 3.789267 2.480709 36 37 38 39 40 36 H 0.000000 37 H 2.317672 0.000000 38 H 4.726736 2.461984 0.000000 39 H 6.312542 4.961060 4.304386 0.000000 40 H 4.767376 4.301623 4.961481 2.477166 0.000000 41 H 8.273945 8.880629 10.163268 7.393953 5.499212 42 H 11.116954 12.274750 13.953896 11.627545 9.544450 43 H 9.707703 11.153490 13.125319 11.554111 9.247471 44 H 6.010838 7.074965 9.014604 8.234056 6.048939 45 H 4.819047 5.499623 7.296752 6.585779 4.516287 46 H 5.846178 6.911440 8.484812 6.390913 4.055345 47 H 5.425436 7.012603 8.908936 7.564973 5.174627 48 H 6.740358 8.146172 9.954373 8.096996 5.711716 41 42 43 44 45 41 H 0.000000 42 H 4.290657 0.000000 43 H 4.960236 2.535985 0.000000 44 H 4.466282 5.956519 4.502029 0.000000 45 H 4.570576 7.184972 6.069600 1.775209 0.000000 46 H 3.531365 6.475443 6.118923 4.770486 4.394434 47 H 4.925624 6.943660 6.045131 4.950073 4.851634 48 H 3.560780 5.207318 4.623295 4.450101 4.754513 46 47 48 46 H 0.000000 47 H 1.778675 0.000000 48 H 1.773152 1.774468 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320469 0.0726804 0.0650457 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2416242084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1829763484 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.029483 -0.001953 0.005665 Rot= 1.000000 0.000068 0.000334 -0.000637 Ang= 0.08 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48180245 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000021273 0.000011943 -0.000035138 2 9 -0.000006515 0.000011911 0.000003168 3 9 0.000003576 0.000001006 0.000001834 4 8 0.000013095 -0.000019942 0.000039072 5 7 0.000037549 0.000009579 -0.000007956 6 7 -0.000029184 -0.000050112 0.000037182 7 7 -0.000095976 -0.000022590 -0.000000723 8 7 -0.000080719 0.000070621 -0.000019977 9 7 -0.000076151 0.000040117 -0.000064368 10 6 0.000018668 0.000035547 -0.000050577 11 6 0.000097438 0.000088366 0.000017071 12 6 0.000024503 -0.000082218 -0.000006334 13 6 -0.000062403 0.000025605 -0.000014080 14 6 -0.000001874 0.000066492 -0.000019826 15 6 -0.000022793 0.000010169 0.000015388 16 6 0.000104019 -0.000080626 -0.000023542 17 6 -0.000068689 0.000012854 0.000036254 18 6 0.000079128 -0.000029457 -0.000079543 19 6 0.000182257 -0.000100716 0.000155415 20 6 -0.000028741 0.000006989 0.000031157 21 6 0.000006553 -0.000015486 0.000013904 22 6 -0.000087802 0.000034724 0.000006135 23 6 -0.000065741 0.000027634 0.000001211 24 6 0.000028824 -0.000008033 -0.000066064 25 6 -0.000017440 0.000034016 -0.000038160 26 6 -0.000022590 -0.000060473 0.000048004 27 6 -0.000010047 0.000021774 -0.000008438 28 6 0.000012668 -0.000004200 0.000036960 29 6 0.000018007 -0.000001344 -0.000030632 30 6 -0.000022111 -0.000003108 0.000002234 31 6 0.000013517 0.000014039 0.000014685 32 1 -0.000020339 -0.000009006 0.000004075 33 1 0.000017724 -0.000009288 -0.000005593 34 1 0.000037760 -0.000002917 -0.000050319 35 1 0.000007894 -0.000009003 0.000010996 36 1 -0.000019322 0.000009766 0.000022860 37 1 0.000016961 -0.000005200 0.000017111 38 1 0.000016934 -0.000003375 0.000008870 39 1 0.000039121 -0.000020357 -0.000001600 40 1 0.000020088 -0.000005879 -0.000012375 41 1 0.000006789 -0.000000987 0.000007940 42 1 -0.000007729 -0.000003688 0.000007207 43 1 0.000002732 -0.000002695 -0.000003182 44 1 -0.000024307 0.000024331 -0.000015961 45 1 -0.000014525 0.000019296 0.000003402 46 1 0.000000964 -0.000003914 -0.000002408 47 1 0.000009109 -0.000010921 -0.000003032 48 1 -0.000009610 -0.000011243 0.000017694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182257 RMS 0.000040532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152463 RMS 0.000025358 Search for a local minimum. Step number 51 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 DE= -4.55D-04 DEPred=-4.56D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 8.4090D-02 4.2604D-01 Trust test= 9.99D-01 RLast= 1.42D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00001 0.00003 0.00201 0.00225 0.00388 Eigenvalues --- 0.00420 0.00905 0.01012 0.01417 0.01533 Eigenvalues --- 0.01752 0.01855 0.01900 0.02017 0.02073 Eigenvalues --- 0.02083 0.02090 0.02111 0.02118 0.02136 Eigenvalues --- 0.02154 0.02159 0.02166 0.02187 0.02205 Eigenvalues --- 0.02211 0.02237 0.02257 0.02311 0.02400 Eigenvalues --- 0.02502 0.02713 0.03367 0.04382 0.04675 Eigenvalues --- 0.04828 0.05027 0.05132 0.05462 0.05567 Eigenvalues --- 0.05628 0.05766 0.06179 0.07014 0.07106 Eigenvalues --- 0.07658 0.07842 0.08675 0.09273 0.12418 Eigenvalues --- 0.12947 0.13577 0.15285 0.15471 0.15647 Eigenvalues --- 0.15808 0.15923 0.15969 0.15990 0.16009 Eigenvalues --- 0.16043 0.16100 0.16155 0.16511 0.17480 Eigenvalues --- 0.18041 0.18869 0.19796 0.20891 0.21855 Eigenvalues --- 0.22085 0.22432 0.22574 0.23005 0.23545 Eigenvalues --- 0.23762 0.24038 0.24444 0.24809 0.24949 Eigenvalues --- 0.25161 0.25417 0.25459 0.25887 0.26792 Eigenvalues --- 0.27573 0.28173 0.28556 0.29509 0.30187 Eigenvalues --- 0.31040 0.32850 0.33972 0.34170 0.34367 Eigenvalues --- 0.34403 0.34751 0.35000 0.35239 0.35407 Eigenvalues --- 0.35467 0.35503 0.35651 0.35720 0.35908 Eigenvalues --- 0.36033 0.36266 0.36854 0.37238 0.37835 Eigenvalues --- 0.38313 0.38786 0.39164 0.42355 0.43199 Eigenvalues --- 0.43458 0.43800 0.44948 0.45578 0.45871 Eigenvalues --- 0.46184 0.46731 0.46922 0.47007 0.47739 Eigenvalues --- 0.48763 0.49386 0.51132 0.51777 0.52339 Eigenvalues --- 0.54457 0.54784 0.55094 0.56953 0.60325 Eigenvalues --- 0.62546 0.70502 1.31612 Eigenvalue 1 is 1.01D-05 Eigenvector: D19 D18 D17 D76 D75 1 -0.36020 -0.35481 -0.32360 -0.29379 -0.28322 D74 D73 D16 D15 D14 1 -0.28192 -0.27135 -0.24643 -0.24105 -0.20984 Eigenvalue 2 is 2.94D-05 Eigenvector: D12 D9 D13 D19 D76 1 0.26893 -0.24343 0.23624 -0.23077 0.22492 D7 D6 D75 D18 D17 1 -0.21674 -0.21458 0.21124 -0.19452 -0.19234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 RFO step: Lambda=-1.08530625D-06. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.25103 0.00000 0.74897 Iteration 1 RMS(Cart)= 0.00190791 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31634 0.00001 0.00012 0.00000 0.00012 3.31646 R2 3.26902 0.00003 0.00008 0.00000 0.00008 3.26910 R3 2.58098 0.00001 0.00002 0.00000 0.00002 2.58100 R4 2.54677 0.00000 0.00001 0.00000 0.00001 2.54678 R5 2.66319 0.00005 0.00008 0.00000 0.00008 2.66327 R6 1.84295 -0.00005 -0.00009 0.00000 -0.00009 1.84286 R7 2.57172 -0.00001 -0.00002 0.00000 -0.00002 2.57170 R8 2.55915 0.00005 0.00006 0.00000 0.00006 2.55921 R9 2.73521 0.00005 0.00005 0.00000 0.00005 2.73526 R10 2.50370 0.00002 0.00006 0.00000 0.00006 2.50376 R11 2.57888 -0.00001 -0.00004 0.00000 -0.00004 2.57883 R12 2.49817 -0.00010 -0.00014 0.00000 -0.00014 2.49803 R13 2.46475 -0.00007 -0.00016 0.00000 -0.00016 2.46459 R14 2.61747 -0.00000 -0.00002 0.00000 -0.00002 2.61745 R15 2.19864 -0.00011 -0.00007 0.00000 -0.00007 2.19857 R16 2.04308 -0.00002 -0.00003 0.00000 -0.00003 2.04305 R17 2.04236 -0.00001 -0.00001 0.00000 -0.00001 2.04236 R18 2.94977 -0.00002 -0.00007 0.00000 -0.00007 2.94970 R19 2.06182 0.00004 0.00008 0.00000 0.00008 2.06191 R20 2.06026 -0.00000 0.00001 0.00000 0.00001 2.06026 R21 2.97313 -0.00003 -0.00019 0.00000 -0.00019 2.97295 R22 2.88809 -0.00009 -0.00015 0.00000 -0.00015 2.88794 R23 2.91135 -0.00001 -0.00001 0.00000 -0.00001 2.91134 R24 2.84914 -0.00004 -0.00001 0.00000 -0.00001 2.84913 R25 2.06488 -0.00001 -0.00003 0.00000 -0.00003 2.06485 R26 2.06295 0.00000 0.00002 0.00000 0.00002 2.06297 R27 2.06600 -0.00000 -0.00000 0.00000 -0.00000 2.06599 R28 2.06485 -0.00002 -0.00004 0.00000 -0.00004 2.06481 R29 2.59505 0.00010 0.00017 0.00000 0.00017 2.59521 R30 2.04043 0.00003 0.00005 0.00000 0.00005 2.04048 R31 2.78231 0.00006 0.00011 0.00000 0.00011 2.78242 R32 2.70708 0.00015 0.00029 0.00000 0.00029 2.70737 R33 2.65625 0.00004 0.00006 0.00000 0.00006 2.65631 R34 2.65542 0.00006 0.00010 0.00000 0.00010 2.65552 R35 2.62260 -0.00000 -0.00003 0.00000 -0.00003 2.62257 R36 2.05032 -0.00001 -0.00002 0.00000 -0.00002 2.05031 R37 2.65590 0.00006 0.00008 0.00000 0.00008 2.65597 R38 2.04950 0.00001 0.00001 0.00000 0.00001 2.04951 R39 2.65376 0.00009 0.00013 0.00000 0.00013 2.65390 R40 2.62447 0.00007 0.00010 0.00000 0.00010 2.62458 R41 2.04943 0.00004 0.00008 0.00000 0.00008 2.04951 R42 2.04750 0.00002 0.00002 0.00000 0.00002 2.04752 R43 2.64181 -0.00002 -0.00000 0.00000 -0.00000 2.64181 R44 2.64239 0.00000 0.00001 0.00000 0.00001 2.64240 R45 2.62600 -0.00003 -0.00005 0.00000 -0.00005 2.62595 R46 2.04363 0.00001 0.00001 0.00000 0.00001 2.04364 R47 2.62607 0.00001 0.00001 0.00000 0.00001 2.62609 R48 2.63534 0.00002 0.00004 0.00000 0.00004 2.63538 R49 2.04782 -0.00001 -0.00002 0.00000 -0.00002 2.04780 R50 2.62200 0.00001 0.00002 0.00000 0.00002 2.62202 R51 2.04842 -0.00000 -0.00000 0.00000 -0.00000 2.04841 A1 1.55632 0.00000 -0.00000 0.00000 -0.00000 1.55631 A2 1.86777 0.00007 0.00021 0.00000 0.00021 1.86798 A3 1.91202 0.00000 0.00002 0.00000 0.00002 1.91204 A4 2.10215 -0.00006 -0.00013 0.00000 -0.00013 2.10202 A5 2.26458 0.00006 0.00018 0.00000 0.00018 2.26476 A6 1.78306 -0.00004 -0.00005 0.00000 -0.00005 1.78301 A7 1.78645 0.00001 0.00004 0.00000 0.00004 1.78650 A8 1.96715 0.00003 0.00013 0.00000 0.00013 1.96728 A9 2.01420 0.00002 0.00001 0.00000 0.00001 2.01421 A10 2.12119 -0.00002 -0.00010 0.00000 -0.00010 2.12109 A11 2.14777 0.00001 0.00010 0.00000 0.00010 2.14787 A12 1.92895 0.00000 -0.00001 0.00000 -0.00001 1.92894 A13 2.14231 0.00001 0.00001 0.00000 0.00001 2.14231 A14 2.21193 -0.00001 0.00001 0.00000 0.00001 2.21193 A15 1.95489 0.00007 0.00009 0.00000 0.00009 1.95498 A16 1.90920 -0.00002 -0.00010 0.00000 -0.00010 1.90910 A17 1.85696 -0.00003 0.00002 0.00000 0.00002 1.85698 A18 1.92416 -0.00002 -0.00014 0.00000 -0.00014 1.92402 A19 1.91547 -0.00001 0.00026 0.00000 0.00026 1.91573 A20 1.90141 0.00000 -0.00013 0.00000 -0.00013 1.90128 A21 1.91812 0.00002 0.00018 0.00000 0.00018 1.91830 A22 1.92494 0.00002 0.00008 0.00000 0.00008 1.92502 A23 1.86803 -0.00003 -0.00019 0.00000 -0.00019 1.86784 A24 1.91650 -0.00002 -0.00007 0.00000 -0.00007 1.91643 A25 1.90728 0.00001 -0.00018 0.00000 -0.00018 1.90711 A26 1.92838 0.00002 0.00018 0.00000 0.00018 1.92856 A27 1.93781 0.00005 0.00017 0.00000 0.00017 1.93798 A28 1.92629 -0.00003 0.00000 0.00000 0.00000 1.92630 A29 1.88467 -0.00000 0.00007 0.00000 0.00007 1.88474 A30 1.91523 -0.00003 -0.00017 0.00000 -0.00017 1.91507 A31 1.90622 -0.00001 0.00000 0.00000 0.00000 1.90622 A32 1.89272 0.00001 -0.00008 0.00000 -0.00008 1.89264 A33 1.91520 0.00000 -0.00004 0.00000 -0.00004 1.91515 A34 1.93009 0.00001 0.00009 0.00000 0.00009 1.93018 A35 1.92708 0.00001 0.00006 0.00000 0.00006 1.92714 A36 1.90222 -0.00001 -0.00008 0.00000 -0.00008 1.90214 A37 1.89431 -0.00000 0.00002 0.00000 0.00002 1.89433 A38 1.89432 -0.00001 -0.00006 0.00000 -0.00006 1.89426 A39 1.98102 0.00001 -0.00003 0.00000 -0.00003 1.98099 A40 2.13940 -0.00003 -0.00028 0.00000 -0.00028 2.13912 A41 2.16273 0.00002 0.00031 0.00000 0.00031 2.16304 A42 1.93172 -0.00003 -0.00004 0.00000 -0.00004 1.93168 A43 2.11011 0.00000 -0.00009 0.00000 -0.00009 2.11003 A44 2.24105 0.00002 0.00013 0.00000 0.00013 2.24118 A45 1.98849 -0.00002 -0.00006 0.00000 -0.00006 1.98843 A46 2.08389 0.00001 0.00002 0.00000 0.00002 2.08391 A47 2.21075 0.00001 0.00004 0.00000 0.00004 2.21079 A48 2.11815 0.00003 0.00012 0.00000 0.00012 2.11827 A49 2.09350 -0.00002 -0.00004 0.00000 -0.00004 2.09346 A50 2.07154 -0.00001 -0.00007 0.00000 -0.00007 2.07146 A51 2.11029 0.00002 0.00007 0.00000 0.00007 2.11036 A52 2.09624 0.00001 0.00013 0.00000 0.00013 2.09637 A53 2.07647 -0.00003 -0.00020 0.00000 -0.00020 2.07627 A54 2.09351 0.00001 0.00002 0.00000 0.00002 2.09353 A55 2.10104 0.00001 0.00010 0.00000 0.00010 2.10114 A56 2.08859 -0.00002 -0.00012 0.00000 -0.00012 2.08847 A57 2.09612 0.00001 0.00003 0.00000 0.00003 2.09615 A58 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A59 2.08734 -0.00001 -0.00003 0.00000 -0.00003 2.08731 A60 2.09488 -0.00001 -0.00003 0.00000 -0.00003 2.09485 A61 2.08876 -0.00001 -0.00006 0.00000 -0.00006 2.08870 A62 2.09954 0.00002 0.00009 0.00000 0.00009 2.09964 A63 2.10875 0.00000 0.00004 0.00000 0.00004 2.10880 A64 2.08053 0.00002 0.00012 0.00000 0.00012 2.08065 A65 2.09389 -0.00002 -0.00016 0.00000 -0.00016 2.09373 A66 2.10462 -0.00005 -0.00009 0.00000 -0.00009 2.10453 A67 2.13472 0.00004 0.00011 0.00000 0.00011 2.13483 A68 2.04333 0.00001 -0.00003 0.00000 -0.00003 2.04331 A69 2.09287 0.00001 0.00005 0.00000 0.00005 2.09292 A70 2.09011 -0.00001 -0.00003 0.00000 -0.00003 2.09007 A71 2.10014 -0.00000 -0.00002 0.00000 -0.00002 2.10013 A72 2.07177 -0.00000 -0.00001 0.00000 -0.00001 2.07176 A73 2.07450 0.00000 0.00001 0.00000 0.00001 2.07450 A74 2.13692 -0.00000 -0.00000 0.00000 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-0.00110 0.98625 D63 2.35448 -0.00001 0.00108 0.00000 0.00108 2.35557 D64 -0.79717 -0.00000 0.00127 0.00000 0.00127 -0.79590 D65 -1.78766 0.00001 0.00118 0.00000 0.00118 -1.78648 D66 1.34387 0.00002 0.00137 0.00000 0.00137 1.34524 D67 0.29326 -0.00001 0.00105 0.00000 0.00105 0.29431 D68 -2.85839 0.00001 0.00123 0.00000 0.00123 -2.85716 D69 -0.01319 0.00001 0.00025 0.00000 0.00025 -0.01294 D70 3.13965 0.00001 0.00014 0.00000 0.00014 3.13979 D71 3.10178 0.00001 0.00051 0.00000 0.00051 3.10229 D72 -0.02856 0.00001 0.00040 0.00000 0.00040 -0.02817 D73 2.88130 0.00000 0.00167 0.00000 0.00167 2.88297 D74 -0.26070 0.00000 0.00156 0.00000 0.00156 -0.25915 D75 -0.27209 0.00001 0.00179 0.00000 0.00179 -0.27031 D76 2.86909 0.00001 0.00167 0.00000 0.00167 2.87076 D77 3.12932 -0.00001 -0.00016 0.00000 -0.00016 3.12917 D78 -0.03330 -0.00001 -0.00012 0.00000 -0.00012 -0.03342 D79 -0.01187 -0.00000 -0.00004 0.00000 -0.00004 -0.01191 D80 3.10870 -0.00000 -0.00000 0.00000 -0.00000 3.10869 D81 -3.13263 0.00001 0.00026 0.00000 0.00026 -3.13236 D82 0.00276 0.00000 0.00011 0.00000 0.00011 0.00287 D83 0.00857 0.00001 0.00015 0.00000 0.00015 0.00872 D84 -3.13923 0.00000 -0.00000 0.00000 -0.00000 -3.13924 D85 0.00651 -0.00000 -0.00009 0.00000 -0.00009 0.00642 D86 3.13818 -0.00000 -0.00006 0.00000 -0.00006 3.13811 D87 -3.11428 -0.00000 -0.00013 0.00000 -0.00013 -3.11442 D88 0.01738 -0.00000 -0.00010 0.00000 -0.00010 0.01727 D89 3.14100 0.00000 0.00017 0.00000 0.00017 3.14117 D90 0.00229 0.00000 0.00012 0.00000 0.00012 0.00240 D91 0.00927 0.00000 0.00014 0.00000 0.00014 0.00940 D92 -3.12945 0.00000 0.00009 0.00000 0.00009 -3.12936 D93 3.13894 -0.00000 -0.00006 0.00000 -0.00006 3.13888 D94 -0.00075 -0.00000 -0.00004 0.00000 -0.00004 -0.00080 D95 -0.00554 -0.00000 -0.00001 0.00000 -0.00001 -0.00554 D96 3.13795 0.00000 0.00001 0.00000 0.00001 3.13796 D97 0.00003 -0.00000 -0.00013 0.00000 -0.00013 -0.00010 D98 -3.13531 0.00000 0.00003 0.00000 0.00003 -3.13528 D99 3.13972 -0.00001 -0.00014 0.00000 -0.00014 3.13957 D100 0.00438 0.00000 0.00001 0.00000 0.00001 0.00439 D101 -3.10871 0.00000 0.00014 0.00000 0.00014 -3.10857 D102 0.02046 -0.00000 0.00018 0.00000 0.00018 0.02063 D103 -0.00070 -0.00001 -0.00031 0.00000 -0.00031 -0.00102 D104 3.12847 -0.00001 -0.00028 0.00000 -0.00028 3.12819 D105 -0.02568 0.00000 -0.00005 0.00000 -0.00005 -0.02573 D106 3.10586 0.00000 0.00013 0.00000 0.00013 3.10598 D107 -3.13307 0.00001 0.00042 0.00000 0.00042 -3.13265 D108 -0.00153 0.00001 0.00059 0.00000 0.00059 -0.00094 D109 -3.14111 -0.00000 -0.00003 0.00000 -0.00003 -3.14114 D110 0.00245 -0.00000 -0.00012 0.00000 -0.00012 0.00233 D111 0.01298 0.00000 -0.00007 0.00000 -0.00007 0.01291 D112 -3.12664 -0.00000 -0.00016 0.00000 -0.00016 -3.12680 D113 -3.14155 0.00000 0.00021 0.00000 0.00021 -3.14133 D114 -0.00185 0.00000 0.00018 0.00000 0.00018 -0.00167 D115 -0.00192 0.00001 0.00031 0.00000 0.00031 -0.00162 D116 3.13777 0.00001 0.00027 0.00000 0.00027 3.13804 D117 -0.00030 -0.00000 -0.00004 0.00000 -0.00004 -0.00034 D118 3.14141 -0.00000 -0.00014 0.00000 -0.00014 3.14127 D119 -3.13996 0.00000 -0.00000 0.00000 -0.00000 -3.13997 D120 0.00175 -0.00000 -0.00010 0.00000 -0.00010 0.00165 D121 3.13376 -0.00001 -0.00024 0.00000 -0.00024 3.13352 D122 0.00205 -0.00001 -0.00042 0.00000 -0.00042 0.00164 D123 -0.00795 -0.00000 -0.00015 0.00000 -0.00015 -0.00809 D124 -3.13966 -0.00001 -0.00032 0.00000 -0.00032 -3.13998 Item Value Threshold Converged? Maximum Force 0.000152 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.009562 0.000006 NO RMS Displacement 0.001908 0.000004 NO Predicted change in Energy=-4.781681D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012654 7.924572 6.660159 2 9 0 -2.047133 10.794744 2.837170 3 9 0 2.376265 9.523792 -0.064865 4 8 0 1.081330 8.395124 4.429019 5 7 0 1.118116 11.149289 5.103168 6 7 0 2.119346 10.855094 5.976665 7 7 0 2.779157 12.463671 4.511645 8 7 0 -0.512509 7.354928 6.483299 9 7 0 3.788563 4.319697 12.032335 10 6 0 3.084567 11.671472 5.580028 11 6 0 1.538094 12.101237 4.236288 12 6 0 -0.117466 10.395626 5.123214 13 6 0 -0.068262 9.165844 4.163179 14 6 0 -1.364564 8.293675 4.347379 15 6 0 -1.341198 7.065083 3.418127 16 6 0 -1.495945 7.845109 5.780789 17 6 0 -2.218906 7.247988 8.040329 18 6 0 -0.892228 7.016230 7.771549 19 6 0 2.999499 4.781045 11.312534 20 6 0 0.106289 6.451323 8.694474 21 6 0 -0.134269 6.378534 10.077480 22 6 0 0.807530 5.830815 10.937142 23 6 0 2.024753 5.346634 10.427913 24 6 0 2.279563 5.424192 9.049021 25 6 0 1.329194 5.970660 8.196307 26 6 0 0.046017 9.656601 2.720407 27 6 0 1.172551 9.349271 1.951748 28 6 0 1.280070 9.835563 0.654472 29 6 0 0.300811 10.632281 0.073559 30 6 0 -0.827980 10.947255 0.829526 31 6 0 -0.932377 10.457731 2.123611 32 1 0 4.041284 11.702065 6.082630 33 1 0 0.913508 12.485485 3.442369 34 1 0 0.968554 8.011523 5.318481 35 1 0 -2.227907 8.915834 4.099401 36 1 0 -2.765577 7.040986 8.948192 37 1 0 -1.057631 6.770667 10.490766 38 1 0 0.614357 5.781878 12.003230 39 1 0 3.219822 5.054050 8.655116 40 1 0 1.524450 6.024623 7.131914 41 1 0 1.961834 8.743014 2.374847 42 1 0 0.426833 10.992846 -0.940545 43 1 0 -1.626439 11.564309 0.433665 44 1 0 -0.946394 11.051949 4.853679 45 1 0 -0.254379 10.056321 6.150230 46 1 0 -0.444409 6.473477 3.611852 47 1 0 -2.222523 6.440021 3.584908 48 1 0 -1.330974 7.378881 2.371554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877024 0.000000 3 F 8.764925 5.440917 0.000000 4 O 4.686162 4.251993 4.811002 0.000000 5 N 5.466835 3.908869 5.561812 2.835711 0.000000 6 N 5.949163 5.217243 6.191806 3.086120 1.360885 7 N 7.665808 5.374222 5.454325 4.409367 2.199217 8 N 2.570311 5.242296 7.478465 2.800428 4.354409 9 N 9.386796 12.670147 13.244600 9.041494 10.089002 10 C 7.237544 5.884409 6.081039 4.009018 2.089737 11 C 6.635434 4.064272 5.083864 3.739124 1.354277 12 C 4.104927 3.018096 5.821937 2.433316 1.447437 13 C 4.055257 2.885749 4.896958 1.409341 2.495021 14 C 2.863807 3.000330 5.913957 2.449358 3.858685 15 C 3.747434 3.840082 5.656502 2.942712 5.056514 16 C 1.754997 4.203457 7.209969 2.961781 4.267329 17 C 1.729933 6.299353 9.591092 5.024842 5.914624 18 C 2.560563 6.321319 8.853265 4.119319 5.314501 19 C 8.226319 11.552699 12.342094 8.007728 9.091224 20 C 4.004586 7.603325 9.556091 4.787815 5.999346 21 C 4.727940 8.693909 10.911581 6.119594 7.005166 22 C 6.104933 9.919639 11.710814 7.000450 7.900498 23 C 6.798324 10.192230 11.299142 6.794856 7.927529 24 C 6.321876 9.281714 9.993948 5.621976 7.049500 25 C 5.002916 7.961892 9.053622 4.486861 6.035749 26 C 5.279871 2.385431 3.633929 2.362743 3.009164 27 C 6.458702 3.638643 2.355019 2.656236 3.629666 28 C 7.625460 4.093223 1.347699 4.044944 4.641445 29 C 7.854556 3.629983 2.356994 4.958238 5.121744 30 C 6.921394 2.353769 3.618476 4.807825 4.700226 31 C 5.596849 1.365806 4.075387 3.691107 3.682464 32 H 8.022533 6.958812 6.731186 4.736203 3.132063 33 H 6.824284 3.462697 4.817881 4.211021 2.141387 34 H 4.202104 4.795581 5.766197 0.975198 3.148700 35 H 2.855856 2.270729 6.237718 3.366131 4.146292 36 H 2.465130 7.207736 10.669493 6.087308 6.837064 37 H 4.452770 8.703439 11.436463 6.630143 7.275467 38 H 6.804025 10.780956 12.757161 8.025945 8.756354 39 H 7.145874 9.723419 9.835052 5.796190 7.361076 40 H 4.941424 7.345413 8.047572 3.622330 5.526584 41 H 6.616591 4.527157 2.594911 2.261844 3.734402 42 H 8.889043 4.520053 2.593303 6.000729 6.085131 43 H 7.344284 2.558525 4.520385 5.773959 5.432227 44 H 4.160924 2.311729 6.129226 3.369083 2.081808 45 H 3.523132 3.838698 6.769880 2.739755 2.043199 46 H 4.241902 4.673564 5.547871 2.586189 5.150605 47 H 3.505049 4.421933 6.631693 3.930700 5.970109 48 H 4.638746 3.521052 4.927515 3.329434 5.260774 6 7 8 9 10 6 N 0.000000 7 N 2.273578 0.000000 8 N 4.408458 6.389190 0.000000 9 N 9.064702 11.131216 7.648767 0.000000 10 C 1.324932 1.364660 5.690993 9.806960 0.000000 11 C 2.218025 1.321900 5.637506 11.242566 2.093302 12 C 2.437790 3.611268 3.354361 9.995495 3.476993 13 C 3.305742 4.370914 2.976530 10.014183 4.269188 14 C 4.620938 5.881010 2.483827 10.070043 5.720463 15 C 5.734603 6.878798 3.188419 10.395007 6.743888 16 C 4.708366 6.420151 1.304203 8.912709 5.971804 17 C 6.007524 8.039626 2.312481 7.784644 7.331242 18 C 5.198852 7.333530 1.385096 6.880071 6.502995 19 C 8.132664 10.262718 6.502352 1.163433 8.963640 20 C 5.552664 7.796705 2.467531 5.407798 6.769037 21 C 6.475728 8.746168 3.743601 4.842404 7.655271 22 C 7.181265 9.442939 4.888981 3.517028 8.246019 23 C 7.082774 9.285665 5.102051 2.596111 8.039202 24 C 6.241773 8.389973 4.255154 3.520959 7.190998 25 C 5.422992 7.605151 2.870969 4.846574 6.513486 26 C 4.042066 4.307927 4.446235 11.366670 4.633564 27 C 4.400441 4.339786 5.229893 11.565394 4.713049 28 C 5.483573 4.902245 6.583473 12.890814 5.557686 29 C 6.180889 5.403037 7.244812 13.965151 6.257030 30 C 5.931970 5.372984 6.705929 13.810862 6.196755 31 C 4.931221 4.847885 5.367547 12.575593 5.436527 32 H 2.102959 2.154298 6.308341 9.484841 1.081135 33 H 3.245748 2.150459 6.132161 12.195636 3.153681 34 H 3.137424 4.873489 1.995361 8.164426 4.235699 35 H 5.116977 6.150430 3.325957 10.966030 6.165077 36 H 6.873127 8.934906 3.354188 7.737835 8.185971 37 H 6.866792 9.103907 4.086357 5.645288 8.080287 38 H 8.020100 10.269205 5.849269 3.494911 9.057968 39 H 6.483615 8.500884 4.892967 3.502620 7.298269 40 H 5.002195 7.064096 2.517859 5.661016 6.060464 41 H 4.178371 4.367747 4.992849 10.778207 4.484370 42 H 7.122596 6.117446 8.320473 14.970897 7.074034 43 H 6.727462 6.070260 7.453711 14.708358 6.977830 44 H 3.270874 3.998710 4.063482 10.921361 4.142468 45 H 2.510525 4.205073 2.734061 9.157150 3.752653 46 H 5.600335 6.861737 3.004464 9.667541 6.583809 47 H 6.638163 7.884162 3.487388 10.582435 7.714518 48 H 6.081579 6.879554 4.192482 11.353367 6.943893 11 12 13 14 15 11 C 0.000000 12 C 2.537050 0.000000 13 C 3.346977 1.560914 0.000000 14 C 4.789080 2.564248 1.573215 0.000000 15 C 5.858545 3.936668 2.566839 1.540615 0.000000 16 C 5.450275 2.972835 2.529680 1.507692 2.492902 17 C 7.220788 4.778413 4.830707 3.932078 4.708352 18 C 6.652956 4.362827 4.280198 3.685093 4.376785 19 C 10.285629 8.918894 8.930336 8.938512 9.294092 20 C 7.338052 5.325551 5.285048 4.945190 5.505612 21 C 8.346594 6.378249 6.538533 6.165667 6.802574 22 C 9.206158 7.449488 7.601053 7.362652 7.916820 23 C 9.175931 7.630286 7.629809 7.559459 7.963655 24 C 8.264085 6.772951 6.586630 6.604470 6.892706 25 C 7.301326 5.578266 5.331811 5.240895 5.582093 26 C 3.240437 2.519199 1.528232 2.548400 3.021116 27 C 3.595283 3.580111 2.542378 3.645583 3.699555 28 C 4.246088 4.715552 3.818055 4.796776 4.710031 29 C 4.584432 5.072473 4.360234 5.148601 5.158219 30 C 4.305346 4.386898 3.855364 4.438997 4.694199 31 C 3.642491 3.108947 2.564275 3.132901 3.654171 32 H 3.135965 4.463459 5.196642 6.622040 7.587641 33 H 1.080770 2.873266 3.536023 4.855917 5.870694 34 H 4.268639 2.627074 1.934469 2.542850 3.137204 35 H 4.934398 2.773434 2.175003 1.092674 2.162329 36 H 8.144309 5.735553 5.889557 4.969865 5.710610 37 H 8.618077 6.544835 6.837696 6.336795 7.084442 38 H 10.055494 8.316061 8.566423 8.296825 8.898023 39 H 8.486288 7.221098 6.920683 7.075900 7.230022 40 H 6.731276 5.082956 4.606234 4.609624 4.804864 41 H 3.862923 3.822059 2.738285 3.893290 3.848884 42 H 5.409532 6.117361 5.443441 6.201352 6.127910 43 H 4.976194 5.063071 4.699981 5.107130 5.406608 44 H 2.766741 1.091114 2.192099 2.835362 4.255794 45 H 3.325329 1.090245 2.185397 2.754941 4.194409 46 H 5.999326 4.215965 2.773858 2.168134 1.091676 47 H 6.827584 4.737559 3.522123 2.180250 1.093277 48 H 5.831761 4.259694 2.828003 2.177582 1.092652 16 17 18 19 20 16 C 0.000000 17 C 2.446374 0.000000 18 C 2.239340 1.373328 0.000000 19 C 7.758718 6.635125 5.716656 0.000000 20 C 3.605462 2.543445 1.472395 4.244376 0.000000 21 C 4.739890 3.041652 2.509676 3.727979 1.405657 22 C 5.995945 4.422580 3.783565 2.459200 2.430293 23 C 6.342985 5.227270 4.283993 1.432680 2.811699 24 C 5.549472 4.957813 3.771840 2.460780 2.429778 25 C 4.162896 3.774243 2.491656 3.730411 1.405241 26 C 3.876220 6.263613 5.776322 10.311098 6.779891 27 C 4.903562 7.279298 6.601247 10.575005 7.416156 28 C 6.160137 8.572587 7.957405 11.920523 8.801845 29 C 6.600692 9.015089 8.588261 12.955093 9.583237 30 C 5.880858 8.222829 7.978018 12.750105 9.107341 31 C 4.529719 6.853113 6.613981 11.494378 7.765718 32 H 6.754860 7.928516 7.010638 8.737146 7.062309 33 H 5.727719 7.640983 7.205223 11.209338 8.040356 34 H 2.513002 4.260439 3.235840 7.105589 3.817729 35 H 2.123508 4.279334 4.344791 9.820974 5.712879 36 H 3.505856 1.079776 2.212361 6.628238 2.942735 37 H 4.850818 2.753369 2.735288 4.592842 2.164106 38 H 6.886877 5.087381 4.658385 2.677242 3.413818 39 H 6.187910 5.896702 4.641098 2.680475 3.412918 40 H 3.776572 4.041602 2.689377 4.604328 2.152869 41 H 4.935880 7.198012 6.344434 9.831388 6.973707 42 H 7.666920 10.083650 9.667160 13.976517 10.656537 43 H 6.514692 8.766013 8.664216 13.629444 9.868432 44 H 3.383099 5.122903 4.980354 9.829095 6.084867 45 H 2.562700 3.913895 3.503952 8.066328 4.427107 46 H 2.773335 4.833230 4.218791 8.603797 5.112417 47 H 2.706304 4.528090 4.430537 9.473009 5.615261 48 H 3.444919 5.739387 5.429914 10.268538 6.550222 21 22 23 24 25 21 C 0.000000 22 C 1.387804 0.000000 23 C 2.418470 1.405481 0.000000 24 C 2.791967 2.428420 1.404382 0.000000 25 C 2.418035 2.793540 2.419354 1.388866 0.000000 26 C 8.056348 9.095673 9.049689 7.934316 6.724447 27 C 8.749890 9.656607 9.412371 8.185536 7.101695 28 C 10.136295 11.045117 10.780779 9.535598 8.474619 29 C 10.879435 11.888157 11.752562 10.564023 9.421642 30 C 10.338234 11.446254 11.473189 10.378879 9.148189 31 C 8.974456 10.105145 10.189670 9.144090 7.882015 32 H 7.857102 8.276172 7.958605 7.163437 6.683717 33 H 9.078402 10.023347 10.049671 9.119349 8.075622 34 H 5.150819 6.029159 5.858625 4.725458 3.546416 35 H 6.823389 8.092337 8.418692 7.550337 6.173464 36 H 2.939033 4.264684 5.292227 5.298833 4.298614 37 H 1.084975 2.135742 3.396014 3.876659 3.406095 38 H 2.150570 1.084553 2.158767 3.410015 3.878052 39 H 3.876507 3.410302 2.157917 1.084552 2.150617 40 H 3.398964 3.877021 3.401997 2.146161 1.083499 41 H 8.325561 9.117358 8.740208 7.460572 6.478857 42 H 11.958411 12.956502 12.793550 11.585938 10.465118 43 H 11.050882 12.211478 12.323786 11.277511 10.014155 44 H 7.056093 8.206400 8.511782 7.725241 6.493917 45 H 5.381806 6.472795 6.758267 6.023327 4.835986 46 H 6.473758 7.459238 7.336568 6.171210 4.941227 47 H 6.820416 7.975443 8.127827 7.152427 5.839520 48 H 7.862194 8.963203 8.960796 7.838708 6.556473 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413090 1.389592 0.000000 29 C 2.832433 2.435907 1.389665 0.000000 30 C 2.450528 2.795542 2.389639 1.394583 0.000000 31 C 1.398295 2.385150 2.727706 2.398736 1.387511 32 H 5.608086 5.552428 6.369697 7.158528 7.202401 33 H 3.045711 3.482082 3.863784 3.893411 3.496553 34 H 3.210506 3.628509 5.017684 5.901141 5.656569 35 H 2.760632 4.045169 5.001933 5.054504 4.096162 36 H 7.316544 8.353877 9.641718 10.052823 9.215528 37 H 8.362125 9.194440 10.564616 11.192660 10.527877 38 H 10.075083 10.680363 12.069376 12.881839 12.394076 39 H 8.153360 8.220424 9.520284 10.643327 10.599736 40 H 5.902409 6.165326 7.519325 8.517523 8.335846 41 H 2.150444 1.081447 2.148989 3.409436 3.876822 42 H 3.915756 3.409222 2.147416 1.083649 2.170204 43 H 3.415501 3.878829 3.388969 2.170862 1.083974 44 H 2.735457 3.976209 4.906127 4.957942 4.027256 45 H 3.466078 4.490355 5.710221 6.129102 5.425188 46 H 3.341776 3.693331 4.798286 5.510946 5.282343 47 H 4.029892 4.759987 5.690810 6.022611 5.463702 48 H 2.684365 3.213458 3.975073 4.304430 3.919712 31 32 33 34 35 31 C 0.000000 32 H 6.477616 0.000000 33 H 3.042729 4.167459 0.000000 34 H 4.450244 4.862684 4.851718 0.000000 35 H 2.821275 7.141361 4.800270 3.538545 0.000000 36 H 7.849184 8.733297 8.572767 5.297215 5.226368 37 H 9.144366 8.351604 9.285712 5.691896 6.842575 38 H 11.039152 9.046875 10.877325 7.055681 8.964968 39 H 9.439337 7.175555 9.365791 4.994796 8.083667 40 H 7.125416 6.298318 7.465169 2.746877 5.624538 41 H 3.373400 5.179552 4.030469 3.191656 4.534080 42 H 3.394533 7.930463 4.655616 6.953932 6.063224 43 H 2.135920 8.003304 4.043785 6.574018 4.562215 44 H 2.794023 5.177829 2.739719 3.623156 2.602728 45 H 4.102983 4.600627 3.820643 2.523603 3.066173 46 H 4.281034 7.318765 6.165785 2.697153 3.063279 47 H 4.465632 8.553538 6.811949 3.957002 2.528712 48 H 3.114431 7.830912 5.679944 3.791101 2.480357 36 37 38 39 40 36 H 0.000000 37 H 2.317259 0.000000 38 H 4.726792 2.461868 0.000000 39 H 6.313384 4.961148 4.304422 0.000000 40 H 4.768248 4.301814 4.961543 2.477184 0.000000 41 H 8.273705 8.881186 10.163158 7.391398 5.496422 42 H 11.117365 12.276209 13.954593 11.625266 9.542149 43 H 9.708515 11.155619 13.126786 11.552574 9.245689 44 H 6.013509 7.079442 9.018075 8.233048 6.047267 45 H 4.819435 5.502817 7.299533 6.585381 4.514701 46 H 5.846915 6.912584 8.486137 6.393424 4.058167 47 H 5.424102 7.011218 8.907816 7.566177 5.176255 48 H 6.739765 8.146549 9.955095 8.099243 5.713886 41 42 43 44 45 41 H 0.000000 42 H 4.290664 0.000000 43 H 4.960201 2.535931 0.000000 44 H 4.464704 5.955022 4.501278 0.000000 45 H 4.570546 7.184721 6.069241 1.775163 0.000000 46 H 3.531429 6.473645 6.116750 4.770380 4.395025 47 H 4.927157 6.944569 6.045162 4.950572 4.850989 48 H 3.564191 5.207747 4.621744 4.449750 4.754591 46 47 48 46 H 0.000000 47 H 1.778633 0.000000 48 H 1.773159 1.774415 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319977 0.0726973 0.0650471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2333524109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1747110432 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000620 -0.000375 0.000266 Rot= 1.000000 0.000008 0.000005 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180293 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005596 0.000002564 -0.000008868 2 9 -0.000001789 0.000002716 0.000000682 3 9 0.000001263 0.000000554 0.000000692 4 8 0.000003548 -0.000004790 0.000009264 5 7 0.000008890 0.000002507 -0.000002072 6 7 -0.000007095 -0.000012210 0.000009764 7 7 -0.000024142 -0.000005419 -0.000000162 8 7 -0.000020079 0.000017753 -0.000005142 9 7 -0.000019146 0.000010390 -0.000015821 10 6 0.000003823 0.000009102 -0.000012167 11 6 0.000024110 0.000022251 0.000004689 12 6 0.000005887 -0.000020452 -0.000001819 13 6 -0.000015620 0.000006183 -0.000003348 14 6 -0.000000371 0.000016337 -0.000005079 15 6 -0.000005385 0.000002205 0.000003619 16 6 0.000026258 -0.000020553 -0.000006167 17 6 -0.000016979 0.000002865 0.000008742 18 6 0.000019250 -0.000007553 -0.000019921 19 6 0.000045615 -0.000025154 0.000039288 20 6 -0.000007338 0.000001673 0.000007804 21 6 0.000001606 -0.000004008 0.000003408 22 6 -0.000022292 0.000008677 0.000001510 23 6 -0.000016742 0.000007139 0.000000370 24 6 0.000007203 -0.000001768 -0.000016455 25 6 -0.000004377 0.000008571 -0.000009427 26 6 -0.000005366 -0.000014955 0.000011840 27 6 -0.000002301 0.000005555 -0.000001929 28 6 0.000003472 -0.000000838 0.000009177 29 6 0.000004768 -0.000000340 -0.000007544 30 6 -0.000005231 -0.000000871 0.000000398 31 6 0.000003586 0.000003391 0.000003633 32 1 -0.000005446 -0.000001814 0.000001389 33 1 0.000004010 -0.000002162 -0.000001328 34 1 0.000009473 -0.000000705 -0.000012204 35 1 0.000001919 -0.000002391 0.000002479 36 1 -0.000004969 0.000002016 0.000005432 37 1 0.000003912 -0.000001473 0.000004088 38 1 0.000003960 -0.000000906 0.000002264 39 1 0.000010008 -0.000004828 -0.000000200 40 1 0.000005158 -0.000001353 -0.000003119 41 1 0.000002037 -0.000000065 0.000002197 42 1 -0.000001554 -0.000000807 0.000001784 43 1 0.000000713 -0.000000778 -0.000000943 44 1 -0.000006258 0.000006057 -0.000004207 45 1 -0.000003843 0.000004592 0.000000879 46 1 0.000000754 -0.000001057 -0.000000670 47 1 0.000002642 -0.000002955 -0.000000987 48 1 -0.000001947 -0.000002892 0.000004186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045615 RMS 0.000010129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038462 RMS 0.000006342 Search for a local minimum. Step number 52 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 DE= -4.78D-07 DEPred=-4.78D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 8.80D-03 DXMaxT set to 8.41D-02 ITU= 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00002 0.00004 0.00204 0.00254 0.00412 Eigenvalues --- 0.00591 0.00850 0.00915 0.01361 0.01518 Eigenvalues --- 0.01754 0.01852 0.01928 0.02024 0.02041 Eigenvalues --- 0.02073 0.02084 0.02107 0.02109 0.02128 Eigenvalues --- 0.02154 0.02159 0.02168 0.02187 0.02205 Eigenvalues --- 0.02212 0.02239 0.02262 0.02269 0.02385 Eigenvalues --- 0.02487 0.02717 0.03360 0.04299 0.04679 Eigenvalues --- 0.04895 0.04990 0.05095 0.05425 0.05525 Eigenvalues --- 0.05619 0.05696 0.06156 0.07009 0.07190 Eigenvalues --- 0.07694 0.07751 0.08706 0.09351 0.12420 Eigenvalues --- 0.13206 0.13490 0.15467 0.15610 0.15777 Eigenvalues --- 0.15880 0.15926 0.15973 0.15990 0.16009 Eigenvalues --- 0.16053 0.16104 0.16151 0.16718 0.17795 Eigenvalues --- 0.18416 0.19140 0.19850 0.21588 0.22038 Eigenvalues --- 0.22188 0.22514 0.22649 0.23296 0.23595 Eigenvalues --- 0.23683 0.24156 0.24406 0.24778 0.24975 Eigenvalues --- 0.25209 0.25389 0.25588 0.25880 0.26622 Eigenvalues --- 0.27651 0.28152 0.28650 0.29611 0.30180 Eigenvalues --- 0.30618 0.33152 0.33926 0.34081 0.34414 Eigenvalues --- 0.34424 0.34748 0.34882 0.35252 0.35406 Eigenvalues --- 0.35462 0.35489 0.35646 0.35658 0.35864 Eigenvalues --- 0.36065 0.36283 0.36864 0.37408 0.37773 Eigenvalues --- 0.38047 0.38783 0.39087 0.42308 0.42950 Eigenvalues --- 0.43581 0.43973 0.44942 0.45465 0.45897 Eigenvalues --- 0.46046 0.46570 0.46692 0.47000 0.47589 Eigenvalues --- 0.48525 0.49122 0.51024 0.51487 0.52534 Eigenvalues --- 0.54354 0.54703 0.55194 0.56610 0.60156 Eigenvalues --- 0.62738 0.70490 1.31708 Eigenvalue 1 is 2.07D-05 Eigenvector: D76 D75 D74 D73 D65 1 0.44852 0.43446 0.43000 0.41593 0.15656 D16 D63 D15 D67 D14 1 0.13574 0.13424 0.11791 0.11484 0.10930 Eigenvalue 2 is 4.20D-05 Eigenvector: D19 D18 D17 D12 D13 1 -0.41435 -0.39691 -0.36468 0.19652 0.18842 D65 D9 D76 D63 D75 1 -0.17886 -0.17784 0.15874 -0.15524 0.15079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 RFO step: Lambda=-6.51322189D-08. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.28595 -0.28506 -0.00089 0.00000 Iteration 1 RMS(Cart)= 0.00070509 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31646 0.00000 0.00004 0.00006 0.00010 3.31657 R2 3.26910 0.00001 0.00002 0.00004 0.00006 3.26916 R3 2.58100 0.00000 0.00001 0.00003 0.00004 2.58104 R4 2.54678 0.00000 0.00000 -0.00000 -0.00000 2.54678 R5 2.66327 0.00001 0.00002 0.00001 0.00003 2.66330 R6 1.84286 -0.00001 -0.00002 -0.00002 -0.00004 1.84282 R7 2.57170 -0.00000 -0.00000 0.00002 0.00002 2.57172 R8 2.55921 0.00001 0.00002 -0.00001 0.00001 2.55923 R9 2.73526 0.00001 0.00001 0.00001 0.00002 2.73528 R10 2.50376 0.00001 0.00002 -0.00002 0.00000 2.50376 R11 2.57883 -0.00000 -0.00002 0.00001 -0.00002 2.57882 R12 2.49803 -0.00002 -0.00004 -0.00001 -0.00005 2.49798 R13 2.46459 -0.00002 -0.00005 -0.00002 -0.00008 2.46451 R14 2.61745 -0.00000 -0.00001 0.00001 0.00000 2.61745 R15 2.19857 -0.00003 -0.00002 -0.00001 -0.00003 2.19854 R16 2.04305 -0.00000 -0.00002 -0.00001 -0.00003 2.04302 R17 2.04236 -0.00000 0.00001 0.00002 0.00003 2.04239 R18 2.94970 -0.00000 -0.00002 0.00000 -0.00002 2.94968 R19 2.06191 0.00001 0.00003 0.00001 0.00004 2.06195 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06026 R21 2.97295 -0.00001 -0.00006 -0.00001 -0.00006 2.97288 R22 2.88794 -0.00002 -0.00005 -0.00001 -0.00006 2.88788 R23 2.91134 -0.00000 0.00000 0.00000 0.00000 2.91134 R24 2.84913 -0.00001 0.00000 -0.00000 -0.00000 2.84912 R25 2.06485 -0.00000 -0.00001 -0.00000 -0.00001 2.06485 R26 2.06297 0.00000 0.00001 0.00000 0.00001 2.06297 R27 2.06599 -0.00000 -0.00000 -0.00001 -0.00002 2.06598 R28 2.06481 -0.00001 -0.00001 -0.00001 -0.00002 2.06480 R29 2.59521 0.00002 0.00004 -0.00001 0.00003 2.59524 R30 2.04048 0.00001 0.00001 0.00001 0.00002 2.04050 R31 2.78242 0.00002 0.00003 0.00000 0.00004 2.78246 R32 2.70737 0.00004 0.00008 0.00008 0.00016 2.70753 R33 2.65631 0.00001 0.00001 -0.00001 0.00000 2.65631 R34 2.65552 0.00002 0.00003 0.00001 0.00004 2.65556 R35 2.62257 -0.00000 -0.00002 -0.00000 -0.00002 2.62255 R36 2.05031 -0.00000 -0.00001 -0.00000 -0.00001 2.05029 R37 2.65597 0.00001 0.00002 0.00001 0.00002 2.65600 R38 2.04951 0.00000 -0.00000 0.00000 0.00000 2.04951 R39 2.65390 0.00002 0.00004 0.00004 0.00007 2.65397 R40 2.62458 0.00002 0.00003 0.00002 0.00005 2.62463 R41 2.04951 0.00001 0.00002 0.00002 0.00005 2.04955 R42 2.04752 0.00000 0.00001 0.00001 0.00002 2.04754 R43 2.64181 -0.00000 0.00000 -0.00002 -0.00002 2.64179 R44 2.64240 0.00000 0.00001 0.00000 0.00001 2.64240 R45 2.62595 -0.00001 -0.00002 0.00000 -0.00002 2.62593 R46 2.04364 0.00000 0.00000 0.00001 0.00001 2.04365 R47 2.62609 0.00000 -0.00000 -0.00000 -0.00000 2.62608 R48 2.63538 0.00001 0.00001 0.00001 0.00002 2.63541 R49 2.04780 -0.00000 -0.00001 -0.00000 -0.00001 2.04779 R50 2.62202 0.00000 0.00001 0.00001 0.00002 2.62204 R51 2.04841 -0.00000 -0.00000 0.00001 0.00001 2.04842 A1 1.55631 0.00000 -0.00000 0.00000 -0.00000 1.55631 A2 1.86798 0.00002 0.00007 0.00005 0.00012 1.86810 A3 1.91204 0.00000 -0.00000 0.00001 0.00001 1.91205 A4 2.10202 -0.00001 -0.00003 0.00004 0.00001 2.10202 A5 2.26476 0.00001 0.00005 -0.00002 0.00004 2.26479 A6 1.78301 -0.00001 -0.00002 -0.00003 -0.00004 1.78297 A7 1.78650 0.00000 0.00001 -0.00002 -0.00001 1.78648 A8 1.96728 0.00001 0.00004 0.00001 0.00005 1.96733 A9 2.01421 0.00000 0.00001 0.00003 0.00004 2.01425 A10 2.12109 -0.00001 -0.00004 -0.00001 -0.00004 2.12104 A11 2.14787 0.00000 0.00003 -0.00002 0.00001 2.14787 A12 1.92894 0.00000 -0.00000 0.00001 0.00001 1.92895 A13 2.14231 0.00000 -0.00000 -0.00003 -0.00003 2.14228 A14 2.21193 -0.00000 0.00001 0.00002 0.00002 2.21196 A15 1.95498 0.00002 0.00002 0.00001 0.00003 1.95501 A16 1.90910 -0.00000 -0.00003 -0.00000 -0.00003 1.90907 A17 1.85698 -0.00001 0.00001 -0.00001 -0.00001 1.85697 A18 1.92402 -0.00000 -0.00004 -0.00001 -0.00005 1.92397 A19 1.91573 -0.00000 0.00008 -0.00001 0.00007 1.91580 A20 1.90128 0.00000 -0.00004 0.00003 -0.00001 1.90127 A21 1.91830 0.00000 0.00005 0.00002 0.00007 1.91837 A22 1.92502 0.00000 0.00002 0.00005 0.00006 1.92508 A23 1.86784 -0.00001 -0.00005 -0.00006 -0.00011 1.86773 A24 1.91643 -0.00001 -0.00002 0.00001 -0.00001 1.91642 A25 1.90711 0.00000 -0.00006 -0.00006 -0.00012 1.90699 A26 1.92856 0.00000 0.00006 0.00004 0.00010 1.92866 A27 1.93798 0.00001 0.00005 -0.00002 0.00003 1.93801 A28 1.92630 -0.00001 -0.00000 -0.00002 -0.00002 1.92628 A29 1.88474 -0.00000 0.00001 -0.00002 -0.00001 1.88473 A30 1.91507 -0.00001 -0.00004 -0.00001 -0.00006 1.91501 A31 1.90622 -0.00000 0.00000 0.00005 0.00005 1.90627 A32 1.89264 0.00000 -0.00002 0.00003 0.00001 1.89265 A33 1.91515 0.00000 -0.00002 -0.00005 -0.00006 1.91509 A34 1.93018 0.00000 0.00003 0.00001 0.00004 1.93022 A35 1.92714 0.00000 0.00002 -0.00001 0.00001 1.92715 A36 1.90214 -0.00000 -0.00002 0.00003 0.00001 1.90214 A37 1.89433 -0.00000 0.00001 -0.00000 0.00001 1.89434 A38 1.89426 -0.00000 -0.00002 0.00002 0.00001 1.89427 A39 1.98099 0.00000 -0.00001 -0.00001 -0.00002 1.98097 A40 2.13912 -0.00001 -0.00008 0.00004 -0.00004 2.13907 A41 2.16304 0.00000 0.00009 -0.00002 0.00007 2.16311 A42 1.93168 -0.00001 -0.00001 -0.00002 -0.00003 1.93165 A43 2.11003 0.00000 -0.00003 0.00008 0.00005 2.11008 A44 2.24118 0.00001 0.00004 -0.00007 -0.00003 2.24115 A45 1.98843 -0.00001 -0.00002 0.00002 0.00001 1.98844 A46 2.08391 0.00000 0.00001 0.00000 0.00001 2.08392 A47 2.21079 0.00000 0.00001 -0.00003 -0.00002 2.21078 A48 2.11827 0.00001 0.00003 -0.00002 0.00001 2.11828 A49 2.09346 -0.00000 -0.00001 -0.00001 -0.00002 2.09343 A50 2.07146 -0.00000 -0.00002 0.00003 0.00001 2.07147 A51 2.11036 0.00001 0.00002 -0.00000 0.00002 2.11038 A52 2.09637 0.00000 0.00004 -0.00004 -0.00000 2.09636 A53 2.07627 -0.00001 -0.00006 0.00004 -0.00002 2.07626 A54 2.09353 0.00000 0.00001 -0.00002 -0.00001 2.09352 A55 2.10114 0.00000 0.00003 0.00005 0.00008 2.10122 A56 2.08847 -0.00001 -0.00004 -0.00003 -0.00007 2.08840 A57 2.09615 0.00000 0.00001 -0.00001 0.00000 2.09615 A58 2.09973 0.00000 0.00000 -0.00002 -0.00002 2.09971 A59 2.08731 -0.00000 -0.00001 0.00003 0.00002 2.08733 A60 2.09485 -0.00000 -0.00001 -0.00002 -0.00003 2.09482 A61 2.08870 -0.00000 -0.00002 -0.00003 -0.00004 2.08865 A62 2.09964 0.00001 0.00003 0.00005 0.00007 2.09971 A63 2.10880 0.00000 0.00001 -0.00002 -0.00001 2.10879 A64 2.08065 0.00000 0.00004 0.00000 0.00004 2.08069 A65 2.09373 -0.00001 -0.00005 0.00002 -0.00003 2.09369 A66 2.10453 -0.00001 -0.00002 -0.00001 -0.00004 2.10449 A67 2.13483 0.00001 0.00003 0.00000 0.00003 2.13486 A68 2.04331 0.00000 -0.00001 0.00001 0.00000 2.04331 A69 2.09292 0.00000 0.00001 -0.00000 0.00001 2.09293 A70 2.09007 -0.00000 -0.00001 0.00000 -0.00001 2.09007 A71 2.10013 -0.00000 -0.00000 0.00000 -0.00000 2.10012 A72 2.07176 -0.00000 -0.00000 -0.00000 -0.00001 2.07176 A73 2.07450 0.00000 0.00000 -0.00001 -0.00000 2.07450 A74 2.13692 -0.00000 0.00000 0.00001 0.00001 2.13693 A75 2.06378 -0.00000 -0.00001 -0.00000 -0.00001 2.06377 A76 2.09440 0.00000 0.00002 -0.00001 0.00001 2.09441 A77 2.12500 -0.00000 -0.00001 0.00001 0.00000 2.12500 A78 2.07921 0.00000 0.00000 -0.00001 -0.00000 2.07921 A79 2.12565 -0.00000 -0.00001 0.00002 0.00001 2.12566 A80 2.07832 0.00000 0.00000 -0.00001 -0.00001 2.07831 A81 2.08229 0.00000 0.00000 0.00001 0.00001 2.08230 A82 2.05062 -0.00000 -0.00000 -0.00001 -0.00001 2.05061 A83 2.15023 -0.00000 -0.00000 -0.00000 -0.00001 2.15023 A84 3.13964 -0.00000 -0.00002 0.00001 -0.00000 3.13964 A85 3.14449 0.00000 0.00002 -0.00001 0.00001 3.14450 D1 -0.00036 -0.00000 -0.00001 -0.00007 -0.00008 -0.00044 D2 3.13230 0.00000 0.00004 0.00005 0.00008 3.13238 D3 0.00745 -0.00000 -0.00003 -0.00003 -0.00005 0.00740 D4 -3.11007 -0.00000 -0.00011 0.00017 0.00007 -3.11000 D5 1.16555 0.00000 -0.00006 -0.00009 -0.00016 1.16539 D6 -0.94991 0.00000 -0.00008 -0.00015 -0.00023 -0.95014 D7 -3.04854 -0.00000 -0.00014 -0.00019 -0.00032 -3.04886 D8 0.01092 -0.00000 -0.00003 -0.00008 -0.00011 0.01081 D9 3.06162 0.00000 0.00017 0.00026 0.00043 3.06205 D10 -0.01327 -0.00000 0.00002 0.00011 0.00014 -0.01314 D11 3.12876 -0.00000 -0.00010 -0.00003 -0.00014 3.12863 D12 -3.05288 -0.00000 -0.00019 -0.00027 -0.00046 -3.05334 D13 0.08915 -0.00000 -0.00032 -0.00042 -0.00074 0.08842 D14 -1.58505 0.00000 0.00018 -0.00022 -0.00004 -1.58509 D15 2.55954 -0.00000 0.00024 -0.00021 0.00003 2.55957 D16 0.50836 0.00000 0.00030 -0.00024 0.00006 0.50842 D17 1.44504 0.00000 0.00042 0.00020 0.00062 1.44566 D18 -0.69356 0.00000 0.00048 0.00021 0.00069 -0.69287 D19 -2.74473 0.00001 0.00053 0.00018 0.00072 -2.74402 D20 -0.00552 0.00000 0.00002 0.00002 0.00005 -0.00547 D21 3.12874 -0.00000 0.00000 0.00006 0.00006 3.12879 D22 -0.00207 -0.00000 -0.00001 0.00004 0.00003 -0.00204 D23 -3.13620 0.00000 0.00001 0.00001 0.00002 -3.13618 D24 0.00909 0.00000 -0.00001 -0.00009 -0.00010 0.00899 D25 -3.13297 0.00000 0.00013 0.00006 0.00019 -3.13278 D26 -0.00687 0.00000 0.00004 0.00014 0.00019 -0.00668 D27 -3.13939 -0.00000 -0.00000 0.00003 0.00003 -3.13936 D28 0.01296 -0.00000 -0.00006 -0.00017 -0.00023 0.01273 D29 -3.13889 -0.00000 -0.00004 -0.00025 -0.00029 -3.13918 D30 0.90768 -0.00001 -0.00043 -0.00009 -0.00052 0.90716 D31 3.02829 -0.00000 -0.00039 -0.00001 -0.00040 3.02788 D32 -1.13706 -0.00000 -0.00036 0.00000 -0.00036 -1.13741 D33 3.03778 -0.00000 -0.00048 -0.00010 -0.00058 3.03720 D34 -1.12480 0.00000 -0.00044 -0.00002 -0.00046 -1.12527 D35 0.99304 0.00000 -0.00042 -0.00000 -0.00042 0.99262 D36 -1.15105 -0.00001 -0.00050 -0.00007 -0.00058 -1.15163 D37 0.96955 -0.00000 -0.00046 0.00001 -0.00046 0.96910 D38 3.08740 -0.00000 -0.00044 0.00002 -0.00041 3.08698 D39 -1.01857 0.00001 -0.00016 0.00009 -0.00007 -1.01864 D40 1.10910 0.00000 -0.00018 0.00004 -0.00013 1.10897 D41 -3.10798 0.00000 -0.00020 0.00006 -0.00014 -3.10812 D42 -3.13514 0.00000 -0.00022 0.00002 -0.00020 -3.13534 D43 -1.00747 -0.00000 -0.00024 -0.00002 -0.00026 -1.00773 D44 1.05863 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0.98625 0.00000 -0.00033 0.00019 -0.00014 0.98611 D63 2.35557 -0.00000 0.00031 -0.00019 0.00011 2.35568 D64 -0.79590 -0.00000 0.00035 -0.00007 0.00029 -0.79562 D65 -1.78648 0.00000 0.00034 -0.00024 0.00010 -1.78638 D66 1.34524 0.00001 0.00039 -0.00011 0.00028 1.34551 D67 0.29431 -0.00000 0.00030 -0.00017 0.00013 0.29444 D68 -2.85716 0.00000 0.00035 -0.00005 0.00030 -2.85686 D69 -0.01294 0.00000 0.00006 0.00011 0.00017 -0.01277 D70 3.13979 0.00000 0.00003 0.00020 0.00023 3.14002 D71 3.10229 0.00000 0.00014 -0.00011 0.00004 3.10233 D72 -0.02817 0.00000 0.00012 -0.00002 0.00010 -0.02807 D73 2.88297 0.00000 0.00051 -0.00136 -0.00085 2.88213 D74 -0.25915 -0.00000 0.00048 -0.00141 -0.00094 -0.26008 D75 -0.27031 0.00000 0.00054 -0.00145 -0.00091 -0.27122 D76 2.87076 0.00000 0.00050 -0.00150 -0.00100 2.86976 D77 3.12917 -0.00000 -0.00004 -0.00018 -0.00023 3.12894 D78 -0.03342 -0.00000 -0.00003 -0.00023 -0.00025 -0.03367 D79 -0.01191 -0.00000 -0.00001 -0.00013 -0.00014 -0.01204 D80 3.10869 -0.00000 0.00001 -0.00017 -0.00017 3.10853 D81 -3.13236 0.00000 0.00008 0.00015 0.00023 -3.13214 D82 0.00287 0.00000 0.00003 0.00013 0.00016 0.00302 D83 0.00872 0.00000 0.00004 0.00009 0.00014 0.00886 D84 -3.13924 0.00000 -0.00000 0.00007 0.00007 -3.13917 D85 0.00642 -0.00000 -0.00003 0.00007 0.00004 0.00646 D86 3.13811 -0.00000 -0.00001 0.00001 -0.00001 3.13811 D87 -3.11442 -0.00000 -0.00005 0.00011 0.00007 -3.11435 D88 0.01727 -0.00000 -0.00003 0.00005 0.00002 0.01729 D89 3.14117 0.00000 0.00006 0.00000 0.00006 3.14122 D90 0.00240 0.00000 0.00004 0.00003 0.00006 0.00246 D91 0.00940 0.00000 0.00004 0.00006 0.00010 0.00950 D92 -3.12936 0.00000 0.00002 0.00009 0.00011 -3.12925 D93 3.13888 -0.00000 -0.00002 -0.00003 -0.00005 3.13883 D94 -0.00080 -0.00000 -0.00002 -0.00001 -0.00003 -0.00082 D95 -0.00554 -0.00000 -0.00000 -0.00006 -0.00006 -0.00560 D96 3.13796 0.00000 0.00000 -0.00004 -0.00003 3.13793 D97 -0.00010 -0.00000 -0.00004 -0.00000 -0.00004 -0.00014 D98 -3.13528 0.00000 0.00001 0.00002 0.00003 -3.13525 D99 3.13957 -0.00000 -0.00004 -0.00003 -0.00007 3.13951 D100 0.00439 0.00000 0.00000 -0.00001 -0.00000 0.00439 D101 -3.10857 0.00000 0.00005 0.00005 0.00010 -3.10848 D102 0.02063 -0.00000 0.00006 0.00001 0.00007 0.02070 D103 -0.00102 -0.00000 -0.00010 0.00001 -0.00009 -0.00110 D104 3.12819 -0.00000 -0.00009 -0.00003 -0.00012 3.12808 D105 -0.02573 0.00000 -0.00002 -0.00003 -0.00005 -0.02579 D106 3.10598 0.00000 0.00003 -0.00005 -0.00002 3.10596 D107 -3.13265 0.00000 0.00013 0.00001 0.00013 -3.13252 D108 -0.00094 0.00000 0.00018 -0.00001 0.00017 -0.00077 D109 -3.14114 -0.00000 -0.00001 -0.00001 -0.00002 -3.14115 D110 0.00233 -0.00000 -0.00004 0.00000 -0.00004 0.00229 D111 0.01291 0.00000 -0.00002 0.00003 0.00001 0.01293 D112 -3.12680 -0.00000 -0.00005 0.00004 -0.00000 -3.12681 D113 -3.14133 0.00000 0.00007 -0.00000 0.00006 -3.14127 D114 -0.00167 0.00000 0.00005 -0.00000 0.00005 -0.00162 D115 -0.00162 0.00000 0.00009 -0.00001 0.00008 -0.00154 D116 3.13804 0.00000 0.00008 -0.00001 0.00007 3.13811 D117 -0.00034 -0.00000 -0.00001 0.00001 0.00000 -0.00034 D118 3.14127 -0.00000 -0.00004 0.00001 -0.00004 3.14123 D119 -3.13997 0.00000 0.00000 0.00001 0.00001 -3.13995 D120 0.00165 -0.00000 -0.00003 0.00001 -0.00002 0.00162 D121 3.13352 -0.00000 -0.00008 -0.00002 -0.00009 3.13342 D122 0.00164 -0.00000 -0.00013 -0.00000 -0.00013 0.00151 D123 -0.00809 -0.00000 -0.00005 -0.00001 -0.00006 -0.00815 D124 -3.13998 -0.00000 -0.00010 0.00000 -0.00009 -3.14007 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003642 0.000006 NO RMS Displacement 0.000705 0.000004 NO Predicted change in Energy=-3.264363D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012698 7.924448 6.660233 2 9 0 -2.047535 10.794196 2.836501 3 9 0 2.376983 9.524261 -0.064311 4 8 0 1.081194 8.395268 4.428955 5 7 0 1.117904 11.149286 5.103135 6 7 0 2.118734 10.855118 5.977113 7 7 0 2.779047 12.463965 4.512582 8 7 0 -0.512452 7.355270 6.483350 9 7 0 3.788583 4.318739 12.031914 10 6 0 3.084030 11.671662 5.580998 11 6 0 1.538159 12.101466 4.236634 12 6 0 -0.117823 10.395830 5.122828 13 6 0 -0.068491 9.165859 4.163059 14 6 0 -1.364734 8.293687 4.347365 15 6 0 -1.341428 7.065032 3.418193 16 6 0 -1.495959 7.845132 5.780793 17 6 0 -2.218782 7.248112 8.040468 18 6 0 -0.892082 7.016481 7.771604 19 6 0 2.999607 4.780368 11.312220 20 6 0 0.106516 6.451545 8.694454 21 6 0 -0.133537 6.379579 10.077592 22 6 0 0.808190 5.831597 10.937147 23 6 0 2.024893 5.346333 10.427672 24 6 0 2.279295 5.423153 9.048624 25 6 0 1.328957 5.969915 8.196021 26 6 0 0.045913 9.656480 2.720283 27 6 0 1.172748 9.349470 1.951954 28 6 0 1.280475 9.835715 0.654687 29 6 0 0.301116 10.632052 0.073425 30 6 0 -0.827971 10.946760 0.829084 31 6 0 -0.932529 10.457353 2.123211 32 1 0 4.040497 11.702274 6.084047 33 1 0 0.913923 12.485632 3.442377 34 1 0 0.968685 8.011885 5.318521 35 1 0 -2.228100 8.915837 4.099470 36 1 0 -2.765361 7.041033 8.948384 37 1 0 -1.056434 6.772594 10.491063 38 1 0 0.615469 5.783281 12.003347 39 1 0 3.219200 5.052181 8.654586 40 1 0 1.523883 6.023284 7.131527 41 1 0 1.962124 8.743511 2.375319 42 1 0 0.427280 10.992543 -0.940683 43 1 0 -1.626522 11.563542 0.432973 44 1 0 -0.946517 11.052268 4.852763 45 1 0 -0.255249 10.056825 6.149874 46 1 0 -0.444497 6.473598 3.611799 47 1 0 -2.222609 6.439841 3.585203 48 1 0 -1.331461 7.378747 2.371602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877286 0.000000 3 F 8.765133 5.440938 0.000000 4 O 4.686174 4.252024 4.810731 0.000000 5 N 5.466811 3.909440 5.561338 2.835574 0.000000 6 N 5.948704 5.217754 6.191662 3.086121 1.360894 7 N 7.665764 5.375246 5.454490 4.409534 2.199211 8 N 2.570308 5.242347 7.478317 2.800330 4.354035 9 N 9.386881 12.670732 13.244197 9.041738 10.089444 10 C 7.237158 5.885166 6.081181 4.009153 2.089708 11 C 6.635633 4.065284 5.083674 3.739212 1.354284 12 C 4.105075 3.018240 5.821520 2.433382 1.447449 13 C 4.055285 2.885802 4.896882 1.409357 2.495047 14 C 2.863823 3.000246 5.914190 2.449396 3.858643 15 C 3.747341 3.839742 5.657051 2.942834 5.056529 16 C 1.755051 4.203578 7.210020 2.961728 4.267193 17 C 1.729966 6.299628 9.591108 5.024822 5.914437 18 C 2.560579 6.321506 8.853096 4.119244 5.314212 19 C 8.226423 11.553250 12.341704 8.007943 9.091572 20 C 4.004622 7.603563 9.555761 4.787749 5.999105 21 C 4.728058 8.694000 10.911001 6.119287 7.004387 22 C 6.105015 9.919830 11.710208 7.000251 7.899965 23 C 6.798353 10.192633 11.298707 6.794938 7.927648 24 C 6.321873 9.282243 9.993708 5.622300 7.050129 25 C 5.002880 7.962339 9.053443 4.487149 6.036255 26 C 5.279986 2.385462 3.633914 2.362630 3.009255 27 C 6.458834 3.638664 2.355008 2.656015 3.629364 28 C 7.625672 4.093245 1.347698 4.044713 4.641184 29 C 7.854841 3.630020 2.356989 4.958061 5.121783 30 C 6.921683 2.353792 3.618478 4.807712 4.700527 31 C 5.597078 1.365828 4.075387 3.691034 3.682797 32 H 8.021940 6.959547 6.731517 4.736358 3.132017 33 H 6.824760 3.463853 4.817377 4.210984 2.141388 34 H 4.202291 4.795754 5.765888 0.975176 3.148324 35 H 2.855863 2.270666 6.238112 3.366153 4.146250 36 H 2.465204 7.208093 10.669526 6.087296 6.836917 37 H 4.452976 8.703326 11.435732 6.629607 7.274130 38 H 6.804195 10.781091 12.756419 8.025633 8.755535 39 H 7.145902 9.724163 9.835039 5.796832 7.362265 40 H 4.941367 7.346011 8.047652 3.623007 5.527667 41 H 6.616661 4.527180 2.594894 2.261577 3.733823 42 H 8.889352 4.520086 2.593303 6.000538 6.085168 43 H 7.344607 2.558533 4.520399 5.773868 5.432669 44 H 4.161647 2.311743 6.128464 3.369106 2.081810 45 H 3.522929 3.838547 6.769665 2.740148 2.043204 46 H 4.241883 4.673156 5.548070 2.586174 5.150460 47 H 3.504869 4.421720 6.632409 3.930742 5.970094 48 H 4.638610 3.520537 4.928434 3.329704 5.260953 6 7 8 9 10 6 N 0.000000 7 N 2.273599 0.000000 8 N 4.407761 6.388792 0.000000 9 N 9.064947 11.131228 7.648920 0.000000 10 C 1.324933 1.364651 5.690357 9.806946 0.000000 11 C 2.218043 1.321876 5.637297 11.242849 2.093266 12 C 2.437814 3.611294 3.354364 9.996325 3.477001 13 C 3.305804 4.371286 2.976422 10.014514 4.269425 14 C 4.620775 5.881279 2.483836 10.070212 5.720495 15 C 5.734593 6.879280 3.188516 10.394967 6.744142 16 C 4.707926 6.420098 1.304162 8.912819 5.971478 17 C 6.006828 8.039242 2.312501 7.784684 7.330526 18 C 5.198110 7.333041 1.385097 6.880166 6.502225 19 C 8.132767 10.262622 6.502512 1.163419 8.963480 20 C 5.551975 7.796133 2.467553 5.407876 6.768222 21 C 6.474342 8.744841 3.743544 4.842465 7.653642 22 C 7.180198 9.441803 4.888965 3.517101 8.244644 23 C 7.082585 9.285351 5.102119 2.596179 8.038769 24 C 6.242292 8.390380 4.255297 3.521037 7.191376 25 C 5.423330 7.605470 2.871103 4.846671 6.513720 26 C 4.042309 4.308634 4.446124 11.366861 4.634091 27 C 4.400428 4.340172 5.229750 11.565312 4.713336 28 C 5.483619 4.902731 6.583352 12.890653 5.558062 29 C 6.181183 5.403903 7.244746 13.965165 6.257696 30 C 5.932425 5.374072 6.705899 13.811106 6.197574 31 C 4.931631 4.848854 5.367514 12.575925 5.437241 32 H 2.102922 2.154282 6.307554 9.484576 1.081121 33 H 3.245771 2.150464 6.132103 12.195981 3.153666 34 H 3.136930 4.873188 1.995429 8.164607 4.235274 35 H 5.116769 6.150723 3.325915 10.966197 6.165081 36 H 6.872414 8.934483 3.354211 7.737779 8.185193 37 H 6.864725 9.101916 4.086220 5.645336 8.077936 38 H 8.018656 10.267628 5.849249 3.494904 9.056125 39 H 6.484903 8.502028 4.893231 3.502639 7.299503 40 H 5.003314 7.065175 2.518130 5.661108 6.061549 41 H 4.178077 4.367726 4.992661 10.777959 4.484319 42 H 7.122907 6.118332 8.320404 14.970848 7.074733 43 H 6.728023 6.071491 7.453708 14.708704 6.978764 44 H 3.270901 3.998555 4.063868 10.922536 4.142377 45 H 2.510560 4.204997 2.734184 9.158417 3.752613 46 H 5.600230 6.862007 3.004625 9.667509 6.583928 47 H 6.638009 7.884584 3.487392 10.582081 7.714633 48 H 6.081835 6.880372 4.192589 11.353420 6.944487 11 12 13 14 15 11 C 0.000000 12 C 2.537088 0.000000 13 C 3.347316 1.560902 0.000000 14 C 4.789388 2.564202 1.573181 0.000000 15 C 5.858971 3.936649 2.566841 1.540616 0.000000 16 C 5.450384 2.972917 2.529634 1.507692 2.492852 17 C 7.220721 4.778575 4.830715 3.932128 4.708365 18 C 6.652755 4.362967 4.280154 3.685113 4.376809 19 C 10.285827 8.919662 8.930637 8.938685 9.294081 20 C 7.337805 5.325808 5.285042 4.945224 5.505619 21 C 8.345739 6.378104 6.538294 6.165643 6.802680 22 C 9.205488 7.449566 7.600931 7.362657 7.916875 23 C 9.175930 7.630860 7.629969 7.559537 7.963595 24 C 8.264647 6.773888 6.587010 6.604600 6.892544 25 C 7.301810 5.579104 5.332139 5.240995 5.581925 26 C 3.240999 2.519061 1.528202 2.548437 3.021159 27 C 3.595381 3.579787 2.542316 3.645749 3.699946 28 C 4.246219 4.715215 3.817996 4.796964 4.710417 29 C 4.584950 5.072256 4.360211 5.148745 5.158397 30 C 4.306195 4.386806 3.855361 4.439056 4.694139 31 C 3.643346 3.108896 2.564274 3.132909 3.654042 32 H 3.135918 4.463448 5.196862 6.622012 7.587880 33 H 1.080786 2.873272 3.536299 4.856304 5.871124 34 H 4.268425 2.627163 1.934550 2.543108 3.137579 35 H 4.934750 2.773249 2.174963 1.092669 2.162361 36 H 8.144253 5.735764 5.889594 4.969936 5.710619 37 H 8.616651 6.544217 6.837206 6.336702 7.084648 38 H 10.054484 8.315941 8.566198 8.296830 8.898157 39 H 8.487439 7.222439 6.921350 7.076154 7.229849 40 H 6.732378 5.084214 4.606869 4.609814 4.804591 41 H 3.862654 3.821667 2.738209 3.893493 3.849459 42 H 5.410026 6.117137 5.443413 6.201499 6.128089 43 H 4.977188 5.063048 4.699987 5.107147 5.406423 44 H 2.766595 1.091137 2.192067 2.835507 4.255819 45 H 3.325260 1.090245 2.185436 2.754751 4.194365 46 H 5.999520 4.215901 2.773723 2.168090 1.091679 47 H 6.828011 4.737537 3.522118 2.180272 1.093268 48 H 5.832422 4.259689 2.828106 2.177582 1.092643 16 17 18 19 20 16 C 0.000000 17 C 2.446434 0.000000 18 C 2.239343 1.373344 0.000000 19 C 7.758839 6.635187 5.716766 0.000000 20 C 3.605472 2.543467 1.472414 4.244468 0.000000 21 C 4.739887 3.041788 2.509705 3.728052 1.405659 22 C 5.995950 4.422649 3.783589 2.459282 2.430300 23 C 6.343019 5.227264 4.284021 1.432762 2.811710 24 C 5.549526 4.957777 3.771884 2.460872 2.429814 25 C 4.162921 3.774180 2.491674 3.730522 1.405263 26 C 3.876219 6.263662 5.776268 10.311264 6.779823 27 C 4.903573 7.279298 6.601112 10.574909 7.415937 28 C 6.160192 8.572646 7.957298 11.920360 8.801628 29 C 6.600792 9.015249 8.588250 12.955099 9.583145 30 C 5.880963 8.223042 7.978081 12.750329 9.107375 31 C 4.529797 6.853292 6.614044 11.494684 7.765781 32 H 6.754395 7.927529 7.009624 8.736707 7.061204 33 H 5.727998 7.641198 7.205239 11.209621 8.040300 34 H 2.513159 4.260551 3.235876 7.105757 3.817712 35 H 2.123509 4.279353 4.344775 9.821141 5.712885 36 H 3.505936 1.079787 2.212372 6.628211 2.942728 37 H 4.850791 2.753650 2.735316 4.592900 2.164100 38 H 6.886911 5.087545 4.658449 2.677238 3.413851 39 H 6.188052 5.896686 4.641204 2.680508 3.413006 40 H 3.776646 4.041524 2.689428 4.604433 2.152923 41 H 4.935855 7.197924 6.344211 9.831128 6.973368 42 H 7.667025 10.083823 9.667146 13.976467 10.656426 43 H 6.514813 8.766281 8.664332 13.629766 9.868536 44 H 3.383615 5.123644 4.980980 9.830219 6.085566 45 H 2.562649 3.913909 3.504177 8.067522 4.427619 46 H 2.773303 4.833329 4.218890 8.603800 5.112483 47 H 2.706192 4.527991 4.430437 9.472708 5.615105 48 H 3.444874 5.739377 5.429946 10.268612 6.550263 21 22 23 24 25 21 C 0.000000 22 C 1.387793 0.000000 23 C 2.418465 1.405494 0.000000 24 C 2.792004 2.428477 1.404421 0.000000 25 C 2.418062 2.793582 2.419390 1.388893 0.000000 26 C 8.056071 9.095475 9.049728 7.934542 6.724632 27 C 8.749436 9.656192 9.412176 8.185544 7.101702 28 C 10.135850 11.044683 10.780536 9.535540 8.474579 29 C 10.879146 11.887892 11.752476 10.564091 9.421706 30 C 10.338099 11.446173 11.473296 10.379122 9.148392 31 C 8.974342 10.105108 10.189846 9.144415 7.882287 32 H 7.855065 8.274373 7.957872 7.163652 6.683773 33 H 9.077838 10.022921 10.049786 9.119915 8.076134 34 H 5.150541 6.028962 5.858684 4.725770 3.546751 35 H 6.823324 8.092307 8.418757 7.550469 6.173560 36 H 2.939240 4.264761 5.292149 5.298692 4.298462 37 H 1.084969 2.135718 3.396000 3.876689 3.406112 38 H 2.150607 1.084554 2.158738 3.410044 3.878095 39 H 3.876568 3.410359 2.157946 1.084577 2.150706 40 H 3.399013 3.877075 3.402036 2.146175 1.083510 41 H 8.324961 9.116782 8.739860 7.460454 6.478758 42 H 11.958108 12.956208 12.793419 11.585953 10.465141 43 H 11.050844 12.211498 12.323982 11.277819 10.014411 44 H 7.056472 8.206957 8.512731 7.726451 6.495033 45 H 5.381814 6.473133 6.759241 6.024747 4.837278 46 H 6.473949 7.459365 7.336535 6.171024 4.941045 47 H 6.820482 7.975387 8.127510 7.151906 5.839015 48 H 7.862293 8.963278 8.960809 7.838656 6.556409 26 27 28 29 30 26 C 0.000000 27 C 1.397977 0.000000 28 C 2.413080 1.389583 0.000000 29 C 2.832442 2.435905 1.389663 0.000000 30 C 2.450536 2.795540 2.389640 1.394596 0.000000 31 C 1.398300 2.385146 2.727707 2.398754 1.387521 32 H 5.608643 5.552825 6.370221 7.159324 7.203292 33 H 3.046138 3.481933 3.863630 3.893730 3.497374 34 H 3.210458 3.628298 5.017461 5.901013 5.656545 35 H 2.760769 4.045445 5.002280 5.054836 4.096393 36 H 7.316629 8.353898 9.641807 10.053039 9.215813 37 H 8.361638 9.193798 10.564003 11.192210 10.527569 38 H 10.074787 10.679830 12.068825 12.881477 12.393917 39 H 8.153850 8.220702 9.520464 10.643613 10.600195 40 H 5.902845 6.165613 7.519530 8.517788 8.336223 41 H 2.150436 1.081452 2.148983 3.409436 3.876825 42 H 3.915760 3.409217 2.147416 1.083644 2.170213 43 H 3.415510 3.878830 3.388979 2.170884 1.083978 44 H 2.735071 3.975612 4.905440 4.957343 4.026808 45 H 3.465988 4.490218 5.710028 6.128920 5.425016 46 H 3.341563 3.693400 4.798319 5.510787 5.282019 47 H 4.030018 4.760451 5.691352 6.022990 5.463838 48 H 2.684550 3.214174 3.975764 4.304755 3.919640 31 32 33 34 35 31 C 0.000000 32 H 6.478351 0.000000 33 H 3.043600 4.167437 0.000000 34 H 4.450274 4.862204 4.851528 0.000000 35 H 2.821414 7.141294 4.800783 3.538736 0.000000 36 H 7.849427 8.732199 8.573033 5.297316 5.226424 37 H 9.144056 8.348787 9.284670 5.691410 6.842424 38 H 11.039037 9.044524 10.876617 7.055376 8.964936 39 H 9.439894 7.176764 9.366836 4.995398 8.083935 40 H 7.125880 6.299325 7.466179 2.747685 5.624732 41 H 3.373400 5.179631 4.029988 3.191337 4.534354 42 H 3.394548 7.931323 4.655894 6.953781 6.063571 43 H 2.135926 8.004310 4.044827 6.574035 4.562393 44 H 2.793667 5.177729 2.739518 3.623376 2.602737 45 H 4.102822 4.600572 3.820550 2.524072 3.065641 46 H 4.280698 7.318895 6.165919 2.697464 3.063266 47 H 4.465661 8.553591 6.812475 3.957281 2.528845 48 H 3.114267 7.831543 5.680544 3.791552 2.480350 36 37 38 39 40 36 H 0.000000 37 H 2.317833 0.000000 38 H 4.727024 2.461911 0.000000 39 H 6.313226 4.961201 4.304430 0.000000 40 H 4.768060 4.301859 4.961597 2.477267 0.000000 41 H 8.273616 8.880400 10.162448 7.391573 5.496654 42 H 11.117600 12.275757 13.954201 11.625485 9.542361 43 H 9.708875 11.155418 13.126747 11.553084 9.246087 44 H 6.014341 7.079415 9.018474 8.234567 6.048663 45 H 4.819473 5.502181 7.299622 6.587248 4.516460 46 H 5.847010 6.912897 8.486350 6.393184 4.057805 47 H 5.423995 7.011533 8.907913 7.565549 5.175532 48 H 6.739746 8.146700 9.955228 8.099217 5.713769 41 42 43 44 45 41 H 0.000000 42 H 4.290659 0.000000 43 H 4.960207 2.535956 0.000000 44 H 4.464110 5.954402 4.500928 0.000000 45 H 4.570426 7.184526 6.069064 1.775177 0.000000 46 H 3.531743 6.473480 6.116342 4.770349 4.395129 47 H 4.927748 6.944973 6.045178 4.950717 4.850837 48 H 3.565150 5.208063 4.621455 4.449618 4.754543 46 47 48 46 H 0.000000 47 H 1.778632 0.000000 48 H 1.773158 1.774406 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319806 0.0726967 0.0650480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2076102503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1489713984 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000773 0.000209 -0.000437 Rot= 1.000000 -0.000014 0.000011 -0.000017 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180294 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005931 -0.000001787 -0.000002960 2 9 0.000011705 -0.000003983 -0.000007198 3 9 0.000002931 -0.000000265 -0.000000860 4 8 -0.000001155 0.000000932 0.000004618 5 7 -0.000005853 0.000013198 0.000009167 6 7 -0.000014201 -0.000004359 -0.000010577 7 7 -0.000009751 0.000000476 0.000006496 8 7 0.000008490 -0.000021714 0.000005193 9 7 0.000002116 -0.000001893 0.000003249 10 6 0.000016280 0.000002941 0.000000027 11 6 -0.000006797 -0.000005618 -0.000019615 12 6 0.000003780 -0.000005836 0.000002266 13 6 0.000010946 0.000006747 -0.000002531 14 6 0.000002199 0.000002994 0.000000574 15 6 0.000006064 0.000007552 0.000004749 16 6 -0.000013841 0.000010507 0.000004464 17 6 -0.000003286 -0.000001816 -0.000004916 18 6 0.000011231 0.000008579 -0.000004925 19 6 -0.000015204 0.000011229 -0.000015410 20 6 0.000003801 0.000001190 -0.000004526 21 6 -0.000008320 -0.000001050 -0.000002899 22 6 0.000011846 -0.000003534 0.000002538 23 6 0.000015111 -0.000007163 0.000003486 24 6 -0.000002969 0.000000180 0.000006904 25 6 0.000004731 -0.000000512 0.000004707 26 6 -0.000014300 -0.000000935 0.000000316 27 6 0.000006759 0.000000408 -0.000004022 28 6 0.000002323 -0.000000282 0.000000505 29 6 -0.000006014 0.000001500 0.000002580 30 6 0.000000004 -0.000001756 0.000005060 31 6 -0.000006024 0.000003961 -0.000002404 32 1 0.000004881 0.000000707 0.000004666 33 1 0.000007765 -0.000000641 0.000009657 34 1 -0.000004726 -0.000002500 0.000003266 35 1 -0.000001529 -0.000004084 -0.000000052 36 1 -0.000003095 0.000001335 -0.000002036 37 1 -0.000004008 -0.000000063 0.000001040 38 1 -0.000003878 0.000001368 0.000000100 39 1 -0.000006988 0.000003293 0.000000020 40 1 -0.000001266 0.000000677 0.000001764 41 1 -0.000002647 0.000001287 -0.000001836 42 1 -0.000001030 0.000000805 -0.000000880 43 1 0.000003544 -0.000001761 -0.000000747 44 1 0.000002742 -0.000004220 0.000003985 45 1 -0.000003465 0.000001973 0.000001801 46 1 -0.000001105 -0.000003027 -0.000003032 47 1 -0.000002224 -0.000003822 0.000000314 48 1 -0.000001501 -0.000001220 -0.000002085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021714 RMS 0.000006175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019962 RMS 0.000003739 Search for a local minimum. Step number 53 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 DE= -9.48D-09 DEPred=-3.26D-08 R= 2.90D-01 Trust test= 2.90D-01 RLast= 3.22D-03 DXMaxT set to 8.41D-02 ITU= 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00004 0.00015 0.00215 0.00271 0.00417 Eigenvalues --- 0.00426 0.00865 0.00909 0.01360 0.01483 Eigenvalues --- 0.01753 0.01881 0.01902 0.02019 0.02062 Eigenvalues --- 0.02074 0.02085 0.02106 0.02111 0.02131 Eigenvalues --- 0.02156 0.02160 0.02168 0.02187 0.02211 Eigenvalues --- 0.02212 0.02238 0.02263 0.02272 0.02389 Eigenvalues --- 0.02489 0.02920 0.03357 0.04375 0.04635 Eigenvalues --- 0.04771 0.05012 0.05093 0.05499 0.05560 Eigenvalues --- 0.05643 0.05794 0.06145 0.06971 0.07194 Eigenvalues --- 0.07555 0.07727 0.08848 0.09372 0.12468 Eigenvalues --- 0.13005 0.13692 0.15190 0.15601 0.15856 Eigenvalues --- 0.15875 0.15948 0.15990 0.15993 0.16009 Eigenvalues --- 0.16084 0.16100 0.16150 0.16714 0.18153 Eigenvalues --- 0.18560 0.19002 0.19880 0.20386 0.22040 Eigenvalues --- 0.22170 0.22522 0.22799 0.23425 0.23646 Eigenvalues --- 0.23733 0.24193 0.24467 0.24922 0.25082 Eigenvalues --- 0.25139 0.25448 0.25532 0.25893 0.26660 Eigenvalues --- 0.27492 0.28170 0.28797 0.29582 0.30369 Eigenvalues --- 0.30961 0.33410 0.33911 0.34078 0.34443 Eigenvalues --- 0.34494 0.34743 0.34864 0.35272 0.35400 Eigenvalues --- 0.35463 0.35488 0.35628 0.35699 0.35831 Eigenvalues --- 0.36198 0.36237 0.36662 0.37405 0.37798 Eigenvalues --- 0.38044 0.38897 0.39183 0.42390 0.42840 Eigenvalues --- 0.43571 0.44054 0.44867 0.45261 0.45952 Eigenvalues --- 0.46115 0.46586 0.47069 0.47173 0.47613 Eigenvalues --- 0.48475 0.48985 0.50871 0.51535 0.52625 Eigenvalues --- 0.54454 0.54673 0.55294 0.56400 0.59907 Eigenvalues --- 0.62904 0.70521 1.31689 Eigenvalue 1 is 3.87D-05 Eigenvector: D7 D13 D6 D5 D63 1 -0.28076 0.27643 -0.26659 -0.26423 0.25333 D65 D67 D15 D16 D64 1 0.25177 0.24157 0.23128 0.22717 0.21818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 RFO step: Lambda=-5.73696948D-08. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: 0.15445 1.16632 -0.32128 0.00052 0.00000 Iteration 1 RMS(Cart)= 0.00110140 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31657 -0.00001 -0.00005 0.00001 -0.00004 3.31652 R2 3.26916 -0.00001 -0.00002 -0.00003 -0.00006 3.26911 R3 2.58104 -0.00001 -0.00003 0.00000 -0.00003 2.58101 R4 2.54678 0.00000 0.00001 -0.00000 0.00001 2.54679 R5 2.66330 -0.00000 -0.00000 -0.00001 -0.00001 2.66329 R6 1.84282 0.00000 0.00000 0.00004 0.00005 1.84286 R7 2.57172 -0.00001 -0.00002 0.00001 -0.00001 2.57171 R8 2.55923 0.00000 0.00000 0.00001 0.00001 2.55923 R9 2.73528 -0.00000 -0.00000 -0.00002 -0.00002 2.73526 R10 2.50376 0.00001 0.00002 -0.00002 0.00000 2.50376 R11 2.57882 0.00000 0.00001 -0.00001 -0.00000 2.57881 R12 2.49798 0.00000 -0.00001 0.00001 -0.00000 2.49798 R13 2.46451 0.00001 0.00002 0.00001 0.00003 2.46453 R14 2.61745 -0.00001 -0.00001 0.00000 -0.00000 2.61745 R15 2.19854 0.00000 0.00000 0.00001 0.00001 2.19855 R16 2.04302 0.00001 0.00002 0.00000 0.00002 2.04304 R17 2.04239 -0.00001 -0.00003 0.00002 -0.00002 2.04237 R18 2.94968 0.00000 -0.00000 -0.00001 -0.00001 2.94967 R19 2.06195 -0.00001 -0.00001 -0.00000 -0.00001 2.06194 R20 2.06026 0.00000 0.00000 0.00001 0.00001 2.06027 R21 2.97288 -0.00000 -0.00000 0.00000 -0.00000 2.97288 R22 2.88788 0.00001 -0.00000 0.00001 0.00001 2.88789 R23 2.91134 -0.00000 -0.00001 0.00001 0.00000 2.91134 R24 2.84912 -0.00000 -0.00001 0.00003 0.00002 2.84914 R25 2.06485 -0.00000 -0.00000 0.00002 0.00002 2.06486 R26 2.06297 -0.00000 0.00000 0.00001 0.00001 2.06298 R27 2.06598 0.00000 0.00001 0.00001 0.00003 2.06601 R28 2.06480 0.00000 0.00000 0.00001 0.00001 2.06481 R29 2.59524 0.00001 0.00003 -0.00003 0.00000 2.59525 R30 2.04050 -0.00000 0.00000 -0.00001 -0.00001 2.04049 R31 2.78246 -0.00000 0.00001 -0.00000 0.00000 2.78246 R32 2.70753 -0.00002 -0.00003 -0.00003 -0.00006 2.70747 R33 2.65631 0.00000 0.00002 -0.00001 0.00001 2.65632 R34 2.65556 -0.00001 -0.00000 -0.00001 -0.00002 2.65554 R35 2.62255 0.00001 0.00001 -0.00000 0.00001 2.62256 R36 2.05029 0.00000 0.00001 0.00000 0.00001 2.05030 R37 2.65600 -0.00000 0.00001 -0.00001 0.00000 2.65600 R38 2.04951 0.00000 0.00000 0.00000 0.00001 2.04951 R39 2.65397 -0.00001 -0.00002 -0.00001 -0.00003 2.65394 R40 2.62463 -0.00001 -0.00001 -0.00001 -0.00002 2.62461 R41 2.04955 -0.00001 -0.00001 -0.00000 -0.00002 2.04954 R42 2.04754 -0.00000 -0.00001 0.00000 -0.00001 2.04753 R43 2.64179 0.00001 0.00001 0.00001 0.00003 2.64182 R44 2.64240 -0.00000 -0.00001 0.00000 -0.00000 2.64240 R45 2.62593 0.00000 -0.00000 -0.00000 -0.00000 2.62593 R46 2.04365 -0.00000 -0.00001 0.00000 -0.00000 2.04365 R47 2.62608 0.00000 0.00001 -0.00000 0.00001 2.62609 R48 2.63541 -0.00001 -0.00001 -0.00001 -0.00002 2.63539 R49 2.04779 0.00000 0.00000 0.00001 0.00001 2.04780 R50 2.62204 -0.00001 -0.00001 0.00000 -0.00001 2.62202 R51 2.04842 -0.00000 -0.00001 0.00001 -0.00000 2.04842 A1 1.55631 -0.00000 0.00000 0.00000 0.00000 1.55631 A2 1.86810 -0.00001 -0.00004 -0.00003 -0.00007 1.86803 A3 1.91205 0.00000 0.00000 -0.00002 -0.00001 1.91203 A4 2.10202 -0.00001 -0.00005 0.00001 -0.00005 2.10198 A5 2.26479 0.00001 0.00003 0.00001 0.00003 2.26483 A6 1.78297 0.00001 0.00002 0.00001 0.00003 1.78300 A7 1.78648 0.00001 0.00002 0.00000 0.00003 1.78651 A8 1.96733 -0.00001 -0.00000 -0.00001 -0.00001 1.96731 A9 2.01425 -0.00001 -0.00004 -0.00000 -0.00004 2.01421 A10 2.12104 0.00000 0.00001 0.00001 0.00002 2.12106 A11 2.14787 0.00001 0.00003 -0.00001 0.00002 2.14789 A12 1.92895 -0.00000 -0.00001 0.00000 -0.00001 1.92894 A13 2.14228 0.00000 0.00003 0.00002 0.00005 2.14233 A14 2.21196 -0.00000 -0.00002 -0.00002 -0.00004 2.21191 A15 1.95501 -0.00000 0.00001 0.00000 0.00001 1.95502 A16 1.90907 0.00000 0.00000 -0.00001 -0.00001 1.90905 A17 1.85697 0.00000 0.00001 0.00001 0.00002 1.85700 A18 1.92397 0.00000 0.00000 -0.00002 -0.00002 1.92395 A19 1.91580 0.00000 0.00002 0.00003 0.00005 1.91585 A20 1.90127 -0.00000 -0.00004 -0.00001 -0.00005 1.90123 A21 1.91837 -0.00000 -0.00001 0.00003 0.00002 1.91840 A22 1.92508 -0.00000 -0.00002 -0.00002 -0.00005 1.92503 A23 1.86773 0.00001 0.00004 -0.00001 0.00003 1.86776 A24 1.91642 0.00000 -0.00001 -0.00004 -0.00005 1.91637 A25 1.90699 0.00000 0.00004 0.00002 0.00007 1.90706 A26 1.92866 -0.00001 -0.00004 0.00001 -0.00002 1.92864 A27 1.93801 0.00000 0.00002 0.00001 0.00003 1.93804 A28 1.92628 -0.00000 0.00002 0.00003 0.00005 1.92633 A29 1.88473 0.00000 0.00003 0.00002 0.00005 1.88478 A30 1.91501 0.00000 -0.00001 -0.00002 -0.00002 1.91499 A31 1.90627 -0.00000 -0.00004 -0.00004 -0.00008 1.90618 A32 1.89265 -0.00000 -0.00003 -0.00000 -0.00003 1.89262 A33 1.91509 0.00001 0.00004 0.00004 0.00008 1.91517 A34 1.93022 -0.00000 -0.00000 -0.00002 -0.00003 1.93019 A35 1.92715 0.00000 0.00001 0.00001 0.00002 1.92717 A36 1.90214 -0.00000 -0.00003 -0.00001 -0.00004 1.90210 A37 1.89434 -0.00000 0.00000 0.00000 0.00001 1.89435 A38 1.89427 -0.00000 -0.00003 -0.00002 -0.00004 1.89423 A39 1.98097 0.00001 0.00001 -0.00001 0.00001 1.98097 A40 2.13907 -0.00001 -0.00005 -0.00004 -0.00010 2.13898 A41 2.16311 0.00000 0.00004 0.00005 0.00009 2.16320 A42 1.93165 0.00000 0.00001 0.00001 0.00002 1.93168 A43 2.11008 -0.00001 -0.00007 -0.00002 -0.00009 2.10999 A44 2.24115 0.00000 0.00006 0.00001 0.00007 2.24122 A45 1.98844 0.00000 -0.00003 0.00001 -0.00002 1.98842 A46 2.08392 0.00000 0.00000 0.00000 0.00001 2.08393 A47 2.21078 -0.00000 0.00003 -0.00001 0.00001 2.21079 A48 2.11828 -0.00000 0.00002 -0.00001 0.00002 2.11830 A49 2.09343 0.00000 0.00000 0.00001 0.00001 2.09345 A50 2.07147 -0.00000 -0.00003 -0.00000 -0.00003 2.07144 A51 2.11038 -0.00000 0.00000 -0.00000 0.00000 2.11038 A52 2.09636 0.00000 0.00004 -0.00001 0.00004 2.09640 A53 2.07626 0.00000 -0.00005 0.00001 -0.00004 2.07622 A54 2.09352 -0.00000 0.00001 0.00000 0.00002 2.09354 A55 2.10122 -0.00000 -0.00003 -0.00002 -0.00005 2.10117 A56 2.08840 0.00000 0.00002 0.00001 0.00003 2.08843 A57 2.09615 0.00000 0.00001 0.00000 0.00001 2.09616 A58 2.09971 -0.00000 0.00001 0.00001 0.00002 2.09973 A59 2.08733 -0.00000 -0.00002 -0.00001 -0.00003 2.08729 A60 2.09482 0.00000 0.00002 0.00001 0.00002 2.09484 A61 2.08865 0.00000 0.00002 0.00001 0.00002 2.08868 A62 2.09971 -0.00000 -0.00003 -0.00002 -0.00005 2.09966 A63 2.10879 0.00000 0.00002 0.00000 0.00002 2.10881 A64 2.08069 -0.00000 0.00000 -0.00001 -0.00001 2.08068 A65 2.09369 0.00000 -0.00002 0.00001 -0.00002 2.09368 A66 2.10449 0.00001 -0.00000 0.00001 0.00001 2.10450 A67 2.13486 -0.00000 0.00001 0.00000 0.00001 2.13487 A68 2.04331 -0.00000 -0.00001 -0.00001 -0.00002 2.04329 A69 2.09293 0.00000 0.00001 0.00000 0.00001 2.09294 A70 2.09007 -0.00000 -0.00001 0.00000 -0.00000 2.09006 A71 2.10012 -0.00000 -0.00000 -0.00000 -0.00001 2.10012 A72 2.07176 0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07450 0.00000 0.00001 0.00000 0.00001 2.07451 A74 2.13693 -0.00000 -0.00001 0.00000 -0.00001 2.13692 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09441 0.00000 0.00001 0.00001 0.00002 2.09444 A77 2.12500 -0.00000 -0.00001 -0.00001 -0.00002 2.12498 A78 2.07921 0.00000 0.00001 -0.00000 0.00001 2.07922 A79 2.12566 -0.00000 -0.00002 -0.00001 -0.00003 2.12564 A80 2.07831 0.00000 0.00001 0.00001 0.00002 2.07833 A81 2.08230 -0.00000 -0.00000 -0.00001 -0.00001 2.08229 A82 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05062 A83 2.15023 0.00000 0.00000 0.00000 0.00001 2.15023 A84 3.13964 -0.00000 -0.00002 0.00001 -0.00000 3.13964 A85 3.14450 0.00000 0.00002 -0.00001 0.00001 3.14450 D1 -0.00044 0.00000 0.00004 0.00001 0.00005 -0.00038 D2 3.13238 0.00000 -0.00004 -0.00011 -0.00014 3.13224 D3 0.00740 0.00000 0.00001 0.00002 0.00002 0.00742 D4 -3.11000 -0.00000 -0.00016 -0.00000 -0.00017 -3.11017 D5 1.16539 -0.00000 0.00004 -0.00015 -0.00011 1.16528 D6 -0.95014 0.00000 0.00007 -0.00011 -0.00003 -0.95018 D7 -3.04886 0.00001 0.00011 -0.00011 -0.00000 -3.04886 D8 0.01081 0.00000 0.00007 -0.00000 0.00007 0.01088 D9 3.06205 -0.00000 -0.00016 -0.00006 -0.00022 3.06183 D10 -0.01314 -0.00000 -0.00010 0.00001 -0.00009 -0.01323 D11 3.12863 0.00000 0.00002 0.00011 0.00013 3.12875 D12 -3.05334 -0.00000 0.00017 0.00007 0.00024 -3.05311 D13 0.08842 0.00000 0.00029 0.00017 0.00045 0.08887 D14 -1.58509 0.00000 0.00023 0.00021 0.00043 -1.58465 D15 2.55957 0.00000 0.00022 0.00024 0.00046 2.56003 D16 0.50842 0.00000 0.00026 0.00025 0.00051 0.50894 D17 1.44566 -0.00000 -0.00006 0.00014 0.00008 1.44574 D18 -0.69287 -0.00000 -0.00006 0.00017 0.00010 -0.69277 D19 -2.74402 0.00000 -0.00002 0.00018 0.00016 -2.74386 D20 -0.00547 0.00000 -0.00002 -0.00001 -0.00002 -0.00549 D21 3.12879 -0.00000 -0.00005 0.00002 -0.00004 3.12876 D22 -0.00204 -0.00000 -0.00004 0.00001 -0.00003 -0.00207 D23 -3.13618 -0.00000 -0.00000 -0.00001 -0.00001 -3.13619 D24 0.00899 0.00000 0.00008 -0.00001 0.00007 0.00906 D25 -3.13278 -0.00000 -0.00005 -0.00011 -0.00016 -3.13294 D26 -0.00668 -0.00000 -0.00008 -0.00004 -0.00012 -0.00680 D27 -3.13936 -0.00000 -0.00000 0.00008 0.00008 -3.13928 D28 0.01273 0.00001 0.00009 0.00005 0.00014 0.01286 D29 -3.13918 0.00000 0.00017 0.00002 0.00019 -3.13899 D30 0.90716 0.00000 -0.00003 0.00004 0.00002 0.90718 D31 3.02788 -0.00000 -0.00007 0.00001 -0.00006 3.02782 D32 -1.13741 -0.00000 -0.00009 0.00002 -0.00007 -1.13749 D33 3.03720 0.00001 -0.00002 0.00001 -0.00001 3.03719 D34 -1.12527 -0.00000 -0.00007 -0.00002 -0.00008 -1.12535 D35 0.99262 -0.00000 -0.00009 -0.00001 -0.00010 0.99252 D36 -1.15163 0.00000 -0.00006 0.00001 -0.00005 -1.15167 D37 0.96910 -0.00000 -0.00010 -0.00002 -0.00012 0.96897 D38 3.08698 -0.00000 -0.00012 -0.00001 -0.00014 3.08684 D39 -1.01864 -0.00000 -0.00009 -0.00003 -0.00012 -1.01876 D40 1.10897 -0.00000 -0.00007 -0.00002 -0.00009 1.10888 D41 -3.10812 -0.00000 -0.00008 0.00001 -0.00007 -3.10819 D42 -3.13534 0.00000 -0.00006 -0.00003 -0.00009 -3.13542 D43 -1.00773 0.00000 -0.00004 -0.00002 -0.00006 -1.00779 D44 1.05836 0.00000 -0.00005 0.00001 -0.00004 1.05833 D45 1.04302 -0.00000 -0.00008 -0.00004 -0.00013 1.04290 D46 -3.11255 0.00000 -0.00007 -0.00003 -0.00010 -3.11265 D47 -1.04646 -0.00000 -0.00007 -0.00000 -0.00007 -1.04654 D48 -0.03474 -0.00000 -0.00000 0.00005 0.00005 -0.03469 D49 -3.14028 -0.00000 -0.00002 -0.00007 -0.00009 -3.14036 D50 2.04157 0.00000 0.00004 0.00010 0.00014 2.04171 D51 -1.06397 0.00000 0.00002 -0.00002 -0.00000 -1.06397 D52 -2.13117 0.00000 0.00003 0.00008 0.00010 -2.13106 D53 1.04648 0.00000 0.00001 -0.00004 -0.00004 1.04644 D54 0.99684 -0.00000 -0.00022 0.00013 -0.00009 0.99675 D55 3.09577 -0.00000 -0.00023 0.00012 -0.00011 3.09566 D56 -1.09049 -0.00000 -0.00026 0.00009 -0.00017 -1.09065 D57 -1.13732 -0.00000 -0.00025 0.00009 -0.00016 -1.13749 D58 0.96161 -0.00000 -0.00027 0.00008 -0.00018 0.96143 D59 3.05854 -0.00000 -0.00029 0.00005 -0.00024 3.05830 D60 3.07343 0.00000 -0.00019 0.00013 -0.00006 3.07337 D61 -1.11082 0.00000 -0.00020 0.00012 -0.00008 -1.11090 D62 0.98611 -0.00000 -0.00023 0.00009 -0.00014 0.98597 D63 2.35568 0.00000 0.00025 0.00033 0.00059 2.35627 D64 -0.79562 -0.00000 0.00017 0.00020 0.00037 -0.79525 D65 -1.78638 0.00000 0.00029 0.00036 0.00065 -1.78573 D66 1.34551 0.00000 0.00021 0.00022 0.00043 1.34594 D67 0.29444 -0.00000 0.00022 0.00029 0.00052 0.29495 D68 -2.85686 -0.00000 0.00014 0.00016 0.00030 -2.85656 D69 -0.01277 -0.00000 -0.00005 -0.00004 -0.00009 -0.01287 D70 3.14002 -0.00000 -0.00014 -0.00001 -0.00015 3.13987 D71 3.10233 -0.00000 0.00013 -0.00002 0.00011 3.10244 D72 -0.02807 -0.00000 0.00004 0.00001 0.00005 -0.02802 D73 2.88213 0.00000 0.00123 -0.00001 0.00122 2.88335 D74 -0.26008 0.00000 0.00127 -0.00001 0.00127 -0.25881 D75 -0.27122 0.00000 0.00133 -0.00004 0.00129 -0.26993 D76 2.86976 0.00000 0.00137 -0.00004 0.00133 2.87109 D77 3.12894 0.00000 0.00014 0.00001 0.00015 3.12909 D78 -0.03367 0.00000 0.00017 0.00002 0.00019 -0.03348 D79 -0.01204 0.00000 0.00010 0.00000 0.00010 -0.01194 D80 3.10853 0.00000 0.00013 0.00002 0.00015 3.10868 D81 -3.13214 -0.00000 -0.00011 -0.00002 -0.00012 -3.13226 D82 0.00302 -0.00000 -0.00010 0.00000 -0.00010 0.00293 D83 0.00886 -0.00000 -0.00007 -0.00001 -0.00008 0.00878 D84 -3.13917 -0.00000 -0.00006 0.00001 -0.00005 -3.13922 D85 0.00646 -0.00000 -0.00006 0.00001 -0.00005 0.00641 D86 3.13811 -0.00000 -0.00001 0.00001 -0.00000 3.13810 D87 -3.11435 -0.00000 -0.00009 -0.00001 -0.00010 -3.11445 D88 0.01729 0.00000 -0.00005 0.00000 -0.00005 0.01725 D89 3.14122 0.00000 0.00000 -0.00001 -0.00001 3.14121 D90 0.00246 -0.00000 -0.00002 -0.00001 -0.00003 0.00244 D91 0.00950 -0.00000 -0.00004 -0.00002 -0.00006 0.00945 D92 -3.12925 -0.00000 -0.00006 -0.00001 -0.00008 -3.12933 D93 3.13883 0.00000 0.00003 0.00000 0.00003 3.13886 D94 -0.00082 0.00000 0.00001 0.00000 0.00001 -0.00081 D95 -0.00560 0.00000 0.00005 0.00000 0.00005 -0.00555 D96 3.13793 0.00000 0.00003 -0.00000 0.00003 3.13796 D97 -0.00014 -0.00000 -0.00001 0.00001 0.00000 -0.00013 D98 -3.13525 -0.00000 -0.00001 -0.00001 -0.00002 -3.13527 D99 3.13951 0.00000 0.00001 0.00001 0.00002 3.13953 D100 0.00439 -0.00000 0.00000 -0.00001 -0.00000 0.00439 D101 -3.10848 -0.00000 -0.00004 -0.00010 -0.00014 -3.10862 D102 0.02070 0.00000 -0.00000 -0.00007 -0.00007 0.02063 D103 -0.00110 -0.00000 -0.00002 0.00002 -0.00001 -0.00111 D104 3.12808 0.00000 0.00002 0.00004 0.00006 3.12813 D105 -0.02579 0.00000 0.00003 0.00008 0.00011 -0.02567 D106 3.10596 0.00000 0.00006 0.00009 0.00015 3.10611 D107 -3.13252 0.00000 0.00001 -0.00004 -0.00002 -3.13254 D108 -0.00077 0.00000 0.00004 -0.00003 0.00001 -0.00076 D109 -3.14115 0.00000 0.00001 0.00000 0.00001 -3.14115 D110 0.00229 -0.00000 -0.00001 0.00000 -0.00001 0.00229 D111 0.01293 -0.00000 -0.00003 -0.00003 -0.00006 0.01287 D112 -3.12681 -0.00000 -0.00005 -0.00003 -0.00007 -3.12688 D113 -3.14127 0.00000 0.00001 -0.00001 0.00001 -3.14127 D114 -0.00162 -0.00000 0.00001 -0.00002 -0.00000 -0.00163 D115 -0.00154 0.00000 0.00003 -0.00001 0.00002 -0.00152 D116 3.13811 0.00000 0.00003 -0.00002 0.00001 3.13812 D117 -0.00034 -0.00000 -0.00001 -0.00000 -0.00002 -0.00036 D118 3.14123 -0.00000 -0.00001 -0.00000 -0.00001 3.14122 D119 -3.13995 -0.00000 -0.00001 0.00001 -0.00001 -3.13996 D120 0.00162 -0.00000 -0.00001 0.00001 -0.00000 0.00162 D121 3.13342 0.00000 0.00000 0.00003 0.00003 3.13346 D122 0.00151 0.00000 -0.00002 0.00002 0.00000 0.00151 D123 -0.00815 0.00000 0.00000 0.00003 0.00003 -0.00812 D124 -3.14007 -0.00000 -0.00002 0.00002 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.007005 0.000006 NO RMS Displacement 0.001101 0.000004 NO Predicted change in Energy=-2.254015D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012874 7.923939 6.660001 2 9 0 -2.047300 10.794698 2.836775 3 9 0 2.376408 9.523682 -0.064781 4 8 0 1.081071 8.395002 4.428760 5 7 0 1.118377 11.148958 5.103277 6 7 0 2.119348 10.854117 5.976857 7 7 0 2.779862 12.463188 4.512704 8 7 0 -0.512481 7.355339 6.483376 9 7 0 3.788961 4.320173 12.032323 10 6 0 3.084857 11.670425 5.580773 11 6 0 1.538779 12.101226 4.236937 12 6 0 -0.117487 10.395745 5.122939 13 6 0 -0.068449 9.165883 4.163026 14 6 0 -1.364840 8.293951 4.347416 15 6 0 -1.342000 7.065428 3.418057 16 6 0 -1.495998 7.845180 5.780793 17 6 0 -2.219026 7.247507 8.040192 18 6 0 -0.892215 7.016271 7.771523 19 6 0 2.999871 4.781489 11.312545 20 6 0 0.106407 6.451551 8.694480 21 6 0 -0.134432 6.378001 10.077405 22 6 0 0.807429 5.830386 10.937053 23 6 0 2.025040 5.347042 10.427916 24 6 0 2.280161 5.425382 9.049102 25 6 0 1.329713 5.971778 8.196405 26 6 0 0.045873 9.656555 2.720256 27 6 0 1.172507 9.349268 1.951718 28 6 0 1.280099 9.835415 0.654404 29 6 0 0.300787 10.631920 0.073285 30 6 0 -0.828076 10.946913 0.829143 31 6 0 -0.932498 10.457607 2.123313 32 1 0 4.041473 11.700522 6.083588 33 1 0 0.914478 12.486009 3.443043 34 1 0 0.968504 8.011635 5.318352 35 1 0 -2.228157 8.916270 4.099731 36 1 0 -2.765744 7.040275 8.947984 37 1 0 -1.058089 6.769437 10.490690 38 1 0 0.614042 5.780865 12.003079 39 1 0 3.220725 5.055888 8.655272 40 1 0 1.525250 6.026320 7.132087 41 1 0 1.961808 8.743117 2.374946 42 1 0 0.426806 10.992336 -0.940872 43 1 0 -1.626556 11.563847 0.433128 44 1 0 -0.946048 11.052378 4.852969 45 1 0 -0.254990 10.056699 6.149967 46 1 0 -0.445144 6.473748 3.611277 47 1 0 -2.223261 6.440372 3.585246 48 1 0 -1.332331 7.379272 2.371494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877567 0.000000 3 F 8.765058 5.440928 0.000000 4 O 4.686227 4.252018 4.810793 0.000000 5 N 5.467300 3.909481 5.561744 2.835602 0.000000 6 N 5.949145 5.217720 6.191730 3.085752 1.360888 7 N 7.666254 5.375322 5.454983 4.409430 2.199206 8 N 2.570304 5.242381 7.478352 2.800313 4.353839 9 N 9.386902 12.670419 13.244310 9.041630 10.088409 10 C 7.237625 5.885190 6.081339 4.008826 2.089731 11 C 6.636152 4.065394 5.084302 3.739303 1.354289 12 C 4.105563 3.018260 5.821722 2.433392 1.447438 13 C 4.055484 2.885798 4.896907 1.409350 2.495038 14 C 2.863734 3.000254 5.914107 2.449349 3.858595 15 C 3.746874 3.839635 5.656831 2.942883 5.056544 16 C 1.755028 4.203669 7.209968 2.961686 4.267193 17 C 1.729936 6.299810 9.591119 5.024920 5.914816 18 C 2.560573 6.321588 8.853173 4.119323 5.314237 19 C 8.226436 11.552978 12.341825 8.007857 9.090637 20 C 4.004615 7.603558 9.555917 4.787833 5.998871 21 C 4.728001 8.694424 10.911625 6.119880 7.005249 22 C 6.104986 9.920100 11.710785 7.000716 7.900433 23 C 6.798394 10.192465 11.298871 6.794926 7.926920 24 C 6.321931 9.281675 9.993407 5.621746 7.048304 25 C 5.002952 7.961810 9.053109 4.486534 6.034509 26 C 5.280103 2.385439 3.633934 2.362654 3.009373 27 C 6.458863 3.638646 2.355009 2.656072 3.629619 28 C 7.625651 4.093232 1.347701 4.044770 4.641554 29 C 7.854829 3.629998 2.357002 4.958105 5.122168 30 C 6.921750 2.353775 3.618482 4.807737 4.700822 31 C 5.597230 1.365811 4.075394 3.691055 3.682966 32 H 8.022384 6.959560 6.731532 4.735916 3.132048 33 H 6.825350 3.464133 4.818449 4.211381 2.141415 34 H 4.202272 4.795701 5.765987 0.975201 3.148256 35 H 2.855781 2.270741 6.238119 3.366150 4.146238 36 H 2.465116 7.208240 10.669534 6.087417 6.837356 37 H 4.452891 8.704234 11.436765 6.630646 7.276085 38 H 6.804099 10.781577 12.757267 8.026341 8.756600 39 H 7.145949 9.723217 9.834296 5.795793 7.359487 40 H 4.941497 7.345084 8.046796 3.621592 5.524766 41 H 6.616662 4.527164 2.594887 2.261644 3.734065 42 H 8.889304 4.520052 2.593344 6.000596 6.085601 43 H 7.344710 2.558541 4.520389 5.773898 5.432963 44 H 4.162243 2.311751 6.128612 3.369096 2.081786 45 H 3.523453 3.838523 6.769893 2.740227 2.043215 46 H 4.241582 4.673048 5.547671 2.586277 5.150559 47 H 3.504080 4.421689 6.632229 3.930738 5.970071 48 H 4.638123 3.520341 4.928354 3.329948 5.261096 6 7 8 9 10 6 N 0.000000 7 N 2.273573 0.000000 8 N 4.407327 6.388520 0.000000 9 N 9.063592 11.129764 7.648886 0.000000 10 C 1.324934 1.364649 5.689947 9.805328 0.000000 11 C 2.218032 1.321874 5.637162 11.241715 2.093285 12 C 2.437768 3.611279 3.354232 9.995624 3.476986 13 C 3.305537 4.371198 2.976450 10.014307 4.269201 14 C 4.620508 5.881191 2.483914 10.070272 5.720276 15 C 5.734331 6.879231 3.188782 10.395613 6.743916 16 C 4.707746 6.420049 1.304175 8.912805 5.971327 17 C 6.007202 8.039613 2.312487 7.784748 7.330901 18 C 5.198018 7.333004 1.385095 6.880172 6.502125 19 C 8.131525 10.261322 6.502476 1.163424 8.962024 20 C 5.551576 7.795793 2.467557 5.407880 6.767790 21 C 6.475309 8.745771 3.743682 4.842456 7.654624 22 C 7.180706 9.442288 4.889058 3.517085 8.245148 23 C 7.081575 9.284343 5.102124 2.596151 8.037611 24 C 6.239848 8.388046 4.255178 3.521019 7.188699 25 C 5.420991 7.603354 2.870956 4.846645 6.511270 26 C 4.042141 4.308684 4.446170 11.366718 4.633968 27 C 4.400320 4.340361 5.229805 11.565303 4.713268 28 C 5.483667 4.903158 6.583391 12.890668 5.558195 29 C 6.181319 5.404424 7.244767 13.965103 6.257953 30 C 5.932527 5.374470 6.705919 13.810936 6.197783 31 C 4.931611 4.849037 5.367553 12.575721 5.437288 32 H 2.102941 2.154298 6.307055 9.482656 1.081130 33 H 3.245766 2.150431 6.132178 12.195051 3.153667 34 H 3.136523 4.873029 1.995325 8.164513 4.234921 35 H 5.116605 6.150726 3.325930 10.966122 6.164980 36 H 6.872925 8.934955 3.354213 7.737975 8.185714 37 H 6.866979 9.104118 4.086507 5.645301 8.080282 38 H 8.019924 10.268882 5.849372 3.494937 9.057475 39 H 6.481234 8.498431 4.892999 3.502662 7.295417 40 H 4.999513 7.061763 2.517830 5.661063 6.057629 41 H 4.177907 4.367855 4.992718 10.778027 4.484161 42 H 7.123116 6.118968 8.320424 14.970826 7.075090 43 H 6.728183 6.071925 7.453737 14.708500 6.979042 44 H 3.270946 3.998571 4.063780 10.921814 4.142449 45 H 2.510642 4.205014 2.734009 9.157695 3.752689 46 H 5.600020 6.861970 3.005111 9.668482 6.583713 47 H 6.637710 7.884525 3.487562 10.582777 7.714383 48 H 6.081716 6.880487 4.192886 11.354177 6.944423 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347369 1.560896 0.000000 14 C 4.789421 2.564150 1.573180 0.000000 15 C 5.859071 3.936632 2.566870 1.540617 0.000000 16 C 5.450439 2.972952 2.529688 1.507702 2.492840 17 C 7.221110 4.778936 4.830896 3.932082 4.708126 18 C 6.652804 4.363031 4.280265 3.685152 4.376916 19 C 10.284822 8.919025 8.930460 8.938742 9.294685 20 C 7.337589 5.325664 5.285097 4.945298 5.505940 21 C 8.346617 6.378815 6.538847 6.165836 6.802771 22 C 9.205969 7.449959 7.601325 7.362827 7.917113 23 C 9.175167 7.630374 7.629882 7.559633 7.964166 24 C 8.262776 6.772590 6.586430 6.604587 6.893364 25 C 7.300084 5.577819 5.331539 5.240975 5.582717 26 C 3.241220 2.519122 1.528207 2.548422 3.021102 27 C 3.595782 3.579922 2.542338 3.645709 3.699841 28 C 4.246805 4.715403 3.818021 4.796890 4.710203 29 C 4.585573 5.072449 4.360227 5.148652 5.158112 30 C 4.306681 4.386959 3.855370 4.438983 4.693881 31 C 3.643638 3.108992 2.564286 3.132884 3.653893 32 H 3.135947 4.463434 5.196577 6.621725 7.587552 33 H 1.080776 2.873361 3.536631 4.856597 5.871543 34 H 4.268422 2.627079 1.934513 2.543014 3.137652 35 H 4.934833 2.773216 2.175006 1.092677 2.162307 36 H 8.144698 5.736149 5.889773 4.969854 5.710321 37 H 8.618650 6.545807 6.838251 6.337038 7.084515 38 H 10.055599 8.316765 8.566830 8.297033 8.898248 39 H 8.484540 7.220465 6.920333 7.076022 7.230846 40 H 6.729529 5.082040 4.605655 4.609682 4.805714 41 H 3.863011 3.821794 2.738230 3.893453 3.849398 42 H 5.410714 6.117351 5.443435 6.201393 6.127768 43 H 4.977658 5.063209 4.700007 5.107090 5.406158 44 H 2.766576 1.091131 2.192046 2.835470 4.255763 45 H 3.325264 1.090250 2.185471 2.754675 4.194356 46 H 5.999659 4.215987 2.773791 2.168152 1.091683 47 H 6.828097 4.737484 3.522138 2.180263 1.093283 48 H 5.832666 4.259742 2.828243 2.177605 1.092651 16 17 18 19 20 16 C 0.000000 17 C 2.446398 0.000000 18 C 2.239341 1.373346 0.000000 19 C 7.758822 6.635241 5.716767 0.000000 20 C 3.605479 2.543477 1.472415 4.244467 0.000000 21 C 4.739974 3.041678 2.509724 3.728040 1.405665 22 C 5.996015 4.422609 3.783609 2.459264 2.430311 23 C 6.343040 5.227341 4.284055 1.432729 2.811742 24 C 5.549473 4.957895 3.771884 2.460844 2.429812 25 C 4.162867 3.774312 2.491677 3.730489 1.405254 26 C 3.876253 6.263785 5.776366 10.311150 6.779903 27 C 4.903572 7.279382 6.601218 10.574921 7.416076 28 C 6.160164 8.572689 7.957380 11.920392 8.801757 29 C 6.600758 9.015282 8.588308 12.955060 9.583229 30 C 5.880961 8.223112 7.978139 12.750190 9.107419 31 C 4.529842 6.853419 6.614128 11.494513 7.765826 32 H 6.754179 7.927893 7.009466 8.734984 7.060680 33 H 5.728242 7.641631 7.205408 11.208816 8.040227 34 H 2.513033 4.260593 3.235904 7.105676 3.817763 35 H 2.123501 4.279262 4.344743 9.821068 5.712858 36 H 3.505884 1.079783 2.212407 6.628392 2.942806 37 H 4.850991 2.753410 2.735381 4.592866 2.164133 38 H 6.886982 5.087415 4.658445 2.677269 3.413845 39 H 6.187913 5.896813 4.641163 2.680517 3.412974 40 H 3.776531 4.041726 2.689427 4.604383 2.152907 41 H 4.935839 7.198002 6.344327 9.831213 6.973543 42 H 7.666978 10.083832 9.667199 13.976463 10.656519 43 H 6.514833 8.766369 8.664395 13.629597 9.868570 44 H 3.383699 5.124052 4.981066 9.829571 6.085432 45 H 2.562656 3.914326 3.504240 8.066857 4.427443 46 H 2.773432 4.833285 4.219224 8.604731 5.113087 47 H 2.706072 4.527474 4.430379 9.473339 5.615314 48 H 3.444877 5.739139 5.430081 10.269316 6.550633 21 22 23 24 25 21 C 0.000000 22 C 1.387797 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791980 2.428441 1.404405 0.000000 25 C 2.418036 2.793550 2.419384 1.388882 0.000000 26 C 8.056617 9.095895 9.049698 7.934051 6.724138 27 C 8.750046 9.656710 9.412256 8.185147 7.101286 28 C 10.136447 11.045205 10.780630 9.535170 8.474192 29 C 10.879690 11.888351 11.752505 10.563676 9.421289 30 C 10.338590 11.446553 11.473242 10.378640 9.147927 31 C 8.974836 10.105471 10.189767 9.143906 7.881796 32 H 7.856080 8.274881 7.956501 7.160578 6.681029 33 H 9.078697 10.023421 10.049212 9.118412 8.074780 34 H 5.151098 6.029394 5.858666 4.725213 3.546079 35 H 6.823421 8.092369 8.418729 7.550331 6.173427 36 H 2.939047 4.264715 5.292338 5.298987 4.298758 37 H 1.084974 2.135700 3.396002 3.876671 3.406112 38 H 2.150583 1.084557 2.158762 3.410030 3.878067 39 H 3.876535 3.410333 2.157939 1.084568 2.150661 40 H 3.398988 3.877038 3.402014 2.146151 1.083504 41 H 8.325616 9.117361 8.740004 7.460099 6.478368 42 H 11.958658 12.956686 12.793477 11.585572 10.464754 43 H 11.051312 12.211851 12.323904 11.277331 10.013952 44 H 7.057142 8.207312 8.512243 7.725222 6.493855 45 H 5.382576 6.473535 6.758717 6.023377 4.835884 46 H 6.474297 7.459883 7.337428 6.172220 4.942215 47 H 6.820206 7.975351 8.128073 7.152953 5.840033 48 H 7.862478 8.963617 8.961464 7.839530 6.557217 26 27 28 29 30 26 C 0.000000 27 C 1.397991 0.000000 28 C 2.413099 1.389582 0.000000 29 C 2.832450 2.435899 1.389666 0.000000 30 C 2.450534 2.795528 2.389637 1.394588 0.000000 31 C 1.398297 2.385143 2.727711 2.398748 1.387516 32 H 5.608443 5.552631 6.370232 7.159497 7.203446 33 H 3.046754 3.482782 3.864691 3.894809 3.498255 34 H 3.210470 3.628375 5.017537 5.901057 5.656550 35 H 2.760831 4.045487 5.002296 5.054828 4.096399 36 H 7.316741 8.353981 9.641842 10.053049 9.215853 37 H 8.362645 9.194842 10.565030 11.193197 10.528518 38 H 10.075446 10.680601 12.069608 12.882192 12.394540 39 H 8.152929 8.219851 9.519654 10.642776 10.599305 40 H 5.901815 6.164628 7.518623 8.516898 8.335316 41 H 2.150445 1.081451 2.148978 3.409429 3.876813 42 H 3.915773 3.409226 2.147436 1.083649 2.170195 43 H 3.415514 3.878818 3.388966 2.170859 1.083977 44 H 2.735086 3.975690 4.905576 4.957495 4.026936 45 H 3.466057 4.490378 5.710225 6.129097 5.425133 46 H 3.341449 3.693176 4.797954 5.510372 5.281677 47 H 4.030014 4.760392 5.691194 6.022771 5.463658 48 H 2.684603 3.214235 3.975654 4.304481 3.919334 31 32 33 34 35 31 C 0.000000 32 H 6.478349 0.000000 33 H 3.044244 4.167441 0.000000 34 H 4.450266 4.861750 4.851776 0.000000 35 H 2.821468 7.141149 4.801086 3.538650 0.000000 36 H 7.849527 8.732747 8.573471 5.297393 5.226271 37 H 9.145019 8.351268 9.286524 5.692382 6.842682 38 H 11.039633 9.045994 10.877658 7.056030 8.965030 39 H 9.438979 7.172054 9.364444 4.994394 8.083676 40 H 7.124932 6.295022 7.463891 2.746102 5.624505 41 H 3.373396 5.179313 4.030753 3.191451 4.534387 42 H 3.394536 7.931607 4.656994 6.953841 6.063543 43 H 2.135933 8.004557 4.045593 6.574038 4.562408 44 H 2.793735 5.177827 2.739479 3.623288 2.602715 45 H 4.102887 4.600669 3.820555 2.524046 3.065523 46 H 4.280501 7.318554 6.166373 2.697704 3.063272 47 H 4.465590 8.553233 6.812882 3.957258 2.528792 48 H 3.114098 7.831386 5.681120 3.791793 2.480256 36 37 38 39 40 36 H 0.000000 37 H 2.317193 0.000000 38 H 4.726804 2.461832 0.000000 39 H 6.313579 4.961175 4.304440 0.000000 40 H 4.768460 4.301869 4.961563 2.477190 0.000000 41 H 8.273708 8.881469 10.163285 7.390740 5.495632 42 H 11.117582 12.276742 13.954941 11.624689 9.541518 43 H 9.708924 11.156347 13.127335 11.552200 9.245223 44 H 6.014766 7.080963 9.019247 8.232704 6.046731 45 H 4.819916 5.503902 7.300473 6.585231 4.514174 46 H 5.846929 6.912992 8.486714 6.394592 4.059403 47 H 5.423386 7.010782 8.907590 7.566964 5.177147 48 H 6.739422 8.146683 9.955436 8.100265 5.714849 41 42 43 44 45 41 H 0.000000 42 H 4.290672 0.000000 43 H 4.960194 2.535902 0.000000 44 H 4.464181 5.954571 4.501075 0.000000 45 H 4.570609 7.184724 6.069179 1.775146 0.000000 46 H 3.531567 6.473021 6.116002 4.770384 4.395298 47 H 4.927704 6.944709 6.044990 4.950656 4.850742 48 H 3.565309 5.207740 4.621093 4.449566 4.754590 46 47 48 46 H 0.000000 47 H 1.778621 0.000000 48 H 1.773171 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319791 0.0727019 0.0650459 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2130449533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1544071802 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000296 -0.000423 0.000571 Rot= 1.000000 0.000018 -0.000007 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. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001113 0.000002215 -0.000005879 2 9 0.000000851 -0.000000198 -0.000000370 3 9 0.000000423 0.000000465 -0.000000196 4 8 -0.000000653 -0.000007338 0.000022458 5 7 0.000008387 0.000007107 0.000002266 6 7 -0.000008529 -0.000007342 0.000002704 7 7 -0.000002682 0.000004480 -0.000000680 8 7 -0.000002385 0.000001483 -0.000004526 9 7 -0.000004441 0.000002564 -0.000002864 10 6 0.000006166 0.000001487 -0.000002063 11 6 -0.000003496 0.000002795 -0.000004276 12 6 -0.000001167 0.000004008 0.000000941 13 6 -0.000003735 -0.000001503 0.000000754 14 6 -0.000000630 -0.000003377 -0.000003340 15 6 -0.000003999 -0.000005074 -0.000002337 16 6 -0.000003988 0.000001223 -0.000002286 17 6 -0.000006565 0.000000809 0.000003600 18 6 0.000009781 -0.000003868 -0.000001303 19 6 0.000005514 -0.000002548 0.000004210 20 6 -0.000001599 0.000001782 -0.000000349 21 6 -0.000003302 -0.000000352 0.000000628 22 6 -0.000000877 0.000000080 0.000003004 23 6 -0.000002382 0.000001356 -0.000000098 24 6 0.000003422 -0.000001454 -0.000001052 25 6 0.000001508 0.000001393 -0.000003387 26 6 -0.000003011 -0.000002825 -0.000005077 27 6 0.000000004 -0.000000508 0.000003801 28 6 0.000001172 0.000001013 0.000000953 29 6 0.000000585 0.000001783 -0.000002687 30 6 -0.000001880 0.000001128 0.000001151 31 6 -0.000000042 0.000001143 0.000001159 32 1 -0.000001388 0.000000362 0.000001308 33 1 0.000001686 -0.000005694 0.000002198 34 1 0.000003874 0.000005863 -0.000015606 35 1 0.000004895 -0.000000960 0.000002690 36 1 0.000000280 -0.000000976 0.000001366 37 1 0.000000956 -0.000000755 -0.000000225 38 1 0.000000677 -0.000000147 -0.000001034 39 1 -0.000000546 0.000000519 0.000001074 40 1 0.000000380 -0.000000457 0.000001074 41 1 -0.000001048 0.000001679 -0.000000268 42 1 0.000000952 -0.000001323 0.000001637 43 1 0.000001511 -0.000001929 0.000001273 44 1 0.000000271 -0.000000354 0.000000446 45 1 0.000000354 -0.000001964 -0.000002909 46 1 0.000000285 0.000003320 0.000000053 47 1 0.000004227 0.000001164 -0.000001052 48 1 0.000001296 -0.000000274 0.000003117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022458 RMS 0.000003710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017003 RMS 0.000002291 Search for a local minimum. Step number 54 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 DE= -1.78D-08 DEPred=-2.25D-08 R= 7.91D-01 Trust test= 7.91D-01 RLast= 3.16D-03 DXMaxT set to 8.41D-02 ITU= 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00020 0.00064 0.00224 0.00291 0.00311 Eigenvalues --- 0.00661 0.00856 0.00975 0.01445 0.01515 Eigenvalues --- 0.01753 0.01892 0.01937 0.02016 0.02072 Eigenvalues --- 0.02082 0.02099 0.02108 0.02122 0.02148 Eigenvalues --- 0.02157 0.02166 0.02169 0.02186 0.02200 Eigenvalues --- 0.02219 0.02225 0.02250 0.02304 0.02413 Eigenvalues --- 0.02477 0.02905 0.03426 0.04318 0.04723 Eigenvalues --- 0.04752 0.05064 0.05175 0.05452 0.05545 Eigenvalues --- 0.05598 0.05753 0.06157 0.06792 0.07149 Eigenvalues --- 0.07564 0.07771 0.08915 0.09648 0.12135 Eigenvalues --- 0.12744 0.13494 0.15098 0.15637 0.15692 Eigenvalues --- 0.15885 0.15955 0.15991 0.16002 0.16013 Eigenvalues --- 0.16090 0.16107 0.16152 0.16542 0.17550 Eigenvalues --- 0.18338 0.18847 0.19448 0.20052 0.21894 Eigenvalues --- 0.22036 0.22429 0.22761 0.23395 0.23587 Eigenvalues --- 0.23794 0.24084 0.24573 0.24758 0.25094 Eigenvalues --- 0.25250 0.25308 0.25599 0.25915 0.26799 Eigenvalues --- 0.27523 0.28164 0.28457 0.29568 0.30253 Eigenvalues --- 0.31936 0.33666 0.33892 0.34068 0.34426 Eigenvalues --- 0.34500 0.34719 0.35114 0.35246 0.35371 Eigenvalues --- 0.35485 0.35530 0.35643 0.35758 0.35919 Eigenvalues --- 0.36036 0.36201 0.36563 0.37379 0.37746 Eigenvalues --- 0.38453 0.38925 0.38997 0.41603 0.42994 Eigenvalues --- 0.43569 0.44160 0.44727 0.45436 0.45979 Eigenvalues --- 0.46183 0.46637 0.46977 0.47503 0.48585 Eigenvalues --- 0.49026 0.49218 0.50706 0.51559 0.52534 Eigenvalues --- 0.53969 0.54736 0.55089 0.56396 0.59923 Eigenvalues --- 0.62891 0.70287 1.32053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 RFO step: Lambda=-2.10740388D-08. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: -0.01162 0.05099 1.28818 -0.32854 0.00099 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00023520 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 -0.00000 -0.00002 0.00000 -0.00002 3.31650 R2 3.26911 0.00001 0.00003 -0.00001 0.00002 3.26913 R3 2.58101 -0.00000 -0.00001 0.00001 -0.00000 2.58101 R4 2.54679 0.00000 0.00000 -0.00000 -0.00000 2.54678 R5 2.66329 0.00000 0.00001 0.00000 0.00001 2.66329 R6 1.84286 -0.00002 -0.00004 0.00001 -0.00003 1.84283 R7 2.57171 -0.00000 -0.00002 0.00000 -0.00001 2.57169 R8 2.55923 -0.00000 -0.00001 0.00001 0.00000 2.55924 R9 2.73526 0.00000 0.00002 -0.00000 0.00001 2.73527 R10 2.50376 0.00001 0.00002 -0.00000 0.00002 2.50378 R11 2.57881 0.00000 0.00002 -0.00001 0.00000 2.57882 R12 2.49798 -0.00000 -0.00000 0.00000 -0.00000 2.49798 R13 2.46453 -0.00000 0.00000 -0.00000 0.00000 2.46454 R14 2.61745 -0.00000 -0.00000 -0.00000 -0.00001 2.61744 R15 2.19855 -0.00001 -0.00001 0.00000 -0.00000 2.19855 R16 2.04304 -0.00000 0.00000 -0.00001 -0.00000 2.04304 R17 2.04237 -0.00000 -0.00002 0.00001 -0.00001 2.04236 R18 2.94967 0.00000 0.00001 -0.00000 0.00001 2.94968 R19 2.06194 -0.00000 -0.00001 0.00000 -0.00000 2.06194 R20 2.06027 -0.00000 -0.00001 0.00000 -0.00000 2.06027 R21 2.97288 -0.00000 0.00001 0.00000 0.00001 2.97289 R22 2.88789 -0.00000 -0.00000 -0.00000 -0.00001 2.88789 R23 2.91134 -0.00000 -0.00001 0.00000 -0.00001 2.91134 R24 2.84914 -0.00001 -0.00003 0.00001 -0.00002 2.84912 R25 2.06486 -0.00000 -0.00002 0.00000 -0.00001 2.06485 R26 2.06298 -0.00000 -0.00001 0.00000 -0.00001 2.06298 R27 2.06601 -0.00000 -0.00001 0.00000 -0.00001 2.06599 R28 2.06481 -0.00000 -0.00001 0.00000 -0.00001 2.06480 R29 2.59525 0.00001 0.00003 -0.00001 0.00002 2.59527 R30 2.04049 0.00000 0.00001 -0.00001 0.00000 2.04050 R31 2.78246 0.00000 -0.00000 0.00000 0.00000 2.78246 R32 2.70747 0.00000 0.00002 -0.00001 0.00001 2.70747 R33 2.65632 0.00000 0.00001 -0.00001 0.00000 2.65632 R34 2.65554 0.00000 0.00001 0.00000 0.00001 2.65555 R35 2.62256 0.00000 0.00001 -0.00001 0.00000 2.62256 R36 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05030 R37 2.65600 0.00000 0.00001 -0.00001 0.00000 2.65600 R38 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R39 2.65394 0.00000 0.00000 -0.00000 0.00000 2.65394 R40 2.62461 0.00000 0.00000 0.00000 0.00000 2.62461 R41 2.04954 -0.00000 -0.00000 0.00000 -0.00000 2.04954 R42 2.04753 -0.00000 -0.00000 0.00000 -0.00000 2.04752 R43 2.64182 -0.00000 -0.00001 0.00000 -0.00001 2.64181 R44 2.64240 -0.00000 -0.00000 0.00000 -0.00000 2.64240 R45 2.62593 0.00000 0.00000 -0.00000 0.00000 2.62593 R46 2.04365 -0.00000 -0.00001 0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00001 -0.00000 0.00000 2.62609 R48 2.63539 0.00000 0.00001 -0.00000 0.00000 2.63539 R49 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R50 2.62202 -0.00000 -0.00001 0.00000 -0.00000 2.62202 R51 2.04842 -0.00000 -0.00001 0.00000 -0.00001 2.04841 A1 1.55631 -0.00000 0.00000 0.00000 0.00000 1.55631 A2 1.86803 0.00000 0.00002 0.00001 0.00003 1.86805 A3 1.91203 0.00000 0.00002 -0.00001 0.00001 1.91204 A4 2.10198 -0.00000 -0.00001 0.00001 -0.00001 2.10197 A5 2.26483 -0.00000 -0.00001 -0.00000 -0.00001 2.26482 A6 1.78300 -0.00000 -0.00001 0.00000 -0.00001 1.78299 A7 1.78651 -0.00000 0.00000 0.00000 0.00000 1.78651 A8 1.96731 0.00000 0.00001 -0.00000 0.00001 1.96732 A9 2.01421 -0.00000 -0.00001 0.00000 -0.00000 2.01421 A10 2.12106 -0.00000 -0.00000 -0.00001 -0.00001 2.12105 A11 2.14789 0.00000 0.00001 0.00000 0.00001 2.14790 A12 1.92894 0.00000 -0.00001 -0.00000 -0.00001 1.92894 A13 2.14233 -0.00000 -0.00001 -0.00000 -0.00002 2.14231 A14 2.21191 0.00000 0.00002 0.00000 0.00002 2.21194 A15 1.95502 -0.00000 -0.00000 -0.00000 -0.00000 1.95501 A16 1.90905 0.00000 0.00002 -0.00000 0.00002 1.90907 A17 1.85700 0.00000 -0.00001 0.00000 -0.00001 1.85698 A18 1.92395 0.00000 0.00002 -0.00000 0.00002 1.92397 A19 1.91585 -0.00000 -0.00004 0.00001 -0.00003 1.91582 A20 1.90123 0.00000 0.00001 -0.00000 0.00001 1.90123 A21 1.91840 -0.00000 -0.00004 0.00000 -0.00003 1.91836 A22 1.92503 -0.00000 0.00002 -0.00001 0.00001 1.92504 A23 1.86776 0.00000 0.00002 0.00000 0.00002 1.86778 A24 1.91637 0.00001 0.00004 -0.00001 0.00003 1.91640 A25 1.90706 -0.00000 -0.00001 -0.00000 -0.00001 1.90705 A26 1.92864 -0.00000 -0.00003 0.00002 -0.00002 1.92863 A27 1.93804 0.00000 -0.00001 0.00000 -0.00001 1.93803 A28 1.92633 -0.00000 -0.00003 -0.00000 -0.00004 1.92629 A29 1.88478 0.00000 -0.00001 -0.00000 -0.00001 1.88477 A30 1.91499 0.00000 0.00002 0.00001 0.00003 1.91502 A31 1.90618 0.00000 0.00004 -0.00001 0.00003 1.90622 A32 1.89262 0.00000 0.00000 -0.00000 -0.00000 1.89262 A33 1.91517 -0.00000 -0.00003 0.00000 -0.00003 1.91514 A34 1.93019 0.00000 0.00002 -0.00000 0.00002 1.93021 A35 1.92717 -0.00000 -0.00001 -0.00000 -0.00001 1.92716 A36 1.90210 0.00000 0.00001 -0.00000 0.00001 1.90211 A37 1.89435 0.00000 -0.00000 0.00000 -0.00000 1.89434 A38 1.89423 0.00000 0.00002 -0.00000 0.00001 1.89424 A39 1.98097 0.00000 0.00001 -0.00000 0.00001 1.98098 A40 2.13898 0.00001 0.00005 0.00000 0.00005 2.13903 A41 2.16320 -0.00001 -0.00006 0.00000 -0.00005 2.16314 A42 1.93168 -0.00000 -0.00001 -0.00000 -0.00001 1.93167 A43 2.10999 0.00000 0.00001 -0.00000 0.00001 2.11000 A44 2.24122 -0.00000 -0.00001 0.00001 -0.00000 2.24122 A45 1.98842 -0.00000 -0.00001 0.00000 -0.00001 1.98841 A46 2.08393 -0.00000 -0.00001 0.00000 -0.00001 2.08392 A47 2.21079 0.00000 0.00002 -0.00000 0.00001 2.21080 A48 2.11830 0.00000 0.00000 0.00000 0.00001 2.11831 A49 2.09345 -0.00000 -0.00001 0.00000 -0.00001 2.09344 A50 2.07144 0.00000 0.00000 -0.00000 0.00000 2.07144 A51 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A52 2.09640 0.00000 0.00001 -0.00000 0.00001 2.09641 A53 2.07622 -0.00000 -0.00000 -0.00000 -0.00001 2.07621 A54 2.09354 -0.00000 -0.00000 0.00000 -0.00000 2.09354 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0.00000 -0.00000 0.00001 0.00000 -0.00152 D116 3.13812 0.00000 0.00001 0.00000 0.00001 3.13813 D117 -0.00036 -0.00000 0.00000 -0.00000 0.00000 -0.00036 D118 3.14122 -0.00000 0.00001 -0.00001 -0.00000 3.14122 D119 -3.13996 -0.00000 -0.00001 0.00000 -0.00000 -3.13996 D120 0.00162 -0.00000 -0.00001 0.00000 -0.00000 0.00161 D121 3.13346 -0.00000 -0.00002 -0.00000 -0.00002 3.13343 D122 0.00151 -0.00000 -0.00001 -0.00001 -0.00001 0.00150 D123 -0.00812 -0.00000 -0.00002 -0.00000 -0.00002 -0.00814 D124 -3.14007 -0.00000 -0.00001 -0.00000 -0.00001 -3.14008 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001364 0.000006 NO RMS Displacement 0.000235 0.000004 NO Predicted change in Energy=-4.813918D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012798 7.924418 6.660151 2 9 0 -2.047379 10.794534 2.836705 3 9 0 2.376598 9.523875 -0.064594 4 8 0 1.081063 8.395059 4.428885 5 7 0 1.118223 11.149009 5.103273 6 7 0 2.119079 10.854370 5.977041 7 7 0 2.779751 12.463141 4.512618 8 7 0 -0.512566 7.355199 6.483307 9 7 0 3.788964 4.319896 12.032095 10 6 0 3.084630 11.670615 5.580899 11 6 0 1.538717 12.101082 4.236762 12 6 0 -0.117621 10.395751 5.122917 13 6 0 -0.068499 9.165850 4.163050 14 6 0 -1.364853 8.293844 4.347386 15 6 0 -1.341848 7.065276 3.418096 16 6 0 -1.496054 7.845181 5.780781 17 6 0 -2.218946 7.247975 8.040347 18 6 0 -0.892214 7.016383 7.771542 19 6 0 2.999884 4.781278 11.312353 20 6 0 0.106406 6.451573 8.694448 21 6 0 -0.134315 6.378146 10.077402 22 6 0 0.807556 5.830465 10.936999 23 6 0 2.025048 5.346912 10.427776 24 6 0 2.280052 5.425115 9.048930 25 6 0 1.329600 5.971591 8.196286 26 6 0 0.045852 9.656490 2.720273 27 6 0 1.172561 9.349303 1.951814 28 6 0 1.280219 9.835510 0.654526 29 6 0 0.300900 10.631979 0.073367 30 6 0 -0.828038 10.946876 0.829158 31 6 0 -0.932522 10.457515 2.123300 32 1 0 4.041172 11.700848 6.083845 33 1 0 0.914520 12.485611 3.442672 34 1 0 0.968425 8.011593 5.318409 35 1 0 -2.228176 8.916109 4.099621 36 1 0 -2.765599 7.040997 8.948238 37 1 0 -1.057874 6.769736 10.490753 38 1 0 0.614275 5.781045 12.003047 39 1 0 3.220525 5.055453 8.655042 40 1 0 1.525041 6.026024 7.131946 41 1 0 1.961873 8.743202 2.375085 42 1 0 0.426976 10.992432 -0.940767 43 1 0 -1.626527 11.563775 0.433115 44 1 0 -0.946210 11.052339 4.852923 45 1 0 -0.255118 10.056708 6.149944 46 1 0 -0.444905 6.473748 3.611366 47 1 0 -2.223015 6.440104 3.585301 48 1 0 -1.332193 7.379076 2.371524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877329 0.000000 3 F 8.765047 5.440926 0.000000 4 O 4.686122 4.252019 4.810820 0.000000 5 N 5.466918 3.909478 5.561601 2.835563 0.000000 6 N 5.948733 5.217727 6.191759 3.085851 1.360881 7 N 7.665868 5.375325 5.454602 4.409291 2.199202 8 N 2.570300 5.242365 7.478331 2.800288 4.353959 9 N 9.386923 12.670400 13.244095 9.041487 10.088520 10 C 7.237223 5.885205 6.081232 4.008825 2.089726 11 C 6.635784 4.065380 5.083866 3.739113 1.354290 12 C 4.105194 3.018238 5.821646 2.433370 1.447444 13 C 4.055313 2.885787 4.896902 1.409354 2.495044 14 C 2.863752 3.000242 5.914136 2.449366 3.858627 15 C 3.747148 3.839682 5.656914 2.942875 5.056544 16 C 1.755016 4.203597 7.209983 2.961675 4.267170 17 C 1.729947 6.299636 9.591080 5.024790 5.914488 18 C 2.560585 6.321507 8.853117 4.119214 5.314144 19 C 8.226461 11.552953 12.341621 8.007709 9.090727 20 C 4.004631 7.603503 9.555817 4.787705 5.998852 21 C 4.728026 8.694365 10.911478 6.119707 7.005137 22 C 6.105012 9.920051 11.710602 7.000535 7.900366 23 C 6.798413 10.192429 11.298691 6.794777 7.926979 24 C 6.321950 9.281652 9.993272 5.621651 7.048477 25 C 5.002965 7.961776 9.053014 4.486454 6.034655 26 C 5.279967 2.385439 3.633930 2.362673 3.009365 27 C 6.458790 3.638645 2.355011 2.656095 3.629544 28 C 7.625601 4.093231 1.347700 4.044793 4.641430 29 C 7.854757 3.629996 2.357000 4.958125 5.122039 30 C 6.921626 2.353773 3.618482 4.807752 4.700728 31 C 5.597066 1.365809 4.075394 3.691067 3.682927 32 H 8.021972 6.959582 6.731516 4.735966 3.132041 33 H 6.824989 3.464071 4.817724 4.211053 2.141400 34 H 4.202143 4.795695 5.765992 0.975185 3.148349 35 H 2.855765 2.270710 6.238109 3.366150 4.146268 36 H 2.465133 7.208031 10.669490 6.087268 6.836928 37 H 4.452924 8.704170 11.436618 6.630457 7.275876 38 H 6.804135 10.781526 12.757057 8.026138 8.756477 39 H 7.145968 9.723215 9.834178 5.795746 7.359767 40 H 4.941505 7.345065 8.046757 3.621599 5.525033 41 H 6.616612 4.527158 2.594895 2.261664 3.733987 42 H 8.889247 4.520054 2.593331 6.000612 6.085454 43 H 7.344565 2.558533 4.520389 5.773905 5.432868 44 H 4.161820 2.311747 6.128558 3.369092 2.081803 45 H 3.523035 3.838508 6.769809 2.740164 2.043210 46 H 4.241887 4.673030 5.547687 2.586184 5.150458 47 H 3.504518 4.421799 6.632331 3.930702 5.970084 48 H 4.638335 3.520403 4.928485 3.329979 5.261120 6 7 8 9 10 6 N 0.000000 7 N 2.273581 0.000000 8 N 4.407500 6.388586 0.000000 9 N 9.063749 11.129847 7.648874 0.000000 10 C 1.324943 1.364651 5.690076 9.805462 0.000000 11 C 2.218037 1.321873 5.637210 11.241784 2.093288 12 C 2.437763 3.611278 3.354340 9.995707 3.476987 13 C 3.305626 4.371138 2.976449 10.014248 4.269234 14 C 4.620590 5.881163 2.483869 10.070196 5.720318 15 C 5.734409 6.879135 3.188618 10.395351 6.743928 16 C 4.707751 6.419992 1.304176 8.912799 5.971311 17 C 6.006811 8.039266 2.312488 7.784772 7.330521 18 C 5.197910 7.332878 1.385092 6.880173 6.502006 19 C 8.131655 10.261378 6.502465 1.163422 8.962126 20 C 5.551556 7.795732 2.467551 5.407880 6.767748 21 C 6.475131 8.745614 3.743691 4.842452 7.654435 22 C 7.180591 9.442173 4.889060 3.517079 8.245012 23 C 7.081664 9.284362 5.102111 2.596152 8.037670 24 C 6.240130 8.388185 4.255157 3.521022 7.188940 25 C 5.421241 7.603458 2.870930 4.846649 6.511471 26 C 4.042243 4.308595 4.446144 11.366624 4.634010 27 C 4.400407 4.340134 5.229774 11.565145 4.713253 28 C 5.483697 4.902847 6.583366 12.890495 5.558116 29 C 6.181311 5.404147 7.244746 13.964962 6.257861 30 C 5.932517 5.374297 6.705899 13.810843 6.197726 31 C 4.931641 4.848952 5.367531 12.575652 5.437288 32 H 2.102944 2.154305 6.307199 9.482813 1.081130 33 H 3.245756 2.150436 6.132141 12.195061 3.153665 34 H 3.136747 4.873036 1.995288 8.164413 4.235052 35 H 5.116658 6.150718 3.325916 10.966097 6.165013 36 H 6.872401 8.934499 3.354216 7.738014 8.185201 37 H 6.866648 9.103863 4.086533 5.645290 8.079952 38 H 8.019714 10.268701 5.849381 3.494918 9.057244 39 H 6.481690 8.498695 4.892978 3.502664 7.295834 40 H 4.999961 7.061987 2.517793 5.661067 6.058009 41 H 4.178017 4.367598 4.992684 10.777835 4.484146 42 H 7.123085 6.118654 8.320401 14.970666 7.074968 43 H 6.728145 6.071777 7.453713 14.708421 6.978974 44 H 3.270907 3.998619 4.063870 10.921913 4.142449 45 H 2.510572 4.205019 2.734147 9.157801 3.752655 46 H 5.600025 6.861740 3.004926 9.668165 6.583623 47 H 6.637767 7.884451 3.487331 10.582415 7.714386 48 H 6.081834 6.880413 4.192746 11.353918 6.944474 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347262 1.560902 0.000000 14 C 4.789366 2.564186 1.573185 0.000000 15 C 5.858943 3.936649 2.566863 1.540613 0.000000 16 C 5.450369 2.972922 2.529651 1.507691 2.492852 17 C 7.220799 4.778646 4.830746 3.932083 4.708279 18 C 6.652689 4.362951 4.280180 3.685124 4.376877 19 C 10.284869 8.919095 8.930396 8.938669 9.294437 20 C 7.337537 5.325651 5.285023 4.945251 5.505812 21 C 8.346503 6.378741 6.538745 6.165809 6.802693 22 C 9.205891 7.449922 7.601227 7.362784 7.916981 23 C 9.175183 7.630421 7.629811 7.559562 7.963942 24 C 8.262874 6.772713 6.586397 6.604503 6.893082 25 C 7.300152 5.577924 5.331507 5.240893 5.582461 26 C 3.241051 2.519112 1.528204 2.548409 3.021102 27 C 3.595462 3.579877 2.542331 3.645715 3.699867 28 C 4.246416 4.715331 3.818013 4.796911 4.710281 29 C 4.585227 5.072368 4.360217 5.148675 5.158217 30 C 4.306447 4.386890 3.855358 4.438996 4.693977 31 C 3.643495 3.108952 2.564276 3.132881 3.653948 32 H 3.135950 4.463431 5.196639 6.621788 7.587598 33 H 1.080769 2.873335 3.536393 4.856435 5.871271 34 H 4.268386 2.627151 1.934522 2.542978 3.137525 35 H 4.934809 2.773250 2.174994 1.092670 2.162322 36 H 8.144299 5.735786 5.889599 4.969864 5.710528 37 H 8.618465 6.545664 6.838133 6.337042 7.084523 38 H 10.055479 8.316692 8.566717 8.297002 8.898149 39 H 8.484726 7.220659 6.920335 7.075929 7.230507 40 H 6.729682 5.082229 4.605673 4.609584 4.805390 41 H 3.862675 3.821753 2.738222 3.893457 3.849400 42 H 5.410348 6.117260 5.443421 6.201419 6.127885 43 H 4.977468 5.063133 4.699990 5.107097 5.406260 44 H 2.766655 1.091130 2.192064 2.835511 4.255811 45 H 3.325293 1.090247 2.185453 2.754708 4.194358 46 H 5.999397 4.215923 2.773707 2.168128 1.091679 47 H 6.828009 4.737519 3.522134 2.180268 1.093277 48 H 5.832545 4.259774 2.828259 2.177590 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239344 1.373356 0.000000 19 C 7.758818 6.635269 5.716770 0.000000 20 C 3.605479 2.543494 1.472415 4.244470 0.000000 21 C 4.739987 3.041690 2.509730 3.728042 1.405666 22 C 5.996023 4.422628 3.783614 2.459265 2.430313 23 C 6.343033 5.227364 4.284055 1.432733 2.811741 24 C 5.549460 4.957927 3.771887 2.460846 2.429817 25 C 4.162850 3.774341 2.491677 3.730492 1.405259 26 C 3.876212 6.263660 5.776284 10.311053 6.779818 27 C 4.903558 7.279295 6.601141 10.574765 7.415973 28 C 6.160161 8.572622 7.957315 11.920225 8.801660 29 C 6.600747 9.015202 8.588246 12.954922 9.583145 30 C 5.880929 8.223001 7.978070 12.750097 9.107345 31 C 4.529793 6.853283 6.614050 11.494441 7.765754 32 H 6.754175 7.927487 7.009339 8.735103 7.060632 33 H 5.728107 7.641338 7.205266 11.208807 8.040138 34 H 2.512994 4.260445 3.235782 7.105570 3.817641 35 H 2.123485 4.279262 4.344739 9.821046 5.712849 36 H 3.505887 1.079785 2.212417 6.628436 2.942829 37 H 4.851023 2.753414 2.735395 4.592863 2.164137 38 H 6.886998 5.087437 4.658455 2.677261 3.413849 39 H 6.187898 5.896850 4.641168 2.680514 3.412981 40 H 3.776506 4.041756 2.689427 4.604384 2.152912 41 H 4.935835 7.197926 6.344247 9.831025 6.973426 42 H 7.666970 10.083763 9.667138 13.976309 10.656432 43 H 6.514790 8.766246 8.664324 13.629517 9.868500 44 H 3.383653 5.123740 4.980984 9.829654 6.085422 45 H 2.562627 3.913978 3.504148 8.066949 4.427438 46 H 2.773464 4.833480 4.219195 8.604431 5.112941 47 H 2.706076 4.527705 4.430321 9.472999 5.615133 48 H 3.444871 5.739257 5.430039 10.269073 6.550511 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418481 1.405495 0.000000 24 C 2.791987 2.428447 1.404406 0.000000 25 C 2.418042 2.793556 2.419384 1.388884 0.000000 26 C 8.056509 9.095781 9.049601 7.933983 6.724076 27 C 8.749907 9.656552 9.412109 8.185039 7.101199 28 C 10.136313 11.045046 10.780477 9.535055 8.474104 29 C 10.879578 11.888218 11.752378 10.563580 9.421213 30 C 10.338499 11.446453 11.473150 10.378571 9.147865 31 C 8.974749 10.105383 10.189691 9.143853 7.881743 32 H 7.855847 8.274707 7.956569 7.160873 6.681273 33 H 9.078591 10.023340 10.049177 9.118411 8.074750 34 H 5.150941 6.029241 5.858550 4.725148 3.546016 35 H 6.823443 8.092380 8.418707 7.550286 6.173380 36 H 2.939054 4.264739 5.292377 5.299038 4.298804 37 H 1.084972 2.135696 3.395998 3.876675 3.406119 38 H 2.150588 1.084555 2.158757 3.410030 3.878070 39 H 3.876541 3.410335 2.157938 1.084568 2.150666 40 H 3.398994 3.877042 3.402013 2.146151 1.083503 41 H 8.325453 9.117173 8.739828 7.459970 6.478269 42 H 11.958541 12.956545 12.793337 11.585463 10.464669 43 H 11.051231 12.211764 12.323823 11.277268 10.013891 44 H 7.057083 8.207292 8.512300 7.725341 6.493950 45 H 5.382503 6.473508 6.758785 6.023526 4.836013 46 H 6.474197 7.459717 7.337157 6.171882 4.941915 47 H 6.820108 7.975179 8.127765 7.152557 5.839671 48 H 7.862399 8.963486 8.961247 7.839262 6.556981 26 27 28 29 30 26 C 0.000000 27 C 1.397987 0.000000 28 C 2.413094 1.389583 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450530 2.795531 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398748 1.387514 32 H 5.608529 5.552691 6.370231 7.159466 7.203430 33 H 3.046370 3.482193 3.864004 3.894188 3.497809 34 H 3.210473 3.628375 5.017538 5.901057 5.656549 35 H 2.760791 4.045460 5.002281 5.054815 4.096380 36 H 7.316598 8.353881 9.641763 10.052955 9.215720 37 H 8.362530 9.194699 10.564895 11.193083 10.528426 38 H 10.075320 10.680423 12.069428 12.882043 12.394429 39 H 8.152887 8.219767 9.519558 10.642697 10.599254 40 H 5.901791 6.164592 7.518583 8.516859 8.335281 41 H 2.150439 1.081449 2.148979 3.409431 3.876813 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415506 3.878817 3.388967 2.170861 1.083973 44 H 2.735101 3.975671 4.905527 4.957433 4.026882 45 H 3.466035 4.490321 5.710149 6.129019 5.425072 46 H 3.341367 3.693118 4.797957 5.510403 5.281699 47 H 4.030033 4.760426 5.691298 6.022926 5.463816 48 H 2.684632 3.214303 3.975783 4.304637 3.919473 31 32 33 34 35 31 C 0.000000 32 H 6.478381 0.000000 33 H 3.043925 4.167445 0.000000 34 H 4.450265 4.861920 4.851611 0.000000 35 H 2.821435 7.141193 4.800985 3.538623 0.000000 36 H 7.849366 8.732187 8.573118 5.297230 5.226275 37 H 9.144928 8.350867 9.286388 5.692209 6.842740 38 H 11.039536 9.045698 10.877562 7.055859 8.965060 39 H 9.438948 7.172573 9.364492 4.994381 8.083617 40 H 7.124905 6.295479 7.463896 2.746129 5.624431 41 H 3.373395 5.179387 4.030175 3.191449 4.534361 42 H 3.394536 7.931546 4.656374 6.953837 6.063535 43 H 2.135925 8.004520 4.045261 6.574030 4.562387 44 H 2.793715 5.177809 2.739597 3.623347 2.602763 45 H 4.102851 4.600616 3.820594 2.524085 3.065575 46 H 4.280480 7.318511 6.165953 2.697492 3.063262 47 H 4.465693 8.553256 6.812681 3.957086 2.528864 48 H 3.114184 7.831481 5.680825 3.791708 2.480237 36 37 38 39 40 36 H 0.000000 37 H 2.317166 0.000000 38 H 4.726826 2.461834 0.000000 39 H 6.313638 4.961179 4.304435 0.000000 40 H 4.768509 4.301877 4.961566 2.477195 0.000000 41 H 8.273623 8.881301 10.163073 7.390640 5.495599 42 H 11.117499 12.276628 13.954782 11.624594 9.541470 43 H 9.708775 11.156265 13.127242 11.552153 9.245183 44 H 6.014370 7.080839 9.019198 8.232887 6.046889 45 H 4.819489 5.503747 7.300408 6.585451 4.514389 46 H 5.847187 6.912981 8.486579 6.394185 4.059018 47 H 5.423704 7.010812 8.907470 7.566483 5.176686 48 H 6.739593 8.146682 9.955334 8.099942 5.714556 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960191 2.535914 0.000000 44 H 4.464162 5.954500 4.501011 0.000000 45 H 4.570547 7.184637 6.069114 1.775149 0.000000 46 H 3.531486 6.473066 6.116034 4.770352 4.395224 47 H 4.927695 6.944886 6.045170 4.950738 4.850757 48 H 3.565351 5.207907 4.621230 4.449627 4.754604 46 47 48 46 H 0.000000 47 H 1.778620 0.000000 48 H 1.773163 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319824 0.0727025 0.0650477 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2304954064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1718562594 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000235 0.000122 -0.000088 Rot= 1.000000 -0.000003 -0.000003 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001028 -0.000000447 -0.000000631 2 9 -0.000000106 -0.000000291 -0.000000462 3 9 0.000000663 0.000000433 0.000000132 4 8 -0.000000141 -0.000000595 0.000001970 5 7 -0.000000299 0.000001454 -0.000002383 6 7 0.000000240 -0.000000334 0.000000811 7 7 0.000000654 0.000001444 -0.000000204 8 7 -0.000001058 0.000000544 -0.000001126 9 7 -0.000000164 0.000000346 0.000000440 10 6 -0.000000153 0.000000010 0.000001280 11 6 -0.000002223 -0.000000502 0.000001551 12 6 -0.000000786 0.000000389 0.000000996 13 6 -0.000000478 -0.000000738 0.000000877 14 6 0.000000160 -0.000000608 -0.000000508 15 6 -0.000000165 -0.000000653 -0.000000797 16 6 0.000001624 -0.000000277 -0.000000038 17 6 -0.000000302 -0.000000369 -0.000000208 18 6 0.000000593 -0.000000698 0.000000760 19 6 -0.000000460 0.000000578 -0.000000010 20 6 -0.000000084 0.000000113 -0.000000844 21 6 -0.000000918 0.000000055 -0.000000031 22 6 -0.000000015 -0.000000146 0.000000443 23 6 0.000000247 -0.000000032 0.000000190 24 6 0.000000363 0.000000099 0.000000230 25 6 0.000000123 0.000000126 -0.000000266 26 6 0.000000238 -0.000000196 -0.000000993 27 6 0.000000018 0.000000170 0.000000401 28 6 0.000000107 0.000000192 0.000000268 29 6 0.000000795 0.000000275 -0.000000260 30 6 0.000000086 -0.000000016 0.000000082 31 6 0.000000071 -0.000000094 0.000000141 32 1 -0.000000610 0.000000617 0.000000469 33 1 -0.000000173 -0.000000411 -0.000000028 34 1 0.000000049 0.000001037 -0.000001780 35 1 0.000000881 -0.000000186 0.000000070 36 1 -0.000000034 -0.000000574 -0.000000387 37 1 -0.000000320 -0.000000404 -0.000000318 38 1 -0.000000430 -0.000000064 -0.000000102 39 1 -0.000000206 0.000000566 0.000000400 40 1 0.000000107 0.000000094 0.000000475 41 1 0.000000211 0.000000371 0.000000180 42 1 0.000000399 -0.000000058 0.000000192 43 1 0.000000303 -0.000000403 -0.000000063 44 1 0.000000072 -0.000000261 0.000000120 45 1 -0.000000245 -0.000000207 -0.000000586 46 1 0.000000618 0.000000193 0.000000003 47 1 0.000001052 -0.000000162 -0.000000466 48 1 0.000000725 -0.000000377 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002383 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002052 RMS 0.000000302 Search for a local minimum. Step number 55 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 55 DE= -4.48D-09 DEPred=-4.81D-09 R= 9.30D-01 Trust test= 9.30D-01 RLast= 1.17D-03 DXMaxT set to 8.41D-02 ITU= 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00150 0.00198 0.00249 0.00298 0.00412 Eigenvalues --- 0.00547 0.00837 0.01004 0.01452 0.01563 Eigenvalues --- 0.01753 0.01888 0.01970 0.02028 0.02070 Eigenvalues --- 0.02084 0.02094 0.02109 0.02123 0.02148 Eigenvalues --- 0.02156 0.02164 0.02178 0.02183 0.02197 Eigenvalues --- 0.02220 0.02245 0.02252 0.02315 0.02423 Eigenvalues --- 0.02465 0.03049 0.03331 0.04418 0.04763 Eigenvalues --- 0.04903 0.04986 0.05340 0.05437 0.05540 Eigenvalues --- 0.05598 0.05757 0.06145 0.06954 0.07209 Eigenvalues --- 0.07556 0.07874 0.08601 0.09696 0.12288 Eigenvalues --- 0.12415 0.14412 0.15179 0.15525 0.15665 Eigenvalues --- 0.15882 0.15960 0.15985 0.16004 0.16006 Eigenvalues --- 0.16028 0.16094 0.16122 0.16471 0.17714 Eigenvalues --- 0.18384 0.19435 0.19864 0.20193 0.21745 Eigenvalues --- 0.22044 0.22563 0.22708 0.23450 0.23586 Eigenvalues --- 0.23767 0.24271 0.24675 0.24739 0.24913 Eigenvalues --- 0.25100 0.25332 0.25635 0.25931 0.26864 Eigenvalues --- 0.27418 0.27940 0.28335 0.29208 0.29804 Eigenvalues --- 0.32280 0.33293 0.33867 0.34215 0.34363 Eigenvalues --- 0.34475 0.34745 0.34989 0.35259 0.35300 Eigenvalues --- 0.35443 0.35527 0.35556 0.35710 0.35775 Eigenvalues --- 0.36192 0.36307 0.36444 0.36871 0.37626 Eigenvalues --- 0.37818 0.38922 0.39633 0.41746 0.43342 Eigenvalues --- 0.43517 0.44113 0.44845 0.45598 0.45957 Eigenvalues --- 0.46146 0.46307 0.47048 0.47386 0.48076 Eigenvalues --- 0.48734 0.49910 0.50529 0.51657 0.52980 Eigenvalues --- 0.54483 0.54895 0.54915 0.56660 0.60926 Eigenvalues --- 0.62717 0.70920 1.32379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 RFO step: Lambda=-8.08376351D-11. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.88119 0.17916 -0.06467 0.00433 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011899 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 3.31650 0.00000 -0.00000 0.00001 0.00001 3.31651 R2 3.26913 0.00000 -0.00001 0.00001 0.00000 3.26913 R3 2.58101 -0.00000 -0.00000 0.00000 0.00000 2.58101 R4 2.54678 0.00000 0.00000 -0.00000 0.00000 2.54678 R5 2.66329 -0.00000 -0.00000 0.00001 0.00000 2.66330 R6 1.84283 -0.00000 0.00001 -0.00001 -0.00000 1.84283 R7 2.57169 0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55924 -0.00000 0.00000 -0.00001 -0.00001 2.55923 R9 2.73527 0.00000 -0.00000 0.00001 0.00000 2.73528 R10 2.50378 0.00000 -0.00000 0.00000 0.00000 2.50378 R11 2.57882 0.00000 -0.00000 0.00000 0.00000 2.57882 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.46454 -0.00000 0.00000 -0.00001 -0.00000 2.46453 R14 2.61744 0.00000 0.00000 0.00000 0.00000 2.61745 R15 2.19855 0.00000 0.00000 -0.00000 0.00000 2.19855 R16 2.04304 -0.00000 0.00000 -0.00000 0.00000 2.04304 R17 2.04236 -0.00000 0.00000 -0.00000 0.00000 2.04236 R18 2.94968 0.00000 -0.00000 0.00000 0.00000 2.94968 R19 2.06194 -0.00000 -0.00000 -0.00000 -0.00000 2.06193 R20 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R21 2.97289 -0.00000 -0.00000 -0.00001 -0.00001 2.97288 R22 2.88789 0.00000 0.00000 0.00000 0.00000 2.88789 R23 2.91134 0.00000 0.00000 0.00000 0.00000 2.91134 R24 2.84912 -0.00000 0.00000 -0.00000 -0.00000 2.84912 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00001 -0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59527 0.00000 -0.00000 0.00000 0.00000 2.59527 R30 2.04050 -0.00000 -0.00000 0.00000 0.00000 2.04050 R31 2.78246 -0.00000 -0.00000 -0.00000 -0.00000 2.78246 R32 2.70747 -0.00000 -0.00001 0.00000 -0.00000 2.70747 R33 2.65632 0.00000 0.00000 0.00000 0.00000 2.65633 R34 2.65555 0.00000 -0.00000 0.00000 -0.00000 2.65555 R35 2.62256 0.00000 0.00000 -0.00000 -0.00000 2.62256 R36 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05030 R37 2.65600 0.00000 0.00000 -0.00000 -0.00000 2.65600 R38 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R39 2.65394 -0.00000 -0.00000 -0.00000 -0.00000 2.65394 R40 2.62461 0.00000 -0.00000 0.00000 -0.00000 2.62461 R41 2.04954 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R42 2.04752 -0.00000 -0.00000 -0.00000 -0.00000 2.04752 R43 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R44 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R45 2.62593 -0.00000 -0.00000 0.00000 0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63539 0.00000 -0.00000 0.00000 0.00000 2.63539 R49 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62202 -0.00000 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0.00001 0.00001 0.00002 3.10870 D81 -3.13227 -0.00000 -0.00001 -0.00000 -0.00001 -3.13228 D82 0.00291 -0.00000 -0.00000 -0.00000 -0.00001 0.00290 D83 0.00877 -0.00000 -0.00001 -0.00000 -0.00001 0.00877 D84 -3.13923 -0.00000 -0.00000 -0.00001 -0.00001 -3.13924 D85 0.00640 -0.00000 -0.00000 0.00000 -0.00000 0.00640 D86 3.13809 0.00000 0.00000 0.00000 0.00000 3.13810 D87 -3.11445 -0.00000 -0.00001 -0.00000 -0.00001 -3.11446 D88 0.01724 -0.00000 -0.00000 -0.00000 -0.00000 0.01724 D89 3.14122 -0.00000 -0.00000 0.00000 -0.00000 3.14122 D90 0.00244 -0.00000 -0.00000 -0.00000 -0.00000 0.00244 D91 0.00945 -0.00000 -0.00000 -0.00000 -0.00001 0.00945 D92 -3.12933 -0.00000 -0.00001 -0.00000 -0.00001 -3.12934 D93 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D94 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D95 -0.00555 0.00000 0.00000 -0.00000 0.00000 -0.00555 D96 3.13796 0.00000 0.00000 -0.00000 0.00000 3.13796 D97 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D98 -3.13527 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 3.13813 D117 -0.00036 0.00000 -0.00000 0.00000 0.00000 -0.00035 D118 3.14122 0.00000 -0.00000 0.00000 0.00000 3.14123 D119 -3.13996 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D120 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D121 3.13343 0.00000 0.00001 -0.00000 0.00000 3.13344 D122 0.00150 0.00000 0.00000 0.00000 0.00000 0.00150 D123 -0.00814 0.00000 0.00000 -0.00000 0.00000 -0.00814 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000758 0.000006 NO RMS Displacement 0.000119 0.000004 NO Predicted change in Energy=-1.773060D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012853 7.924322 6.660118 2 9 0 -2.047334 10.794601 2.836766 3 9 0 2.376530 9.523800 -0.064644 4 8 0 1.081033 8.394971 4.428860 5 7 0 1.118314 11.148929 5.103249 6 7 0 2.119190 10.854269 5.976987 7 7 0 2.779805 12.463120 4.512623 8 7 0 -0.512587 7.355234 6.483316 9 7 0 3.789008 4.320067 12.032125 10 6 0 3.084718 11.670551 5.580863 11 6 0 1.538770 12.101050 4.236776 12 6 0 -0.117553 10.395708 5.122929 13 6 0 -0.068500 9.165815 4.163046 14 6 0 -1.364882 8.293858 4.347390 15 6 0 -1.341930 7.065297 3.418085 16 6 0 -1.496082 7.845182 5.780780 17 6 0 -2.218995 7.247888 8.040315 18 6 0 -0.892246 7.016364 7.771536 19 6 0 2.999914 4.781414 11.312375 20 6 0 0.106386 6.451585 8.694447 21 6 0 -0.134408 6.377999 10.077380 22 6 0 0.807480 5.830357 10.936983 23 6 0 2.025062 5.347004 10.427791 24 6 0 2.280138 5.425361 9.048969 25 6 0 1.329669 5.971795 8.196316 26 6 0 0.045847 9.656470 2.720273 27 6 0 1.172526 9.349245 1.951786 28 6 0 1.280181 9.835473 0.654505 29 6 0 0.300889 10.632001 0.073382 30 6 0 -0.828020 10.946935 0.829201 31 6 0 -0.932503 10.457550 2.123334 32 1 0 4.041270 11.700778 6.083791 33 1 0 0.914555 12.485588 3.442706 34 1 0 0.968400 8.011533 5.318394 35 1 0 -2.228182 8.916161 4.099643 36 1 0 -2.765657 7.040869 8.948191 37 1 0 -1.058044 6.769427 10.490713 38 1 0 0.614137 5.780812 12.003015 39 1 0 3.220679 5.055854 8.655103 40 1 0 1.525167 6.026344 7.131994 41 1 0 1.961819 8.743101 2.375030 42 1 0 0.426965 10.992469 -0.940747 43 1 0 -1.626490 11.563878 0.433187 44 1 0 -0.946129 11.052326 4.852971 45 1 0 -0.255025 10.056652 6.149954 46 1 0 -0.445010 6.473734 3.611349 47 1 0 -2.223122 6.440160 3.585285 48 1 0 -1.332262 7.379108 2.371517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877371 0.000000 3 F 8.765056 5.440927 0.000000 4 O 4.686142 4.252019 4.810836 0.000000 5 N 5.467035 3.909452 5.561589 2.835574 0.000000 6 N 5.948876 5.217707 6.191743 3.085874 1.360880 7 N 7.665984 5.375288 5.454687 4.409386 2.199202 8 N 2.570302 5.242329 7.478332 2.800261 4.353912 9 N 9.386929 12.670323 13.244083 9.041438 10.088374 10 C 7.237361 5.885177 6.081268 4.008902 2.089724 11 C 6.635881 4.065338 5.083923 3.739177 1.354286 12 C 4.105296 3.018230 5.821648 2.433370 1.447445 13 C 4.055353 2.885783 4.896906 1.409356 2.495046 14 C 2.863752 3.000240 5.914132 2.449360 3.858630 15 C 3.747091 3.839692 5.656906 2.942864 5.056544 16 C 1.755020 4.203589 7.209983 2.961668 4.267184 17 C 1.729948 6.299648 9.591088 5.024797 5.914567 18 C 2.560589 6.321491 8.853126 4.119207 5.314151 19 C 8.226465 11.552881 12.341612 8.007663 9.090594 20 C 4.004636 7.603468 9.555822 4.787683 5.998812 21 C 4.728027 8.694374 10.911531 6.119742 7.005217 22 C 6.105015 9.920040 11.710647 7.000553 7.900398 23 C 6.798420 10.192368 11.298687 6.794737 7.926870 24 C 6.321959 9.281552 9.993219 5.621551 7.048246 25 C 5.002975 7.961682 9.052962 4.486348 6.034439 26 C 5.279997 2.385438 3.633930 2.362682 3.009352 27 C 6.458808 3.638645 2.355012 2.656108 3.629535 28 C 7.625616 4.093231 1.347700 4.044807 4.641411 29 C 7.854776 3.629997 2.356999 4.958137 5.122008 30 C 6.921653 2.353774 3.618482 4.807760 4.700693 31 C 5.597098 1.365809 4.075394 3.691073 3.682900 32 H 8.022121 6.959556 6.731556 4.736049 3.132039 33 H 6.825058 3.464012 4.817786 4.211100 2.141396 34 H 4.202167 4.795685 5.766010 0.975182 3.148336 35 H 2.855781 2.270705 6.238100 3.366145 4.146265 36 H 2.465132 7.208051 10.669500 6.087279 6.837029 37 H 4.452923 8.704230 11.436714 6.630543 7.276080 38 H 6.804134 10.781541 12.757130 8.026184 8.756577 39 H 7.145978 9.723077 9.834079 5.795594 7.359428 40 H 4.941520 7.344932 8.046652 3.621406 5.524692 41 H 6.616626 4.527158 2.594896 2.261680 3.733991 42 H 8.889264 4.520056 2.593327 6.000623 6.085419 43 H 7.344592 2.558533 4.520389 5.773912 5.432827 44 H 4.161915 2.311743 6.128571 3.369094 2.081801 45 H 3.523168 3.838509 6.769804 2.740146 2.043214 46 H 4.241818 4.673041 5.547694 2.586171 5.150456 47 H 3.504428 4.421803 6.632316 3.930693 5.970086 48 H 4.638291 3.520423 4.928461 3.329960 5.261107 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407478 6.388582 0.000000 9 N 9.063596 11.129722 7.648872 0.000000 10 C 1.324943 1.364652 5.690078 9.805326 0.000000 11 C 2.218036 1.321875 5.637178 11.241651 2.093288 12 C 2.437768 3.611281 3.354278 9.995580 3.476991 13 C 3.305639 4.371187 2.976418 10.014192 4.269273 14 C 4.620612 5.881198 2.483868 10.070191 5.720355 15 C 5.734426 6.879187 3.188654 10.395408 6.743974 16 C 4.707791 6.420030 1.304174 8.912796 5.971360 17 C 6.006925 8.039356 2.312488 7.784778 7.330635 18 C 5.197948 7.332914 1.385094 6.880172 6.502057 19 C 8.131519 10.261271 6.502463 1.163422 8.962010 20 C 5.551540 7.795728 2.467552 5.407880 6.767752 21 C 6.475254 8.745733 3.743702 4.842448 7.654576 22 C 7.180657 9.442247 4.889068 3.517076 8.245102 23 C 7.081559 9.284285 5.102110 2.596150 8.037588 24 C 6.239873 8.387977 4.255149 3.521020 7.188707 25 C 5.421007 7.603275 2.870919 4.846647 6.511268 26 C 4.042235 4.308635 4.446125 11.366576 4.634030 27 C 4.400399 4.340213 5.229766 11.565113 4.713294 28 C 5.483676 4.902905 6.583360 12.890467 5.558136 29 C 6.181276 5.404154 7.244736 13.964921 6.257846 30 C 5.932482 5.374274 6.705880 13.810787 6.197696 31 C 4.931619 4.848943 5.367508 12.575592 5.437274 32 H 2.102944 2.154304 6.307217 9.482680 1.081130 33 H 3.245755 2.150438 6.132093 12.194930 3.153666 34 H 3.136752 4.873099 1.995267 8.164370 4.235104 35 H 5.116672 6.150724 3.325907 10.966081 6.165029 36 H 6.872539 8.934608 3.354215 7.738026 8.185336 37 H 6.866911 9.104108 4.086555 5.645283 8.080230 38 H 8.019860 10.268852 5.849392 3.494914 9.057418 39 H 6.481296 8.498359 4.892963 3.502664 7.295455 40 H 4.999577 7.061679 2.517771 5.661063 6.057663 41 H 4.178025 4.367717 4.992681 10.777816 4.484220 42 H 7.123045 6.118653 8.320393 14.970627 7.074944 43 H 6.728104 6.071727 7.453692 14.708357 6.978927 44 H 3.270905 3.998594 4.063800 10.921771 4.142433 45 H 2.510579 4.205013 2.734068 9.157649 3.752655 46 H 5.600040 6.861813 3.004963 9.668229 6.583682 47 H 6.637792 7.884497 3.487388 10.582515 7.714434 48 H 6.081833 6.880452 4.192771 11.353964 6.944502 11 12 13 14 15 11 C 0.000000 12 C 2.537098 0.000000 13 C 3.347291 1.560903 0.000000 14 C 4.789378 2.564189 1.573181 0.000000 15 C 5.858967 3.936652 2.566859 1.540615 0.000000 16 C 5.450384 2.972926 2.529648 1.507690 2.492852 17 C 7.220864 4.778699 4.830764 3.932081 4.708248 18 C 6.652698 4.362938 4.280175 3.685126 4.376888 19 C 10.284751 8.918976 8.930344 8.938664 9.294490 20 C 7.337507 5.325598 5.285000 4.945251 5.505839 21 C 8.346585 6.378781 6.538777 6.165823 6.802698 22 C 9.205930 7.449922 7.601240 7.362794 7.916999 23 C 9.175090 7.630319 7.629767 7.559560 7.963991 24 C 8.262665 6.772522 6.586299 6.604490 6.893158 25 C 7.299962 5.577738 5.331407 5.240879 5.582534 26 C 3.241076 2.519113 1.528206 2.548407 3.021100 27 C 3.595517 3.579880 2.542334 3.645710 3.699857 28 C 4.246455 4.715330 3.818015 4.796908 4.710277 29 C 4.585227 5.072362 4.360218 5.148675 5.158224 30 C 4.306420 4.386881 3.855358 4.438997 4.693990 31 C 3.643477 3.108945 2.564275 3.132881 3.653956 32 H 3.135950 4.463437 5.196683 6.621833 7.587656 33 H 1.080769 2.873325 3.536408 4.856427 5.871276 34 H 4.268415 2.627126 1.934517 2.542983 3.137541 35 H 4.934800 2.773252 2.174988 1.092670 2.162328 36 H 8.144381 5.735854 5.889623 4.969862 5.710488 37 H 8.618664 6.545803 6.838219 6.337071 7.084505 38 H 10.055586 8.316743 8.566758 8.297018 8.898153 39 H 8.484410 7.220394 6.920192 7.075905 7.230604 40 H 6.729378 5.081950 4.605508 4.609558 4.805496 41 H 3.862757 3.821760 2.738227 3.893451 3.849383 42 H 5.410342 6.117253 5.443423 6.201420 6.127894 43 H 4.977420 5.063121 4.699988 5.107098 5.406276 44 H 2.766630 1.091129 2.192066 2.835510 4.255815 45 H 3.325284 1.090247 2.185449 2.754717 4.194363 46 H 5.999435 4.215920 2.773703 2.168126 1.091679 47 H 6.828027 4.737524 3.522130 2.180270 1.093276 48 H 5.832560 4.259773 2.828249 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446398 0.000000 18 C 2.239346 1.373357 0.000000 19 C 7.758814 6.635275 5.716769 0.000000 20 C 3.605479 2.543498 1.472415 4.244469 0.000000 21 C 4.739996 3.041684 2.509730 3.728038 1.405667 22 C 5.996028 4.422627 3.783614 2.459262 2.430314 23 C 6.343033 5.227372 4.284056 1.432731 2.811742 24 C 5.549453 4.957941 3.771888 2.460844 2.429818 25 C 4.162843 3.774356 2.491679 3.730489 1.405259 26 C 3.876211 6.263675 5.776282 10.311009 6.779802 27 C 4.903557 7.279306 6.601144 10.574736 7.415967 28 C 6.160161 8.572631 7.957320 11.920200 8.801656 29 C 6.600746 9.015212 8.588246 12.954886 9.583135 30 C 5.880928 8.223012 7.978066 12.750046 9.107326 31 C 4.529790 6.853295 6.614043 11.494386 7.765731 32 H 6.754236 7.927618 7.009408 8.734994 7.060656 33 H 5.728099 7.641376 7.205255 11.208689 8.040094 34 H 2.512995 4.260457 3.235779 7.105528 3.817622 35 H 2.123484 4.279266 4.344738 9.821029 5.712842 36 H 3.505886 1.079785 2.212417 6.628447 2.942834 37 H 4.851041 2.753395 2.735396 4.592858 2.164138 38 H 6.887007 5.087429 4.658454 2.677258 3.413849 39 H 6.187885 5.896866 4.641168 2.680513 3.412980 40 H 3.776493 4.041778 2.689431 4.604380 2.152912 41 H 4.935835 7.197938 6.344256 9.831008 6.973428 42 H 7.666971 10.083772 9.667140 13.976274 10.656423 43 H 6.514787 8.766255 8.664315 13.629459 9.868476 44 H 3.383644 5.123777 4.980955 9.829521 6.085355 45 H 2.562637 3.914051 3.504130 8.066805 4.427366 46 H 2.773455 4.833433 4.219197 8.604490 5.112965 47 H 2.706081 4.527664 4.430343 9.473092 5.615183 48 H 3.444871 5.739232 5.430046 10.269114 6.550531 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418481 1.405495 0.000000 24 C 2.791985 2.428444 1.404405 0.000000 25 C 2.418041 2.793554 2.419383 1.388884 0.000000 26 C 8.056543 9.095799 9.049565 7.933898 6.723993 27 C 8.749952 9.656584 9.412088 8.184966 7.101128 28 C 10.136358 11.045078 10.780459 9.534989 8.474041 29 C 10.879613 11.888240 11.752350 10.563507 9.421145 30 C 10.338525 11.446463 11.473109 10.378488 9.147788 31 C 8.974773 10.105389 10.189646 9.143764 7.881658 32 H 7.856017 8.274825 7.956498 7.160637 6.681077 33 H 9.078648 10.023361 10.049080 9.118212 8.074566 34 H 5.150977 6.029260 5.858514 4.725053 3.545910 35 H 6.823452 8.092382 8.418695 7.550262 6.173356 36 H 2.939036 4.264732 5.292389 5.299063 4.298828 37 H 1.084972 2.135694 3.395996 3.876673 3.406119 38 H 2.150586 1.084554 2.158756 3.410028 3.878068 39 H 3.876538 3.410332 2.157937 1.084567 2.150664 40 H 3.398992 3.877039 3.402010 2.146149 1.083502 41 H 8.325507 9.117215 8.739818 7.459905 6.478203 42 H 11.958578 12.956568 12.793311 11.585394 10.464605 43 H 11.051249 12.211765 12.323776 11.277181 10.013812 44 H 7.057101 8.207272 8.512185 7.725149 6.493766 45 H 5.382537 6.473495 6.758658 6.023304 4.835794 46 H 6.474194 7.459731 7.337210 6.171971 4.941999 47 H 6.820110 7.975204 8.127850 7.152693 5.839803 48 H 7.862404 8.963501 8.961285 7.839320 6.557034 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389584 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450530 2.795532 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727711 2.398748 1.387514 32 H 5.608552 5.552735 6.370253 7.159452 7.203401 33 H 3.046386 3.482246 3.864047 3.894190 3.497775 34 H 3.210476 3.628387 5.017551 5.901066 5.656551 35 H 2.760784 4.045451 5.002272 5.054808 4.096375 36 H 7.316617 8.353895 9.641776 10.052968 9.215736 37 H 8.362616 9.194791 10.564985 11.193166 10.528500 38 H 10.075365 10.680483 12.069489 12.882092 12.394465 39 H 8.152757 8.219647 9.519446 10.642581 10.599130 40 H 5.901652 6.164461 7.518467 8.516745 8.335161 41 H 2.150439 1.081449 2.148980 3.409431 3.876813 42 H 3.915764 3.409221 2.147427 1.083646 2.170202 43 H 3.415505 3.878818 3.388967 2.170862 1.083973 44 H 2.735110 3.975683 4.905538 4.957438 4.026883 45 H 3.466033 4.490317 5.710144 6.129013 5.425067 46 H 3.341372 3.693120 4.797968 5.510423 5.281721 47 H 4.030027 4.760412 5.691287 6.022925 5.463820 48 H 2.684622 3.214278 3.975766 4.304640 3.919489 31 32 33 34 35 31 C 0.000000 32 H 6.478368 0.000000 33 H 3.043896 4.167445 0.000000 34 H 4.450263 4.861985 4.851626 0.000000 35 H 2.821429 7.141216 4.800955 3.538622 0.000000 36 H 7.849385 8.732341 8.573172 5.297244 5.226281 37 H 9.145001 8.351179 9.286552 5.692292 6.842767 38 H 11.039568 9.045908 10.877645 7.055903 8.965070 39 H 9.438817 7.172171 9.364200 4.994239 8.083581 40 H 7.124775 6.295134 7.463613 2.745926 5.624396 41 H 3.373395 5.179467 4.030249 3.191467 4.534353 42 H 3.394537 7.931521 4.656373 6.953846 6.063530 43 H 2.135924 8.004471 4.045202 6.574029 4.562383 44 H 2.793718 5.177794 2.739567 3.623322 2.602761 45 H 4.102849 4.600617 3.820581 2.524039 3.065590 46 H 4.280494 7.318583 6.165974 2.697509 3.063264 47 H 4.465694 8.553318 6.812675 3.957107 2.528868 48 H 3.114195 7.831517 5.680825 3.791714 2.480247 36 37 38 39 40 36 H 0.000000 37 H 2.317110 0.000000 38 H 4.726806 2.461830 0.000000 39 H 6.313668 4.961176 4.304432 0.000000 40 H 4.768543 4.301877 4.961563 2.477191 0.000000 41 H 8.273637 8.881400 10.163143 7.390523 5.495465 42 H 11.117512 12.276710 13.954833 11.624481 9.541362 43 H 9.708790 11.156331 13.127268 11.552027 9.245065 44 H 6.014424 7.080952 9.019225 8.232629 6.046631 45 H 4.819579 5.503896 7.300450 6.585155 4.514075 46 H 5.847130 6.912951 8.486577 6.394303 4.059150 47 H 5.423649 7.010761 8.907467 7.566660 5.176878 48 H 6.739560 8.146672 9.955339 8.100015 5.714632 41 42 43 44 45 41 H 0.000000 42 H 4.290665 0.000000 43 H 4.960192 2.535918 0.000000 44 H 4.464177 5.954505 4.501007 0.000000 45 H 4.570544 7.184630 6.069108 1.775150 0.000000 46 H 3.531478 6.473089 6.116058 4.770351 4.395214 47 H 4.927676 6.944886 6.045178 4.950739 4.850768 48 H 3.565314 5.207912 4.621254 4.449635 4.754606 46 47 48 46 H 0.000000 47 H 1.778620 0.000000 48 H 1.773162 1.774398 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319804 0.0727033 0.0650476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2307259638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1720868060 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000019 -0.000052 0.000063 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. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000474 -0.000000432 -0.000000791 2 9 0.000000087 -0.000000108 -0.000000727 3 9 0.000000682 0.000000420 0.000000264 4 8 0.000000515 0.000001751 -0.000001819 5 7 -0.000002524 0.000001019 -0.000000639 6 7 0.000000179 0.000000574 0.000001111 7 7 -0.000000651 -0.000000066 -0.000000175 8 7 -0.000001517 -0.000000884 0.000000869 9 7 -0.000000705 0.000000623 -0.000000038 10 6 0.000000187 0.000000042 0.000000603 11 6 0.000000022 0.000000501 0.000000216 12 6 0.000000558 -0.000001682 -0.000000355 13 6 0.000001050 0.000000071 0.000000569 14 6 -0.000000082 -0.000000214 -0.000000801 15 6 0.000000292 0.000000469 0.000000032 16 6 -0.000000059 -0.000000626 -0.000000363 17 6 -0.000000315 -0.000001079 0.000000242 18 6 0.000000758 0.000000163 -0.000000731 19 6 0.000001125 -0.000000280 0.000001254 20 6 -0.000000389 -0.000000018 0.000000107 21 6 -0.000000751 -0.000000019 -0.000000113 22 6 -0.000000765 0.000000136 0.000000273 23 6 -0.000000306 0.000000177 0.000000365 24 6 0.000000202 0.000000222 -0.000000610 25 6 -0.000000149 0.000000299 -0.000000217 26 6 0.000000222 -0.000000791 0.000000700 27 6 0.000000241 0.000000429 -0.000000038 28 6 0.000000259 0.000000088 0.000000677 29 6 0.000000545 0.000000158 -0.000000109 30 6 0.000000150 -0.000000304 0.000000037 31 6 0.000000030 0.000000048 -0.000000061 32 1 -0.000000638 0.000000543 0.000000521 33 1 -0.000000242 0.000000292 0.000000501 34 1 -0.000000290 0.000000018 0.000000225 35 1 0.000000303 -0.000000706 -0.000000203 36 1 -0.000000139 -0.000000432 -0.000000540 37 1 -0.000000247 -0.000000235 -0.000000153 38 1 -0.000000397 0.000000010 0.000000131 39 1 0.000000239 0.000000296 0.000000227 40 1 0.000000312 0.000000105 0.000000074 41 1 0.000000296 0.000000249 0.000000414 42 1 0.000000183 0.000000082 0.000000176 43 1 0.000000288 -0.000000261 -0.000000267 44 1 -0.000000377 -0.000000104 0.000000076 45 1 -0.000000216 0.000000419 -0.000000244 46 1 0.000000559 -0.000000085 -0.000000142 47 1 0.000000524 -0.000000579 -0.000000362 48 1 0.000000479 -0.000000301 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002524 RMS 0.000000567 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 0.000000384 Search for a local minimum. Step number 56 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 55 56 DE= 1.88D-10 DEPred=-1.77D-10 R=-1.06D+00 Trust test=-1.06D+00 RLast= 3.87D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00198 0.00241 0.00259 0.00304 0.00408 Eigenvalues --- 0.00753 0.00874 0.00995 0.01519 0.01562 Eigenvalues --- 0.01751 0.01904 0.01950 0.02036 0.02077 Eigenvalues --- 0.02085 0.02101 0.02111 0.02127 0.02147 Eigenvalues --- 0.02158 0.02164 0.02182 0.02192 0.02210 Eigenvalues --- 0.02223 0.02246 0.02264 0.02312 0.02387 Eigenvalues --- 0.02457 0.03033 0.03443 0.04490 0.04727 Eigenvalues --- 0.04887 0.05083 0.05320 0.05535 0.05575 Eigenvalues --- 0.05624 0.05771 0.06197 0.06989 0.07184 Eigenvalues --- 0.07673 0.07867 0.08825 0.09720 0.12472 Eigenvalues --- 0.13135 0.15077 0.15414 0.15657 0.15790 Eigenvalues --- 0.15891 0.15957 0.15991 0.15999 0.16021 Eigenvalues --- 0.16080 0.16103 0.16138 0.16784 0.18422 Eigenvalues --- 0.18483 0.19429 0.19987 0.20693 0.21916 Eigenvalues --- 0.22039 0.22650 0.22868 0.23411 0.23600 Eigenvalues --- 0.23798 0.24203 0.24664 0.24774 0.25012 Eigenvalues --- 0.25120 0.25310 0.25746 0.25953 0.26855 Eigenvalues --- 0.27567 0.28242 0.28400 0.29898 0.30183 Eigenvalues --- 0.32312 0.33610 0.33907 0.34211 0.34409 Eigenvalues --- 0.34578 0.34698 0.35038 0.35299 0.35406 Eigenvalues --- 0.35465 0.35550 0.35671 0.35737 0.35906 Eigenvalues --- 0.36210 0.36324 0.36536 0.37457 0.37783 Eigenvalues --- 0.38232 0.38942 0.39582 0.41649 0.43114 Eigenvalues --- 0.43557 0.44198 0.44939 0.45568 0.45919 Eigenvalues --- 0.46220 0.46505 0.46958 0.47455 0.48017 Eigenvalues --- 0.48757 0.49942 0.50856 0.51648 0.52998 Eigenvalues --- 0.54412 0.54825 0.54974 0.56636 0.60205 Eigenvalues --- 0.62634 0.71153 1.32683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.30672394D-10. DIIS inversion failure, remove point 8. 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 8 DidBck=T Rises=F RFO-DIIS coefs: 0.47686 0.51902 0.00412 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 -0.00000 -0.00000 0.00000 -0.00000 3.31651 R2 3.26913 0.00000 -0.00000 0.00000 0.00000 3.26913 R3 2.58101 -0.00000 -0.00000 -0.00000 -0.00000 2.58100 R4 2.54678 0.00000 -0.00000 0.00000 0.00000 2.54679 R5 2.66330 -0.00000 -0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00000 0.00000 -0.00000 0.00000 1.84283 R7 2.57169 0.00000 0.00000 0.00000 0.00001 2.57170 R8 2.55923 0.00000 0.00000 -0.00000 0.00000 2.55923 R9 2.73528 -0.00000 -0.00000 0.00000 -0.00000 2.73527 R10 2.50378 -0.00000 -0.00000 -0.00000 -0.00000 2.50378 R11 2.57882 0.00000 -0.00000 0.00000 0.00000 2.57882 R12 2.49798 -0.00000 -0.00000 0.00000 -0.00000 2.49798 R13 2.46453 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13527 -0.00000 -0.00000 -0.00000 -0.00000 -3.13527 D99 3.13953 -0.00000 -0.00000 -0.00000 -0.00000 3.13953 D100 0.00440 -0.00000 -0.00000 -0.00000 -0.00000 0.00440 D101 -3.10852 -0.00000 -0.00000 -0.00000 -0.00000 -3.10853 D102 0.02069 -0.00000 -0.00000 0.00000 -0.00000 0.02069 D103 -0.00112 -0.00000 -0.00000 -0.00000 -0.00000 -0.00112 D104 3.12810 -0.00000 -0.00000 -0.00000 -0.00000 3.12810 D105 -0.02575 0.00000 0.00000 -0.00000 0.00000 -0.02575 D106 3.10602 0.00000 0.00000 0.00000 0.00001 3.10602 D107 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13252 D108 -0.00075 0.00000 0.00000 0.00000 0.00001 -0.00074 D109 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D110 0.00229 -0.00000 -0.00000 -0.00000 -0.00000 0.00229 D111 0.01289 -0.00000 -0.00000 -0.00000 -0.00000 0.01289 D112 -3.12686 -0.00000 -0.00000 -0.00000 -0.00000 -3.12686 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D115 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D116 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D117 -0.00035 0.00000 -0.00000 0.00000 0.00000 -0.00035 D118 3.14123 -0.00000 -0.00000 0.00000 -0.00000 3.14122 D119 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D120 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D121 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13344 D122 0.00150 -0.00000 -0.00000 -0.00000 -0.00000 0.00150 D123 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D124 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.660971D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012832 7.924352 6.660130 2 9 0 -2.047353 10.794579 2.836740 3 9 0 2.376563 9.523827 -0.064613 4 8 0 1.081053 8.395024 4.428878 5 7 0 1.118269 11.148983 5.103255 6 7 0 2.119147 10.854333 5.976999 7 7 0 2.779777 12.463137 4.512589 8 7 0 -0.512578 7.355215 6.483315 9 7 0 3.788982 4.319982 12.032118 10 6 0 3.084683 11.670593 5.580851 11 6 0 1.538737 12.101075 4.236756 12 6 0 -0.117582 10.395735 5.122931 13 6 0 -0.068497 9.165839 4.163056 14 6 0 -1.364865 8.293857 4.347393 15 6 0 -1.341887 7.065297 3.418090 16 6 0 -1.496068 7.845180 5.780783 17 6 0 -2.218978 7.247907 8.040326 18 6 0 -0.892234 7.016361 7.771539 19 6 0 2.999896 4.781346 11.312370 20 6 0 0.106392 6.451570 8.694449 21 6 0 -0.134368 6.378063 10.077392 22 6 0 0.807512 5.830405 10.936994 23 6 0 2.025052 5.346956 10.427788 24 6 0 2.280093 5.425236 9.048954 25 6 0 1.329632 5.971689 8.196304 26 6 0 0.045850 9.656484 2.720280 27 6 0 1.172542 9.349273 1.951807 28 6 0 1.280200 9.835485 0.654521 29 6 0 0.300895 10.631984 0.073378 30 6 0 -0.828027 10.946904 0.829183 31 6 0 -0.932510 10.457538 2.123323 32 1 0 4.041236 11.700823 6.083776 33 1 0 0.914524 12.485605 3.442680 34 1 0 0.968415 8.011567 5.318402 35 1 0 -2.228174 8.916145 4.099642 36 1 0 -2.765637 7.040900 8.948207 37 1 0 -1.057968 6.769570 10.490733 38 1 0 0.614199 5.780923 12.003034 39 1 0 3.220602 5.055654 8.655078 40 1 0 1.525104 6.026180 7.131974 41 1 0 1.961844 8.743150 2.375067 42 1 0 0.426969 10.992439 -0.940755 43 1 0 -1.626505 11.563825 0.433153 44 1 0 -0.946171 11.052335 4.852965 45 1 0 -0.255052 10.056686 6.149958 46 1 0 -0.444949 6.473759 3.611347 47 1 0 -2.223059 6.440134 3.585299 48 1 0 -1.332238 7.379105 2.371521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877363 0.000000 3 F 8.765048 5.440927 0.000000 4 O 4.686140 4.252021 4.810821 0.000000 5 N 5.467002 3.909457 5.561590 2.835570 0.000000 6 N 5.948837 5.217712 6.191734 3.085858 1.360883 7 N 7.665952 5.375290 5.454622 4.409333 2.199203 8 N 2.570301 5.242353 7.478327 2.800282 4.353953 9 N 9.386927 12.670367 13.244087 9.041467 10.088464 10 C 7.237324 5.885180 6.081224 4.008856 2.089727 11 C 6.635853 4.065344 5.083889 3.739145 1.354287 12 C 4.105264 3.018238 5.821648 2.433368 1.447445 13 C 4.055340 2.885789 4.896902 1.409354 2.495045 14 C 2.863753 3.000246 5.914128 2.449365 3.858630 15 C 3.747113 3.839686 5.656895 2.942873 5.056544 16 C 1.755019 4.203601 7.209978 2.961676 4.267191 17 C 1.729949 6.299654 9.591081 5.024802 5.914558 18 C 2.560588 6.321509 8.853118 4.119218 5.314172 19 C 8.226465 11.552922 12.341613 8.007690 9.090679 20 C 4.004634 7.603492 9.555815 4.787700 5.998855 21 C 4.728027 8.694375 10.911501 6.119730 7.005199 22 C 6.105015 9.920050 11.710621 7.000548 7.900403 23 C 6.798418 10.192404 11.298685 6.794761 7.926943 24 C 6.321955 9.281608 9.993241 5.621605 7.048380 25 C 5.002971 7.961735 9.052983 4.486407 6.034567 26 C 5.279985 2.385439 3.633930 2.362675 3.009353 27 C 6.458798 3.638645 2.355012 2.656095 3.629535 28 C 7.625608 4.093231 1.347701 4.044794 4.641414 29 C 7.854767 3.629997 2.357000 4.958126 5.122016 30 C 6.921644 2.353772 3.618482 4.807752 4.700702 31 C 5.597088 1.365809 4.075395 3.691068 3.682905 32 H 8.022082 6.959558 6.731503 4.735998 3.132042 33 H 6.825038 3.464022 4.817758 4.211077 2.141396 34 H 4.202162 4.795692 5.765992 0.975183 3.148353 35 H 2.855774 2.270711 6.238100 3.366146 4.146261 36 H 2.465134 7.208056 10.669492 6.087283 6.837012 37 H 4.452923 8.704205 11.436662 6.630505 7.276000 38 H 6.804135 10.781537 12.757090 8.026165 8.756547 39 H 7.145974 9.723151 9.834123 5.795674 7.359613 40 H 4.941514 7.345006 8.046700 3.621510 5.524883 41 H 6.616615 4.527158 2.594896 2.261664 3.733987 42 H 8.889255 4.520054 2.593330 6.000612 6.085430 43 H 7.344584 2.558531 4.520389 5.773905 5.432838 44 H 4.161876 2.311753 6.128577 3.369092 2.081802 45 H 3.523134 3.838521 6.769802 2.740148 2.043211 46 H 4.241853 4.673029 5.547659 2.586174 5.150452 47 H 3.504459 4.421810 6.632311 3.930697 5.970086 48 H 4.638303 3.520409 4.928467 3.329982 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407512 6.388602 0.000000 9 N 9.063695 11.129815 7.648874 0.000000 10 C 1.324943 1.364653 5.690098 9.805426 0.000000 11 C 2.218036 1.321875 5.637208 11.241739 2.093288 12 C 2.437765 3.611281 3.354315 9.995644 3.476989 13 C 3.305629 4.371157 2.976436 10.014221 4.269248 14 C 4.620605 5.881177 2.483869 10.070194 5.720336 15 C 5.734419 6.879151 3.188638 10.395386 6.743946 16 C 4.707790 6.420023 1.304174 8.912798 5.971351 17 C 6.006909 8.039347 2.312487 7.784776 7.330620 18 C 5.197963 7.332925 1.385092 6.880173 6.502066 19 C 8.131610 10.261354 6.502465 1.163422 8.962099 20 C 5.551580 7.795760 2.467551 5.407881 6.767785 21 C 6.475226 8.745707 3.743695 4.842451 7.654544 22 C 7.180655 9.442242 4.889063 3.517078 8.245094 23 C 7.081637 9.284354 5.102111 2.596151 8.037661 24 C 6.240025 8.388107 4.255154 3.521022 7.188851 25 C 5.421150 7.603392 2.870926 4.846649 6.511398 26 C 4.042230 4.308600 4.446135 11.366602 4.634006 27 C 4.400390 4.340157 5.229768 11.565129 4.713254 28 C 5.483671 4.902854 6.583361 12.890480 5.558102 29 C 6.181280 5.404126 7.244740 13.964942 6.257830 30 C 5.932488 5.374262 6.705890 13.810816 6.197691 31 C 4.931620 4.848928 5.367521 12.575624 5.437265 32 H 2.102944 2.154305 6.307231 9.482786 1.081130 33 H 3.245756 2.150437 6.132127 12.195014 3.153666 34 H 3.136759 4.873074 1.995284 8.164397 4.235085 35 H 5.116663 6.150711 3.325909 10.966087 6.165015 36 H 6.872516 8.934594 3.354215 7.738019 8.185316 37 H 6.866814 9.104020 4.086542 5.645288 8.080131 38 H 8.019817 10.268811 5.849386 3.494917 9.057369 39 H 6.481512 8.498550 4.892972 3.502666 7.295667 40 H 4.999792 7.061855 2.517786 5.661066 6.057860 41 H 4.178008 4.367645 4.992678 10.777824 4.484165 42 H 7.123051 6.118630 8.320395 14.970647 7.074933 43 H 6.728114 6.071728 7.453703 14.708391 6.978932 44 H 3.270906 3.998613 4.063833 10.921835 4.142444 45 H 2.510573 4.205017 2.734116 9.157718 3.752654 46 H 5.600029 6.861759 3.004953 9.668211 6.583641 47 H 6.637781 7.884466 3.487352 10.582459 7.714406 48 H 6.081837 6.880423 4.192763 11.353954 6.944484 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347274 1.560902 0.000000 14 C 4.789369 2.564189 1.573183 0.000000 15 C 5.858948 3.936652 2.566861 1.540614 0.000000 16 C 5.450386 2.972932 2.529653 1.507691 2.492851 17 C 7.220859 4.778691 4.830762 3.932083 4.708259 18 C 6.652716 4.362956 4.280181 3.685125 4.376883 19 C 10.284831 8.919036 8.930370 8.938668 9.294470 20 C 7.337544 5.325631 5.285013 4.945251 5.505827 21 C 8.346567 6.378766 6.538762 6.165815 6.802697 22 C 9.205932 7.449925 7.601234 7.362789 7.916994 23 C 9.175157 7.630371 7.629789 7.559561 7.963971 24 C 8.262790 6.772619 6.586349 6.604497 6.893125 25 C 7.300077 5.577835 5.331459 5.240887 5.582502 26 C 3.241056 2.519114 1.528205 2.548405 3.021093 27 C 3.595484 3.579879 2.542331 3.645706 3.699850 28 C 4.246428 4.715332 3.818013 4.796904 4.710265 29 C 4.585215 5.072368 4.360218 5.148670 5.158206 30 C 4.306418 4.386889 3.855359 4.438994 4.693972 31 C 3.643471 3.108951 2.564277 3.132880 3.653945 32 H 3.135951 4.463434 5.196654 6.621810 7.587621 33 H 1.080769 2.873332 3.536399 4.856426 5.871264 34 H 4.268408 2.627139 1.934517 2.542978 3.137532 35 H 4.934794 2.773248 2.174988 1.092669 2.162326 36 H 8.144371 5.735840 5.889618 4.969864 5.710503 37 H 8.618587 6.545739 6.838176 6.337054 7.084514 38 H 10.055554 8.316719 8.566737 8.297009 8.898154 39 H 8.484586 7.220527 6.920264 7.075918 7.230561 40 H 6.729549 5.082095 4.605594 4.609574 4.805449 41 H 3.862715 3.821754 2.738220 3.893446 3.849380 42 H 5.410335 6.117261 5.443422 6.201414 6.127873 43 H 4.977428 5.063131 4.699990 5.107096 5.406257 44 H 2.766647 1.091129 2.192066 2.835508 4.255811 45 H 3.325289 1.090246 2.185450 2.754721 4.194368 46 H 5.999403 4.215916 2.773696 2.168125 1.091680 47 H 6.828014 4.737524 3.522132 2.180269 1.093276 48 H 5.832547 4.259777 2.828260 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758817 6.635273 5.716770 0.000000 20 C 3.605478 2.543496 1.472415 4.244471 0.000000 21 C 4.739990 3.041687 2.509729 3.728042 1.405667 22 C 5.996025 4.422628 3.783614 2.459265 2.430314 23 C 6.343033 5.227368 4.284056 1.432732 2.811742 24 C 5.549457 4.957933 3.771887 2.460846 2.429818 25 C 4.162847 3.774347 2.491678 3.730491 1.405259 26 C 3.876211 6.263672 5.776285 10.311032 6.779811 27 C 4.903553 7.279301 6.601141 10.574750 7.415968 28 C 6.160157 8.572626 7.957316 11.920211 8.801656 29 C 6.600744 9.015210 8.588246 12.954904 9.583139 30 C 5.880928 8.223012 7.978070 12.750072 9.107337 31 C 4.529793 6.853296 6.614051 11.494415 7.765745 32 H 6.754223 7.927599 7.009412 8.735087 7.060685 33 H 5.728108 7.641378 7.205277 11.208765 8.040132 34 H 2.512997 4.260460 3.235788 7.105554 3.817638 35 H 2.123483 4.279264 4.344738 9.821035 5.712843 36 H 3.505887 1.079785 2.212417 6.628441 2.942831 37 H 4.851030 2.753405 2.735395 4.592862 2.164138 38 H 6.887002 5.087434 4.658454 2.677260 3.413850 39 H 6.187892 5.896857 4.641168 2.680514 3.412981 40 H 3.776501 4.041766 2.689429 4.604382 2.152912 41 H 4.935829 7.197929 6.344247 9.831014 6.973423 42 H 7.666967 10.083768 9.667138 13.976291 10.656426 43 H 6.514789 8.766257 8.664323 13.629489 9.868490 44 H 3.383648 5.123766 4.980970 9.829581 6.085386 45 H 2.562649 3.914043 3.504155 8.066871 4.427407 46 H 2.773463 4.833461 4.219203 8.604474 5.112963 47 H 2.706071 4.527669 4.430321 9.473040 5.615148 48 H 3.444870 5.739240 5.430044 10.269105 6.550526 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405496 0.000000 24 C 2.791987 2.428447 1.404406 0.000000 25 C 2.418042 2.793556 2.419384 1.388884 0.000000 26 C 8.056527 9.095791 9.049583 7.933941 6.724036 27 C 8.749928 9.656566 9.412097 8.185001 7.101162 28 C 10.136334 11.045060 10.780466 9.535019 8.474070 29 C 10.879595 11.888229 11.752364 10.563542 9.421177 30 C 10.338513 11.446458 11.473130 10.378530 9.147827 31 C 8.974762 10.105387 10.189670 9.143810 7.881703 32 H 7.855979 8.274812 7.956574 7.160788 6.681208 33 H 9.078636 10.023367 10.049145 9.118327 8.074674 34 H 5.150965 6.029256 5.858537 4.725106 3.545969 35 H 6.823443 8.092377 8.418698 7.550273 6.173366 36 H 2.939045 4.264736 5.292382 5.299049 4.298814 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150588 1.084555 2.158757 3.410030 3.878070 39 H 3.876541 3.410335 2.157938 1.084567 2.150665 40 H 3.398994 3.877041 3.402012 2.146149 1.083502 41 H 8.325476 9.117191 8.739820 7.459933 6.478232 42 H 11.958559 12.956556 12.793324 11.585427 10.464635 43 H 11.051242 12.211766 12.323801 11.277226 10.013853 44 H 7.057087 8.207275 8.512236 7.725241 6.493855 45 H 5.382524 6.473501 6.758718 6.023410 4.835903 46 H 6.474207 7.459736 7.337197 6.171939 4.941967 47 H 6.820100 7.975184 8.127801 7.152617 5.839729 48 H 7.862405 8.963500 8.961276 7.839302 6.557017 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435900 1.389667 0.000000 30 C 2.450529 2.795530 2.389639 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608524 5.552689 6.370213 7.159431 7.203393 33 H 3.046372 3.482220 3.864024 3.894182 3.497778 34 H 3.210471 3.628373 5.017537 5.901055 5.656545 35 H 2.760783 4.045450 5.002272 5.054809 4.096376 36 H 7.316612 8.353889 9.641770 10.052965 9.215734 37 H 8.362573 9.194743 10.564938 11.193124 10.528463 38 H 10.075342 10.680451 12.069456 12.882067 12.394448 39 H 8.152823 8.219706 9.519499 10.642637 10.599192 40 H 5.901724 6.164526 7.518523 8.516801 8.335222 41 H 2.150438 1.081449 2.148980 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735114 3.975686 4.905545 4.957451 4.026896 45 H 3.466034 4.490315 5.710145 6.129019 5.425075 46 H 3.341350 3.693093 4.797933 5.510385 5.281687 47 H 4.030027 4.760410 5.691282 6.022918 5.463815 48 H 2.684625 3.214288 3.975767 4.304626 3.919468 31 32 33 34 35 31 C 0.000000 32 H 6.478357 0.000000 33 H 3.043895 4.167445 0.000000 34 H 4.450261 4.861958 4.851624 0.000000 35 H 2.821431 7.141199 4.800957 3.538618 0.000000 36 H 7.849383 8.732318 8.573169 5.297246 5.226279 37 H 9.144966 8.351072 9.286486 5.692256 6.842749 38 H 11.039553 9.045850 10.877620 7.055887 8.965061 39 H 9.438884 7.172398 9.364361 4.994314 8.083598 40 H 7.124843 6.295332 7.463770 2.746034 5.624414 41 H 3.373394 5.179404 4.030217 3.191448 4.534350 42 H 3.394536 7.931505 4.656368 6.953835 6.063529 43 H 2.135924 8.004474 4.045215 6.574025 4.562384 44 H 2.793728 5.177805 2.739590 3.623332 2.602755 45 H 4.102855 4.600615 3.820590 2.524058 3.065589 46 H 4.280471 7.318535 6.165947 2.697496 3.063262 47 H 4.465694 8.553282 6.812672 3.957089 2.528875 48 H 3.114183 7.831494 5.680815 3.791717 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317141 0.000000 38 H 4.726818 2.461833 0.000000 39 H 6.313651 4.961179 4.304435 0.000000 40 H 4.768524 4.301878 4.961565 2.477192 0.000000 41 H 8.273626 8.881346 10.163104 7.390578 5.495528 42 H 11.117507 12.276668 13.954807 11.624535 9.541414 43 H 9.708791 11.156300 13.127256 11.552090 9.245126 44 H 6.014406 7.080889 9.019203 8.232754 6.046761 45 H 4.819564 5.503829 7.300428 6.585296 4.514232 46 H 5.847163 6.912976 8.486591 6.394256 4.059094 47 H 5.423660 7.010776 8.907461 7.566565 5.176775 48 H 6.739570 8.146677 9.955342 8.099992 5.714606 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535914 0.000000 44 H 4.464175 5.954519 4.501024 0.000000 45 H 4.570536 7.184636 6.069119 1.775148 0.000000 46 H 3.531455 6.473048 6.116025 4.770345 4.395221 47 H 4.927673 6.944876 6.045173 4.950739 4.850771 48 H 3.565334 5.207895 4.621228 4.449632 4.754614 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319812 0.0727029 0.0650475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2299139438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1712747750 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000017 0.000023 -0.000030 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000090 -0.000000617 -0.000000479 2 9 -0.000000062 -0.000000299 -0.000000241 3 9 0.000000531 0.000000413 0.000000285 4 8 0.000000107 0.000000090 0.000000185 5 7 -0.000000222 0.000000162 0.000000280 6 7 -0.000000527 0.000000279 0.000000267 7 7 -0.000000627 0.000000352 0.000000501 8 7 0.000000165 -0.000000100 -0.000000220 9 7 -0.000000112 0.000000394 0.000000416 10 6 -0.000000349 0.000000464 0.000000267 11 6 -0.000000275 0.000000243 0.000000096 12 6 -0.000000248 -0.000000080 -0.000000076 13 6 -0.000000082 -0.000000040 -0.000000153 14 6 0.000000213 -0.000000197 -0.000000144 15 6 0.000000442 -0.000000283 -0.000000233 16 6 -0.000000079 -0.000000192 -0.000000334 17 6 -0.000000167 -0.000000320 -0.000000351 18 6 -0.000000164 -0.000000331 -0.000000030 19 6 -0.000000310 0.000000378 0.000000206 20 6 -0.000000056 -0.000000097 -0.000000085 21 6 -0.000000239 -0.000000146 -0.000000064 22 6 -0.000000280 -0.000000041 -0.000000012 23 6 -0.000000136 0.000000172 0.000000103 24 6 0.000000017 0.000000258 0.000000262 25 6 0.000000047 0.000000089 0.000000093 26 6 0.000000239 -0.000000010 0.000000037 27 6 0.000000273 0.000000169 0.000000172 28 6 0.000000415 0.000000217 0.000000142 29 6 0.000000383 0.000000084 0.000000010 30 6 0.000000158 -0.000000052 -0.000000133 31 6 0.000000196 -0.000000200 -0.000000128 32 1 -0.000000630 0.000000556 0.000000518 33 1 -0.000000333 0.000000116 0.000000174 34 1 0.000000141 0.000000123 0.000000068 35 1 0.000000137 -0.000000423 -0.000000311 36 1 -0.000000189 -0.000000541 -0.000000432 37 1 -0.000000349 -0.000000319 -0.000000222 38 1 -0.000000415 -0.000000069 -0.000000031 39 1 0.000000124 0.000000399 0.000000319 40 1 0.000000161 0.000000166 0.000000122 41 1 0.000000349 0.000000319 0.000000186 42 1 0.000000451 0.000000117 0.000000068 43 1 0.000000176 -0.000000218 -0.000000198 44 1 -0.000000316 -0.000000221 -0.000000144 45 1 -0.000000340 -0.000000137 -0.000000036 46 1 0.000000514 -0.000000069 -0.000000133 47 1 0.000000597 -0.000000350 -0.000000388 48 1 0.000000580 -0.000000208 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000630 RMS 0.000000279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000033 Search for a local minimum. Step number 57 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 24 26 27 28 29 30 35 36 40 41 45 46 47 48 20 49 50 51 52 53 54 55 56 57 DE= -1.40D-10 DEPred=-1.66D-10 R= 8.43D-01 Trust test= 8.43D-01 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00102 0.00206 0.00281 0.00287 0.00390 Eigenvalues --- 0.00763 0.00922 0.00975 0.01525 0.01580 Eigenvalues --- 0.01746 0.01794 0.01950 0.02035 0.02077 Eigenvalues --- 0.02085 0.02104 0.02108 0.02114 0.02143 Eigenvalues --- 0.02155 0.02160 0.02180 0.02186 0.02204 Eigenvalues --- 0.02213 0.02239 0.02272 0.02285 0.02338 Eigenvalues --- 0.02455 0.02951 0.03334 0.04364 0.04537 Eigenvalues --- 0.04856 0.05195 0.05257 0.05460 0.05560 Eigenvalues --- 0.05628 0.05654 0.06180 0.06674 0.07231 Eigenvalues --- 0.07696 0.08061 0.08428 0.09587 0.11749 Eigenvalues --- 0.13237 0.14256 0.15450 0.15613 0.15854 Eigenvalues --- 0.15886 0.15933 0.15983 0.15999 0.16015 Eigenvalues --- 0.16054 0.16116 0.16155 0.16882 0.17924 Eigenvalues --- 0.18370 0.19359 0.19835 0.20780 0.21947 Eigenvalues --- 0.22046 0.22749 0.22865 0.23561 0.23596 Eigenvalues --- 0.23655 0.24210 0.24420 0.24769 0.24829 Eigenvalues --- 0.25129 0.25208 0.25699 0.25856 0.26808 Eigenvalues --- 0.27435 0.28164 0.28642 0.29754 0.30237 Eigenvalues --- 0.32213 0.33393 0.33929 0.34115 0.34262 Eigenvalues --- 0.34492 0.34912 0.35008 0.35300 0.35347 Eigenvalues --- 0.35474 0.35521 0.35618 0.35643 0.35726 Eigenvalues --- 0.35987 0.36180 0.36632 0.37490 0.37868 Eigenvalues --- 0.39021 0.39274 0.40436 0.41261 0.42635 Eigenvalues --- 0.43664 0.44226 0.44880 0.45454 0.45803 Eigenvalues --- 0.45880 0.46472 0.47099 0.47443 0.47756 Eigenvalues --- 0.48752 0.49562 0.50570 0.51304 0.51969 Eigenvalues --- 0.53236 0.54933 0.55583 0.56700 0.58607 Eigenvalues --- 0.64129 0.75611 1.29768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.15947469D-12. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.02069370D-03 Quartic linear search produced a step of -0.08692. Iteration 1 RMS(Cart)= 0.00002756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 -0.00000 0.00000 -0.00000 -0.00000 3.31650 R2 3.26913 -0.00000 -0.00000 -0.00000 -0.00000 3.26913 R3 2.58100 0.00000 0.00000 0.00000 0.00000 2.58101 R4 2.54679 -0.00000 -0.00000 -0.00000 -0.00000 2.54678 R5 2.66329 0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 -0.00000 -0.00000 0.00000 0.00000 1.84283 R7 2.57170 -0.00000 -0.00000 0.00000 0.00000 2.57170 R8 2.55923 0.00000 -0.00000 0.00000 -0.00000 2.55923 R9 2.73527 0.00000 0.00000 0.00000 0.00000 2.73528 R10 2.50378 0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57882 -0.00000 -0.00000 0.00000 0.00000 2.57882 R12 2.49798 -0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.46453 0.00000 0.00000 -0.00000 -0.00000 2.46453 R14 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R18 2.94968 -0.00000 0.00000 -0.00000 -0.00000 2.94968 R19 2.06194 -0.00000 -0.00000 -0.00000 -0.00000 2.06194 R20 2.06027 0.00000 0.00000 -0.00000 -0.00000 2.06027 R21 2.97288 -0.00000 -0.00000 -0.00000 -0.00000 2.97288 R22 2.88789 -0.00000 0.00000 -0.00000 -0.00000 2.88789 R23 2.91134 0.00000 0.00000 0.00000 0.00000 2.91134 R24 2.84912 -0.00000 -0.00000 -0.00000 -0.00000 2.84912 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06298 -0.00000 -0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 -0.00000 -0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59527 -0.00000 -0.00000 -0.00000 -0.00000 2.59527 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78246 -0.00000 0.00000 -0.00000 -0.00000 2.78246 R32 2.70747 -0.00000 -0.00000 -0.00000 -0.00000 2.70747 R33 2.65633 -0.00000 0.00000 0.00000 0.00000 2.65633 R34 2.65555 -0.00000 -0.00000 -0.00000 -0.00000 2.65555 R35 2.62256 -0.00000 -0.00000 -0.00000 -0.00000 2.62256 R36 2.05030 -0.00000 -0.00000 -0.00000 -0.00000 2.05030 R37 2.65600 -0.00000 -0.00000 -0.00000 -0.00000 2.65600 R38 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R39 2.65394 -0.00000 -0.00000 -0.00000 -0.00000 2.65394 R40 2.62461 -0.00000 -0.00000 -0.00000 -0.00000 2.62461 R41 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R42 2.04752 -0.00000 -0.00000 -0.00000 -0.00000 2.04752 R43 2.64181 -0.00000 -0.00000 -0.00000 -0.00000 2.64181 R44 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R45 2.62593 0.00000 0.00000 -0.00000 0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 -0.00000 0.00000 0.00000 0.00000 2.62609 R48 2.63539 0.00000 0.00000 0.00000 0.00000 2.63539 R49 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R51 2.04841 -0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55631 0.00000 -0.00000 0.00000 0.00000 1.55631 A2 1.86805 0.00000 -0.00000 -0.00000 -0.00000 1.86805 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10197 0.00000 0.00000 -0.00000 -0.00000 2.10197 A5 2.26482 -0.00000 -0.00000 0.00000 0.00000 2.26482 A6 1.78299 -0.00000 -0.00000 0.00000 0.00000 1.78299 A7 1.78651 0.00000 -0.00000 0.00000 0.00000 1.78651 A8 1.96732 -0.00000 -0.00000 0.00000 0.00000 1.96732 A9 2.01421 -0.00000 0.00000 -0.00000 -0.00000 2.01421 A10 2.12105 -0.00000 -0.00000 0.00000 0.00000 2.12105 A11 2.14790 0.00000 -0.00000 -0.00000 -0.00000 2.14790 A12 1.92894 -0.00000 -0.00000 -0.00000 -0.00000 1.92894 A13 2.14231 0.00000 -0.00000 0.00000 0.00000 2.14231 A14 2.21194 0.00000 0.00000 -0.00000 -0.00000 2.21194 A15 1.95501 0.00000 -0.00000 0.00000 0.00000 1.95501 A16 1.90907 0.00000 -0.00000 0.00000 0.00000 1.90907 A17 1.85699 -0.00000 0.00000 -0.00000 -0.00000 1.85699 A18 1.92397 -0.00000 -0.00000 -0.00000 -0.00000 1.92397 A19 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A20 1.90124 0.00000 0.00000 0.00000 0.00000 1.90124 A21 1.91836 -0.00000 -0.00000 -0.00000 -0.00000 1.91836 A22 1.92504 -0.00000 -0.00000 0.00000 0.00000 1.92504 A23 1.86778 0.00000 0.00000 -0.00000 -0.00000 1.86778 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91641 A25 1.90705 -0.00000 -0.00000 -0.00000 -0.00000 1.90705 A26 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A27 1.93803 0.00000 -0.00000 0.00000 0.00000 1.93803 A28 1.92630 -0.00000 -0.00000 0.00000 0.00000 1.92630 A29 1.88476 0.00000 0.00000 -0.00000 0.00000 1.88476 A30 1.91501 0.00000 0.00000 -0.00000 -0.00000 1.91501 A31 1.90622 -0.00000 0.00000 -0.00000 -0.00000 1.90622 A32 1.89261 0.00000 0.00000 0.00000 0.00000 1.89262 A33 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93021 0.00000 -0.00000 0.00000 0.00000 1.93021 A35 1.92716 -0.00000 -0.00000 0.00000 -0.00000 1.92716 A36 1.90211 -0.00000 0.00000 0.00000 0.00000 1.90211 A37 1.89434 0.00000 0.00000 -0.00000 -0.00000 1.89434 A38 1.89425 -0.00000 0.00000 0.00000 0.00000 1.89425 A39 1.98098 0.00000 0.00000 -0.00000 -0.00000 1.98098 A40 2.13902 0.00000 -0.00000 0.00000 0.00000 2.13902 A41 2.16314 -0.00000 -0.00000 -0.00000 -0.00000 2.16314 A42 1.93167 -0.00000 0.00000 -0.00000 0.00000 1.93167 A43 2.11000 0.00000 -0.00000 0.00000 -0.00000 2.11000 A44 2.24122 -0.00000 -0.00000 -0.00000 -0.00000 2.24122 A45 1.98841 -0.00000 -0.00000 -0.00000 -0.00000 1.98841 A46 2.08392 -0.00000 -0.00000 -0.00000 -0.00000 2.08392 A47 2.21080 0.00000 0.00000 0.00000 0.00000 2.21080 A48 2.11830 -0.00000 0.00000 0.00000 0.00000 2.11830 A49 2.09344 0.00000 0.00000 -0.00000 0.00000 2.09344 A50 2.07144 0.00000 -0.00000 -0.00000 -0.00000 2.07144 A51 2.11038 -0.00000 0.00000 -0.00000 0.00000 2.11038 A52 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A53 2.07621 0.00000 -0.00000 -0.00000 -0.00000 2.07621 A54 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A55 2.10117 -0.00000 -0.00000 -0.00000 -0.00000 2.10117 A56 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A57 2.09616 -0.00000 -0.00000 -0.00000 -0.00000 2.09616 A58 2.09972 -0.00000 0.00000 -0.00000 0.00000 2.09972 A59 2.08730 0.00000 -0.00000 0.00000 0.00000 2.08730 A60 2.09484 -0.00000 0.00000 -0.00000 0.00000 2.09484 A61 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A62 2.09967 0.00000 -0.00000 -0.00000 -0.00000 2.09967 A63 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A64 2.08068 -0.00000 -0.00000 -0.00000 -0.00000 2.08068 A65 2.09367 0.00000 -0.00000 -0.00000 -0.00000 2.09367 A66 2.10449 0.00000 0.00000 -0.00000 0.00000 2.10449 A67 2.13486 -0.00000 -0.00000 0.00000 -0.00000 2.13486 A68 2.04330 0.00000 0.00000 -0.00000 0.00000 2.04330 A69 2.09294 -0.00000 -0.00000 0.00000 0.00000 2.09294 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10012 A72 2.07176 -0.00000 -0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 -0.00000 -0.00000 -0.00000 -0.00000 2.07451 A74 2.13692 0.00000 0.00000 0.00000 0.00000 2.13692 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 -0.00000 -0.00000 0.00000 -0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07922 -0.00000 -0.00000 -0.00000 -0.00000 2.07922 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07833 0.00000 -0.00000 0.00000 0.00000 2.07833 A81 2.08230 -0.00000 -0.00000 0.00000 0.00000 2.08230 A82 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 A83 2.15023 0.00000 0.00000 0.00000 0.00000 2.15023 A84 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 A85 3.14451 -0.00000 -0.00000 -0.00000 -0.00000 3.14451 D1 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D2 3.13233 -0.00000 -0.00000 -0.00000 -0.00000 3.13233 D3 0.00741 -0.00000 -0.00000 -0.00000 -0.00000 0.00741 D4 -3.11018 0.00000 -0.00000 -0.00000 -0.00000 -3.11019 D5 1.16545 -0.00000 -0.00000 -0.00001 -0.00001 1.16544 D6 -0.95003 -0.00000 -0.00000 -0.00001 -0.00001 -0.95004 D7 -3.04871 -0.00000 -0.00000 -0.00001 -0.00001 -3.04872 D8 0.01089 -0.00000 -0.00000 0.00000 0.00000 0.01090 D9 3.06182 -0.00000 0.00000 -0.00001 -0.00001 3.06182 D10 -0.01325 -0.00000 0.00000 -0.00000 -0.00000 -0.01325 D11 3.12866 0.00000 -0.00000 0.00000 0.00000 3.12866 D12 -3.05311 -0.00000 -0.00000 0.00001 0.00001 -3.05310 D13 0.08880 0.00000 -0.00000 0.00001 0.00001 0.08881 D14 -1.58484 0.00000 -0.00000 -0.00000 -0.00000 -1.58484 D15 2.55981 0.00000 -0.00000 -0.00000 -0.00000 2.55981 D16 0.50870 -0.00000 -0.00000 -0.00000 -0.00000 0.50870 D17 1.44553 -0.00000 0.00000 -0.00001 -0.00001 1.44552 D18 -0.69301 0.00000 0.00000 -0.00001 -0.00001 -0.69302 D19 -2.74412 -0.00000 0.00000 -0.00002 -0.00001 -2.74413 D20 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D21 3.12874 -0.00000 0.00000 -0.00000 -0.00000 3.12873 D22 -0.00208 -0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D23 -3.13618 0.00000 -0.00000 0.00000 0.00000 -3.13618 D24 0.00909 0.00000 0.00000 0.00000 0.00000 0.00909 D25 -3.13284 0.00000 0.00000 -0.00000 -0.00000 -3.13284 D26 -0.00680 0.00000 0.00000 -0.00000 0.00000 -0.00680 D27 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0.00290 0.00000 -0.00000 -0.00000 -0.00000 0.00290 D83 0.00877 -0.00000 -0.00000 -0.00000 -0.00000 0.00877 D84 -3.13924 0.00000 -0.00000 -0.00000 -0.00000 -3.13924 D85 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D86 3.13809 0.00000 0.00000 -0.00000 0.00000 3.13809 D87 -3.11446 0.00000 -0.00000 -0.00000 -0.00000 -3.11446 D88 0.01724 -0.00000 -0.00000 -0.00000 -0.00000 0.01724 D89 3.14122 -0.00000 -0.00000 -0.00000 -0.00000 3.14122 D90 0.00244 -0.00000 -0.00000 -0.00000 -0.00000 0.00244 D91 0.00945 -0.00000 -0.00000 -0.00000 -0.00000 0.00945 D92 -3.12933 -0.00000 -0.00000 -0.00000 -0.00000 -3.12933 D93 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D94 -0.00081 0.00000 -0.00000 0.00000 0.00000 -0.00081 D95 -0.00555 -0.00000 0.00000 0.00000 0.00000 -0.00555 D96 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D97 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D98 -3.13527 -0.00000 0.00000 0.00000 0.00000 -3.13527 D99 3.13953 0.00000 0.00000 0.00000 0.00000 3.13953 D100 0.00440 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D118 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D120 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D121 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D122 0.00150 0.00000 0.00000 0.00000 0.00000 0.00150 D123 -0.00814 -0.00000 0.00000 0.00000 0.00000 -0.00814 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.512499D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012842 7.924339 6.660127 2 9 0 -2.047359 10.794582 2.836736 3 9 0 2.376556 9.523822 -0.064614 4 8 0 1.081043 8.395023 4.428875 5 7 0 1.118277 11.148969 5.103264 6 7 0 2.119140 10.854307 5.977022 7 7 0 2.779814 12.463090 4.512610 8 7 0 -0.512585 7.355223 6.483315 9 7 0 3.789007 4.320025 12.032109 10 6 0 3.084695 11.670547 5.580880 11 6 0 1.538772 12.101048 4.236763 12 6 0 -0.117585 10.395737 5.122927 13 6 0 -0.068505 9.165840 4.163053 14 6 0 -1.364875 8.293860 4.347393 15 6 0 -1.341902 7.065301 3.418089 16 6 0 -1.496077 7.845182 5.780782 17 6 0 -2.218985 7.247900 8.040323 18 6 0 -0.892240 7.016362 7.771537 19 6 0 2.999914 4.781380 11.312364 20 6 0 0.106390 6.451577 8.694446 21 6 0 -0.134381 6.378037 10.077385 22 6 0 0.807505 5.830386 10.936986 23 6 0 2.025062 5.346979 10.427782 24 6 0 2.280114 5.425291 9.048953 25 6 0 1.329647 5.971735 8.196304 26 6 0 0.045842 9.656483 2.720277 27 6 0 1.172534 9.349270 1.951804 28 6 0 1.280193 9.835482 0.654519 29 6 0 0.300892 10.631984 0.073376 30 6 0 -0.828030 10.946907 0.829180 31 6 0 -0.932516 10.457539 2.123320 32 1 0 4.041242 11.700765 6.083816 33 1 0 0.914575 12.485584 3.442679 34 1 0 0.968408 8.011574 5.318403 35 1 0 -2.228182 8.916151 4.099643 36 1 0 -2.765644 7.040888 8.948203 37 1 0 -1.057995 6.769510 10.490725 38 1 0 0.614182 5.780879 12.003023 39 1 0 3.220636 5.055741 8.655079 40 1 0 1.525128 6.026250 7.131977 41 1 0 1.961834 8.743145 2.375065 42 1 0 0.426968 10.992440 -0.940757 43 1 0 -1.626507 11.563830 0.433150 44 1 0 -0.946162 11.052346 4.852951 45 1 0 -0.255069 10.056689 6.149952 46 1 0 -0.444967 6.473758 3.611349 47 1 0 -2.223078 6.440142 3.585295 48 1 0 -1.332247 7.379109 2.371521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877373 0.000000 3 F 8.765050 5.440927 0.000000 4 O 4.686142 4.252022 4.810820 0.000000 5 N 5.467010 3.909475 5.561595 2.835561 0.000000 6 N 5.948830 5.217727 6.191754 3.085852 1.360883 7 N 7.665961 5.375321 5.454622 4.409309 2.199203 8 N 2.570300 5.242352 7.478324 2.800278 4.353936 9 N 9.386928 12.670357 13.244064 9.041452 10.088417 10 C 7.237320 5.885203 6.081241 4.008840 2.089727 11 C 6.635870 4.065374 5.083879 3.739123 1.354287 12 C 4.105278 3.018240 5.821645 2.433367 1.447445 13 C 4.055345 2.885790 4.896902 1.409354 2.495045 14 C 2.863753 3.000246 5.914129 2.449365 3.858630 15 C 3.747105 3.839685 5.656897 2.942875 5.056544 16 C 1.755019 4.203603 7.209977 2.961676 4.267187 17 C 1.729948 6.299661 9.591081 5.024802 5.914556 18 C 2.560587 6.321512 8.853115 4.119216 5.314160 19 C 8.226465 11.552914 12.341594 8.007677 9.090636 20 C 4.004634 7.603492 9.555809 4.787695 5.998833 21 C 4.728027 8.694387 10.911504 6.119735 7.005200 22 C 6.105015 9.920057 11.710619 7.000550 7.900393 23 C 6.798418 10.192398 11.298670 6.794751 7.926906 24 C 6.321955 9.281592 9.993216 5.621583 7.048320 25 C 5.002971 7.961721 9.052962 4.486385 6.034511 26 C 5.279989 2.385439 3.633930 2.362674 3.009362 27 C 6.458800 3.638645 2.355012 2.656094 3.629540 28 C 7.625611 4.093231 1.347701 4.044792 4.641422 29 C 7.854773 3.629997 2.357000 4.958125 5.122028 30 C 6.921651 2.353772 3.618482 4.807752 4.700717 31 C 5.597096 1.365809 4.075394 3.691067 3.682920 32 H 8.022071 6.959581 6.731528 4.735984 3.132042 33 H 6.825066 3.464059 4.817731 4.211055 2.141396 34 H 4.202164 4.795691 5.765991 0.975183 3.148332 35 H 2.855776 2.270712 6.238102 3.366146 4.146266 36 H 2.465134 7.208063 10.669492 6.087282 6.837011 37 H 4.452924 8.704228 11.436676 6.630520 7.276026 38 H 6.804136 10.781551 12.757094 8.026171 8.756550 39 H 7.145974 9.723126 9.834087 5.795642 7.359533 40 H 4.941513 7.344981 8.046668 3.621472 5.524804 41 H 6.616615 4.527158 2.594896 2.261663 3.733985 42 H 8.889261 4.520054 2.593330 6.000611 6.085442 43 H 7.344593 2.558531 4.520389 5.773905 5.432855 44 H 4.161908 2.311753 6.128564 3.369090 2.081802 45 H 3.523138 3.838514 6.769803 2.740153 2.043211 46 H 4.241840 4.673029 5.547665 2.586177 5.150450 47 H 3.504448 4.421805 6.632311 3.930700 5.970086 48 H 4.638299 3.520407 4.928465 3.329978 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407482 6.388574 0.000000 9 N 9.063630 11.129728 7.648871 0.000000 10 C 1.324942 1.364653 5.690064 9.805335 0.000000 11 C 2.218037 1.321875 5.637190 11.241676 2.093289 12 C 2.437766 3.611282 3.354312 9.995626 3.476989 13 C 3.305631 4.371153 2.976433 10.014208 4.269246 14 C 4.620599 5.881175 2.483868 10.070190 5.720330 15 C 5.734415 6.879146 3.188640 10.395388 6.743939 16 C 4.707774 6.420014 1.304174 8.912796 5.971335 17 C 6.006889 8.039339 2.312487 7.784778 7.330600 18 C 5.197934 7.332901 1.385093 6.880173 6.502033 19 C 8.131549 10.261275 6.502463 1.163422 8.962015 20 C 5.551540 7.795720 2.467551 5.407881 6.767736 21 C 6.475210 8.745693 3.743698 4.842451 7.654520 22 C 7.180628 9.442213 4.889064 3.517078 8.245056 23 C 7.081581 9.284286 5.102109 2.596151 8.037587 24 C 6.239943 8.388011 4.255150 3.521021 7.188748 25 C 5.421073 7.603308 2.870922 4.846648 6.511306 26 C 4.042243 4.308608 4.446132 11.366586 4.634018 27 C 4.400406 4.340156 5.229764 11.565110 4.713266 28 C 5.483691 4.902862 6.583358 12.890461 5.558122 29 C 6.181302 5.404147 7.244738 13.964923 6.257857 30 C 5.932509 5.374292 6.705888 13.810801 6.197719 31 C 4.931637 4.848952 5.367520 12.575610 5.437287 32 H 2.102944 2.154305 6.307192 9.482675 1.081130 33 H 3.245756 2.150437 6.132117 12.194959 3.153666 34 H 3.136734 4.873038 1.995283 8.164383 4.235050 35 H 5.116660 6.150720 3.325907 10.966082 6.165016 36 H 6.872496 8.934588 3.354215 7.738024 8.185296 37 H 6.866824 9.104037 4.086547 5.645287 8.080137 38 H 8.019805 10.268797 5.849388 3.494918 9.057348 39 H 6.481408 8.498423 4.892966 3.502664 7.295535 40 H 4.999692 7.061745 2.517778 5.661064 6.057743 41 H 4.178019 4.367629 4.992674 10.777804 4.484166 42 H 7.123074 6.118653 8.320394 14.970627 7.074962 43 H 6.728135 6.071765 7.453703 14.708377 6.978963 44 H 3.270906 3.998616 4.063840 10.921826 4.142446 45 H 2.510571 4.205018 2.734112 9.157709 3.752653 46 H 5.600023 6.861748 3.004952 9.668211 6.583629 47 H 6.637776 7.884462 3.487360 10.582473 7.714399 48 H 6.081835 6.880420 4.192763 11.353951 6.944480 11 12 13 14 15 11 C 0.000000 12 C 2.537102 0.000000 13 C 3.347270 1.560902 0.000000 14 C 4.789371 2.564190 1.573183 0.000000 15 C 5.858947 3.936652 2.566861 1.540614 0.000000 16 C 5.450384 2.972936 2.529653 1.507690 2.492850 17 C 7.220862 4.778700 4.830764 3.932082 4.708255 18 C 6.652704 4.362959 4.280181 3.685125 4.376882 19 C 10.284774 8.919021 8.930359 8.938664 9.294472 20 C 7.337518 5.325628 5.285010 4.945250 5.505828 21 C 8.346566 6.378782 6.538770 6.165817 6.802695 22 C 9.205918 7.449933 7.601237 7.362790 7.916992 23 C 9.175110 7.630360 7.629781 7.559558 7.963973 24 C 8.262716 6.772590 6.586329 6.604491 6.893131 25 C 7.300012 5.577807 5.331440 5.240881 5.582508 26 C 3.241059 2.519113 1.528205 2.548405 3.021093 27 C 3.595476 3.579877 2.542331 3.645707 3.699851 28 C 4.246425 4.715330 3.818012 4.796905 4.710266 29 C 4.585225 5.072366 4.360217 5.148672 5.158209 30 C 4.306439 4.386887 3.855359 4.438996 4.693973 31 C 3.643491 3.108951 2.564277 3.132881 3.653944 32 H 3.135951 4.463434 5.196653 6.621802 7.587613 33 H 1.080769 2.873333 3.536395 4.856433 5.871266 34 H 4.268379 2.627133 1.934516 2.542981 3.137540 35 H 4.934806 2.773249 2.174988 1.092669 2.162326 36 H 8.144377 5.735850 5.889621 4.969864 5.710498 37 H 8.618615 6.545774 6.838195 6.337061 7.084509 38 H 10.055555 8.316738 8.566746 8.297012 8.898151 39 H 8.484487 7.220483 6.920235 7.075909 7.230570 40 H 6.729459 5.082048 4.605562 4.609564 4.805460 41 H 3.862695 3.821752 2.738220 3.893446 3.849381 42 H 5.410345 6.117258 5.443422 6.201416 6.127876 43 H 4.977456 5.063130 4.699990 5.107098 5.406258 44 H 2.766651 1.091129 2.192065 2.835517 4.255816 45 H 3.325290 1.090246 2.185449 2.754715 4.194364 46 H 5.999396 4.215918 2.773698 2.168124 1.091679 47 H 6.828014 4.737525 3.522132 2.180270 1.093276 48 H 5.832545 4.259775 2.828257 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239346 1.373356 0.000000 19 C 7.758815 6.635275 5.716770 0.000000 20 C 3.605478 2.543497 1.472415 4.244470 0.000000 21 C 4.739993 3.041686 2.509730 3.728041 1.405667 22 C 5.996026 4.422628 3.783614 2.459264 2.430314 23 C 6.343032 5.227370 4.284055 1.432732 2.811742 24 C 5.549453 4.957936 3.771887 2.460845 2.429818 25 C 4.162844 3.774350 2.491677 3.730491 1.405259 26 C 3.876212 6.263674 5.776285 10.311019 6.779807 27 C 4.903553 7.279301 6.601139 10.574734 7.415963 28 C 6.160157 8.572627 7.957314 11.920195 8.801651 29 C 6.600746 9.015213 8.588247 12.954889 9.583136 30 C 5.880931 8.223016 7.978072 12.750060 9.107335 31 C 4.529795 6.853300 6.614052 11.494404 7.765743 32 H 6.754202 7.927570 7.009371 8.734985 7.060625 33 H 5.728115 7.641392 7.205275 11.208717 8.040116 34 H 2.512999 4.260460 3.235788 7.105542 3.817634 35 H 2.123483 4.279265 4.344738 9.821031 5.712842 36 H 3.505887 1.079785 2.212416 6.628446 2.942832 37 H 4.851036 2.753402 2.735396 4.592861 2.164138 38 H 6.887004 5.087433 4.658454 2.677260 3.413850 39 H 6.187887 5.896860 4.641167 2.680514 3.412980 40 H 3.776495 4.041770 2.689429 4.604381 2.152912 41 H 4.935827 7.197927 6.344244 9.830997 6.973416 42 H 7.666969 10.083772 9.667139 13.976276 10.656423 43 H 6.514792 8.766263 8.664325 13.629478 9.868489 44 H 3.383664 5.123791 4.980986 9.829575 6.085395 45 H 2.562645 3.914048 3.504157 8.066864 4.427408 46 H 2.773458 4.833450 4.219198 8.604474 5.112959 47 H 2.706073 4.527667 4.430325 9.473052 5.615156 48 H 3.444869 5.739237 5.430043 10.269103 6.550525 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056534 9.095793 9.049573 7.933921 6.724017 27 C 8.749932 9.656567 9.412085 8.184978 7.101141 28 C 10.136338 11.045060 10.780453 9.534996 8.474049 29 C 10.879602 11.888231 11.752352 10.563521 9.421159 30 C 10.338521 11.446462 11.473121 10.378510 9.147810 31 C 8.974771 10.105391 10.189661 9.143791 7.881685 32 H 7.855944 8.274761 7.956483 7.160669 6.681103 33 H 9.078644 10.023361 10.049106 9.118264 8.074619 34 H 5.150970 6.029257 5.858527 4.725085 3.545948 35 H 6.823447 8.092379 8.418695 7.550265 6.173359 36 H 2.939042 4.264735 5.292386 5.299055 4.298820 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150587 1.084555 2.158757 3.410029 3.878070 39 H 3.876540 3.410334 2.157938 1.084567 2.150664 40 H 3.398993 3.877040 3.402011 2.146149 1.083502 41 H 8.325479 9.117189 8.739806 7.459909 6.478210 42 H 11.958566 12.956558 12.793312 11.585405 10.464616 43 H 11.051251 12.211771 12.323793 11.277207 10.013837 44 H 7.057115 8.207295 8.512234 7.725221 6.493838 45 H 5.382544 6.473515 6.758713 6.023389 4.835880 46 H 6.474198 7.459729 7.337195 6.171943 4.941972 47 H 6.820099 7.975186 8.127812 7.152637 5.839749 48 H 7.862402 8.963497 8.961274 7.839302 6.557018 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389584 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450530 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385144 2.727712 2.398749 1.387514 32 H 5.608539 5.552706 6.370239 7.159463 7.203424 33 H 3.046370 3.482200 3.864007 3.894181 3.497796 34 H 3.210470 3.628373 5.017536 5.901055 5.656545 35 H 2.760785 4.045451 5.002274 5.054813 4.096380 36 H 7.316615 8.353889 9.641771 10.052968 9.215740 37 H 8.362591 9.194758 10.564954 11.193143 10.528484 38 H 10.075351 10.680457 12.069462 12.882075 12.394458 39 H 8.152792 8.219671 9.519464 10.642604 10.599162 40 H 5.901693 6.164493 7.518491 8.516771 8.335195 41 H 2.150437 1.081448 2.148979 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170201 43 H 3.415505 3.878817 3.388967 2.170862 1.083973 44 H 2.735106 3.975676 4.905532 4.957438 4.026886 45 H 3.466033 4.490316 5.710144 6.129016 5.425070 46 H 3.341353 3.693097 4.797938 5.510391 5.281691 47 H 4.030025 4.760409 5.691282 6.022918 5.463813 48 H 2.684622 3.214285 3.975765 4.304627 3.919469 31 32 33 34 35 31 C 0.000000 32 H 6.478381 0.000000 33 H 3.043915 4.167445 0.000000 34 H 4.450261 4.861924 4.851599 0.000000 35 H 2.821433 7.141198 4.800977 3.538619 0.000000 36 H 7.849388 8.732289 8.573186 5.297246 5.226280 37 H 9.144986 8.351068 9.286521 5.692270 6.842757 38 H 11.039563 9.045816 10.877628 7.055892 8.965064 39 H 9.438854 7.172247 9.364272 4.994285 8.083587 40 H 7.124815 6.295204 7.463692 2.745997 5.624403 41 H 3.373393 5.179411 4.030186 3.191447 4.534351 42 H 3.394537 7.931540 4.656367 6.953834 6.063533 43 H 2.135925 8.004509 4.045243 6.574025 4.562388 44 H 2.793720 5.177806 2.739595 3.623330 2.602764 45 H 4.102851 4.600614 3.820592 2.524058 3.065578 46 H 4.280473 7.318522 6.165943 2.697506 3.063261 47 H 4.465692 8.553272 6.812677 3.957100 2.528873 48 H 3.114181 7.831490 5.680817 3.791720 2.480243 36 37 38 39 40 36 H 0.000000 37 H 2.317129 0.000000 38 H 4.726815 2.461832 0.000000 39 H 6.313658 4.961178 4.304434 0.000000 40 H 4.768531 4.301877 4.961564 2.477191 0.000000 41 H 8.273625 8.881359 10.163108 7.390542 5.495493 42 H 11.117511 12.276686 13.954815 11.624502 9.541385 43 H 9.708798 11.156321 13.127268 11.552061 9.245100 44 H 6.014432 7.080938 9.019233 8.232718 6.046725 45 H 4.819570 5.503866 7.300451 6.585262 4.514191 46 H 5.847151 6.912964 8.486581 6.394265 4.059107 47 H 5.423657 7.010767 8.907458 7.566591 5.176804 48 H 6.739567 8.146674 9.955338 8.099993 5.714609 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464165 5.954505 4.501014 0.000000 45 H 4.570540 7.184633 6.069113 1.775149 0.000000 46 H 3.531460 6.473054 6.116029 4.770350 4.395220 47 H 4.927673 6.944876 6.045171 4.950747 4.850767 48 H 3.565330 5.207896 4.621229 4.449633 4.754607 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773161 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319808 0.0727032 0.0650476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2309182748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1722790981 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000005 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000224 -0.000000382 -0.000000406 2 9 0.000000178 -0.000000408 -0.000000234 3 9 0.000000608 0.000000382 0.000000247 4 8 0.000000120 -0.000000108 0.000000251 5 7 -0.000000169 -0.000000141 0.000000158 6 7 -0.000000876 0.000000039 0.000000192 7 7 -0.000000725 0.000000327 0.000000253 8 7 0.000000188 -0.000000332 0.000000248 9 7 -0.000000254 0.000000404 0.000000390 10 6 -0.000000477 0.000000686 0.000000257 11 6 -0.000000197 0.000000441 0.000000372 12 6 -0.000000228 -0.000000012 0.000000089 13 6 0.000000282 0.000000038 -0.000000193 14 6 0.000000180 -0.000000248 -0.000000400 15 6 0.000000617 -0.000000028 -0.000000283 16 6 0.000000054 -0.000000235 -0.000000131 17 6 -0.000000283 -0.000000580 -0.000000346 18 6 0.000000187 -0.000000043 -0.000000507 19 6 0.000000028 0.000000235 0.000000324 20 6 -0.000000178 -0.000000108 0.000000110 21 6 -0.000000268 -0.000000111 -0.000000217 22 6 -0.000000435 0.000000092 0.000000030 23 6 -0.000000132 0.000000181 0.000000350 24 6 0.000000074 0.000000202 0.000000029 25 6 0.000000001 0.000000130 0.000000068 26 6 -0.000000175 0.000000051 0.000000065 27 6 0.000000518 0.000000222 -0.000000097 28 6 0.000000421 0.000000281 0.000000140 29 6 0.000000215 0.000000110 0.000000082 30 6 0.000000331 -0.000000197 -0.000000021 31 6 -0.000000113 0.000000096 -0.000000284 32 1 -0.000000490 0.000000520 0.000000562 33 1 -0.000000317 0.000000050 0.000000097 34 1 0.000000162 -0.000000009 0.000000009 35 1 0.000000014 -0.000000289 -0.000000370 36 1 -0.000000268 -0.000000525 -0.000000461 37 1 -0.000000338 -0.000000294 -0.000000160 38 1 -0.000000388 -0.000000081 0.000000033 39 1 0.000000183 0.000000336 0.000000306 40 1 0.000000225 0.000000164 0.000000015 41 1 0.000000438 0.000000221 0.000000235 42 1 0.000000422 0.000000102 0.000000063 43 1 0.000000253 -0.000000284 -0.000000169 44 1 -0.000000439 -0.000000101 -0.000000050 45 1 -0.000000374 0.000000008 0.000000100 46 1 0.000000644 -0.000000200 -0.000000140 47 1 0.000000491 -0.000000394 -0.000000320 48 1 0.000000516 -0.000000210 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000876 RMS 0.000000300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000090 Search for a local minimum. Step number 58 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 55 56 57 58 DE= 4.55D-13 DEPred=-4.51D-12 R=-1.01D-01 Trust test=-1.01D-01 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00202 0.00255 0.00306 0.00380 0.00441 Eigenvalues --- 0.00789 0.00901 0.01008 0.01536 0.01580 Eigenvalues --- 0.01751 0.01881 0.01919 0.02041 0.02078 Eigenvalues --- 0.02086 0.02102 0.02114 0.02124 0.02150 Eigenvalues --- 0.02159 0.02162 0.02180 0.02195 0.02208 Eigenvalues --- 0.02225 0.02251 0.02268 0.02320 0.02440 Eigenvalues --- 0.02457 0.03222 0.03538 0.04551 0.04766 Eigenvalues --- 0.04995 0.05117 0.05263 0.05515 0.05581 Eigenvalues --- 0.05677 0.05801 0.06216 0.06999 0.07285 Eigenvalues --- 0.07746 0.08132 0.08751 0.09886 0.12384 Eigenvalues --- 0.13016 0.14705 0.15362 0.15723 0.15843 Eigenvalues --- 0.15909 0.15942 0.15982 0.15993 0.16014 Eigenvalues --- 0.16053 0.16129 0.16209 0.16869 0.18347 Eigenvalues --- 0.18760 0.19499 0.19882 0.20848 0.22034 Eigenvalues --- 0.22103 0.22716 0.22857 0.23530 0.23604 Eigenvalues --- 0.23809 0.24250 0.24369 0.24734 0.24923 Eigenvalues --- 0.24967 0.25221 0.25592 0.25817 0.26492 Eigenvalues --- 0.27247 0.28159 0.28437 0.29189 0.30248 Eigenvalues --- 0.32144 0.32790 0.34038 0.34237 0.34357 Eigenvalues --- 0.34486 0.34816 0.35044 0.35330 0.35439 Eigenvalues --- 0.35468 0.35501 0.35670 0.35701 0.35877 Eigenvalues --- 0.36019 0.36236 0.36443 0.37591 0.37999 Eigenvalues --- 0.38653 0.39397 0.39887 0.42066 0.42491 Eigenvalues --- 0.43494 0.44413 0.44880 0.45256 0.45772 Eigenvalues --- 0.46428 0.46706 0.47000 0.47466 0.48305 Eigenvalues --- 0.48837 0.49725 0.50730 0.51307 0.52840 Eigenvalues --- 0.53618 0.54827 0.56066 0.57785 0.58444 Eigenvalues --- 0.63410 0.73059 1.30599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-8.01277551D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02382093D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00000 0.00000 0.00000 0.00000 3.31650 R2 3.26913 -0.00000 0.00000 0.00000 0.00000 3.26913 R3 2.58101 -0.00000 0.00000 -0.00000 -0.00000 2.58101 R4 2.54678 0.00000 0.00000 0.00000 0.00000 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84283 -0.00000 0.00000 -0.00000 -0.00000 1.84283 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55923 0.00000 0.00000 0.00000 0.00000 2.55923 R9 2.73528 -0.00000 0.00000 -0.00000 -0.00000 2.73528 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.46453 0.00000 0.00000 0.00000 0.00000 2.46453 R14 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R18 2.94968 0.00000 0.00000 0.00000 0.00000 2.94968 R19 2.06194 0.00000 0.00000 0.00000 0.00000 2.06194 R20 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R21 2.97288 -0.00000 0.00000 -0.00000 -0.00000 2.97288 R22 2.88789 0.00000 0.00000 0.00000 0.00000 2.88789 R23 2.91134 0.00000 0.00000 -0.00000 -0.00000 2.91134 R24 2.84912 0.00000 0.00000 0.00000 0.00000 2.84912 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R30 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78246 0.00000 0.00000 0.00000 0.00000 2.78246 R32 2.70747 0.00000 0.00000 0.00000 0.00000 2.70747 R33 2.65633 -0.00000 0.00000 -0.00000 -0.00000 2.65633 R34 2.65555 0.00000 0.00000 0.00000 0.00000 2.65555 R35 2.62256 0.00000 0.00000 0.00000 0.00000 2.62256 R36 2.05030 -0.00000 0.00000 0.00000 0.00000 2.05030 R37 2.65600 0.00000 0.00000 0.00000 0.00000 2.65600 R38 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R39 2.65394 0.00000 0.00000 0.00000 0.00000 2.65394 R40 2.62461 0.00000 0.00000 0.00000 0.00000 2.62461 R41 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 R43 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R44 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R45 2.62593 0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62609 0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63539 -0.00000 0.00000 -0.00000 -0.00000 2.63539 R49 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 -0.00000 0.00000 -0.00000 -0.00000 1.55631 A2 1.86805 0.00000 0.00000 0.00000 0.00000 1.86805 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10197 -0.00000 0.00000 0.00000 0.00000 2.10197 A5 2.26482 -0.00000 0.00000 -0.00000 -0.00000 2.26482 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78651 -0.00000 0.00000 0.00000 0.00000 1.78651 A8 1.96732 -0.00000 0.00000 -0.00000 -0.00000 1.96732 A9 2.01421 0.00000 0.00000 -0.00000 -0.00000 2.01421 A10 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14790 A12 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A13 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A14 2.21194 -0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95501 -0.00000 0.00000 -0.00000 -0.00000 1.95501 A16 1.90907 0.00000 0.00000 -0.00000 -0.00000 1.90907 A17 1.85699 0.00000 0.00000 0.00000 0.00000 1.85699 A18 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A19 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A20 1.90124 -0.00000 0.00000 -0.00000 -0.00000 1.90124 A21 1.91836 0.00000 0.00000 0.00000 0.00000 1.91836 A22 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A23 1.86778 0.00000 0.00000 0.00000 0.00000 1.86778 A24 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91640 A25 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A27 1.93803 -0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A29 1.88476 0.00000 0.00000 0.00000 0.00000 1.88476 A30 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A31 1.90622 -0.00000 0.00000 -0.00000 -0.00000 1.90622 A32 1.89262 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93021 -0.00000 0.00000 -0.00000 -0.00000 1.93021 A35 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A36 1.90211 -0.00000 0.00000 -0.00000 -0.00000 1.90211 A37 1.89434 -0.00000 0.00000 0.00000 0.00000 1.89434 A38 1.89425 -0.00000 0.00000 -0.00000 -0.00000 1.89425 A39 1.98098 0.00000 0.00000 0.00000 0.00000 1.98098 A40 2.13902 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.182312D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012834 7.924348 6.660129 2 9 0 -2.047352 10.794581 2.836742 3 9 0 2.376559 9.523825 -0.064615 4 8 0 1.081051 8.395021 4.428876 5 7 0 1.118273 11.148979 5.103255 6 7 0 2.119150 10.854326 5.976999 7 7 0 2.779784 12.463129 4.512591 8 7 0 -0.512579 7.355218 6.483316 9 7 0 3.788986 4.319992 12.032118 10 6 0 3.084689 11.670583 5.580851 11 6 0 1.538744 12.101070 4.236756 12 6 0 -0.117580 10.395734 5.122930 13 6 0 -0.068498 9.165838 4.163055 14 6 0 -1.364867 8.293858 4.347394 15 6 0 -1.341891 7.065298 3.418090 16 6 0 -1.496070 7.845181 5.780783 17 6 0 -2.218980 7.247905 8.040325 18 6 0 -0.892236 7.016362 7.771539 19 6 0 2.999899 4.781354 11.312371 20 6 0 0.106391 6.451572 8.694449 21 6 0 -0.134375 6.378052 10.077390 22 6 0 0.807506 5.830395 10.936993 23 6 0 2.025053 5.346961 10.427788 24 6 0 2.280100 5.425255 9.048957 25 6 0 1.329638 5.971705 8.196306 26 6 0 0.045848 9.656483 2.720279 27 6 0 1.172540 9.349271 1.951805 28 6 0 1.280197 9.835484 0.654520 29 6 0 0.300894 10.631985 0.073378 30 6 0 -0.828027 10.946907 0.829184 31 6 0 -0.932511 10.457539 2.123323 32 1 0 4.041242 11.700810 6.083777 33 1 0 0.914532 12.485602 3.442681 34 1 0 0.968414 8.011566 5.318402 35 1 0 -2.228175 8.916147 4.099642 36 1 0 -2.765640 7.040896 8.948205 37 1 0 -1.057979 6.769547 10.490730 38 1 0 0.614189 5.780904 12.003031 39 1 0 3.220614 5.055684 8.655082 40 1 0 1.525114 6.026206 7.131977 41 1 0 1.961840 8.743147 2.375064 42 1 0 0.426968 10.992441 -0.940755 43 1 0 -1.626505 11.563829 0.433155 44 1 0 -0.946167 11.052336 4.852964 45 1 0 -0.255051 10.056685 6.149957 46 1 0 -0.444954 6.473758 3.611349 47 1 0 -2.223065 6.440137 3.585298 48 1 0 -1.332240 7.379106 2.371522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877365 0.000000 3 F 8.765048 5.440927 0.000000 4 O 4.686141 4.252021 4.810821 0.000000 5 N 5.467006 3.909459 5.561590 2.835570 0.000000 6 N 5.948840 5.217713 6.191735 3.085857 1.360883 7 N 7.665956 5.375293 5.454623 4.409332 2.199203 8 N 2.570301 5.242352 7.478327 2.800281 4.353949 9 N 9.386928 12.670363 13.244085 9.041464 10.088455 10 C 7.237327 5.885182 6.081225 4.008855 2.089727 11 C 6.635858 4.065347 5.083888 3.739143 1.354287 12 C 4.105269 3.018238 5.821648 2.433368 1.447445 13 C 4.055341 2.885789 4.896902 1.409355 2.495045 14 C 2.863753 3.000246 5.914128 2.449364 3.858630 15 C 3.747109 3.839687 5.656895 2.942873 5.056544 16 C 1.755019 4.203600 7.209978 2.961676 4.267190 17 C 1.729948 6.299655 9.591082 5.024803 5.914560 18 C 2.560588 6.321508 8.853118 4.119218 5.314171 19 C 8.226465 11.552919 12.341612 8.007688 9.090670 20 C 4.004634 7.603491 9.555815 4.787700 5.998851 21 C 4.728027 8.694378 10.911505 6.119734 7.005205 22 C 6.105015 9.920052 11.710624 7.000551 7.900405 23 C 6.798418 10.192401 11.298685 6.794760 7.926936 24 C 6.321955 9.281602 9.993236 5.621599 7.048363 25 C 5.002971 7.961729 9.052979 4.486400 6.034551 26 C 5.279985 2.385439 3.633930 2.362675 3.009354 27 C 6.458798 3.638645 2.355012 2.656096 3.629535 28 C 7.625608 4.093231 1.347701 4.044794 4.641415 29 C 7.854768 3.629997 2.357000 4.958126 5.122017 30 C 6.921645 2.353773 3.618482 4.807752 4.700703 31 C 5.597089 1.365809 4.075395 3.691068 3.682906 32 H 8.022084 6.959559 6.731505 4.735997 3.132042 33 H 6.825044 3.464026 4.817755 4.211076 2.141396 34 H 4.202163 4.795692 5.765993 0.975183 3.148349 35 H 2.855774 2.270711 6.238100 3.366146 4.146263 36 H 2.465134 7.208056 10.669493 6.087283 6.837015 37 H 4.452924 8.704212 11.436670 6.630512 7.276015 38 H 6.804135 10.781541 12.757096 8.026169 8.756554 39 H 7.145974 9.723142 9.834115 5.795664 7.359589 40 H 4.941514 7.344997 8.046691 3.621496 5.524857 41 H 6.616615 4.527158 2.594896 2.261664 3.733987 42 H 8.889256 4.520054 2.593330 6.000612 6.085430 43 H 7.344585 2.558531 4.520389 5.773906 5.432839 44 H 4.161883 2.311753 6.128575 3.369092 2.081802 45 H 3.523138 3.838519 6.769802 2.740149 2.043211 46 H 4.241848 4.673030 5.547662 2.586174 5.150452 47 H 3.504454 4.421809 6.632311 3.930697 5.970086 48 H 4.638301 3.520410 4.928466 3.329980 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407507 6.388597 0.000000 9 N 9.063683 11.129801 7.648874 0.000000 10 C 1.324943 1.364652 5.690093 9.805411 0.000000 11 C 2.218036 1.321875 5.637204 11.241728 2.093288 12 C 2.437765 3.611282 3.354313 9.995638 3.476989 13 C 3.305629 4.371157 2.976435 10.014218 4.269248 14 C 4.620604 5.881177 2.483869 10.070194 5.720335 15 C 5.734418 6.879151 3.188639 10.395388 6.743945 16 C 4.707788 6.420022 1.304174 8.912798 5.971350 17 C 6.006910 8.039348 2.312487 7.784776 7.330621 18 C 5.197960 7.332923 1.385092 6.880173 6.502063 19 C 8.131599 10.261341 6.502465 1.163422 8.962086 20 C 5.551575 7.795755 2.467551 5.407881 6.767779 21 C 6.475231 8.745712 3.743696 4.842451 7.654549 22 C 7.180657 9.442244 4.889064 3.517078 8.245096 23 C 7.081628 9.284343 5.102111 2.596151 8.037650 24 C 6.240004 8.388085 4.255153 3.521022 7.188828 25 C 5.421130 7.603372 2.870925 4.846649 6.511376 26 C 4.042231 4.308601 4.446134 11.366599 4.634007 27 C 4.400391 4.340157 5.229767 11.565127 4.713255 28 C 5.483672 4.902855 6.583360 12.890478 5.558104 29 C 6.181281 5.404128 7.244740 13.964939 6.257832 30 C 5.932489 5.374265 6.705889 13.810813 6.197693 31 C 4.931621 4.848930 5.367521 12.575621 5.437266 32 H 2.102944 2.154305 6.307225 9.482768 1.081130 33 H 3.245756 2.150437 6.132125 12.195004 3.153666 34 H 3.136754 4.873069 1.995284 8.164394 4.235080 35 H 5.116663 6.150712 3.325909 10.966086 6.165016 36 H 6.872517 8.934597 3.354215 7.738021 8.185318 37 H 6.866829 9.104036 4.086544 5.645287 8.080147 38 H 8.019825 10.268819 5.849387 3.494917 9.057378 39 H 6.481482 8.498518 4.892970 3.502666 7.295633 40 H 4.999760 7.061825 2.517783 5.661066 6.057827 41 H 4.178009 4.367645 4.992678 10.777822 4.484166 42 H 7.123052 6.118631 8.320395 14.970644 7.074935 43 H 6.728115 6.071731 7.453703 14.708388 6.978934 44 H 3.270906 3.998613 4.063831 10.921831 4.142444 45 H 2.510573 4.205017 2.734113 9.157713 3.752654 46 H 5.600028 6.861760 3.004953 9.668212 6.583640 47 H 6.637781 7.884466 3.487355 10.582464 7.714405 48 H 6.081835 6.880423 4.192764 11.353954 6.944482 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347274 1.560902 0.000000 14 C 4.789370 2.564190 1.573183 0.000000 15 C 5.858949 3.936652 2.566861 1.540614 0.000000 16 C 5.450386 2.972932 2.529652 1.507690 2.492851 17 C 7.220862 4.778693 4.830763 3.932082 4.708257 18 C 6.652715 4.362956 4.280181 3.685125 4.376883 19 C 10.284821 8.919031 8.930368 8.938667 9.294472 20 C 7.337540 5.325629 5.285013 4.945251 5.505828 21 C 8.346572 6.378772 6.538766 6.165816 6.802697 22 C 9.205935 7.449928 7.601236 7.362789 7.916994 23 C 9.175149 7.630367 7.629788 7.559561 7.963973 24 C 8.262772 6.772608 6.586343 6.604496 6.893128 25 C 7.300060 5.577824 5.331452 5.240885 5.582505 26 C 3.241056 2.519113 1.528205 2.548405 3.021093 27 C 3.595484 3.579878 2.542331 3.645706 3.699850 28 C 4.246427 4.715331 3.818013 4.796904 4.710266 29 C 4.585216 5.072368 4.360217 5.148671 5.158207 30 C 4.306420 4.386888 3.855358 4.438994 4.693973 31 C 3.643473 3.108951 2.564277 3.132880 3.653945 32 H 3.135951 4.463434 5.196654 6.621809 7.587620 33 H 1.080769 2.873333 3.536399 4.856427 5.871265 34 H 4.268404 2.627137 1.934517 2.542979 3.137534 35 H 4.934796 2.773249 2.174988 1.092669 2.162326 36 H 8.144375 5.735843 5.889619 4.969864 5.710501 37 H 8.618602 6.545752 6.838184 6.337057 7.084512 38 H 10.055562 8.316726 8.566742 8.297011 8.898153 39 H 8.484560 7.220510 6.920255 7.075915 7.230566 40 H 6.729523 5.082076 4.605583 4.609571 4.805454 41 H 3.862714 3.821754 2.738220 3.893446 3.849380 42 H 5.410336 6.117260 5.443422 6.201414 6.127875 43 H 4.977430 5.063131 4.699989 5.107096 5.406258 44 H 2.766647 1.091129 2.192065 2.835509 4.255811 45 H 3.325289 1.090246 2.185450 2.754721 4.194367 46 H 5.999404 4.215917 2.773697 2.168125 1.091679 47 H 6.828014 4.737524 3.522132 2.180270 1.093276 48 H 5.832547 4.259777 2.828259 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758816 6.635273 5.716770 0.000000 20 C 3.605478 2.543496 1.472415 4.244471 0.000000 21 C 4.739991 3.041687 2.509730 3.728041 1.405667 22 C 5.996026 4.422628 3.783614 2.459264 2.430314 23 C 6.343033 5.227369 4.284056 1.432732 2.811742 24 C 5.549456 4.957935 3.771887 2.460846 2.429818 25 C 4.162846 3.774348 2.491678 3.730491 1.405259 26 C 3.876211 6.263672 5.776285 10.311030 6.779810 27 C 4.903553 7.279301 6.601142 10.574748 7.415968 28 C 6.160157 8.572627 7.957316 11.920210 8.801656 29 C 6.600745 9.015210 8.588247 12.954902 9.583139 30 C 5.880928 8.223012 7.978070 12.750069 9.107336 31 C 4.529793 6.853296 6.614051 11.494412 7.765744 32 H 6.754221 7.927599 7.009408 8.735071 7.060677 33 H 5.728109 7.641381 7.205277 11.208756 8.040130 34 H 2.512998 4.260461 3.235789 7.105552 3.817638 35 H 2.123483 4.279264 4.344738 9.821035 5.712843 36 H 3.505887 1.079785 2.212417 6.628443 2.942831 37 H 4.851032 2.753404 2.735396 4.592862 2.164138 38 H 6.887003 5.087433 4.658454 2.677260 3.413850 39 H 6.187891 5.896859 4.641168 2.680514 3.412981 40 H 3.776500 4.041768 2.689429 4.604382 2.152912 41 H 4.935829 7.197930 6.344248 9.831013 6.973423 42 H 7.666967 10.083769 9.667139 13.976289 10.656426 43 H 6.514789 8.766257 8.664323 13.629487 9.868489 44 H 3.383649 5.123770 4.980971 9.829577 6.085385 45 H 2.562648 3.914046 3.504155 8.066866 4.427406 46 H 2.773462 4.833457 4.219202 8.604475 5.112962 47 H 2.706072 4.527667 4.430322 9.473044 5.615151 48 H 3.444870 5.739238 5.430044 10.269105 6.550526 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056530 9.095793 9.049582 7.933936 6.724030 27 C 8.749932 9.656569 9.412096 8.184996 7.101157 28 C 10.136338 11.045063 10.780465 9.535014 8.474065 29 C 10.879599 11.888232 11.752362 10.563537 9.421173 30 C 10.338516 11.446461 11.473128 10.378524 9.147822 31 C 8.974766 10.105389 10.189668 9.143804 7.881697 32 H 7.855983 8.274812 7.956560 7.160762 6.681184 33 H 9.078642 10.023370 10.049138 9.118312 8.074659 34 H 5.150969 6.029259 5.858535 4.725100 3.545963 35 H 6.823445 8.092378 8.418698 7.550271 6.173364 36 H 2.939044 4.264735 5.292384 5.299051 4.298817 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150587 1.084555 2.158757 3.410030 3.878070 39 H 3.876541 3.410335 2.157938 1.084567 2.150665 40 H 3.398994 3.877041 3.402012 2.146149 1.083502 41 H 8.325480 9.117194 8.739819 7.459929 6.478227 42 H 11.958563 12.956559 12.793322 11.585422 10.464631 43 H 11.051245 12.211768 12.323799 11.277220 10.013848 44 H 7.057093 8.207279 8.512233 7.725231 6.493846 45 H 5.382531 6.473505 6.758714 6.023399 4.835892 46 H 6.474204 7.459734 7.337197 6.171941 4.941970 47 H 6.820099 7.975184 8.127805 7.152625 5.839737 48 H 7.862405 8.963499 8.961276 7.839303 6.557018 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435900 1.389667 0.000000 30 C 2.450529 2.795530 2.389639 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608525 5.552691 6.370215 7.159433 7.203395 33 H 3.046373 3.482219 3.864023 3.894182 3.497780 34 H 3.210471 3.628374 5.017537 5.901056 5.656545 35 H 2.760783 4.045450 5.002272 5.054809 4.096376 36 H 7.316613 8.353889 9.641770 10.052965 9.215735 37 H 8.362580 9.194751 10.564946 11.193132 10.528471 38 H 10.075347 10.680456 12.069461 12.882072 12.394452 39 H 8.152814 8.219697 9.519491 10.642629 10.599183 40 H 5.901714 6.164516 7.518513 8.516792 8.335213 41 H 2.150438 1.081448 2.148980 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735113 3.975685 4.905543 4.957449 4.026894 45 H 3.466034 4.490315 5.710144 6.129018 5.425074 46 H 3.341352 3.693095 4.797936 5.510389 5.281690 47 H 4.030026 4.760409 5.691282 6.022918 5.463815 48 H 2.684624 3.214287 3.975766 4.304627 3.919470 31 32 33 34 35 31 C 0.000000 32 H 6.478359 0.000000 33 H 3.043897 4.167445 0.000000 34 H 4.450261 4.861953 4.851621 0.000000 35 H 2.821431 7.141199 4.800960 3.538619 0.000000 36 H 7.849384 8.732319 8.573173 5.297247 5.226279 37 H 9.144973 8.351087 9.286501 5.692263 6.842752 38 H 11.039557 9.045859 10.877628 7.055891 8.965062 39 H 9.438875 7.172360 9.364338 4.994304 8.083595 40 H 7.124834 6.295297 7.463747 2.746020 5.624411 41 H 3.373394 5.179405 4.030215 3.191448 4.534350 42 H 3.394537 7.931508 4.656368 6.953835 6.063529 43 H 2.135924 8.004476 4.045217 6.574025 4.562385 44 H 2.793726 5.177805 2.739590 3.623331 2.602756 45 H 4.102855 4.600615 3.820590 2.524057 3.065589 46 H 4.280473 7.318534 6.165949 2.697498 3.063262 47 H 4.465694 8.553281 6.812673 3.957092 2.528874 48 H 3.114184 7.831493 5.680816 3.791717 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317136 0.000000 38 H 4.726816 2.461832 0.000000 39 H 6.313654 4.961178 4.304435 0.000000 40 H 4.768527 4.301878 4.961565 2.477192 0.000000 41 H 8.273627 8.881354 10.163109 7.390569 5.495518 42 H 11.117508 12.276675 13.954812 11.624527 9.541406 43 H 9.708791 11.156307 13.127260 11.552082 9.245117 44 H 6.014410 7.080903 9.019211 8.232739 6.046744 45 H 4.819568 5.503843 7.300436 6.585280 4.514213 46 H 5.847158 6.912972 8.486587 6.394261 4.059101 47 H 5.423658 7.010772 8.907459 7.566575 5.176787 48 H 6.739568 8.146676 9.955341 8.099994 5.714608 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535914 0.000000 44 H 4.464174 5.954516 4.501022 0.000000 45 H 4.570537 7.184636 6.069118 1.775148 0.000000 46 H 3.531457 6.473051 6.116028 4.770346 4.395221 47 H 4.927672 6.944876 6.045173 4.950740 4.850771 48 H 3.565331 5.207896 4.621230 4.449632 4.754613 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319812 0.0727029 0.0650475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2301247915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1714856180 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000001 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000087 -0.000000546 -0.000000413 2 9 -0.000000077 -0.000000304 -0.000000242 3 9 0.000000530 0.000000410 0.000000287 4 8 0.000000142 0.000000123 0.000000118 5 7 -0.000000418 0.000000057 0.000000206 6 7 -0.000000368 0.000000343 0.000000251 7 7 -0.000000340 0.000000362 0.000000452 8 7 0.000000025 -0.000000146 -0.000000151 9 7 -0.000000179 0.000000423 0.000000372 10 6 -0.000000555 0.000000413 0.000000376 11 6 -0.000000417 0.000000178 0.000000229 12 6 -0.000000190 -0.000000027 -0.000000026 13 6 0.000000050 -0.000000019 -0.000000061 14 6 0.000000184 -0.000000255 -0.000000197 15 6 0.000000483 -0.000000249 -0.000000229 16 6 0.000000122 -0.000000302 -0.000000251 17 6 -0.000000079 -0.000000440 -0.000000349 18 6 -0.000000108 -0.000000228 -0.000000153 19 6 -0.000000138 0.000000285 0.000000321 20 6 -0.000000088 -0.000000084 -0.000000062 21 6 -0.000000267 -0.000000149 -0.000000146 22 6 -0.000000337 0.000000005 0.000000024 23 6 -0.000000142 0.000000181 0.000000151 24 6 0.000000020 0.000000248 0.000000149 25 6 -0.000000007 0.000000135 0.000000074 26 6 0.000000220 -0.000000036 -0.000000005 27 6 0.000000313 0.000000179 0.000000143 28 6 0.000000424 0.000000224 0.000000137 29 6 0.000000390 0.000000069 0.000000015 30 6 0.000000203 -0.000000074 -0.000000148 31 6 0.000000174 -0.000000168 -0.000000115 32 1 -0.000000607 0.000000557 0.000000505 33 1 -0.000000401 0.000000156 0.000000071 34 1 0.000000098 0.000000113 0.000000057 35 1 0.000000106 -0.000000369 -0.000000321 36 1 -0.000000203 -0.000000532 -0.000000434 37 1 -0.000000361 -0.000000308 -0.000000209 38 1 -0.000000409 -0.000000075 0.000000008 39 1 0.000000146 0.000000389 0.000000313 40 1 0.000000172 0.000000155 0.000000133 41 1 0.000000348 0.000000313 0.000000201 42 1 0.000000439 0.000000123 0.000000052 43 1 0.000000154 -0.000000205 -0.000000203 44 1 -0.000000314 -0.000000181 -0.000000128 45 1 -0.000000323 -0.000000111 -0.000000070 46 1 0.000000537 -0.000000076 -0.000000137 47 1 0.000000563 -0.000000359 -0.000000363 48 1 0.000000572 -0.000000199 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000607 RMS 0.000000274 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 0.000000021 Search for a local minimum. Step number 59 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 26 27 28 29 30 35 36 40 41 45 46 47 48 20 49 50 51 52 53 54 55 56 58 59 DE= 3.14D-11 DEPred=-1.18D-11 R=-2.65D+00 Trust test=-2.65D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00172 0.00220 0.00292 0.00396 0.00486 Eigenvalues --- 0.00693 0.00818 0.00994 0.01524 0.01540 Eigenvalues --- 0.01754 0.01861 0.01945 0.02036 0.02079 Eigenvalues --- 0.02086 0.02091 0.02109 0.02115 0.02145 Eigenvalues --- 0.02157 0.02163 0.02182 0.02196 0.02211 Eigenvalues --- 0.02222 0.02248 0.02306 0.02331 0.02375 Eigenvalues --- 0.02458 0.03028 0.03427 0.04515 0.04654 Eigenvalues --- 0.04801 0.05131 0.05241 0.05378 0.05539 Eigenvalues --- 0.05610 0.05792 0.06214 0.06891 0.07108 Eigenvalues --- 0.07665 0.07953 0.08451 0.09894 0.11806 Eigenvalues --- 0.12957 0.14509 0.15176 0.15507 0.15778 Eigenvalues --- 0.15842 0.15931 0.15963 0.15999 0.16014 Eigenvalues --- 0.16043 0.16084 0.16158 0.16745 0.17828 Eigenvalues --- 0.18288 0.18825 0.19699 0.20649 0.22020 Eigenvalues --- 0.22137 0.22692 0.22897 0.23476 0.23635 Eigenvalues --- 0.23769 0.24017 0.24455 0.24709 0.24901 Eigenvalues --- 0.25012 0.25309 0.25633 0.25836 0.26483 Eigenvalues --- 0.27186 0.28047 0.28658 0.29454 0.30140 Eigenvalues --- 0.32017 0.33088 0.33539 0.34102 0.34273 Eigenvalues --- 0.34462 0.34735 0.34975 0.35032 0.35301 Eigenvalues --- 0.35373 0.35497 0.35565 0.35584 0.35743 Eigenvalues --- 0.36001 0.36093 0.36594 0.37347 0.37993 Eigenvalues --- 0.38408 0.39440 0.40348 0.41090 0.41720 Eigenvalues --- 0.43664 0.44321 0.45007 0.45296 0.45633 Eigenvalues --- 0.45837 0.46628 0.47033 0.47480 0.47829 Eigenvalues --- 0.49216 0.49502 0.49958 0.50738 0.52104 Eigenvalues --- 0.53047 0.54740 0.55554 0.56223 0.58885 Eigenvalues --- 0.64017 0.73192 1.26598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-4.84424272D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71775797D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00000 0.00000 0.00000 0.00000 3.31651 R2 3.26913 0.00000 0.00000 0.00000 0.00000 3.26913 R3 2.58101 0.00000 0.00000 -0.00000 -0.00000 2.58100 R4 2.54678 -0.00000 0.00000 -0.00000 -0.00000 2.54678 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 -0.00000 0.00000 -0.00000 -0.00000 1.84283 R7 2.57170 -0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55923 0.00000 0.00000 -0.00000 -0.00000 2.55923 R9 2.73528 -0.00000 0.00000 -0.00000 -0.00000 2.73527 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57882 -0.00000 0.00000 0.00000 0.00000 2.57882 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.46453 -0.00000 0.00000 -0.00000 -0.00000 2.46453 R14 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.04304 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1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10197 -0.00000 0.00000 -0.00000 -0.00000 2.10197 A5 2.26482 0.00000 0.00000 0.00000 0.00000 2.26482 A6 1.78299 0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78651 -0.00000 0.00000 -0.00000 -0.00000 1.78651 A8 1.96732 0.00000 0.00000 0.00000 0.00000 1.96732 A9 2.01421 0.00000 0.00000 0.00000 0.00000 2.01421 A10 2.12105 -0.00000 0.00000 0.00000 0.00000 2.12105 A11 2.14790 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92894 -0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A14 2.21194 0.00000 0.00000 -0.00000 -0.00000 2.21194 A15 1.95501 -0.00000 0.00000 -0.00000 -0.00000 1.95501 A16 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A17 1.85699 -0.00000 0.00000 -0.00000 -0.00000 1.85699 A18 1.92397 -0.00000 0.00000 0.00000 0.00000 1.92397 A19 1.91582 0.00000 0.00000 -0.00000 -0.00000 1.91582 A20 1.90124 0.00000 0.00000 0.00000 0.00000 1.90124 A21 1.91836 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00161 D121 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D122 0.00150 0.00000 0.00000 0.00000 0.00000 0.00150 D123 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.328020D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012837 7.924344 6.660128 2 9 0 -2.047355 10.794581 2.836739 3 9 0 2.376558 9.523824 -0.064615 4 8 0 1.081047 8.395022 4.428876 5 7 0 1.118274 11.148976 5.103259 6 7 0 2.119144 10.854322 5.977010 7 7 0 2.779796 12.463114 4.512598 8 7 0 -0.512581 7.355220 6.483315 9 7 0 3.788991 4.320001 12.032118 10 6 0 3.084690 11.670571 5.580864 11 6 0 1.538755 12.101061 4.236758 12 6 0 -0.117582 10.395737 5.122929 13 6 0 -0.068500 9.165839 4.163054 14 6 0 -1.364870 8.293859 4.347393 15 6 0 -1.341896 7.065301 3.418088 16 6 0 -1.496071 7.845181 5.780783 17 6 0 -2.218981 7.247901 8.040324 18 6 0 -0.892236 7.016361 7.771538 19 6 0 2.999904 4.781362 11.312370 20 6 0 0.106392 6.451573 8.694448 21 6 0 -0.134376 6.378049 10.077388 22 6 0 0.807507 5.830394 10.936991 23 6 0 2.025057 5.346968 10.427787 24 6 0 2.280106 5.425266 9.048956 25 6 0 1.329642 5.971714 8.196306 26 6 0 0.045846 9.656484 2.720278 27 6 0 1.172538 9.349271 1.951805 28 6 0 1.280195 9.835484 0.654519 29 6 0 0.300892 10.631984 0.073376 30 6 0 -0.828029 10.946906 0.829182 31 6 0 -0.932513 10.457539 2.123321 32 1 0 4.041240 11.700796 6.083795 33 1 0 0.914550 12.485592 3.442677 34 1 0 0.968410 8.011567 5.318402 35 1 0 -2.228178 8.916150 4.099644 36 1 0 -2.765641 7.040890 8.948203 37 1 0 -1.057983 6.769537 10.490728 38 1 0 0.614188 5.780898 12.003029 39 1 0 3.220622 5.055701 8.655082 40 1 0 1.525120 6.026219 7.131977 41 1 0 1.961838 8.743147 2.375065 42 1 0 0.426967 10.992439 -0.940757 43 1 0 -1.626506 11.563828 0.433152 44 1 0 -0.946166 11.052341 4.852960 45 1 0 -0.255059 10.056688 6.149956 46 1 0 -0.444957 6.473762 3.611343 47 1 0 -2.223068 6.440139 3.585298 48 1 0 -1.332248 7.379110 2.371520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877369 0.000000 3 F 8.765049 5.440927 0.000000 4 O 4.686141 4.252021 4.810821 0.000000 5 N 5.467008 3.909465 5.561593 2.835566 0.000000 6 N 5.948836 5.217718 6.191746 3.085858 1.360883 7 N 7.665958 5.375304 5.454622 4.409322 2.199203 8 N 2.570301 5.242353 7.478326 2.800279 4.353944 9 N 9.386928 12.670364 13.244081 9.041462 10.088444 10 C 7.237324 5.885190 6.081234 4.008850 2.089727 11 C 6.635863 4.065357 5.083884 3.739134 1.354287 12 C 4.105273 3.018239 5.821648 2.433368 1.447445 13 C 4.055343 2.885789 4.896902 1.409355 2.495045 14 C 2.863753 3.000245 5.914128 2.449364 3.858630 15 C 3.747108 3.839684 5.656895 2.942873 5.056544 16 C 1.755019 4.203602 7.209977 2.961675 4.267189 17 C 1.729949 6.299658 9.591081 5.024802 5.914559 18 C 2.560588 6.321510 8.853117 4.119217 5.314167 19 C 8.226465 11.552919 12.341608 8.007686 9.090660 20 C 4.004634 7.603492 9.555813 4.787698 5.998844 21 C 4.728026 8.694381 10.911504 6.119733 7.005201 22 C 6.105014 9.920054 11.710622 7.000550 7.900400 23 C 6.798418 10.192401 11.298681 6.794757 7.926926 24 C 6.321956 9.281600 9.993230 5.621595 7.048349 25 C 5.002972 7.961728 9.052973 4.486396 6.034538 26 C 5.279988 2.385439 3.633930 2.362675 3.009357 27 C 6.458800 3.638645 2.355012 2.656095 3.629537 28 C 7.625610 4.093231 1.347701 4.044794 4.641418 29 C 7.854770 3.629997 2.357000 4.958126 5.122022 30 C 6.921648 2.353773 3.618482 4.807752 4.700709 31 C 5.597092 1.365809 4.075395 3.691068 3.682912 32 H 8.022079 6.959568 6.731517 4.735993 3.132042 33 H 6.825053 3.464038 4.817741 4.211065 2.141396 34 H 4.202162 4.795691 5.765993 0.975183 3.148345 35 H 2.855775 2.270711 6.238102 3.366146 4.146263 36 H 2.465134 7.208060 10.669492 6.087282 6.837014 37 H 4.452923 8.704216 11.436671 6.630513 7.276015 38 H 6.804135 10.781544 12.757095 8.026169 8.756551 39 H 7.145975 9.723139 9.834108 5.795659 7.359572 40 H 4.941515 7.344994 8.046684 3.621490 5.524840 41 H 6.616616 4.527158 2.594896 2.261664 3.733986 42 H 8.889258 4.520054 2.593330 6.000612 6.085436 43 H 7.344589 2.558532 4.520389 5.773905 5.432846 44 H 4.161893 2.311753 6.128572 3.369092 2.081802 45 H 3.523139 3.838517 6.769803 2.740151 2.043211 46 H 4.241849 4.673026 5.547657 2.586173 5.150450 47 H 3.504451 4.421808 6.632310 3.930697 5.970086 48 H 4.638299 3.520405 4.928468 3.329983 5.261116 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407498 6.388588 0.000000 9 N 9.063667 11.129777 7.648874 0.000000 10 C 1.324942 1.364653 5.690082 9.805386 0.000000 11 C 2.218036 1.321875 5.637198 11.241711 2.093288 12 C 2.437765 3.611281 3.354313 9.995637 3.476989 13 C 3.305631 4.371154 2.976435 10.014217 4.269247 14 C 4.620603 5.881176 2.483869 10.070195 5.720333 15 C 5.734418 6.879148 3.188641 10.395392 6.743943 16 C 4.707782 6.420018 1.304174 8.912798 5.971344 17 C 6.006902 8.039345 2.312487 7.784776 7.330612 18 C 5.197950 7.332914 1.385092 6.880173 6.502051 19 C 8.131583 10.261318 6.502465 1.163422 8.962061 20 C 5.551561 7.795741 2.467551 5.407881 6.767762 21 C 6.475220 8.745702 3.743696 4.842451 7.654535 22 C 7.180644 9.442231 4.889064 3.517078 8.245078 23 C 7.081611 9.284322 5.102111 2.596151 8.037627 24 C 6.239984 8.388059 4.255153 3.521023 7.188800 25 C 5.421111 7.603349 2.870924 4.846649 6.511351 26 C 4.042237 4.308604 4.446134 11.366597 4.634012 27 C 4.400400 4.340156 5.229766 11.565124 4.713261 28 C 5.483683 4.902858 6.583359 12.890475 5.558113 29 C 6.181291 5.404136 7.244739 13.964937 6.257844 30 C 5.932499 5.374276 6.705889 13.810812 6.197705 31 C 4.931629 4.848939 5.367521 12.575620 5.437276 32 H 2.102944 2.154305 6.307212 9.482737 1.081130 33 H 3.245756 2.150437 6.132121 12.194990 3.153666 34 H 3.136751 4.873059 1.995282 8.164394 4.235072 35 H 5.116661 6.150715 3.325909 10.966086 6.165015 36 H 6.872509 8.934594 3.354215 7.738021 8.185309 37 H 6.866822 9.104032 4.086544 5.645287 8.080138 38 H 8.019814 10.268808 5.849387 3.494917 9.057363 39 H 6.481460 8.498486 4.892970 3.502666 7.295601 40 H 4.999739 7.061797 2.517783 5.661066 6.057799 41 H 4.178016 4.367637 4.992676 10.777819 4.484168 42 H 7.123064 6.118641 8.320394 14.970641 7.074948 43 H 6.728124 6.071746 7.453703 14.708387 6.978947 44 H 3.270906 3.998614 4.063836 10.921832 4.142444 45 H 2.510571 4.205017 2.734114 9.157715 3.752653 46 H 5.600027 6.861751 3.004957 9.668219 6.583635 47 H 6.637779 7.884464 3.487355 10.582467 7.714402 48 H 6.081839 6.880422 4.192766 11.353959 6.944484 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347271 1.560902 0.000000 14 C 4.789369 2.564190 1.573183 0.000000 15 C 5.858946 3.936652 2.566860 1.540614 0.000000 16 C 5.450385 2.972934 2.529653 1.507691 2.492851 17 C 7.220863 4.778697 4.830764 3.932082 4.708257 18 C 6.652711 4.362957 4.280181 3.685126 4.376884 19 C 10.284805 8.919030 8.930367 8.938668 9.294476 20 C 7.337531 5.325630 5.285012 4.945251 5.505830 21 C 8.346568 6.378775 6.538766 6.165816 6.802698 22 C 9.205927 7.449930 7.601237 7.362790 7.916996 23 C 9.175135 7.630366 7.629787 7.559561 7.963976 24 C 8.262753 6.772604 6.586340 6.604496 6.893133 25 C 7.300043 5.577820 5.331450 5.240885 5.582509 26 C 3.241056 2.519114 1.528205 2.548405 3.021092 27 C 3.595479 3.579878 2.542331 3.645707 3.699849 28 C 4.246426 4.715332 3.818013 4.796905 4.710264 29 C 4.585220 5.072368 4.360217 5.148671 5.158205 30 C 4.306428 4.386888 3.855358 4.438994 4.693970 31 C 3.643480 3.108951 2.564277 3.132880 3.653943 32 H 3.135951 4.463434 5.196654 6.621807 7.587618 33 H 1.080769 2.873333 3.536395 4.856428 5.871261 34 H 4.268396 2.627138 1.934517 2.542978 3.137534 35 H 4.934799 2.773248 2.174988 1.092669 2.162326 36 H 8.144376 5.735846 5.889620 4.969864 5.710501 37 H 8.618604 6.545757 6.838186 6.337057 7.084512 38 H 10.055558 8.316730 8.566743 8.297011 8.898155 39 H 8.484536 7.220505 6.920251 7.075916 7.230571 40 H 6.729501 5.082070 4.605578 4.609571 4.805459 41 H 3.862705 3.821754 2.738221 3.893447 3.849380 42 H 5.410340 6.117260 5.443422 6.201414 6.127872 43 H 4.977441 5.063131 4.699989 5.107096 5.406255 44 H 2.766649 1.091129 2.192066 2.835512 4.255813 45 H 3.325290 1.090246 2.185450 2.754719 4.194366 46 H 5.999396 4.215917 2.773696 2.168125 1.091679 47 H 6.828013 4.737524 3.522132 2.180269 1.093276 48 H 5.832546 4.259777 2.828260 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758817 6.635273 5.716770 0.000000 20 C 3.605478 2.543496 1.472415 4.244471 0.000000 21 C 4.739991 3.041686 2.509729 3.728042 1.405667 22 C 5.996026 4.422627 3.783614 2.459265 2.430314 23 C 6.343033 5.227369 4.284056 1.432732 2.811743 24 C 5.549456 4.957935 3.771887 2.460846 2.429818 25 C 4.162846 3.774349 2.491678 3.730492 1.405259 26 C 3.876211 6.263673 5.776285 10.311028 6.779809 27 C 4.903553 7.279301 6.601141 10.574745 7.415966 28 C 6.160157 8.572627 7.957315 11.920206 8.801654 29 C 6.600745 9.015211 8.588247 12.954899 9.583138 30 C 5.880929 8.223014 7.978071 12.750068 9.107336 31 C 4.529794 6.853298 6.614052 11.494412 7.765744 32 H 6.754213 7.927587 7.009393 8.735040 7.060656 33 H 5.728110 7.641387 7.205276 11.208743 8.040124 34 H 2.512996 4.260459 3.235787 7.105550 3.817636 35 H 2.123483 4.279264 4.344738 9.821035 5.712843 36 H 3.505887 1.079785 2.212417 6.628443 2.942831 37 H 4.851033 2.753403 2.735395 4.592862 2.164138 38 H 6.887003 5.087433 4.658454 2.677260 3.413850 39 H 6.187891 5.896859 4.641168 2.680514 3.412981 40 H 3.776500 4.041768 2.689429 4.604382 2.152912 41 H 4.935828 7.197929 6.344246 9.831009 6.973420 42 H 7.666968 10.083770 9.667139 13.976287 10.656425 43 H 6.514791 8.766260 8.664324 13.629486 9.868489 44 H 3.383656 5.123780 4.980978 9.829579 6.085390 45 H 2.562648 3.914048 3.504156 8.066868 4.427407 46 H 2.773464 4.833459 4.219205 8.604481 5.112967 47 H 2.706071 4.527665 4.430322 9.473047 5.615151 48 H 3.444870 5.739238 5.430045 10.269110 6.550528 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405496 0.000000 24 C 2.791986 2.428447 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056531 9.095793 9.049580 7.933932 6.724027 27 C 8.749931 9.656568 9.412093 8.184991 7.101152 28 C 10.136337 11.045062 10.780462 9.535010 8.474061 29 C 10.879599 11.888231 11.752360 10.563533 9.421169 30 C 10.338517 11.446461 11.473127 10.378521 9.147819 31 C 8.974767 10.105390 10.189667 9.143801 7.881695 32 H 7.855965 8.274790 7.956531 7.160729 6.681155 33 H 9.078641 10.023366 10.049127 9.118295 8.074645 34 H 5.150968 6.029258 5.858534 4.725096 3.545958 35 H 6.823445 8.092378 8.418698 7.550270 6.173364 36 H 2.939043 4.264734 5.292384 5.299052 4.298817 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150588 1.084555 2.158757 3.410030 3.878070 39 H 3.876540 3.410335 2.157938 1.084567 2.150665 40 H 3.398993 3.877041 3.402011 2.146149 1.083502 41 H 8.325479 9.117192 8.739815 7.459923 6.478222 42 H 11.958563 12.956558 12.793320 11.585417 10.464627 43 H 11.051247 12.211769 12.323798 11.277217 10.013846 44 H 7.057101 8.207285 8.512235 7.725230 6.493846 45 H 5.382535 6.473508 6.758716 6.023399 4.835890 46 H 6.474208 7.459739 7.337203 6.171948 4.941977 47 H 6.820097 7.975184 8.127807 7.152629 5.839740 48 H 7.862406 8.963502 8.961280 7.839308 6.557023 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389584 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608532 5.552698 6.370227 7.159448 7.203408 33 H 3.046368 3.482207 3.864013 3.894178 3.497784 34 H 3.210470 3.628374 5.017537 5.901055 5.656545 35 H 2.760784 4.045451 5.002274 5.054811 4.096378 36 H 7.316614 8.353889 9.641771 10.052967 9.215737 37 H 8.362583 9.194752 10.564947 11.193134 10.528474 38 H 10.075348 10.680456 12.069462 12.882073 12.394454 39 H 8.152809 8.219691 9.519484 10.642623 10.599178 40 H 5.901709 6.164510 7.518507 8.516787 8.335209 41 H 2.150438 1.081449 2.148980 3.409431 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735111 3.975682 4.905540 4.957446 4.026892 45 H 3.466034 4.490316 5.710145 6.129018 5.425073 46 H 3.341348 3.693090 4.797930 5.510382 5.281684 47 H 4.030026 4.760409 5.691282 6.022918 5.463814 48 H 2.684624 3.214288 3.975767 4.304625 3.919466 31 32 33 34 35 31 C 0.000000 32 H 6.478368 0.000000 33 H 3.043902 4.167445 0.000000 34 H 4.450261 4.861946 4.851612 0.000000 35 H 2.821432 7.141198 4.800965 3.538617 0.000000 36 H 7.849386 8.732307 8.573180 5.297245 5.226279 37 H 9.144976 8.351074 9.286506 5.692264 6.842752 38 H 11.039559 9.045839 10.877627 7.055891 8.965062 39 H 9.438871 7.172322 9.364315 4.994300 8.083594 40 H 7.124830 6.295266 7.463728 2.746014 5.624411 41 H 3.373394 5.179409 4.030199 3.191448 4.534351 42 H 3.394537 7.931524 4.656365 6.953835 6.063531 43 H 2.135924 8.004491 4.045226 6.574025 4.562386 44 H 2.793725 5.177805 2.739593 3.623333 2.602759 45 H 4.102854 4.600614 3.820591 2.524059 3.065584 46 H 4.280468 7.318529 6.165940 2.697499 3.063262 47 H 4.465693 8.553277 6.812672 3.957091 2.528875 48 H 3.114180 7.831495 5.680813 3.791720 2.480240 36 37 38 39 40 36 H 0.000000 37 H 2.317134 0.000000 38 H 4.726815 2.461832 0.000000 39 H 6.313654 4.961178 4.304435 0.000000 40 H 4.768528 4.301877 4.961565 2.477192 0.000000 41 H 8.273626 8.881354 10.163109 7.390562 5.495511 42 H 11.117509 12.276678 13.954813 11.624521 9.541400 43 H 9.708794 11.156311 13.127263 11.552077 9.245113 44 H 6.014420 7.080914 9.019218 8.232736 6.046741 45 H 4.819570 5.503849 7.300441 6.585277 4.514209 46 H 5.847160 6.912975 8.486592 6.394268 4.059109 47 H 5.423656 7.010770 8.907458 7.566580 5.176792 48 H 6.739567 8.146676 9.955343 8.100000 5.714615 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464172 5.954513 4.501020 0.000000 45 H 4.570539 7.184636 6.069117 1.775148 0.000000 46 H 3.531453 6.473045 6.116022 4.770347 4.395222 47 H 4.927673 6.944876 6.045172 4.950743 4.850769 48 H 3.565335 5.207894 4.621225 4.449632 4.754612 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319811 0.0727030 0.0650476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2302715840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1716324106 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000001 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000121 -0.000000583 -0.000000471 2 9 -0.000000044 -0.000000313 -0.000000252 3 9 0.000000541 0.000000416 0.000000286 4 8 0.000000158 0.000000174 0.000000066 5 7 -0.000000299 0.000000093 0.000000321 6 7 -0.000000632 0.000000237 0.000000144 7 7 -0.000000512 0.000000278 0.000000633 8 7 0.000000074 -0.000000110 -0.000000214 9 7 -0.000000201 0.000000434 0.000000351 10 6 -0.000000228 0.000000633 0.000000202 11 6 -0.000000372 0.000000250 0.000000034 12 6 -0.000000245 -0.000000154 -0.000000071 13 6 -0.000000036 -0.000000040 -0.000000088 14 6 0.000000229 -0.000000168 -0.000000235 15 6 0.000000429 -0.000000230 -0.000000223 16 6 -0.000000054 -0.000000273 -0.000000271 17 6 -0.000000282 -0.000000390 -0.000000288 18 6 -0.000000120 -0.000000220 -0.000000198 19 6 -0.000000370 0.000000432 0.000000105 20 6 -0.000000106 -0.000000087 0.000000007 21 6 -0.000000215 -0.000000179 0.000000089 22 6 -0.000000108 -0.000000110 -0.000000065 23 6 -0.000000166 0.000000162 0.000000223 24 6 0.000000050 0.000000204 0.000000443 25 6 0.000000144 0.000000053 0.000000047 26 6 0.000000212 0.000000029 0.000000040 27 6 0.000000266 0.000000208 0.000000108 28 6 0.000000376 0.000000215 0.000000180 29 6 0.000000402 0.000000075 0.000000022 30 6 0.000000206 -0.000000097 -0.000000139 31 6 0.000000240 -0.000000189 -0.000000106 32 1 -0.000000638 0.000000548 0.000000527 33 1 -0.000000330 0.000000114 0.000000194 34 1 0.000000134 0.000000080 0.000000151 35 1 0.000000133 -0.000000418 -0.000000297 36 1 -0.000000188 -0.000000528 -0.000000452 37 1 -0.000000351 -0.000000295 -0.000000233 38 1 -0.000000417 -0.000000036 -0.000000107 39 1 0.000000084 0.000000401 0.000000288 40 1 0.000000162 0.000000157 0.000000061 41 1 0.000000335 0.000000317 0.000000202 42 1 0.000000423 0.000000120 0.000000070 43 1 0.000000166 -0.000000206 -0.000000211 44 1 -0.000000308 -0.000000222 -0.000000136 45 1 -0.000000340 -0.000000099 -0.000000035 46 1 0.000000527 -0.000000084 -0.000000126 47 1 0.000000575 -0.000000373 -0.000000386 48 1 0.000000574 -0.000000227 -0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000638 RMS 0.000000282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000047 Search for a local minimum. Step number 60 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 24 26 27 28 29 30 31 33 34 35 36 39 40 41 45 46 47 48 20 49 50 51 52 53 54 55 56 58 60 DE= -1.68D-11 DEPred=-1.33D-12 R= 1.27D+01 Trust test= 1.27D+01 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00170 0.00230 0.00294 0.00325 0.00418 Eigenvalues --- 0.00796 0.00868 0.01018 0.01536 0.01573 Eigenvalues --- 0.01746 0.01873 0.01958 0.02046 0.02068 Eigenvalues --- 0.02085 0.02087 0.02114 0.02123 0.02150 Eigenvalues --- 0.02162 0.02165 0.02181 0.02197 0.02210 Eigenvalues --- 0.02218 0.02248 0.02310 0.02372 0.02450 Eigenvalues --- 0.02527 0.03229 0.03496 0.04494 0.04639 Eigenvalues --- 0.04764 0.05100 0.05268 0.05365 0.05536 Eigenvalues --- 0.05594 0.05769 0.06199 0.06957 0.07151 Eigenvalues --- 0.07672 0.07944 0.08230 0.09770 0.11886 Eigenvalues --- 0.13202 0.14365 0.14741 0.15141 0.15703 Eigenvalues --- 0.15890 0.15914 0.15972 0.16010 0.16016 Eigenvalues --- 0.16043 0.16084 0.16160 0.16694 0.17233 Eigenvalues --- 0.18563 0.19375 0.19669 0.20891 0.21997 Eigenvalues --- 0.22109 0.22822 0.22946 0.23317 0.23567 Eigenvalues --- 0.23698 0.24081 0.24219 0.24610 0.24720 Eigenvalues --- 0.24885 0.25086 0.25473 0.26105 0.26372 Eigenvalues --- 0.26586 0.27876 0.28528 0.28587 0.29701 Eigenvalues --- 0.31822 0.32297 0.33353 0.34110 0.34117 Eigenvalues --- 0.34462 0.34689 0.34988 0.35097 0.35330 Eigenvalues --- 0.35386 0.35496 0.35536 0.35714 0.35732 Eigenvalues --- 0.36014 0.36195 0.36804 0.37440 0.37895 Eigenvalues --- 0.38447 0.39086 0.39889 0.40554 0.41799 Eigenvalues --- 0.43214 0.44163 0.44895 0.45109 0.45386 Eigenvalues --- 0.45945 0.46629 0.47050 0.47602 0.47772 Eigenvalues --- 0.48294 0.49698 0.50438 0.51264 0.52107 Eigenvalues --- 0.52385 0.55171 0.55472 0.56250 0.60259 Eigenvalues --- 0.63680 0.72576 1.25660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.17383085D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.69687814D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 -0.00000 0.00000 -0.00000 -0.00000 3.31650 R2 3.26913 -0.00000 0.00000 -0.00000 -0.00000 3.26913 R3 2.58100 0.00000 0.00000 0.00000 0.00000 2.58101 R4 2.54678 -0.00000 0.00000 -0.00000 -0.00000 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84283 0.00000 0.00000 0.00000 0.00000 1.84283 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55923 0.00000 0.00000 0.00000 0.00000 2.55923 R9 2.73527 0.00000 0.00000 0.00000 0.00000 2.73528 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.46453 -0.00000 0.00000 0.00000 0.00000 2.46453 R14 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R18 2.94968 -0.00000 0.00000 -0.00000 -0.00000 2.94968 R19 2.06194 -0.00000 0.00000 0.00000 0.00000 2.06194 R20 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R21 2.97288 -0.00000 0.00000 -0.00000 -0.00000 2.97288 R22 2.88789 -0.00000 0.00000 -0.00000 -0.00000 2.88789 R23 2.91134 0.00000 0.00000 -0.00000 -0.00000 2.91134 R24 2.84912 -0.00000 0.00000 -0.00000 -0.00000 2.84912 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78246 0.00000 0.00000 0.00000 0.00000 2.78246 R32 2.70747 -0.00000 0.00000 -0.00000 -0.00000 2.70747 R33 2.65633 0.00000 0.00000 0.00000 0.00000 2.65633 R34 2.65555 0.00000 0.00000 0.00000 0.00000 2.65555 R35 2.62256 -0.00000 0.00000 -0.00000 -0.00000 2.62256 R36 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05030 R37 2.65600 -0.00000 0.00000 -0.00000 -0.00000 2.65600 R38 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R39 2.65394 -0.00000 0.00000 -0.00000 -0.00000 2.65394 R40 2.62461 -0.00000 0.00000 0.00000 0.00000 2.62461 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 R43 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R44 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63539 -0.00000 0.00000 -0.00000 -0.00000 2.63539 R49 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00000 0.00000 1.55631 A2 1.86805 0.00000 0.00000 0.00000 0.00000 1.86805 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10197 0.00000 0.00000 0.00000 0.00000 2.10197 A5 2.26482 0.00000 0.00000 -0.00000 -0.00000 2.26482 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78651 0.00000 0.00000 0.00000 0.00000 1.78651 A8 1.96732 -0.00000 0.00000 -0.00000 -0.00000 1.96732 A9 2.01421 -0.00000 0.00000 -0.00000 -0.00000 2.01421 A10 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14790 A12 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A13 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A14 2.21194 0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95501 0.00000 0.00000 0.00000 0.00000 1.95501 A16 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A17 1.85699 -0.00000 0.00000 0.00000 0.00000 1.85699 A18 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A19 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A20 1.90124 0.00000 0.00000 0.00000 0.00000 1.90124 A21 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0.00000 0.00000 -0.00000 -0.00000 0.02069 D103 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D104 3.12810 -0.00000 0.00000 -0.00000 -0.00000 3.12810 D105 -0.02575 -0.00000 0.00000 0.00000 0.00000 -0.02575 D106 3.10602 -0.00000 0.00000 0.00000 0.00000 3.10602 D107 -3.13252 -0.00000 0.00000 0.00000 0.00000 -3.13252 D108 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00229 -0.00000 0.00000 -0.00000 -0.00000 0.00229 D111 0.01289 -0.00000 0.00000 -0.00000 -0.00000 0.01289 D112 -3.12686 0.00000 0.00000 -0.00000 -0.00000 -3.12686 D113 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D115 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D116 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D119 -3.13997 0.00000 0.00000 -0.00000 -0.00000 -3.13997 D120 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D121 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D122 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00150 D123 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.197831D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012828 7.924363 6.660134 2 9 0 -2.047353 10.794575 2.836737 3 9 0 2.376567 9.523827 -0.064610 4 8 0 1.081054 8.395027 4.428880 5 7 0 1.118267 11.148988 5.103252 6 7 0 2.119146 10.854342 5.976995 7 7 0 2.779769 12.463148 4.512586 8 7 0 -0.512578 7.355215 6.483316 9 7 0 3.788978 4.319967 12.032112 10 6 0 3.084679 11.670605 5.580846 11 6 0 1.538730 12.101082 4.236753 12 6 0 -0.117583 10.395737 5.122929 13 6 0 -0.068496 9.165839 4.163056 14 6 0 -1.364863 8.293856 4.347394 15 6 0 -1.341883 7.065293 3.418095 16 6 0 -1.496067 7.845183 5.780785 17 6 0 -2.218975 7.247919 8.040331 18 6 0 -0.892234 7.016366 7.771542 19 6 0 2.999893 4.781334 11.312366 20 6 0 0.106391 6.451570 8.694450 21 6 0 -0.134367 6.378063 10.077393 22 6 0 0.807512 5.830400 10.936993 23 6 0 2.025049 5.346947 10.427786 24 6 0 2.280090 5.425228 9.048952 25 6 0 1.329630 5.971685 8.196303 26 6 0 0.045851 9.656483 2.720280 27 6 0 1.172545 9.349273 1.951808 28 6 0 1.280202 9.835484 0.654523 29 6 0 0.300898 10.631981 0.073378 30 6 0 -0.828025 10.946900 0.829181 31 6 0 -0.932510 10.457535 2.123322 32 1 0 4.041232 11.700838 6.083771 33 1 0 0.914515 12.485610 3.442678 34 1 0 0.968416 8.011569 5.318405 35 1 0 -2.228172 8.916143 4.099640 36 1 0 -2.765634 7.040916 8.948213 37 1 0 -1.057965 6.769573 10.490735 38 1 0 0.614200 5.780918 12.003033 39 1 0 3.220597 5.055643 8.655074 40 1 0 1.525100 6.026175 7.131972 41 1 0 1.961846 8.743151 2.375070 42 1 0 0.426972 10.992435 -0.940756 43 1 0 -1.626504 11.563819 0.433150 44 1 0 -0.946173 11.052333 4.852963 45 1 0 -0.255052 10.056688 6.149957 46 1 0 -0.444946 6.473755 3.611357 47 1 0 -2.223056 6.440131 3.585302 48 1 0 -1.332229 7.379098 2.371525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877358 0.000000 3 F 8.765047 5.440927 0.000000 4 O 4.686138 4.252021 4.810821 0.000000 5 N 5.466995 3.909456 5.561588 2.835571 0.000000 6 N 5.948833 5.217711 6.191730 3.085859 1.360883 7 N 7.665945 5.375287 5.454622 4.409337 2.199203 8 N 2.570300 5.242353 7.478327 2.800282 4.353957 9 N 9.386926 12.670368 13.244083 9.041465 10.088475 10 C 7.237319 5.885178 6.081220 4.008859 2.089727 11 C 6.635846 4.065341 5.083890 3.739148 1.354287 12 C 4.105257 3.018238 5.821647 2.433367 1.447446 13 C 4.055337 2.885789 4.896902 1.409355 2.495046 14 C 2.863753 3.000246 5.914128 2.449365 3.858631 15 C 3.747116 3.839688 5.656898 2.942873 5.056546 16 C 1.755018 4.203599 7.209978 2.961677 4.267191 17 C 1.729948 6.299652 9.591081 5.024801 5.914555 18 C 2.560587 6.321508 8.853117 4.119218 5.314174 19 C 8.226464 11.552924 12.341611 8.007689 9.090689 20 C 4.004633 7.603493 9.555814 4.787700 5.998860 21 C 4.728027 8.694377 10.911500 6.119729 7.005205 22 C 6.105015 9.920052 11.710619 7.000548 7.900410 23 C 6.798417 10.192405 11.298683 6.794761 7.926953 24 C 6.321954 9.281609 9.993239 5.621606 7.048391 25 C 5.002970 7.961736 9.052982 4.486407 6.034576 26 C 5.279982 2.385439 3.633930 2.362675 3.009352 27 C 6.458796 3.638645 2.355012 2.656095 3.629534 28 C 7.625606 4.093231 1.347701 4.044793 4.641412 29 C 7.854766 3.629997 2.357000 4.958126 5.122014 30 C 6.921641 2.353773 3.618482 4.807752 4.700699 31 C 5.597085 1.365809 4.075395 3.691068 3.682903 32 H 8.022078 6.959556 6.731498 4.736001 3.132041 33 H 6.825030 3.464019 4.817761 4.211081 2.141396 34 H 4.202160 4.795692 5.765992 0.975183 3.148356 35 H 2.855774 2.270711 6.238099 3.366146 4.146262 36 H 2.465134 7.208052 10.669491 6.087281 6.837007 37 H 4.452924 8.704207 11.436662 6.630504 7.276004 38 H 6.804135 10.781540 12.757088 8.026164 8.756554 39 H 7.145973 9.723152 9.834121 5.795674 7.359626 40 H 4.941512 7.345005 8.046698 3.621511 5.524892 41 H 6.616614 4.527158 2.594896 2.261664 3.733986 42 H 8.889253 4.520054 2.593330 6.000612 6.085427 43 H 7.344581 2.558532 4.520388 5.773905 5.432836 44 H 4.161867 2.311753 6.128576 3.369091 2.081802 45 H 3.523127 3.838521 6.769800 2.740147 2.043212 46 H 4.241854 4.673032 5.547667 2.586175 5.150455 47 H 3.504466 4.421810 6.632312 3.930698 5.970088 48 H 4.638307 3.520413 4.928467 3.329979 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407519 6.388608 0.000000 9 N 9.063710 11.129833 7.648873 0.000000 10 C 1.324943 1.364652 5.690106 9.805445 0.000000 11 C 2.218036 1.321875 5.637213 11.241753 2.093288 12 C 2.437766 3.611282 3.354317 9.995649 3.476990 13 C 3.305630 4.371159 2.976437 10.014221 4.269250 14 C 4.620607 5.881179 2.483868 10.070192 5.720338 15 C 5.734421 6.879154 3.188634 10.395376 6.743948 16 C 4.707792 6.420024 1.304174 8.912797 5.971354 17 C 6.006907 8.039344 2.312487 7.784775 7.330619 18 C 5.197967 7.332928 1.385092 6.880172 6.502071 19 C 8.131625 10.261371 6.502464 1.163422 8.962118 20 C 5.551589 7.795768 2.467551 5.407880 6.767795 21 C 6.475234 8.745715 3.743696 4.842450 7.654554 22 C 7.180666 9.442254 4.889063 3.517077 8.245107 23 C 7.081652 9.284369 5.102111 2.596151 8.037679 24 C 6.240040 8.388124 4.255154 3.521021 7.188870 25 C 5.421163 7.603406 2.870925 4.846648 6.511413 26 C 4.042228 4.308601 4.446135 11.366601 4.634005 27 C 4.400388 4.340158 5.229768 11.565127 4.713253 28 C 5.483667 4.902853 6.583360 12.890478 5.558099 29 C 6.181276 5.404123 7.244740 13.964940 6.257826 30 C 5.932484 5.374259 6.705890 13.810816 6.197687 31 C 4.931618 4.848926 5.367521 12.575624 5.437262 32 H 2.102944 2.154305 6.307239 9.482808 1.081130 33 H 3.245756 2.150437 6.132131 12.195025 3.153666 34 H 3.136762 4.873079 1.995285 8.164396 4.235090 35 H 5.116664 6.150711 3.325909 10.966086 6.165016 36 H 6.872512 8.934589 3.354215 7.738019 8.185313 37 H 6.866820 9.104025 4.086542 5.645287 8.080138 38 H 8.019827 10.268821 5.849386 3.494916 9.057382 39 H 6.481529 8.498569 4.892971 3.502665 7.295689 40 H 4.999805 7.061869 2.517784 5.661065 6.057876 41 H 4.178006 4.367648 4.992678 10.777821 4.484165 42 H 7.123047 6.118626 8.320395 14.970645 7.074928 43 H 6.728110 6.071724 7.453703 14.708391 6.978927 44 H 3.270906 3.998612 4.063833 10.921841 4.142444 45 H 2.510574 4.205017 2.734118 9.157723 3.752655 46 H 5.600031 6.861765 3.004945 9.668197 6.583645 47 H 6.637784 7.884469 3.487349 10.582451 7.714409 48 H 6.081835 6.880424 4.192759 11.353942 6.944483 11 12 13 14 15 11 C 0.000000 12 C 2.537102 0.000000 13 C 3.347277 1.560901 0.000000 14 C 4.789371 2.564189 1.573183 0.000000 15 C 5.858951 3.936651 2.566861 1.540614 0.000000 16 C 5.450387 2.972931 2.529652 1.507690 2.492851 17 C 7.220855 4.778686 4.830760 3.932083 4.708260 18 C 6.652718 4.362955 4.280181 3.685125 4.376880 19 C 10.284844 8.919041 8.930371 8.938665 9.294461 20 C 7.337550 5.325633 5.285014 4.945250 5.505822 21 C 8.346573 6.378769 6.538763 6.165815 6.802693 22 C 9.205942 7.449929 7.601235 7.362788 7.916988 23 C 9.175169 7.630376 7.629790 7.559559 7.963963 24 C 8.262803 6.772625 6.586350 6.604495 6.893116 25 C 7.300088 5.577839 5.331459 5.240885 5.582494 26 C 3.241056 2.519113 1.528205 2.548405 3.021095 27 C 3.595486 3.579878 2.542331 3.645707 3.699852 28 C 4.246428 4.715331 3.818013 4.796904 4.710268 29 C 4.585214 5.072367 4.360217 5.148671 5.158209 30 C 4.306416 4.386888 3.855358 4.438994 4.693975 31 C 3.643469 3.108950 2.564277 3.132880 3.653947 32 H 3.135951 4.463435 5.196655 6.621812 7.587624 33 H 1.080769 2.873333 3.536402 4.856427 5.871267 34 H 4.268413 2.627139 1.934517 2.542979 3.137531 35 H 4.934795 2.773249 2.174988 1.092669 2.162326 36 H 8.144365 5.735834 5.889616 4.969864 5.710505 37 H 8.618591 6.545741 6.838177 6.337055 7.084511 38 H 10.055563 8.316723 8.566738 8.297009 8.898149 39 H 8.484601 7.220533 6.920265 7.075915 7.230551 40 H 6.729560 5.082099 4.605594 4.609570 4.805439 41 H 3.862718 3.821753 2.738220 3.893446 3.849381 42 H 5.410333 6.117260 5.443422 6.201414 6.127876 43 H 4.977425 5.063131 4.699989 5.107096 5.406260 44 H 2.766646 1.091129 2.192065 2.835507 4.255810 45 H 3.325290 1.090246 2.185449 2.754722 4.194367 46 H 5.999408 4.215917 2.773698 2.168125 1.091679 47 H 6.828016 4.737524 3.522132 2.180270 1.093276 48 H 5.832548 4.259777 2.828259 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758816 6.635272 5.716769 0.000000 20 C 3.605478 2.543496 1.472415 4.244470 0.000000 21 C 4.739991 3.041688 2.509730 3.728041 1.405667 22 C 5.996025 4.422628 3.783614 2.459264 2.430314 23 C 6.343033 5.227368 4.284055 1.432732 2.811742 24 C 5.549456 4.957934 3.771887 2.460845 2.429818 25 C 4.162846 3.774348 2.491678 3.730491 1.405259 26 C 3.876211 6.263670 5.776284 10.311032 6.779811 27 C 4.903554 7.279300 6.601141 10.574749 7.415968 28 C 6.160157 8.572625 7.957315 11.920210 8.801655 29 C 6.600744 9.015209 8.588246 12.954903 9.583139 30 C 5.880928 8.223010 7.978070 12.750072 9.107337 31 C 4.529792 6.853294 6.614050 11.494415 7.765745 32 H 6.754226 7.927598 7.009418 8.735109 7.060696 33 H 5.728108 7.641373 7.205278 11.208776 8.040137 34 H 2.512998 4.260459 3.235788 7.105553 3.817638 35 H 2.123483 4.279264 4.344738 9.821035 5.712844 36 H 3.505887 1.079785 2.212417 6.628441 2.942831 37 H 4.851031 2.753405 2.735395 4.592862 2.164137 38 H 6.887002 5.087434 4.658454 2.677260 3.413849 39 H 6.187891 5.896857 4.641168 2.680514 3.412981 40 H 3.776500 4.041767 2.689429 4.604382 2.152912 41 H 4.935829 7.197928 6.344247 9.831012 6.973422 42 H 7.666967 10.083767 9.667138 13.976290 10.656426 43 H 6.514789 8.766255 8.664322 13.629490 9.868490 44 H 3.383645 5.123760 4.980969 9.829586 6.085387 45 H 2.562648 3.914038 3.504154 8.066876 4.427410 46 H 2.773461 4.833459 4.219197 8.604460 5.112954 47 H 2.706073 4.527674 4.430320 9.473032 5.615145 48 H 3.444870 5.739241 5.430041 10.269094 6.550520 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791987 2.428446 1.404406 0.000000 25 C 2.418043 2.793555 2.419384 1.388884 0.000000 26 C 8.056527 9.095791 9.049584 7.933942 6.724036 27 C 8.749928 9.656566 9.412097 8.185000 7.101161 28 C 10.136334 11.045060 10.780465 9.535019 8.474069 29 C 10.879596 11.888229 11.752363 10.563542 9.421177 30 C 10.338514 11.446459 11.473130 10.378530 9.147827 31 C 8.974763 10.105388 10.189671 9.143810 7.881703 32 H 7.855990 8.274827 7.956594 7.160810 6.681226 33 H 9.078641 10.023374 10.049155 9.118339 8.074683 34 H 5.150965 6.029256 5.858537 4.725106 3.545970 35 H 6.823445 8.092379 8.418698 7.550272 6.173365 36 H 2.939046 4.264736 5.292383 5.299050 4.298815 37 H 1.084972 2.135695 3.395998 3.876675 3.406120 38 H 2.150587 1.084555 2.158757 3.410029 3.878070 39 H 3.876541 3.410334 2.157938 1.084567 2.150665 40 H 3.398994 3.877041 3.402012 2.146149 1.083503 41 H 8.325475 9.117189 8.739818 7.459933 6.478231 42 H 11.958559 12.956556 12.793323 11.585426 10.464634 43 H 11.051243 12.211767 12.323802 11.277226 10.013853 44 H 7.057089 8.207279 8.512241 7.725245 6.493858 45 H 5.382527 6.473505 6.758723 6.023416 4.835908 46 H 6.474198 7.459725 7.337184 6.171925 4.941955 47 H 6.820097 7.975180 8.127794 7.152610 5.839722 48 H 7.862401 8.963493 8.961266 7.839291 6.557007 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435900 1.389667 0.000000 30 C 2.450529 2.795530 2.389639 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608523 5.552687 6.370209 7.159426 7.203388 33 H 3.046375 3.482224 3.864028 3.894182 3.497777 34 H 3.210471 3.628374 5.017537 5.901055 5.656545 35 H 2.760782 4.045449 5.002271 5.054808 4.096375 36 H 7.316610 8.353888 9.641769 10.052963 9.215732 37 H 8.362573 9.194743 10.564938 11.193125 10.528465 38 H 10.075342 10.680451 12.069455 12.882067 12.394449 39 H 8.152823 8.219705 9.519498 10.642636 10.599192 40 H 5.901723 6.164525 7.518521 8.516800 8.335221 41 H 2.150438 1.081448 2.148979 3.409430 3.876811 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735113 3.975685 4.905545 4.957450 4.026896 45 H 3.466034 4.490314 5.710143 6.129018 5.425075 46 H 3.341355 3.693099 4.797940 5.510392 5.281693 47 H 4.030027 4.760411 5.691284 6.022920 5.463816 48 H 2.684626 3.214287 3.975768 4.304629 3.919472 31 32 33 34 35 31 C 0.000000 32 H 6.478354 0.000000 33 H 3.043894 4.167445 0.000000 34 H 4.450262 4.861963 4.851629 0.000000 35 H 2.821430 7.141200 4.800956 3.538618 0.000000 36 H 7.849380 8.732315 8.573162 5.297245 5.226280 37 H 9.144967 8.351079 9.286488 5.692255 6.842751 38 H 11.039554 9.045864 10.877627 7.055886 8.965062 39 H 9.438884 7.172424 9.364374 4.994314 8.083596 40 H 7.124842 6.295350 7.463780 2.746035 5.624412 41 H 3.373394 5.179403 4.030222 3.191448 4.534349 42 H 3.394536 7.931500 4.656368 6.953835 6.063528 43 H 2.135925 8.004469 4.045212 6.574026 4.562384 44 H 2.793727 5.177804 2.739588 3.623332 2.602754 45 H 4.102855 4.600616 3.820590 2.524057 3.065591 46 H 4.280475 7.318539 6.165954 2.697494 3.063262 47 H 4.465695 8.553285 6.812673 3.957090 2.528874 48 H 3.114186 7.831493 5.680818 3.791713 2.480242 36 37 38 39 40 36 H 0.000000 37 H 2.317140 0.000000 38 H 4.726817 2.461832 0.000000 39 H 6.313652 4.961178 4.304434 0.000000 40 H 4.768525 4.301878 4.961565 2.477192 0.000000 41 H 8.273626 8.881345 10.163102 7.390577 5.495528 42 H 11.117506 12.276668 13.954807 11.624534 9.541413 43 H 9.708788 11.156301 13.127258 11.552090 9.245125 44 H 6.014398 7.080891 9.019207 8.232759 6.046763 45 H 4.819558 5.503830 7.300432 6.585302 4.514236 46 H 5.847161 6.912969 8.486580 6.394241 4.059081 47 H 5.423666 7.010776 8.907457 7.566555 5.176766 48 H 6.739573 8.146675 9.955336 8.099979 5.714594 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535914 0.000000 44 H 4.464174 5.954518 4.501024 0.000000 45 H 4.570535 7.184635 6.069119 1.775149 0.000000 46 H 3.531460 6.473055 6.116031 4.770345 4.395219 47 H 4.927674 6.944877 6.045173 4.950738 4.850771 48 H 3.565331 5.207898 4.621232 4.449633 4.754613 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773161 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319812 0.0727028 0.0650476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2299239953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1712848291 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000006 0.000007 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000387 -0.000000463 -0.000000352 2 9 0.000000055 -0.000000326 -0.000000302 3 9 0.000000584 0.000000378 0.000000245 4 8 0.000000080 -0.000000095 0.000000298 5 7 -0.000000346 0.000000089 0.000000142 6 7 -0.000000295 0.000000362 0.000000183 7 7 -0.000000429 0.000000637 0.000000150 8 7 0.000000184 -0.000000245 0.000000057 9 7 -0.000000138 0.000000385 0.000000420 10 6 -0.000000811 0.000000054 0.000000674 11 6 -0.000000536 -0.000000051 0.000000356 12 6 -0.000000182 0.000000305 0.000000073 13 6 0.000000275 -0.000000063 -0.000000120 14 6 0.000000101 -0.000000260 -0.000000234 15 6 0.000000600 -0.000000225 -0.000000246 16 6 0.000000250 -0.000000272 -0.000000274 17 6 -0.000000007 -0.000000427 -0.000000531 18 6 0.000000053 -0.000000281 -0.000000067 19 6 -0.000000088 0.000000266 0.000000367 20 6 0.000000025 -0.000000145 -0.000000154 21 6 -0.000000339 -0.000000096 -0.000000390 22 6 -0.000000489 0.000000082 0.000000102 23 6 0.000000024 0.000000135 0.000000068 24 6 -0.000000050 0.000000298 -0.000000052 25 6 -0.000000127 0.000000196 0.000000155 26 6 0.000000116 0.000000004 -0.000000049 27 6 0.000000374 0.000000096 0.000000250 28 6 0.000000528 0.000000207 0.000000104 29 6 0.000000242 0.000000137 0.000000016 30 6 0.000000113 -0.000000050 -0.000000023 31 6 0.000000005 -0.000000124 -0.000000202 32 1 -0.000000475 0.000000591 0.000000524 33 1 -0.000000356 0.000000160 0.000000058 34 1 0.000000097 0.000000205 -0.000000123 35 1 0.000000064 -0.000000356 -0.000000358 36 1 -0.000000253 -0.000000546 -0.000000400 37 1 -0.000000354 -0.000000311 -0.000000166 38 1 -0.000000415 -0.000000093 0.000000122 39 1 0.000000143 0.000000383 0.000000352 40 1 0.000000166 0.000000151 0.000000230 41 1 0.000000357 0.000000307 0.000000175 42 1 0.000000481 0.000000133 0.000000009 43 1 0.000000200 -0.000000240 -0.000000184 44 1 -0.000000345 -0.000000209 -0.000000079 45 1 -0.000000320 -0.000000084 -0.000000079 46 1 0.000000539 -0.000000079 -0.000000143 47 1 0.000000527 -0.000000351 -0.000000343 48 1 0.000000561 -0.000000170 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000811 RMS 0.000000294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000068 Search for a local minimum. Step number 61 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 55 56 57 58 59 60 61 DE= -5.91D-12 DEPred=-4.20D-12 R= 1.41D+00 Trust test= 1.41D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 ITU= 0 Eigenvalues --- 0.00210 0.00267 0.00338 0.00383 0.00454 Eigenvalues --- 0.00757 0.00887 0.00981 0.01515 0.01559 Eigenvalues --- 0.01745 0.01817 0.01941 0.02049 0.02061 Eigenvalues --- 0.02084 0.02088 0.02111 0.02126 0.02145 Eigenvalues --- 0.02162 0.02168 0.02179 0.02197 0.02210 Eigenvalues --- 0.02220 0.02252 0.02285 0.02320 0.02401 Eigenvalues --- 0.02460 0.03253 0.03447 0.04604 0.04726 Eigenvalues --- 0.04952 0.05189 0.05258 0.05518 0.05615 Eigenvalues --- 0.05757 0.05821 0.06227 0.07049 0.07314 Eigenvalues --- 0.07710 0.08161 0.08838 0.09901 0.12863 Eigenvalues --- 0.13775 0.14681 0.15146 0.15374 0.15760 Eigenvalues --- 0.15871 0.15915 0.15977 0.15996 0.16016 Eigenvalues --- 0.16048 0.16139 0.16182 0.16739 0.17961 Eigenvalues --- 0.18791 0.19180 0.19817 0.20977 0.22036 Eigenvalues --- 0.22134 0.22634 0.22908 0.23493 0.23651 Eigenvalues --- 0.23773 0.24045 0.24467 0.24736 0.24983 Eigenvalues --- 0.25030 0.25254 0.25690 0.26025 0.26595 Eigenvalues --- 0.26772 0.28068 0.28261 0.29919 0.30025 Eigenvalues --- 0.31902 0.32935 0.34022 0.34176 0.34287 Eigenvalues --- 0.34545 0.35035 0.35076 0.35159 0.35359 Eigenvalues --- 0.35453 0.35497 0.35551 0.35729 0.35864 Eigenvalues --- 0.35937 0.36237 0.36590 0.37748 0.38092 Eigenvalues --- 0.38962 0.39569 0.40400 0.40979 0.43371 Eigenvalues --- 0.43661 0.44562 0.45092 0.45435 0.45937 Eigenvalues --- 0.46266 0.46612 0.47265 0.47870 0.48215 Eigenvalues --- 0.48849 0.50090 0.50750 0.52066 0.52345 Eigenvalues --- 0.52466 0.54876 0.55809 0.57284 0.60717 Eigenvalues --- 0.64752 0.76048 1.27943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.67453740D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09806434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00000 0.00000 0.00000 0.00000 3.31650 R2 3.26913 0.00000 0.00000 -0.00000 -0.00000 3.26913 R3 2.58101 -0.00000 0.00000 -0.00000 -0.00000 2.58101 R4 2.54678 0.00000 0.00000 0.00000 0.00000 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84283 -0.00000 0.00000 -0.00000 -0.00000 1.84283 R7 2.57170 -0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55923 -0.00000 0.00000 -0.00000 -0.00000 2.55923 R9 2.73528 -0.00000 0.00000 -0.00000 -0.00000 2.73527 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.46453 0.00000 0.00000 0.00000 0.00000 2.46453 R14 2.61745 -0.00000 0.00000 0.00000 0.00000 2.61745 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R18 2.94968 0.00000 0.00000 0.00000 0.00000 2.94968 R19 2.06194 0.00000 0.00000 -0.00000 -0.00000 2.06194 R20 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R21 2.97288 -0.00000 0.00000 -0.00000 -0.00000 2.97288 R22 2.88789 0.00000 0.00000 0.00000 0.00000 2.88789 R23 2.91134 -0.00000 0.00000 0.00000 0.00000 2.91134 R24 2.84912 0.00000 0.00000 0.00000 0.00000 2.84912 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59527 0.00000 0.00000 -0.00000 -0.00000 2.59527 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78246 -0.00000 0.00000 -0.00000 -0.00000 2.78246 R32 2.70747 0.00000 0.00000 0.00000 0.00000 2.70747 R33 2.65633 -0.00000 0.00000 -0.00000 -0.00000 2.65633 R34 2.65555 -0.00000 0.00000 -0.00000 -0.00000 2.65555 R35 2.62256 0.00000 0.00000 0.00000 0.00000 2.62256 R36 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05030 R37 2.65600 0.00000 0.00000 0.00000 0.00000 2.65600 R38 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R39 2.65394 0.00000 0.00000 0.00000 0.00000 2.65394 R40 2.62461 -0.00000 0.00000 -0.00000 -0.00000 2.62461 R41 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 R43 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R44 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62609 R48 2.63539 0.00000 0.00000 0.00000 0.00000 2.63539 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 -0.00000 0.00000 -0.00000 -0.00000 1.55631 A2 1.86805 -0.00000 0.00000 -0.00000 -0.00000 1.86805 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10197 -0.00000 0.00000 -0.00000 -0.00000 2.10197 A5 2.26482 -0.00000 0.00000 -0.00000 -0.00000 2.26482 A6 1.78299 -0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78651 -0.00000 0.00000 -0.00000 -0.00000 1.78651 A8 1.96732 -0.00000 0.00000 0.00000 0.00000 1.96732 A9 2.01421 0.00000 0.00000 0.00000 0.00000 2.01421 A10 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A11 2.14790 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92894 -0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A14 2.21194 -0.00000 0.00000 -0.00000 -0.00000 2.21194 A15 1.95501 -0.00000 0.00000 -0.00000 -0.00000 1.95501 A16 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A17 1.85699 0.00000 0.00000 -0.00000 -0.00000 1.85699 A18 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A19 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A20 1.90124 -0.00000 0.00000 -0.00000 -0.00000 1.90124 A21 1.91836 0.00000 0.00000 0.00000 0.00000 1.91836 A22 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A23 1.86778 0.00000 0.00000 0.00000 0.00000 1.86778 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A27 1.93803 -0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92630 A29 1.88476 0.00000 0.00000 0.00000 0.00000 1.88476 A30 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A31 1.90622 -0.00000 0.00000 -0.00000 -0.00000 1.90622 A32 1.89262 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93021 -0.00000 0.00000 -0.00000 -0.00000 1.93021 A35 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A36 1.90211 0.00000 0.00000 0.00000 0.00000 1.90211 A37 1.89434 0.00000 0.00000 0.00000 0.00000 1.89434 A38 1.89425 0.00000 0.00000 -0.00000 -0.00000 1.89425 A39 1.98098 0.00000 0.00000 -0.00000 -0.00000 1.98098 A40 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A41 2.16314 0.00000 0.00000 0.00000 0.00000 2.16314 A42 1.93167 0.00000 0.00000 0.00000 0.00000 1.93167 A43 2.11000 -0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24122 -0.00000 0.00000 -0.00000 -0.00000 2.24122 A45 1.98841 -0.00000 0.00000 -0.00000 -0.00000 1.98841 A46 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A47 2.21080 0.00000 0.00000 0.00000 0.00000 2.21080 A48 2.11830 -0.00000 0.00000 -0.00000 -0.00000 2.11830 A49 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A50 2.07144 0.00000 0.00000 -0.00000 -0.00000 2.07144 A51 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A52 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A53 2.07621 -0.00000 0.00000 -0.00000 -0.00000 2.07621 A54 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A55 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A56 2.08843 0.00000 0.00000 -0.00000 -0.00000 2.08843 A57 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A58 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A59 2.08730 -0.00000 0.00000 -0.00000 -0.00000 2.08730 A60 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A61 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A64 2.08068 -0.00000 0.00000 0.00000 0.00000 2.08068 A65 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13486 -0.00000 0.00000 -0.00000 -0.00000 2.13486 A68 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 A69 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13692 -0.00000 0.00000 -0.00000 -0.00000 2.13692 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07922 -0.00000 0.00000 -0.00000 -0.00000 2.07922 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A81 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A82 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 A83 2.15023 0.00000 0.00000 0.00000 0.00000 2.15023 A84 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 A85 3.14451 0.00000 0.00000 0.00000 0.00000 3.14451 D1 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D2 3.13234 -0.00000 0.00000 -0.00000 -0.00000 3.13233 D3 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D4 -3.11018 0.00000 0.00000 -0.00000 -0.00000 -3.11018 D5 1.16545 -0.00000 0.00000 -0.00000 -0.00000 1.16545 D6 -0.95003 -0.00000 0.00000 -0.00000 -0.00000 -0.95004 D7 -3.04871 0.00000 0.00000 -0.00000 -0.00000 -3.04872 D8 0.01089 0.00000 0.00000 0.00000 0.00000 0.01089 D9 3.06182 -0.00000 0.00000 -0.00000 -0.00000 3.06182 D10 -0.01325 -0.00000 0.00000 -0.00000 -0.00000 -0.01325 D11 3.12866 -0.00000 0.00000 -0.00000 -0.00000 3.12866 D12 -3.05311 0.00000 0.00000 0.00000 0.00000 -3.05311 D13 0.08880 0.00000 0.00000 0.00000 0.00000 0.08880 D14 -1.58484 0.00000 0.00000 -0.00000 -0.00000 -1.58484 D15 2.55981 0.00000 0.00000 -0.00000 -0.00000 2.55981 D16 0.50870 -0.00000 0.00000 -0.00000 -0.00000 0.50870 D17 1.44553 -0.00000 0.00000 -0.00000 -0.00000 1.44553 D18 -0.69301 -0.00000 0.00000 -0.00000 -0.00000 -0.69301 D19 -2.74411 -0.00000 0.00000 -0.00000 -0.00000 -2.74412 D20 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00549 D21 3.12873 0.00000 0.00000 -0.00000 -0.00000 3.12873 D22 -0.00208 0.00000 0.00000 -0.00000 -0.00000 -0.00208 D23 -3.13618 -0.00000 0.00000 -0.00000 -0.00000 -3.13618 D24 0.00909 0.00000 0.00000 0.00000 0.00000 0.00909 D25 -3.13284 0.00000 0.00000 0.00000 0.00000 -3.13284 D26 -0.00680 0.00000 0.00000 -0.00000 -0.00000 -0.00680 D27 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13937 D28 0.01285 0.00000 0.00000 0.00000 0.00000 0.01285 D29 -3.13896 0.00000 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0.00000 0.00000 0.00000 0.00000 0.02069 D103 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D104 3.12810 0.00000 0.00000 0.00000 0.00000 3.12810 D105 -0.02575 0.00000 0.00000 -0.00000 -0.00000 -0.02575 D106 3.10602 -0.00000 0.00000 -0.00000 -0.00000 3.10602 D107 -3.13252 0.00000 0.00000 -0.00000 -0.00000 -3.13252 D108 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D109 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D110 0.00229 0.00000 0.00000 0.00000 0.00000 0.00229 D111 0.01289 0.00000 0.00000 0.00000 0.00000 0.01289 D112 -3.12686 -0.00000 0.00000 0.00000 0.00000 -3.12686 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D114 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D115 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D116 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D120 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D121 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D122 0.00150 0.00000 0.00000 0.00000 0.00000 0.00150 D123 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.248346D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012834 7.924348 6.660129 2 9 0 -2.047354 10.794580 2.836740 3 9 0 2.376560 9.523827 -0.064614 4 8 0 1.081050 8.395022 4.428876 5 7 0 1.118272 11.148978 5.103257 6 7 0 2.119146 10.854325 5.977004 7 7 0 2.779787 12.463124 4.512596 8 7 0 -0.512580 7.355218 6.483315 9 7 0 3.788988 4.319994 12.032117 10 6 0 3.084687 11.670579 5.580858 11 6 0 1.538747 12.101067 4.236758 12 6 0 -0.117582 10.395735 5.122929 13 6 0 -0.068499 9.165838 4.163054 14 6 0 -1.364867 8.293857 4.347393 15 6 0 -1.341891 7.065297 3.418090 16 6 0 -1.496070 7.845181 5.780782 17 6 0 -2.218980 7.247906 8.040325 18 6 0 -0.892236 7.016362 7.771539 19 6 0 2.999900 4.781356 11.312369 20 6 0 0.106391 6.451572 8.694448 21 6 0 -0.134372 6.378056 10.077390 22 6 0 0.807509 5.830399 10.936992 23 6 0 2.025054 5.346963 10.427787 24 6 0 2.280100 5.425253 9.048955 25 6 0 1.329637 5.971703 8.196305 26 6 0 0.045847 9.656483 2.720279 27 6 0 1.172540 9.349272 1.951805 28 6 0 1.280197 9.835485 0.654520 29 6 0 0.300894 10.631985 0.073377 30 6 0 -0.828028 10.946906 0.829182 31 6 0 -0.932512 10.457539 2.123322 32 1 0 4.041238 11.700806 6.083787 33 1 0 0.914538 12.485599 3.442680 34 1 0 0.968413 8.011567 5.318402 35 1 0 -2.228176 8.916146 4.099641 36 1 0 -2.765639 7.040897 8.948205 37 1 0 -1.057976 6.769553 10.490730 38 1 0 0.614193 5.780910 12.003031 39 1 0 3.220612 5.055680 8.655080 40 1 0 1.525112 6.026201 7.131975 41 1 0 1.961840 8.743148 2.375065 42 1 0 0.426968 10.992441 -0.940755 43 1 0 -1.626506 11.563828 0.433153 44 1 0 -0.946168 11.052337 4.852961 45 1 0 -0.255056 10.056686 6.149956 46 1 0 -0.444954 6.473758 3.611348 47 1 0 -2.223065 6.440136 3.585297 48 1 0 -1.332240 7.379105 2.371521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877365 0.000000 3 F 8.765048 5.440927 0.000000 4 O 4.686140 4.252021 4.810821 0.000000 5 N 5.467003 3.909462 5.561591 2.835568 0.000000 6 N 5.948835 5.217715 6.191740 3.085857 1.360883 7 N 7.665954 5.375298 5.454623 4.409328 2.199203 8 N 2.570301 5.242352 7.478327 2.800280 4.353947 9 N 9.386927 12.670363 13.244083 9.041463 10.088451 10 C 7.237323 5.885186 6.081229 4.008853 2.089727 11 C 6.635857 4.065352 5.083887 3.739140 1.354287 12 C 4.105267 3.018238 5.821647 2.433368 1.447445 13 C 4.055341 2.885789 4.896902 1.409355 2.495045 14 C 2.863753 3.000246 5.914128 2.449364 3.858630 15 C 3.747111 3.839687 5.656896 2.942873 5.056544 16 C 1.755019 4.203600 7.209978 2.961676 4.267189 17 C 1.729948 6.299655 9.591081 5.024802 5.914557 18 C 2.560588 6.321508 8.853118 4.119217 5.314168 19 C 8.226465 11.552919 12.341610 8.007687 9.090666 20 C 4.004634 7.603491 9.555814 4.787699 5.998848 21 C 4.728027 8.694378 10.911503 6.119732 7.005199 22 C 6.105015 9.920051 11.710622 7.000549 7.900400 23 C 6.798418 10.192401 11.298683 6.794759 7.926932 24 C 6.321955 9.281603 9.993235 5.621599 7.048362 25 C 5.002971 7.961730 9.052978 4.486401 6.034550 26 C 5.279985 2.385439 3.633930 2.362675 3.009355 27 C 6.458798 3.638645 2.355012 2.656095 3.629536 28 C 7.625608 4.093231 1.347701 4.044794 4.641416 29 C 7.854768 3.629997 2.357000 4.958126 5.122019 30 C 6.921645 2.353773 3.618482 4.807752 4.700705 31 C 5.597089 1.365809 4.075395 3.691068 3.682909 32 H 8.022078 6.959563 6.731510 4.735995 3.132041 33 H 6.825045 3.464032 4.817750 4.211072 2.141397 34 H 4.202162 4.795692 5.765993 0.975183 3.148347 35 H 2.855774 2.270711 6.238100 3.366146 4.146263 36 H 2.465134 7.208056 10.669492 6.087282 6.837011 37 H 4.452924 8.704211 11.436667 6.630510 7.276008 38 H 6.804135 10.781540 12.757093 8.026167 8.756548 39 H 7.145974 9.723143 9.834115 5.795665 7.359589 40 H 4.941514 7.344998 8.046692 3.621498 5.524858 41 H 6.616615 4.527158 2.594896 2.261664 3.733987 42 H 8.889256 4.520054 2.593330 6.000612 6.085433 43 H 7.344586 2.558531 4.520389 5.773906 5.432842 44 H 4.161884 2.311753 6.128573 3.369092 2.081802 45 H 3.523135 3.838518 6.769802 2.740150 2.043211 46 H 4.241849 4.673030 5.547663 2.586174 5.150452 47 H 3.504456 4.421809 6.632311 3.930697 5.970086 48 H 4.638302 3.520409 4.928466 3.329980 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407503 6.388593 0.000000 9 N 9.063677 11.129791 7.648873 0.000000 10 C 1.324943 1.364652 5.690088 9.805401 0.000000 11 C 2.218036 1.321875 5.637202 11.241721 2.093288 12 C 2.437765 3.611281 3.354314 9.995638 3.476989 13 C 3.305630 4.371156 2.976435 10.014218 4.269248 14 C 4.620603 5.881177 2.483869 10.070193 5.720334 15 C 5.734418 6.879151 3.188639 10.395387 6.743944 16 C 4.707785 6.420020 1.304174 8.912797 5.971347 17 C 6.006903 8.039344 2.312487 7.784776 7.330614 18 C 5.197954 7.332917 1.385092 6.880173 6.502056 19 C 8.131593 10.261332 6.502464 1.163422 8.962076 20 C 5.551568 7.795748 2.467551 5.407881 6.767771 21 C 6.475221 8.745703 3.743696 4.842451 7.654538 22 C 7.180647 9.442234 4.889064 3.517078 8.245084 23 C 7.081621 9.284334 5.102111 2.596151 8.037641 24 C 6.240001 8.388079 4.255153 3.521022 7.188822 25 C 5.421127 7.603368 2.870925 4.846648 6.511371 26 C 4.042233 4.308603 4.446134 11.366598 4.634010 27 C 4.400395 4.340157 5.229767 11.565125 4.713258 28 C 5.483676 4.902857 6.583360 12.890476 5.558108 29 C 6.181285 5.404132 7.244739 13.964938 6.257837 30 C 5.932493 5.374270 6.705889 13.810812 6.197698 31 C 4.931625 4.848935 5.367521 12.575620 5.437271 32 H 2.102944 2.154305 6.307220 9.482755 1.081130 33 H 3.245756 2.150437 6.132124 12.194998 3.153666 34 H 3.136752 4.873065 1.995284 8.164393 4.235076 35 H 5.116662 6.150714 3.325909 10.966086 6.165016 36 H 6.872510 8.934592 3.354215 7.738020 8.185310 37 H 6.866818 9.104025 4.086543 5.645287 8.080134 38 H 8.019814 10.268807 5.849386 3.494917 9.057364 39 H 6.481481 8.498513 4.892970 3.502665 7.295629 40 H 4.999761 7.061822 2.517783 5.661065 6.057825 41 H 4.178011 4.367642 4.992677 10.777820 4.484167 42 H 7.123057 6.118636 8.320395 14.970643 7.074941 43 H 6.728119 6.071738 7.453703 14.708387 6.978940 44 H 3.270906 3.998613 4.063834 10.921832 4.142445 45 H 2.510573 4.205017 2.734114 9.157715 3.752654 46 H 5.600027 6.861758 3.004953 9.668211 6.583638 47 H 6.637780 7.884466 3.487355 10.582464 7.714404 48 H 6.081835 6.880423 4.192763 11.353953 6.944483 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347274 1.560902 0.000000 14 C 4.789370 2.564190 1.573183 0.000000 15 C 5.858948 3.936652 2.566861 1.540614 0.000000 16 C 5.450385 2.972933 2.529652 1.507690 2.492851 17 C 7.220859 4.778692 4.830762 3.932082 4.708258 18 C 6.652712 4.362956 4.280181 3.685125 4.376883 19 C 10.284815 8.919031 8.930368 8.938667 9.294471 20 C 7.337536 5.325629 5.285012 4.945251 5.505828 21 C 8.346566 6.378770 6.538764 6.165815 6.802697 22 C 9.205928 7.449927 7.601235 7.362789 7.916994 23 C 9.175144 7.630368 7.629787 7.559560 7.963972 24 C 8.262768 6.772610 6.586343 6.604496 6.893127 25 C 7.300058 5.577826 5.331453 5.240885 5.582504 26 C 3.241057 2.519113 1.528205 2.548405 3.021093 27 C 3.595483 3.579878 2.542331 3.645707 3.699851 28 C 4.246427 4.715331 3.818013 4.796905 4.710266 29 C 4.585218 5.072367 4.360217 5.148671 5.158208 30 C 4.306424 4.386888 3.855358 4.438994 4.693973 31 C 3.643476 3.108951 2.564277 3.132880 3.653945 32 H 3.135951 4.463434 5.196654 6.621808 7.587619 33 H 1.080769 2.873333 3.536398 4.856428 5.871265 34 H 4.268401 2.627137 1.934517 2.542979 3.137534 35 H 4.934798 2.773249 2.174988 1.092669 2.162326 36 H 8.144372 5.735842 5.889619 4.969864 5.710502 37 H 8.618595 6.545749 6.838182 6.337056 7.084512 38 H 10.055555 8.316724 8.566740 8.297010 8.898153 39 H 8.484557 7.220513 6.920256 7.075915 7.230564 40 H 6.729522 5.082080 4.605585 4.609571 4.805453 41 H 3.862710 3.821754 2.738220 3.893446 3.849380 42 H 5.410338 6.117260 5.443422 6.201414 6.127875 43 H 4.977436 5.063131 4.699989 5.107096 5.406258 44 H 2.766648 1.091129 2.192066 2.835511 4.255812 45 H 3.325290 1.090246 2.185450 2.754720 4.194366 46 H 5.999402 4.215917 2.773697 2.168125 1.091679 47 H 6.828014 4.737524 3.522132 2.180270 1.093276 48 H 5.832547 4.259777 2.828259 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758816 6.635273 5.716770 0.000000 20 C 3.605478 2.543496 1.472415 4.244470 0.000000 21 C 4.739991 3.041687 2.509730 3.728041 1.405667 22 C 5.996025 4.422628 3.783614 2.459264 2.430314 23 C 6.343033 5.227369 4.284055 1.432732 2.811742 24 C 5.549456 4.957934 3.771887 2.460846 2.429818 25 C 4.162846 3.774348 2.491678 3.730491 1.405259 26 C 3.876211 6.263672 5.776285 10.311029 6.779810 27 C 4.903553 7.279301 6.601141 10.574747 7.415967 28 C 6.160157 8.572626 7.957316 11.920208 8.801655 29 C 6.600745 9.015210 8.588246 12.954900 9.583139 30 C 5.880929 8.223012 7.978070 12.750069 9.107336 31 C 4.529793 6.853296 6.614051 11.494412 7.765744 32 H 6.754217 7.927590 7.009400 8.735059 7.060667 33 H 5.728109 7.641381 7.205276 11.208751 8.040127 34 H 2.512997 4.260460 3.235788 7.105551 3.817637 35 H 2.123483 4.279264 4.344738 9.821034 5.712843 36 H 3.505887 1.079785 2.212417 6.628442 2.942831 37 H 4.851032 2.753404 2.735395 4.592862 2.164138 38 H 6.887002 5.087433 4.658454 2.677260 3.413850 39 H 6.187891 5.896858 4.641167 2.680514 3.412981 40 H 3.776500 4.041767 2.689429 4.604382 2.152912 41 H 4.935828 7.197929 6.344247 9.831011 6.973422 42 H 7.666968 10.083769 9.667139 13.976288 10.656426 43 H 6.514790 8.766258 8.664323 13.629486 9.868489 44 H 3.383652 5.123772 4.980974 9.829578 6.085387 45 H 2.562647 3.914043 3.504154 8.066868 4.427406 46 H 2.773462 4.833457 4.219202 8.604474 5.112962 47 H 2.706072 4.527669 4.430323 9.473044 5.615151 48 H 3.444870 5.739239 5.430044 10.269105 6.550526 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056529 9.095792 9.049581 7.933936 6.724030 27 C 8.749930 9.656567 9.412095 8.184995 7.101157 28 C 10.136336 11.045061 10.780464 9.535014 8.474065 29 C 10.879598 11.888230 11.752361 10.563537 9.421173 30 C 10.338515 11.446460 11.473128 10.378525 9.147823 31 C 8.974765 10.105388 10.189668 9.143805 7.881698 32 H 7.855970 8.274798 7.956548 7.160754 6.681178 33 H 9.078638 10.023365 10.049134 9.118309 8.074658 34 H 5.150967 6.029257 5.858534 4.725100 3.545963 35 H 6.823444 8.092378 8.418697 7.550271 6.173365 36 H 2.939044 4.264735 5.292383 5.299051 4.298816 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150587 1.084555 2.158757 3.410030 3.878070 39 H 3.876540 3.410334 2.157938 1.084567 2.150665 40 H 3.398994 3.877041 3.402012 2.146149 1.083502 41 H 8.325478 9.117192 8.739817 7.459928 6.478227 42 H 11.958561 12.956557 12.793321 11.585422 10.464631 43 H 11.051244 12.211767 12.323798 11.277221 10.013848 44 H 7.057094 8.207280 8.512235 7.725234 6.493849 45 H 5.382529 6.473504 6.758715 6.023403 4.835895 46 H 6.474204 7.459734 7.337196 6.171940 4.941969 47 H 6.820100 7.975185 8.127805 7.152624 5.839736 48 H 7.862405 8.963499 8.961275 7.839302 6.557017 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389584 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608528 5.552694 6.370220 7.159440 7.203401 33 H 3.046372 3.482215 3.864019 3.894181 3.497783 34 H 3.210471 3.628374 5.017537 5.901056 5.656545 35 H 2.760783 4.045450 5.002272 5.054810 4.096377 36 H 7.316612 8.353889 9.641770 10.052965 9.215735 37 H 8.362578 9.194748 10.564943 11.193130 10.528469 38 H 10.075345 10.680454 12.069459 12.882070 12.394451 39 H 8.152815 8.219697 9.519491 10.642629 10.599184 40 H 5.901715 6.164517 7.518514 8.516793 8.335215 41 H 2.150438 1.081448 2.148980 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735112 3.975683 4.905541 4.957447 4.026893 45 H 3.466034 4.490316 5.710144 6.129018 5.425073 46 H 3.341352 3.693095 4.797936 5.510389 5.281690 47 H 4.030026 4.760410 5.691282 6.022919 5.463815 48 H 2.684624 3.214287 3.975767 4.304627 3.919469 31 32 33 34 35 31 C 0.000000 32 H 6.478363 0.000000 33 H 3.043900 4.167445 0.000000 34 H 4.450261 4.861949 4.851618 0.000000 35 H 2.821431 7.141199 4.800963 3.538618 0.000000 36 H 7.849383 8.732309 8.573173 5.297246 5.226279 37 H 9.144971 8.351071 9.286496 5.692261 6.842751 38 H 11.039556 9.045842 10.877622 7.055889 8.965062 39 H 9.438876 7.172354 9.364335 4.994306 8.083595 40 H 7.124835 6.295294 7.463747 2.746023 5.624411 41 H 3.373394 5.179407 4.030209 3.191448 4.534350 42 H 3.394537 7.931515 4.656367 6.953835 6.063530 43 H 2.135925 8.004483 4.045222 6.574026 4.562385 44 H 2.793725 5.177805 2.739591 3.623332 2.602758 45 H 4.102854 4.600615 3.820591 2.524058 3.065587 46 H 4.280473 7.318532 6.165947 2.697498 3.063262 47 H 4.465694 8.553280 6.812673 3.957092 2.528874 48 H 3.114183 7.831493 5.680816 3.791717 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317137 0.000000 38 H 4.726816 2.461832 0.000000 39 H 6.313653 4.961178 4.304435 0.000000 40 H 4.768526 4.301877 4.961564 2.477192 0.000000 41 H 8.273626 8.881351 10.163107 7.390569 5.495519 42 H 11.117508 12.276673 13.954810 11.624527 9.541407 43 H 9.708791 11.156305 13.127259 11.552082 9.245119 44 H 6.014412 7.080903 9.019211 8.232743 6.046749 45 H 4.819565 5.503839 7.300434 6.585285 4.514218 46 H 5.847159 6.912972 8.486588 6.394259 4.059099 47 H 5.423660 7.010774 8.907461 7.566574 5.176785 48 H 6.739569 8.146676 9.955341 8.099992 5.714607 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464172 5.954514 4.501020 0.000000 45 H 4.570538 7.184635 6.069117 1.775148 0.000000 46 H 3.531457 6.473051 6.116028 4.770347 4.395221 47 H 4.927673 6.944876 6.045172 4.950741 4.850770 48 H 3.565332 5.207896 4.621229 4.449632 4.754612 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319812 0.0727029 0.0650476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2302418833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1716027117 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000006 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000023 -0.000000526 -0.000000442 2 9 -0.000000005 -0.000000328 -0.000000267 3 9 0.000000549 0.000000409 0.000000279 4 8 0.000000156 0.000000142 0.000000067 5 7 -0.000000434 0.000000181 0.000000069 6 7 -0.000000380 0.000000187 0.000000371 7 7 -0.000000561 0.000000328 0.000000416 8 7 0.000000056 -0.000000133 -0.000000200 9 7 -0.000000226 0.000000440 0.000000340 10 6 -0.000000475 0.000000524 0.000000301 11 6 -0.000000272 0.000000258 0.000000203 12 6 -0.000000248 -0.000000105 -0.000000034 13 6 0.000000058 -0.000000068 -0.000000036 14 6 0.000000159 -0.000000261 -0.000000210 15 6 0.000000466 -0.000000208 -0.000000235 16 6 0.000000035 -0.000000271 -0.000000281 17 6 -0.000000216 -0.000000407 -0.000000355 18 6 -0.000000032 -0.000000249 -0.000000134 19 6 -0.000000067 0.000000250 0.000000371 20 6 -0.000000093 -0.000000080 -0.000000077 21 6 -0.000000282 -0.000000140 -0.000000075 22 6 -0.000000320 0.000000004 0.000000041 23 6 -0.000000149 0.000000179 0.000000150 24 6 0.000000032 0.000000231 0.000000154 25 6 0.000000063 0.000000103 0.000000071 26 6 0.000000169 0.000000006 -0.000000022 27 6 0.000000331 0.000000195 0.000000103 28 6 0.000000408 0.000000222 0.000000149 29 6 0.000000362 0.000000084 0.000000028 30 6 0.000000220 -0.000000109 -0.000000095 31 6 0.000000107 -0.000000119 -0.000000135 32 1 -0.000000585 0.000000545 0.000000531 33 1 -0.000000352 0.000000110 0.000000155 34 1 0.000000096 0.000000095 0.000000091 35 1 0.000000130 -0.000000371 -0.000000313 36 1 -0.000000227 -0.000000539 -0.000000390 37 1 -0.000000384 -0.000000286 -0.000000196 38 1 -0.000000410 -0.000000063 0.000000011 39 1 0.000000138 0.000000374 0.000000305 40 1 0.000000174 0.000000149 0.000000079 41 1 0.000000365 0.000000301 0.000000214 42 1 0.000000435 0.000000117 0.000000056 43 1 0.000000180 -0.000000225 -0.000000197 44 1 -0.000000318 -0.000000177 -0.000000125 45 1 -0.000000330 -0.000000107 -0.000000010 46 1 0.000000562 -0.000000097 -0.000000135 47 1 0.000000570 -0.000000356 -0.000000360 48 1 0.000000571 -0.000000209 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000585 RMS 0.000000274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000022 Search for a local minimum. Step number 62 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 22 24 26 27 28 29 30 36 40 46 47 48 20 49 50 51 52 53 54 55 56 58 61 62 DE= -9.09D-12 DEPred=-4.25D-12 R= 2.14D+00 Trust test= 2.14D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 ITU= 0 0 Eigenvalues --- 0.00083 0.00207 0.00249 0.00312 0.00475 Eigenvalues --- 0.00682 0.00866 0.00959 0.01508 0.01539 Eigenvalues --- 0.01692 0.01754 0.01923 0.01975 0.02052 Eigenvalues --- 0.02070 0.02087 0.02094 0.02117 0.02145 Eigenvalues --- 0.02155 0.02163 0.02175 0.02188 0.02201 Eigenvalues --- 0.02217 0.02231 0.02266 0.02304 0.02363 Eigenvalues --- 0.02460 0.03051 0.03338 0.04289 0.04462 Eigenvalues --- 0.04934 0.05167 0.05286 0.05529 0.05541 Eigenvalues --- 0.05687 0.05891 0.06214 0.07092 0.07411 Eigenvalues --- 0.07646 0.08209 0.08482 0.09821 0.11551 Eigenvalues --- 0.12464 0.13756 0.15069 0.15321 0.15677 Eigenvalues --- 0.15761 0.15878 0.15911 0.15980 0.16012 Eigenvalues --- 0.16045 0.16094 0.16138 0.16791 0.17654 Eigenvalues --- 0.18239 0.18931 0.19959 0.20300 0.21765 Eigenvalues --- 0.22138 0.22248 0.22852 0.23050 0.23466 Eigenvalues --- 0.23598 0.23759 0.24080 0.24316 0.24726 Eigenvalues --- 0.24907 0.24973 0.25178 0.25611 0.26215 Eigenvalues --- 0.26242 0.27660 0.28287 0.28865 0.30481 Eigenvalues --- 0.31151 0.32029 0.32777 0.33680 0.34245 Eigenvalues --- 0.34331 0.34621 0.34792 0.35054 0.35219 Eigenvalues --- 0.35373 0.35413 0.35512 0.35648 0.35767 Eigenvalues --- 0.36011 0.36050 0.36265 0.36384 0.36917 Eigenvalues --- 0.38075 0.38562 0.38855 0.39703 0.40377 Eigenvalues --- 0.43164 0.44103 0.44585 0.44819 0.45485 Eigenvalues --- 0.45669 0.46198 0.47044 0.47130 0.47659 Eigenvalues --- 0.48082 0.48864 0.50048 0.50531 0.52058 Eigenvalues --- 0.52221 0.55084 0.55446 0.57207 0.60376 Eigenvalues --- 0.64011 0.65672 1.23581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-5.45657840D-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= 8.33327399D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 -0.00000 0.00000 0.00000 0.00000 3.31651 R2 3.26913 0.00000 0.00000 0.00000 0.00000 3.26913 R3 2.58101 -0.00000 0.00000 -0.00000 -0.00000 2.58100 R4 2.54678 -0.00000 0.00000 0.00000 0.00000 2.54678 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00000 0.00000 -0.00000 -0.00000 1.84283 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55923 0.00000 0.00000 -0.00000 -0.00000 2.55923 R9 2.73527 0.00000 0.00000 -0.00000 -0.00000 2.73527 R10 2.50378 0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57882 -0.00000 0.00000 0.00000 0.00000 2.57882 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.46453 0.00000 0.00000 0.00000 0.00000 2.46453 R14 2.61745 0.00000 0.00000 -0.00000 -0.00000 2.61745 R15 2.19855 -0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.04304 -0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R18 2.94968 0.00000 0.00000 0.00000 0.00000 2.94968 R19 2.06194 0.00000 0.00000 -0.00000 -0.00000 2.06194 R20 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R21 2.97288 -0.00000 0.00000 0.00000 0.00000 2.97288 R22 2.88789 0.00000 0.00000 0.00000 0.00000 2.88789 R23 2.91134 -0.00000 0.00000 -0.00000 -0.00000 2.91134 R24 2.84912 -0.00000 0.00000 -0.00000 -0.00000 2.84912 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06298 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78246 0.00000 0.00000 -0.00000 -0.00000 2.78246 R32 2.70747 0.00000 0.00000 0.00000 0.00000 2.70747 R33 2.65633 0.00000 0.00000 -0.00000 -0.00000 2.65633 R34 2.65555 0.00000 0.00000 -0.00000 -0.00000 2.65555 R35 2.62256 0.00000 0.00000 0.00000 0.00000 2.62256 R36 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R37 2.65600 0.00000 0.00000 0.00000 0.00000 2.65600 R38 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R39 2.65394 0.00000 0.00000 0.00000 0.00000 2.65394 R40 2.62461 0.00000 0.00000 -0.00000 -0.00000 2.62461 R41 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.04752 0.00000 0.00000 -0.00000 -0.00000 2.04752 R43 2.64181 0.00000 0.00000 -0.00000 -0.00000 2.64181 R44 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R45 2.62593 -0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 -0.00000 0.00000 0.00000 0.00000 2.62609 R48 2.63539 -0.00000 0.00000 0.00000 0.00000 2.63539 R49 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 -0.00000 -0.00000 1.55631 A2 1.86805 0.00000 0.00000 0.00000 0.00000 1.86805 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10197 0.00000 0.00000 0.00000 0.00000 2.10197 A5 2.26482 0.00000 0.00000 -0.00000 -0.00000 2.26482 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78651 0.00000 0.00000 -0.00000 -0.00000 1.78651 A8 1.96732 0.00000 0.00000 -0.00000 -0.00000 1.96732 A9 2.01421 0.00000 0.00000 0.00000 0.00000 2.01421 A10 2.12105 -0.00000 0.00000 0.00000 0.00000 2.12105 A11 2.14790 0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A14 2.21194 0.00000 0.00000 -0.00000 -0.00000 2.21194 A15 1.95501 0.00000 0.00000 -0.00000 -0.00000 1.95501 A16 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90907 A17 1.85699 -0.00000 0.00000 -0.00000 -0.00000 1.85699 A18 1.92397 -0.00000 0.00000 0.00000 0.00000 1.92397 A19 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A20 1.90124 0.00000 0.00000 -0.00000 -0.00000 1.90124 A21 1.91836 0.00000 0.00000 0.00000 0.00000 1.91836 A22 1.92504 0.00000 0.00000 -0.00000 -0.00000 1.92504 A23 1.86778 -0.00000 0.00000 0.00000 0.00000 1.86778 A24 1.91640 -0.00000 0.00000 -0.00000 -0.00000 1.91640 A25 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A27 1.93803 0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A29 1.88476 -0.00000 0.00000 0.00000 0.00000 1.88476 A30 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A31 1.90622 0.00000 0.00000 0.00000 0.00000 1.90622 A32 1.89261 0.00000 0.00000 0.00000 0.00000 1.89262 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93021 -0.00000 0.00000 -0.00000 -0.00000 1.93021 A35 1.92716 0.00000 0.00000 -0.00000 -0.00000 1.92716 A36 1.90211 -0.00000 0.00000 0.00000 0.00000 1.90211 A37 1.89434 -0.00000 0.00000 -0.00000 -0.00000 1.89434 A38 1.89425 -0.00000 0.00000 0.00000 0.00000 1.89425 A39 1.98098 -0.00000 0.00000 0.00000 0.00000 1.98098 A40 2.13902 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.275631D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012831 7.924357 6.660131 2 9 0 -2.047357 10.794575 2.836737 3 9 0 2.376564 9.523832 -0.064612 4 8 0 1.081051 8.395024 4.428877 5 7 0 1.118268 11.148979 5.103258 6 7 0 2.119141 10.854327 5.977007 7 7 0 2.779781 12.463129 4.512600 8 7 0 -0.512579 7.355213 6.483313 9 7 0 3.788986 4.319986 12.032115 10 6 0 3.084681 11.670584 5.580863 11 6 0 1.538742 12.101070 4.236761 12 6 0 -0.117585 10.395735 5.122929 13 6 0 -0.068499 9.165838 4.163054 14 6 0 -1.364866 8.293854 4.347391 15 6 0 -1.341886 7.065294 3.418089 16 6 0 -1.496069 7.845179 5.780781 17 6 0 -2.218976 7.247915 8.040327 18 6 0 -0.892234 7.016363 7.771538 19 6 0 2.999899 4.781350 11.312368 20 6 0 0.106392 6.451572 8.694447 21 6 0 -0.134366 6.378067 10.077391 22 6 0 0.807515 5.830409 10.936993 23 6 0 2.025054 5.346959 10.427786 24 6 0 2.280094 5.425237 9.048952 25 6 0 1.329632 5.971689 8.196302 26 6 0 0.045848 9.656483 2.720278 27 6 0 1.172542 9.349275 1.951806 28 6 0 1.280199 9.835488 0.654521 29 6 0 0.300895 10.631986 0.073377 30 6 0 -0.828029 10.946905 0.829181 31 6 0 -0.932513 10.457536 2.123321 32 1 0 4.041232 11.700812 6.083792 33 1 0 0.914534 12.485601 3.442682 34 1 0 0.968413 8.011567 5.318402 35 1 0 -2.228176 8.916141 4.099639 36 1 0 -2.765634 7.040911 8.948209 37 1 0 -1.057964 6.769576 10.490732 38 1 0 0.614203 5.780930 12.003033 39 1 0 3.220601 5.055653 8.655075 40 1 0 1.525102 6.026178 7.131971 41 1 0 1.961843 8.743152 2.375066 42 1 0 0.426970 10.992443 -0.940755 43 1 0 -1.626507 11.563824 0.433151 44 1 0 -0.946172 11.052335 4.852960 45 1 0 -0.255060 10.056685 6.149955 46 1 0 -0.444948 6.473757 3.611349 47 1 0 -2.223058 6.440131 3.585296 48 1 0 -1.332235 7.379102 2.371520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877359 0.000000 3 F 8.765048 5.440927 0.000000 4 O 4.686138 4.252022 4.810822 0.000000 5 N 5.466993 3.909463 5.561591 2.835568 0.000000 6 N 5.948825 5.217716 6.191740 3.085856 1.360883 7 N 7.665944 5.375300 5.454623 4.409328 2.199203 8 N 2.570301 5.242354 7.478327 2.800281 4.353949 9 N 9.386927 12.670366 13.244083 9.041464 10.088455 10 C 7.237312 5.885187 6.081229 4.008852 2.089727 11 C 6.635847 4.065353 5.083887 3.739140 1.354287 12 C 4.105258 3.018239 5.821647 2.433368 1.447445 13 C 4.055337 2.885789 4.896902 1.409355 2.495045 14 C 2.863753 3.000246 5.914129 2.449364 3.858630 15 C 3.747116 3.839687 5.656897 2.942872 5.056544 16 C 1.755019 4.203600 7.209978 2.961675 4.267187 17 C 1.729949 6.299652 9.591081 5.024800 5.914548 18 C 2.560588 6.321508 8.853117 4.119216 5.314165 19 C 8.226465 11.552921 12.341610 8.007688 9.090670 20 C 4.004634 7.603492 9.555814 4.787698 5.998847 21 C 4.728027 8.694374 10.911500 6.119727 7.005190 22 C 6.105015 9.920049 11.710619 7.000546 7.900393 23 C 6.798418 10.192403 11.298683 6.794759 7.926935 24 C 6.321955 9.281607 9.993239 5.621604 7.048373 25 C 5.002971 7.961735 9.052982 4.486406 6.034561 26 C 5.279982 2.385439 3.633930 2.362675 3.009356 27 C 6.458797 3.638645 2.355012 2.656096 3.629536 28 C 7.625607 4.093231 1.347701 4.044794 4.641416 29 C 7.854767 3.629997 2.357000 4.958127 5.122019 30 C 6.921642 2.353772 3.618482 4.807753 4.700706 31 C 5.597086 1.365809 4.075395 3.691068 3.682910 32 H 8.022068 6.959565 6.731510 4.735995 3.132041 33 H 6.825036 3.464034 4.817750 4.211072 2.141396 34 H 4.202159 4.795692 5.765993 0.975183 3.148348 35 H 2.855773 2.270711 6.238101 3.366146 4.146264 36 H 2.465134 7.208052 10.669491 6.087280 6.837000 37 H 4.452923 8.704204 11.436660 6.630502 7.275990 38 H 6.804135 10.781536 12.757088 8.026162 8.756536 39 H 7.145973 9.723151 9.834122 5.795673 7.359608 40 H 4.941513 7.345006 8.046700 3.621510 5.524879 41 H 6.616614 4.527158 2.594896 2.261664 3.733986 42 H 8.889255 4.520054 2.593330 6.000613 6.085433 43 H 7.344582 2.558531 4.520389 5.773906 5.432843 44 H 4.161874 2.311753 6.128573 3.369092 2.081802 45 H 3.523123 3.838518 6.769802 2.740150 2.043211 46 H 4.241856 4.673030 5.547664 2.586173 5.150451 47 H 3.504466 4.421810 6.632313 3.930696 5.970086 48 H 4.638307 3.520410 4.928468 3.329979 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407505 6.388595 0.000000 9 N 9.063682 11.129796 7.648873 0.000000 10 C 1.324943 1.364653 5.690090 9.805406 0.000000 11 C 2.218036 1.321875 5.637204 11.241726 2.093288 12 C 2.437765 3.611281 3.354316 9.995642 3.476989 13 C 3.305630 4.371156 2.976436 10.014219 4.269248 14 C 4.620603 5.881177 2.483868 10.070193 5.720334 15 C 5.734417 6.879151 3.188636 10.395383 6.743944 16 C 4.707782 6.420018 1.304174 8.912797 5.971344 17 C 6.006893 8.039334 2.312487 7.784776 7.330603 18 C 5.197950 7.332914 1.385092 6.880173 6.502052 19 C 8.131597 10.261336 6.502464 1.163422 8.962080 20 C 5.551567 7.795747 2.467551 5.407881 6.767769 21 C 6.475210 8.745692 3.743695 4.842451 7.654525 22 C 7.180639 9.442226 4.889063 3.517078 8.245074 23 C 7.081624 9.284337 5.102110 2.596151 8.037643 24 C 6.240014 8.388093 4.255154 3.521022 7.188836 25 C 5.421140 7.603380 2.870925 4.846649 6.511384 26 C 4.042234 4.308604 4.446135 11.366599 4.634010 27 C 4.400395 4.340158 5.229768 11.565126 4.713258 28 C 5.483677 4.902858 6.583361 12.890477 5.558108 29 C 6.181286 5.404133 7.244740 13.964939 6.257838 30 C 5.932494 5.374272 6.705890 13.810814 6.197700 31 C 4.931625 4.848937 5.367522 12.575622 5.437272 32 H 2.102944 2.154305 6.307221 9.482761 1.081130 33 H 3.245756 2.150437 6.132126 12.195003 3.153666 34 H 3.136753 4.873066 1.995284 8.164395 4.235077 35 H 5.116662 6.150715 3.325909 10.966086 6.165016 36 H 6.872497 8.934580 3.354215 7.738020 8.185297 37 H 6.866797 9.104005 4.086542 5.645288 8.080112 38 H 8.019800 10.268793 5.849386 3.494917 9.057348 39 H 6.481503 8.498536 4.892971 3.502665 7.295654 40 H 4.999785 7.061845 2.517784 5.661065 6.057849 41 H 4.178011 4.367642 4.992678 10.777821 4.484166 42 H 7.123057 6.118637 8.320395 14.970644 7.074942 43 H 6.728120 6.071740 7.453704 14.708389 6.978941 44 H 3.270906 3.998613 4.063837 10.921836 4.142445 45 H 2.510573 4.205017 2.734117 9.157719 3.752653 46 H 5.600025 6.861757 3.004949 9.668207 6.583637 47 H 6.637779 7.884466 3.487351 10.582459 7.714403 48 H 6.081835 6.880424 4.192761 11.353950 6.944483 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347274 1.560902 0.000000 14 C 4.789370 2.564190 1.573183 0.000000 15 C 5.858949 3.936652 2.566860 1.540614 0.000000 16 C 5.450383 2.972931 2.529652 1.507690 2.492851 17 C 7.220850 4.778685 4.830759 3.932082 4.708261 18 C 6.652709 4.362954 4.280180 3.685125 4.376883 19 C 10.284819 8.919035 8.930369 8.938666 9.294468 20 C 7.337535 5.325630 5.285012 4.945250 5.505826 21 C 8.346556 6.378764 6.538760 6.165814 6.802697 22 C 9.205921 7.449922 7.601232 7.362788 7.916993 23 C 9.175146 7.630370 7.629788 7.559560 7.963969 24 C 8.262780 6.772619 6.586348 6.604496 6.893122 25 C 7.300069 5.577835 5.331459 5.240886 5.582499 26 C 3.241058 2.519114 1.528205 2.548405 3.021094 27 C 3.595483 3.579878 2.542331 3.645707 3.699851 28 C 4.246428 4.715331 3.818013 4.796905 4.710267 29 C 4.585219 5.072367 4.360217 5.148671 5.158209 30 C 4.306425 4.386888 3.855359 4.438994 4.693974 31 C 3.643478 3.108951 2.564277 3.132880 3.653946 32 H 3.135951 4.463434 5.196654 6.621808 7.587618 33 H 1.080769 2.873332 3.536398 4.856429 5.871266 34 H 4.268402 2.627139 1.934517 2.542978 3.137531 35 H 4.934799 2.773249 2.174988 1.092669 2.162326 36 H 8.144361 5.735833 5.889615 4.969864 5.710506 37 H 8.618577 6.545736 6.838174 6.337054 7.084514 38 H 10.055542 8.316716 8.566736 8.297009 8.898153 39 H 8.484577 7.220528 6.920264 7.075917 7.230558 40 H 6.729542 5.082096 4.605595 4.609573 4.805446 41 H 3.862711 3.821754 2.738220 3.893447 3.849381 42 H 5.410339 6.117260 5.443422 6.201415 6.127877 43 H 4.977437 5.063131 4.699989 5.107097 5.406259 44 H 2.766648 1.091129 2.192066 2.835511 4.255813 45 H 3.325289 1.090246 2.185450 2.754719 4.194366 46 H 5.999401 4.215917 2.773697 2.168125 1.091679 47 H 6.828014 4.737524 3.522132 2.180269 1.093276 48 H 5.832548 4.259777 2.828259 2.177591 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758816 6.635273 5.716770 0.000000 20 C 3.605478 2.543496 1.472415 4.244470 0.000000 21 C 4.739990 3.041687 2.509729 3.728041 1.405667 22 C 5.996025 4.422628 3.783614 2.459264 2.430314 23 C 6.343032 5.227368 4.284055 1.432732 2.811742 24 C 5.549456 4.957933 3.771887 2.460846 2.429818 25 C 4.162846 3.774347 2.491677 3.730491 1.405258 26 C 3.876210 6.263669 5.776284 10.311030 6.779810 27 C 4.903553 7.279299 6.601140 10.574747 7.415967 28 C 6.160157 8.572625 7.957315 11.920209 8.801655 29 C 6.600745 9.015209 8.588246 12.954901 9.583139 30 C 5.880928 8.223010 7.978070 12.750070 9.107336 31 C 4.529793 6.853293 6.614050 11.494414 7.765744 32 H 6.754214 7.927580 7.009395 8.735063 7.060665 33 H 5.728108 7.641373 7.205273 11.208755 8.040126 34 H 2.512996 4.260457 3.235787 7.105552 3.817637 35 H 2.123483 4.279263 4.344738 9.821035 5.712843 36 H 3.505887 1.079785 2.212417 6.628442 2.942831 37 H 4.851030 2.753405 2.735395 4.592862 2.164138 38 H 6.887001 5.087434 4.658454 2.677260 3.413850 39 H 6.187891 5.896857 4.641167 2.680514 3.412981 40 H 3.776500 4.041766 2.689429 4.604382 2.152912 41 H 4.935829 7.197928 6.344246 9.831012 6.973422 42 H 7.666968 10.083767 9.667138 13.976289 10.656425 43 H 6.514789 8.766255 8.664322 13.629488 9.868489 44 H 3.383650 5.123764 4.980972 9.829582 6.085388 45 H 2.562645 3.914034 3.504152 8.066872 4.427407 46 H 2.773462 4.833462 4.219202 8.604470 5.112960 47 H 2.706073 4.527674 4.430323 9.473039 5.615149 48 H 3.444870 5.739242 5.430044 10.269102 6.550524 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405496 0.000000 24 C 2.791986 2.428447 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056525 9.095789 9.049582 7.933940 6.724035 27 C 8.749926 9.656564 9.412095 8.185000 7.101161 28 C 10.136332 11.045058 10.780464 9.535018 8.474069 29 C 10.879594 11.888227 11.752362 10.563541 9.421177 30 C 10.338511 11.446457 11.473129 10.378529 9.147827 31 C 8.974761 10.105386 10.189669 9.143809 7.881702 32 H 7.855956 8.274787 7.956551 7.160769 6.681191 33 H 9.078629 10.023359 10.049136 9.118320 8.074668 34 H 5.150963 6.029254 5.858535 4.725105 3.545969 35 H 6.823443 8.092377 8.418698 7.550272 6.173366 36 H 2.939045 4.264736 5.292383 5.299049 4.298814 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150588 1.084555 2.158757 3.410030 3.878070 39 H 3.876540 3.410335 2.157938 1.084567 2.150665 40 H 3.398993 3.877041 3.402011 2.146149 1.083502 41 H 8.325474 9.117188 8.739818 7.459932 6.478232 42 H 11.958557 12.956554 12.793322 11.585426 10.464635 43 H 11.051240 12.211765 12.323799 11.277225 10.013853 44 H 7.057088 8.207276 8.512238 7.725243 6.493858 45 H 5.382522 6.473500 6.758719 6.023413 4.835905 46 H 6.474204 7.459733 7.337193 6.171934 4.941963 47 H 6.820101 7.975185 8.127801 7.152616 5.839728 48 H 7.862404 8.963498 8.961272 7.839298 6.557014 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389584 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608529 5.552695 6.370221 7.159441 7.203402 33 H 3.046373 3.482215 3.864020 3.894182 3.497784 34 H 3.210471 3.628374 5.017537 5.901056 5.656546 35 H 2.760783 4.045450 5.002272 5.054810 4.096377 36 H 7.316610 8.353887 9.641768 10.052963 9.215732 37 H 8.362571 9.194741 10.564936 11.193123 10.528462 38 H 10.075340 10.680449 12.069454 12.882065 12.394446 39 H 8.152822 8.219705 9.519498 10.642636 10.599191 40 H 5.901724 6.164526 7.518523 8.516801 8.335223 41 H 2.150438 1.081448 2.148979 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735112 3.975683 4.905541 4.957447 4.026893 45 H 3.466034 4.490316 5.710144 6.129018 5.425073 46 H 3.341352 3.693096 4.797937 5.510390 5.281691 47 H 4.030027 4.760410 5.691284 6.022920 5.463816 48 H 2.684625 3.214288 3.975768 4.304629 3.919471 31 32 33 34 35 31 C 0.000000 32 H 6.478364 0.000000 33 H 3.043902 4.167445 0.000000 34 H 4.450261 4.861951 4.851619 0.000000 35 H 2.821431 7.141199 4.800964 3.538618 0.000000 36 H 7.849380 8.732296 8.573162 5.297243 5.226279 37 H 9.144964 8.351048 9.286479 5.692253 6.842749 38 H 11.039551 9.045824 10.877611 7.055884 8.965061 39 H 9.438883 7.172382 9.364353 4.994314 8.083597 40 H 7.124843 6.295320 7.463765 2.746035 5.624413 41 H 3.373394 5.179406 4.030209 3.191448 4.534350 42 H 3.394537 7.931515 4.656368 6.953835 6.063530 43 H 2.135924 8.004485 4.045224 6.574026 4.562385 44 H 2.793726 5.177805 2.739591 3.623333 2.602759 45 H 4.102854 4.600615 3.820590 2.524060 3.065587 46 H 4.280473 7.318530 6.165947 2.697495 3.063262 47 H 4.465695 8.553279 6.812674 3.957089 2.528874 48 H 3.114184 7.831493 5.680818 3.791715 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317140 0.000000 38 H 4.726817 2.461832 0.000000 39 H 6.313651 4.961178 4.304435 0.000000 40 H 4.768524 4.301877 4.961565 2.477192 0.000000 41 H 8.273625 8.881344 10.163102 7.390577 5.495529 42 H 11.117506 12.276666 13.954805 11.624534 9.541415 43 H 9.708788 11.156298 13.127255 11.552090 9.245126 44 H 6.014403 7.080890 9.019204 8.232756 6.046764 45 H 4.819554 5.503825 7.300426 6.585300 4.514236 46 H 5.847164 6.912974 8.486588 6.394251 4.059090 47 H 5.423667 7.010779 8.907463 7.566562 5.176772 48 H 6.739573 8.146677 9.955341 8.099987 5.714602 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464172 5.954514 4.501020 0.000000 45 H 4.570538 7.184635 6.069117 1.775148 0.000000 46 H 3.531457 6.473053 6.116029 4.770347 4.395220 47 H 4.927673 6.944878 6.045174 4.950742 4.850769 48 H 3.565332 5.207898 4.621231 4.449633 4.754611 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319813 0.0727029 0.0650476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2303180261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1716788547 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000001 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000122 -0.000000590 -0.000000437 2 9 -0.000000040 -0.000000338 -0.000000226 3 9 0.000000535 0.000000415 0.000000285 4 8 0.000000181 0.000000198 -0.000000064 5 7 -0.000000297 0.000000179 0.000000198 6 7 -0.000000517 0.000000234 0.000000278 7 7 -0.000000523 0.000000287 0.000000457 8 7 0.000000035 -0.000000049 -0.000000177 9 7 -0.000000222 0.000000442 0.000000343 10 6 -0.000000396 0.000000545 0.000000322 11 6 -0.000000355 0.000000290 0.000000072 12 6 -0.000000281 -0.000000217 -0.000000030 13 6 -0.000000037 -0.000000025 -0.000000029 14 6 0.000000221 -0.000000244 -0.000000231 15 6 0.000000480 -0.000000194 -0.000000238 16 6 -0.000000044 -0.000000300 -0.000000235 17 6 -0.000000195 -0.000000436 -0.000000261 18 6 -0.000000209 -0.000000197 -0.000000237 19 6 -0.000000203 0.000000321 0.000000250 20 6 -0.000000139 -0.000000071 -0.000000049 21 6 -0.000000218 -0.000000177 0.000000061 22 6 -0.000000198 -0.000000067 -0.000000021 23 6 -0.000000216 0.000000205 0.000000211 24 6 0.000000045 0.000000230 0.000000315 25 6 0.000000123 0.000000062 0.000000071 26 6 0.000000220 0.000000019 0.000000040 27 6 0.000000288 0.000000237 0.000000038 28 6 0.000000349 0.000000230 0.000000154 29 6 0.000000424 0.000000050 0.000000033 30 6 0.000000283 -0.000000128 -0.000000146 31 6 0.000000164 -0.000000124 -0.000000082 32 1 -0.000000589 0.000000544 0.000000528 33 1 -0.000000345 0.000000120 0.000000173 34 1 0.000000116 0.000000050 0.000000203 35 1 0.000000102 -0.000000354 -0.000000308 36 1 -0.000000192 -0.000000536 -0.000000458 37 1 -0.000000381 -0.000000307 -0.000000218 38 1 -0.000000410 -0.000000067 -0.000000084 39 1 0.000000136 0.000000400 0.000000296 40 1 0.000000182 0.000000169 0.000000029 41 1 0.000000380 0.000000280 0.000000232 42 1 0.000000416 0.000000115 0.000000069 43 1 0.000000160 -0.000000203 -0.000000209 44 1 -0.000000293 -0.000000176 -0.000000136 45 1 -0.000000329 -0.000000100 -0.000000051 46 1 0.000000561 -0.000000114 -0.000000131 47 1 0.000000533 -0.000000386 -0.000000360 48 1 0.000000569 -0.000000217 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000590 RMS 0.000000278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000035 Search for a local minimum. Step number 63 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 24 26 27 28 29 30 33 35 36 40 41 45 46 47 48 20 49 50 51 52 53 54 55 56 58 61 63 DE= 4.55D-12 DEPred=-1.28D-12 R=-3.56D+00 Trust test=-3.56D+00 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= 0 0 0 Eigenvalues --- 0.00161 0.00245 0.00290 0.00303 0.00425 Eigenvalues --- 0.00745 0.00802 0.00958 0.01434 0.01543 Eigenvalues --- 0.01703 0.01734 0.01869 0.01968 0.02052 Eigenvalues --- 0.02086 0.02088 0.02102 0.02115 0.02125 Eigenvalues --- 0.02146 0.02160 0.02176 0.02189 0.02194 Eigenvalues --- 0.02217 0.02245 0.02259 0.02310 0.02375 Eigenvalues --- 0.02473 0.03212 0.03372 0.03884 0.04123 Eigenvalues --- 0.04639 0.05040 0.05160 0.05318 0.05531 Eigenvalues --- 0.05592 0.05831 0.06213 0.06861 0.07207 Eigenvalues --- 0.07508 0.07941 0.08747 0.09575 0.12256 Eigenvalues --- 0.13001 0.13644 0.15059 0.15498 0.15737 Eigenvalues --- 0.15848 0.15922 0.15923 0.15990 0.16015 Eigenvalues --- 0.16053 0.16139 0.16150 0.16541 0.17961 Eigenvalues --- 0.18696 0.19598 0.19759 0.20944 0.21447 Eigenvalues --- 0.22131 0.22438 0.22709 0.22978 0.23258 Eigenvalues --- 0.23673 0.23926 0.23946 0.24192 0.24764 Eigenvalues --- 0.24883 0.25126 0.25647 0.25723 0.26147 Eigenvalues --- 0.26452 0.27316 0.28400 0.28528 0.30123 Eigenvalues --- 0.31847 0.32585 0.33651 0.34040 0.34313 Eigenvalues --- 0.34453 0.34568 0.34918 0.35187 0.35323 Eigenvalues --- 0.35382 0.35437 0.35579 0.35663 0.35768 Eigenvalues --- 0.35873 0.36106 0.36417 0.36691 0.37268 Eigenvalues --- 0.38853 0.39750 0.40041 0.40882 0.41378 Eigenvalues --- 0.42878 0.44248 0.44796 0.45241 0.45501 Eigenvalues --- 0.45852 0.46194 0.46689 0.47471 0.47925 Eigenvalues --- 0.48450 0.49008 0.49967 0.51547 0.52231 Eigenvalues --- 0.54258 0.54789 0.55533 0.56866 0.59954 Eigenvalues --- 0.65693 0.79620 1.31989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.36402841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.60634160D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 -0.00000 0.00000 -0.00000 -0.00000 3.31650 R2 3.26913 -0.00000 0.00000 -0.00000 -0.00000 3.26913 R3 2.58100 0.00000 0.00000 0.00000 0.00000 2.58100 R4 2.54678 -0.00000 0.00000 -0.00000 -0.00000 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84283 0.00000 0.00000 0.00000 0.00000 1.84283 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55923 0.00000 0.00000 0.00000 0.00000 2.55923 R9 2.73527 0.00000 0.00000 0.00000 0.00000 2.73528 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57882 -0.00000 0.00000 0.00000 0.00000 2.57882 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.46453 -0.00000 0.00000 -0.00000 -0.00000 2.46453 R14 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.04304 -0.00000 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1.86805 A3 1.91205 -0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10197 -0.00000 0.00000 -0.00000 -0.00000 2.10197 A5 2.26482 0.00000 0.00000 0.00000 0.00000 2.26482 A6 1.78299 0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78651 0.00000 0.00000 0.00000 0.00000 1.78651 A8 1.96732 0.00000 0.00000 0.00000 0.00000 1.96732 A9 2.01421 -0.00000 0.00000 -0.00000 -0.00000 2.01421 A10 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14790 A12 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A13 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A14 2.21194 0.00000 0.00000 -0.00000 -0.00000 2.21194 A15 1.95501 -0.00000 0.00000 0.00000 0.00000 1.95501 A16 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A17 1.85699 0.00000 0.00000 -0.00000 -0.00000 1.85699 A18 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A19 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A20 1.90124 0.00000 0.00000 -0.00000 -0.00000 1.90124 A21 1.91836 -0.00000 0.00000 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-0.00000 -0.00000 0.00161 D121 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D122 0.00150 -0.00000 0.00000 0.00000 0.00000 0.00150 D123 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.939840D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012834 7.924346 6.660128 2 9 0 -2.047353 10.794582 2.836742 3 9 0 2.376557 9.523826 -0.064616 4 8 0 1.081050 8.395021 4.428875 5 7 0 1.118275 11.148978 5.103255 6 7 0 2.119150 10.854325 5.977000 7 7 0 2.779788 12.463125 4.512590 8 7 0 -0.512579 7.355218 6.483316 9 7 0 3.788985 4.319994 12.032122 10 6 0 3.084690 11.670580 5.580852 11 6 0 1.538747 12.101068 4.236755 12 6 0 -0.117579 10.395735 5.122930 13 6 0 -0.068498 9.165838 4.163054 14 6 0 -1.364867 8.293858 4.347394 15 6 0 -1.341892 7.065299 3.418089 16 6 0 -1.496069 7.845181 5.780783 17 6 0 -2.218981 7.247903 8.040324 18 6 0 -0.892236 7.016361 7.771539 19 6 0 2.999899 4.781356 11.312373 20 6 0 0.106391 6.451572 8.694449 21 6 0 -0.134376 6.378049 10.077390 22 6 0 0.807505 5.830394 10.936993 23 6 0 2.025054 5.346963 10.427790 24 6 0 2.280102 5.425259 9.048958 25 6 0 1.329640 5.971708 8.196307 26 6 0 0.045847 9.656484 2.720279 27 6 0 1.172539 9.349272 1.951804 28 6 0 1.280195 9.835485 0.654519 29 6 0 0.300892 10.631986 0.073378 30 6 0 -0.828029 10.946907 0.829184 31 6 0 -0.932512 10.457540 2.123323 32 1 0 4.041243 11.700807 6.083778 33 1 0 0.914537 12.485599 3.442679 34 1 0 0.968413 8.011566 5.318401 35 1 0 -2.228175 8.916147 4.099643 36 1 0 -2.765641 7.040892 8.948203 37 1 0 -1.057983 6.769541 10.490729 38 1 0 0.614186 5.780900 12.003031 39 1 0 3.220618 5.055691 8.655085 40 1 0 1.525118 6.026211 7.131979 41 1 0 1.961840 8.743147 2.375063 42 1 0 0.426966 10.992442 -0.940755 43 1 0 -1.626506 11.563830 0.433155 44 1 0 -0.946166 11.052336 4.852965 45 1 0 -0.255051 10.056685 6.149957 46 1 0 -0.444955 6.473759 3.611346 47 1 0 -2.223066 6.440137 3.585298 48 1 0 -1.332243 7.379108 2.371521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877365 0.000000 3 F 8.765048 5.440927 0.000000 4 O 4.686140 4.252021 4.810821 0.000000 5 N 5.467007 3.909460 5.561591 2.835570 0.000000 6 N 5.948841 5.217714 6.191738 3.085859 1.360883 7 N 7.665957 5.375294 5.454621 4.409330 2.199203 8 N 2.570301 5.242352 7.478327 2.800280 4.353948 9 N 9.386928 12.670364 13.244088 9.041466 10.088454 10 C 7.237328 5.885183 6.081226 4.008854 2.089727 11 C 6.635859 4.065348 5.083886 3.739142 1.354287 12 C 4.105270 3.018238 5.821648 2.433368 1.447445 13 C 4.055342 2.885789 4.896902 1.409355 2.495045 14 C 2.863752 3.000246 5.914128 2.449364 3.858631 15 C 3.747109 3.839686 5.656895 2.942872 5.056544 16 C 1.755019 4.203600 7.209977 2.961675 4.267190 17 C 1.729948 6.299655 9.591082 5.024803 5.914561 18 C 2.560588 6.321508 8.853119 4.119219 5.314171 19 C 8.226465 11.552920 12.341615 8.007690 9.090669 20 C 4.004634 7.603491 9.555816 4.787701 5.998851 21 C 4.728027 8.694379 10.911507 6.119735 7.005206 22 C 6.105015 9.920052 11.710626 7.000553 7.900406 23 C 6.798418 10.192402 11.298686 6.794761 7.926935 24 C 6.321956 9.281602 9.993237 5.621600 7.048360 25 C 5.002972 7.961729 9.052979 4.486400 6.034548 26 C 5.279985 2.385439 3.633930 2.362675 3.009355 27 C 6.458798 3.638645 2.355012 2.656096 3.629536 28 C 7.625608 4.093231 1.347700 4.044794 4.641415 29 C 7.854768 3.629997 2.357000 4.958126 5.122018 30 C 6.921644 2.353773 3.618482 4.807752 4.700704 31 C 5.597089 1.365809 4.075395 3.691068 3.682908 32 H 8.022085 6.959561 6.731506 4.735997 3.132041 33 H 6.825046 3.464028 4.817751 4.211073 2.141397 34 H 4.202162 4.795691 5.765993 0.975183 3.148349 35 H 2.855774 2.270712 6.238100 3.366146 4.146263 36 H 2.465134 7.208057 10.669493 6.087284 6.837017 37 H 4.452923 8.704213 11.436672 6.630514 7.276018 38 H 6.804135 10.781542 12.757098 8.026172 8.756556 39 H 7.145975 9.723142 9.834116 5.795664 7.359585 40 H 4.941515 7.344996 8.046691 3.621495 5.524852 41 H 6.616615 4.527158 2.594896 2.261664 3.733987 42 H 8.889255 4.520054 2.593330 6.000612 6.085431 43 H 7.344585 2.558532 4.520388 5.773906 5.432841 44 H 4.161884 2.311754 6.128576 3.369092 2.081802 45 H 3.523140 3.838520 6.769802 2.740149 2.043211 46 H 4.241849 4.673029 5.547660 2.586174 5.150452 47 H 3.504453 4.421809 6.632310 3.930696 5.970086 48 H 4.638300 3.520409 4.928466 3.329980 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407506 6.388596 0.000000 9 N 9.063682 11.129799 7.648875 0.000000 10 C 1.324943 1.364653 5.690091 9.805408 0.000000 11 C 2.218037 1.321874 5.637203 11.241726 2.093288 12 C 2.437765 3.611281 3.354313 9.995639 3.476989 13 C 3.305630 4.371156 2.976435 10.014220 4.269248 14 C 4.620605 5.881177 2.483869 10.070195 5.720335 15 C 5.734419 6.879150 3.188640 10.395391 6.743945 16 C 4.707787 6.420021 1.304174 8.912799 5.971349 17 C 6.006910 8.039350 2.312487 7.784777 7.330621 18 C 5.197960 7.332922 1.385093 6.880174 6.502062 19 C 8.131598 10.261339 6.502466 1.163422 8.962083 20 C 5.551574 7.795753 2.467552 5.407881 6.767777 21 C 6.475232 8.745713 3.743697 4.842451 7.654550 22 C 7.180657 9.442244 4.889064 3.517078 8.245095 23 C 7.081626 9.284340 5.102112 2.596151 8.037647 24 C 6.240000 8.388080 4.255154 3.521023 7.188822 25 C 5.421125 7.603367 2.870925 4.846649 6.511371 26 C 4.042233 4.308601 4.446134 11.366601 4.634008 27 C 4.400393 4.340156 5.229768 11.565129 4.713256 28 C 5.483675 4.902854 6.583361 12.890481 5.558105 29 C 6.181283 5.404128 7.244740 13.964942 6.257834 30 C 5.932491 5.374266 6.705889 13.810815 6.197695 31 C 4.931623 4.848932 5.367521 12.575623 5.437268 32 H 2.102944 2.154305 6.307224 9.482765 1.081130 33 H 3.245756 2.150436 6.132124 12.195003 3.153666 34 H 3.136754 4.873067 1.995284 8.164397 4.235078 35 H 5.116664 6.150713 3.325909 10.966087 6.165016 36 H 6.872518 8.934599 3.354215 7.738021 8.185319 37 H 6.866832 9.104039 4.086544 5.645287 8.080150 38 H 8.019826 10.268821 5.849387 3.494916 9.057379 39 H 6.481476 8.498510 4.892971 3.502666 7.295625 40 H 4.999754 7.061817 2.517783 5.661066 6.057818 41 H 4.178011 4.367642 4.992678 10.777825 4.484165 42 H 7.123054 6.118631 8.320395 14.970647 7.074936 43 H 6.728117 6.071733 7.453703 14.708390 6.978936 44 H 3.270906 3.998614 4.063831 10.921830 4.142445 45 H 2.510572 4.205017 2.734113 9.157713 3.752653 46 H 5.600029 6.861757 3.004956 9.668217 6.583639 47 H 6.637781 7.884465 3.487355 10.582467 7.714405 48 H 6.081836 6.880422 4.192765 11.353958 6.944483 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347273 1.560902 0.000000 14 C 4.789370 2.564190 1.573183 0.000000 15 C 5.858948 3.936652 2.566860 1.540614 0.000000 16 C 5.450385 2.972933 2.529652 1.507690 2.492851 17 C 7.220863 4.778695 4.830763 3.932082 4.708257 18 C 6.652715 4.362957 4.280182 3.685126 4.376883 19 C 10.284819 8.919031 8.930370 8.938668 9.294475 20 C 7.337539 5.325630 5.285013 4.945251 5.505829 21 C 8.346574 6.378773 6.538767 6.165816 6.802697 22 C 9.205936 7.449929 7.601238 7.362790 7.916995 23 C 9.175147 7.630367 7.629789 7.559561 7.963975 24 C 8.262768 6.772607 6.586343 6.604497 6.893131 25 C 7.300057 5.577822 5.331453 5.240886 5.582508 26 C 3.241056 2.519114 1.528205 2.548405 3.021092 27 C 3.595482 3.579879 2.542331 3.645706 3.699850 28 C 4.246426 4.715332 3.818013 4.796904 4.710265 29 C 4.585216 5.072368 4.360217 5.148670 5.158206 30 C 4.306421 4.386888 3.855358 4.438994 4.693972 31 C 3.643474 3.108951 2.564277 3.132880 3.653944 32 H 3.135951 4.463434 5.196654 6.621809 7.587620 33 H 1.080769 2.873333 3.536398 4.856427 5.871263 34 H 4.268402 2.627137 1.934517 2.542979 3.137534 35 H 4.934797 2.773250 2.174988 1.092669 2.162326 36 H 8.144377 5.735845 5.889620 4.969863 5.710501 37 H 8.618606 6.545755 6.838186 6.337057 7.084512 38 H 10.055564 8.316728 8.566744 8.297011 8.898154 39 H 8.484554 7.220508 6.920255 7.075917 7.230570 40 H 6.729516 5.082073 4.605582 4.609572 4.805458 41 H 3.862711 3.821754 2.738221 3.893446 3.849379 42 H 5.410335 6.117260 5.443421 6.201414 6.127874 43 H 4.977432 5.063131 4.699989 5.107096 5.406257 44 H 2.766649 1.091129 2.192066 2.835510 4.255812 45 H 3.325290 1.090246 2.185450 2.754721 4.194367 46 H 5.999402 4.215917 2.773697 2.168125 1.091679 47 H 6.828013 4.737525 3.522132 2.180270 1.093276 48 H 5.832546 4.259777 2.828259 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758817 6.635274 5.716771 0.000000 20 C 3.605479 2.543497 1.472415 4.244471 0.000000 21 C 4.739991 3.041687 2.509730 3.728041 1.405667 22 C 5.996026 4.422628 3.783614 2.459265 2.430314 23 C 6.343033 5.227369 4.284056 1.432733 2.811743 24 C 5.549457 4.957935 3.771888 2.460846 2.429818 25 C 4.162847 3.774349 2.491678 3.730492 1.405259 26 C 3.876211 6.263672 5.776286 10.311032 6.779811 27 C 4.903553 7.279302 6.601142 10.574750 7.415969 28 C 6.160157 8.572627 7.957317 11.920212 8.801657 29 C 6.600744 9.015210 8.588247 12.954904 9.583140 30 C 5.880928 8.223012 7.978071 12.750071 9.107337 31 C 4.529793 6.853296 6.614051 11.494414 7.765745 32 H 6.754220 7.927599 7.009407 8.735067 7.060675 33 H 5.728109 7.641383 7.205278 11.208755 8.040129 34 H 2.512997 4.260461 3.235789 7.105554 3.817639 35 H 2.123483 4.279263 4.344737 9.821036 5.712843 36 H 3.505887 1.079785 2.212417 6.628443 2.942832 37 H 4.851033 2.753404 2.735396 4.592862 2.164138 38 H 6.887003 5.087433 4.658454 2.677260 3.413850 39 H 6.187892 5.896859 4.641168 2.680514 3.412981 40 H 3.776500 4.041769 2.689430 4.604383 2.152912 41 H 4.935829 7.197930 6.344248 9.831015 6.973424 42 H 7.666967 10.083769 9.667139 13.976291 10.656427 43 H 6.514789 8.766258 8.664323 13.629488 9.868490 44 H 3.383650 5.123771 4.980972 9.829577 6.085385 45 H 2.562648 3.914048 3.504155 8.066866 4.427406 46 H 2.773463 4.833458 4.219204 8.604480 5.112965 47 H 2.706072 4.527666 4.430322 9.473047 5.615151 48 H 3.444870 5.739238 5.430045 10.269109 6.550528 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405496 0.000000 24 C 2.791987 2.428447 1.404406 0.000000 25 C 2.418042 2.793556 2.419384 1.388884 0.000000 26 C 8.056531 9.095795 9.049583 7.933936 6.724030 27 C 8.749933 9.656571 9.412098 8.184996 7.101157 28 C 10.136339 11.045065 10.780467 9.535015 8.474065 29 C 10.879600 11.888233 11.752364 10.563538 9.421173 30 C 10.338517 11.446462 11.473129 10.378525 9.147822 31 C 8.974767 10.105390 10.189669 9.143805 7.881697 32 H 7.855984 8.274812 7.956556 7.160755 6.681178 33 H 9.078644 10.023371 10.049137 9.118308 8.074656 34 H 5.150971 6.029260 5.858537 4.725100 3.545963 35 H 6.823445 8.092378 8.418698 7.550271 6.173365 36 H 2.939044 4.264735 5.292384 5.299052 4.298817 37 H 1.084972 2.135695 3.395998 3.876675 3.406120 38 H 2.150587 1.084555 2.158757 3.410030 3.878070 39 H 3.876541 3.410335 2.157938 1.084567 2.150665 40 H 3.398994 3.877041 3.402012 2.146149 1.083502 41 H 8.325482 9.117196 8.739821 7.459930 6.478228 42 H 11.958564 12.956560 12.793323 11.585422 10.464631 43 H 11.051246 12.211769 12.323800 11.277221 10.013848 44 H 7.057094 8.207280 8.512233 7.725230 6.493844 45 H 5.382532 6.473506 6.758713 6.023398 4.835890 46 H 6.474207 7.459738 7.337201 6.171946 4.941975 47 H 6.820098 7.975185 8.127807 7.152628 5.839739 48 H 7.862406 8.963501 8.961279 7.839307 6.557022 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435900 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608526 5.552692 6.370216 7.159435 7.203397 33 H 3.046371 3.482215 3.864019 3.894179 3.497780 34 H 3.210470 3.628374 5.017537 5.901055 5.656545 35 H 2.760783 4.045450 5.002272 5.054809 4.096376 36 H 7.316613 8.353890 9.641770 10.052965 9.215735 37 H 8.362582 9.194753 10.564948 11.193134 10.528473 38 H 10.075349 10.680458 12.069464 12.882074 12.394454 39 H 8.152814 8.219698 9.519491 10.642629 10.599184 40 H 5.901713 6.164516 7.518513 8.516792 8.335213 41 H 2.150438 1.081448 2.148979 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735114 3.975685 4.905544 4.957449 4.026895 45 H 3.466034 4.490315 5.710144 6.129018 5.425074 46 H 3.341351 3.693093 4.797934 5.510386 5.281688 47 H 4.030026 4.760409 5.691282 6.022918 5.463815 48 H 2.684624 3.214287 3.975766 4.304626 3.919468 31 32 33 34 35 31 C 0.000000 32 H 6.478360 0.000000 33 H 3.043898 4.167445 0.000000 34 H 4.450261 4.861952 4.851619 0.000000 35 H 2.821431 7.141199 4.800961 3.538618 0.000000 36 H 7.849384 8.732320 8.573176 5.297248 5.226279 37 H 9.144975 8.351090 9.286505 5.692265 6.842752 38 H 11.039559 9.045860 10.877630 7.055893 8.965062 39 H 9.438875 7.172350 9.364332 4.994305 8.083596 40 H 7.124833 6.295288 7.463742 2.746019 5.624412 41 H 3.373394 5.179405 4.030210 3.191449 4.534350 42 H 3.394537 7.931509 4.656365 6.953835 6.063529 43 H 2.135925 8.004479 4.045218 6.574025 4.562385 44 H 2.793727 5.177805 2.739592 3.623331 2.602758 45 H 4.102855 4.600615 3.820591 2.524056 3.065589 46 H 4.280471 7.318533 6.165946 2.697499 3.063262 47 H 4.465694 8.553281 6.812672 3.957092 2.528874 48 H 3.114182 7.831493 5.680814 3.791718 2.480240 36 37 38 39 40 36 H 0.000000 37 H 2.317136 0.000000 38 H 4.726816 2.461832 0.000000 39 H 6.313655 4.961178 4.304435 0.000000 40 H 4.768529 4.301878 4.961565 2.477192 0.000000 41 H 8.273628 8.881356 10.163112 7.390570 5.495518 42 H 11.117508 12.276677 13.954814 11.624528 9.541406 43 H 9.708792 11.156309 13.127262 11.552082 9.245117 44 H 6.014412 7.080906 9.019212 8.232737 6.046742 45 H 4.819570 5.503846 7.300437 6.585277 4.514210 46 H 5.847160 6.912974 8.486591 6.394266 4.059106 47 H 5.423657 7.010771 8.907459 7.566579 5.176791 48 H 6.739568 8.146676 9.955342 8.099999 5.714613 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464174 5.954517 4.501023 0.000000 45 H 4.570537 7.184636 6.069119 1.775148 0.000000 46 H 3.531455 6.473049 6.116026 4.770346 4.395222 47 H 4.927672 6.944876 6.045172 4.950741 4.850771 48 H 3.565332 5.207895 4.621228 4.449632 4.754613 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319812 0.0727029 0.0650475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2300561580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1714169859 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000004 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000082 -0.000000550 -0.000000407 2 9 -0.000000039 -0.000000341 -0.000000276 3 9 0.000000606 0.000000398 0.000000245 4 8 0.000000255 0.000000179 0.000000100 5 7 -0.000000391 0.000000173 0.000000092 6 7 -0.000000420 0.000000277 0.000000206 7 7 -0.000000408 0.000000330 0.000000474 8 7 0.000000107 -0.000000158 -0.000000018 9 7 -0.000000086 0.000000373 0.000000449 10 6 -0.000000420 0.000000487 0.000000397 11 6 -0.000000474 0.000000157 0.000000207 12 6 -0.000000233 -0.000000149 -0.000000091 13 6 -0.000000022 -0.000000071 0.000000032 14 6 0.000000201 -0.000000148 -0.000000323 15 6 0.000000392 -0.000000255 -0.000000246 16 6 -0.000000023 -0.000000421 -0.000000237 17 6 -0.000000058 -0.000000474 -0.000000264 18 6 -0.000000148 -0.000000208 -0.000000195 19 6 -0.000000322 0.000000400 0.000000144 20 6 -0.000000109 -0.000000082 -0.000000055 21 6 -0.000000289 -0.000000107 -0.000000121 22 6 -0.000000231 -0.000000064 -0.000000019 23 6 -0.000000127 0.000000144 0.000000174 24 6 0.000000007 0.000000238 0.000000236 25 6 0.000000000 0.000000114 0.000000086 26 6 0.000000168 0.000000069 -0.000000098 27 6 0.000000232 0.000000228 0.000000167 28 6 0.000000383 0.000000208 0.000000163 29 6 0.000000394 0.000000098 0.000000003 30 6 0.000000201 -0.000000123 -0.000000075 31 6 0.000000254 -0.000000147 -0.000000061 32 1 -0.000000602 0.000000560 0.000000523 33 1 -0.000000372 0.000000118 0.000000142 34 1 0.000000115 0.000000075 0.000000100 35 1 0.000000104 -0.000000320 -0.000000302 36 1 -0.000000116 -0.000000486 -0.000000529 37 1 -0.000000349 -0.000000290 -0.000000249 38 1 -0.000000414 -0.000000043 0.000000004 39 1 0.000000106 0.000000394 0.000000291 40 1 0.000000153 0.000000145 0.000000137 41 1 0.000000369 0.000000288 0.000000232 42 1 0.000000417 0.000000128 0.000000030 43 1 0.000000142 -0.000000201 -0.000000209 44 1 -0.000000296 -0.000000157 -0.000000178 45 1 -0.000000329 -0.000000142 -0.000000028 46 1 0.000000587 -0.000000085 -0.000000104 47 1 0.000000579 -0.000000349 -0.000000354 48 1 0.000000586 -0.000000209 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000606 RMS 0.000000276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000040 Search for a local minimum. Step number 64 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 24 26 27 28 29 35 36 40 41 45 46 47 48 20 49 50 51 52 53 54 55 56 58 61 64 DE= 3.09D-11 DEPred=-2.94D-12 R=-1.05D+01 Trust test=-1.05D+01 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 0 0 0 Eigenvalues --- 0.00007 0.00186 0.00313 0.00355 0.00424 Eigenvalues --- 0.00522 0.00733 0.00964 0.01473 0.01523 Eigenvalues --- 0.01601 0.01726 0.01897 0.01935 0.02050 Eigenvalues --- 0.02066 0.02085 0.02100 0.02107 0.02142 Eigenvalues --- 0.02159 0.02161 0.02169 0.02190 0.02196 Eigenvalues --- 0.02213 0.02235 0.02288 0.02322 0.02444 Eigenvalues --- 0.02576 0.03021 0.03421 0.03744 0.04431 Eigenvalues --- 0.04473 0.04921 0.05226 0.05429 0.05561 Eigenvalues --- 0.05587 0.05838 0.06193 0.06713 0.06904 Eigenvalues --- 0.07316 0.07573 0.08228 0.09752 0.11056 Eigenvalues --- 0.12537 0.12849 0.13514 0.14181 0.15059 Eigenvalues --- 0.15732 0.15781 0.15896 0.15932 0.15987 Eigenvalues --- 0.16011 0.16021 0.16139 0.16350 0.16567 Eigenvalues --- 0.17785 0.18513 0.19323 0.20250 0.20540 Eigenvalues --- 0.21035 0.22100 0.22398 0.22646 0.23100 Eigenvalues --- 0.23452 0.23737 0.23950 0.24359 0.24599 Eigenvalues --- 0.24761 0.25105 0.25287 0.25562 0.26103 Eigenvalues --- 0.26527 0.26731 0.28034 0.28677 0.29739 Eigenvalues --- 0.31003 0.31459 0.31934 0.33452 0.34022 Eigenvalues --- 0.34276 0.34542 0.34711 0.34808 0.35111 Eigenvalues --- 0.35204 0.35382 0.35443 0.35511 0.35675 Eigenvalues --- 0.35845 0.36039 0.36168 0.36540 0.37274 Eigenvalues --- 0.37553 0.38140 0.39302 0.39921 0.41716 Eigenvalues --- 0.43243 0.43405 0.44176 0.44874 0.45008 Eigenvalues --- 0.45513 0.45803 0.46204 0.47205 0.47641 Eigenvalues --- 0.47822 0.48255 0.49385 0.50346 0.51589 Eigenvalues --- 0.52213 0.54112 0.54730 0.56229 0.60464 Eigenvalues --- 0.63188 0.68066 1.24218 Eigenvalue 1 is 7.07D-05 Eigenvector: D7 D6 D65 D18 D5 1 0.26324 0.26117 -0.24036 0.23955 0.23911 D15 D17 D19 D14 D63 1 0.22302 0.21764 0.20818 0.20110 -0.19348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.40855973D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64127 0.35873 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00000 0.00000 0.00000 0.00000 3.31651 R2 3.26913 0.00000 0.00000 0.00000 0.00000 3.26913 R3 2.58100 0.00000 -0.00000 -0.00000 -0.00000 2.58100 R4 2.54678 0.00000 0.00000 0.00000 0.00000 2.54679 R5 2.66329 0.00000 -0.00000 0.00000 0.00000 2.66329 R6 1.84283 0.00000 -0.00000 0.00000 -0.00000 1.84283 R7 2.57170 0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55923 -0.00000 -0.00000 -0.00000 -0.00000 2.55923 R9 2.73528 -0.00000 -0.00000 0.00000 0.00000 2.73528 R10 2.50378 0.00000 -0.00000 0.00000 0.00000 2.50378 R11 2.57882 -0.00000 -0.00000 -0.00000 -0.00000 2.57882 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.46453 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3.13796 D97 -0.00014 -0.00000 -0.00000 0.00000 0.00000 -0.00014 D98 -3.13527 0.00000 -0.00000 0.00000 0.00000 -3.13527 D99 3.13953 -0.00000 -0.00000 0.00000 0.00000 3.13953 D100 0.00440 0.00000 -0.00000 0.00000 0.00000 0.00440 D101 -3.10853 0.00000 0.00000 -0.00000 -0.00000 -3.10853 D102 0.02069 0.00000 0.00000 0.00000 0.00000 0.02069 D103 -0.00112 -0.00000 -0.00000 -0.00000 -0.00000 -0.00112 D104 3.12810 -0.00000 -0.00000 0.00000 0.00000 3.12810 D105 -0.02575 -0.00000 -0.00000 -0.00000 -0.00000 -0.02575 D106 3.10602 0.00000 -0.00000 0.00000 0.00000 3.10602 D107 -3.13252 -0.00000 -0.00000 -0.00000 -0.00000 -3.13252 D108 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D109 -3.14114 -0.00000 -0.00000 0.00000 0.00000 -3.14114 D110 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00229 D111 0.01289 -0.00000 -0.00000 -0.00000 -0.00000 0.01289 D112 -3.12686 0.00000 -0.00000 -0.00000 -0.00000 -3.12686 D113 -3.14126 0.00000 -0.00000 0.00000 0.00000 -3.14126 D114 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D115 -0.00152 0.00000 -0.00000 0.00000 0.00000 -0.00152 D116 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D120 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D121 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D122 0.00150 -0.00000 -0.00000 -0.00000 -0.00000 0.00150 D123 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D124 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.158154D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012833 7.924350 6.660130 2 9 0 -2.047354 10.794579 2.836739 3 9 0 2.376561 9.523827 -0.064614 4 8 0 1.081051 8.395023 4.428877 5 7 0 1.118271 11.148980 5.103256 6 7 0 2.119143 10.854330 5.977005 7 7 0 2.779784 12.463127 4.512594 8 7 0 -0.512579 7.355217 6.483316 9 7 0 3.788986 4.319988 12.032115 10 6 0 3.084684 11.670585 5.580859 11 6 0 1.538745 12.101068 4.236756 12 6 0 -0.117582 10.395736 5.122929 13 6 0 -0.068498 9.165839 4.163054 14 6 0 -1.364866 8.293857 4.347393 15 6 0 -1.341890 7.065297 3.418090 16 6 0 -1.496069 7.845180 5.780783 17 6 0 -2.218978 7.247908 8.040326 18 6 0 -0.892235 7.016363 7.771539 19 6 0 2.999899 4.781351 11.312369 20 6 0 0.106392 6.451572 8.694449 21 6 0 -0.134371 6.378058 10.077391 22 6 0 0.807510 5.830400 10.936993 23 6 0 2.025054 5.346960 10.427787 24 6 0 2.280098 5.425247 9.048954 25 6 0 1.329635 5.971699 8.196305 26 6 0 0.045848 9.656484 2.720279 27 6 0 1.172541 9.349273 1.951805 28 6 0 1.280198 9.835485 0.654520 29 6 0 0.300894 10.631985 0.073377 30 6 0 -0.828028 10.946906 0.829182 31 6 0 -0.932511 10.457538 2.123322 32 1 0 4.041235 11.700814 6.083789 33 1 0 0.914537 12.485597 3.442676 34 1 0 0.968414 8.011567 5.318402 35 1 0 -2.228175 8.916146 4.099642 36 1 0 -2.765637 7.040901 8.948207 37 1 0 -1.057973 6.769558 10.490731 38 1 0 0.614195 5.780913 12.003032 39 1 0 3.220609 5.055672 8.655078 40 1 0 1.525109 6.026195 7.131975 41 1 0 1.961841 8.743148 2.375065 42 1 0 0.426968 10.992440 -0.940756 43 1 0 -1.626506 11.563826 0.433153 44 1 0 -0.946169 11.052337 4.852961 45 1 0 -0.255056 10.056687 6.149956 46 1 0 -0.444952 6.473758 3.611348 47 1 0 -2.223063 6.440135 3.585299 48 1 0 -1.332240 7.379104 2.371521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877364 0.000000 3 F 8.765049 5.440927 0.000000 4 O 4.686141 4.252022 4.810821 0.000000 5 N 5.467002 3.909460 5.561591 2.835568 0.000000 6 N 5.948834 5.217714 6.191742 3.085859 1.360883 7 N 7.665952 5.375296 5.454623 4.409328 2.199203 8 N 2.570301 5.242353 7.478328 2.800281 4.353949 9 N 9.386927 12.670365 13.244084 9.041464 10.088456 10 C 7.237321 5.885185 6.081232 4.008854 2.089727 11 C 6.635856 4.065350 5.083886 3.739139 1.354287 12 C 4.105266 3.018238 5.821648 2.433368 1.447445 13 C 4.055341 2.885789 4.896902 1.409355 2.495045 14 C 2.863753 3.000246 5.914128 2.449365 3.858630 15 C 3.747112 3.839687 5.656897 2.942874 5.056544 16 C 1.755019 4.203601 7.209978 2.961676 4.267190 17 C 1.729948 6.299655 9.591082 5.024802 5.914556 18 C 2.560588 6.321509 8.853118 4.119218 5.314169 19 C 8.226464 11.552920 12.341611 8.007688 9.090671 20 C 4.004633 7.603492 9.555815 4.787700 5.998850 21 C 4.728026 8.694377 10.911503 6.119731 7.005200 22 C 6.105014 9.920052 11.710622 7.000549 7.900402 23 C 6.798417 10.192402 11.298684 6.794759 7.926937 24 C 6.321954 9.281604 9.993237 5.621601 7.048368 25 C 5.002970 7.961732 9.052980 4.486403 6.034556 26 C 5.279986 2.385439 3.633930 2.362675 3.009355 27 C 6.458799 3.638645 2.355012 2.656096 3.629536 28 C 7.625609 4.093231 1.347701 4.044794 4.641416 29 C 7.854769 3.629997 2.357000 4.958127 5.122018 30 C 6.921645 2.353772 3.618483 4.807753 4.700704 31 C 5.597089 1.365809 4.075395 3.691068 3.682907 32 H 8.022077 6.959562 6.731513 4.735998 3.132041 33 H 6.825044 3.464030 4.817747 4.211070 2.141396 34 H 4.202162 4.795692 5.765993 0.975183 3.148349 35 H 2.855774 2.270711 6.238101 3.366147 4.146262 36 H 2.465133 7.208056 10.669492 6.087282 6.837010 37 H 4.452923 8.704209 11.436666 6.630508 7.276006 38 H 6.804135 10.781540 12.757093 8.026167 8.756549 39 H 7.145973 9.723145 9.834117 5.795667 7.359597 40 H 4.941513 7.345000 8.046695 3.621502 5.524865 41 H 6.616615 4.527158 2.594896 2.261664 3.733987 42 H 8.889256 4.520054 2.593331 6.000613 6.085432 43 H 7.344586 2.558531 4.520389 5.773906 5.432841 44 H 4.161882 2.311752 6.128574 3.369092 2.081802 45 H 3.523134 3.838518 6.769803 2.740150 2.043211 46 H 4.241851 4.673029 5.547662 2.586174 5.150451 47 H 3.504457 4.421810 6.632312 3.930698 5.970086 48 H 4.638303 3.520409 4.928468 3.329982 5.261116 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407506 6.388595 0.000000 9 N 9.063684 11.129798 7.648873 0.000000 10 C 1.324943 1.364652 5.690091 9.805408 0.000000 11 C 2.218036 1.321874 5.637204 11.241727 2.093288 12 C 2.437765 3.611281 3.354315 9.995641 3.476989 13 C 3.305631 4.371156 2.976436 10.014219 4.269249 14 C 4.620604 5.881177 2.483869 10.070193 5.720335 15 C 5.734420 6.879151 3.188639 10.395386 6.743946 16 C 4.707786 6.420020 1.304174 8.912797 5.971348 17 C 6.006902 8.039343 2.312487 7.784776 7.330613 18 C 5.197956 7.332918 1.385092 6.880173 6.502058 19 C 8.131599 10.261338 6.502464 1.163422 8.962083 20 C 5.551571 7.795751 2.467551 5.407881 6.767774 21 C 6.475222 8.745703 3.743695 4.842451 7.654538 22 C 7.180650 9.442236 4.889063 3.517079 8.245086 23 C 7.081627 9.284340 5.102110 2.596151 8.037647 24 C 6.240009 8.388087 4.255152 3.521022 7.188831 25 C 5.421135 7.603374 2.870924 4.846648 6.511379 26 C 4.042234 4.308602 4.446135 11.366599 4.634010 27 C 4.400397 4.340157 5.229768 11.565126 4.713260 28 C 5.483678 4.902856 6.583361 12.890477 5.558109 29 C 6.181286 5.404131 7.244740 13.964939 6.257838 30 C 5.932493 5.374268 6.705890 13.810813 6.197698 31 C 4.931624 4.848933 5.367522 12.575621 5.437270 32 H 2.102944 2.154305 6.307223 9.482764 1.081130 33 H 3.245756 2.150437 6.132124 12.195003 3.153666 34 H 3.136756 4.873067 1.995284 8.164394 4.235080 35 H 5.116662 6.150713 3.325909 10.966086 6.165016 36 H 6.872508 8.934590 3.354214 7.738020 8.185308 37 H 6.866815 9.104023 4.086542 5.645288 8.080131 38 H 8.019815 10.268808 5.849386 3.494917 9.057365 39 H 6.481492 8.498523 4.892969 3.502665 7.295641 40 H 4.999772 7.061831 2.517783 5.661065 6.057836 41 H 4.178014 4.367643 4.992678 10.777821 4.484170 42 H 7.123058 6.118635 8.320396 14.970644 7.074942 43 H 6.728118 6.071736 7.453704 14.708388 6.978939 44 H 3.270905 3.998613 4.063835 10.921835 4.142444 45 H 2.510572 4.205017 2.734115 9.157718 3.752653 46 H 5.600029 6.861757 3.004953 9.668210 6.583640 47 H 6.637781 7.884466 3.487353 10.582460 7.714406 48 H 6.081838 6.880424 4.192764 11.353952 6.944485 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347273 1.560902 0.000000 14 C 4.789369 2.564189 1.573183 0.000000 15 C 5.858948 3.936652 2.566861 1.540614 0.000000 16 C 5.450385 2.972933 2.529653 1.507691 2.492851 17 C 7.220858 4.778691 4.830762 3.932083 4.708258 18 C 6.652713 4.362956 4.280181 3.685126 4.376883 19 C 10.284820 8.919034 8.930369 8.938667 9.294470 20 C 7.337538 5.325631 5.285013 4.945251 5.505827 21 C 8.346567 6.378770 6.538764 6.165815 6.802696 22 C 9.205930 7.449927 7.601235 7.362789 7.916993 23 C 9.175148 7.630370 7.629788 7.559560 7.963971 24 C 8.262774 6.772614 6.586345 6.604495 6.893126 25 C 7.300063 5.577829 5.331455 5.240885 5.582503 26 C 3.241055 2.519113 1.528205 2.548405 3.021094 27 C 3.595481 3.579878 2.542331 3.645707 3.699851 28 C 4.246425 4.715331 3.818013 4.796905 4.710267 29 C 4.585216 5.072367 4.360218 5.148671 5.158208 30 C 4.306421 4.386887 3.855358 4.438994 4.693973 31 C 3.643474 3.108950 2.564277 3.132880 3.653946 32 H 3.135951 4.463434 5.196655 6.621809 7.587622 33 H 1.080769 2.873333 3.536396 4.856426 5.871262 34 H 4.268402 2.627139 1.934517 2.542979 3.137533 35 H 4.934797 2.773248 2.174988 1.092669 2.162327 36 H 8.144370 5.735840 5.889618 4.969864 5.710502 37 H 8.618593 6.545746 6.838181 6.337056 7.084513 38 H 10.055556 8.316724 8.566740 8.297010 8.898153 39 H 8.484565 7.220518 6.920258 7.075915 7.230562 40 H 6.729529 5.082085 4.605587 4.609571 4.805451 41 H 3.862710 3.821754 2.738220 3.893446 3.849380 42 H 5.410336 6.117260 5.443422 6.201414 6.127875 43 H 4.977433 5.063130 4.699989 5.107096 5.406258 44 H 2.766648 1.091129 2.192066 2.835510 4.255812 45 H 3.325290 1.090247 2.185450 2.754720 4.194367 46 H 5.999401 4.215917 2.773697 2.168124 1.091680 47 H 6.828013 4.737524 3.522132 2.180270 1.093276 48 H 5.832547 4.259777 2.828260 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373356 0.000000 19 C 7.758816 6.635272 5.716770 0.000000 20 C 3.605478 2.543496 1.472414 4.244470 0.000000 21 C 4.739990 3.041686 2.509729 3.728041 1.405667 22 C 5.996025 4.422627 3.783614 2.459264 2.430314 23 C 6.343032 5.227368 4.284055 1.432732 2.811742 24 C 5.549455 4.957933 3.771886 2.460846 2.429818 25 C 4.162846 3.774347 2.491677 3.730491 1.405258 26 C 3.876211 6.263672 5.776285 10.311030 6.779810 27 C 4.903554 7.279301 6.601141 10.574748 7.415968 28 C 6.160158 8.572627 7.957316 11.920209 8.801656 29 C 6.600745 9.015210 8.588247 12.954902 9.583139 30 C 5.880929 8.223012 7.978071 12.750070 9.107336 31 C 4.529794 6.853296 6.614051 11.494413 7.765745 32 H 6.754218 7.927590 7.009402 8.735067 7.060671 33 H 5.728109 7.641380 7.205276 11.208755 8.040129 34 H 2.512997 4.260459 3.235788 7.105552 3.817638 35 H 2.123483 4.279264 4.344738 9.821034 5.712843 36 H 3.505887 1.079784 2.212416 6.628441 2.942830 37 H 4.851031 2.753404 2.735395 4.592862 2.164137 38 H 6.887002 5.087433 4.658454 2.677260 3.413850 39 H 6.187890 5.896857 4.641167 2.680514 3.412981 40 H 3.776499 4.041766 2.689428 4.604382 2.152912 41 H 4.935829 7.197929 6.344247 9.831012 6.973422 42 H 7.666968 10.083769 9.667139 13.976289 10.656426 43 H 6.514790 8.766257 8.664323 13.629487 9.868489 44 H 3.383651 5.123770 4.980973 9.829581 6.085388 45 H 2.562648 3.914043 3.504155 8.066871 4.427408 46 H 2.773462 4.833459 4.219203 8.604473 5.112962 47 H 2.706071 4.527669 4.430322 9.473041 5.615149 48 H 3.444870 5.739239 5.430044 10.269104 6.550526 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405496 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056528 9.095792 9.049582 7.933938 6.724032 27 C 8.749930 9.656568 9.412096 8.184997 7.101159 28 C 10.136336 11.045062 10.780465 9.535016 8.474067 29 C 10.879597 11.888230 11.752362 10.563539 9.421174 30 C 10.338515 11.446460 11.473129 10.378526 9.147824 31 C 8.974764 10.105388 10.189669 9.143806 7.881699 32 H 7.855970 8.274801 7.956556 7.160765 6.681187 33 H 9.078638 10.023366 10.049137 9.118314 8.074661 34 H 5.150967 6.029257 5.858535 4.725101 3.545965 35 H 6.823444 8.092378 8.418697 7.550271 6.173365 36 H 2.939044 4.264735 5.292382 5.299049 4.298814 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150588 1.084555 2.158757 3.410030 3.878070 39 H 3.876540 3.410335 2.157938 1.084567 2.150665 40 H 3.398993 3.877040 3.402011 2.146149 1.083502 41 H 8.325477 9.117192 8.739818 7.459929 6.478229 42 H 11.958561 12.956557 12.793322 11.585423 10.464632 43 H 11.051243 12.211767 12.323799 11.277222 10.013850 44 H 7.057093 8.207281 8.512237 7.725237 6.493852 45 H 5.382529 6.473505 6.758718 6.023406 4.835898 46 H 6.474204 7.459734 7.337195 6.171939 4.941968 47 H 6.820098 7.975183 8.127802 7.152620 5.839732 48 H 7.862404 8.963499 8.961275 7.839301 6.557017 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389584 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608530 5.552697 6.370223 7.159441 7.203401 33 H 3.046369 3.482211 3.864015 3.894177 3.497778 34 H 3.210471 3.628374 5.017538 5.901056 5.656546 35 H 2.760783 4.045450 5.002273 5.054810 4.096377 36 H 7.316612 8.353889 9.641770 10.052965 9.215734 37 H 8.362577 9.194747 10.564942 11.193129 10.528468 38 H 10.075345 10.680454 12.069459 12.882070 12.394450 39 H 8.152817 8.219699 9.519493 10.642631 10.599186 40 H 5.901718 6.164520 7.518517 8.516796 8.335217 41 H 2.150438 1.081449 2.148980 3.409431 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735112 3.975683 4.905542 4.957447 4.026893 45 H 3.466034 4.490316 5.710145 6.129018 5.425073 46 H 3.341352 3.693095 4.797936 5.510388 5.281689 47 H 4.030027 4.760410 5.691284 6.022920 5.463816 48 H 2.684626 3.214288 3.975768 4.304629 3.919470 31 32 33 34 35 31 C 0.000000 32 H 6.478363 0.000000 33 H 3.043896 4.167445 0.000000 34 H 4.450262 4.861954 4.851618 0.000000 35 H 2.821432 7.141199 4.800961 3.538618 0.000000 36 H 7.849383 8.732307 8.573171 5.297246 5.226279 37 H 9.144970 8.351069 9.286494 5.692260 6.842751 38 H 11.039556 9.045843 10.877623 7.055889 8.965061 39 H 9.438878 7.172369 9.364341 4.994308 8.083595 40 H 7.124837 6.295306 7.463752 2.746026 5.624412 41 H 3.373394 5.179411 4.030206 3.191448 4.534350 42 H 3.394537 7.931516 4.656363 6.953835 6.063530 43 H 2.135924 8.004482 4.045218 6.574026 4.562385 44 H 2.793725 5.177804 2.739592 3.623333 2.602756 45 H 4.102854 4.600614 3.820591 2.524059 3.065587 46 H 4.280472 7.318535 6.165944 2.697497 3.063262 47 H 4.465695 8.553282 6.812671 3.957091 2.528875 48 H 3.114184 7.831497 5.680814 3.791717 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317137 0.000000 38 H 4.726816 2.461832 0.000000 39 H 6.313652 4.961178 4.304435 0.000000 40 H 4.768525 4.301877 4.961564 2.477191 0.000000 41 H 8.273626 8.881350 10.163106 7.390571 5.495522 42 H 11.117508 12.276672 13.954810 11.624529 9.541409 43 H 9.708791 11.156304 13.127259 11.552084 9.245121 44 H 6.014410 7.080900 9.019211 8.232747 6.046753 45 H 4.819563 5.503837 7.300434 6.585289 4.514223 46 H 5.847161 6.912973 8.486588 6.394257 4.059097 47 H 5.423660 7.010774 8.907459 7.566569 5.176780 48 H 6.739570 8.146676 9.955341 8.099991 5.714607 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464173 5.954515 4.501020 0.000000 45 H 4.570538 7.184636 6.069117 1.775149 0.000000 46 H 3.531456 6.473051 6.116027 4.770346 4.395221 47 H 4.927673 6.944878 6.045174 4.950741 4.850770 48 H 3.565333 5.207897 4.621230 4.449632 4.754612 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319812 0.0727029 0.0650476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2301213838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1714822127 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000002 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 4 cycles NFock= 4 Conv=0.10D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000135 -0.000000551 -0.000000511 2 9 -0.000000087 -0.000000279 -0.000000203 3 9 0.000000425 0.000000436 0.000000354 4 8 0.000000013 0.000000175 0.000000015 5 7 -0.000000465 0.000000025 0.000000327 6 7 -0.000000334 0.000000332 0.000000223 7 7 -0.000000357 0.000000506 0.000000377 8 7 -0.000000137 0.000000066 -0.000000643 9 7 -0.000000407 0.000000543 0.000000192 10 6 -0.000000589 0.000000343 0.000000398 11 6 -0.000000281 0.000000170 0.000000213 12 6 -0.000000253 -0.000000054 0.000000040 13 6 0.000000005 -0.000000076 -0.000000012 14 6 0.000000136 -0.000000351 0.000000015 15 6 0.000000550 -0.000000215 -0.000000210 16 6 0.000000211 -0.000000198 -0.000000250 17 6 -0.000000364 -0.000000328 -0.000000409 18 6 -0.000000031 -0.000000269 -0.000000137 19 6 0.000000042 0.000000185 0.000000456 20 6 -0.000000109 -0.000000085 -0.000000026 21 6 -0.000000183 -0.000000239 0.000000178 22 6 -0.000000236 -0.000000009 0.000000012 23 6 -0.000000251 0.000000238 0.000000188 24 6 0.000000079 0.000000190 0.000000304 25 6 0.000000235 0.000000048 0.000000001 26 6 0.000000338 -0.000000119 0.000000066 27 6 0.000000383 0.000000170 0.000000020 28 6 0.000000389 0.000000238 0.000000147 29 6 0.000000421 0.000000029 0.000000077 30 6 0.000000283 -0.000000065 -0.000000251 31 6 0.000000058 -0.000000190 -0.000000164 32 1 -0.000000585 0.000000572 0.000000497 33 1 -0.000000403 0.000000171 0.000000084 34 1 0.000000088 0.000000115 0.000000131 35 1 0.000000187 -0.000000440 -0.000000321 36 1 -0.000000323 -0.000000601 -0.000000245 37 1 -0.000000417 -0.000000283 -0.000000187 38 1 -0.000000414 -0.000000066 -0.000000097 39 1 0.000000130 0.000000391 0.000000301 40 1 0.000000171 0.000000165 0.000000008 41 1 0.000000322 0.000000347 0.000000182 42 1 0.000000445 0.000000112 0.000000097 43 1 0.000000171 -0.000000213 -0.000000197 44 1 -0.000000311 -0.000000224 -0.000000108 45 1 -0.000000310 -0.000000071 -0.000000136 46 1 0.000000488 -0.000000072 -0.000000166 47 1 0.000000569 -0.000000360 -0.000000379 48 1 0.000000574 -0.000000209 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000643 RMS 0.000000289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000067 Search for a local minimum. Step number 65 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 44 45 46 47 48 20 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 DE= -3.41D-11 DEPred=-3.16D-12 R= 1.08D+01 Trust test= 1.08D+01 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 0 0 0 Eigenvalues --- 0.00008 0.00096 0.00269 0.00304 0.00372 Eigenvalues --- 0.00672 0.00712 0.00990 0.01340 0.01535 Eigenvalues --- 0.01573 0.01722 0.01848 0.01883 0.01942 Eigenvalues --- 0.02046 0.02064 0.02091 0.02112 0.02120 Eigenvalues --- 0.02126 0.02153 0.02162 0.02175 0.02189 Eigenvalues --- 0.02213 0.02222 0.02249 0.02285 0.02346 Eigenvalues --- 0.02445 0.02771 0.02833 0.03575 0.03812 Eigenvalues --- 0.04742 0.04936 0.05258 0.05426 0.05549 Eigenvalues --- 0.05616 0.05741 0.06167 0.06703 0.06945 Eigenvalues --- 0.07437 0.07633 0.08575 0.09708 0.10279 Eigenvalues --- 0.12416 0.13363 0.13836 0.14539 0.15148 Eigenvalues --- 0.15588 0.15779 0.15904 0.15981 0.15995 Eigenvalues --- 0.16011 0.16029 0.16093 0.16374 0.16599 Eigenvalues --- 0.17924 0.18593 0.19323 0.19987 0.20535 Eigenvalues --- 0.21042 0.21720 0.22072 0.22468 0.23136 Eigenvalues --- 0.23451 0.23706 0.24131 0.24373 0.24481 Eigenvalues --- 0.24822 0.25023 0.25106 0.25582 0.26065 Eigenvalues --- 0.26768 0.27501 0.28127 0.29648 0.29905 Eigenvalues --- 0.30746 0.31714 0.32108 0.33525 0.33834 Eigenvalues --- 0.34276 0.34417 0.34602 0.34887 0.35109 Eigenvalues --- 0.35238 0.35388 0.35447 0.35624 0.35726 Eigenvalues --- 0.35780 0.35966 0.36109 0.36833 0.37141 Eigenvalues --- 0.37636 0.38615 0.39439 0.40363 0.40420 Eigenvalues --- 0.42929 0.43256 0.43733 0.44747 0.45337 Eigenvalues --- 0.45614 0.45788 0.46658 0.47057 0.47528 Eigenvalues --- 0.47863 0.48741 0.49532 0.50051 0.50727 Eigenvalues --- 0.52027 0.53665 0.55232 0.55940 0.58919 Eigenvalues --- 0.63587 0.68032 1.24232 Eigenvalue 1 is 8.10D-05 Eigenvector: D13 D12 D17 D18 D19 1 0.31095 0.28800 -0.27930 -0.25587 -0.23478 D9 D75 D44 D43 D76 1 -0.21439 -0.17867 -0.17862 -0.17493 -0.17461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-3.19167561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00017536 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 -0.00000 0.00000 0.00001 0.00001 3.31652 R2 3.26913 -0.00000 0.00000 0.00000 0.00000 3.26913 R3 2.58100 0.00000 0.00000 0.00001 0.00001 2.58101 R4 2.54679 -0.00000 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00000 0.00000 0.00001 0.00001 1.84283 R7 2.57170 -0.00000 0.00000 0.00002 0.00002 2.57171 R8 2.55923 0.00000 0.00000 -0.00000 -0.00000 2.55923 R9 2.73528 0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57882 -0.00000 0.00000 -0.00001 -0.00001 2.57881 R12 2.49798 0.00000 0.00000 0.00003 0.00003 2.49801 R13 2.46453 -0.00000 0.00000 -0.00001 -0.00001 2.46453 R14 2.61744 0.00000 0.00000 0.00002 0.00002 2.61747 R15 2.19855 -0.00000 0.00000 -0.00001 -0.00001 2.19853 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04236 0.00000 0.00000 0.00001 0.00001 2.04237 R18 2.94968 0.00000 0.00000 0.00001 0.00001 2.94969 R19 2.06194 -0.00000 0.00000 -0.00001 -0.00001 2.06193 R20 2.06027 -0.00000 0.00000 0.00000 0.00000 2.06027 R21 2.97288 -0.00000 0.00000 0.00000 0.00000 2.97289 R22 2.88789 -0.00000 0.00000 0.00003 0.00003 2.88792 R23 2.91134 0.00000 0.00000 -0.00000 -0.00000 2.91134 R24 2.84912 -0.00000 0.00000 0.00001 0.00001 2.84913 R25 2.06485 -0.00000 0.00000 0.00001 0.00001 2.06485 R26 2.06298 -0.00000 0.00000 0.00002 0.00002 2.06299 R27 2.06599 -0.00000 0.00000 0.00001 0.00001 2.06600 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59527 0.00000 0.00000 0.00003 0.00003 2.59529 R30 2.04050 0.00000 0.00000 -0.00001 -0.00001 2.04049 R31 2.78246 0.00000 0.00000 0.00005 0.00005 2.78251 R32 2.70747 -0.00000 0.00000 -0.00000 -0.00000 2.70747 R33 2.65633 0.00000 0.00000 0.00004 0.00004 2.65636 R34 2.65555 0.00000 0.00000 0.00004 0.00004 2.65560 R35 2.62256 -0.00000 0.00000 0.00002 0.00002 2.62258 R36 2.05030 0.00000 0.00000 0.00001 0.00001 2.05031 R37 2.65600 -0.00000 0.00000 -0.00001 -0.00001 2.65599 R38 2.04951 -0.00000 0.00000 -0.00001 -0.00001 2.04951 R39 2.65394 0.00000 0.00000 0.00000 0.00000 2.65394 R40 2.62461 0.00000 0.00000 0.00002 0.00002 2.62463 R41 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.04752 0.00000 0.00000 0.00003 0.00003 2.04755 R43 2.64181 -0.00000 0.00000 0.00000 0.00000 2.64181 R44 2.64240 0.00000 0.00000 -0.00002 -0.00002 2.64238 R45 2.62593 -0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 -0.00000 0.00000 0.00001 0.00001 2.04365 R47 2.62609 -0.00000 0.00000 -0.00001 -0.00001 2.62608 R48 2.63539 -0.00000 0.00000 -0.00000 -0.00000 2.63539 R49 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62202 0.00000 0.00000 -0.00000 -0.00000 2.62202 R51 2.04841 0.00000 0.00000 0.00001 0.00001 2.04842 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86805 -0.00000 0.00000 0.00002 0.00002 1.86807 A3 1.91205 -0.00000 0.00000 -0.00002 -0.00002 1.91203 A4 2.10197 0.00000 0.00000 -0.00001 -0.00001 2.10196 A5 2.26482 0.00000 0.00000 0.00001 0.00001 2.26483 A6 1.78299 0.00000 0.00000 0.00001 0.00001 1.78300 A7 1.78651 -0.00000 0.00000 -0.00000 -0.00000 1.78651 A8 1.96732 0.00000 0.00000 -0.00000 -0.00000 1.96732 A9 2.01421 0.00000 0.00000 -0.00000 -0.00000 2.01421 A10 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A11 2.14790 -0.00000 0.00000 0.00000 0.00000 2.14790 A12 1.92894 0.00000 0.00000 0.00001 0.00001 1.92894 A13 2.14231 -0.00000 0.00000 -0.00001 -0.00001 2.14230 A14 2.21194 -0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95501 0.00000 0.00000 0.00001 0.00001 1.95502 A16 1.90907 0.00000 0.00000 -0.00004 -0.00004 1.90903 A17 1.85699 -0.00000 0.00000 0.00001 0.00001 1.85699 A18 1.92397 -0.00000 0.00000 0.00000 0.00000 1.92398 A19 1.91582 -0.00000 0.00000 0.00002 0.00002 1.91584 A20 1.90124 -0.00000 0.00000 0.00000 0.00000 1.90124 A21 1.91836 -0.00000 0.00000 0.00004 0.00004 1.91840 A22 1.92504 -0.00000 0.00000 0.00002 0.00002 1.92506 A23 1.86778 0.00000 0.00000 -0.00001 -0.00001 1.86776 A24 1.91640 0.00000 0.00000 -0.00002 -0.00002 1.91638 A25 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92862 -0.00000 0.00000 -0.00003 -0.00003 1.92859 A27 1.93803 -0.00000 0.00000 -0.00002 -0.00002 1.93802 A28 1.92630 -0.00000 0.00000 -0.00002 -0.00002 1.92628 A29 1.88476 0.00000 0.00000 -0.00002 -0.00002 1.88474 A30 1.91501 0.00000 0.00000 -0.00002 -0.00002 1.91500 A31 1.90622 -0.00000 0.00000 0.00006 0.00006 1.90628 A32 1.89261 0.00000 0.00000 0.00002 0.00002 1.89263 A33 1.91514 0.00000 0.00000 -0.00002 -0.00002 1.91512 A34 1.93021 0.00000 0.00000 -0.00000 -0.00000 1.93020 A35 1.92716 0.00000 0.00000 0.00002 0.00002 1.92718 A36 1.90211 -0.00000 0.00000 -0.00000 -0.00000 1.90211 A37 1.89434 -0.00000 0.00000 -0.00000 -0.00000 1.89434 A38 1.89425 -0.00000 0.00000 0.00001 0.00001 1.89426 A39 1.98098 0.00000 0.00000 0.00000 0.00000 1.98098 A40 2.13902 0.00000 0.00000 0.00004 0.00004 2.13907 A41 2.16315 -0.00000 0.00000 -0.00004 -0.00004 2.16310 A42 1.93167 -0.00000 0.00000 -0.00001 -0.00001 1.93166 A43 2.11000 0.00000 0.00000 0.00002 0.00002 2.11002 A44 2.24122 0.00000 0.00000 -0.00001 -0.00001 2.24121 A45 1.98841 -0.00000 0.00000 0.00001 0.00001 1.98841 A46 2.08392 0.00000 0.00000 -0.00002 -0.00002 2.08390 A47 2.21080 0.00000 0.00000 0.00001 0.00001 2.21082 A48 2.11830 0.00000 0.00000 0.00002 0.00002 2.11833 A49 2.09344 0.00000 0.00000 -0.00002 -0.00002 2.09342 A50 2.07144 -0.00000 0.00000 -0.00001 -0.00001 2.07144 A51 2.11038 0.00000 0.00000 -0.00001 -0.00001 2.11037 A52 2.09641 -0.00000 0.00000 -0.00003 -0.00003 2.09638 A53 2.07621 -0.00000 0.00000 0.00004 0.00004 2.07625 A54 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A55 2.10118 -0.00000 0.00000 -0.00002 -0.00002 2.10115 A56 2.08843 -0.00000 0.00000 0.00001 0.00001 2.08844 A57 2.09616 -0.00000 0.00000 0.00001 0.00001 2.09617 A58 2.09972 -0.00000 0.00000 -0.00001 -0.00001 2.09971 A59 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A60 2.09484 0.00000 0.00000 0.00001 0.00001 2.09485 A61 2.08867 0.00000 0.00000 0.00002 0.00002 2.08869 A62 2.09967 -0.00000 0.00000 -0.00003 -0.00003 2.09964 A63 2.10881 -0.00000 0.00000 -0.00001 -0.00001 2.10880 A64 2.08068 0.00000 0.00000 -0.00001 -0.00001 2.08067 A65 2.09367 0.00000 0.00000 0.00002 0.00002 2.09370 A66 2.10449 0.00000 0.00000 0.00001 0.00001 2.10451 A67 2.13486 0.00000 0.00000 -0.00000 -0.00000 2.13486 A68 2.04330 -0.00000 0.00000 -0.00001 -0.00001 2.04329 A69 2.09294 0.00000 0.00000 0.00001 0.00001 2.09295 A70 2.09006 0.00000 0.00000 -0.00001 -0.00001 2.09005 A71 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 -0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 -0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13692 0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A76 2.09443 -0.00000 0.00000 0.00002 0.00002 2.09445 A77 2.12499 -0.00000 0.00000 -0.00001 -0.00001 2.12498 A78 2.07922 -0.00000 0.00000 0.00001 0.00001 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07833 0.00000 0.00000 -0.00001 -0.00001 2.07832 A81 2.08230 0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 A83 2.15023 -0.00000 0.00000 0.00000 0.00000 2.15023 A84 3.13963 -0.00000 0.00000 -0.00004 -0.00004 3.13959 A85 3.14451 0.00000 0.00000 0.00001 0.00001 3.14453 D1 -0.00038 -0.00000 0.00000 -0.00005 -0.00005 -0.00043 D2 3.13234 -0.00000 0.00000 0.00002 0.00002 3.13235 D3 0.00741 0.00000 0.00000 0.00003 0.00003 0.00745 D4 -3.11018 0.00000 0.00000 0.00001 0.00001 -3.11018 D5 1.16545 -0.00000 0.00000 0.00003 0.00003 1.16549 D6 -0.95003 -0.00000 0.00000 0.00002 0.00002 -0.95001 D7 -3.04872 0.00000 0.00000 0.00005 0.00005 -3.04866 D8 0.01089 0.00000 0.00000 0.00002 0.00002 0.01092 D9 3.06182 -0.00000 0.00000 -0.00015 -0.00015 3.06168 D10 -0.01325 -0.00000 0.00000 0.00000 0.00000 -0.01325 D11 3.12866 0.00000 0.00000 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1.34570 -0.00000 0.00000 0.00002 0.00002 1.34572 D67 0.29466 0.00000 0.00000 0.00002 0.00002 0.29468 D68 -2.85675 -0.00000 0.00000 0.00009 0.00009 -2.85665 D69 -0.01286 -0.00000 0.00000 -0.00001 -0.00001 -0.01287 D70 3.13984 -0.00000 0.00000 0.00003 0.00003 3.13987 D71 3.10246 -0.00000 0.00000 0.00001 0.00001 3.10247 D72 -0.02803 -0.00000 0.00000 0.00006 0.00006 -0.02797 D73 2.88349 0.00000 0.00000 -0.00007 -0.00007 2.88343 D74 -0.25866 0.00000 0.00000 -0.00007 -0.00007 -0.25873 D75 -0.26975 0.00000 0.00000 -0.00012 -0.00012 -0.26987 D76 2.87128 0.00000 0.00000 -0.00012 -0.00012 2.87116 D77 3.12911 0.00000 0.00000 -0.00000 -0.00000 3.12911 D78 -0.03346 0.00000 0.00000 -0.00001 -0.00001 -0.03347 D79 -0.01192 0.00000 0.00000 -0.00001 -0.00001 -0.01193 D80 3.10869 0.00000 0.00000 -0.00002 -0.00002 3.10867 D81 -3.13227 -0.00000 0.00000 0.00001 0.00001 -3.13227 D82 0.00290 -0.00000 0.00000 0.00000 0.00000 0.00291 D83 0.00877 -0.00000 0.00000 0.00001 0.00001 0.00878 D84 -3.13924 -0.00000 0.00000 0.00001 0.00001 -3.13923 D85 0.00640 -0.00000 0.00000 0.00000 0.00000 0.00640 D86 3.13809 0.00000 0.00000 -0.00001 -0.00001 3.13809 D87 -3.11446 -0.00000 0.00000 0.00001 0.00001 -3.11444 D88 0.01724 0.00000 0.00000 0.00000 0.00000 0.01724 D89 3.14122 0.00000 0.00000 0.00000 0.00000 3.14123 D90 0.00244 0.00000 0.00000 0.00000 0.00000 0.00244 D91 0.00945 -0.00000 0.00000 0.00001 0.00001 0.00946 D92 -3.12933 -0.00000 0.00000 0.00001 0.00001 -3.12932 D93 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D94 -0.00081 -0.00000 0.00000 -0.00001 -0.00001 -0.00082 D95 -0.00555 0.00000 0.00000 -0.00000 -0.00000 -0.00555 D96 3.13796 0.00000 0.00000 -0.00001 -0.00001 3.13796 D97 -0.00014 -0.00000 0.00000 -0.00001 -0.00001 -0.00014 D98 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D99 3.13953 -0.00000 0.00000 -0.00000 -0.00000 3.13953 D100 0.00440 -0.00000 0.00000 0.00000 0.00000 0.00440 D101 -3.10853 0.00000 0.00000 -0.00005 -0.00005 -3.10858 D102 0.02069 -0.00000 0.00000 -0.00002 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-0.00001 -0.00001 0.00160 D121 3.13344 -0.00000 0.00000 0.00007 0.00007 3.13351 D122 0.00150 0.00000 0.00000 -0.00001 -0.00001 0.00149 D123 -0.00814 -0.00000 0.00000 0.00005 0.00005 -0.00810 D124 -3.14008 0.00000 0.00000 -0.00004 -0.00004 -3.14012 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000638 0.000006 NO RMS Displacement 0.000175 0.000004 NO Predicted change in Energy=-2.899403D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012920 7.924396 6.660184 2 9 0 -2.047333 10.794547 2.836602 3 9 0 2.376696 9.523544 -0.064481 4 8 0 1.080990 8.395114 4.429064 5 7 0 1.118087 11.149135 5.103377 6 7 0 2.118876 10.854518 5.977247 7 7 0 2.779805 12.463023 4.512653 8 7 0 -0.512650 7.355330 6.483315 9 7 0 3.789154 4.319848 12.031810 10 6 0 3.084523 11.670634 5.581078 11 6 0 1.538734 12.101049 4.236772 12 6 0 -0.117747 10.395871 5.122951 13 6 0 -0.068545 9.165917 4.163148 14 6 0 -1.364936 8.293951 4.347414 15 6 0 -1.341895 7.065394 3.418111 16 6 0 -1.496170 7.845245 5.780795 17 6 0 -2.219046 7.247935 8.040362 18 6 0 -0.892285 7.016439 7.771548 19 6 0 3.000060 4.781251 11.312107 20 6 0 0.106393 6.451606 8.694418 21 6 0 -0.134259 6.378107 10.077400 22 6 0 0.807687 5.830403 10.936918 23 6 0 2.025162 5.346906 10.427617 24 6 0 2.280100 5.425179 9.048763 25 6 0 1.329598 5.971673 8.196171 26 6 0 0.045891 9.656487 2.720334 27 6 0 1.172605 9.349200 1.951920 28 6 0 1.280315 9.835293 0.654593 29 6 0 0.301045 10.631756 0.073350 30 6 0 -0.827893 10.946752 0.829099 31 6 0 -0.932427 10.457503 2.123279 32 1 0 4.041033 11.700843 6.084087 33 1 0 0.914616 12.485536 3.442593 34 1 0 0.968301 8.011653 5.318585 35 1 0 -2.228216 8.916282 4.099650 36 1 0 -2.765675 7.040902 8.948251 37 1 0 -1.057818 6.769671 10.490795 38 1 0 0.614454 5.780941 12.002970 39 1 0 3.220559 5.055568 8.654796 40 1 0 1.524980 6.026166 7.131810 41 1 0 1.961873 8.743080 2.375258 42 1 0 0.427122 10.992102 -0.940822 43 1 0 -1.626371 11.563626 0.432987 44 1 0 -0.946284 11.052469 4.852836 45 1 0 -0.255350 10.056897 6.149988 46 1 0 -0.444946 6.473873 3.611426 47 1 0 -2.223064 6.440210 3.585291 48 1 0 -1.332194 7.379186 2.371537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877489 0.000000 3 F 8.765064 5.440934 0.000000 4 O 4.686104 4.252013 4.810837 0.000000 5 N 5.466975 3.909461 5.561779 2.835613 0.000000 6 N 5.948727 5.217715 6.191966 3.085895 1.360892 7 N 7.665944 5.375334 5.454648 4.409177 2.199219 8 N 2.570305 5.242326 7.478175 2.800140 4.353905 9 N 9.386977 12.670365 13.243630 9.041221 10.088456 10 C 7.237236 5.885204 6.081393 4.008779 2.089744 11 C 6.635880 4.065378 5.083944 3.739045 1.354285 12 C 4.105277 3.018217 5.821740 2.433408 1.447438 13 C 4.055355 2.885786 4.896933 1.409354 2.495051 14 C 2.863796 3.000199 5.914096 2.449379 3.858622 15 C 3.747165 3.839580 5.656755 2.942882 5.056538 16 C 1.755027 4.203622 7.209926 2.961636 4.267192 17 C 1.729950 6.299767 9.591023 5.024712 5.914533 18 C 2.560588 6.321545 8.852975 4.119072 5.314124 19 C 8.226523 11.552926 12.341179 8.007442 9.090660 20 C 4.004663 7.603530 9.555594 4.787515 5.998823 21 C 4.728114 8.694478 10.911298 6.119546 7.005140 22 C 6.105104 9.920130 11.710331 7.000328 7.900345 23 C 6.798476 10.192424 11.298319 6.794532 7.926928 24 C 6.321982 9.281580 9.992855 5.621388 7.048406 25 C 5.002984 7.961706 9.052656 4.486198 6.034586 26 C 5.280045 2.385431 3.633941 2.362678 3.009401 27 C 6.458826 3.638638 2.355017 2.656110 3.629658 28 C 7.625649 4.093235 1.347704 4.044809 4.641570 29 C 7.854842 3.630005 2.357002 4.958138 5.122148 30 C 6.921743 2.353777 3.618480 4.807747 4.700771 31 C 5.597195 1.365812 4.075398 3.691062 3.682926 32 H 8.021951 6.959578 6.731681 4.735905 3.132058 33 H 6.825132 3.464074 4.817743 4.210980 2.141394 34 H 4.202098 4.795705 5.766003 0.975186 3.148419 35 H 2.855859 2.270658 6.238106 3.366151 4.146185 36 H 2.465146 7.208198 10.669435 6.087181 6.836976 37 H 4.453021 8.704334 11.436501 6.630320 7.275888 38 H 6.804234 10.781635 12.756800 8.025933 8.756457 39 H 7.145972 9.723063 9.833652 5.795441 7.359655 40 H 4.941482 7.344909 8.046346 3.621309 5.524936 41 H 6.616600 4.527150 2.594905 2.261671 3.734127 42 H 8.889320 4.520054 2.593352 6.000631 6.085592 43 H 7.344692 2.558526 4.520393 5.773898 5.432899 44 H 4.162011 2.311717 6.128606 3.369117 2.081764 45 H 3.523074 3.838470 6.769915 2.740238 2.043211 46 H 4.241866 4.672924 5.547472 2.586151 5.150442 47 H 3.504517 4.421727 6.632163 3.930697 5.970079 48 H 4.638382 3.520284 4.928318 3.330013 5.261116 6 7 8 9 10 6 N 0.000000 7 N 2.273577 0.000000 8 N 4.407420 6.388450 0.000000 9 N 9.063635 11.129591 7.648887 0.000000 10 C 1.324941 1.364648 5.689950 9.805228 0.000000 11 C 2.218030 1.321890 5.637107 11.241623 2.093294 12 C 2.437758 3.611287 3.354314 9.995712 3.476987 13 C 3.305623 4.371059 2.976345 10.014093 4.269188 14 C 4.620586 5.881101 2.483843 10.070158 5.720280 15 C 5.734421 6.879014 3.188603 10.395263 6.743875 16 C 4.707747 6.419971 1.304171 8.912814 5.971285 17 C 6.006785 8.039303 2.312514 7.784846 7.330498 18 C 5.197832 7.332798 1.385105 6.880211 6.501899 19 C 8.131531 10.261127 6.502481 1.163414 8.961888 20 C 5.551463 7.795602 2.467571 5.407893 6.767599 21 C 6.475039 8.745535 3.743741 4.842449 7.654300 22 C 7.180479 9.442038 4.889097 3.517060 8.244835 23 C 7.081551 9.284148 5.102135 2.596141 8.037458 24 C 6.240027 8.387923 4.255169 3.521018 7.188717 25 C 5.421141 7.603225 2.870934 4.846655 6.511270 26 C 4.042281 4.308520 4.446044 11.366411 4.633997 27 C 4.400531 4.340085 5.229641 11.564813 4.713308 28 C 5.483854 4.902863 6.583232 12.890131 5.558228 29 C 6.181435 5.404183 7.244634 13.964664 6.257961 30 C 5.932570 5.374303 6.705806 13.810637 6.197766 31 C 4.931647 4.848906 5.367458 12.575497 5.437274 32 H 2.102942 2.154302 6.307051 9.482507 1.081130 33 H 3.245756 2.150457 6.132054 12.194920 3.153677 34 H 3.136804 4.872963 1.995137 8.164192 4.235025 35 H 5.116576 6.150628 3.325898 10.966089 6.164924 36 H 6.872363 8.934555 3.354236 7.738104 8.185175 37 H 6.866548 9.103834 4.086576 5.645308 8.079836 38 H 8.019589 10.268584 5.849415 3.494903 9.057065 39 H 6.481574 8.498353 4.892963 3.502685 7.295570 40 H 4.999872 7.061707 2.517768 5.661095 6.057802 41 H 4.178175 4.367544 4.992518 10.777426 4.484216 42 H 7.123247 6.118751 8.320282 14.970351 7.075123 43 H 6.728190 6.071818 7.453630 14.708260 6.979027 44 H 3.270885 3.998641 4.063906 10.922006 4.142447 45 H 2.510576 4.205054 2.734186 9.157924 3.752674 46 H 5.600031 6.861570 3.004879 9.668003 6.583540 47 H 6.637772 7.884350 3.487334 10.582361 7.714336 48 H 6.081856 6.880284 4.192725 11.353794 6.944427 11 12 13 14 15 11 C 0.000000 12 C 2.537100 0.000000 13 C 3.347202 1.560907 0.000000 14 C 4.789315 2.564177 1.573185 0.000000 15 C 5.858844 3.936635 2.566847 1.540613 0.000000 16 C 5.450369 2.972962 2.529639 1.507694 2.492839 17 C 7.220867 4.778728 4.830745 3.932114 4.708282 18 C 6.652650 4.362973 4.280111 3.685123 4.376867 19 C 10.284711 8.919099 8.930244 8.938636 9.294357 20 C 7.337466 5.325677 5.284930 4.945249 5.505787 21 C 8.346490 6.378813 6.538698 6.165855 6.802711 22 C 9.205834 7.449975 7.601144 7.362807 7.916967 23 C 9.175054 7.630438 7.629680 7.559545 7.963884 24 C 8.262695 6.772699 6.586235 6.604455 6.892996 25 C 7.299988 5.577904 5.331348 5.240842 5.582380 26 C 3.240995 2.519134 1.528223 2.548396 3.021027 27 C 3.595452 3.579940 2.542356 3.645690 3.699757 28 C 4.246462 4.715406 3.818043 4.796876 4.710134 29 C 4.585278 5.072426 4.360244 5.148636 5.158064 30 C 4.306455 4.386906 3.855368 4.438953 4.693839 31 C 3.643451 3.108945 2.564284 3.132858 3.653855 32 H 3.135959 4.463428 5.196584 6.621741 7.587538 33 H 1.080775 2.873339 3.536336 4.856382 5.871149 34 H 4.268357 2.627217 1.934530 2.543003 3.137549 35 H 4.934719 2.773159 2.174978 1.092673 2.162371 36 H 8.144388 5.735874 5.889602 4.969900 5.710534 37 H 8.618496 6.545747 6.838111 6.337103 7.084561 38 H 10.055441 8.316751 8.566642 8.297032 8.898142 39 H 8.484473 7.220599 6.920121 7.075835 7.230371 40 H 6.729460 5.082164 4.605465 4.609482 4.805261 41 H 3.862672 3.821826 2.738236 3.893427 3.849293 42 H 5.410446 6.117330 5.443451 6.201366 6.127705 43 H 4.977499 5.063138 4.699993 5.107040 5.406106 44 H 2.766653 1.091126 2.192070 2.835514 4.255786 45 H 3.325310 1.090248 2.185468 2.754711 4.194380 46 H 5.999262 4.215902 2.773657 2.168120 1.091689 47 H 6.827932 4.737511 3.522123 2.180268 1.093281 48 H 5.832437 4.259759 2.828266 2.177603 1.092647 16 17 18 19 20 16 C 0.000000 17 C 2.446420 0.000000 18 C 2.239351 1.373371 0.000000 19 C 7.758837 6.635354 5.716815 0.000000 20 C 3.605500 2.543540 1.472441 4.244490 0.000000 21 C 4.740053 3.041786 2.509786 3.728057 1.405687 22 C 5.996077 4.422731 3.783669 2.459266 2.430332 23 C 6.343062 5.227447 4.284103 1.432730 2.811764 24 C 5.549464 4.957987 3.771925 2.460836 2.429839 25 C 4.162845 3.774387 2.491707 3.730497 1.405281 26 C 3.876206 6.263686 5.776226 10.310849 6.779719 27 C 4.903522 7.279268 6.601032 10.574444 7.415803 28 C 6.160123 8.572604 7.957210 11.919878 8.801489 29 C 6.600724 9.015231 8.588179 12.954643 9.583024 30 C 5.880921 8.223069 7.978039 12.749905 9.107275 31 C 4.529804 6.853363 6.614036 11.494297 7.765708 32 H 6.754128 7.927420 7.009193 8.734791 7.060432 33 H 5.728122 7.641451 7.205259 11.208673 8.040099 34 H 2.512956 4.260343 3.235624 7.105340 3.817444 35 H 2.123502 4.279332 4.344762 9.821044 5.712873 36 H 3.505907 1.079781 2.212424 6.628540 2.942869 37 H 4.851093 2.753508 2.735434 4.592902 2.164145 38 H 6.887056 5.087539 4.658503 2.677273 3.413859 39 H 6.187868 5.896890 4.641188 2.680517 3.412994 40 H 3.776458 4.041772 2.689438 4.604407 2.152935 41 H 4.935773 7.197843 6.344088 9.830625 6.973194 42 H 7.666936 10.083783 9.667064 13.976014 10.656304 43 H 6.514781 8.766334 8.664310 13.629371 9.868457 44 H 3.383751 5.123936 4.981097 9.829750 6.085541 45 H 2.562683 3.914062 3.504216 8.067070 4.427539 46 H 2.773427 4.833434 4.219136 8.604274 5.112854 47 H 2.706055 4.527703 4.430323 9.472954 5.615129 48 H 3.444872 5.739278 5.430030 10.268958 6.550478 21 22 23 24 25 21 C 0.000000 22 C 1.387809 0.000000 23 C 2.418497 1.405490 0.000000 24 C 2.792006 2.428443 1.404407 0.000000 25 C 2.418075 2.793571 2.419399 1.388893 0.000000 26 C 8.056466 9.095685 9.049431 7.933768 6.723879 27 C 8.749784 9.656360 9.411836 8.184722 7.100917 28 C 10.136195 11.044851 10.780187 9.534714 8.473807 29 C 10.879524 11.888094 11.752152 10.563293 9.420962 30 C 10.338506 11.446403 11.473000 10.378356 9.147673 31 C 8.974775 10.105359 10.189581 9.143684 7.881589 32 H 7.855643 8.274452 7.956287 7.160597 6.681031 33 H 9.078628 10.023329 10.049075 9.118242 8.074598 34 H 5.150770 6.029039 5.858331 4.724923 3.545781 35 H 6.823525 8.092440 8.418720 7.550261 6.173350 36 H 2.939154 4.264859 5.292473 5.299105 4.298853 37 H 1.084979 2.135734 3.396030 3.876701 3.406149 38 H 2.150580 1.084552 2.158755 3.410027 3.878083 39 H 3.876560 3.410337 2.157950 1.084567 2.150656 40 H 3.399034 3.877070 3.402046 2.146183 1.083517 41 H 8.325254 9.116899 8.739478 7.459585 6.477924 42 H 11.958483 12.956415 12.793099 11.585162 10.464408 43 H 11.051276 12.211759 12.323714 11.277085 10.013727 44 H 7.057273 8.207462 8.512410 7.725396 6.493998 45 H 5.382632 6.473639 6.758910 6.023639 4.836112 46 H 6.474142 7.459623 7.337026 6.171732 4.941771 47 H 6.820150 7.975194 8.127740 7.152503 5.839619 48 H 7.862413 8.963458 8.961163 7.839143 6.556874 26 27 28 29 30 26 C 0.000000 27 C 1.397988 0.000000 28 C 2.413103 1.389585 0.000000 29 C 2.832451 2.435896 1.389664 0.000000 30 C 2.450521 2.795512 2.389630 1.394589 0.000000 31 C 1.398287 2.385132 2.727712 2.398755 1.387513 32 H 5.608510 5.552739 6.370341 7.159568 7.203470 33 H 3.046287 3.482136 3.863997 3.894197 3.497791 34 H 3.210486 3.628389 5.017553 5.901073 5.656553 35 H 2.760793 4.045460 5.002279 5.054810 4.096366 36 H 7.316634 8.353858 9.641755 10.053003 9.215817 37 H 8.362531 9.194626 10.564837 11.193095 10.528496 38 H 10.075239 10.680244 12.069251 12.881943 12.394408 39 H 8.152595 8.219364 9.519116 10.642305 10.598941 40 H 5.901530 6.164251 7.518222 8.516533 8.335007 41 H 2.150437 1.081454 2.148986 3.409433 3.876799 42 H 3.915773 3.409227 2.147439 1.083647 2.170194 43 H 3.415494 3.878802 3.388962 2.170864 1.083977 44 H 2.735094 3.975692 4.905559 4.957450 4.026866 45 H 3.466064 4.490397 5.710232 6.129075 5.425081 46 H 3.341256 3.692957 4.797763 5.510215 5.281537 47 H 4.029981 4.760325 5.691156 6.022783 5.463700 48 H 2.684562 3.214195 3.975621 4.304456 3.919306 31 32 33 34 35 31 C 0.000000 32 H 6.478364 0.000000 33 H 3.043859 4.167459 0.000000 34 H 4.450273 4.861871 4.851583 0.000000 35 H 2.821431 7.141096 4.800905 3.538627 0.000000 36 H 7.849472 8.732111 8.573263 5.297114 5.226361 37 H 9.145007 8.350678 9.286482 5.692050 6.842843 38 H 11.039536 9.045433 10.877580 7.055657 8.965133 39 H 9.438692 7.172266 9.364233 4.994138 8.083540 40 H 7.124674 6.295253 7.463667 2.745876 5.624344 41 H 3.373383 5.179447 4.030128 3.191448 4.534354 42 H 3.394538 7.931709 4.656429 6.953857 6.063515 43 H 2.135920 8.004575 4.045277 6.574032 4.562353 44 H 2.793682 5.177808 2.739601 3.623412 2.602679 45 H 4.102841 4.600631 3.820614 2.524198 3.065467 46 H 4.280365 7.318420 6.165793 2.697485 3.063295 47 H 4.465632 8.553195 6.812589 3.957089 2.528937 48 H 3.114077 7.831431 5.680680 3.791752 2.480301 36 37 38 39 40 36 H 0.000000 37 H 2.317279 0.000000 38 H 4.726952 2.461860 0.000000 39 H 6.313689 4.961205 4.304442 0.000000 40 H 4.768529 4.301909 4.961591 2.477203 0.000000 41 H 8.273533 8.881149 10.162806 7.390171 5.495205 42 H 11.117541 12.276638 13.954679 11.624183 9.541133 43 H 9.708902 11.156377 13.127271 11.551870 9.244929 44 H 6.014588 7.081057 9.019386 8.232879 6.046866 45 H 4.819568 5.503855 7.300531 6.585537 4.514459 46 H 5.847137 6.912946 8.486489 6.393989 4.058836 47 H 5.423707 7.010871 8.907494 7.566383 5.176588 48 H 6.739620 8.146726 9.955317 8.099760 5.714395 41 42 43 44 45 41 H 0.000000 42 H 4.290682 0.000000 43 H 4.960181 2.535907 0.000000 44 H 4.464196 5.954525 4.500985 0.000000 45 H 4.570643 7.184703 6.069105 1.775149 0.000000 46 H 3.531315 6.472856 6.115866 4.770322 4.395259 47 H 4.927584 6.944704 6.045036 4.950734 4.850772 48 H 3.565263 5.207694 4.621044 4.449582 4.754621 46 47 48 46 H 0.000000 47 H 1.778629 0.000000 48 H 1.773169 1.774409 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319712 0.0727044 0.0650494 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2335647450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1749250578 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000021 0.000014 -0.000026 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000419 -0.000002612 -0.000004990 2 9 0.000002084 0.000003287 -0.000001849 3 9 -0.000001737 0.000000863 0.000001899 4 8 0.000000347 0.000006075 -0.000000007 5 7 0.000019273 -0.000002369 0.000004498 6 7 -0.000005309 -0.000002001 0.000003825 7 7 -0.000018650 0.000003611 -0.000000521 8 7 -0.000006639 -0.000009684 0.000016669 9 7 0.000012348 -0.000006123 0.000009647 10 6 -0.000001869 -0.000005031 -0.000004165 11 6 0.000008765 0.000005282 -0.000004007 12 6 0.000000493 0.000001978 0.000000537 13 6 0.000000296 0.000002442 -0.000009880 14 6 0.000001934 -0.000000013 0.000003692 15 6 -0.000000533 -0.000005099 0.000001190 16 6 -0.000000009 0.000007869 0.000001146 17 6 0.000020790 0.000000802 -0.000007031 18 6 0.000002034 -0.000005550 0.000006065 19 6 -0.000013377 0.000006393 -0.000005530 20 6 0.000004274 -0.000000513 0.000000093 21 6 0.000004103 0.000000536 -0.000018330 22 6 -0.000012020 0.000006118 -0.000001756 23 6 0.000002302 0.000000101 -0.000006780 24 6 -0.000005433 0.000004660 -0.000010135 25 6 -0.000012478 0.000004527 0.000005224 26 6 0.000005278 -0.000003368 0.000007225 27 6 0.000003665 -0.000003457 0.000003832 28 6 0.000004130 -0.000001070 0.000001180 29 6 -0.000002932 0.000000988 -0.000000628 30 6 -0.000004925 0.000003101 -0.000001437 31 6 -0.000007085 -0.000001416 -0.000002727 32 1 -0.000000648 0.000000763 0.000000817 33 1 0.000003787 -0.000001544 0.000002056 34 1 -0.000002413 0.000001859 -0.000001076 35 1 0.000000508 -0.000006619 -0.000001402 36 1 -0.000002062 -0.000001233 0.000001197 37 1 0.000004532 -0.000003327 0.000000833 38 1 0.000000385 -0.000001100 0.000002184 39 1 0.000000860 -0.000000457 0.000002632 40 1 0.000000265 -0.000001422 0.000010358 41 1 -0.000001481 0.000002920 -0.000001515 42 1 0.000002195 0.000000208 0.000001156 43 1 0.000002434 -0.000001146 0.000000207 44 1 -0.000005149 -0.000002512 -0.000000528 45 1 0.000000375 -0.000000612 -0.000001522 46 1 -0.000004791 0.000003245 -0.000001438 47 1 0.000002926 0.000000893 -0.000002156 48 1 -0.000000426 -0.000000243 0.000001247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020790 RMS 0.000005505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019716 RMS 0.000003937 Search for a local minimum. Step number 66 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 DE= 7.69D-09 DEPred=-2.90D-11 R=-2.65D+02 Trust test=-2.65D+02 RLast= 6.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 0 0 0 Eigenvalues --- 0.00003 0.00086 0.00255 0.00279 0.00435 Eigenvalues --- 0.00602 0.00887 0.00970 0.01322 0.01522 Eigenvalues --- 0.01565 0.01733 0.01780 0.01911 0.01992 Eigenvalues --- 0.02044 0.02084 0.02091 0.02114 0.02137 Eigenvalues --- 0.02147 0.02164 0.02172 0.02184 0.02200 Eigenvalues --- 0.02212 0.02225 0.02250 0.02274 0.02319 Eigenvalues --- 0.02450 0.02904 0.03378 0.03968 0.04535 Eigenvalues --- 0.04808 0.05059 0.05270 0.05435 0.05490 Eigenvalues --- 0.05575 0.05766 0.06129 0.06877 0.07226 Eigenvalues --- 0.07613 0.08074 0.08737 0.09592 0.10270 Eigenvalues --- 0.12339 0.13407 0.13555 0.14325 0.15110 Eigenvalues --- 0.15627 0.15719 0.15883 0.15971 0.15985 Eigenvalues --- 0.16016 0.16031 0.16080 0.16430 0.16565 Eigenvalues --- 0.17672 0.19074 0.19160 0.19501 0.19790 Eigenvalues --- 0.21870 0.22074 0.22389 0.22878 0.23452 Eigenvalues --- 0.23636 0.24165 0.24247 0.24385 0.24629 Eigenvalues --- 0.24888 0.25102 0.25293 0.25519 0.26069 Eigenvalues --- 0.27293 0.28018 0.28269 0.28698 0.30422 Eigenvalues --- 0.30887 0.31596 0.32925 0.33614 0.34131 Eigenvalues --- 0.34305 0.34563 0.34673 0.34949 0.35082 Eigenvalues --- 0.35262 0.35422 0.35494 0.35631 0.35663 Eigenvalues --- 0.35861 0.36041 0.36372 0.36577 0.37435 Eigenvalues --- 0.37655 0.37988 0.39282 0.40013 0.40744 Eigenvalues --- 0.42781 0.43521 0.44673 0.45146 0.45349 Eigenvalues --- 0.45506 0.45964 0.46699 0.47322 0.47431 Eigenvalues --- 0.48370 0.48444 0.48990 0.49967 0.50521 Eigenvalues --- 0.52020 0.53658 0.54936 0.55485 0.57935 Eigenvalues --- 0.62348 0.64328 1.25246 Eigenvalue 1 is 3.41D-05 Eigenvector: D65 D67 D63 D66 D68 1 -0.41526 -0.41188 -0.40338 -0.27116 -0.26778 D64 D6 D7 D5 D76 1 -0.25929 0.19905 0.17448 0.16516 -0.12440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.04002481D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.00101 0.74721 0.25178 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017593 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 -0.00001 -0.00001 -0.00000 -0.00001 3.31650 R2 3.26913 -0.00000 -0.00000 -0.00000 -0.00000 3.26913 R3 2.58101 -0.00000 -0.00001 0.00000 -0.00001 2.58101 R4 2.54679 -0.00000 -0.00001 -0.00000 -0.00001 2.54678 R5 2.66329 -0.00001 0.00000 -0.00000 0.00000 2.66329 R6 1.84283 -0.00000 -0.00001 0.00000 -0.00001 1.84283 R7 2.57171 -0.00001 -0.00002 -0.00000 -0.00002 2.57170 R8 2.55923 0.00000 0.00000 0.00000 0.00000 2.55923 R9 2.73526 0.00001 0.00001 0.00000 0.00001 2.73528 R10 2.50378 -0.00000 0.00000 -0.00000 0.00000 2.50378 R11 2.57881 0.00000 0.00001 0.00000 0.00001 2.57882 R12 2.49801 -0.00002 -0.00003 0.00000 -0.00003 2.49798 R13 2.46453 0.00001 0.00001 -0.00000 0.00001 2.46453 R14 2.61747 -0.00001 -0.00002 0.00000 -0.00002 2.61745 R15 2.19853 0.00002 0.00001 -0.00000 0.00001 2.19855 R16 2.04304 0.00000 0.00000 -0.00000 0.00000 2.04304 R17 2.04237 -0.00000 -0.00001 0.00000 -0.00001 2.04236 R18 2.94969 -0.00000 -0.00001 -0.00000 -0.00001 2.94968 R19 2.06193 0.00000 0.00001 -0.00000 0.00001 2.06194 R20 2.06027 -0.00000 -0.00000 -0.00000 -0.00000 2.06027 R21 2.97289 0.00001 -0.00000 -0.00000 -0.00000 2.97288 R22 2.88792 -0.00001 -0.00003 -0.00000 -0.00004 2.88789 R23 2.91134 0.00000 0.00000 0.00000 0.00000 2.91134 R24 2.84913 0.00000 -0.00001 -0.00000 -0.00001 2.84912 R25 2.06485 -0.00000 -0.00001 -0.00000 -0.00001 2.06485 R26 2.06299 -0.00001 -0.00002 -0.00000 -0.00002 2.06298 R27 2.06600 -0.00000 -0.00001 -0.00000 -0.00001 2.06599 R28 2.06480 -0.00000 -0.00000 0.00000 -0.00000 2.06480 R29 2.59529 -0.00002 -0.00003 0.00000 -0.00003 2.59527 R30 2.04049 0.00000 0.00001 0.00000 0.00001 2.04050 R31 2.78251 -0.00002 -0.00005 0.00000 -0.00005 2.78246 R32 2.70747 0.00000 0.00000 0.00000 0.00000 2.70747 R33 2.65636 -0.00002 -0.00004 0.00000 -0.00004 2.65633 R34 2.65560 -0.00002 -0.00004 0.00000 -0.00004 2.65555 R35 2.62258 -0.00001 -0.00002 -0.00000 -0.00002 2.62256 R36 2.05031 -0.00000 -0.00001 0.00000 -0.00001 2.05030 R37 2.65599 0.00000 0.00001 -0.00000 0.00001 2.65600 R38 2.04951 0.00000 0.00001 -0.00000 0.00000 2.04951 R39 2.65394 -0.00000 -0.00000 -0.00000 -0.00000 2.65394 R40 2.62463 -0.00001 -0.00002 0.00000 -0.00002 2.62461 R41 2.04953 0.00000 -0.00000 0.00000 -0.00000 2.04953 R42 2.04755 -0.00001 -0.00003 0.00000 -0.00003 2.04752 R43 2.64181 -0.00000 -0.00000 -0.00000 -0.00000 2.64181 R44 2.64238 0.00001 0.00002 0.00000 0.00002 2.64240 R45 2.62593 -0.00000 -0.00000 -0.00000 -0.00000 2.62593 R46 2.04365 -0.00000 -0.00001 -0.00000 -0.00001 2.04364 R47 2.62608 0.00000 0.00001 -0.00000 0.00000 2.62609 R48 2.63539 0.00000 0.00000 -0.00000 0.00000 2.63539 R49 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R50 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R51 2.04842 -0.00000 -0.00001 0.00000 -0.00001 2.04841 A1 1.55632 -0.00000 -0.00001 0.00000 -0.00001 1.55631 A2 1.86807 -0.00001 -0.00002 0.00000 -0.00002 1.86805 A3 1.91203 0.00001 0.00002 -0.00000 0.00002 1.91205 A4 2.10196 -0.00000 0.00001 0.00000 0.00001 2.10197 A5 2.26483 -0.00000 -0.00001 -0.00000 -0.00001 2.26482 A6 1.78300 -0.00001 -0.00001 0.00000 -0.00001 1.78299 A7 1.78651 0.00000 0.00000 -0.00000 0.00000 1.78651 A8 1.96732 0.00000 0.00000 -0.00000 0.00000 1.96732 A9 2.01421 0.00000 0.00000 0.00000 0.00000 2.01421 A10 2.12105 -0.00000 0.00000 0.00000 0.00000 2.12105 A11 2.14790 -0.00000 -0.00000 -0.00000 -0.00000 2.14790 A12 1.92894 -0.00000 -0.00001 0.00000 -0.00001 1.92894 A13 2.14230 0.00000 0.00001 -0.00000 0.00001 2.14231 A14 2.21194 -0.00000 -0.00000 -0.00000 -0.00000 2.21194 A15 1.95502 -0.00000 -0.00001 0.00000 -0.00001 1.95501 A16 1.90903 0.00000 0.00004 -0.00000 0.00004 1.90907 A17 1.85699 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D115 -0.00152 0.00000 0.00001 -0.00000 0.00001 -0.00152 D116 3.13817 -0.00000 -0.00003 -0.00000 -0.00004 3.13813 D117 -0.00035 -0.00000 -0.00001 -0.00000 -0.00001 -0.00035 D118 3.14126 -0.00000 -0.00003 -0.00000 -0.00004 3.14122 D119 -3.14000 0.00000 0.00004 0.00000 0.00004 -3.13997 D120 0.00160 -0.00000 0.00001 0.00000 0.00001 0.00161 D121 3.13351 -0.00000 -0.00007 -0.00000 -0.00007 3.13344 D122 0.00149 0.00000 0.00001 0.00000 0.00001 0.00150 D123 -0.00810 -0.00000 -0.00005 -0.00000 -0.00005 -0.00814 D124 -3.14012 0.00000 0.00004 0.00000 0.00004 -3.14008 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000641 0.000006 NO RMS Displacement 0.000176 0.000004 NO Predicted change in Energy=-7.782458D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012834 7.924349 6.660129 2 9 0 -2.047354 10.794579 2.836740 3 9 0 2.376561 9.523828 -0.064613 4 8 0 1.081050 8.395022 4.428877 5 7 0 1.118272 11.148979 5.103257 6 7 0 2.119145 10.854327 5.977004 7 7 0 2.779785 12.463126 4.512594 8 7 0 -0.512580 7.355217 6.483315 9 7 0 3.788987 4.319992 12.032117 10 6 0 3.084686 11.670582 5.580858 11 6 0 1.538745 12.101068 4.236757 12 6 0 -0.117582 10.395735 5.122930 13 6 0 -0.068499 9.165838 4.163055 14 6 0 -1.364867 8.293857 4.347393 15 6 0 -1.341891 7.065297 3.418090 16 6 0 -1.496070 7.845180 5.780782 17 6 0 -2.218979 7.247906 8.040326 18 6 0 -0.892235 7.016362 7.771538 19 6 0 2.999900 4.781354 11.312369 20 6 0 0.106392 6.451572 8.694448 21 6 0 -0.134371 6.378058 10.077390 22 6 0 0.807510 5.830402 10.936992 23 6 0 2.025054 5.346962 10.427787 24 6 0 2.280099 5.425249 9.048954 25 6 0 1.329636 5.971700 8.196304 26 6 0 0.045848 9.656483 2.720279 27 6 0 1.172540 9.349273 1.951806 28 6 0 1.280198 9.835486 0.654521 29 6 0 0.300895 10.631986 0.073378 30 6 0 -0.828028 10.946906 0.829183 31 6 0 -0.932512 10.457538 2.123322 32 1 0 4.041237 11.700809 6.083786 33 1 0 0.914536 12.485599 3.442679 34 1 0 0.968413 8.011567 5.318402 35 1 0 -2.228176 8.916145 4.099641 36 1 0 -2.765639 7.040898 8.948205 37 1 0 -1.057974 6.769557 10.490731 38 1 0 0.614195 5.780914 12.003031 39 1 0 3.220610 5.055675 8.655079 40 1 0 1.525110 6.026196 7.131974 41 1 0 1.961841 8.743149 2.375066 42 1 0 0.426969 10.992442 -0.940755 43 1 0 -1.626505 11.563827 0.433153 44 1 0 -0.946168 11.052336 4.852962 45 1 0 -0.255056 10.056686 6.149956 46 1 0 -0.444954 6.473758 3.611348 47 1 0 -2.223064 6.440135 3.585297 48 1 0 -1.332240 7.379105 2.371521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877364 0.000000 3 F 8.765048 5.440927 0.000000 4 O 4.686140 4.252021 4.810821 0.000000 5 N 5.467003 3.909461 5.561590 2.835568 0.000000 6 N 5.948835 5.217715 6.191739 3.085858 1.360883 7 N 7.665953 5.375297 5.454621 4.409328 2.199203 8 N 2.570300 5.242352 7.478327 2.800280 4.353948 9 N 9.386927 12.670364 13.244082 9.041463 10.088453 10 C 7.237322 5.885185 6.081228 4.008853 2.089727 11 C 6.635856 4.065351 5.083885 3.739140 1.354287 12 C 4.105267 3.018238 5.821647 2.433368 1.447445 13 C 4.055340 2.885789 4.896902 1.409355 2.495045 14 C 2.863753 3.000246 5.914128 2.449364 3.858631 15 C 3.747111 3.839686 5.656896 2.942873 5.056545 16 C 1.755019 4.203600 7.209978 2.961676 4.267189 17 C 1.729948 6.299655 9.591081 5.024802 5.914557 18 C 2.560587 6.321508 8.853117 4.119217 5.314168 19 C 8.226465 11.552919 12.341610 8.007687 9.090668 20 C 4.004634 7.603491 9.555814 4.787698 5.998848 21 C 4.728027 8.694377 10.911502 6.119730 7.005198 22 C 6.105015 9.920051 11.710621 7.000548 7.900399 23 C 6.798418 10.192401 11.298682 6.794758 7.926933 24 C 6.321955 9.281603 9.993235 5.621600 7.048365 25 C 5.002971 7.961731 9.052978 4.486401 6.034553 26 C 5.279985 2.385439 3.633930 2.362675 3.009355 27 C 6.458798 3.638645 2.355012 2.656095 3.629536 28 C 7.625608 4.093231 1.347701 4.044794 4.641415 29 C 7.854768 3.629997 2.357000 4.958126 5.122018 30 C 6.921645 2.353773 3.618482 4.807752 4.700704 31 C 5.597089 1.365809 4.075395 3.691068 3.682908 32 H 8.022079 6.959563 6.731508 4.735996 3.132041 33 H 6.825044 3.464031 4.817749 4.211072 2.141397 34 H 4.202162 4.795691 5.765992 0.975183 3.148348 35 H 2.855774 2.270711 6.238101 3.366146 4.146263 36 H 2.465134 7.208056 10.669492 6.087282 6.837011 37 H 4.452924 8.704209 11.436665 6.630508 7.276005 38 H 6.804135 10.781539 12.757091 8.026166 8.756546 39 H 7.145974 9.723145 9.834116 5.795666 7.359594 40 H 4.941514 7.345000 8.046693 3.621501 5.524863 41 H 6.616615 4.527158 2.594896 2.261664 3.733986 42 H 8.889256 4.520054 2.593330 6.000612 6.085432 43 H 7.344586 2.558532 4.520389 5.773905 5.432841 44 H 4.161883 2.311753 6.128573 3.369092 2.081802 45 H 3.523134 3.838519 6.769802 2.740149 2.043211 46 H 4.241850 4.673029 5.547663 2.586174 5.150452 47 H 3.504457 4.421809 6.632312 3.930697 5.970087 48 H 4.638302 3.520409 4.928468 3.329980 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407504 6.388594 0.000000 9 N 9.063680 11.129795 7.648874 0.000000 10 C 1.324943 1.364653 5.690090 9.805404 0.000000 11 C 2.218037 1.321875 5.637203 11.241724 2.093288 12 C 2.437765 3.611281 3.354314 9.995639 3.476989 13 C 3.305630 4.371156 2.976435 10.014218 4.269248 14 C 4.620604 5.881177 2.483868 10.070193 5.720335 15 C 5.734419 6.879151 3.188639 10.395387 6.743945 16 C 4.707786 6.420020 1.304174 8.912798 5.971347 17 C 6.006903 8.039344 2.312487 7.784776 7.330614 18 C 5.197955 7.332918 1.385092 6.880173 6.502057 19 C 8.131595 10.261335 6.502465 1.163422 8.962079 20 C 5.551570 7.795749 2.467551 5.407881 6.767772 21 C 6.475221 8.745702 3.743696 4.842451 7.654537 22 C 7.180647 9.442234 4.889064 3.517078 8.245084 23 C 7.081623 9.284337 5.102111 2.596151 8.037643 24 C 6.240005 8.388084 4.255154 3.521022 7.188827 25 C 5.421131 7.603372 2.870925 4.846649 6.511376 26 C 4.042233 4.308602 4.446134 11.366598 4.634009 27 C 4.400394 4.340156 5.229767 11.565125 4.713257 28 C 5.483676 4.902855 6.583360 12.890476 5.558106 29 C 6.181284 5.404130 7.244739 13.964938 6.257836 30 C 5.932492 5.374268 6.705889 13.810813 6.197697 31 C 4.931624 4.848933 5.367520 12.575621 5.437270 32 H 2.102944 2.154305 6.307222 9.482760 1.081130 33 H 3.245756 2.150437 6.132124 12.195000 3.153666 34 H 3.136753 4.873066 1.995283 8.164394 4.235077 35 H 5.116663 6.150714 3.325908 10.966086 6.165016 36 H 6.872510 8.934592 3.354215 7.738020 8.185310 37 H 6.866815 9.104023 4.086543 5.645287 8.080131 38 H 8.019813 10.268806 5.849386 3.494917 9.057363 39 H 6.481487 8.498520 4.892971 3.502666 7.295636 40 H 4.999768 7.061829 2.517784 5.661066 6.057832 41 H 4.178011 4.367641 4.992677 10.777820 4.484166 42 H 7.123056 6.118633 8.320394 14.970643 7.074939 43 H 6.728118 6.071736 7.453703 14.708387 6.978938 44 H 3.270906 3.998613 4.063833 10.921832 4.142444 45 H 2.510573 4.205017 2.734114 9.157715 3.752654 46 H 5.600029 6.861758 3.004953 9.668211 6.583639 47 H 6.637781 7.884466 3.487354 10.582463 7.714405 48 H 6.081837 6.880423 4.192763 11.353953 6.944483 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347274 1.560902 0.000000 14 C 4.789370 2.564190 1.573183 0.000000 15 C 5.858948 3.936652 2.566861 1.540614 0.000000 16 C 5.450385 2.972932 2.529652 1.507690 2.492851 17 C 7.220859 4.778692 4.830762 3.932082 4.708258 18 C 6.652712 4.362955 4.280181 3.685125 4.376883 19 C 10.284817 8.919032 8.930368 8.938667 9.294471 20 C 7.337537 5.325629 5.285012 4.945251 5.505828 21 C 8.346565 6.378769 6.538763 6.165815 6.802697 22 C 9.205928 7.449926 7.601234 7.362789 7.916994 23 C 9.175145 7.630368 7.629787 7.559560 7.963972 24 C 8.262772 6.772612 6.586344 6.604496 6.893127 25 C 7.300061 5.577827 5.331454 5.240885 5.582503 26 C 3.241056 2.519113 1.528205 2.548405 3.021093 27 C 3.595481 3.579878 2.542331 3.645707 3.699851 28 C 4.246425 4.715331 3.818013 4.796905 4.710266 29 C 4.585216 5.072367 4.360217 5.148671 5.158208 30 C 4.306422 4.386888 3.855358 4.438994 4.693973 31 C 3.643475 3.108951 2.564277 3.132880 3.653945 32 H 3.135951 4.463434 5.196654 6.621809 7.587620 33 H 1.080769 2.873333 3.536398 4.856428 5.871264 34 H 4.268401 2.627137 1.934517 2.542979 3.137534 35 H 4.934798 2.773249 2.174988 1.092669 2.162326 36 H 8.144372 5.735841 5.889618 4.969864 5.710502 37 H 8.618593 6.545746 6.838180 6.337055 7.084513 38 H 10.055553 8.316722 8.566739 8.297010 8.898153 39 H 8.484563 7.220516 6.920258 7.075916 7.230564 40 H 6.729527 5.082083 4.605587 4.609571 4.805452 41 H 3.862710 3.821753 2.738220 3.893447 3.849381 42 H 5.410336 6.117259 5.443422 6.201415 6.127875 43 H 4.977433 5.063130 4.699989 5.107096 5.406258 44 H 2.766648 1.091129 2.192065 2.835510 4.255812 45 H 3.325290 1.090246 2.185450 2.754720 4.194367 46 H 5.999402 4.215917 2.773697 2.168125 1.091679 47 H 6.828014 4.737524 3.522132 2.180270 1.093276 48 H 5.832547 4.259777 2.828259 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758816 6.635273 5.716770 0.000000 20 C 3.605478 2.543496 1.472415 4.244471 0.000000 21 C 4.739991 3.041687 2.509730 3.728041 1.405667 22 C 5.996025 4.422628 3.783614 2.459264 2.430314 23 C 6.343033 5.227369 4.284056 1.432732 2.811742 24 C 5.549456 4.957934 3.771887 2.460846 2.429818 25 C 4.162846 3.774348 2.491678 3.730491 1.405259 26 C 3.876211 6.263671 5.776285 10.311029 6.779809 27 C 4.903553 7.279301 6.601141 10.574746 7.415967 28 C 6.160157 8.572626 7.957315 11.920208 8.801654 29 C 6.600745 9.015210 8.588246 12.954900 9.583138 30 C 5.880929 8.223012 7.978070 12.750069 9.107336 31 C 4.529793 6.853296 6.614050 11.494412 7.765744 32 H 6.754218 7.927591 7.009401 8.735063 7.060670 33 H 5.728109 7.641380 7.205276 11.208753 8.040127 34 H 2.512997 4.260459 3.235788 7.105551 3.817637 35 H 2.123483 4.279264 4.344737 9.821035 5.712843 36 H 3.505887 1.079785 2.212417 6.628442 2.942831 37 H 4.851031 2.753405 2.735395 4.592862 2.164138 38 H 6.887002 5.087434 4.658454 2.677260 3.413850 39 H 6.187891 5.896858 4.641168 2.680514 3.412981 40 H 3.776500 4.041767 2.689429 4.604382 2.152912 41 H 4.935829 7.197929 6.344247 9.831011 6.973422 42 H 7.666968 10.083769 9.667138 13.976288 10.656425 43 H 6.514790 8.766257 8.664323 13.629487 9.868489 44 H 3.383651 5.123771 4.980973 9.829579 6.085387 45 H 2.562647 3.914043 3.504154 8.066868 4.427406 46 H 2.773462 4.833458 4.219202 8.604474 5.112962 47 H 2.706072 4.527669 4.430323 9.473043 5.615151 48 H 3.444870 5.739239 5.430044 10.269105 6.550526 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056528 9.095791 9.049581 7.933936 6.724031 27 C 8.749929 9.656566 9.412095 8.184996 7.101157 28 C 10.136335 11.045060 10.780463 9.535014 8.474065 29 C 10.879596 11.888229 11.752361 10.563537 9.421173 30 C 10.338514 11.446459 11.473127 10.378525 9.147823 31 C 8.974764 10.105387 10.189667 9.143805 7.881698 32 H 7.855970 8.274798 7.956552 7.160760 6.681183 33 H 9.078637 10.023364 10.049135 9.118312 8.074660 34 H 5.150966 6.029256 5.858534 4.725101 3.545964 35 H 6.823444 8.092378 8.418697 7.550271 6.173365 36 H 2.939045 4.264735 5.292383 5.299050 4.298816 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150587 1.084555 2.158757 3.410030 3.878070 39 H 3.876541 3.410335 2.157938 1.084567 2.150665 40 H 3.398994 3.877041 3.402012 2.146149 1.083502 41 H 8.325477 9.117190 8.739817 7.459928 6.478227 42 H 11.958560 12.956556 12.793321 11.585422 10.464631 43 H 11.051243 12.211766 12.323798 11.277221 10.013849 44 H 7.057092 8.207279 8.512235 7.725235 6.493850 45 H 5.382528 6.473503 6.758716 6.023404 4.835897 46 H 6.474205 7.459735 7.337197 6.171940 4.941969 47 H 6.820100 7.975185 8.127804 7.152623 5.839734 48 H 7.862405 8.963499 8.961275 7.839302 6.557017 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435900 1.389667 0.000000 30 C 2.450529 2.795530 2.389639 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608528 5.552693 6.370219 7.159438 7.203400 33 H 3.046371 3.482214 3.864018 3.894179 3.497781 34 H 3.210471 3.628374 5.017537 5.901055 5.656545 35 H 2.760783 4.045450 5.002273 5.054810 4.096377 36 H 7.316612 8.353889 9.641770 10.052965 9.215735 37 H 8.362576 9.194746 10.564941 11.193128 10.528467 38 H 10.075343 10.680452 12.069457 12.882068 12.394449 39 H 8.152816 8.219698 9.519492 10.642630 10.599185 40 H 5.901717 6.164519 7.518516 8.516794 8.335216 41 H 2.150438 1.081448 2.148979 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735112 3.975683 4.905541 4.957447 4.026893 45 H 3.466034 4.490315 5.710144 6.129017 5.425073 46 H 3.341352 3.693095 4.797936 5.510388 5.281690 47 H 4.030027 4.760410 5.691283 6.022919 5.463816 48 H 2.684625 3.214288 3.975768 4.304628 3.919470 31 32 33 34 35 31 C 0.000000 32 H 6.478362 0.000000 33 H 3.043899 4.167445 0.000000 34 H 4.450261 4.861951 4.851618 0.000000 35 H 2.821431 7.141199 4.800962 3.538619 0.000000 36 H 7.849383 8.732310 8.573172 5.297246 5.226279 37 H 9.144969 8.351069 9.286493 5.692259 6.842751 38 H 11.039555 9.045841 10.877620 7.055887 8.965061 39 H 9.438877 7.172363 9.364340 4.994307 8.083596 40 H 7.124837 6.295302 7.463751 2.746025 5.624412 41 H 3.373394 5.179406 4.030208 3.191448 4.534350 42 H 3.394537 7.931512 4.656365 6.953835 6.063530 43 H 2.135925 8.004481 4.045220 6.574026 4.562386 44 H 2.793725 5.177805 2.739591 3.623332 2.602758 45 H 4.102854 4.600615 3.820591 2.524058 3.065587 46 H 4.280472 7.318533 6.165947 2.697499 3.063262 47 H 4.465694 8.553281 6.812673 3.957092 2.528874 48 H 3.114183 7.831494 5.680815 3.791718 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317138 0.000000 38 H 4.726817 2.461832 0.000000 39 H 6.313653 4.961178 4.304435 0.000000 40 H 4.768526 4.301878 4.961565 2.477192 0.000000 41 H 8.273626 8.881349 10.163105 7.390570 5.495521 42 H 11.117508 12.276672 13.954808 11.624528 9.541408 43 H 9.708791 11.156304 13.127258 11.552084 9.245120 44 H 6.014411 7.080899 9.019209 8.232745 6.046751 45 H 4.819565 5.503836 7.300432 6.585287 4.514222 46 H 5.847160 6.912973 8.486588 6.394258 4.059098 47 H 5.423660 7.010775 8.907461 7.566572 5.176782 48 H 6.739569 8.146676 9.955341 8.099992 5.714607 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464172 5.954515 4.501021 0.000000 45 H 4.570537 7.184635 6.069117 1.775148 0.000000 46 H 3.531457 6.473051 6.116028 4.770347 4.395221 47 H 4.927674 6.944877 6.045173 4.950741 4.850770 48 H 3.565333 5.207897 4.621230 4.449632 4.754612 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319812 0.0727029 0.0650476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2302637890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1716246145 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000023 -0.000015 0.000027 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000235 -0.000000493 -0.000000440 2 9 -0.000000020 -0.000000311 -0.000000267 3 9 0.000000571 0.000000396 0.000000266 4 8 0.000000161 0.000000104 0.000000138 5 7 -0.000000336 0.000000159 0.000000101 6 7 -0.000000480 0.000000271 0.000000265 7 7 -0.000000517 0.000000363 0.000000366 8 7 0.000000060 -0.000000201 0.000000054 9 7 -0.000000134 0.000000386 0.000000406 10 6 -0.000000481 0.000000445 0.000000364 11 6 -0.000000356 0.000000160 0.000000291 12 6 -0.000000233 -0.000000030 -0.000000046 13 6 0.000000103 -0.000000088 -0.000000042 14 6 0.000000194 -0.000000231 -0.000000307 15 6 0.000000490 -0.000000208 -0.000000240 16 6 0.000000168 -0.000000327 -0.000000216 17 6 -0.000000080 -0.000000464 -0.000000314 18 6 0.000000034 -0.000000215 -0.000000289 19 6 -0.000000260 0.000000370 0.000000213 20 6 -0.000000079 -0.000000113 -0.000000056 21 6 -0.000000259 -0.000000126 -0.000000142 22 6 -0.000000236 -0.000000046 -0.000000024 23 6 -0.000000135 0.000000175 0.000000112 24 6 -0.000000026 0.000000255 0.000000233 25 6 0.000000027 0.000000102 0.000000122 26 6 0.000000159 -0.000000002 -0.000000008 27 6 0.000000342 0.000000172 0.000000134 28 6 0.000000429 0.000000216 0.000000145 29 6 0.000000326 0.000000113 0.000000026 30 6 0.000000199 -0.000000096 -0.000000102 31 6 0.000000110 -0.000000115 -0.000000180 32 1 -0.000000567 0.000000559 0.000000527 33 1 -0.000000347 0.000000111 0.000000136 34 1 0.000000089 0.000000113 0.000000033 35 1 0.000000080 -0.000000337 -0.000000332 36 1 -0.000000218 -0.000000525 -0.000000429 37 1 -0.000000367 -0.000000292 -0.000000213 38 1 -0.000000421 -0.000000061 0.000000013 39 1 0.000000105 0.000000398 0.000000313 40 1 0.000000163 0.000000159 0.000000147 41 1 0.000000356 0.000000299 0.000000210 42 1 0.000000432 0.000000116 0.000000050 43 1 0.000000184 -0.000000233 -0.000000190 44 1 -0.000000343 -0.000000177 -0.000000123 45 1 -0.000000332 -0.000000112 0.000000000 46 1 0.000000557 -0.000000084 -0.000000120 47 1 0.000000555 -0.000000358 -0.000000355 48 1 0.000000570 -0.000000197 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000571 RMS 0.000000275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000025 Search for a local minimum. Step number 67 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 24 26 27 28 29 35 36 40 45 46 47 48 20 49 50 51 52 53 54 55 56 58 61 65 66 67 DE= -7.64D-09 DEPred=-7.78D-09 R= 9.82D-01 Trust test= 9.82D-01 RLast= 6.72D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 0 0 0 Eigenvalues --- 0.00060 0.00145 0.00202 0.00331 0.00399 Eigenvalues --- 0.00660 0.00781 0.00923 0.01281 0.01467 Eigenvalues --- 0.01625 0.01685 0.01780 0.01832 0.01988 Eigenvalues --- 0.02039 0.02056 0.02091 0.02092 0.02124 Eigenvalues --- 0.02141 0.02150 0.02166 0.02184 0.02194 Eigenvalues --- 0.02204 0.02211 0.02241 0.02274 0.02335 Eigenvalues --- 0.02427 0.02763 0.03370 0.03828 0.04296 Eigenvalues --- 0.04768 0.05098 0.05257 0.05396 0.05495 Eigenvalues --- 0.05590 0.05713 0.06111 0.06971 0.07150 Eigenvalues --- 0.07286 0.07865 0.08430 0.09972 0.11031 Eigenvalues --- 0.11376 0.12724 0.13970 0.14251 0.15093 Eigenvalues --- 0.15526 0.15617 0.15859 0.15916 0.15994 Eigenvalues --- 0.16013 0.16037 0.16092 0.16203 0.16811 Eigenvalues --- 0.17266 0.18303 0.19073 0.19209 0.20929 Eigenvalues --- 0.21434 0.21864 0.22039 0.22421 0.22786 Eigenvalues --- 0.23124 0.23522 0.23922 0.24214 0.24618 Eigenvalues --- 0.24642 0.24996 0.25324 0.25550 0.25985 Eigenvalues --- 0.26452 0.27267 0.28332 0.29485 0.29725 Eigenvalues --- 0.30396 0.31758 0.32879 0.33599 0.33910 Eigenvalues --- 0.34254 0.34551 0.34605 0.34870 0.35218 Eigenvalues --- 0.35292 0.35414 0.35549 0.35615 0.35662 Eigenvalues --- 0.35773 0.35943 0.36141 0.36709 0.37168 Eigenvalues --- 0.37233 0.38739 0.39052 0.39442 0.41493 Eigenvalues --- 0.41976 0.42507 0.44548 0.44792 0.44944 Eigenvalues --- 0.45627 0.46093 0.46559 0.46861 0.47478 Eigenvalues --- 0.48185 0.48471 0.48783 0.48893 0.51259 Eigenvalues --- 0.52549 0.53937 0.55089 0.55370 0.56272 Eigenvalues --- 0.61286 0.65148 1.24758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-5.26812262D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98237 0.01763 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00000 0.00000 0.00000 0.00000 3.31651 R2 3.26913 0.00000 0.00000 0.00000 0.00000 3.26913 R3 2.58101 0.00000 0.00000 -0.00000 -0.00000 2.58100 R4 2.54678 0.00000 0.00000 -0.00000 -0.00000 2.54678 R5 2.66329 0.00000 -0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 -0.00000 0.00000 0.00000 0.00000 1.84283 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55923 -0.00000 -0.00000 -0.00000 -0.00000 2.55923 R9 2.73528 -0.00000 -0.00000 -0.00000 -0.00000 2.73527 R10 2.50378 0.00000 -0.00000 -0.00000 -0.00000 2.50378 R11 2.57882 -0.00000 -0.00000 0.00000 -0.00000 2.57882 R12 2.49798 -0.00000 0.00000 0.00000 0.00000 2.49798 R13 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-0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13527 0.00000 -0.00000 -0.00000 -0.00000 -3.13527 D99 3.13953 -0.00000 0.00000 -0.00000 -0.00000 3.13953 D100 0.00440 -0.00000 0.00000 0.00000 0.00000 0.00440 D101 -3.10853 -0.00000 -0.00000 0.00000 0.00000 -3.10853 D102 0.02069 -0.00000 -0.00000 0.00000 0.00000 0.02069 D103 -0.00112 -0.00000 -0.00000 0.00000 0.00000 -0.00112 D104 3.12810 0.00000 0.00000 -0.00000 -0.00000 3.12810 D105 -0.02575 0.00000 -0.00000 0.00000 0.00000 -0.02575 D106 3.10602 0.00000 0.00000 -0.00000 -0.00000 3.10602 D107 -3.13252 0.00000 -0.00000 0.00001 0.00000 -3.13251 D108 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D109 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D110 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00229 D111 0.01289 -0.00000 -0.00000 0.00000 0.00000 0.01289 D112 -3.12686 -0.00000 -0.00000 0.00000 0.00000 -3.12686 D113 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D115 -0.00152 0.00000 -0.00000 -0.00000 -0.00000 -0.00152 D116 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D117 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D119 -3.13997 -0.00000 -0.00000 0.00000 0.00000 -3.13997 D120 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D121 3.13344 -0.00000 0.00000 -0.00001 -0.00000 3.13343 D122 0.00150 -0.00000 -0.00000 0.00000 0.00000 0.00150 D123 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00815 D124 -3.14008 -0.00000 -0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.222422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012836 7.924342 6.660127 2 9 0 -2.047361 10.794576 2.836734 3 9 0 2.376561 9.523836 -0.064613 4 8 0 1.081048 8.395029 4.428877 5 7 0 1.118269 11.148972 5.103264 6 7 0 2.119134 10.854312 5.977017 7 7 0 2.779799 12.463105 4.512612 8 7 0 -0.512579 7.355220 6.483314 9 7 0 3.788992 4.320001 12.032113 10 6 0 3.084685 11.670558 5.580877 11 6 0 1.538758 12.101057 4.236768 12 6 0 -0.117590 10.395739 5.122927 13 6 0 -0.068502 9.165841 4.163053 14 6 0 -1.364869 8.293857 4.347391 15 6 0 -1.341887 7.065300 3.418087 16 6 0 -1.496071 7.845179 5.780781 17 6 0 -2.218979 7.247903 8.040323 18 6 0 -0.892234 7.016362 7.771536 19 6 0 2.999903 4.781362 11.312367 20 6 0 0.106394 6.451575 8.694447 21 6 0 -0.134366 6.378067 10.077390 22 6 0 0.807516 5.830412 10.936991 23 6 0 2.025057 5.346968 10.427786 24 6 0 2.280099 5.425250 9.048953 25 6 0 1.329637 5.971700 8.196302 26 6 0 0.045843 9.656484 2.720276 27 6 0 1.172539 9.349277 1.951805 28 6 0 1.280196 9.835490 0.654519 29 6 0 0.300890 10.631986 0.073375 30 6 0 -0.828034 10.946903 0.829178 31 6 0 -0.932519 10.457535 2.123317 32 1 0 4.041234 11.700776 6.083810 33 1 0 0.914557 12.485592 3.442684 34 1 0 0.968410 8.011572 5.318402 35 1 0 -2.228179 8.916145 4.099639 36 1 0 -2.765637 7.040893 8.948204 37 1 0 -1.057967 6.769571 10.490729 38 1 0 0.614202 5.780930 12.003031 39 1 0 3.220609 5.055673 8.655076 40 1 0 1.525109 6.026192 7.131972 41 1 0 1.961842 8.743157 2.375066 42 1 0 0.426965 10.992443 -0.940757 43 1 0 -1.626513 11.563822 0.433148 44 1 0 -0.946171 11.052344 4.852950 45 1 0 -0.255074 10.056692 6.149952 46 1 0 -0.444945 6.473766 3.611342 47 1 0 -2.223057 6.440133 3.585296 48 1 0 -1.332240 7.379110 2.371519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877368 0.000000 3 F 8.765050 5.440927 0.000000 4 O 4.686140 4.252022 4.810822 0.000000 5 N 5.467000 3.909472 5.561593 2.835557 0.000000 6 N 5.948822 5.217722 6.191747 3.085845 1.360882 7 N 7.665952 5.375317 5.454621 4.409310 2.199204 8 N 2.570302 5.242353 7.478327 2.800279 4.353936 9 N 9.386926 12.670364 13.244080 9.041461 10.088436 10 C 7.237312 5.885199 6.081234 4.008835 2.089727 11 C 6.635859 4.065370 5.083882 3.739124 1.354287 12 C 4.105270 3.018238 5.821647 2.433368 1.447444 13 C 4.055342 2.885790 4.896903 1.409354 2.495041 14 C 2.863753 3.000246 5.914130 2.449364 3.858626 15 C 3.747112 3.839683 5.656894 2.942871 5.056537 16 C 1.755019 4.203602 7.209979 2.961675 4.267183 17 C 1.729949 6.299657 9.591082 5.024800 5.914548 18 C 2.560589 6.321510 8.853117 4.119215 5.314157 19 C 8.226464 11.552920 12.341608 8.007686 9.090652 20 C 4.004635 7.603494 9.555814 4.787698 5.998835 21 C 4.728027 8.694377 10.911500 6.119727 7.005180 22 C 6.105015 9.920051 11.710618 7.000545 7.900381 23 C 6.798418 10.192403 11.298682 6.794758 7.926919 24 C 6.321955 9.281607 9.993237 5.621602 7.048354 25 C 5.002971 7.961735 9.052980 4.486403 6.034543 26 C 5.279987 2.385439 3.633930 2.362676 3.009360 27 C 6.458800 3.638646 2.355012 2.656097 3.629537 28 C 7.625610 4.093231 1.347700 4.044795 4.641420 29 C 7.854770 3.629996 2.357000 4.958127 5.122027 30 C 6.921647 2.353772 3.618482 4.807753 4.700717 31 C 5.597091 1.365809 4.075395 3.691069 3.682920 32 H 8.022064 6.959576 6.731517 4.735977 3.132042 33 H 6.825054 3.464054 4.817737 4.211058 2.141396 34 H 4.202160 4.795692 5.765994 0.975183 3.148336 35 H 2.855777 2.270710 6.238101 3.366146 4.146262 36 H 2.465134 7.208059 10.669493 6.087281 6.837003 37 H 4.452923 8.704206 11.436661 6.630502 7.275984 38 H 6.804135 10.781538 12.757088 8.026161 8.756526 39 H 7.145973 9.723149 9.834118 5.795669 7.359585 40 H 4.941514 7.345004 8.046696 3.621505 5.524857 41 H 6.616617 4.527158 2.594896 2.261665 3.733982 42 H 8.889258 4.520054 2.593330 6.000613 6.085441 43 H 7.344588 2.558531 4.520388 5.773906 5.432855 44 H 4.161897 2.311751 6.128565 3.369092 2.081804 45 H 3.523131 3.838513 6.769805 2.740154 2.043209 46 H 4.241854 4.673024 5.547655 2.586169 5.150439 47 H 3.504456 4.421808 6.632311 3.930694 5.970080 48 H 4.638301 3.520402 4.928467 3.329981 5.261110 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407482 6.388577 0.000000 9 N 9.063655 11.129758 7.648872 0.000000 10 C 1.324942 1.364653 5.690065 9.805365 0.000000 11 C 2.218035 1.321875 5.637191 11.241699 2.093287 12 C 2.437765 3.611281 3.354315 9.995641 3.476988 13 C 3.305625 4.371152 2.976434 10.014216 4.269241 14 C 4.620594 5.881174 2.483869 10.070192 5.720326 15 C 5.734406 6.879142 3.188640 10.395385 6.743931 16 C 4.707770 6.420012 1.304174 8.912796 5.971332 17 C 6.006883 8.039332 2.312487 7.784774 7.330594 18 C 5.197933 7.332901 1.385092 6.880171 6.502032 19 C 8.131570 10.261301 6.502463 1.163422 8.962041 20 C 5.551545 7.795726 2.467551 5.407879 6.767741 21 C 6.475190 8.745673 3.743695 4.842450 7.654500 22 C 7.180617 9.442201 4.889062 3.517078 8.245045 23 C 7.081598 9.284305 5.102110 2.596150 8.037607 24 C 6.239985 8.388056 4.255154 3.521020 7.188795 25 C 5.421110 7.603347 2.870926 4.846647 6.511346 26 C 4.042238 4.308608 4.446134 11.366597 4.634014 27 C 4.400399 4.340155 5.229767 11.565123 4.713259 28 C 5.483685 4.902861 6.583360 12.890474 5.558116 29 C 6.181297 5.404148 7.244739 13.964936 6.257853 30 C 5.932506 5.374293 6.705889 13.810812 6.197717 31 C 4.931635 4.848953 5.367521 12.575620 5.437285 32 H 2.102944 2.154304 6.307193 9.482709 1.081130 33 H 3.245755 2.150437 6.132118 12.194980 3.153665 34 H 3.136736 4.873046 1.995280 8.164392 4.235055 35 H 5.116656 6.150717 3.325910 10.966086 6.165012 36 H 6.872490 8.934581 3.354215 7.738018 8.185289 37 H 6.866781 9.103992 4.086540 5.645288 8.080092 38 H 8.019780 10.268771 5.849385 3.494918 9.057321 39 H 6.481471 8.498492 4.892971 3.502663 7.295607 40 H 4.999753 7.061809 2.517785 5.661064 6.057808 41 H 4.178010 4.367628 4.992677 10.777817 4.484158 42 H 7.123070 6.118653 8.320395 14.970641 7.074958 43 H 6.728133 6.071765 7.453703 14.708387 6.978961 44 H 3.270908 3.998616 4.063842 10.921840 4.142447 45 H 2.510571 4.205017 2.734116 9.157724 3.752652 46 H 5.600010 6.861738 3.004955 9.668212 6.583617 47 H 6.637766 7.884458 3.487352 10.582458 7.714390 48 H 6.081828 6.880418 4.192765 11.353953 6.944475 11 12 13 14 15 11 C 0.000000 12 C 2.537100 0.000000 13 C 3.347269 1.560902 0.000000 14 C 4.789369 2.564189 1.573182 0.000000 15 C 5.858942 3.936649 2.566857 1.540613 0.000000 16 C 5.450382 2.972934 2.529653 1.507691 2.492851 17 C 7.220854 4.778693 4.830762 3.932082 4.708259 18 C 6.652702 4.362957 4.280180 3.685125 4.376883 19 C 10.284794 8.919034 8.930367 8.938666 9.294470 20 C 7.337521 5.325632 5.285012 4.945251 5.505829 21 C 8.346545 6.378767 6.538761 6.165814 6.802699 22 C 9.205906 7.449925 7.601232 7.362788 7.916995 23 C 9.175124 7.630370 7.629787 7.559560 7.963972 24 C 8.262754 6.772618 6.586346 6.604497 6.893127 25 C 7.300046 5.577834 5.331456 5.240887 5.582503 26 C 3.241061 2.519115 1.528206 2.548405 3.021088 27 C 3.595478 3.579878 2.542332 3.645708 3.699848 28 C 4.246428 4.715331 3.818014 4.796906 4.710263 29 C 4.585229 5.072367 4.360218 5.148671 5.158204 30 C 4.306442 4.386888 3.855359 4.438994 4.693968 31 C 3.643493 3.108952 2.564278 3.132880 3.653939 32 H 3.135950 4.463434 5.196647 6.621798 7.587603 33 H 1.080769 2.873331 3.536395 4.856431 5.871262 34 H 4.268386 2.627139 1.934517 2.542978 3.137531 35 H 4.934803 2.773247 2.174988 1.092669 2.162326 36 H 8.144367 5.735843 5.889619 4.969864 5.710504 37 H 8.618571 6.545740 6.838175 6.337053 7.084514 38 H 10.055529 8.316719 8.566735 8.297008 8.898154 39 H 8.484546 7.220524 6.920261 7.075917 7.230562 40 H 6.729515 5.082092 4.605591 4.609573 4.805450 41 H 3.862697 3.821754 2.738221 3.893448 3.849379 42 H 5.410349 6.117259 5.443422 6.201415 6.127872 43 H 4.977458 5.063131 4.699990 5.107096 5.406253 44 H 2.766650 1.091130 2.192066 2.835515 4.255813 45 H 3.325288 1.090246 2.185450 2.754715 4.194363 46 H 5.999387 4.215913 2.773691 2.168124 1.091680 47 H 6.828011 4.737522 3.522129 2.180268 1.093276 48 H 5.832544 4.259773 2.828257 2.177590 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758815 6.635271 5.716768 0.000000 20 C 3.605478 2.543496 1.472415 4.244469 0.000000 21 C 4.739990 3.041687 2.509730 3.728040 1.405667 22 C 5.996024 4.422627 3.783613 2.459263 2.430313 23 C 6.343032 5.227367 4.284054 1.432732 2.811741 24 C 5.549456 4.957933 3.771886 2.460844 2.429817 25 C 4.162847 3.774347 2.491677 3.730490 1.405259 26 C 3.876212 6.263672 5.776285 10.311029 6.779810 27 C 4.903555 7.279301 6.601141 10.574746 7.415967 28 C 6.160158 8.572627 7.957315 11.920207 8.801655 29 C 6.600746 9.015211 8.588246 12.954900 9.583139 30 C 5.880930 8.223013 7.978071 12.750069 9.107337 31 C 4.529794 6.853297 6.614051 11.494413 7.765745 32 H 6.754199 7.927565 7.009370 8.735014 7.060631 33 H 5.728111 7.641383 7.205272 11.208735 8.040119 34 H 2.512995 4.260456 3.235785 7.105550 3.817635 35 H 2.123485 4.279266 4.344739 9.821035 5.712845 36 H 3.505887 1.079785 2.212417 6.628439 2.942830 37 H 4.851029 2.753405 2.735395 4.592861 2.164137 38 H 6.887000 5.087433 4.658453 2.677260 3.413849 39 H 6.187891 5.896856 4.641166 2.680514 3.412980 40 H 3.776501 4.041766 2.689428 4.604381 2.152912 41 H 4.935830 7.197929 6.344246 9.831009 6.973422 42 H 7.666969 10.083770 9.667139 13.976287 10.656426 43 H 6.514791 8.766259 8.664324 13.629487 9.868490 44 H 3.383662 5.123784 4.980985 9.829587 6.085398 45 H 2.562645 3.914042 3.504157 8.066877 4.427412 46 H 2.773464 4.833462 4.219205 8.604476 5.112966 47 H 2.706071 4.527668 4.430320 9.473039 5.615148 48 H 3.444870 5.739239 5.430044 10.269106 6.550527 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418481 1.405495 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418043 2.793555 2.419384 1.388884 0.000000 26 C 8.056526 9.095789 9.049581 7.933939 6.724033 27 C 8.749927 9.656564 9.412094 8.184998 7.101159 28 C 10.136333 11.045058 10.780463 9.535016 8.474067 29 C 10.879595 11.888227 11.752361 10.563539 9.421175 30 C 10.338513 11.446458 11.473128 10.378528 9.147825 31 C 8.974763 10.105387 10.189669 9.143808 7.881701 32 H 7.855924 8.274749 7.956505 7.160719 6.681145 33 H 9.078624 10.023349 10.049120 9.118299 8.074650 34 H 5.150962 6.029253 5.858534 4.725103 3.545966 35 H 6.823445 8.092378 8.418698 7.550273 6.173367 36 H 2.939045 4.264735 5.292381 5.299048 4.298814 37 H 1.084972 2.135696 3.395998 3.876675 3.406119 38 H 2.150586 1.084555 2.158757 3.410029 3.878069 39 H 3.876540 3.410334 2.157938 1.084567 2.150664 40 H 3.398994 3.877041 3.402012 2.146150 1.083503 41 H 8.325474 9.117188 8.739816 7.459930 6.478229 42 H 11.958558 12.956554 12.793321 11.585424 10.464633 43 H 11.051242 12.211765 12.323799 11.277224 10.013851 44 H 7.057100 8.207286 8.512244 7.725247 6.493863 45 H 5.382528 6.473506 6.758724 6.023417 4.835909 46 H 6.474209 7.459738 7.337199 6.171941 4.941970 47 H 6.820100 7.975184 8.127801 7.152618 5.839730 48 H 7.862406 8.963501 8.961277 7.839304 6.557019 26 27 28 29 30 26 C 0.000000 27 C 1.397987 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398748 1.387514 32 H 5.608533 5.552696 6.370230 7.159457 7.203420 33 H 3.046373 3.482204 3.864012 3.894186 3.497800 34 H 3.210471 3.628375 5.017539 5.901056 5.656546 35 H 2.760782 4.045451 5.002273 5.054809 4.096376 36 H 7.316613 8.353890 9.641771 10.052966 9.215737 37 H 8.362572 9.194742 10.564937 11.193124 10.528464 38 H 10.075341 10.680449 12.069454 12.882065 12.394447 39 H 8.152819 8.219701 9.519494 10.642633 10.599188 40 H 5.901720 6.164522 7.518519 8.516797 8.335219 41 H 2.150438 1.081449 2.148980 3.409431 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878817 3.388966 2.170861 1.083973 44 H 2.735108 3.975678 4.905534 4.957439 4.026887 45 H 3.466035 4.490318 5.710146 6.129017 5.425071 46 H 3.341343 3.693086 4.797927 5.510379 5.281681 47 H 4.030023 4.760408 5.691281 6.022917 5.463813 48 H 2.684619 3.214286 3.975765 4.304623 3.919462 31 32 33 34 35 31 C 0.000000 32 H 6.478377 0.000000 33 H 3.043917 4.167444 0.000000 34 H 4.450262 4.861927 4.851606 0.000000 35 H 2.821429 7.141194 4.800972 3.538617 0.000000 36 H 7.849385 8.732283 8.573175 5.297243 5.226282 37 H 9.144966 8.351023 9.286479 5.692252 6.842749 38 H 11.039553 9.045789 10.877603 7.055883 8.965061 39 H 9.438880 7.172324 9.364326 4.994310 8.083597 40 H 7.124840 6.295271 7.463743 2.746030 5.624414 41 H 3.373395 5.179399 4.030190 3.191450 4.534351 42 H 3.394536 7.931534 4.656372 6.953836 6.063529 43 H 2.135924 8.004506 4.045245 6.574026 4.562384 44 H 2.793722 5.177808 2.739592 3.623335 2.602762 45 H 4.102852 4.600614 3.820589 2.524065 3.065579 46 H 4.280463 7.318507 6.165935 2.697494 3.063261 47 H 4.465691 8.553262 6.812675 3.957087 2.528875 48 H 3.114174 7.831484 5.680814 3.791717 2.480238 36 37 38 39 40 36 H 0.000000 37 H 2.317140 0.000000 38 H 4.726816 2.461832 0.000000 39 H 6.313650 4.961178 4.304434 0.000000 40 H 4.768524 4.301877 4.961564 2.477192 0.000000 41 H 8.273627 8.881344 10.163101 7.390573 5.495524 42 H 11.117509 12.276667 13.954805 11.624531 9.541411 43 H 9.708793 11.156300 13.127256 11.552087 9.245123 44 H 6.014424 7.080903 9.019214 8.232757 6.046765 45 H 4.819563 5.503830 7.300432 6.585302 4.514237 46 H 5.847165 6.912978 8.486592 6.394258 4.059097 47 H 5.423660 7.010776 8.907460 7.566565 5.176775 48 H 6.739570 8.146677 9.955342 8.099994 5.714608 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535914 0.000000 44 H 4.464167 5.954506 4.501014 0.000000 45 H 4.570542 7.184634 6.069114 1.775149 0.000000 46 H 3.531450 6.473043 6.116019 4.770346 4.395219 47 H 4.927672 6.944876 6.045171 4.950745 4.850765 48 H 3.565335 5.207893 4.621222 4.449629 4.754608 46 47 48 46 H 0.000000 47 H 1.778620 0.000000 48 H 1.773162 1.774398 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319813 0.0727030 0.0650476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2308321667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1721929770 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000007 0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000550 -0.000000637 -0.000000235 2 9 -0.000000124 -0.000000490 -0.000000329 3 9 0.000000608 0.000000429 0.000000214 4 8 0.000000041 -0.000000027 0.000000217 5 7 -0.000000129 0.000001486 -0.000000476 6 7 -0.000000163 -0.000000400 0.000001149 7 7 -0.000001212 -0.000000242 0.000000522 8 7 0.000000063 -0.000000362 -0.000000496 9 7 -0.000000096 0.000000328 0.000000540 10 6 0.000000057 0.000000856 0.000000250 11 6 -0.000000491 0.000000827 -0.000000640 12 6 -0.000000218 -0.000000682 -0.000000089 13 6 -0.000000297 0.000000172 -0.000000395 14 6 0.000000428 -0.000000116 -0.000000254 15 6 0.000000049 -0.000000536 -0.000000358 16 6 -0.000000273 0.000000027 -0.000000660 17 6 -0.000000354 -0.000000577 -0.000000267 18 6 -0.000000527 0.000000095 0.000000444 19 6 0.000000139 0.000000198 0.000000431 20 6 0.000000007 0.000000126 -0.000000366 21 6 -0.000000621 -0.000000054 -0.000000362 22 6 -0.000000593 0.000000047 0.000000354 23 6 -0.000000087 0.000000156 0.000000047 24 6 0.000000207 0.000000291 -0.000000221 25 6 -0.000000205 0.000000092 0.000000079 26 6 0.000000186 0.000000227 0.000000178 27 6 0.000000075 0.000000175 0.000000333 28 6 0.000000396 0.000000174 0.000000164 29 6 0.000000582 0.000000002 -0.000000220 30 6 -0.000000003 -0.000000030 -0.000000037 31 6 0.000000600 -0.000000093 0.000000338 32 1 -0.000000733 0.000000489 0.000000636 33 1 -0.000000177 0.000000027 0.000000461 34 1 0.000000236 0.000000189 -0.000000026 35 1 0.000000162 -0.000000558 -0.000000074 36 1 -0.000000076 -0.000000550 -0.000000680 37 1 -0.000000258 -0.000000382 -0.000000173 38 1 -0.000000346 -0.000000092 0.000000111 39 1 0.000000206 0.000000330 0.000000406 40 1 0.000000208 0.000000127 0.000000198 41 1 0.000000291 0.000000330 0.000000165 42 1 0.000000443 0.000000096 0.000000045 43 1 0.000000174 -0.000000203 -0.000000238 44 1 0.000000038 -0.000000138 -0.000000037 45 1 -0.000000509 -0.000000225 0.000000120 46 1 0.000000449 -0.000000127 -0.000000140 47 1 0.000000750 -0.000000397 -0.000000526 48 1 0.000000544 -0.000000376 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001486 RMS 0.000000395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000785 RMS 0.000000177 Search for a local minimum. Step number 68 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 DE= -1.82D-11 DEPred=-1.22D-12 R= 1.49D+01 Trust test= 1.49D+01 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00160 0.00218 0.00271 0.00359 0.00441 Eigenvalues --- 0.00605 0.00853 0.00985 0.01167 0.01515 Eigenvalues --- 0.01644 0.01739 0.01812 0.01973 0.01995 Eigenvalues --- 0.02061 0.02080 0.02088 0.02106 0.02132 Eigenvalues --- 0.02153 0.02159 0.02164 0.02189 0.02202 Eigenvalues --- 0.02205 0.02233 0.02239 0.02289 0.02386 Eigenvalues --- 0.02464 0.03182 0.03467 0.04219 0.04725 Eigenvalues --- 0.04792 0.05018 0.05125 0.05257 0.05502 Eigenvalues --- 0.05597 0.05716 0.06159 0.07006 0.07115 Eigenvalues --- 0.07577 0.07810 0.08304 0.09684 0.11165 Eigenvalues --- 0.11769 0.13993 0.14088 0.14759 0.15115 Eigenvalues --- 0.15450 0.15795 0.15867 0.15966 0.15992 Eigenvalues --- 0.16012 0.16028 0.16115 0.16381 0.17017 Eigenvalues --- 0.17102 0.18902 0.19805 0.20202 0.20390 Eigenvalues --- 0.21763 0.22064 0.22296 0.22554 0.23017 Eigenvalues --- 0.23458 0.23710 0.24171 0.24473 0.24630 Eigenvalues --- 0.24986 0.25110 0.25299 0.25647 0.26169 Eigenvalues --- 0.27065 0.28196 0.28383 0.29739 0.29971 Eigenvalues --- 0.30909 0.32120 0.32739 0.33484 0.34209 Eigenvalues --- 0.34398 0.34543 0.34727 0.35001 0.35099 Eigenvalues --- 0.35316 0.35399 0.35497 0.35611 0.35754 Eigenvalues --- 0.35782 0.35999 0.36152 0.36652 0.37373 Eigenvalues --- 0.37622 0.38449 0.39409 0.39609 0.41508 Eigenvalues --- 0.42562 0.42784 0.44395 0.44763 0.44976 Eigenvalues --- 0.45629 0.46470 0.46742 0.47055 0.47417 Eigenvalues --- 0.47837 0.48814 0.49689 0.49800 0.50632 Eigenvalues --- 0.51427 0.53199 0.54252 0.55380 0.56213 Eigenvalues --- 0.61241 0.64196 1.23892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.61845489D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60342581D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 -0.00000 0.00000 -0.00000 -0.00000 3.31651 R2 3.26913 -0.00000 0.00000 -0.00000 -0.00000 3.26913 R3 2.58100 0.00000 0.00000 0.00000 0.00000 2.58101 R4 2.54678 0.00000 0.00000 0.00000 0.00000 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84283 -0.00000 0.00000 -0.00000 -0.00000 1.84283 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55923 0.00000 0.00000 0.00000 0.00000 2.55923 R9 2.73527 0.00000 0.00000 0.00000 0.00000 2.73528 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57882 0.00000 0.00000 -0.00000 -0.00000 2.57882 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.46453 0.00000 0.00000 0.00000 0.00000 2.46453 R14 2.61744 0.00000 0.00000 0.00000 0.00000 2.61745 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R18 2.94968 0.00000 0.00000 -0.00000 -0.00000 2.94968 R19 2.06194 -0.00000 0.00000 -0.00000 -0.00000 2.06194 R20 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R21 2.97288 0.00000 0.00000 0.00000 0.00000 2.97288 R22 2.88789 -0.00000 0.00000 -0.00000 -0.00000 2.88789 R23 2.91134 0.00000 0.00000 0.00000 0.00000 2.91134 R24 2.84912 -0.00000 0.00000 -0.00000 -0.00000 2.84912 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78246 0.00000 0.00000 -0.00000 -0.00000 2.78246 R32 2.70747 0.00000 0.00000 0.00000 0.00000 2.70747 R33 2.65633 0.00000 0.00000 0.00000 0.00000 2.65633 R34 2.65555 0.00000 0.00000 -0.00000 -0.00000 2.65555 R35 2.62256 0.00000 0.00000 0.00000 0.00000 2.62256 R36 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05030 R37 2.65600 0.00000 0.00000 0.00000 0.00000 2.65600 R38 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R39 2.65394 0.00000 0.00000 0.00000 0.00000 2.65394 R40 2.62461 0.00000 0.00000 0.00000 0.00000 2.62461 R41 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 R43 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R44 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63539 0.00000 0.00000 0.00000 0.00000 2.63539 R49 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00000 0.00000 1.55631 A2 1.86805 0.00000 0.00000 0.00000 0.00000 1.86805 A3 1.91204 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10197 -0.00000 0.00000 -0.00000 -0.00000 2.10197 A5 2.26482 -0.00000 0.00000 0.00000 0.00000 2.26482 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78651 0.00000 0.00000 0.00000 0.00000 1.78651 A8 1.96732 0.00000 0.00000 0.00000 0.00000 1.96732 A9 2.01421 -0.00000 0.00000 -0.00000 -0.00000 2.01421 A10 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14790 A12 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A13 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95501 0.00000 0.00000 0.00000 0.00000 1.95501 A16 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A17 1.85698 0.00000 0.00000 0.00000 0.00000 1.85699 A18 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A19 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A20 1.90124 0.00000 0.00000 -0.00000 -0.00000 1.90124 A21 1.91836 0.00000 0.00000 -0.00000 -0.00000 1.91836 A22 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A23 1.86778 -0.00000 0.00000 0.00000 0.00000 1.86778 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A26 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A29 1.88476 -0.00000 0.00000 0.00000 0.00000 1.88476 A30 1.91501 -0.00000 0.00000 -0.00000 -0.00000 1.91501 A31 1.90622 -0.00000 0.00000 -0.00000 -0.00000 1.90622 A32 1.89262 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A33 1.91514 0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93021 0.00000 0.00000 0.00000 0.00000 1.93021 A35 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A36 1.90212 -0.00000 0.00000 -0.00000 -0.00000 1.90211 A37 1.89434 -0.00000 0.00000 -0.00000 -0.00000 1.89434 A38 1.89425 -0.00000 0.00000 -0.00000 -0.00000 1.89425 A39 1.98098 -0.00000 0.00000 -0.00000 -0.00000 1.98098 A40 2.13902 0.00000 0.00000 0.00000 0.00000 2.13902 A41 2.16314 0.00000 0.00000 0.00000 0.00000 2.16314 A42 1.93167 -0.00000 0.00000 -0.00000 -0.00000 1.93167 A43 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24122 0.00000 0.00000 0.00000 0.00000 2.24122 A45 1.98841 0.00000 0.00000 0.00000 0.00000 1.98841 A46 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A47 2.21080 0.00000 0.00000 0.00000 0.00000 2.21080 A48 2.11830 -0.00000 0.00000 -0.00000 -0.00000 2.11830 A49 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A50 2.07144 -0.00000 0.00000 -0.00000 -0.00000 2.07144 A51 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A52 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A53 2.07621 -0.00000 0.00000 -0.00000 -0.00000 2.07621 A54 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A55 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A56 2.08843 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A57 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A58 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A59 2.08730 -0.00000 0.00000 -0.00000 -0.00000 2.08730 A60 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A61 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A64 2.08068 -0.00000 0.00000 0.00000 0.00000 2.08068 A65 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13486 0.00000 0.00000 0.00000 0.00000 2.13486 A68 2.04330 0.00000 0.00000 -0.00000 -0.00000 2.04330 A69 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A70 2.09006 -0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13692 -0.00000 0.00000 -0.00000 -0.00000 2.13692 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07922 -0.00000 0.00000 -0.00000 -0.00000 2.07922 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A81 2.08230 0.00000 0.00000 0.00000 0.00000 2.08230 A82 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 A83 2.15023 -0.00000 0.00000 0.00000 0.00000 2.15023 A84 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 A85 3.14451 0.00000 0.00000 0.00000 0.00000 3.14451 D1 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D2 3.13234 -0.00000 0.00000 -0.00000 -0.00000 3.13233 D3 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D4 -3.11018 0.00000 0.00000 0.00000 0.00000 -3.11018 D5 1.16545 0.00000 0.00000 -0.00000 -0.00000 1.16545 D6 -0.95003 -0.00000 0.00000 -0.00000 -0.00000 -0.95004 D7 -3.04871 -0.00000 0.00000 -0.00000 -0.00000 -3.04872 D8 0.01089 0.00000 0.00000 0.00000 0.00000 0.01089 D9 3.06182 0.00000 0.00000 0.00000 0.00000 3.06182 D10 -0.01325 0.00000 0.00000 0.00000 0.00000 -0.01325 D11 3.12866 0.00000 0.00000 0.00000 0.00000 3.12866 D12 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D13 0.08880 0.00000 0.00000 0.00000 0.00000 0.08880 D14 -1.58484 -0.00000 0.00000 -0.00001 -0.00001 -1.58484 D15 2.55981 -0.00000 0.00000 -0.00001 -0.00001 2.55980 D16 0.50870 0.00000 0.00000 -0.00001 -0.00001 0.50870 D17 1.44553 -0.00000 0.00000 -0.00001 -0.00001 1.44552 D18 -0.69301 -0.00000 0.00000 -0.00001 -0.00001 -0.69302 D19 -2.74412 0.00000 0.00000 -0.00000 -0.00000 -2.74412 D20 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00549 D21 3.12874 -0.00000 0.00000 -0.00000 -0.00000 3.12873 D22 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D23 -3.13618 0.00000 0.00000 0.00000 0.00000 -3.13618 D24 0.00909 -0.00000 0.00000 -0.00000 -0.00000 0.00909 D25 -3.13284 -0.00000 0.00000 -0.00000 -0.00000 -3.13284 D26 -0.00680 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D27 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D28 0.01285 0.00000 0.00000 0.00000 0.00000 0.01285 D29 -3.13896 0.00000 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0.02069 D103 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D104 3.12810 0.00000 0.00000 0.00000 0.00000 3.12810 D105 -0.02575 -0.00000 0.00000 -0.00000 -0.00000 -0.02575 D106 3.10602 0.00000 0.00000 0.00000 0.00000 3.10602 D107 -3.13251 -0.00000 0.00000 -0.00000 -0.00000 -3.13252 D108 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D109 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00229 -0.00000 0.00000 -0.00000 -0.00000 0.00229 D111 0.01289 -0.00000 0.00000 -0.00000 -0.00000 0.01289 D112 -3.12686 -0.00000 0.00000 -0.00000 -0.00000 -3.12686 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D115 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D116 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D117 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D120 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D121 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D122 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00150 D123 -0.00815 0.00000 0.00000 0.00000 0.00000 -0.00814 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.066859D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012833 7.924351 6.660131 2 9 0 -2.047356 10.794578 2.836737 3 9 0 2.376562 9.523827 -0.064613 4 8 0 1.081050 8.395026 4.428878 5 7 0 1.118270 11.148981 5.103257 6 7 0 2.119140 10.854333 5.977009 7 7 0 2.779787 12.463125 4.512594 8 7 0 -0.512579 7.355218 6.483316 9 7 0 3.788987 4.319985 12.032114 10 6 0 3.084683 11.670585 5.580861 11 6 0 1.538747 12.101067 4.236754 12 6 0 -0.117584 10.395738 5.122929 13 6 0 -0.068499 9.165840 4.163055 14 6 0 -1.364867 8.293858 4.347393 15 6 0 -1.341889 7.065297 3.418091 16 6 0 -1.496069 7.845182 5.780783 17 6 0 -2.218978 7.247908 8.040327 18 6 0 -0.892235 7.016363 7.771539 19 6 0 2.999900 4.781349 11.312367 20 6 0 0.106392 6.451572 8.694449 21 6 0 -0.134370 6.378058 10.077391 22 6 0 0.807511 5.830400 10.936992 23 6 0 2.025054 5.346959 10.427786 24 6 0 2.280098 5.425246 9.048953 25 6 0 1.329635 5.971698 8.196304 26 6 0 0.045848 9.656484 2.720279 27 6 0 1.172541 9.349273 1.951806 28 6 0 1.280198 9.835485 0.654521 29 6 0 0.300894 10.631983 0.073376 30 6 0 -0.828028 10.946904 0.829181 31 6 0 -0.932512 10.457537 2.123321 32 1 0 4.041233 11.700815 6.083793 33 1 0 0.914541 12.485594 3.442672 34 1 0 0.968413 8.011571 5.318404 35 1 0 -2.228176 8.916146 4.099642 36 1 0 -2.765638 7.040900 8.948207 37 1 0 -1.057971 6.769559 10.490732 38 1 0 0.614197 5.780913 12.003031 39 1 0 3.220608 5.055670 8.655077 40 1 0 1.525109 6.026194 7.131974 41 1 0 1.961842 8.743150 2.375067 42 1 0 0.426969 10.992438 -0.940757 43 1 0 -1.626507 11.563824 0.433150 44 1 0 -0.946170 11.052339 4.852959 45 1 0 -0.255059 10.056690 6.149956 46 1 0 -0.444951 6.473759 3.611350 47 1 0 -2.223062 6.440135 3.585299 48 1 0 -1.332238 7.379105 2.371522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877364 0.000000 3 F 8.765048 5.440927 0.000000 4 O 4.686139 4.252021 4.810821 0.000000 5 N 5.467002 3.909462 5.561591 2.835567 0.000000 6 N 5.948832 5.217716 6.191745 3.085860 1.360883 7 N 7.665952 5.375299 5.454620 4.409324 2.199203 8 N 2.570301 5.242354 7.478327 2.800280 4.353949 9 N 9.386927 12.670367 13.244082 9.041464 10.088458 10 C 7.237319 5.885187 6.081232 4.008853 2.089727 11 C 6.635856 4.065353 5.083882 3.739136 1.354287 12 C 4.105266 3.018238 5.821647 2.433368 1.447445 13 C 4.055340 2.885789 4.896902 1.409355 2.495045 14 C 2.863753 3.000246 5.914128 2.449364 3.858630 15 C 3.747112 3.839686 5.656896 2.942873 5.056544 16 C 1.755019 4.203601 7.209977 2.961675 4.267189 17 C 1.729949 6.299656 9.591081 5.024801 5.914557 18 C 2.560588 6.321510 8.853117 4.119217 5.314169 19 C 8.226465 11.552922 12.341609 8.007688 9.090672 20 C 4.004634 7.603493 9.555814 4.787699 5.998851 21 C 4.728027 8.694379 10.911502 6.119730 7.005200 22 C 6.105015 9.920053 11.710620 7.000548 7.900402 23 C 6.798418 10.192404 11.298682 6.794759 7.926938 24 C 6.321955 9.281606 9.993235 5.621601 7.048370 25 C 5.002970 7.961733 9.052978 4.486403 6.034557 26 C 5.279985 2.385439 3.633930 2.362675 3.009356 27 C 6.458798 3.638645 2.355012 2.656096 3.629536 28 C 7.625608 4.093231 1.347701 4.044794 4.641416 29 C 7.854769 3.629997 2.357000 4.958126 5.122019 30 C 6.921645 2.353772 3.618482 4.807753 4.700706 31 C 5.597089 1.365809 4.075395 3.691068 3.682909 32 H 8.022075 6.959565 6.731515 4.735996 3.132041 33 H 6.825045 3.464033 4.817740 4.211066 2.141396 34 H 4.202161 4.795692 5.765993 0.975183 3.148348 35 H 2.855774 2.270712 6.238101 3.366146 4.146263 36 H 2.465134 7.208057 10.669492 6.087282 6.837011 37 H 4.452924 8.704211 11.436665 6.630507 7.276005 38 H 6.804136 10.781542 12.757091 8.026166 8.756549 39 H 7.145973 9.723147 9.834116 5.795668 7.359600 40 H 4.941513 7.345001 8.046693 3.621502 5.524868 41 H 6.616615 4.527158 2.594896 2.261664 3.733987 42 H 8.889256 4.520054 2.593330 6.000613 6.085433 43 H 7.344586 2.558531 4.520389 5.773906 5.432843 44 H 4.161883 2.311753 6.128573 3.369092 2.081802 45 H 3.523133 3.838518 6.769803 2.740150 2.043211 46 H 4.241850 4.673029 5.547662 2.586175 5.150452 47 H 3.504458 4.421808 6.632311 3.930698 5.970086 48 H 4.638303 3.520408 4.928466 3.329980 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407505 6.388594 0.000000 9 N 9.063685 11.129797 7.648873 0.000000 10 C 1.324943 1.364652 5.690089 9.805408 0.000000 11 C 2.218036 1.321875 5.637203 11.241727 2.093288 12 C 2.437765 3.611281 3.354316 9.995644 3.476989 13 C 3.305632 4.371155 2.976436 10.014219 4.269248 14 C 4.620604 5.881176 2.483869 10.070193 5.720334 15 C 5.734420 6.879149 3.188638 10.395384 6.743945 16 C 4.707785 6.420019 1.304174 8.912797 5.971346 17 C 6.006901 8.039343 2.312487 7.784776 7.330612 18 C 5.197955 7.332918 1.385092 6.880173 6.502056 19 C 8.131600 10.261337 6.502464 1.163422 8.962082 20 C 5.551571 7.795750 2.467551 5.407881 6.767772 21 C 6.475220 8.745702 3.743696 4.842451 7.654536 22 C 7.180648 9.442235 4.889063 3.517078 8.245084 23 C 7.081627 9.284338 5.102111 2.596151 8.037646 24 C 6.240011 8.388086 4.255153 3.521022 7.188831 25 C 5.421136 7.603373 2.870925 4.846648 6.511379 26 C 4.042237 4.308602 4.446135 11.366599 4.634011 27 C 4.400399 4.340155 5.229767 11.565125 4.713260 28 C 5.483681 4.902855 6.583360 12.890476 5.558111 29 C 6.181289 5.404131 7.244740 13.964938 6.257840 30 C 5.932496 5.374271 6.705890 13.810814 6.197701 31 C 4.931627 4.848935 5.367521 12.575622 5.437273 32 H 2.102944 2.154305 6.307221 9.482763 1.081130 33 H 3.245756 2.150437 6.132124 12.195003 3.153666 34 H 3.136755 4.873062 1.995284 8.164394 4.235076 35 H 5.116663 6.150714 3.325909 10.966086 6.165016 36 H 6.872507 8.934591 3.354215 7.738020 8.185307 37 H 6.866812 9.104022 4.086543 5.645288 8.080128 38 H 8.019813 10.268807 5.849386 3.494917 9.057362 39 H 6.481495 8.498522 4.892970 3.502665 7.295642 40 H 4.999775 7.061830 2.517783 5.661065 6.057836 41 H 4.178016 4.367638 4.992677 10.777820 4.484169 42 H 7.123061 6.118635 8.320395 14.970643 7.074944 43 H 6.728121 6.071739 7.453704 14.708389 6.978942 44 H 3.270905 3.998615 4.063836 10.921838 4.142445 45 H 2.510571 4.205017 2.734117 9.157722 3.752653 46 H 5.600030 6.861755 3.004951 9.668207 6.583639 47 H 6.637782 7.884464 3.487353 10.582460 7.714405 48 H 6.081838 6.880421 4.192763 11.353950 6.944484 11 12 13 14 15 11 C 0.000000 12 C 2.537102 0.000000 13 C 3.347271 1.560902 0.000000 14 C 4.789369 2.564190 1.573183 0.000000 15 C 5.858946 3.936652 2.566861 1.540614 0.000000 16 C 5.450384 2.972933 2.529652 1.507690 2.492851 17 C 7.220859 4.778692 4.830762 3.932083 4.708258 18 C 6.652713 4.362957 4.280182 3.685125 4.376882 19 C 10.284820 8.919037 8.930369 8.938667 9.294468 20 C 7.337538 5.325633 5.285013 4.945251 5.505826 21 C 8.346567 6.378772 6.538764 6.165815 6.802696 22 C 9.205930 7.449929 7.601236 7.362789 7.916992 23 C 9.175148 7.630372 7.629789 7.559560 7.963970 24 C 8.262774 6.772617 6.586346 6.604496 6.893124 25 C 7.300063 5.577832 5.331456 5.240885 5.582501 26 C 3.241054 2.519113 1.528205 2.548405 3.021093 27 C 3.595478 3.579878 2.542331 3.645706 3.699850 28 C 4.246423 4.715331 3.818013 4.796904 4.710266 29 C 4.585215 5.072367 4.360217 5.148671 5.158207 30 C 4.306423 4.386888 3.855358 4.438994 4.693973 31 C 3.643476 3.108951 2.564277 3.132880 3.653945 32 H 3.135951 4.463434 5.196655 6.621809 7.587621 33 H 1.080769 2.873333 3.536394 4.856426 5.871260 34 H 4.268398 2.627138 1.934517 2.542979 3.137534 35 H 4.934798 2.773249 2.174988 1.092669 2.162326 36 H 8.144372 5.735842 5.889619 4.969864 5.710502 37 H 8.618593 6.545748 6.838181 6.337056 7.084513 38 H 10.055555 8.316726 8.566740 8.297010 8.898152 39 H 8.484565 7.220521 6.920260 7.075915 7.230560 40 H 6.729529 5.082088 4.605588 4.609571 4.805449 41 H 3.862705 3.821754 2.738220 3.893446 3.849380 42 H 5.410335 6.117260 5.443422 6.201414 6.127875 43 H 4.977435 5.063131 4.699989 5.107096 5.406257 44 H 2.766650 1.091129 2.192066 2.835511 4.255812 45 H 3.325290 1.090246 2.185450 2.754720 4.194367 46 H 5.999399 4.215917 2.773697 2.168125 1.091679 47 H 6.828012 4.737524 3.522132 2.180270 1.093276 48 H 5.832544 4.259776 2.828259 2.177591 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758816 6.635273 5.716770 0.000000 20 C 3.605478 2.543496 1.472415 4.244471 0.000000 21 C 4.739991 3.041687 2.509730 3.728041 1.405667 22 C 5.996025 4.422628 3.783614 2.459264 2.430314 23 C 6.343033 5.227369 4.284055 1.432732 2.811742 24 C 5.549456 4.957934 3.771887 2.460846 2.429818 25 C 4.162846 3.774348 2.491678 3.730491 1.405259 26 C 3.876211 6.263672 5.776285 10.311030 6.779811 27 C 4.903553 7.279301 6.601141 10.574747 7.415967 28 C 6.160157 8.572626 7.957316 11.920208 8.801655 29 C 6.600745 9.015210 8.588247 12.954901 9.583139 30 C 5.880929 8.223013 7.978071 12.750070 9.107337 31 C 4.529794 6.853297 6.614051 11.494414 7.765745 32 H 6.754216 7.927587 7.009399 8.735065 7.060669 33 H 5.728109 7.641382 7.205277 11.208756 8.040129 34 H 2.512997 4.260459 3.235788 7.105552 3.817637 35 H 2.123483 4.279264 4.344738 9.821035 5.712843 36 H 3.505887 1.079785 2.212417 6.628442 2.942831 37 H 4.851032 2.753405 2.735396 4.592862 2.164138 38 H 6.887002 5.087434 4.658454 2.677260 3.413850 39 H 6.187890 5.896858 4.641167 2.680514 3.412981 40 H 3.776500 4.041767 2.689429 4.604382 2.152912 41 H 4.935828 7.197929 6.344246 9.831011 6.973422 42 H 7.666968 10.083769 9.667139 13.976289 10.656426 43 H 6.514790 8.766258 8.664324 13.629488 9.868490 44 H 3.383652 5.123772 4.980976 9.829584 6.085391 45 H 2.562648 3.914044 3.504157 8.066875 4.427411 46 H 2.773462 4.833458 4.219201 8.604470 5.112960 47 H 2.706072 4.527669 4.430322 9.473040 5.615149 48 H 3.444870 5.739239 5.430043 10.269102 6.550524 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056529 9.095792 9.049582 7.933938 6.724032 27 C 8.749929 9.656567 9.412095 8.184996 7.101158 28 C 10.136335 11.045060 10.780464 9.535015 8.474066 29 C 10.879597 11.888230 11.752362 10.563538 9.421174 30 C 10.338515 11.446460 11.473129 10.378526 9.147824 31 C 8.974765 10.105389 10.189669 9.143807 7.881700 32 H 7.855967 8.274797 7.956553 7.160764 6.681186 33 H 9.078640 10.023367 10.049138 9.118314 8.074661 34 H 5.150966 6.029256 5.858535 4.725102 3.545965 35 H 6.823445 8.092378 8.418698 7.550271 6.173365 36 H 2.939045 4.264736 5.292383 5.299050 4.298815 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150587 1.084555 2.158757 3.410030 3.878070 39 H 3.876541 3.410334 2.157938 1.084567 2.150665 40 H 3.398994 3.877041 3.402011 2.146149 1.083502 41 H 8.325476 9.117190 8.739817 7.459928 6.478228 42 H 11.958561 12.956557 12.793321 11.585423 10.464631 43 H 11.051245 12.211768 12.323800 11.277223 10.013850 44 H 7.057096 8.207283 8.512240 7.725241 6.493855 45 H 5.382531 6.473507 6.758721 6.023411 4.835903 46 H 6.474203 7.459732 7.337193 6.171936 4.941965 47 H 6.820099 7.975183 8.127802 7.152620 5.839731 48 H 7.862404 8.963497 8.961273 7.839299 6.557015 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608531 5.552698 6.370225 7.159444 7.203404 33 H 3.046366 3.482205 3.864010 3.894174 3.497778 34 H 3.210471 3.628374 5.017537 5.901056 5.656546 35 H 2.760784 4.045450 5.002273 5.054810 4.096377 36 H 7.316612 8.353889 9.641770 10.052965 9.215735 37 H 8.362577 9.194746 10.564942 11.193129 10.528469 38 H 10.075345 10.680453 12.069458 12.882069 12.394451 39 H 8.152817 8.219699 9.519492 10.642631 10.599186 40 H 5.901718 6.164519 7.518516 8.516795 8.335217 41 H 2.150438 1.081448 2.148979 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735112 3.975683 4.905541 4.957447 4.026893 45 H 3.466034 4.490316 5.710145 6.129018 5.425073 46 H 3.341352 3.693095 4.797936 5.510388 5.281689 47 H 4.030026 4.760409 5.691282 6.022918 5.463814 48 H 2.684624 3.214287 3.975766 4.304627 3.919469 31 32 33 34 35 31 C 0.000000 32 H 6.478366 0.000000 33 H 3.043897 4.167445 0.000000 34 H 4.450262 4.861950 4.851614 0.000000 35 H 2.821432 7.141199 4.800963 3.538618 0.000000 36 H 7.849384 8.732305 8.573174 5.297245 5.226279 37 H 9.144971 8.351064 9.286496 5.692258 6.842751 38 H 11.039556 9.045839 10.877624 7.055887 8.965062 39 H 9.438878 7.172369 9.364341 4.994309 8.083595 40 H 7.124838 6.295306 7.463752 2.746027 5.624412 41 H 3.373394 5.179411 4.030199 3.191448 4.534350 42 H 3.394537 7.931519 4.656360 6.953835 6.063530 43 H 2.135925 8.004486 4.045220 6.574026 4.562386 44 H 2.793725 5.177805 2.739594 3.623333 2.602758 45 H 4.102854 4.600613 3.820592 2.524059 3.065586 46 H 4.280472 7.318534 6.165941 2.697498 3.063262 47 H 4.465693 8.553281 6.812670 3.957092 2.528874 48 H 3.114182 7.831495 5.680811 3.791717 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317139 0.000000 38 H 4.726817 2.461832 0.000000 39 H 6.313652 4.961178 4.304434 0.000000 40 H 4.768526 4.301877 4.961565 2.477192 0.000000 41 H 8.273626 8.881349 10.163105 7.390571 5.495521 42 H 11.117508 12.276672 13.954809 11.624529 9.541408 43 H 9.708792 11.156306 13.127260 11.552085 9.245121 44 H 6.014412 7.080903 9.019213 8.232751 6.046756 45 H 4.819565 5.503838 7.300436 6.585294 4.514228 46 H 5.847159 6.912972 8.486586 6.394254 4.059094 47 H 5.423660 7.010775 8.907460 7.566567 5.176779 48 H 6.739570 8.146676 9.955340 8.099989 5.714604 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464172 5.954514 4.501020 0.000000 45 H 4.570538 7.184635 6.069117 1.775148 0.000000 46 H 3.531457 6.473051 6.116027 4.770347 4.395221 47 H 4.927673 6.944876 6.045172 4.950741 4.850770 48 H 3.565332 5.207896 4.621229 4.449632 4.754612 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319811 0.0727029 0.0650476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2301398996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1715007246 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000010 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. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000022 -0.000000537 -0.000000457 2 9 0.000000008 -0.000000336 -0.000000266 3 9 0.000000544 0.000000409 0.000000281 4 8 0.000000166 0.000000126 0.000000061 5 7 -0.000000408 0.000000104 0.000000207 6 7 -0.000000433 0.000000276 0.000000187 7 7 -0.000000392 0.000000446 0.000000406 8 7 0.000000071 -0.000000118 -0.000000195 9 7 -0.000000186 0.000000422 0.000000381 10 6 -0.000000517 0.000000402 0.000000408 11 6 -0.000000411 0.000000144 0.000000242 12 6 -0.000000199 -0.000000046 0.000000009 13 6 0.000000046 -0.000000095 0.000000040 14 6 0.000000149 -0.000000246 -0.000000159 15 6 0.000000476 -0.000000236 -0.000000237 16 6 0.000000002 -0.000000281 -0.000000218 17 6 -0.000000144 -0.000000406 -0.000000403 18 6 -0.000000040 -0.000000251 -0.000000135 19 6 -0.000000178 0.000000316 0.000000265 20 6 -0.000000098 -0.000000075 -0.000000052 21 6 -0.000000268 -0.000000147 -0.000000116 22 6 -0.000000299 0.000000005 0.000000028 23 6 -0.000000130 0.000000160 0.000000217 24 6 0.000000043 0.000000223 0.000000177 25 6 0.000000031 0.000000125 0.000000058 26 6 0.000000143 -0.000000007 -0.000000027 27 6 0.000000353 0.000000191 0.000000086 28 6 0.000000402 0.000000230 0.000000114 29 6 0.000000368 0.000000078 0.000000043 30 6 0.000000244 -0.000000114 -0.000000108 31 6 0.000000068 -0.000000101 -0.000000119 32 1 -0.000000570 0.000000562 0.000000519 33 1 -0.000000387 0.000000152 0.000000098 34 1 0.000000080 0.000000106 0.000000067 35 1 0.000000137 -0.000000366 -0.000000318 36 1 -0.000000227 -0.000000542 -0.000000389 37 1 -0.000000369 -0.000000304 -0.000000216 38 1 -0.000000413 -0.000000067 -0.000000015 39 1 0.000000134 0.000000389 0.000000303 40 1 0.000000165 0.000000151 0.000000105 41 1 0.000000378 0.000000291 0.000000226 42 1 0.000000440 0.000000117 0.000000055 43 1 0.000000176 -0.000000223 -0.000000194 44 1 -0.000000308 -0.000000162 -0.000000134 45 1 -0.000000331 -0.000000108 -0.000000076 46 1 0.000000560 -0.000000098 -0.000000142 47 1 0.000000576 -0.000000347 -0.000000358 48 1 0.000000569 -0.000000210 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000576 RMS 0.000000273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000018 Search for a local minimum. Step number 69 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 26 27 28 29 30 35 36 40 41 45 46 47 48 20 49 50 51 52 53 54 55 56 58 61 65 66 68 69 DE= -4.46D-11 DEPred=-2.07D-11 R= 2.16D+00 Trust test= 2.16D+00 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00096 0.00194 0.00207 0.00344 0.00400 Eigenvalues --- 0.00686 0.00807 0.00967 0.01467 0.01507 Eigenvalues --- 0.01696 0.01720 0.01843 0.01910 0.02023 Eigenvalues --- 0.02058 0.02072 0.02086 0.02115 0.02121 Eigenvalues --- 0.02149 0.02161 0.02175 0.02191 0.02197 Eigenvalues --- 0.02202 0.02237 0.02249 0.02291 0.02348 Eigenvalues --- 0.02471 0.02956 0.03178 0.04161 0.04564 Eigenvalues --- 0.04980 0.05043 0.05134 0.05242 0.05499 Eigenvalues --- 0.05568 0.05697 0.06204 0.06871 0.07033 Eigenvalues --- 0.07431 0.08084 0.08520 0.09717 0.10641 Eigenvalues --- 0.12335 0.12714 0.13952 0.15014 0.15174 Eigenvalues --- 0.15479 0.15756 0.15837 0.15949 0.15980 Eigenvalues --- 0.16013 0.16052 0.16076 0.16295 0.17210 Eigenvalues --- 0.17342 0.17517 0.19374 0.20200 0.20398 Eigenvalues --- 0.21718 0.22094 0.22312 0.22567 0.22687 Eigenvalues --- 0.23508 0.23881 0.23995 0.24194 0.24554 Eigenvalues --- 0.25038 0.25097 0.25520 0.26048 0.26189 Eigenvalues --- 0.27130 0.28075 0.28243 0.29581 0.29724 Eigenvalues --- 0.31063 0.32274 0.33070 0.33776 0.34101 Eigenvalues --- 0.34377 0.34527 0.34752 0.35158 0.35208 Eigenvalues --- 0.35351 0.35385 0.35454 0.35577 0.35748 Eigenvalues --- 0.35868 0.36070 0.36374 0.36519 0.37333 Eigenvalues --- 0.38307 0.38712 0.39133 0.40254 0.40510 Eigenvalues --- 0.42297 0.42346 0.44685 0.44779 0.45138 Eigenvalues --- 0.45655 0.45970 0.46857 0.47197 0.47448 Eigenvalues --- 0.47555 0.48525 0.49176 0.49842 0.51740 Eigenvalues --- 0.52681 0.53410 0.54463 0.55511 0.56044 Eigenvalues --- 0.62172 0.65263 1.24787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.88777729D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.59075566D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 -0.00000 0.00000 0.00000 0.00000 3.31651 R2 3.26913 -0.00000 0.00000 0.00000 0.00000 3.26913 R3 2.58101 -0.00000 0.00000 -0.00000 -0.00000 2.58100 R4 2.54678 -0.00000 0.00000 -0.00000 -0.00000 2.54678 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 -0.00000 0.00000 -0.00000 -0.00000 1.84283 R7 2.57170 -0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55923 0.00000 0.00000 -0.00000 -0.00000 2.55923 R9 2.73528 -0.00000 0.00000 -0.00000 -0.00000 2.73527 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57882 -0.00000 0.00000 0.00000 0.00000 2.57882 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.46453 -0.00000 0.00000 -0.00000 -0.00000 2.46453 R14 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R15 2.19855 0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.04304 -0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R18 2.94968 0.00000 0.00000 0.00000 0.00000 2.94968 R19 2.06194 0.00000 0.00000 -0.00000 -0.00000 2.06194 R20 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R21 2.97288 -0.00000 0.00000 0.00000 0.00000 2.97288 R22 2.88789 0.00000 0.00000 0.00000 0.00000 2.88789 R23 2.91134 0.00000 0.00000 0.00000 0.00000 2.91134 R24 2.84912 -0.00000 0.00000 -0.00000 -0.00000 2.84912 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78246 -0.00000 0.00000 -0.00000 -0.00000 2.78246 R32 2.70747 -0.00000 0.00000 -0.00000 -0.00000 2.70747 R33 2.65633 -0.00000 0.00000 -0.00000 -0.00000 2.65633 R34 2.65555 0.00000 0.00000 -0.00000 -0.00000 2.65555 R35 2.62256 0.00000 0.00000 -0.00000 -0.00000 2.62256 R36 2.05030 -0.00000 0.00000 0.00000 0.00000 2.05030 R37 2.65600 0.00000 0.00000 0.00000 0.00000 2.65600 R38 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R39 2.65394 0.00000 0.00000 0.00000 0.00000 2.65394 R40 2.62461 0.00000 0.00000 0.00000 0.00000 2.62461 R41 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.04752 0.00000 0.00000 -0.00000 -0.00000 2.04752 R43 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R44 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R45 2.62593 0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63539 0.00000 0.00000 0.00000 0.00000 2.63539 R49 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62202 -0.00000 0.00000 0.00000 0.00000 2.62202 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 -0.00000 0.00000 -0.00000 -0.00000 1.55631 A2 1.86805 -0.00000 0.00000 -0.00000 -0.00000 1.86805 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10197 -0.00000 0.00000 0.00000 0.00000 2.10197 A5 2.26482 0.00000 0.00000 -0.00000 -0.00000 2.26482 A6 1.78299 0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78651 -0.00000 0.00000 -0.00000 -0.00000 1.78651 A8 1.96732 -0.00000 0.00000 -0.00000 -0.00000 1.96732 A9 2.01421 0.00000 0.00000 0.00000 0.00000 2.01421 A10 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A11 2.14790 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A14 2.21194 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95501 0.00000 0.00000 0.00000 0.00000 1.95501 A16 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A17 1.85699 0.00000 0.00000 0.00000 0.00000 1.85699 A18 1.92397 0.00000 0.00000 -0.00000 -0.00000 1.92397 A19 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A20 1.90124 0.00000 0.00000 0.00000 0.00000 1.90124 A21 1.91836 0.00000 0.00000 0.00000 0.00000 1.91836 A22 1.92504 0.00000 0.00000 -0.00000 -0.00000 1.92504 A23 1.86778 -0.00000 0.00000 -0.00000 -0.00000 1.86778 A24 1.91640 -0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A26 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A27 1.93803 -0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A29 1.88476 0.00000 0.00000 -0.00000 -0.00000 1.88476 A30 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A31 1.90622 -0.00000 0.00000 0.00000 0.00000 1.90622 A32 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89262 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93021 -0.00000 0.00000 -0.00000 -0.00000 1.93021 A35 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A36 1.90211 -0.00000 0.00000 0.00000 0.00000 1.90211 A37 1.89434 -0.00000 0.00000 -0.00000 -0.00000 1.89434 A38 1.89425 -0.00000 0.00000 -0.00000 -0.00000 1.89425 A39 1.98098 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.986841D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012833 7.924354 6.660131 2 9 0 -2.047356 10.794577 2.836737 3 9 0 2.376564 9.523829 -0.064611 4 8 0 1.081049 8.395023 4.428877 5 7 0 1.118269 11.148979 5.103258 6 7 0 2.119143 10.854326 5.977006 7 7 0 2.779784 12.463126 4.512598 8 7 0 -0.512580 7.355215 6.483313 9 7 0 3.788987 4.319991 12.032116 10 6 0 3.084684 11.670581 5.580861 11 6 0 1.538744 12.101069 4.236760 12 6 0 -0.117584 10.395735 5.122929 13 6 0 -0.068499 9.165838 4.163055 14 6 0 -1.364868 8.293856 4.347392 15 6 0 -1.341890 7.065296 3.418089 16 6 0 -1.496070 7.845180 5.780782 17 6 0 -2.218977 7.247911 8.040327 18 6 0 -0.892235 7.016363 7.771538 19 6 0 2.999901 4.781354 11.312368 20 6 0 0.106392 6.451572 8.694447 21 6 0 -0.134369 6.378061 10.077390 22 6 0 0.807513 5.830405 10.936992 23 6 0 2.025055 5.346961 10.427786 24 6 0 2.280097 5.425245 9.048952 25 6 0 1.329635 5.971696 8.196302 26 6 0 0.045848 9.656483 2.720279 27 6 0 1.172541 9.349273 1.951807 28 6 0 1.280199 9.835486 0.654522 29 6 0 0.300896 10.631985 0.073378 30 6 0 -0.828028 10.946904 0.829182 31 6 0 -0.932512 10.457537 2.123321 32 1 0 4.041235 11.700808 6.083789 33 1 0 0.914535 12.485601 3.442682 34 1 0 0.968411 8.011567 5.318402 35 1 0 -2.228176 8.916144 4.099641 36 1 0 -2.765636 7.040905 8.948208 37 1 0 -1.057970 6.769563 10.490730 38 1 0 0.614199 5.780920 12.003031 39 1 0 3.220607 5.055667 8.655076 40 1 0 1.525107 6.026189 7.131972 41 1 0 1.961842 8.743151 2.375068 42 1 0 0.426971 10.992441 -0.940755 43 1 0 -1.626506 11.563825 0.433151 44 1 0 -0.946170 11.052337 4.852960 45 1 0 -0.255060 10.056686 6.149956 46 1 0 -0.444952 6.473758 3.611347 47 1 0 -2.223062 6.440133 3.585297 48 1 0 -1.332240 7.379104 2.371520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877362 0.000000 3 F 8.765048 5.440927 0.000000 4 O 4.686138 4.252021 4.810821 0.000000 5 N 5.466997 3.909463 5.561591 2.835568 0.000000 6 N 5.948829 5.217717 6.191738 3.085856 1.360883 7 N 7.665948 5.375300 5.454621 4.409328 2.199203 8 N 2.570301 5.242353 7.478325 2.800279 4.353948 9 N 9.386927 12.670365 13.244080 9.041463 10.088453 10 C 7.237316 5.885187 6.081227 4.008852 2.089727 11 C 6.635851 4.065353 5.083886 3.739140 1.354287 12 C 4.105262 3.018239 5.821647 2.433368 1.447445 13 C 4.055338 2.885789 4.896902 1.409354 2.495045 14 C 2.863753 3.000246 5.914129 2.449364 3.858631 15 C 3.747114 3.839686 5.656897 2.942873 5.056545 16 C 1.755019 4.203600 7.209977 2.961675 4.267188 17 C 1.729949 6.299653 9.591080 5.024799 5.914551 18 C 2.560588 6.321508 8.853116 4.119215 5.314166 19 C 8.226465 11.552920 12.341607 8.007686 9.090667 20 C 4.004634 7.603491 9.555812 4.787697 5.998847 21 C 4.728026 8.694376 10.911499 6.119728 7.005194 22 C 6.105014 9.920050 11.710618 7.000546 7.900395 23 C 6.798418 10.192402 11.298680 6.794758 7.926933 24 C 6.321955 9.281605 9.993234 5.621601 7.048367 25 C 5.002971 7.961732 9.052978 4.486402 6.034555 26 C 5.279984 2.385439 3.633930 2.362675 3.009356 27 C 6.458797 3.638645 2.355012 2.656095 3.629536 28 C 7.625607 4.093231 1.347701 4.044793 4.641416 29 C 7.854768 3.629997 2.357000 4.958126 5.122019 30 C 6.921644 2.353773 3.618482 4.807752 4.700706 31 C 5.597087 1.365809 4.075395 3.691068 3.682910 32 H 8.022072 6.959565 6.731507 4.735995 3.132042 33 H 6.825040 3.464034 4.817751 4.211073 2.141396 34 H 4.202159 4.795691 5.765992 0.975183 3.148349 35 H 2.855774 2.270711 6.238101 3.366146 4.146263 36 H 2.465134 7.208054 10.669491 6.087280 6.837005 37 H 4.452923 8.704207 11.436662 6.630504 7.275998 38 H 6.804135 10.781538 12.757088 8.026163 8.756541 39 H 7.145974 9.723147 9.834116 5.795668 7.359599 40 H 4.941514 7.345002 8.046694 3.621503 5.524869 41 H 6.616614 4.527158 2.594896 2.261664 3.733986 42 H 8.889256 4.520054 2.593330 6.000612 6.085433 43 H 7.344585 2.558532 4.520389 5.773905 5.432843 44 H 4.161879 2.311754 6.128572 3.369092 2.081802 45 H 3.523128 3.838519 6.769802 2.740150 2.043211 46 H 4.241854 4.673028 5.547662 2.586174 5.150452 47 H 3.504461 4.421809 6.632313 3.930697 5.970087 48 H 4.638304 3.520408 4.928469 3.329981 5.261116 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407504 6.388594 0.000000 9 N 9.063678 11.129793 7.648874 0.000000 10 C 1.324942 1.364653 5.690088 9.805402 0.000000 11 C 2.218037 1.321875 5.637203 11.241723 2.093288 12 C 2.437766 3.611281 3.354315 9.995640 3.476989 13 C 3.305630 4.371156 2.976435 10.014218 4.269247 14 C 4.620603 5.881177 2.483868 10.070193 5.720334 15 C 5.734418 6.879151 3.188637 10.395386 6.743944 16 C 4.707784 6.420019 1.304174 8.912798 5.971345 17 C 6.006897 8.039338 2.312487 7.784776 7.330607 18 C 5.197952 7.332915 1.385093 6.880173 6.502053 19 C 8.131593 10.261333 6.502465 1.163422 8.962076 20 C 5.551566 7.795747 2.467551 5.407881 6.767768 21 C 6.475215 8.745697 3.743696 4.842451 7.654530 22 C 7.180642 9.442229 4.889063 3.517078 8.245077 23 C 7.081621 9.284334 5.102111 2.596151 8.037640 24 C 6.240007 8.388085 4.255154 3.521022 7.188827 25 C 5.421132 7.603373 2.870925 4.846649 6.511376 26 C 4.042234 4.308603 4.446134 11.366598 4.634009 27 C 4.400394 4.340156 5.229766 11.565124 4.713256 28 C 5.483676 4.902856 6.583359 12.890475 5.558107 29 C 6.181285 5.404132 7.244739 13.964937 6.257837 30 C 5.932493 5.374271 6.705889 13.810812 6.197699 31 C 4.931625 4.848935 5.367520 12.575621 5.437271 32 H 2.102944 2.154305 6.307220 9.482757 1.081130 33 H 3.245756 2.150437 6.132125 12.195000 3.153666 34 H 3.136753 4.873066 1.995282 8.164394 4.235077 35 H 5.116662 6.150714 3.325908 10.966086 6.165015 36 H 6.872502 8.934585 3.354215 7.738020 8.185302 37 H 6.866807 9.104015 4.086542 5.645287 8.080122 38 H 8.019806 10.268799 5.849386 3.494916 9.057355 39 H 6.481491 8.498524 4.892971 3.502666 7.295640 40 H 4.999773 7.061834 2.517784 5.661066 6.057836 41 H 4.178009 4.367640 4.992676 10.777819 4.484164 42 H 7.123057 6.118635 8.320394 14.970641 7.074940 43 H 6.728120 6.071739 7.453703 14.708387 6.978941 44 H 3.270907 3.998613 4.063836 10.921834 4.142444 45 H 2.510573 4.205017 2.734116 9.157717 3.752654 46 H 5.600027 6.861757 3.004951 9.668210 6.583637 47 H 6.637779 7.884466 3.487352 10.582461 7.714403 48 H 6.081836 6.880424 4.192762 11.353952 6.944483 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347274 1.560902 0.000000 14 C 4.789371 2.564190 1.573183 0.000000 15 C 5.858949 3.936652 2.566861 1.540614 0.000000 16 C 5.450384 2.972932 2.529652 1.507690 2.492851 17 C 7.220854 4.778688 4.830760 3.932082 4.708260 18 C 6.652710 4.362954 4.280180 3.685125 4.376882 19 C 10.284816 8.919033 8.930367 8.938666 9.294470 20 C 7.337535 5.325629 5.285011 4.945250 5.505827 21 C 8.346561 6.378766 6.538761 6.165814 6.802696 22 C 9.205924 7.449924 7.601232 7.362788 7.916993 23 C 9.175144 7.630368 7.629787 7.559560 7.963971 24 C 8.262773 6.772615 6.586345 6.604496 6.893125 25 C 7.300063 5.577830 5.331455 5.240885 5.582502 26 C 3.241058 2.519114 1.528205 2.548405 3.021093 27 C 3.595482 3.579878 2.542331 3.645707 3.699851 28 C 4.246427 4.715331 3.818013 4.796905 4.710267 29 C 4.585219 5.072367 4.360217 5.148671 5.158208 30 C 4.306425 4.386888 3.855359 4.438994 4.693973 31 C 3.643478 3.108951 2.564277 3.132880 3.653945 32 H 3.135951 4.463434 5.196654 6.621808 7.587619 33 H 1.080769 2.873333 3.536399 4.856429 5.871266 34 H 4.268402 2.627138 1.934517 2.542978 3.137532 35 H 4.934798 2.773249 2.174988 1.092669 2.162326 36 H 8.144365 5.735837 5.889616 4.969863 5.710504 37 H 8.618585 6.545742 6.838177 6.337054 7.084513 38 H 10.055547 8.316720 8.566737 8.297009 8.898153 39 H 8.484567 7.220520 6.920259 7.075916 7.230561 40 H 6.729532 5.082088 4.605589 4.609572 4.805449 41 H 3.862710 3.821753 2.738220 3.893447 3.849381 42 H 5.410338 6.117260 5.443422 6.201415 6.127875 43 H 4.977437 5.063131 4.699990 5.107097 5.406258 44 H 2.766647 1.091129 2.192066 2.835511 4.255813 45 H 3.325289 1.090246 2.185450 2.754719 4.194366 46 H 5.999401 4.215917 2.773697 2.168125 1.091679 47 H 6.828015 4.737525 3.522132 2.180270 1.093276 48 H 5.832548 4.259777 2.828260 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758816 6.635273 5.716770 0.000000 20 C 3.605478 2.543496 1.472415 4.244471 0.000000 21 C 4.739990 3.041687 2.509729 3.728041 1.405667 22 C 5.996025 4.422628 3.783614 2.459264 2.430314 23 C 6.343033 5.227368 4.284055 1.432732 2.811742 24 C 5.549456 4.957934 3.771887 2.460846 2.429818 25 C 4.162846 3.774348 2.491678 3.730491 1.405259 26 C 3.876210 6.263670 5.776284 10.311028 6.779808 27 C 4.903553 7.279299 6.601139 10.574745 7.415965 28 C 6.160157 8.572625 7.957314 11.920206 8.801653 29 C 6.600744 9.015209 8.588245 12.954899 9.583137 30 C 5.880928 8.223011 7.978070 12.750068 9.107335 31 C 4.529793 6.853294 6.614050 11.494412 7.765743 32 H 6.754216 7.927584 7.009397 8.735059 7.060665 33 H 5.728109 7.641376 7.205274 11.208752 8.040126 34 H 2.512996 4.260456 3.235786 7.105550 3.817635 35 H 2.123483 4.279263 4.344737 9.821034 5.712843 36 H 3.505887 1.079785 2.212417 6.628442 2.942831 37 H 4.851031 2.753404 2.735395 4.592862 2.164138 38 H 6.887001 5.087433 4.658454 2.677260 3.413850 39 H 6.187891 5.896858 4.641167 2.680514 3.412981 40 H 3.776500 4.041767 2.689429 4.604382 2.152912 41 H 4.935828 7.197927 6.344245 9.831009 6.973420 42 H 7.666968 10.083768 9.667137 13.976286 10.656424 43 H 6.514790 8.766256 8.664323 13.629486 9.868489 44 H 3.383652 5.123768 4.980973 9.829580 6.085388 45 H 2.562646 3.914038 3.504153 8.066870 4.427406 46 H 2.773463 4.833461 4.219203 8.604473 5.112962 47 H 2.706072 4.527671 4.430322 9.473041 5.615149 48 H 3.444870 5.739240 5.430044 10.269104 6.550525 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056526 9.095789 9.049580 7.933937 6.724032 27 C 8.749926 9.656564 9.412093 8.184995 7.101157 28 C 10.136332 11.045058 10.780462 9.535014 8.474065 29 C 10.879594 11.888227 11.752360 10.563537 9.421173 30 C 10.338513 11.446457 11.473127 10.378526 9.147824 31 C 8.974762 10.105386 10.189667 9.143806 7.881699 32 H 7.855962 8.274791 7.956548 7.160760 6.681183 33 H 9.078633 10.023361 10.049134 9.118314 8.074662 34 H 5.150963 6.029254 5.858534 4.725102 3.545965 35 H 6.823443 8.092377 8.418697 7.550271 6.173365 36 H 2.939044 4.264735 5.292383 5.299050 4.298816 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150587 1.084555 2.158757 3.410030 3.878070 39 H 3.876540 3.410335 2.157938 1.084567 2.150665 40 H 3.398993 3.877041 3.402012 2.146149 1.083502 41 H 8.325474 9.117187 8.739815 7.459928 6.478227 42 H 11.958558 12.956554 12.793319 11.585422 10.464631 43 H 11.051242 12.211765 12.323798 11.277222 10.013850 44 H 7.057091 8.207278 8.512236 7.725239 6.493854 45 H 5.382526 6.473502 6.758717 6.023408 4.835901 46 H 6.474205 7.459734 7.337195 6.171938 4.941967 47 H 6.820099 7.975184 8.127802 7.152620 5.839731 48 H 7.862404 8.963498 8.961274 7.839301 6.557016 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435900 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608528 5.552693 6.370219 7.159439 7.203401 33 H 3.046374 3.482216 3.864021 3.894183 3.497785 34 H 3.210470 3.628373 5.017537 5.901055 5.656545 35 H 2.760783 4.045451 5.002273 5.054810 4.096377 36 H 7.316611 8.353887 9.641769 10.052964 9.215734 37 H 8.362573 9.194743 10.564938 11.193125 10.528465 38 H 10.075341 10.680449 12.069454 12.882066 12.394447 39 H 8.152817 8.219699 9.519492 10.642631 10.599186 40 H 5.901719 6.164520 7.518517 8.516796 8.335218 41 H 2.150438 1.081448 2.148979 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735112 3.975683 4.905541 4.957447 4.026893 45 H 3.466034 4.490315 5.710144 6.129017 5.425073 46 H 3.341351 3.693094 4.797935 5.510387 5.281688 47 H 4.030027 4.760411 5.691284 6.022920 5.463816 48 H 2.684625 3.214289 3.975769 4.304628 3.919469 31 32 33 34 35 31 C 0.000000 32 H 6.478363 0.000000 33 H 3.043903 4.167445 0.000000 34 H 4.450261 4.861950 4.851619 0.000000 35 H 2.821431 7.141199 4.800964 3.538617 0.000000 36 H 7.849382 8.732301 8.573167 5.297243 5.226279 37 H 9.144967 8.351060 9.286487 5.692255 6.842749 38 H 11.039553 9.045832 10.877616 7.055885 8.965060 39 H 9.438878 7.172367 9.364344 4.994309 8.083596 40 H 7.124838 6.295307 7.463757 2.746028 5.624412 41 H 3.373394 5.179404 4.030209 3.191448 4.534351 42 H 3.394537 7.931513 4.656369 6.953835 6.063530 43 H 2.135925 8.004483 4.045224 6.574025 4.562386 44 H 2.793726 5.177805 2.739590 3.623332 2.602758 45 H 4.102854 4.600615 3.820590 2.524059 3.065586 46 H 4.280471 7.318531 6.165948 2.697497 3.063262 47 H 4.465694 8.553279 6.812675 3.957090 2.528875 48 H 3.114183 7.831494 5.680819 3.791717 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317137 0.000000 38 H 4.726816 2.461832 0.000000 39 H 6.313652 4.961178 4.304435 0.000000 40 H 4.768526 4.301877 4.961564 2.477192 0.000000 41 H 8.273625 8.881345 10.163101 7.390571 5.495522 42 H 11.117507 12.276669 13.954805 11.624528 9.541409 43 H 9.708790 11.156302 13.127256 11.552085 9.245122 44 H 6.014408 7.080897 9.019207 8.232750 6.046757 45 H 4.819559 5.503832 7.300430 6.585293 4.514228 46 H 5.847163 6.912974 8.486588 6.394256 4.059095 47 H 5.423663 7.010775 8.907460 7.566567 5.176778 48 H 6.739571 8.146676 9.955341 8.099990 5.714605 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464172 5.954514 4.501021 0.000000 45 H 4.570537 7.184635 6.069117 1.775148 0.000000 46 H 3.531457 6.473050 6.116026 4.770347 4.395221 47 H 4.927674 6.944878 6.045173 4.950742 4.850769 48 H 3.565335 5.207897 4.621229 4.449633 4.754612 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773161 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319812 0.0727029 0.0650476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2303947392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1717555660 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000003 -0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 2 cycles NFock= 2 Conv=0.57D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000074 -0.000000610 -0.000000447 2 9 -0.000000012 -0.000000320 -0.000000231 3 9 0.000000532 0.000000401 0.000000301 4 8 0.000000262 0.000000083 0.000000144 5 7 -0.000000144 -0.000000227 0.000000449 6 7 -0.000000909 0.000000303 0.000000069 7 7 -0.000000373 0.000000277 0.000000588 8 7 0.000000153 -0.000000181 0.000000077 9 7 -0.000000205 0.000000448 0.000000326 10 6 -0.000000233 0.000000692 0.000000205 11 6 -0.000000461 0.000000295 0.000000096 12 6 -0.000000212 -0.000000037 -0.000000086 13 6 0.000000021 0.000000009 -0.000000056 14 6 0.000000193 -0.000000197 -0.000000344 15 6 0.000000455 -0.000000129 -0.000000231 16 6 -0.000000106 -0.000000240 -0.000000292 17 6 -0.000000303 -0.000000449 -0.000000134 18 6 -0.000000110 -0.000000208 -0.000000311 19 6 -0.000000003 0.000000180 0.000000477 20 6 -0.000000163 -0.000000126 -0.000000006 21 6 -0.000000287 -0.000000100 -0.000000086 22 6 -0.000000400 -0.000000025 0.000000052 23 6 -0.000000201 0.000000217 0.000000126 24 6 0.000000057 0.000000266 0.000000085 25 6 0.000000015 0.000000106 0.000000097 26 6 0.000000073 0.000000071 0.000000123 27 6 0.000000418 0.000000180 -0.000000025 28 6 0.000000391 0.000000291 0.000000048 29 6 0.000000340 0.000000099 0.000000067 30 6 0.000000318 -0.000000147 -0.000000161 31 6 0.000000043 -0.000000057 -0.000000257 32 1 -0.000000602 0.000000535 0.000000522 33 1 -0.000000356 0.000000107 0.000000105 34 1 0.000000157 0.000000057 0.000000103 35 1 0.000000045 -0.000000343 -0.000000350 36 1 -0.000000132 -0.000000501 -0.000000548 37 1 -0.000000351 -0.000000290 -0.000000194 38 1 -0.000000390 -0.000000074 0.000000030 39 1 0.000000194 0.000000363 0.000000304 40 1 0.000000215 0.000000174 0.000000014 41 1 0.000000410 0.000000234 0.000000261 42 1 0.000000404 0.000000100 0.000000107 43 1 0.000000189 -0.000000233 -0.000000182 44 1 -0.000000389 -0.000000198 -0.000000140 45 1 -0.000000328 -0.000000092 0.000000003 46 1 0.000000633 -0.000000144 -0.000000093 47 1 0.000000513 -0.000000385 -0.000000350 48 1 0.000000566 -0.000000175 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000909 RMS 0.000000290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000061 Search for a local minimum. Step number 70 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 55 56 57 58 60 61 62 64 65 66 67 68 69 70 Trust test= 0.00D+00 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00001 0.00184 0.00256 0.00300 0.00550 Eigenvalues --- 0.00572 0.00875 0.00998 0.01391 0.01514 Eigenvalues --- 0.01633 0.01776 0.01862 0.01979 0.02026 Eigenvalues --- 0.02077 0.02085 0.02108 0.02117 0.02126 Eigenvalues --- 0.02140 0.02163 0.02174 0.02189 0.02197 Eigenvalues --- 0.02209 0.02221 0.02247 0.02284 0.02377 Eigenvalues --- 0.02450 0.03141 0.03286 0.03533 0.04517 Eigenvalues --- 0.04693 0.04996 0.05104 0.05402 0.05542 Eigenvalues --- 0.05591 0.05755 0.06202 0.07048 0.07253 Eigenvalues --- 0.07508 0.08043 0.08453 0.09588 0.11758 Eigenvalues --- 0.12736 0.13258 0.13471 0.14740 0.15059 Eigenvalues --- 0.15560 0.15721 0.15825 0.15962 0.15996 Eigenvalues --- 0.16024 0.16062 0.16159 0.16485 0.17072 Eigenvalues --- 0.17198 0.19245 0.19522 0.19776 0.20464 Eigenvalues --- 0.22007 0.22240 0.22406 0.22689 0.22868 Eigenvalues --- 0.23407 0.23835 0.23996 0.24142 0.24730 Eigenvalues --- 0.25028 0.25166 0.25478 0.25602 0.26267 Eigenvalues --- 0.26639 0.27901 0.28360 0.29579 0.29961 Eigenvalues --- 0.31053 0.32339 0.32835 0.33748 0.34094 Eigenvalues --- 0.34294 0.34431 0.34662 0.35062 0.35254 Eigenvalues --- 0.35375 0.35452 0.35558 0.35665 0.35729 Eigenvalues --- 0.35945 0.36062 0.36358 0.37034 0.37287 Eigenvalues --- 0.37448 0.38567 0.39273 0.40196 0.41214 Eigenvalues --- 0.42841 0.43494 0.44646 0.44769 0.44897 Eigenvalues --- 0.45768 0.46390 0.47167 0.47277 0.47650 Eigenvalues --- 0.48156 0.48799 0.50271 0.50926 0.51796 Eigenvalues --- 0.52298 0.53872 0.55122 0.55624 0.61136 Eigenvalues --- 0.65739 0.68115 1.25471 Eigenvalue 1 is 8.20D-06 Eigenvector: D15 D16 D14 D7 D6 1 0.41843 0.39884 0.37130 -0.19409 -0.18271 D76 D13 D74 D10 D5 1 0.17900 0.17617 0.17582 -0.17097 -0.16999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.48493441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 -0.00000 0.00000 -0.00000 -0.00000 3.31650 R2 3.26913 0.00000 0.00000 -0.00000 -0.00000 3.26913 R3 2.58100 0.00000 0.00000 -0.00000 -0.00000 2.58100 R4 2.54678 -0.00000 0.00000 -0.00000 -0.00000 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84283 0.00000 0.00000 0.00000 0.00000 1.84283 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55923 0.00000 0.00000 0.00000 0.00000 2.55923 R9 2.73527 -0.00000 0.00000 0.00000 0.00000 2.73528 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.46453 0.00000 0.00000 0.00000 0.00000 2.46453 R14 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R15 2.19855 -0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.04304 -0.00000 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3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D122 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00150 D123 -0.00814 -0.00000 0.00000 0.00000 0.00000 -0.00814 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.967562D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012832 7.924348 6.660129 2 9 0 -2.047355 10.794579 2.836738 3 9 0 2.376560 9.523823 -0.064615 4 8 0 1.081049 8.395023 4.428877 5 7 0 1.118271 11.148981 5.103258 6 7 0 2.119139 10.854335 5.977013 7 7 0 2.779787 12.463126 4.512599 8 7 0 -0.512578 7.355219 6.483314 9 7 0 3.788985 4.319989 12.032118 10 6 0 3.084682 11.670588 5.580868 11 6 0 1.538749 12.101068 4.236758 12 6 0 -0.117583 10.395737 5.122929 13 6 0 -0.068499 9.165839 4.163055 14 6 0 -1.364867 8.293858 4.347393 15 6 0 -1.341892 7.065299 3.418089 16 6 0 -1.496069 7.845181 5.780782 17 6 0 -2.218977 7.247906 8.040325 18 6 0 -0.892233 7.016363 7.771537 19 6 0 2.999900 4.781352 11.312369 20 6 0 0.106394 6.451573 8.694447 21 6 0 -0.134368 6.378062 10.077389 22 6 0 0.807513 5.830404 10.936991 23 6 0 2.025055 5.346960 10.427786 24 6 0 2.280098 5.425244 9.048953 25 6 0 1.329637 5.971695 8.196303 26 6 0 0.045847 9.656484 2.720278 27 6 0 1.172540 9.349271 1.951805 28 6 0 1.280197 9.835483 0.654519 29 6 0 0.300893 10.631982 0.073376 30 6 0 -0.828028 10.946904 0.829181 31 6 0 -0.932512 10.457538 2.123321 32 1 0 4.041230 11.700818 6.083801 33 1 0 0.914544 12.485595 3.442674 34 1 0 0.968409 8.011565 5.318401 35 1 0 -2.228176 8.916148 4.099642 36 1 0 -2.765636 7.040896 8.948205 37 1 0 -1.057969 6.769565 10.490728 38 1 0 0.614198 5.780919 12.003030 39 1 0 3.220609 5.055665 8.655078 40 1 0 1.525110 6.026189 7.131973 41 1 0 1.961841 8.743148 2.375066 42 1 0 0.426968 10.992436 -0.940758 43 1 0 -1.626506 11.563824 0.433150 44 1 0 -0.946169 11.052339 4.852961 45 1 0 -0.255057 10.056687 6.149956 46 1 0 -0.444955 6.473758 3.611346 47 1 0 -2.223066 6.440138 3.585297 48 1 0 -1.332242 7.379107 2.371520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877365 0.000000 3 F 8.765047 5.440927 0.000000 4 O 4.686138 4.252021 4.810821 0.000000 5 N 5.467003 3.909463 5.561595 2.835570 0.000000 6 N 5.948832 5.217717 6.191752 3.085866 1.360883 7 N 7.665953 5.375301 5.454630 4.409329 2.199203 8 N 2.570301 5.242352 7.478324 2.800277 4.353947 9 N 9.386926 12.670367 13.244085 9.041466 10.088456 10 C 7.237320 5.885188 6.081242 4.008859 2.089726 11 C 6.635858 4.065354 5.083888 3.739139 1.354287 12 C 4.105267 3.018239 5.821649 2.433369 1.447445 13 C 4.055340 2.885789 4.896903 1.409355 2.495046 14 C 2.863752 3.000245 5.914128 2.449364 3.858631 15 C 3.747110 3.839685 5.656894 2.942873 5.056546 16 C 1.755018 4.203601 7.209977 2.961674 4.267189 17 C 1.729948 6.299656 9.591079 5.024799 5.914556 18 C 2.560588 6.321509 8.853115 4.119215 5.314167 19 C 8.226464 11.552922 12.341611 8.007689 9.090670 20 C 4.004634 7.603492 9.555812 4.787697 5.998848 21 C 4.728025 8.694376 10.911499 6.119727 7.005194 22 C 6.105013 9.920050 11.710619 7.000547 7.900397 23 C 6.798417 10.192403 11.298682 6.794759 7.926935 24 C 6.321955 9.281607 9.993237 5.621603 7.048370 25 C 5.002971 7.961734 9.052978 4.486403 6.034557 26 C 5.279985 2.385439 3.633930 2.362675 3.009357 27 C 6.458798 3.638646 2.355012 2.656095 3.629539 28 C 7.625608 4.093232 1.347700 4.044794 4.641419 29 C 7.854768 3.629997 2.357000 4.958126 5.122022 30 C 6.921645 2.353773 3.618482 4.807752 4.700708 31 C 5.597090 1.365809 4.075395 3.691068 3.682910 32 H 8.022075 6.959566 6.731527 4.736003 3.132041 33 H 6.825048 3.464035 4.817744 4.211069 2.141397 34 H 4.202157 4.795691 5.765993 0.975183 3.148352 35 H 2.855774 2.270711 6.238101 3.366146 4.146263 36 H 2.465134 7.208057 10.669490 6.087280 6.837010 37 H 4.452921 8.704206 11.436660 6.630503 7.275998 38 H 6.804133 10.781538 12.757089 8.026163 8.756542 39 H 7.145974 9.723150 9.834119 5.795671 7.359602 40 H 4.941514 7.345004 8.046694 3.621504 5.524871 41 H 6.616614 4.527158 2.594896 2.261664 3.733989 42 H 8.889256 4.520055 2.593330 6.000612 6.085436 43 H 7.344587 2.558532 4.520388 5.773905 5.432845 44 H 4.161884 2.311754 6.128576 3.369093 2.081802 45 H 3.523134 3.838519 6.769804 2.740150 2.043211 46 H 4.241849 4.673029 5.547660 2.586176 5.150454 47 H 3.504455 4.421807 6.632309 3.930697 5.970087 48 H 4.638301 3.520407 4.928465 3.329981 5.261117 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407503 6.388592 0.000000 9 N 9.063683 11.129795 7.648875 0.000000 10 C 1.324943 1.364652 5.690087 9.805405 0.000000 11 C 2.218036 1.321875 5.637201 11.241726 2.093288 12 C 2.437765 3.611282 3.354313 9.995643 3.476989 13 C 3.305635 4.371158 2.976434 10.014221 4.269252 14 C 4.620606 5.881178 2.483868 10.070195 5.720337 15 C 5.734424 6.879152 3.188639 10.395389 6.743949 16 C 4.707785 6.420020 1.304174 8.912798 5.971346 17 C 6.006899 8.039342 2.312487 7.784774 7.330610 18 C 5.197952 7.332915 1.385093 6.880173 6.502053 19 C 8.131598 10.261334 6.502466 1.163422 8.962079 20 C 5.551568 7.795746 2.467551 5.407881 6.767769 21 C 6.475214 8.745696 3.743695 4.842450 7.654529 22 C 7.180642 9.442229 4.889063 3.517078 8.245077 23 C 7.081625 9.284335 5.102112 2.596151 8.037643 24 C 6.240012 8.388086 4.255155 3.521023 7.188831 25 C 5.421137 7.603373 2.870927 4.846649 6.511379 26 C 4.042240 4.308606 4.446133 11.366601 4.634016 27 C 4.400405 4.340162 5.229765 11.565127 4.713268 28 C 5.483687 4.902863 6.583358 12.890479 5.558119 29 C 6.181294 5.404139 7.244737 13.964940 6.257847 30 C 5.932499 5.374276 6.705888 13.810815 6.197705 31 C 4.931629 4.848939 5.367520 12.575624 5.437276 32 H 2.102944 2.154305 6.307219 9.482760 1.081130 33 H 3.245756 2.150437 6.132123 12.195003 3.153666 34 H 3.136764 4.873069 1.995278 8.164397 4.235085 35 H 5.116663 6.150715 3.325909 10.966088 6.165017 36 H 6.872505 8.934590 3.354215 7.738017 8.185305 37 H 6.866804 9.104013 4.086541 5.645287 8.080119 38 H 8.019805 10.268799 5.849386 3.494916 9.057354 39 H 6.481499 8.498525 4.892973 3.502666 7.295645 40 H 4.999779 7.061834 2.517786 5.661067 6.057840 41 H 4.178023 4.367645 4.992675 10.777822 4.484177 42 H 7.123066 6.118643 8.320393 14.970645 7.074951 43 H 6.728124 6.071744 7.453702 14.708390 6.978946 44 H 3.270904 3.998614 4.063834 10.921836 4.142443 45 H 2.510569 4.205017 2.734114 9.157719 3.752651 46 H 5.600036 6.861760 3.004953 9.668214 6.583646 47 H 6.637785 7.884467 3.487355 10.582465 7.714408 48 H 6.081843 6.880426 4.192764 11.353956 6.944489 11 12 13 14 15 11 C 0.000000 12 C 2.537102 0.000000 13 C 3.347274 1.560902 0.000000 14 C 4.789370 2.564190 1.573182 0.000000 15 C 5.858948 3.936652 2.566861 1.540614 0.000000 16 C 5.450385 2.972932 2.529651 1.507690 2.492851 17 C 7.220859 4.778691 4.830760 3.932081 4.708257 18 C 6.652711 4.362955 4.280180 3.685125 4.376882 19 C 10.284818 8.919035 8.930370 8.938668 9.294473 20 C 7.337535 5.325630 5.285012 4.945250 5.505828 21 C 8.346561 6.378767 6.538761 6.165814 6.802697 22 C 9.205925 7.449925 7.601233 7.362788 7.916994 23 C 9.175146 7.630370 7.629789 7.559561 7.963973 24 C 8.262775 6.772617 6.586347 6.604498 6.893129 25 C 7.300064 5.577832 5.331457 5.240887 5.582505 26 C 3.241058 2.519114 1.528205 2.548405 3.021092 27 C 3.595483 3.579879 2.542332 3.645707 3.699850 28 C 4.246429 4.715333 3.818013 4.796904 4.710264 29 C 4.585221 5.072369 4.360218 5.148670 5.158205 30 C 4.306427 4.386889 3.855359 4.438994 4.693971 31 C 3.643478 3.108952 2.564277 3.132880 3.653944 32 H 3.135950 4.463434 5.196659 6.621811 7.587626 33 H 1.080769 2.873335 3.536397 4.856428 5.871263 34 H 4.268403 2.627140 1.934517 2.542976 3.137531 35 H 4.934799 2.773248 2.174987 1.092669 2.162326 36 H 8.144372 5.735841 5.889618 4.969863 5.710501 37 H 8.618586 6.545740 6.838175 6.337052 7.084511 38 H 10.055549 8.316720 8.566737 8.297008 8.898153 39 H 8.484568 7.220523 6.920263 7.075919 7.230566 40 H 6.729532 5.082090 4.605591 4.609574 4.805453 41 H 3.862710 3.821755 2.738221 3.893447 3.849380 42 H 5.410341 6.117261 5.443422 6.201414 6.127872 43 H 4.977439 5.063132 4.699990 5.107096 5.406255 44 H 2.766650 1.091129 2.192066 2.835511 4.255813 45 H 3.325290 1.090246 2.185450 2.754719 4.194367 46 H 5.999403 4.215919 2.773698 2.168126 1.091680 47 H 6.828014 4.737524 3.522132 2.180270 1.093276 48 H 5.832547 4.259778 2.828260 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446398 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758817 6.635272 5.716770 0.000000 20 C 3.605478 2.543496 1.472415 4.244470 0.000000 21 C 4.739989 3.041686 2.509729 3.728041 1.405667 22 C 5.996024 4.422626 3.783613 2.459264 2.430313 23 C 6.343033 5.227367 4.284055 1.432732 2.811742 24 C 5.549457 4.957933 3.771887 2.460846 2.429818 25 C 4.162848 3.774347 2.491678 3.730491 1.405259 26 C 3.876210 6.263671 5.776284 10.311031 6.779809 27 C 4.903553 7.279299 6.601139 10.574748 7.415965 28 C 6.160156 8.572625 7.957314 11.920209 8.801653 29 C 6.600744 9.015209 8.588245 12.954902 9.583137 30 C 5.880929 8.223012 7.978070 12.750071 9.107336 31 C 4.529793 6.853296 6.614050 11.494414 7.765744 32 H 6.754216 7.927585 7.009396 8.735062 7.060665 33 H 5.728110 7.641383 7.205276 11.208754 8.040128 34 H 2.512993 4.260455 3.235783 7.105553 3.817634 35 H 2.123483 4.279263 4.344737 9.821036 5.712843 36 H 3.505887 1.079785 2.212417 6.628439 2.942830 37 H 4.851028 2.753403 2.735393 4.592862 2.164137 38 H 6.887000 5.087432 4.658453 2.677260 3.413849 39 H 6.187893 5.896857 4.641168 2.680515 3.412981 40 H 3.776502 4.041767 2.689429 4.604383 2.152912 41 H 4.935827 7.197927 6.344244 9.831012 6.973419 42 H 7.666967 10.083768 9.667137 13.976289 10.656424 43 H 6.514790 8.766258 8.664323 13.629489 9.868489 44 H 3.383652 5.123772 4.980974 9.829582 6.085388 45 H 2.562647 3.914042 3.504154 8.066871 4.427407 46 H 2.773463 4.833457 4.219202 8.604476 5.112963 47 H 2.706073 4.527668 4.430323 9.473045 5.615151 48 H 3.444871 5.739238 5.430044 10.269107 6.550526 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056525 9.095790 9.049582 7.933939 6.724033 27 C 8.749926 9.656565 9.412095 8.184998 7.101158 28 C 10.136332 11.045059 10.780464 9.535016 8.474066 29 C 10.879594 11.888227 11.752362 10.563539 9.421174 30 C 10.338512 11.446458 11.473129 10.378528 9.147825 31 C 8.974762 10.105387 10.189669 9.143809 7.881701 32 H 7.855959 8.274789 7.956550 7.160764 6.681186 33 H 9.078635 10.023363 10.049136 9.118315 8.074663 34 H 5.150962 6.029254 5.858535 4.725104 3.545965 35 H 6.823443 8.092377 8.418698 7.550273 6.173367 36 H 2.939044 4.264733 5.292381 5.299048 4.298814 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150587 1.084555 2.158757 3.410030 3.878070 39 H 3.876541 3.410335 2.157938 1.084567 2.150665 40 H 3.398993 3.877041 3.402012 2.146149 1.083502 41 H 8.325473 9.117188 8.739817 7.459930 6.478227 42 H 11.958557 12.956555 12.793321 11.585424 10.464632 43 H 11.051242 12.211766 12.323800 11.277224 10.013851 44 H 7.057091 8.207278 8.512238 7.725241 6.493855 45 H 5.382525 6.473502 6.758718 6.023410 4.835902 46 H 6.474205 7.459736 7.337198 6.171942 4.941970 47 H 6.820100 7.975186 8.127806 7.152624 5.839735 48 H 7.862404 8.963499 8.961277 7.839304 6.557019 26 27 28 29 30 26 C 0.000000 27 C 1.397987 0.000000 28 C 2.413094 1.389584 0.000000 29 C 2.832444 2.435900 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385146 2.727713 2.398749 1.387514 32 H 5.608536 5.552706 6.370235 7.159452 7.203410 33 H 3.046369 3.482209 3.864015 3.894178 3.497782 34 H 3.210470 3.628374 5.017538 5.901055 5.656545 35 H 2.760783 4.045451 5.002273 5.054810 4.096377 36 H 7.316612 8.353888 9.641769 10.052964 9.215735 37 H 8.362572 9.194741 10.564937 11.193123 10.528464 38 H 10.075342 10.680450 12.069455 12.882066 12.394448 39 H 8.152820 8.219702 9.519495 10.642634 10.599190 40 H 5.901720 6.164521 7.518517 8.516796 8.335219 41 H 2.150438 1.081449 2.148980 3.409431 3.876812 42 H 3.915764 3.409221 2.147428 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735113 3.975685 4.905544 4.957449 4.026895 45 H 3.466035 4.490316 5.710146 6.129019 5.425075 46 H 3.341351 3.693094 4.797934 5.510385 5.281688 47 H 4.030025 4.760409 5.691281 6.022916 5.463813 48 H 2.684624 3.214287 3.975765 4.304625 3.919467 31 32 33 34 35 31 C 0.000000 32 H 6.478369 0.000000 33 H 3.043900 4.167445 0.000000 34 H 4.450261 4.861960 4.851618 0.000000 35 H 2.821431 7.141200 4.800964 3.538616 0.000000 36 H 7.849384 8.732303 8.573176 5.297241 5.226279 37 H 9.144966 8.351054 9.286489 5.692253 6.842747 38 H 11.039553 9.045829 10.877619 7.055885 8.965060 39 H 9.438882 7.172373 9.364344 4.994312 8.083599 40 H 7.124841 6.295311 7.463755 2.746029 5.624415 41 H 3.373395 5.179420 4.030202 3.191449 4.534351 42 H 3.394537 7.931528 4.656365 6.953835 6.063530 43 H 2.135924 8.004490 4.045224 6.574025 4.562386 44 H 2.793727 5.177803 2.739596 3.623334 2.602757 45 H 4.102855 4.600611 3.820594 2.524060 3.065586 46 H 4.280471 7.318541 6.165945 2.697496 3.063262 47 H 4.465693 8.553285 6.812672 3.957088 2.528874 48 H 3.114182 7.831502 5.680814 3.791716 2.480242 36 37 38 39 40 36 H 0.000000 37 H 2.317137 0.000000 38 H 4.726814 2.461832 0.000000 39 H 6.313651 4.961178 4.304435 0.000000 40 H 4.768525 4.301877 4.961565 2.477192 0.000000 41 H 8.273624 8.881344 10.163102 7.390573 5.495522 42 H 11.117507 12.276667 13.954806 11.624531 9.541410 43 H 9.708793 11.156301 13.127257 11.552088 9.245124 44 H 6.014412 7.080895 9.019207 8.232753 6.046759 45 H 4.819565 5.503830 7.300430 6.585295 4.514229 46 H 5.847159 6.912972 8.486589 6.394261 4.059099 47 H 5.423659 7.010774 8.907461 7.566573 5.176783 48 H 6.739569 8.146675 9.955341 8.099995 5.714608 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535914 0.000000 44 H 4.464174 5.954517 4.501023 0.000000 45 H 4.570538 7.184637 6.069119 1.775149 0.000000 46 H 3.531457 6.473048 6.116025 4.770348 4.395223 47 H 4.927673 6.944873 6.045170 4.950741 4.850770 48 H 3.565333 5.207893 4.621226 4.449633 4.754613 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319810 0.0727029 0.0650476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2299991818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1713600346 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000002 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000073 -0.000000487 -0.000000362 2 9 -0.000000014 -0.000000253 -0.000000299 3 9 0.000000615 0.000000379 0.000000222 4 8 0.000000060 0.000000078 0.000000543 5 7 -0.000000733 0.000000253 0.000000259 6 7 -0.000000185 -0.000000061 0.000000232 7 7 -0.000000666 0.000000564 0.000000403 8 7 -0.000000090 -0.000000217 0.000000100 9 7 -0.000000272 0.000000496 0.000000257 10 6 -0.000000270 0.000000448 0.000000569 11 6 -0.000000408 0.000000132 -0.000000247 12 6 -0.000000383 -0.000000018 -0.000000137 13 6 0.000000406 0.000000173 -0.000000215 14 6 0.000000135 -0.000000272 -0.000000543 15 6 0.000000485 -0.000000196 -0.000000268 16 6 0.000000062 -0.000000313 -0.000000500 17 6 -0.000000242 -0.000000588 -0.000000048 18 6 -0.000000077 -0.000000189 -0.000000240 19 6 -0.000000117 0.000000215 0.000000399 20 6 -0.000000073 -0.000000132 -0.000000237 21 6 -0.000000371 -0.000000125 -0.000000065 22 6 -0.000000260 -0.000000092 0.000000191 23 6 -0.000000034 0.000000200 0.000000012 24 6 -0.000000016 0.000000285 0.000000093 25 6 0.000000112 0.000000102 0.000000187 26 6 0.000000195 0.000000174 -0.000000253 27 6 0.000000056 0.000000213 0.000000368 28 6 0.000000373 0.000000235 0.000000320 29 6 0.000000363 0.000000138 -0.000000035 30 6 0.000000140 -0.000000130 0.000000029 31 6 0.000000475 -0.000000448 -0.000000108 32 1 -0.000000556 0.000000550 0.000000530 33 1 -0.000000261 -0.000000039 0.000000326 34 1 0.000000259 0.000000226 -0.000000218 35 1 0.000000104 -0.000000429 -0.000000259 36 1 -0.000000110 -0.000000477 -0.000000592 37 1 -0.000000378 -0.000000269 -0.000000120 38 1 -0.000000391 -0.000000056 0.000000017 39 1 0.000000047 0.000000413 0.000000360 40 1 0.000000207 0.000000144 0.000000129 41 1 0.000000267 0.000000353 0.000000159 42 1 0.000000420 0.000000132 0.000000033 43 1 0.000000141 -0.000000176 -0.000000229 44 1 -0.000000260 -0.000000330 -0.000000132 45 1 -0.000000305 -0.000000038 -0.000000096 46 1 0.000000545 -0.000000007 -0.000000096 47 1 0.000000501 -0.000000394 -0.000000335 48 1 0.000000579 -0.000000165 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000733 RMS 0.000000303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000091 Search for a local minimum. Step number 71 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 DE= 8.64D-12 DEPred=-1.97D-12 R=-4.39D+00 Trust test=-4.39D+00 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00007 0.00204 0.00287 0.00343 0.00610 Eigenvalues --- 0.00690 0.00880 0.01047 0.01453 0.01596 Eigenvalues --- 0.01654 0.01773 0.01800 0.01975 0.02009 Eigenvalues --- 0.02050 0.02082 0.02105 0.02126 0.02139 Eigenvalues --- 0.02141 0.02157 0.02166 0.02185 0.02199 Eigenvalues --- 0.02209 0.02223 0.02247 0.02314 0.02348 Eigenvalues --- 0.02478 0.02810 0.03322 0.03691 0.04564 Eigenvalues --- 0.04661 0.04956 0.05113 0.05358 0.05524 Eigenvalues --- 0.05615 0.05731 0.06184 0.07046 0.07198 Eigenvalues --- 0.07618 0.08288 0.08683 0.09771 0.12525 Eigenvalues --- 0.13112 0.13565 0.14084 0.14952 0.15226 Eigenvalues --- 0.15587 0.15781 0.15941 0.15979 0.16007 Eigenvalues --- 0.16021 0.16075 0.16157 0.16533 0.17027 Eigenvalues --- 0.18319 0.19241 0.19832 0.20463 0.21527 Eigenvalues --- 0.22026 0.22086 0.22283 0.22645 0.23289 Eigenvalues --- 0.23736 0.23958 0.24122 0.24683 0.24913 Eigenvalues --- 0.25139 0.25148 0.25468 0.25752 0.26339 Eigenvalues --- 0.27229 0.27941 0.29078 0.29429 0.30300 Eigenvalues --- 0.31219 0.31972 0.32990 0.33925 0.34173 Eigenvalues --- 0.34403 0.34464 0.34829 0.35082 0.35369 Eigenvalues --- 0.35448 0.35477 0.35546 0.35627 0.35876 Eigenvalues --- 0.35989 0.36253 0.36591 0.37290 0.37720 Eigenvalues --- 0.38613 0.38944 0.39964 0.40855 0.41669 Eigenvalues --- 0.42648 0.43147 0.44596 0.44895 0.45141 Eigenvalues --- 0.45616 0.46312 0.46886 0.47239 0.47562 Eigenvalues --- 0.48360 0.48952 0.49228 0.50828 0.51086 Eigenvalues --- 0.52118 0.54692 0.55652 0.56480 0.59467 Eigenvalues --- 0.63125 0.65530 1.25198 Eigenvalue 1 is 6.68D-05 Eigenvector: D15 D16 D14 D18 D19 1 0.34188 0.32221 0.28221 0.27507 0.25540 D17 D12 D75 D76 D9 1 0.21540 0.20045 0.19177 0.17731 -0.15278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-7.01948638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00010307 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 3.31650 0.00000 0.00000 0.00001 0.00001 3.31652 R2 3.26913 0.00000 0.00000 0.00000 0.00000 3.26913 R3 2.58100 -0.00000 0.00000 -0.00000 -0.00000 2.58100 R4 2.54678 0.00000 0.00000 -0.00000 -0.00000 2.54678 R5 2.66329 0.00000 0.00000 0.00001 0.00001 2.66330 R6 1.84283 -0.00000 0.00000 0.00000 0.00000 1.84283 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55923 -0.00000 0.00000 -0.00000 -0.00000 2.55923 R9 2.73528 -0.00000 0.00000 0.00001 0.00001 2.73528 R10 2.50378 0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57882 0.00000 0.00000 0.00001 0.00001 2.57883 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.46453 0.00000 0.00000 -0.00000 -0.00000 2.46453 R14 2.61745 0.00000 0.00000 -0.00001 -0.00001 2.61744 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.04304 0.00000 0.00000 0.00001 0.00001 2.04304 R17 2.04236 -0.00000 0.00000 -0.00001 -0.00001 2.04235 R18 2.94968 -0.00000 0.00000 -0.00000 -0.00000 2.94968 R19 2.06194 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06027 -0.00000 0.00000 0.00000 0.00000 2.06027 R21 2.97288 0.00000 0.00000 0.00002 0.00002 2.97290 R22 2.88789 -0.00000 0.00000 0.00001 0.00001 2.88790 R23 2.91134 -0.00000 0.00000 0.00000 0.00000 2.91134 R24 2.84912 0.00000 0.00000 0.00001 0.00001 2.84913 R25 2.06485 -0.00000 0.00000 0.00001 0.00001 2.06485 R26 2.06298 -0.00000 0.00000 0.00000 0.00000 2.06298 R27 2.06599 0.00000 0.00000 0.00001 0.00001 2.06600 R28 2.06480 -0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78246 0.00000 0.00000 0.00001 0.00001 2.78247 R32 2.70747 -0.00000 0.00000 -0.00000 -0.00000 2.70747 R33 2.65633 0.00000 0.00000 0.00001 0.00001 2.65633 R34 2.65555 -0.00000 0.00000 0.00000 0.00000 2.65555 R35 2.62256 0.00000 0.00000 0.00000 0.00000 2.62256 R36 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R37 2.65600 0.00000 0.00000 -0.00001 -0.00001 2.65599 R38 2.04951 0.00000 0.00000 -0.00000 -0.00000 2.04951 R39 2.65394 -0.00000 0.00000 -0.00001 -0.00001 2.65393 R40 2.62461 -0.00000 0.00000 -0.00001 -0.00001 2.62461 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04753 R43 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R44 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R45 2.62593 -0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63539 -0.00000 0.00000 -0.00000 -0.00000 2.63539 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62202 -0.00000 0.00000 0.00000 0.00000 2.62202 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04842 A1 1.55631 0.00000 0.00000 -0.00000 -0.00000 1.55631 A2 1.86805 0.00000 0.00000 0.00002 0.00002 1.86807 A3 1.91205 0.00000 0.00000 -0.00000 -0.00000 1.91204 A4 2.10197 0.00000 0.00000 -0.00000 -0.00000 2.10197 A5 2.26482 -0.00000 0.00000 0.00001 0.00001 2.26483 A6 1.78299 -0.00000 0.00000 0.00001 0.00001 1.78300 A7 1.78651 0.00000 0.00000 0.00000 0.00000 1.78651 A8 1.96732 0.00000 0.00000 0.00000 0.00000 1.96732 A9 2.01421 -0.00000 0.00000 -0.00001 -0.00001 2.01420 A10 2.12105 0.00000 0.00000 0.00001 0.00001 2.12106 A11 2.14790 0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14231 -0.00000 0.00000 0.00000 0.00000 2.14232 A14 2.21193 0.00000 0.00000 -0.00001 -0.00001 2.21193 A15 1.95501 -0.00000 0.00000 0.00000 0.00000 1.95501 A16 1.90907 0.00000 0.00000 0.00001 0.00001 1.90908 A17 1.85699 0.00000 0.00000 -0.00002 -0.00002 1.85696 A18 1.92397 0.00000 0.00000 0.00001 0.00001 1.92399 A19 1.91582 0.00000 0.00000 -0.00000 -0.00000 1.91582 A20 1.90124 -0.00000 0.00000 -0.00000 -0.00000 1.90123 A21 1.91836 -0.00000 0.00000 -0.00001 -0.00001 1.91835 A22 1.92504 0.00000 0.00000 -0.00000 -0.00000 1.92504 A23 1.86778 0.00000 0.00000 0.00001 0.00001 1.86778 A24 1.91640 0.00000 0.00000 -0.00001 -0.00001 1.91639 A25 1.90705 -0.00000 0.00000 0.00001 0.00001 1.90706 A26 1.92862 -0.00000 0.00000 0.00001 0.00001 1.92864 A27 1.93803 -0.00000 0.00000 0.00002 0.00002 1.93805 A28 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A29 1.88476 -0.00000 0.00000 0.00001 0.00001 1.88477 A30 1.91501 -0.00000 0.00000 -0.00001 -0.00001 1.91500 A31 1.90622 0.00000 0.00000 -0.00001 -0.00001 1.90621 A32 1.89262 -0.00000 0.00000 -0.00001 -0.00001 1.89261 A33 1.91514 -0.00000 0.00000 0.00001 0.00001 1.91515 A34 1.93021 0.00000 0.00000 -0.00001 -0.00001 1.93020 A35 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A36 1.90211 0.00000 0.00000 -0.00000 -0.00000 1.90211 A37 1.89434 0.00000 0.00000 0.00000 0.00000 1.89435 A38 1.89425 0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98098 -0.00000 0.00000 -0.00000 -0.00000 1.98098 A40 2.13902 0.00000 0.00000 -0.00000 -0.00000 2.13902 A41 2.16314 0.00000 0.00000 0.00001 0.00001 2.16315 A42 1.93167 -0.00000 0.00000 -0.00000 -0.00000 1.93167 A43 2.11000 0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24122 0.00000 0.00000 0.00000 0.00000 2.24122 A45 1.98841 0.00000 0.00000 0.00000 0.00000 1.98841 A46 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A47 2.21080 0.00000 0.00000 -0.00000 -0.00000 2.21080 A48 2.11830 0.00000 0.00000 0.00001 0.00001 2.11831 A49 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A50 2.07144 -0.00000 0.00000 -0.00000 -0.00000 2.07144 A51 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A52 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A53 2.07621 -0.00000 0.00000 -0.00000 -0.00000 2.07621 A54 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A55 2.10117 0.00000 0.00000 0.00000 0.00000 2.10118 A56 2.08843 0.00000 0.00000 -0.00000 -0.00000 2.08843 A57 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A58 2.09972 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07922 -0.00000 0.00000 0.00000 0.00000 2.07922 A79 2.12564 0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A81 2.08230 0.00000 0.00000 0.00000 0.00000 2.08230 A82 2.05062 -0.00000 0.00000 -0.00001 -0.00001 2.05061 A83 2.15023 0.00000 0.00000 0.00000 0.00000 2.15023 A84 3.13963 0.00000 0.00000 -0.00003 -0.00003 3.13960 A85 3.14451 -0.00000 0.00000 0.00001 0.00001 3.14452 D1 -0.00038 -0.00000 0.00000 0.00001 0.00001 -0.00038 D2 3.13233 -0.00000 0.00000 -0.00001 -0.00001 3.13233 D3 0.00741 0.00000 0.00000 0.00001 0.00001 0.00742 D4 -3.11018 -0.00000 0.00000 0.00000 0.00000 -3.11018 D5 1.16545 -0.00000 0.00000 -0.00001 -0.00001 1.16544 D6 -0.95003 -0.00000 0.00000 0.00001 0.00001 -0.95002 D7 -3.04871 -0.00000 0.00000 -0.00000 -0.00000 -3.04872 D8 0.01089 0.00000 0.00000 0.00005 0.00005 0.01094 D9 3.06182 0.00000 0.00000 0.00007 0.00007 3.06189 D10 -0.01325 -0.00000 0.00000 -0.00007 -0.00007 -0.01332 D11 3.12866 -0.00000 0.00000 -0.00001 -0.00001 3.12865 D12 -3.05311 -0.00000 0.00000 -0.00009 -0.00009 -3.05320 D13 0.08880 0.00000 0.00000 -0.00003 -0.00003 0.08877 D14 -1.58485 0.00000 0.00000 -0.00012 -0.00012 -1.58497 D15 2.55980 0.00000 0.00000 -0.00015 -0.00015 2.55965 D16 0.50869 0.00000 0.00000 -0.00014 -0.00014 0.50855 D17 1.44552 -0.00000 0.00000 -0.00010 -0.00010 1.44543 D18 -0.69302 0.00000 0.00000 -0.00012 -0.00012 -0.69314 D19 -2.74412 -0.00000 0.00000 -0.00012 -0.00012 -2.74424 D20 -0.00549 -0.00000 0.00000 -0.00001 -0.00001 -0.00550 D21 3.12874 -0.00000 0.00000 -0.00002 -0.00002 3.12872 D22 -0.00208 -0.00000 0.00000 -0.00003 -0.00003 -0.00211 D23 -3.13618 -0.00000 0.00000 -0.00002 -0.00002 -3.13620 D24 0.00908 0.00000 0.00000 0.00006 0.00006 0.00914 D25 -3.13284 0.00000 0.00000 -0.00001 -0.00001 -3.13285 D26 -0.00680 0.00000 0.00000 -0.00002 -0.00002 -0.00682 D27 -3.13937 -0.00000 0.00000 -0.00001 -0.00001 -3.13938 D28 0.01285 0.00000 0.00000 0.00003 0.00003 0.01289 D29 -3.13896 0.00000 0.00000 0.00001 0.00001 -3.13895 D30 0.90719 -0.00000 0.00000 -0.00004 -0.00004 0.90714 D31 3.02784 0.00000 0.00000 -0.00006 -0.00006 3.02778 D32 -1.13748 -0.00000 0.00000 -0.00005 -0.00005 -1.13753 D33 3.03723 -0.00000 0.00000 -0.00001 -0.00001 3.03721 D34 -1.12530 0.00000 0.00000 -0.00004 -0.00004 -1.12534 D35 0.99256 -0.00000 0.00000 -0.00002 -0.00002 0.99254 D36 -1.15163 0.00000 0.00000 -0.00001 -0.00001 -1.15164 D37 0.96903 0.00000 0.00000 -0.00003 -0.00003 0.96900 D38 3.08689 0.00000 0.00000 -0.00002 -0.00002 3.08687 D39 -1.01873 -0.00000 0.00000 -0.00004 -0.00004 -1.01878 D40 1.10891 -0.00000 0.00000 -0.00005 -0.00005 1.10886 D41 -3.10820 -0.00000 0.00000 -0.00005 -0.00005 -3.10825 D42 -3.13538 0.00000 0.00000 -0.00002 -0.00002 -3.13540 D43 -1.00774 0.00000 0.00000 -0.00002 -0.00002 -1.00776 D44 1.05834 0.00000 0.00000 -0.00002 -0.00002 1.05831 D45 1.04294 0.00000 0.00000 -0.00003 -0.00003 1.04291 D46 -3.11260 0.00000 0.00000 -0.00003 -0.00003 -3.11264 D47 -1.04652 0.00000 0.00000 -0.00004 -0.00004 -1.04656 D48 -0.03472 0.00000 0.00000 0.00002 0.00002 -0.03470 D49 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D50 2.04164 -0.00000 0.00000 0.00001 0.00001 2.04165 D51 -1.06393 -0.00000 0.00000 -0.00001 -0.00001 -1.06394 D52 -2.13111 -0.00000 0.00000 0.00001 0.00001 -2.13109 D53 1.04651 -0.00000 0.00000 -0.00001 -0.00001 1.04650 D54 0.99663 0.00000 0.00000 -0.00003 -0.00003 0.99660 D55 3.09555 0.00000 0.00000 -0.00003 -0.00003 3.09552 D56 -1.09073 0.00000 0.00000 -0.00004 -0.00004 -1.09077 D57 -1.13757 -0.00000 0.00000 -0.00004 -0.00004 -1.13761 D58 0.96135 -0.00000 0.00000 -0.00004 -0.00004 0.96131 D59 3.05825 -0.00000 0.00000 -0.00005 -0.00005 3.05820 D60 3.07325 0.00000 0.00000 -0.00001 -0.00001 3.07324 D61 -1.11102 0.00000 0.00000 -0.00001 -0.00001 -1.11103 D62 0.98588 0.00000 0.00000 -0.00002 -0.00002 0.98586 D63 2.35593 -0.00000 0.00000 0.00005 0.00005 2.35598 D64 -0.79547 0.00000 0.00000 0.00004 0.00004 -0.79544 D65 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0.00000 0.00000 0.00001 0.00001 0.00878 D84 -3.13924 0.00000 0.00000 0.00001 0.00001 -3.13923 D85 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D86 3.13809 -0.00000 0.00000 -0.00001 -0.00001 3.13809 D87 -3.11446 0.00000 0.00000 0.00001 0.00001 -3.11444 D88 0.01724 0.00000 0.00000 0.00000 0.00000 0.01725 D89 3.14122 0.00000 0.00000 0.00001 0.00001 3.14123 D90 0.00244 0.00000 0.00000 0.00000 0.00000 0.00244 D91 0.00945 0.00000 0.00000 0.00001 0.00001 0.00946 D92 -3.12933 0.00000 0.00000 0.00001 0.00001 -3.12932 D93 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D94 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D95 -0.00555 -0.00000 0.00000 0.00000 0.00000 -0.00555 D96 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D97 -0.00014 -0.00000 0.00000 -0.00001 -0.00001 -0.00014 D98 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D99 3.13953 -0.00000 0.00000 -0.00001 -0.00001 3.13952 D100 0.00440 -0.00000 0.00000 -0.00000 -0.00000 0.00439 D101 -3.10853 0.00000 0.00000 -0.00001 -0.00001 -3.10854 D102 0.02069 0.00000 0.00000 -0.00000 -0.00000 0.02069 D103 -0.00112 0.00000 0.00000 0.00001 0.00001 -0.00111 D104 3.12810 0.00000 0.00000 0.00002 0.00002 3.12812 D105 -0.02575 0.00000 0.00000 -0.00001 -0.00001 -0.02576 D106 3.10602 -0.00000 0.00000 0.00001 0.00001 3.10603 D107 -3.13252 0.00000 0.00000 -0.00003 -0.00003 -3.13254 D108 -0.00074 -0.00000 0.00000 -0.00001 -0.00001 -0.00076 D109 -3.14114 -0.00000 0.00000 0.00001 0.00001 -3.14114 D110 0.00229 -0.00000 0.00000 -0.00000 -0.00000 0.00229 D111 0.01289 0.00000 0.00000 0.00000 0.00000 0.01290 D112 -3.12686 -0.00000 0.00000 -0.00001 -0.00001 -3.12687 D113 -3.14126 -0.00000 0.00000 -0.00001 -0.00001 -3.14128 D114 -0.00162 -0.00000 0.00000 -0.00001 -0.00001 -0.00163 D115 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D116 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D117 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00036 D118 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.13997 0.00000 0.00000 -0.00000 -0.00000 -3.13997 D120 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D121 3.13344 -0.00000 0.00000 0.00002 0.00002 3.13346 D122 0.00150 0.00000 0.00000 0.00001 0.00001 0.00151 D123 -0.00814 -0.00000 0.00000 0.00002 0.00002 -0.00813 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000785 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-1.937599D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012868 7.924278 6.660121 2 9 0 -2.047367 10.794596 2.836661 3 9 0 2.376559 9.523748 -0.064629 4 8 0 1.081013 8.395031 4.428883 5 7 0 1.118277 11.148943 5.103309 6 7 0 2.119037 10.854340 5.977205 7 7 0 2.779871 12.463057 4.512797 8 7 0 -0.512594 7.355228 6.483297 9 7 0 3.789059 4.320075 12.032069 10 6 0 3.084631 11.670577 5.581153 11 6 0 1.538884 12.100949 4.236786 12 6 0 -0.117610 10.395745 5.122917 13 6 0 -0.068530 9.165855 4.163034 14 6 0 -1.364912 8.293881 4.347384 15 6 0 -1.341988 7.065327 3.418069 16 6 0 -1.496094 7.845178 5.780772 17 6 0 -2.218992 7.247834 8.040304 18 6 0 -0.892237 7.016355 7.771516 19 6 0 2.999982 4.781429 11.312308 20 6 0 0.106411 6.451587 8.694423 21 6 0 -0.134308 6.378124 10.077379 22 6 0 0.807596 5.830488 10.936969 23 6 0 2.025115 5.347022 10.427740 24 6 0 2.280118 5.425260 9.048902 25 6 0 1.329639 5.971691 8.196262 26 6 0 0.045835 9.656493 2.720253 27 6 0 1.172524 9.349252 1.951788 28 6 0 1.280201 9.835445 0.654496 29 6 0 0.300916 10.631954 0.073333 30 6 0 -0.828007 10.946900 0.829125 31 6 0 -0.932509 10.457549 2.123271 32 1 0 4.041113 11.700849 6.084217 33 1 0 0.914792 12.485427 3.442596 34 1 0 0.968376 8.011572 5.318410 35 1 0 -2.228228 8.916180 4.099667 36 1 0 -2.765647 7.040784 8.948177 37 1 0 -1.057891 6.769657 10.490739 38 1 0 0.614320 5.781044 12.003017 39 1 0 3.220615 5.055663 8.655014 40 1 0 1.525086 6.026152 7.131924 41 1 0 1.961809 8.743115 2.375057 42 1 0 0.427004 10.992395 -0.940804 43 1 0 -1.626473 11.563827 0.433077 44 1 0 -0.946169 11.052378 4.852944 45 1 0 -0.255115 10.056687 6.149936 46 1 0 -0.445046 6.473774 3.611268 47 1 0 -2.223161 6.440169 3.585321 48 1 0 -1.332400 7.379146 2.371502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877475 0.000000 3 F 8.765072 5.440924 0.000000 4 O 4.686139 4.252040 4.810830 0.000000 5 N 5.467036 3.909547 5.561664 2.835537 0.000000 6 N 5.948789 5.217807 6.191974 3.085935 1.360884 7 N 7.665986 5.375446 5.454816 4.409308 2.199204 8 N 2.570303 5.242398 7.478303 2.800248 4.353892 9 N 9.386923 12.670391 13.243997 9.041417 10.088321 10 C 7.237294 5.885319 6.081537 4.008916 2.089733 11 C 6.635931 4.065478 5.083879 3.739034 1.354285 12 C 4.105322 3.018279 5.821673 2.433359 1.447449 13 C 4.055377 2.885803 4.896905 1.409359 2.495048 14 C 2.863759 3.000268 5.914138 2.449372 3.858631 15 C 3.747071 3.839667 5.656908 2.942922 5.056566 16 C 1.755026 4.203660 7.209975 2.961658 4.267171 17 C 1.729949 6.299753 9.591080 5.024784 5.914554 18 C 2.560586 6.321568 8.853090 4.119182 5.314111 19 C 8.226464 11.552943 12.341512 8.007628 9.090528 20 C 4.004635 7.603543 9.555769 4.787657 5.998760 21 C 4.728039 8.694425 10.911450 6.119676 7.005074 22 C 6.105026 9.920090 11.710550 7.000488 7.900258 23 C 6.798417 10.192431 11.298600 6.794702 7.926803 24 C 6.321952 9.281639 9.993165 5.621563 7.048270 25 C 5.002969 7.961778 9.052926 4.486372 6.034482 26 C 5.280038 2.385440 3.633931 2.362688 3.009401 27 C 6.458828 3.638642 2.355012 2.656108 3.629589 28 C 7.625650 4.093228 1.347700 4.044807 4.641490 29 C 7.854836 3.629995 2.356999 4.958143 5.122110 30 C 6.921732 2.353770 3.618480 4.807769 4.700796 31 C 5.597174 1.365808 4.075392 3.691083 3.682985 32 H 8.022020 6.959706 6.731925 4.736112 3.132052 33 H 6.825178 3.464167 4.817565 4.210906 2.141393 34 H 4.202156 4.795728 5.766001 0.975186 3.148306 35 H 2.855776 2.270758 6.238153 3.366163 4.146278 36 H 2.465133 7.208166 10.669491 6.087265 6.837020 37 H 4.452945 8.704258 11.436619 6.630449 7.275868 38 H 6.804152 10.781575 12.757013 8.026097 8.756385 39 H 7.145968 9.723179 9.834042 5.795641 7.359517 40 H 4.941509 7.345051 8.046649 3.621494 5.524831 41 H 6.616622 4.527156 2.594893 2.261673 3.734021 42 H 8.889326 4.520052 2.593332 6.000631 6.085530 43 H 7.344691 2.558531 4.520387 5.773926 5.432941 44 H 4.161988 2.311815 6.128601 3.369093 2.081813 45 H 3.523160 3.838551 6.769826 2.740139 2.043198 46 H 4.241836 4.673002 5.547613 2.586229 5.150472 47 H 3.504370 4.421813 6.632346 3.930731 5.970096 48 H 4.638253 3.520348 4.928532 3.330075 5.261174 6 7 8 9 10 6 N 0.000000 7 N 2.273580 0.000000 8 N 4.407425 6.388515 0.000000 9 N 9.063496 11.129513 7.648872 0.000000 10 C 1.324942 1.364657 5.690002 9.805121 0.000000 11 C 2.218033 1.321875 5.637131 11.241517 2.093292 12 C 2.437767 3.611291 3.354310 9.995610 3.476999 13 C 3.305699 4.371186 2.976438 10.014204 4.269323 14 C 4.620625 5.881209 2.483876 10.070200 5.720375 15 C 5.734500 6.879218 3.188661 10.395434 6.744050 16 C 4.707739 6.420003 1.304172 8.912794 5.971311 17 C 6.006809 8.039309 2.312488 7.784769 7.330517 18 C 5.197832 7.332816 1.385089 6.880172 6.501919 19 C 8.131398 10.261053 6.502459 1.163420 8.961789 20 C 5.551412 7.795586 2.467552 5.407876 6.767577 21 C 6.474991 8.745481 3.743696 4.842436 7.654259 22 C 7.180406 9.441972 4.889062 3.517060 8.244774 23 C 7.081429 9.284081 5.102106 2.596149 8.037370 24 C 6.239886 8.387883 4.255155 3.521026 7.188637 25 C 5.421035 7.603218 2.870931 4.846648 6.511228 26 C 4.042368 4.308708 4.446140 11.366573 4.634173 27 C 4.400586 4.340289 5.229755 11.565074 4.713490 28 C 5.483888 4.903044 6.583351 12.890417 5.558383 29 C 6.181482 5.404349 7.244748 13.964895 6.258105 30 C 5.932652 5.374472 6.705912 13.810795 6.197919 31 C 4.931753 4.849089 5.367546 12.575614 5.437444 32 H 2.102951 2.154310 6.307134 9.482420 1.081133 33 H 3.245751 2.150431 6.132066 12.194811 3.153666 34 H 3.136775 4.873012 1.995250 8.164350 4.235077 35 H 5.116672 6.150778 3.325908 10.966081 6.165060 36 H 6.872410 8.934563 3.354214 7.738011 8.185204 37 H 6.866549 9.103791 4.086543 5.645270 8.079822 38 H 8.019533 10.268511 5.849384 3.494887 9.057006 39 H 6.481419 8.498336 4.892975 3.502673 7.295492 40 H 4.999755 7.061732 2.517797 5.661068 6.057772 41 H 4.178212 4.367737 4.992648 10.777755 4.484396 42 H 7.123264 6.118872 8.320403 14.970595 7.075227 43 H 6.728267 6.071952 7.453737 14.708384 6.979153 44 H 3.270882 3.998636 4.063860 10.921818 4.142439 45 H 2.510515 4.204995 2.734101 9.157704 3.752607 46 H 5.600137 6.861804 3.005008 9.668296 6.583754 47 H 6.637823 7.884524 3.487354 10.582492 7.714477 48 H 6.081980 6.880557 4.192793 11.354022 6.944667 11 12 13 14 15 11 C 0.000000 12 C 2.537108 0.000000 13 C 3.347237 1.560902 0.000000 14 C 4.789367 2.564186 1.573191 0.000000 15 C 5.858943 3.936660 2.566883 1.540616 0.000000 16 C 5.450373 2.972942 2.529664 1.507695 2.492847 17 C 7.220880 4.778734 4.830788 3.932089 4.708238 18 C 6.652651 4.362958 4.280185 3.685129 4.376891 19 C 10.284609 8.918996 8.930345 8.938668 9.294509 20 C 7.337424 5.325620 5.285011 4.945259 5.505856 21 C 8.346426 6.378735 6.538750 6.165822 6.802732 22 C 9.205755 7.449885 7.601215 7.362794 7.917032 23 C 9.174958 7.630336 7.629769 7.559563 7.964010 24 C 8.262608 6.772605 6.586342 6.604506 6.893167 25 C 7.299934 5.577835 5.331462 5.240900 5.582541 26 C 3.241054 2.519127 1.528209 2.548426 3.021116 27 C 3.595451 3.579896 2.542334 3.645720 3.699874 28 C 4.246437 4.715357 3.818019 4.796922 4.710283 29 C 4.585286 5.072401 4.360228 5.148697 5.158218 30 C 4.306524 4.386921 3.855370 4.439023 4.693977 31 C 3.643556 3.108980 2.564287 3.132908 3.653949 32 H 3.135957 4.463448 5.196759 6.621867 7.587766 33 H 1.080765 2.873343 3.536314 4.856414 5.871213 34 H 4.268301 2.627140 1.934538 2.542995 3.137588 35 H 4.934844 2.773240 2.175005 1.092673 2.162326 36 H 8.144412 5.735894 5.889648 4.969869 5.710473 37 H 8.618459 6.545698 6.838161 6.337060 7.084546 38 H 10.055364 8.316668 8.566712 8.297013 8.898194 39 H 8.484398 7.220522 6.920263 7.075930 7.230608 40 H 6.729426 5.082116 4.605611 4.609593 4.805489 41 H 3.862635 3.821767 2.738220 3.893451 3.849406 42 H 5.410417 6.117296 5.443434 6.201442 6.127885 43 H 4.977569 5.063169 4.700004 5.107129 5.406257 44 H 2.766702 1.091129 2.192075 2.835532 4.255833 45 H 3.325295 1.090247 2.185447 2.754693 4.194357 46 H 5.999362 4.215941 2.773718 2.168135 1.091680 47 H 6.828017 4.737523 3.522151 2.180270 1.093280 48 H 5.832579 4.259797 2.828300 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446403 0.000000 18 C 2.239342 1.373356 0.000000 19 C 7.758811 6.635273 5.716771 0.000000 20 C 3.605479 2.543497 1.472419 4.244467 0.000000 21 C 4.739994 3.041706 2.509741 3.728037 1.405671 22 C 5.996026 4.422643 3.783624 2.459260 2.430317 23 C 6.343028 5.227368 4.284057 1.432732 2.811739 24 C 5.549455 4.957926 3.771888 2.460839 2.429816 25 C 4.162849 3.774340 2.491680 3.730484 1.405259 26 C 3.876233 6.263707 5.776294 10.310996 6.779808 27 C 4.903558 7.279311 6.601128 10.574684 7.415942 28 C 6.160169 8.572645 7.957307 11.920138 8.801631 29 C 6.600774 9.015256 8.588259 12.954850 9.583136 30 C 5.880971 8.223079 7.978101 12.750045 9.107353 31 C 4.529837 6.853363 6.614084 11.494399 7.765766 32 H 6.754179 7.927454 7.009237 8.734716 7.060439 33 H 5.728119 7.641460 7.205252 11.208567 8.040049 34 H 2.512981 4.260436 3.235748 7.105495 3.817591 35 H 2.123483 4.279263 4.344730 9.821025 5.712840 36 H 3.505890 1.079784 2.212417 6.628444 2.942831 37 H 4.851037 2.753441 2.735411 4.592859 2.164144 38 H 6.887004 5.087457 4.658466 2.677254 3.413853 39 H 6.187891 5.896847 4.641167 2.680503 3.412979 40 H 3.776506 4.041755 2.689430 4.604374 2.152914 41 H 4.935816 7.197916 6.344214 9.830931 6.973377 42 H 7.666998 10.083816 9.667151 13.976232 10.656422 43 H 6.514844 8.766344 8.664369 13.629478 9.868522 44 H 3.383698 5.123856 4.981009 9.829562 6.085406 45 H 2.562632 3.914072 3.504150 8.066851 4.427399 46 H 2.773481 4.833468 4.219246 8.604549 5.113028 47 H 2.706046 4.527606 4.430302 9.473065 5.615154 48 H 3.444866 5.739217 5.430056 10.269161 6.550563 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418477 1.405491 0.000000 24 C 2.791983 2.428442 1.404402 0.000000 25 C 2.418043 2.793554 2.419379 1.388881 0.000000 26 C 8.056517 9.095769 9.049555 7.933924 6.724031 27 C 8.749895 9.656519 9.412041 8.184956 7.101131 28 C 10.136303 11.045012 10.780405 9.534968 8.474035 29 C 10.879588 11.888204 11.752323 10.563509 9.421162 30 C 10.338527 11.446457 11.473114 10.378520 9.147833 31 C 8.974780 10.105391 10.189663 9.143810 7.881716 32 H 7.855628 8.274417 7.956228 7.160549 6.681024 33 H 9.078553 10.023240 10.048974 9.118154 8.074540 34 H 5.150908 6.029194 5.858479 4.725066 3.545935 35 H 6.823436 8.092369 8.418689 7.550274 6.173372 36 H 2.939074 4.264760 5.292384 5.299038 4.298802 37 H 1.084974 2.135697 3.395995 3.876674 3.406123 38 H 2.150588 1.084554 2.158752 3.410023 3.878068 39 H 3.876537 3.410327 2.157932 1.084566 2.150662 40 H 3.398997 3.877041 3.402007 2.146147 1.083504 41 H 8.325423 9.117124 8.739746 7.459871 6.478183 42 H 11.958551 12.956529 12.793279 11.585389 10.464617 43 H 11.051274 12.211782 12.323800 11.277229 10.013872 44 H 7.057088 8.207265 8.512224 7.725247 6.493879 45 H 5.382493 6.473469 6.758698 6.023415 4.835917 46 H 6.474280 7.459814 7.337272 6.172014 4.942040 47 H 6.820116 7.975207 8.127824 7.152641 5.839746 48 H 7.862443 8.963546 8.961328 7.839364 6.557073 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413096 1.389584 0.000000 29 C 2.832450 2.435901 1.389667 0.000000 30 C 2.450534 2.795528 2.389637 1.394590 0.000000 31 C 1.398298 2.385140 2.727709 2.398750 1.387515 32 H 5.608733 5.552997 6.370576 7.159772 7.203662 33 H 3.046266 3.482029 3.863862 3.894116 3.497805 34 H 3.210493 3.628390 5.017554 5.901079 5.656573 35 H 2.760835 4.045498 5.002332 5.054880 4.096448 36 H 7.316652 8.353902 9.641792 10.053017 9.215812 37 H 8.362565 9.194713 10.564914 11.193125 10.528485 38 H 10.075316 10.680398 12.069403 12.882038 12.394443 39 H 8.152806 8.219661 9.519444 10.642598 10.599177 40 H 5.901729 6.164504 7.518495 8.516790 8.335231 41 H 2.150436 1.081448 2.148978 3.409430 3.876809 42 H 3.915771 3.409224 2.147431 1.083647 2.170201 43 H 3.415511 3.878816 3.388965 2.170861 1.083975 44 H 2.735130 3.975702 4.905569 4.957485 4.026935 45 H 3.466043 4.490331 5.710167 6.129046 5.425100 46 H 3.341343 3.693073 4.797897 5.510345 5.281651 47 H 4.030065 4.760449 5.691325 6.022963 5.463853 48 H 2.684673 3.214363 3.975827 4.304656 3.919465 31 32 33 34 35 31 C 0.000000 32 H 6.478565 0.000000 33 H 3.043917 4.167446 0.000000 34 H 4.450290 4.861989 4.851487 0.000000 35 H 2.821497 7.141250 4.801025 3.538633 0.000000 36 H 7.849459 8.732150 8.573283 5.297222 5.226278 37 H 9.144987 8.350684 9.286432 5.692196 6.842737 38 H 11.039554 9.045396 10.877493 7.055819 8.965049 39 H 9.438881 7.172218 9.364161 4.994287 8.083605 40 H 7.124862 6.295258 7.463634 2.746025 5.624430 41 H 3.373390 5.179726 4.029986 3.191456 4.534385 42 H 3.394539 7.931873 4.656316 6.953859 6.063602 43 H 2.135930 8.004729 4.045316 6.574058 4.562458 44 H 2.793765 5.177792 2.739687 3.623346 2.602776 45 H 4.102875 4.600561 3.820622 2.524056 3.065540 46 H 4.280446 7.318703 6.165840 2.697576 3.063269 47 H 4.465726 8.553383 6.812654 3.957122 2.528875 48 H 3.114176 7.831731 5.680776 3.791807 2.480229 36 37 38 39 40 36 H 0.000000 37 H 2.317205 0.000000 38 H 4.726856 2.461835 0.000000 39 H 6.313634 4.961177 4.304424 0.000000 40 H 4.768505 4.301884 4.961564 2.477190 0.000000 41 H 8.273613 8.881296 10.163031 7.390518 5.495489 42 H 11.117562 12.276669 13.954776 11.624490 9.541399 43 H 9.708891 11.156340 13.127271 11.552087 9.245146 44 H 6.014509 7.080884 9.019181 8.232765 6.046801 45 H 4.819605 5.503779 7.300383 6.585314 4.514270 46 H 5.847160 6.913049 8.486670 6.394332 4.059163 47 H 5.423583 7.010793 8.907488 7.566593 5.176790 48 H 6.739535 8.146707 9.955387 8.100064 5.714669 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960189 2.535913 0.000000 44 H 4.464186 5.954554 4.501069 0.000000 45 H 4.570551 7.184667 6.069150 1.775146 0.000000 46 H 3.531442 6.473003 6.115989 4.770377 4.395245 47 H 4.927705 6.944922 6.045209 4.950762 4.850738 48 H 3.565423 5.207921 4.621204 4.449647 4.754612 46 47 48 46 H 0.000000 47 H 1.778622 0.000000 48 H 1.773166 1.774398 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319759 0.0727036 0.0650479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2246742503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1660355403 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000099 -0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000001 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001845 -0.000000548 -0.000001902 2 9 0.000001003 -0.000000421 0.000001357 3 9 0.000001154 0.000000574 0.000000403 4 8 -0.000000174 0.000000690 -0.000003442 5 7 0.000002298 -0.000004054 -0.000002720 6 7 -0.000002306 0.000001273 0.000004894 7 7 0.000003162 -0.000005719 -0.000001296 8 7 0.000001919 0.000002030 -0.000000032 9 7 0.000003182 -0.000000922 0.000001849 10 6 -0.000002011 0.000003365 -0.000003105 11 6 -0.000001952 0.000007639 0.000006119 12 6 0.000002442 -0.000000853 -0.000000424 13 6 -0.000000912 -0.000003765 0.000004466 14 6 0.000000099 0.000000059 0.000000430 15 6 -0.000001119 0.000000002 -0.000000916 16 6 -0.000003260 0.000000830 -0.000001714 17 6 0.000000200 0.000001355 -0.000001328 18 6 0.000000764 -0.000005100 0.000004353 19 6 -0.000003920 0.000001475 0.000000377 20 6 -0.000000583 0.000000611 0.000001070 21 6 -0.000002186 0.000001335 -0.000002827 22 6 -0.000002483 0.000001390 0.000000751 23 6 0.000002999 -0.000001766 0.000001413 24 6 0.000001682 -0.000000069 -0.000001660 25 6 -0.000001789 0.000001021 -0.000002231 26 6 -0.000000998 -0.000002165 0.000000968 27 6 0.000001707 0.000000034 0.000000054 28 6 0.000000003 -0.000000523 0.000000033 29 6 0.000000354 0.000000690 0.000000032 30 6 -0.000000180 0.000000157 -0.000000059 31 6 -0.000001773 0.000000268 0.000000426 32 1 -0.000002815 -0.000000220 -0.000000389 33 1 -0.000001935 0.000000832 -0.000001438 34 1 -0.000002239 0.000002156 -0.000002159 35 1 0.000002706 -0.000000577 -0.000000758 36 1 0.000000000 -0.000000592 0.000000538 37 1 0.000000458 -0.000000995 -0.000001301 38 1 -0.000000872 -0.000000170 0.000000370 39 1 0.000000609 0.000000325 -0.000000173 40 1 -0.000000164 0.000000091 0.000000721 41 1 0.000000736 0.000000238 0.000000514 42 1 0.000000498 -0.000000323 0.000000749 43 1 0.000000993 -0.000001260 0.000000831 44 1 -0.000000518 0.000000236 -0.000001662 45 1 -0.000000992 -0.000000074 -0.000000480 46 1 0.000000572 0.000000952 0.000000302 47 1 0.000002605 0.000000928 -0.000000851 48 1 0.000001190 -0.000000437 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007639 RMS 0.000001922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005926 RMS 0.000001373 Search for a local minimum. Step number 72 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 DE= 1.46D-09 DEPred=-1.94D-11 R=-7.51D+01 Trust test=-7.51D+01 RLast= 4.48D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00004 0.00209 0.00264 0.00300 0.00413 Eigenvalues --- 0.00658 0.00858 0.00980 0.01492 0.01530 Eigenvalues --- 0.01658 0.01794 0.01900 0.02000 0.02015 Eigenvalues --- 0.02076 0.02086 0.02110 0.02128 0.02138 Eigenvalues --- 0.02150 0.02162 0.02184 0.02186 0.02202 Eigenvalues --- 0.02209 0.02227 0.02264 0.02323 0.02343 Eigenvalues --- 0.02477 0.03312 0.03439 0.04574 0.04619 Eigenvalues --- 0.04877 0.04955 0.05209 0.05510 0.05517 Eigenvalues --- 0.05595 0.05706 0.06176 0.07024 0.07289 Eigenvalues --- 0.07539 0.08338 0.08553 0.09751 0.12678 Eigenvalues --- 0.13484 0.13620 0.14495 0.15030 0.15112 Eigenvalues --- 0.15748 0.15799 0.15948 0.15980 0.16015 Eigenvalues --- 0.16047 0.16092 0.16220 0.16675 0.17603 Eigenvalues --- 0.18640 0.19377 0.19901 0.21037 0.21076 Eigenvalues --- 0.22058 0.22266 0.22390 0.22674 0.23112 Eigenvalues --- 0.23622 0.23894 0.24059 0.24609 0.24830 Eigenvalues --- 0.25145 0.25152 0.25447 0.25604 0.26392 Eigenvalues --- 0.27721 0.28201 0.28723 0.29565 0.29979 Eigenvalues --- 0.31403 0.32862 0.33267 0.34130 0.34280 Eigenvalues --- 0.34418 0.34590 0.34753 0.35056 0.35343 Eigenvalues --- 0.35442 0.35515 0.35607 0.35666 0.35801 Eigenvalues --- 0.36136 0.36379 0.36676 0.37368 0.38029 Eigenvalues --- 0.38217 0.38739 0.39495 0.41375 0.41621 Eigenvalues --- 0.42643 0.43471 0.44630 0.44839 0.45081 Eigenvalues --- 0.45727 0.46171 0.47033 0.47315 0.47514 Eigenvalues --- 0.48473 0.48929 0.49491 0.50679 0.50791 Eigenvalues --- 0.52157 0.54656 0.54920 0.55875 0.58269 Eigenvalues --- 0.63160 0.64673 1.25244 Eigenvalue 1 is 3.97D-05 Eigenvector: D65 D63 D67 D66 D64 1 -0.37984 -0.37776 -0.37539 -0.29232 -0.29024 D68 D7 D6 D5 D76 1 -0.28787 0.27576 0.26551 0.23892 -0.13298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.84935785D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03325 0.96675 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032855 RMS(Int)= 0.00000003 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 3.31652 -0.00000 -0.00001 0.00002 0.00001 3.31652 R2 3.26913 0.00000 -0.00000 0.00000 0.00000 3.26913 R3 2.58100 -0.00000 0.00000 0.00000 0.00000 2.58101 R4 2.54678 0.00000 0.00000 -0.00000 0.00000 2.54678 R5 2.66330 -0.00000 -0.00001 0.00000 -0.00001 2.66330 R6 1.84283 -0.00000 -0.00000 -0.00001 -0.00002 1.84282 R7 2.57170 -0.00000 -0.00000 0.00000 -0.00000 2.57170 R8 2.55923 0.00000 0.00000 -0.00000 -0.00000 2.55923 R9 2.73528 -0.00000 -0.00001 -0.00000 -0.00001 2.73527 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57883 -0.00000 -0.00001 0.00001 -0.00000 2.57883 R12 2.49798 -0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.46453 0.00000 0.00000 -0.00001 -0.00000 2.46452 R14 2.61744 0.00000 0.00001 0.00000 0.00001 2.61745 R15 2.19855 0.00000 0.00000 -0.00000 0.00000 2.19855 R16 2.04304 -0.00000 -0.00001 0.00000 -0.00001 2.04304 R17 2.04235 0.00000 0.00001 -0.00000 0.00000 2.04235 R18 2.94968 -0.00000 0.00000 0.00000 0.00001 2.94968 R19 2.06193 0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06027 -0.00000 -0.00000 -0.00000 -0.00000 2.06026 R21 2.97290 -0.00001 -0.00002 -0.00001 -0.00003 2.97287 R22 2.88790 -0.00001 -0.00001 0.00000 -0.00001 2.88789 R23 2.91134 -0.00000 -0.00000 0.00000 -0.00000 2.91134 R24 2.84913 -0.00000 -0.00001 0.00001 0.00000 2.84913 R25 2.06485 -0.00000 -0.00001 0.00000 -0.00001 2.06485 R26 2.06298 -0.00000 -0.00000 -0.00000 -0.00000 2.06297 R27 2.06600 -0.00000 -0.00001 -0.00000 -0.00001 2.06599 R28 2.06480 -0.00000 -0.00000 -0.00000 -0.00000 2.06480 R29 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R30 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04049 R31 2.78247 -0.00000 -0.00001 0.00000 -0.00001 2.78246 R32 2.70747 0.00000 0.00000 0.00001 0.00001 2.70748 R33 2.65633 -0.00000 -0.00001 0.00001 -0.00000 2.65633 R34 2.65555 -0.00000 -0.00000 0.00000 0.00000 2.65556 R35 2.62256 0.00000 -0.00000 0.00000 0.00000 2.62256 R36 2.05030 -0.00000 -0.00000 0.00000 -0.00000 2.05030 R37 2.65599 0.00000 0.00001 0.00000 0.00001 2.65600 R38 2.04951 0.00000 0.00000 -0.00000 0.00000 2.04951 R39 2.65393 0.00000 0.00001 -0.00000 0.00001 2.65394 R40 2.62461 0.00000 0.00001 -0.00000 0.00000 2.62461 R41 2.04953 0.00000 0.00000 -0.00000 0.00000 2.04953 R42 2.04753 -0.00000 -0.00000 -0.00000 -0.00000 2.04752 R43 2.64181 0.00000 0.00000 -0.00001 -0.00001 2.64180 R44 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R45 2.62593 -0.00000 -0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63539 0.00000 0.00000 0.00000 0.00000 2.63539 R49 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R50 2.62202 -0.00000 -0.00000 -0.00000 -0.00000 2.62202 R51 2.04842 -0.00000 -0.00000 0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 -0.00000 0.00000 1.55631 A2 1.86807 -0.00001 -0.00002 -0.00001 -0.00004 1.86803 A3 1.91204 0.00000 0.00000 0.00000 0.00001 1.91205 A4 2.10197 -0.00000 0.00000 0.00001 0.00001 2.10198 A5 2.26483 -0.00000 -0.00001 -0.00002 -0.00002 2.26480 A6 1.78300 -0.00000 -0.00001 0.00000 -0.00000 1.78299 A7 1.78651 -0.00000 -0.00000 -0.00000 -0.00000 1.78651 A8 1.96732 -0.00000 -0.00000 0.00001 0.00001 1.96733 A9 2.01420 0.00000 0.00001 -0.00000 0.00000 2.01420 A10 2.12106 -0.00000 -0.00001 0.00001 -0.00000 2.12106 A11 2.14790 -0.00000 0.00000 -0.00000 0.00000 2.14790 A12 1.92894 -0.00000 -0.00000 0.00000 -0.00000 1.92894 A13 2.14232 0.00000 -0.00000 -0.00001 -0.00001 2.14230 A14 2.21193 0.00000 0.00001 0.00001 0.00002 2.21195 A15 1.95501 -0.00000 -0.00000 -0.00002 -0.00002 1.95499 A16 1.90908 -0.00000 -0.00001 0.00000 -0.00001 1.90907 A17 1.85696 0.00000 0.00002 0.00001 0.00003 1.85699 A18 1.92399 -0.00000 -0.00001 -0.00000 -0.00002 1.92397 A19 1.91582 -0.00000 0.00000 0.00001 0.00001 1.91582 A20 1.90123 0.00000 0.00000 0.00001 0.00001 1.90124 A21 1.91835 0.00000 0.00001 0.00000 0.00002 1.91836 A22 1.92504 0.00000 0.00000 0.00000 0.00001 1.92505 A23 1.86778 -0.00000 -0.00001 -0.00001 -0.00002 1.86777 A24 1.91639 0.00000 0.00001 0.00002 0.00003 1.91642 A25 1.90706 -0.00000 -0.00001 -0.00002 -0.00004 1.90702 A26 1.92864 -0.00000 -0.00001 0.00001 -0.00000 1.92863 A27 1.93805 -0.00000 -0.00001 -0.00001 -0.00002 1.93803 A28 1.92630 0.00000 -0.00000 0.00003 0.00003 1.92632 A29 1.88477 -0.00000 -0.00001 -0.00001 -0.00001 1.88476 A30 1.91500 0.00000 0.00001 -0.00001 0.00000 1.91500 A31 1.90621 0.00000 0.00001 0.00001 0.00001 1.90623 A32 1.89261 -0.00000 0.00001 -0.00001 -0.00000 1.89261 A33 1.91515 -0.00000 -0.00001 -0.00002 -0.00003 1.91512 A34 1.93020 0.00000 0.00001 0.00000 0.00001 1.93021 A35 1.92716 0.00000 0.00000 -0.00001 -0.00000 1.92716 A36 1.90211 0.00000 0.00000 0.00001 0.00002 1.90213 A37 1.89435 0.00000 -0.00000 0.00000 -0.00000 1.89434 A38 1.89424 -0.00000 0.00000 0.00001 0.00001 1.89425 A39 1.98098 0.00000 0.00000 -0.00001 -0.00001 1.98097 A40 2.13902 -0.00000 0.00000 -0.00002 -0.00001 2.13901 A41 2.16315 0.00000 -0.00001 0.00003 0.00002 2.16317 A42 1.93167 0.00000 0.00000 0.00000 0.00000 1.93167 A43 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24122 -0.00000 -0.00000 -0.00000 -0.00001 2.24122 A45 1.98841 -0.00000 -0.00000 -0.00000 -0.00001 1.98841 A46 2.08392 0.00000 0.00000 -0.00001 -0.00001 2.08391 A47 2.21080 -0.00000 0.00000 0.00001 0.00002 2.21082 A48 2.11831 -0.00000 -0.00001 0.00001 -0.00000 2.11831 A49 2.09344 0.00000 0.00000 -0.00000 0.00000 2.09344 A50 2.07144 0.00000 0.00000 -0.00000 -0.00000 2.07144 A51 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A52 2.09641 -0.00000 -0.00000 0.00000 0.00000 2.09641 A53 2.07621 0.00000 0.00000 -0.00000 -0.00000 2.07620 A54 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A55 2.10118 -0.00000 -0.00000 0.00000 0.00000 2.10118 A56 2.08843 0.00000 0.00000 -0.00000 -0.00000 2.08843 A57 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A58 2.09972 0.00000 0.00000 -0.00000 0.00000 2.09972 A59 2.08730 -0.00000 -0.00000 0.00000 -0.00000 2.08730 A60 2.09484 -0.00000 -0.00000 0.00000 -0.00000 2.09484 A61 2.08867 0.00000 0.00000 -0.00000 0.00000 2.08867 A62 2.09967 0.00000 -0.00000 -0.00000 -0.00000 2.09967 A63 2.10881 -0.00000 -0.00000 0.00000 0.00000 2.10881 A64 2.08068 -0.00000 -0.00000 0.00000 0.00000 2.08069 A65 2.09367 0.00000 0.00000 -0.00001 -0.00000 2.09367 A66 2.10449 0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 -0.00000 -0.00001 -0.00000 -0.00001 2.13486 A68 2.04329 0.00000 0.00001 0.00000 0.00001 2.04330 A69 2.09294 -0.00000 -0.00000 -0.00000 -0.00001 2.09294 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 0.00000 0.00000 -0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13692 -0.00000 -0.00000 0.00000 0.00000 2.13692 A75 2.06377 0.00000 0.00000 -0.00000 0.00000 2.06377 A76 2.09443 -0.00000 -0.00000 -0.00000 -0.00001 2.09442 A77 2.12499 -0.00000 0.00000 0.00000 0.00001 2.12499 A78 2.07922 -0.00000 -0.00000 -0.00000 -0.00000 2.07921 A79 2.12564 0.00000 0.00000 0.00000 0.00001 2.12565 A80 2.07833 -0.00000 -0.00000 -0.00000 -0.00001 2.07833 A81 2.08230 -0.00000 -0.00000 0.00000 0.00000 2.08230 A82 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 A83 2.15023 -0.00000 -0.00000 0.00000 -0.00000 2.15023 A84 3.13960 0.00000 0.00003 0.00002 0.00005 3.13965 A85 3.14452 -0.00000 -0.00001 -0.00001 -0.00002 3.14450 D1 -0.00038 -0.00000 -0.00001 0.00000 -0.00000 -0.00038 D2 3.13233 -0.00000 0.00001 -0.00006 -0.00006 3.13227 D3 0.00742 -0.00000 -0.00001 0.00000 -0.00001 0.00741 D4 -3.11018 -0.00000 -0.00000 -0.00002 -0.00002 -3.11020 D5 1.16544 0.00000 0.00001 -0.00022 -0.00020 1.16524 D6 -0.95002 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-0.00001 -0.00153 D116 3.13813 -0.00000 0.00000 -0.00001 -0.00001 3.13812 D117 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14123 -0.00000 -0.00000 0.00000 -0.00000 3.14123 D119 -3.13997 0.00000 0.00000 -0.00000 0.00000 -3.13997 D120 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D121 3.13346 -0.00000 -0.00002 -0.00000 -0.00002 3.13343 D122 0.00151 -0.00000 -0.00001 0.00001 0.00000 0.00151 D123 -0.00813 -0.00000 -0.00002 -0.00000 -0.00002 -0.00815 D124 -3.14008 0.00000 -0.00000 0.00001 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001748 0.000006 NO RMS Displacement 0.000329 0.000004 NO Predicted change in Energy=-1.758760D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.013014 7.923913 6.659986 2 9 0 -2.047323 10.794703 2.836879 3 9 0 2.376450 9.523881 -0.064657 4 8 0 1.080989 8.394866 4.428776 5 7 0 1.118453 11.148778 5.103226 6 7 0 2.119379 10.854003 5.976872 7 7 0 2.780042 12.462776 4.512444 8 7 0 -0.512633 7.355287 6.483358 9 7 0 3.789140 4.320545 12.032245 10 6 0 3.084966 11.670173 5.580661 11 6 0 1.538941 12.100842 4.236709 12 6 0 -0.117466 10.395646 5.122963 13 6 0 -0.068522 9.165772 4.163047 14 6 0 -1.364938 8.293875 4.347401 15 6 0 -1.342079 7.065361 3.418033 16 6 0 -1.496143 7.845119 5.780770 17 6 0 -2.219154 7.247508 8.040201 18 6 0 -0.892339 7.016252 7.771522 19 6 0 2.999992 4.781790 11.312491 20 6 0 0.106327 6.451591 8.694469 21 6 0 -0.134585 6.377789 10.077374 22 6 0 0.807346 5.830267 10.937007 23 6 0 2.025092 5.347257 10.427875 24 6 0 2.280283 5.425831 9.049087 25 6 0 1.329771 5.972142 8.196404 26 6 0 0.045808 9.656486 2.720293 27 6 0 1.172462 9.349258 1.951777 28 6 0 1.280124 9.835561 0.654525 29 6 0 0.300865 10.632173 0.073462 30 6 0 -0.828023 10.947108 0.829312 31 6 0 -0.932514 10.457643 2.123414 32 1 0 4.041567 11.700298 6.083502 33 1 0 0.914695 12.485433 3.442691 34 1 0 0.968455 8.011558 5.318372 35 1 0 -2.228211 8.916241 4.099716 36 1 0 -2.765852 7.040328 8.948016 37 1 0 -1.058352 6.768954 10.490665 38 1 0 0.613915 5.780554 12.003014 39 1 0 3.220949 5.056588 8.655270 40 1 0 1.525363 6.026850 7.132108 41 1 0 1.961735 8.743058 2.374977 42 1 0 0.426950 10.992698 -0.940645 43 1 0 -1.626470 11.564113 0.433350 44 1 0 -0.946010 11.052320 4.853050 45 1 0 -0.254908 10.056582 6.149986 46 1 0 -0.445159 6.473775 3.611229 47 1 0 -2.223279 6.440240 3.585248 48 1 0 -1.332452 7.379228 2.371483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877514 0.000000 3 F 8.765103 5.440924 0.000000 4 O 4.686252 4.252022 4.810803 0.000000 5 N 5.467383 3.909454 5.561461 2.835545 0.000000 6 N 5.949246 5.217708 6.191557 3.085808 1.360883 7 N 7.666337 5.375262 5.454341 4.409271 2.199203 8 N 2.570299 5.242296 7.478375 2.800297 4.353824 9 N 9.386945 12.670193 13.244071 9.041400 10.088045 10 C 7.237732 5.885165 6.080968 4.008789 2.089729 11 C 6.636212 4.065318 5.083689 3.739099 1.354285 12 C 4.105619 3.018240 5.821597 2.433374 1.447444 13 C 4.055484 2.885791 4.896898 1.409356 2.495027 14 C 2.863752 3.000244 5.914148 2.449364 3.858623 15 C 3.746918 3.839675 5.656934 2.942864 5.056519 16 C 1.755029 4.203611 7.210009 2.961709 4.267240 17 C 1.729951 6.299736 9.591150 5.024914 5.914841 18 C 2.560590 6.321502 8.853184 4.119290 5.314213 19 C 8.226481 11.552771 12.341626 8.007648 9.090308 20 C 4.004640 7.603433 9.555873 4.787737 5.998749 21 C 4.728043 8.694393 10.911644 6.119876 7.005326 22 C 6.105032 9.920022 11.710741 7.000651 7.900402 23 C 6.798430 10.192274 11.298710 6.794736 7.926634 24 C 6.321963 9.281405 9.993176 5.621454 7.047821 25 C 5.002976 7.961556 9.052928 4.486258 6.034067 26 C 5.280093 2.385441 3.633926 2.362668 3.009298 27 C 6.458874 3.638644 2.355012 2.656079 3.629438 28 C 7.625680 4.093229 1.347700 4.044778 4.641294 29 C 7.854857 3.629996 2.356998 4.958114 5.121899 30 C 6.921752 2.353772 3.618481 4.807744 4.700614 31 C 5.597209 1.365811 4.075390 3.691061 3.682853 32 H 8.022502 6.959543 6.731215 4.735928 3.132045 33 H 6.825346 3.463975 4.817572 4.211028 2.141387 34 H 4.202345 4.795687 5.765983 0.975177 3.148164 35 H 2.855803 2.270704 6.238119 3.366144 4.146253 36 H 2.465136 7.208164 10.669563 6.087405 6.837368 37 H 4.452947 8.704319 11.436883 6.630752 7.276389 38 H 6.804157 10.781554 12.757260 8.026323 8.756681 39 H 7.145979 9.722877 9.833972 5.795411 7.358824 40 H 4.941519 7.344760 8.046551 3.621183 5.524136 41 H 6.616678 4.527156 2.594896 2.261645 3.733892 42 H 8.889341 4.520056 2.593324 6.000598 6.085302 43 H 7.344696 2.558527 4.520390 5.773897 5.432757 44 H 4.162266 2.311753 6.128515 3.369094 2.081802 45 H 3.523567 3.838522 6.769756 2.740162 2.043213 46 H 4.241662 4.673003 5.547680 2.586136 5.150396 47 H 3.504137 4.421805 6.632356 3.930686 5.970072 48 H 4.638128 3.520384 4.928515 3.329966 5.261070 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407384 6.388479 0.000000 9 N 9.063207 11.129314 7.648860 0.000000 10 C 1.324943 1.364656 5.689976 9.804888 0.000000 11 C 2.218036 1.321877 5.637081 11.241299 2.093293 12 C 2.437771 3.611276 3.354194 9.995329 3.476992 13 C 3.305601 4.371114 2.976396 10.014093 4.269208 14 C 4.620595 5.881143 2.483885 10.070189 5.720311 15 C 5.734384 6.879078 3.188770 10.395580 6.743884 16 C 4.707848 6.420060 1.304169 8.912787 5.971401 17 C 6.007245 8.039655 2.312485 7.784801 7.330960 18 C 5.198033 7.332981 1.385094 6.880178 6.502139 19 C 8.131180 10.260925 6.502457 1.163420 8.961636 20 C 5.551481 7.795668 2.467547 5.407885 6.767694 21 C 6.475412 8.745889 3.743711 4.842458 7.654754 22 C 7.180689 9.442284 4.889071 3.517087 8.245150 23 C 7.081283 9.284012 5.102101 2.596153 8.037293 24 C 6.239347 8.387460 4.255131 3.521014 7.188136 25 C 5.420551 7.602841 2.870900 4.846643 6.510790 26 C 4.042159 4.308493 4.446126 11.366497 4.633910 27 C 4.400262 4.339968 5.229789 11.565068 4.713079 28 C 5.483516 4.902607 6.583391 12.890426 5.557883 29 C 6.181137 5.403886 7.244759 13.964856 6.257627 30 C 5.932387 5.374090 6.705884 13.810693 6.197549 31 C 4.931560 4.848824 5.367497 12.575489 5.437180 32 H 2.102948 2.154307 6.307119 9.482195 1.081130 33 H 3.245751 2.150443 6.131992 12.194600 3.153671 34 H 3.136518 4.872855 1.995371 8.164309 4.234841 35 H 5.116657 6.150680 3.325889 10.966037 6.164997 36 H 6.872940 8.934999 3.354212 7.738063 8.185757 37 H 6.867309 9.104505 4.086576 5.645295 8.080666 38 H 8.020018 10.269023 5.849401 3.494930 9.057611 39 H 6.480533 8.497590 4.892940 3.502650 7.294603 40 H 4.998883 7.061020 2.517746 5.661052 6.056933 41 H 4.177869 4.367459 4.992715 10.777794 4.483978 42 H 7.122892 6.118361 8.320420 14.970565 7.074704 43 H 6.728022 6.071569 7.453687 14.708245 6.978802 44 H 3.270919 3.998608 4.063714 10.921505 4.142454 45 H 2.510595 4.205026 2.733963 9.157370 3.752674 46 H 5.599957 6.861650 3.005119 9.668464 6.583539 47 H 6.637760 7.884406 3.487501 10.582725 7.714359 48 H 6.081779 6.880319 4.192874 11.354144 6.944394 11 12 13 14 15 11 C 0.000000 12 C 2.537090 0.000000 13 C 3.347238 1.560905 0.000000 14 C 4.789338 2.564201 1.573176 0.000000 15 C 5.858889 3.936656 2.566850 1.540615 0.000000 16 C 5.450416 2.972986 2.529674 1.507695 2.492847 17 C 7.221127 4.778927 4.830866 3.932091 4.708171 18 C 6.652750 4.362980 4.280210 3.685143 4.376933 19 C 10.284449 8.918755 8.930265 8.938672 9.294662 20 C 7.337441 5.325534 5.284991 4.945264 5.505940 21 C 8.346699 6.378844 6.538843 6.165853 6.802765 22 C 9.205940 7.449904 7.601267 7.362818 7.917099 23 C 9.174845 7.630129 7.629701 7.559565 7.964144 24 C 8.262223 6.772201 6.586154 6.604481 6.893354 25 C 7.299582 5.577448 5.331272 5.240871 5.582718 26 C 3.240963 2.519095 1.528206 2.548410 3.021093 27 C 3.595335 3.579841 2.542327 3.645717 3.699866 28 C 4.246236 4.715283 3.818009 4.796924 4.710301 29 C 4.585024 5.072318 4.360217 5.148698 5.158253 30 C 4.306271 4.386848 3.855359 4.439017 4.694006 31 C 3.643378 3.108929 2.564276 3.132889 3.653951 32 H 3.135955 4.463441 5.196615 6.621787 7.587556 33 H 1.080767 2.873305 3.536351 4.856376 5.871185 34 H 4.268219 2.627030 1.934504 2.543071 3.137697 35 H 4.934763 2.773250 2.174979 1.092670 2.162333 36 H 8.144720 5.736126 5.889739 4.969870 5.710383 37 H 8.618986 6.546021 6.838365 6.337119 7.084524 38 H 10.055705 8.316796 8.566825 8.297051 8.898232 39 H 8.483770 7.219956 6.919977 7.075884 7.230840 40 H 6.728811 5.081528 4.605282 4.609538 4.805734 41 H 3.862578 3.821721 2.738216 3.893453 3.849392 42 H 5.410129 6.117205 5.443420 6.201446 6.127929 43 H 4.977293 5.063090 4.699988 5.107117 5.406291 44 H 2.766633 1.091127 2.192066 2.835524 4.255818 45 H 3.325286 1.090244 2.185454 2.754744 4.194391 46 H 5.999313 4.215898 2.773662 2.168112 1.091679 47 H 6.827966 4.737537 3.522123 2.180273 1.093275 48 H 5.832461 4.259767 2.828243 2.177588 1.092645 16 17 18 19 20 16 C 0.000000 17 C 2.446408 0.000000 18 C 2.239351 1.373356 0.000000 19 C 7.758811 6.635295 5.716776 0.000000 20 C 3.605478 2.543504 1.472416 4.244476 0.000000 21 C 4.740011 3.041695 2.509737 3.728043 1.405671 22 C 5.996038 4.422642 3.783621 2.459266 2.430318 23 C 6.343026 5.227385 4.284058 1.432736 2.811744 24 C 5.549436 4.957952 3.771888 2.460848 2.429820 25 C 4.162826 3.774364 2.491679 3.730493 1.405260 26 C 3.876233 6.263757 5.776320 10.310952 6.779808 27 C 4.903578 7.279376 6.601193 10.574715 7.415998 28 C 6.160187 8.572699 7.957370 11.920184 8.801691 29 C 6.600778 9.015286 8.588291 12.954846 9.583156 30 C 5.880957 8.223089 7.978098 12.749976 9.107325 31 C 4.529813 6.853376 6.614068 11.494305 7.765720 32 H 6.754279 7.927965 7.009503 8.734585 7.060608 33 H 5.728112 7.641594 7.205282 11.208405 8.040017 34 H 2.513116 4.260630 3.235913 7.105492 3.817695 35 H 2.123481 4.279272 4.344729 9.820994 5.712821 36 H 3.505895 1.079783 2.212413 6.628476 2.942841 37 H 4.851072 2.753407 2.735408 4.592862 2.164143 38 H 6.887023 5.087448 4.658463 2.677259 3.413855 39 H 6.187860 5.896878 4.641167 2.680514 3.412982 40 H 3.776468 4.041787 2.689432 4.604380 2.152915 41 H 4.935852 7.198004 6.344312 9.831011 6.973474 42 H 7.667004 10.083843 9.667186 13.976239 10.656447 43 H 6.514814 8.766329 8.664338 13.629372 9.868463 44 H 3.383703 5.124004 4.980984 9.829286 6.085279 45 H 2.562724 3.914341 3.504184 8.066552 4.427284 46 H 2.773456 4.833375 4.219276 8.604727 5.113117 47 H 2.706054 4.527505 4.430359 9.473295 5.615277 48 H 3.444864 5.739160 5.430090 10.269294 6.550630 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418481 1.405495 0.000000 24 C 2.791987 2.428447 1.404405 0.000000 25 C 2.418044 2.793556 2.419383 1.388883 0.000000 26 C 8.056614 9.095839 9.049521 7.933785 6.723894 27 C 8.750047 9.656654 9.412079 8.184886 7.101059 28 C 10.136453 11.045150 10.780455 9.534920 8.473985 29 C 10.879690 11.888290 11.752325 10.563424 9.421079 30 C 10.338577 11.446483 11.473055 10.378379 9.147700 31 C 8.974818 10.105401 10.189579 9.143639 7.881552 32 H 7.856231 8.274900 7.956185 7.160010 6.680567 33 H 9.078729 10.023349 10.048847 9.117811 8.074221 34 H 5.151116 6.029349 5.858498 4.724946 3.545820 35 H 6.823445 8.092366 8.418659 7.550216 6.173315 36 H 2.939043 4.264748 5.292411 5.299085 4.298845 37 H 1.084972 2.135693 3.395996 3.876676 3.406123 38 H 2.150589 1.084554 2.158756 3.410029 3.878071 39 H 3.876540 3.410334 2.157937 1.084566 2.150664 40 H 3.398997 3.877041 3.402007 2.146145 1.083502 41 H 8.325621 9.117308 8.739830 7.459839 6.478145 42 H 11.958655 12.956620 12.793291 11.585317 10.464546 43 H 11.051284 12.211767 12.323706 11.277063 10.013716 44 H 7.057139 8.207230 8.511983 7.724834 6.493489 45 H 5.382598 6.473460 6.758437 6.022942 4.835461 46 H 6.474311 7.459886 7.337427 6.172238 4.942251 47 H 6.820135 7.975282 8.128026 7.152946 5.840038 48 H 7.862476 8.963605 8.961443 7.839516 6.557212 26 27 28 29 30 26 C 0.000000 27 C 1.397982 0.000000 28 C 2.413089 1.389584 0.000000 29 C 2.832443 2.435902 1.389667 0.000000 30 C 2.450529 2.795531 2.389639 1.394590 0.000000 31 C 1.398295 2.385141 2.727708 2.398748 1.387514 32 H 5.608425 5.552504 6.369976 7.159212 7.203242 33 H 3.046271 3.482077 3.863836 3.893978 3.497607 34 H 3.210464 3.628364 5.017528 5.901049 5.656540 35 H 2.760785 4.045458 5.002291 5.054837 4.096400 36 H 7.316711 8.353972 9.641849 10.053051 9.215827 37 H 8.362756 9.194950 10.565141 11.193304 10.528616 38 H 10.075441 10.680589 12.069595 12.882174 12.394518 39 H 8.152579 8.219498 9.519313 10.642438 10.598964 40 H 5.901478 6.164314 7.518344 8.516623 8.335022 41 H 2.150435 1.081448 2.148979 3.409431 3.876812 42 H 3.915762 3.409220 2.147426 1.083646 2.170203 43 H 3.415503 3.878817 3.388968 2.170865 1.083974 44 H 2.735089 3.975642 4.905486 4.957387 4.026842 45 H 3.466022 4.490285 5.710103 6.128975 5.425041 46 H 3.341326 3.693085 4.797948 5.510410 5.281700 47 H 4.030030 4.760428 5.691325 6.022977 5.463861 48 H 2.684618 3.214306 3.975811 4.304681 3.919503 31 32 33 34 35 31 C 0.000000 32 H 6.478268 0.000000 33 H 3.043781 4.167450 0.000000 34 H 4.450254 4.861712 4.851456 0.000000 35 H 2.821439 7.141183 4.800903 3.538679 0.000000 36 H 7.849482 8.732796 8.573459 5.297420 5.226291 37 H 9.145116 8.351671 9.286818 5.692506 6.842780 38 H 11.039614 9.046148 10.877729 7.056027 8.965062 39 H 9.438633 7.171213 9.363628 4.994044 8.083524 40 H 7.124611 6.294352 7.463109 2.745697 5.624349 41 H 3.373391 5.179201 4.030096 3.191437 4.534355 42 H 3.394537 7.931254 4.656155 6.953827 6.063563 43 H 2.135924 8.004336 4.045057 6.574018 4.562407 44 H 2.793695 5.177819 2.739553 3.623249 2.602765 45 H 4.102838 4.600643 3.820568 2.523950 3.065601 46 H 4.280456 7.318427 6.165844 2.697668 3.063256 47 H 4.465709 8.553232 6.812603 3.957262 2.528890 48 H 3.114181 7.831399 5.680712 3.791855 2.480239 36 37 38 39 40 36 H 0.000000 37 H 2.317103 0.000000 38 H 4.726824 2.461831 0.000000 39 H 6.313693 4.961179 4.304433 0.000000 40 H 4.768562 4.301884 4.961565 2.477185 0.000000 41 H 8.273706 8.881576 10.163274 7.390383 5.495316 42 H 11.117591 12.276847 13.954917 11.624346 9.541252 43 H 9.708881 11.156428 13.127300 11.551854 9.244927 44 H 6.014703 7.081140 9.019250 8.232207 6.046249 45 H 4.819917 5.504136 7.300493 6.584678 4.513609 46 H 5.847042 6.913015 8.486710 6.394617 4.059469 47 H 5.423447 7.010699 8.907505 7.566984 5.177202 48 H 6.739457 8.146698 9.955426 8.100254 5.714856 41 42 43 44 45 41 H 0.000000 42 H 4.290664 0.000000 43 H 4.960190 2.535924 0.000000 44 H 4.464137 5.954450 4.500967 0.000000 45 H 4.570509 7.184587 6.069083 1.775150 0.000000 46 H 3.531444 6.473082 6.116040 4.770329 4.395224 47 H 4.927684 6.944947 6.045222 4.950760 4.850804 48 H 3.565349 5.207960 4.621262 4.449620 4.754620 46 47 48 46 H 0.000000 47 H 1.778627 0.000000 48 H 1.773162 1.774401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319814 0.0727056 0.0650465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2356197306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1769799049 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000064 -0.000126 0.000135 Rot= 1.000000 0.000005 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. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001192 -0.000000431 -0.000000418 2 9 0.000001067 -0.000000691 -0.000000476 3 9 0.000000804 0.000000460 0.000000447 4 8 -0.000000131 0.000001833 -0.000000061 5 7 0.000000285 0.000001621 0.000000421 6 7 -0.000000510 -0.000000528 0.000001732 7 7 -0.000001485 -0.000001671 0.000000835 8 7 0.000003478 -0.000000033 -0.000000010 9 7 0.000000962 -0.000000744 0.000002566 10 6 -0.000003190 0.000002558 -0.000002523 11 6 0.000003280 0.000001576 0.000002000 12 6 0.000002302 -0.000003753 -0.000000611 13 6 0.000000181 0.000001951 -0.000000646 14 6 0.000000052 0.000000389 0.000001364 15 6 0.000001201 0.000001387 0.000000793 16 6 -0.000002397 0.000000131 0.000000781 17 6 0.000000162 0.000000334 -0.000001513 18 6 0.000000927 -0.000000843 -0.000002398 19 6 -0.000002070 0.000002429 -0.000003865 20 6 -0.000000078 -0.000000192 0.000001969 21 6 -0.000000166 0.000000238 -0.000002034 22 6 -0.000000134 0.000000307 -0.000001096 23 6 0.000000870 -0.000001070 0.000002891 24 6 0.000000243 0.000000034 0.000000671 25 6 -0.000001147 0.000000068 0.000000124 26 6 -0.000002769 -0.000001447 0.000001349 27 6 0.000002248 0.000000144 -0.000002309 28 6 0.000000773 -0.000000141 0.000000016 29 6 0.000000095 -0.000000162 0.000000395 30 6 0.000000162 -0.000000409 -0.000000114 31 6 -0.000001841 0.000001125 -0.000000485 32 1 -0.000001051 0.000000217 0.000000585 33 1 -0.000000088 0.000001841 -0.000000500 34 1 -0.000001158 -0.000002866 0.000002349 35 1 -0.000000312 -0.000001115 -0.000000920 36 1 -0.000001170 -0.000000383 0.000000216 37 1 -0.000000291 -0.000000364 -0.000000492 38 1 -0.000000735 -0.000000021 0.000000084 39 1 0.000000321 0.000000220 0.000000148 40 1 0.000000064 0.000000410 0.000000222 41 1 0.000000587 0.000000216 0.000000123 42 1 0.000000078 0.000000352 -0.000000118 43 1 0.000000599 -0.000000399 -0.000000371 44 1 -0.000001186 0.000000628 -0.000000015 45 1 -0.000001046 -0.000000224 0.000001283 46 1 0.000000114 -0.000001425 -0.000000728 47 1 0.000000698 -0.000000744 -0.000000615 48 1 0.000000209 -0.000000814 -0.000001051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003865 RMS 0.000001287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005910 RMS 0.000001075 Search for a local minimum. Step number 73 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 DE= 1.03D-10 DEPred=-1.76D-09 R=-5.84D-02 Trust test=-5.84D-02 RLast= 9.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00016 0.00190 0.00244 0.00268 0.00358 Eigenvalues --- 0.00696 0.00779 0.00967 0.01482 0.01563 Eigenvalues --- 0.01657 0.01792 0.01897 0.01994 0.02013 Eigenvalues --- 0.02071 0.02085 0.02102 0.02115 0.02138 Eigenvalues --- 0.02153 0.02164 0.02185 0.02188 0.02204 Eigenvalues --- 0.02210 0.02230 0.02270 0.02319 0.02358 Eigenvalues --- 0.02476 0.03324 0.03421 0.04577 0.04676 Eigenvalues --- 0.04764 0.05033 0.05261 0.05459 0.05512 Eigenvalues --- 0.05591 0.05698 0.06148 0.07009 0.07236 Eigenvalues --- 0.07644 0.08523 0.08743 0.09798 0.12651 Eigenvalues --- 0.13522 0.13634 0.14595 0.15036 0.15284 Eigenvalues --- 0.15742 0.15795 0.15929 0.15980 0.15984 Eigenvalues --- 0.16028 0.16052 0.16117 0.16650 0.17624 Eigenvalues --- 0.18986 0.19074 0.19728 0.20789 0.21914 Eigenvalues --- 0.22109 0.22263 0.22431 0.22736 0.23369 Eigenvalues --- 0.23793 0.23931 0.24080 0.24706 0.24932 Eigenvalues --- 0.25140 0.25251 0.25489 0.25581 0.26368 Eigenvalues --- 0.27966 0.28169 0.29025 0.29658 0.30281 Eigenvalues --- 0.31410 0.32873 0.32962 0.34104 0.34192 Eigenvalues --- 0.34399 0.34557 0.34771 0.35059 0.35261 Eigenvalues --- 0.35413 0.35539 0.35561 0.35623 0.35848 Eigenvalues --- 0.36129 0.36414 0.36697 0.37417 0.38076 Eigenvalues --- 0.38678 0.38890 0.40074 0.41558 0.41706 Eigenvalues --- 0.42287 0.43533 0.44146 0.44914 0.45502 Eigenvalues --- 0.45748 0.46156 0.47000 0.47297 0.47399 Eigenvalues --- 0.48294 0.48857 0.49650 0.50095 0.50659 Eigenvalues --- 0.51986 0.54365 0.54731 0.55774 0.57645 Eigenvalues --- 0.63031 0.64026 1.25352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.52071901D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.00762 -0.04345 1.03584 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030205 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 3.31652 -0.00000 -0.00002 0.00000 -0.00002 3.31651 R2 3.26913 -0.00000 -0.00000 0.00000 -0.00000 3.26913 R3 2.58101 -0.00000 -0.00000 0.00000 -0.00000 2.58100 R4 2.54678 0.00000 0.00000 0.00000 0.00000 2.54678 R5 2.66330 -0.00000 -0.00000 0.00000 -0.00000 2.66329 R6 1.84282 0.00000 0.00001 -0.00000 0.00001 1.84283 R7 2.57170 -0.00000 -0.00000 0.00000 -0.00000 2.57170 R8 2.55923 0.00000 0.00000 -0.00000 0.00000 2.55923 R9 2.73527 0.00000 0.00000 -0.00000 0.00000 2.73527 R10 2.50378 -0.00000 -0.00000 0.00000 -0.00000 2.50378 R11 2.57883 -0.00000 -0.00001 0.00000 -0.00001 2.57882 R12 2.49799 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.46452 0.00000 0.00001 -0.00000 0.00001 2.46453 R14 2.61745 -0.00000 -0.00000 -0.00000 -0.00000 2.61745 R15 2.19855 0.00000 0.00000 -0.00000 0.00000 2.19855 R16 2.04304 -0.00000 -0.00000 0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 -0.00000 0.00000 2.04236 R18 2.94968 0.00000 -0.00000 -0.00000 -0.00001 2.94968 R19 2.06193 0.00000 0.00000 -0.00000 0.00000 2.06194 R20 2.06026 0.00000 0.00000 -0.00000 0.00000 2.06027 R21 2.97287 -0.00000 0.00001 0.00000 0.00001 2.97288 R22 2.88789 0.00000 -0.00000 -0.00000 -0.00000 2.88789 R23 2.91134 0.00000 -0.00000 -0.00000 -0.00000 2.91134 R24 2.84913 -0.00000 -0.00001 0.00000 -0.00001 2.84912 R25 2.06485 0.00000 -0.00000 0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 -0.00000 0.00000 2.06298 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 0.00000 0.00000 -0.00000 0.00000 2.06480 R29 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R30 2.04049 0.00000 0.00000 -0.00000 0.00000 2.04050 R31 2.78246 -0.00000 -0.00000 0.00000 -0.00000 2.78246 R32 2.70748 -0.00000 -0.00001 -0.00000 -0.00001 2.70747 R33 2.65633 -0.00000 -0.00001 0.00000 -0.00001 2.65633 R34 2.65556 -0.00000 -0.00000 0.00000 -0.00000 2.65555 R35 2.62256 -0.00000 -0.00000 0.00000 -0.00000 2.62256 R36 2.05030 -0.00000 -0.00000 0.00000 -0.00000 2.05030 R37 2.65600 -0.00000 0.00000 -0.00000 -0.00000 2.65600 R38 2.04951 0.00000 0.00000 -0.00000 0.00000 2.04951 R39 2.65394 0.00000 0.00000 -0.00000 0.00000 2.65394 R40 2.62461 0.00000 0.00000 -0.00000 0.00000 2.62461 R41 2.04953 0.00000 0.00000 -0.00000 0.00000 2.04953 R42 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 R43 2.64180 0.00000 0.00001 -0.00000 0.00001 2.64181 R44 2.64240 0.00000 0.00000 -0.00000 0.00000 2.64240 R45 2.62593 -0.00000 -0.00000 0.00000 -0.00000 2.62593 R46 2.04364 0.00000 0.00000 -0.00000 0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62609 R48 2.63539 -0.00000 -0.00000 -0.00000 -0.00000 2.63539 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62202 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Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001719 0.000006 NO RMS Displacement 0.000302 0.000004 NO Predicted change in Energy=-1.730374D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012834 7.924349 6.660129 2 9 0 -2.047354 10.794579 2.836740 3 9 0 2.376560 9.523829 -0.064614 4 8 0 1.081050 8.395022 4.428876 5 7 0 1.118272 11.148977 5.103257 6 7 0 2.119146 10.854325 5.977004 7 7 0 2.779787 12.463124 4.512595 8 7 0 -0.512580 7.355216 6.483315 9 7 0 3.788988 4.319995 12.032117 10 6 0 3.084687 11.670580 5.580858 11 6 0 1.538746 12.101067 4.236758 12 6 0 -0.117582 10.395734 5.122929 13 6 0 -0.068499 9.165838 4.163054 14 6 0 -1.364867 8.293856 4.347392 15 6 0 -1.341891 7.065297 3.418089 16 6 0 -1.496070 7.845180 5.780782 17 6 0 -2.218980 7.247907 8.040325 18 6 0 -0.892236 7.016362 7.771538 19 6 0 2.999900 4.781356 11.312370 20 6 0 0.106391 6.451572 8.694448 21 6 0 -0.134372 6.378057 10.077390 22 6 0 0.807509 5.830401 10.936992 23 6 0 2.025054 5.346963 10.427787 24 6 0 2.280099 5.425251 9.048955 25 6 0 1.329636 5.971701 8.196305 26 6 0 0.045847 9.656483 2.720279 27 6 0 1.172540 9.349273 1.951805 28 6 0 1.280197 9.835486 0.654520 29 6 0 0.300894 10.631987 0.073378 30 6 0 -0.828028 10.946907 0.829183 31 6 0 -0.932512 10.457538 2.123322 32 1 0 4.041238 11.700806 6.083786 33 1 0 0.914537 12.485599 3.442680 34 1 0 0.968413 8.011567 5.318401 35 1 0 -2.228176 8.916145 4.099641 36 1 0 -2.765639 7.040898 8.948205 37 1 0 -1.057975 6.769555 10.490730 38 1 0 0.614194 5.780913 12.003031 39 1 0 3.220611 5.055678 8.655080 40 1 0 1.525111 6.026198 7.131975 41 1 0 1.961841 8.743148 2.375064 42 1 0 0.426968 10.992443 -0.940755 43 1 0 -1.626506 11.563828 0.433154 44 1 0 -0.946168 11.052336 4.852962 45 1 0 -0.255055 10.056685 6.149956 46 1 0 -0.444954 6.473757 3.611348 47 1 0 -2.223065 6.440136 3.585296 48 1 0 -1.332239 7.379105 2.371521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877363 0.000000 3 F 8.765048 5.440927 0.000000 4 O 4.686140 4.252021 4.810821 0.000000 5 N 5.467002 3.909461 5.561590 2.835568 0.000000 6 N 5.948834 5.217715 6.191739 3.085858 1.360883 7 N 7.665953 5.375298 5.454622 4.409328 2.199203 8 N 2.570301 5.242352 7.478327 2.800281 4.353948 9 N 9.386928 12.670363 13.244083 9.041463 10.088450 10 C 7.237322 5.885185 6.081228 4.008853 2.089727 11 C 6.635856 4.065351 5.083886 3.739140 1.354287 12 C 4.105266 3.018238 5.821647 2.433368 1.447445 13 C 4.055340 2.885789 4.896902 1.409355 2.495045 14 C 2.863753 3.000245 5.914128 2.449364 3.858630 15 C 3.747111 3.839686 5.656897 2.942872 5.056544 16 C 1.755019 4.203600 7.209978 2.961676 4.267189 17 C 1.729948 6.299654 9.591082 5.024802 5.914556 18 C 2.560588 6.321508 8.853118 4.119218 5.314168 19 C 8.226465 11.552919 12.341611 8.007687 9.090666 20 C 4.004634 7.603491 9.555815 4.787700 5.998848 21 C 4.728027 8.694376 10.911504 6.119732 7.005198 22 C 6.105015 9.920050 11.710622 7.000549 7.900399 23 C 6.798418 10.192401 11.298684 6.794759 7.926932 24 C 6.321955 9.281603 9.993237 5.621600 7.048362 25 C 5.002971 7.961730 9.052979 4.486402 6.034551 26 C 5.279985 2.385439 3.633930 2.362675 3.009355 27 C 6.458798 3.638645 2.355012 2.656095 3.629536 28 C 7.625608 4.093231 1.347701 4.044794 4.641415 29 C 7.854768 3.629997 2.357000 4.958126 5.122018 30 C 6.921644 2.353773 3.618482 4.807752 4.700705 31 C 5.597088 1.365809 4.075395 3.691068 3.682908 32 H 8.022078 6.959563 6.731509 4.735996 3.132041 33 H 6.825043 3.464032 4.817749 4.211072 2.141397 34 H 4.202162 4.795692 5.765993 0.975183 3.148347 35 H 2.855774 2.270711 6.238100 3.366146 4.146264 36 H 2.465134 7.208055 10.669492 6.087283 6.837010 37 H 4.452924 8.704209 11.436667 6.630509 7.276006 38 H 6.804135 10.781539 12.757093 8.026167 8.756546 39 H 7.145974 9.723144 9.834117 5.795666 7.359591 40 H 4.941514 7.344999 8.046694 3.621500 5.524860 41 H 6.616615 4.527158 2.594896 2.261664 3.733986 42 H 8.889256 4.520054 2.593330 6.000612 6.085432 43 H 7.344585 2.558532 4.520389 5.773906 5.432842 44 H 4.161882 2.311753 6.128573 3.369092 2.081802 45 H 3.523134 3.838519 6.769802 2.740150 2.043211 46 H 4.241850 4.673030 5.547664 2.586174 5.150452 47 H 3.504457 4.421808 6.632311 3.930697 5.970086 48 H 4.638303 3.520409 4.928466 3.329979 5.261114 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407504 6.388594 0.000000 9 N 9.063677 11.129791 7.648873 0.000000 10 C 1.324943 1.364652 5.690089 9.805401 0.000000 11 C 2.218036 1.321875 5.637203 11.241721 2.093288 12 C 2.437765 3.611281 3.354314 9.995638 3.476989 13 C 3.305630 4.371156 2.976435 10.014217 4.269248 14 C 4.620604 5.881177 2.483869 10.070193 5.720335 15 C 5.734418 6.879151 3.188639 10.395387 6.743944 16 C 4.707785 6.420020 1.304174 8.912797 5.971347 17 C 6.006903 8.039343 2.312487 7.784776 7.330614 18 C 5.197955 7.332918 1.385093 6.880173 6.502057 19 C 8.131593 10.261332 6.502465 1.163422 8.962076 20 C 5.551569 7.795749 2.467551 5.407881 6.767772 21 C 6.475221 8.745702 3.743696 4.842451 7.654537 22 C 7.180647 9.442234 4.889064 3.517078 8.245084 23 C 7.081621 9.284335 5.102111 2.596151 8.037641 24 C 6.240002 8.388081 4.255153 3.521022 7.188824 25 C 5.421128 7.603369 2.870925 4.846649 6.511373 26 C 4.042233 4.308603 4.446135 11.366598 4.634009 27 C 4.400394 4.340157 5.229768 11.565126 4.713257 28 C 5.483676 4.902856 6.583361 12.890477 5.558107 29 C 6.181284 5.404131 7.244740 13.964938 6.257836 30 C 5.932492 5.374269 6.705889 13.810812 6.197698 31 C 4.931624 4.848934 5.367521 12.575620 5.437270 32 H 2.102944 2.154305 6.307221 9.482755 1.081130 33 H 3.245756 2.150437 6.132124 12.194998 3.153666 34 H 3.136752 4.873065 1.995284 8.164394 4.235077 35 H 5.116663 6.150714 3.325909 10.966086 6.165016 36 H 6.872509 8.934591 3.354215 7.738021 8.185310 37 H 6.866816 9.104024 4.086543 5.645287 8.080132 38 H 8.019813 10.268806 5.849386 3.494917 9.057363 39 H 6.481483 8.498516 4.892970 3.502665 7.295632 40 H 4.999764 7.061825 2.517783 5.661066 6.057828 41 H 4.178011 4.367642 4.992678 10.777821 4.484166 42 H 7.123056 6.118634 8.320395 14.970643 7.074939 43 H 6.728118 6.071737 7.453703 14.708387 6.978939 44 H 3.270906 3.998613 4.063834 10.921831 4.142444 45 H 2.510572 4.205017 2.734114 9.157713 3.752653 46 H 5.600028 6.861758 3.004952 9.668211 6.583639 47 H 6.637780 7.884466 3.487355 10.582465 7.714405 48 H 6.081835 6.880422 4.192763 11.353953 6.944482 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347274 1.560902 0.000000 14 C 4.789370 2.564190 1.573183 0.000000 15 C 5.858948 3.936652 2.566860 1.540614 0.000000 16 C 5.450385 2.972932 2.529652 1.507690 2.492851 17 C 7.220858 4.778691 4.830762 3.932082 4.708258 18 C 6.652712 4.362955 4.280181 3.685125 4.376883 19 C 10.284815 8.919031 8.930368 8.938667 9.294471 20 C 7.337536 5.325629 5.285013 4.945251 5.505828 21 C 8.346565 6.378769 6.538764 6.165815 6.802697 22 C 9.205928 7.449926 7.601235 7.362789 7.916994 23 C 9.175144 7.630367 7.629787 7.559560 7.963973 24 C 8.262769 6.772610 6.586344 6.604496 6.893128 25 C 7.300059 5.577826 5.331454 5.240885 5.582504 26 C 3.241057 2.519113 1.528205 2.548405 3.021093 27 C 3.595482 3.579878 2.542331 3.645707 3.699851 28 C 4.246426 4.715331 3.818013 4.796905 4.710266 29 C 4.585217 5.072367 4.360217 5.148671 5.158208 30 C 4.306423 4.386888 3.855358 4.438994 4.693973 31 C 3.643476 3.108951 2.564277 3.132880 3.653945 32 H 3.135951 4.463434 5.196654 6.621808 7.587619 33 H 1.080769 2.873333 3.536398 4.856428 5.871264 34 H 4.268401 2.627137 1.934517 2.542979 3.137534 35 H 4.934798 2.773249 2.174988 1.092669 2.162326 36 H 8.144371 5.735841 5.889619 4.969864 5.710502 37 H 8.618593 6.545747 6.838181 6.337056 7.084513 38 H 10.055553 8.316723 8.566740 8.297010 8.898154 39 H 8.484559 7.220514 6.920257 7.075916 7.230564 40 H 6.729524 5.082081 4.605586 4.609571 4.805452 41 H 3.862710 3.821754 2.738220 3.893447 3.849380 42 H 5.410336 6.117259 5.443421 6.201415 6.127876 43 H 4.977434 5.063130 4.699989 5.107096 5.406258 44 H 2.766648 1.091129 2.192066 2.835510 4.255812 45 H 3.325290 1.090246 2.185450 2.754720 4.194366 46 H 5.999402 4.215917 2.773698 2.168125 1.091679 47 H 6.828014 4.737524 3.522132 2.180270 1.093276 48 H 5.832546 4.259776 2.828258 2.177591 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758816 6.635274 5.716770 0.000000 20 C 3.605478 2.543496 1.472415 4.244471 0.000000 21 C 4.739991 3.041687 2.509730 3.728041 1.405667 22 C 5.996025 4.422628 3.783614 2.459264 2.430314 23 C 6.343033 5.227369 4.284056 1.432732 2.811742 24 C 5.549456 4.957935 3.771887 2.460846 2.429818 25 C 4.162846 3.774348 2.491678 3.730491 1.405259 26 C 3.876211 6.263672 5.776285 10.311029 6.779810 27 C 4.903553 7.279301 6.601141 10.574747 7.415968 28 C 6.160157 8.572627 7.957316 11.920208 8.801656 29 C 6.600745 9.015210 8.588246 12.954901 9.583139 30 C 5.880929 8.223012 7.978070 12.750069 9.107336 31 C 4.529793 6.853295 6.614051 11.494412 7.765744 32 H 6.754217 7.927590 7.009401 8.735059 7.060669 33 H 5.728109 7.641380 7.205276 11.208751 8.040127 34 H 2.512998 4.260460 3.235789 7.105551 3.817638 35 H 2.123483 4.279264 4.344738 9.821034 5.712843 36 H 3.505887 1.079785 2.212417 6.628443 2.942831 37 H 4.851032 2.753405 2.735395 4.592862 2.164138 38 H 6.887002 5.087434 4.658454 2.677260 3.413850 39 H 6.187891 5.896858 4.641168 2.680514 3.412981 40 H 3.776500 4.041767 2.689429 4.604382 2.152912 41 H 4.935829 7.197929 6.344247 9.831012 6.973423 42 H 7.666968 10.083769 9.667139 13.976288 10.656426 43 H 6.514790 8.766257 8.664323 13.629486 9.868489 44 H 3.383651 5.123770 4.980973 9.829577 6.085386 45 H 2.562647 3.914042 3.504154 8.066867 4.427406 46 H 2.773462 4.833458 4.219202 8.604474 5.112962 47 H 2.706073 4.527670 4.430324 9.473045 5.615152 48 H 3.444870 5.739239 5.430044 10.269105 6.550526 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791987 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056528 9.095792 9.049581 7.933937 6.724031 27 C 8.749930 9.656568 9.412095 8.184996 7.101158 28 C 10.136336 11.045061 10.780464 9.535015 8.474066 29 C 10.879597 11.888230 11.752362 10.563538 9.421174 30 C 10.338515 11.446459 11.473128 10.378525 9.147823 31 C 8.974764 10.105388 10.189667 9.143805 7.881698 32 H 7.855970 8.274798 7.956549 7.160756 6.681180 33 H 9.078637 10.023364 10.049134 9.118310 8.074659 34 H 5.150967 6.029257 5.858535 4.725100 3.545964 35 H 6.823444 8.092378 8.418697 7.550271 6.173365 36 H 2.939045 4.264736 5.292384 5.299051 4.298816 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150587 1.084555 2.158757 3.410030 3.878070 39 H 3.876541 3.410335 2.157938 1.084567 2.150665 40 H 3.398994 3.877041 3.402012 2.146149 1.083502 41 H 8.325478 9.117192 8.739818 7.459929 6.478228 42 H 11.958561 12.956557 12.793321 11.585422 10.464631 43 H 11.051243 12.211767 12.323798 11.277221 10.013849 44 H 7.057092 8.207278 8.512234 7.725234 6.493849 45 H 5.382528 6.473503 6.758714 6.023402 4.835895 46 H 6.474204 7.459734 7.337196 6.171940 4.941969 47 H 6.820101 7.975186 8.127806 7.152625 5.839736 48 H 7.862405 8.963499 8.961275 7.839302 6.557017 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389584 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608528 5.552694 6.370219 7.159439 7.203400 33 H 3.046372 3.482214 3.864019 3.894180 3.497782 34 H 3.210471 3.628374 5.017537 5.901056 5.656546 35 H 2.760783 4.045450 5.002272 5.054810 4.096377 36 H 7.316612 8.353889 9.641770 10.052965 9.215734 37 H 8.362577 9.194748 10.564943 11.193129 10.528468 38 H 10.075344 10.680454 12.069459 12.882069 12.394450 39 H 8.152816 8.219699 9.519492 10.642630 10.599185 40 H 5.901716 6.164519 7.518516 8.516795 8.335216 41 H 2.150438 1.081448 2.148980 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735112 3.975683 4.905541 4.957447 4.026893 45 H 3.466034 4.490315 5.710144 6.129017 5.425073 46 H 3.341353 3.693096 4.797938 5.510390 5.281691 47 H 4.030026 4.760410 5.691283 6.022919 5.463815 48 H 2.684624 3.214286 3.975767 4.304628 3.919470 31 32 33 34 35 31 C 0.000000 32 H 6.478363 0.000000 33 H 3.043900 4.167445 0.000000 34 H 4.450262 4.861950 4.851618 0.000000 35 H 2.821431 7.141199 4.800963 3.538619 0.000000 36 H 7.849383 8.732309 8.573171 5.297247 5.226279 37 H 9.144970 8.351070 9.286494 5.692261 6.842751 38 H 11.039555 9.045841 10.877621 7.055889 8.965062 39 H 9.438876 7.172358 9.364337 4.994306 8.083595 40 H 7.124836 6.295298 7.463749 2.746024 5.624411 41 H 3.373394 5.179406 4.030209 3.191448 4.534350 42 H 3.394537 7.931513 4.656365 6.953835 6.063530 43 H 2.135925 8.004482 4.045221 6.574026 4.562385 44 H 2.793726 5.177805 2.739591 3.623332 2.602758 45 H 4.102854 4.600615 3.820591 2.524058 3.065588 46 H 4.280473 7.318533 6.165948 2.697498 3.063261 47 H 4.465693 8.553280 6.812673 3.957093 2.528873 48 H 3.114183 7.831492 5.680815 3.791717 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317138 0.000000 38 H 4.726817 2.461832 0.000000 39 H 6.313653 4.961178 4.304435 0.000000 40 H 4.768526 4.301877 4.961565 2.477192 0.000000 41 H 8.273627 8.881351 10.163107 7.390571 5.495521 42 H 11.117508 12.276673 13.954809 11.624528 9.541408 43 H 9.708791 11.156304 13.127258 11.552083 9.245120 44 H 6.014410 7.080900 9.019209 8.232743 6.046750 45 H 4.819564 5.503837 7.300432 6.585285 4.514219 46 H 5.847159 6.912973 8.486588 6.394259 4.059098 47 H 5.423661 7.010776 8.907462 7.566574 5.176784 48 H 6.739570 8.146677 9.955341 8.099992 5.714607 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464173 5.954514 4.501021 0.000000 45 H 4.570537 7.184635 6.069117 1.775148 0.000000 46 H 3.531458 6.473053 6.116029 4.770347 4.395221 47 H 4.927673 6.944877 6.045172 4.950741 4.850770 48 H 3.565331 5.207897 4.621230 4.449632 4.754612 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319812 0.0727029 0.0650476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2302584081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1716192347 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000165 0.000131 -0.000125 Rot= 1.000000 -0.000004 -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. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000098 -0.000000524 -0.000000445 2 9 -0.000000056 -0.000000313 -0.000000257 3 9 0.000000579 0.000000402 0.000000252 4 8 0.000000141 0.000000156 0.000000110 5 7 -0.000000399 0.000000241 0.000000106 6 7 -0.000000330 0.000000271 0.000000270 7 7 -0.000000526 0.000000439 0.000000320 8 7 0.000000030 -0.000000111 -0.000000014 9 7 -0.000000146 0.000000394 0.000000417 10 6 -0.000000548 0.000000329 0.000000477 11 6 -0.000000356 0.000000170 0.000000214 12 6 -0.000000238 -0.000000169 0.000000033 13 6 0.000000078 -0.000000039 0.000000021 14 6 0.000000174 -0.000000241 -0.000000272 15 6 0.000000488 -0.000000220 -0.000000263 16 6 0.000000035 -0.000000353 -0.000000213 17 6 -0.000000029 -0.000000469 -0.000000338 18 6 -0.000000074 -0.000000233 -0.000000206 19 6 -0.000000263 0.000000365 0.000000181 20 6 -0.000000077 -0.000000078 -0.000000102 21 6 -0.000000232 -0.000000164 -0.000000095 22 6 -0.000000227 -0.000000033 -0.000000035 23 6 -0.000000172 0.000000189 0.000000152 24 6 -0.000000044 0.000000256 0.000000231 25 6 0.000000058 0.000000097 0.000000142 26 6 0.000000179 -0.000000032 -0.000000047 27 6 0.000000294 0.000000231 0.000000085 28 6 0.000000379 0.000000214 0.000000192 29 6 0.000000396 0.000000082 0.000000001 30 6 0.000000217 -0.000000106 -0.000000092 31 6 0.000000169 -0.000000109 -0.000000117 32 1 -0.000000543 0.000000564 0.000000534 33 1 -0.000000358 0.000000123 0.000000132 34 1 0.000000080 0.000000114 0.000000043 35 1 0.000000118 -0.000000328 -0.000000305 36 1 -0.000000199 -0.000000520 -0.000000447 37 1 -0.000000374 -0.000000306 -0.000000208 38 1 -0.000000413 -0.000000065 -0.000000030 39 1 0.000000107 0.000000405 0.000000315 40 1 0.000000170 0.000000148 0.000000133 41 1 0.000000377 0.000000288 0.000000221 42 1 0.000000421 0.000000119 0.000000047 43 1 0.000000172 -0.000000218 -0.000000203 44 1 -0.000000317 -0.000000175 -0.000000144 45 1 -0.000000325 -0.000000088 -0.000000090 46 1 0.000000577 -0.000000106 -0.000000133 47 1 0.000000538 -0.000000380 -0.000000345 48 1 0.000000570 -0.000000215 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000579 RMS 0.000000275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000023 Search for a local minimum. Step number 74 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 22 24 26 27 28 29 36 40 41 45 46 47 48 20 49 50 51 52 53 54 55 56 58 61 65 66 68 70 71 72 73 74 DE= -1.58D-09 DEPred=-1.73D-09 R= 9.12D-01 Trust test= 9.12D-01 RLast= 8.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00135 0.00191 0.00244 0.00276 0.00426 Eigenvalues --- 0.00723 0.00839 0.00996 0.01380 0.01534 Eigenvalues --- 0.01672 0.01787 0.01959 0.01995 0.02037 Eigenvalues --- 0.02067 0.02079 0.02089 0.02117 0.02144 Eigenvalues --- 0.02153 0.02166 0.02172 0.02186 0.02192 Eigenvalues --- 0.02204 0.02232 0.02262 0.02275 0.02370 Eigenvalues --- 0.02490 0.03224 0.03428 0.04309 0.04527 Eigenvalues --- 0.04818 0.04927 0.05317 0.05486 0.05571 Eigenvalues --- 0.05592 0.05777 0.06200 0.06832 0.07276 Eigenvalues --- 0.07622 0.07959 0.08221 0.09527 0.12430 Eigenvalues --- 0.12856 0.13801 0.14319 0.15003 0.15380 Eigenvalues --- 0.15452 0.15740 0.15943 0.15979 0.16016 Eigenvalues --- 0.16022 0.16090 0.16131 0.16524 0.17053 Eigenvalues --- 0.18935 0.19198 0.19834 0.20603 0.20766 Eigenvalues --- 0.21873 0.22153 0.22248 0.22724 0.23167 Eigenvalues --- 0.23655 0.23750 0.24271 0.24672 0.24796 Eigenvalues --- 0.25104 0.25266 0.25522 0.25628 0.26195 Eigenvalues --- 0.27627 0.28049 0.28892 0.29111 0.30360 Eigenvalues --- 0.31285 0.31849 0.32589 0.34040 0.34220 Eigenvalues --- 0.34418 0.34500 0.34791 0.34984 0.35365 Eigenvalues --- 0.35406 0.35495 0.35571 0.35684 0.35809 Eigenvalues --- 0.35998 0.36256 0.36670 0.37197 0.37781 Eigenvalues --- 0.37903 0.38462 0.40031 0.40442 0.41476 Eigenvalues --- 0.43396 0.44095 0.44559 0.44899 0.45535 Eigenvalues --- 0.45712 0.46157 0.46299 0.47272 0.48141 Eigenvalues --- 0.48619 0.48887 0.49536 0.50363 0.51881 Eigenvalues --- 0.52416 0.54050 0.55870 0.56089 0.63358 Eigenvalues --- 0.63903 0.76216 1.26213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.82568977D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. 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-0.00014 D98 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D99 3.13953 0.00000 0.00000 0.00000 0.00000 3.13953 D100 0.00440 0.00000 0.00000 0.00000 0.00000 0.00440 D101 -3.10853 -0.00000 0.00000 -0.00000 -0.00000 -3.10853 D102 0.02069 -0.00000 0.00000 -0.00000 -0.00000 0.02069 D103 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D104 3.12810 -0.00000 -0.00000 -0.00000 -0.00000 3.12810 D105 -0.02575 -0.00000 -0.00000 0.00000 0.00000 -0.02575 D106 3.10602 0.00000 -0.00000 0.00000 0.00000 3.10602 D107 -3.13252 -0.00000 -0.00000 -0.00000 -0.00000 -3.13252 D108 -0.00074 0.00000 -0.00000 0.00000 0.00000 -0.00074 D109 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D110 0.00229 0.00000 0.00000 0.00000 0.00000 0.00229 D111 0.01289 -0.00000 0.00000 -0.00000 0.00000 0.01289 D112 -3.12686 -0.00000 0.00000 -0.00000 -0.00000 -3.12686 D113 -3.14126 0.00000 -0.00000 0.00000 -0.00000 -3.14127 D114 -0.00162 0.00000 -0.00000 0.00000 0.00000 -0.00162 D115 -0.00152 0.00000 -0.00000 0.00000 0.00000 -0.00152 D116 3.13813 0.00000 -0.00000 0.00000 0.00000 3.13813 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D119 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D120 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D121 3.13344 0.00000 -0.00000 0.00000 0.00000 3.13344 D122 0.00150 -0.00000 0.00000 -0.00000 0.00000 0.00150 D123 -0.00814 0.00000 -0.00000 0.00000 0.00000 -0.00814 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.502699D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012836 7.924343 6.660128 2 9 0 -2.047352 10.794583 2.836742 3 9 0 2.376558 9.523822 -0.064616 4 8 0 1.081049 8.395020 4.428876 5 7 0 1.118276 11.148977 5.103255 6 7 0 2.119152 10.854323 5.976999 7 7 0 2.779788 12.463125 4.512591 8 7 0 -0.512580 7.355221 6.483317 9 7 0 3.788987 4.319995 12.032119 10 6 0 3.084692 11.670578 5.580851 11 6 0 1.538748 12.101068 4.236757 12 6 0 -0.117579 10.395735 5.122930 13 6 0 -0.068498 9.165838 4.163055 14 6 0 -1.364868 8.293859 4.347394 15 6 0 -1.341894 7.065299 3.418091 16 6 0 -1.496071 7.845182 5.780784 17 6 0 -2.218981 7.247901 8.040325 18 6 0 -0.892237 7.016362 7.771539 19 6 0 2.999900 4.781357 11.312371 20 6 0 0.106391 6.451573 8.694449 21 6 0 -0.134378 6.378046 10.077390 22 6 0 0.807504 5.830390 10.936992 23 6 0 2.025054 5.346964 10.427789 24 6 0 2.280104 5.425265 9.048958 25 6 0 1.329641 5.971714 8.196308 26 6 0 0.045848 9.656483 2.720279 27 6 0 1.172539 9.349270 1.951804 28 6 0 1.280196 9.835483 0.654519 29 6 0 0.300893 10.631985 0.073377 30 6 0 -0.828027 10.946907 0.829183 31 6 0 -0.932511 10.457540 2.123323 32 1 0 4.041245 11.700804 6.083777 33 1 0 0.914536 12.485601 3.442681 34 1 0 0.968412 8.011567 5.318403 35 1 0 -2.228176 8.916149 4.099643 36 1 0 -2.765642 7.040889 8.948203 37 1 0 -1.057985 6.769534 10.490729 38 1 0 0.614184 5.780892 12.003030 39 1 0 3.220621 5.055701 8.655084 40 1 0 1.525120 6.026220 7.131979 41 1 0 1.961839 8.743145 2.375063 42 1 0 0.426967 10.992440 -0.940756 43 1 0 -1.626504 11.563830 0.433155 44 1 0 -0.946165 11.052337 4.852962 45 1 0 -0.255052 10.056686 6.149957 46 1 0 -0.444958 6.473758 3.611349 47 1 0 -2.223069 6.440139 3.585299 48 1 0 -1.332243 7.379107 2.371522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877368 0.000000 3 F 8.765049 5.440927 0.000000 4 O 4.686141 4.252021 4.810822 0.000000 5 N 5.467010 3.909460 5.561591 2.835569 0.000000 6 N 5.948844 5.217714 6.191737 3.085857 1.360883 7 N 7.665961 5.375294 5.454624 4.409331 2.199203 8 N 2.570300 5.242351 7.478327 2.800279 4.353946 9 N 9.386927 12.670363 13.244084 9.041463 10.088451 10 C 7.237331 5.885183 6.081227 4.008854 2.089727 11 C 6.635863 4.065348 5.083889 3.739143 1.354287 12 C 4.105273 3.018238 5.821648 2.433368 1.447445 13 C 4.055344 2.885789 4.896902 1.409355 2.495045 14 C 2.863753 3.000246 5.914128 2.449364 3.858630 15 C 3.747107 3.839687 5.656896 2.942872 5.056544 16 C 1.755019 4.203601 7.209978 2.961675 4.267190 17 C 1.729948 6.299658 9.591083 5.024803 5.914563 18 C 2.560587 6.321509 8.853119 4.119217 5.314170 19 C 8.226465 11.552919 12.341611 8.007687 9.090666 20 C 4.004634 7.603491 9.555815 4.787699 5.998849 21 C 4.728026 8.694380 10.911507 6.119735 7.005208 22 C 6.105014 9.920054 11.710626 7.000552 7.900407 23 C 6.798418 10.192401 11.298684 6.794758 7.926932 24 C 6.321955 9.281599 9.993233 5.621595 7.048354 25 C 5.002971 7.961727 9.052976 4.486396 6.034542 26 C 5.279988 2.385439 3.633930 2.362675 3.009354 27 C 6.458800 3.638645 2.355012 2.656096 3.629536 28 C 7.625610 4.093231 1.347701 4.044795 4.641415 29 C 7.854770 3.629997 2.357000 4.958127 5.122018 30 C 6.921647 2.353773 3.618482 4.807753 4.700704 31 C 5.597092 1.365809 4.075395 3.691068 3.682907 32 H 8.022088 6.959561 6.731506 4.735996 3.132041 33 H 6.825049 3.464027 4.817756 4.211075 2.141396 34 H 4.202163 4.795691 5.765994 0.975183 3.148347 35 H 2.855776 2.270712 6.238100 3.366146 4.146263 36 H 2.465133 7.208059 10.669493 6.087283 6.837019 37 H 4.452924 8.704217 11.436674 6.630516 7.276023 38 H 6.804135 10.781544 12.757098 8.026172 8.756559 39 H 7.145974 9.723138 9.834110 5.795658 7.359576 40 H 4.941514 7.344992 8.046686 3.621489 5.524842 41 H 6.616616 4.527158 2.594896 2.261665 3.733987 42 H 8.889258 4.520054 2.593330 6.000613 6.085432 43 H 7.344588 2.558532 4.520389 5.773906 5.432840 44 H 4.161890 2.311752 6.128574 3.369092 2.081802 45 H 3.523143 3.838518 6.769803 2.740149 2.043211 46 H 4.241846 4.673030 5.547662 2.586174 5.150452 47 H 3.504450 4.421809 6.632311 3.930697 5.970086 48 H 4.638299 3.520410 4.928466 3.329979 5.261114 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407503 6.388594 0.000000 9 N 9.063678 11.129795 7.648874 0.000000 10 C 1.324943 1.364653 5.690089 9.805404 0.000000 11 C 2.218037 1.321874 5.637202 11.241723 2.093288 12 C 2.437766 3.611281 3.354311 9.995637 3.476989 13 C 3.305629 4.371157 2.976434 10.014218 4.269248 14 C 4.620604 5.881177 2.483869 10.070194 5.720335 15 C 5.734418 6.879151 3.188641 10.395389 6.743945 16 C 4.707787 6.420022 1.304174 8.912798 5.971349 17 C 6.006912 8.039351 2.312487 7.784776 7.330623 18 C 5.197959 7.332921 1.385092 6.880173 6.502061 19 C 8.131594 10.261336 6.502465 1.163422 8.962080 20 C 5.551572 7.795752 2.467551 5.407881 6.767775 21 C 6.475234 8.745715 3.743697 4.842451 7.654551 22 C 7.180658 9.442246 4.889064 3.517078 8.245097 23 C 7.081623 9.284338 5.102111 2.596151 8.037644 24 C 6.239992 8.388074 4.255153 3.521022 7.188815 25 C 5.421118 7.603361 2.870924 4.846649 6.511364 26 C 4.042231 4.308602 4.446134 11.366598 4.634008 27 C 4.400392 4.340158 5.229767 11.565126 4.713256 28 C 5.483673 4.902856 6.583360 12.890478 5.558105 29 C 6.181282 5.404129 7.244740 13.964939 6.257834 30 C 5.932490 5.374266 6.705889 13.810813 6.197695 31 C 4.931622 4.848932 5.367520 12.575620 5.437268 32 H 2.102944 2.154305 6.307221 9.482760 1.081130 33 H 3.245756 2.150437 6.132122 12.195000 3.153666 34 H 3.136752 4.873067 1.995283 8.164394 4.235077 35 H 5.116663 6.150713 3.325909 10.966086 6.165016 36 H 6.872520 8.934601 3.354215 7.738020 8.185321 37 H 6.866837 9.104044 4.086545 5.645287 8.080155 38 H 8.019830 10.268824 5.849387 3.494916 9.057383 39 H 6.481465 8.498500 4.892969 3.502666 7.295614 40 H 4.999743 7.061808 2.517782 5.661066 6.057808 41 H 4.178009 4.367644 4.992678 10.777822 4.484166 42 H 7.123054 6.118633 8.320395 14.970644 7.074937 43 H 6.728116 6.071733 7.453703 14.708387 6.978936 44 H 3.270907 3.998612 4.063831 10.921830 4.142444 45 H 2.510574 4.205017 2.734111 9.157713 3.752654 46 H 5.600027 6.861759 3.004955 9.668213 6.583639 47 H 6.637780 7.884466 3.487357 10.582466 7.714405 48 H 6.081835 6.880422 4.192765 11.353955 6.944482 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347274 1.560902 0.000000 14 C 4.789370 2.564189 1.573183 0.000000 15 C 5.858949 3.936652 2.566861 1.540614 0.000000 16 C 5.450386 2.972933 2.529653 1.507691 2.492851 17 C 7.220865 4.778697 4.830764 3.932083 4.708256 18 C 6.652714 4.362956 4.280182 3.685126 4.376883 19 C 10.284817 8.919030 8.930368 8.938667 9.294473 20 C 7.337538 5.325629 5.285013 4.945251 5.505828 21 C 8.346575 6.378776 6.538768 6.165817 6.802696 22 C 9.205937 7.449931 7.601238 7.362790 7.916993 23 C 9.175145 7.630366 7.629787 7.559561 7.963974 24 C 8.262762 6.772603 6.586340 6.604495 6.893130 25 C 7.300051 5.577818 5.331449 5.240885 5.582507 26 C 3.241057 2.519113 1.528205 2.548405 3.021093 27 C 3.595484 3.579878 2.542331 3.645707 3.699850 28 C 4.246428 4.715332 3.818013 4.796905 4.710266 29 C 4.585217 5.072368 4.360218 5.148671 5.158208 30 C 4.306421 4.386888 3.855358 4.438994 4.693973 31 C 3.643474 3.108950 2.564277 3.132880 3.653945 32 H 3.135951 4.463435 5.196654 6.621809 7.587619 33 H 1.080769 2.873332 3.536399 4.856428 5.871265 34 H 4.268403 2.627136 1.934517 2.542979 3.137535 35 H 4.934797 2.773249 2.174988 1.092669 2.162326 36 H 8.144379 5.735847 5.889621 4.969864 5.710499 37 H 8.618610 6.545759 6.838189 6.337058 7.084511 38 H 10.055567 8.316732 8.566745 8.297012 8.898152 39 H 8.484546 7.220502 6.920250 7.075915 7.230569 40 H 6.729508 5.082066 4.605576 4.609570 4.805458 41 H 3.862714 3.821754 2.738221 3.893447 3.849380 42 H 5.410337 6.117260 5.443422 6.201415 6.127875 43 H 4.977432 5.063130 4.699989 5.107096 5.406258 44 H 2.766647 1.091129 2.192065 2.835510 4.255812 45 H 3.325289 1.090246 2.185450 2.754720 4.194367 46 H 5.999403 4.215917 2.773697 2.168125 1.091680 47 H 6.828014 4.737524 3.522132 2.180270 1.093276 48 H 5.832547 4.259776 2.828259 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373356 0.000000 19 C 7.758816 6.635273 5.716770 0.000000 20 C 3.605478 2.543496 1.472415 4.244471 0.000000 21 C 4.739991 3.041686 2.509730 3.728041 1.405667 22 C 5.996026 4.422627 3.783614 2.459264 2.430314 23 C 6.343033 5.227368 4.284056 1.432732 2.811742 24 C 5.549456 4.957934 3.771887 2.460846 2.429818 25 C 4.162846 3.774348 2.491678 3.730491 1.405259 26 C 3.876211 6.263674 5.776286 10.311029 6.779810 27 C 4.903554 7.279302 6.601142 10.574747 7.415968 28 C 6.160158 8.572628 7.957316 11.920209 8.801656 29 C 6.600745 9.015212 8.588247 12.954901 9.583139 30 C 5.880929 8.223014 7.978071 12.750069 9.107336 31 C 4.529794 6.853298 6.614051 11.494412 7.765744 32 H 6.754220 7.927601 7.009406 8.735064 7.060673 33 H 5.728109 7.641385 7.205277 11.208752 8.040128 34 H 2.512997 4.260460 3.235788 7.105551 3.817637 35 H 2.123484 4.279265 4.344738 9.821035 5.712843 36 H 3.505887 1.079785 2.212416 6.628442 2.942831 37 H 4.851033 2.753403 2.735396 4.592862 2.164138 38 H 6.887003 5.087433 4.658454 2.677260 3.413850 39 H 6.187890 5.896859 4.641168 2.680514 3.412981 40 H 3.776499 4.041768 2.689429 4.604382 2.152912 41 H 4.935829 7.197930 6.344248 9.831012 6.973423 42 H 7.666968 10.083770 9.667139 13.976289 10.656426 43 H 6.514790 8.766260 8.664324 13.629486 9.868489 44 H 3.383651 5.123776 4.980974 9.829577 6.085386 45 H 2.562648 3.914050 3.504156 8.066866 4.427406 46 H 2.773462 4.833455 4.219202 8.604476 5.112963 47 H 2.706072 4.527665 4.430322 9.473046 5.615152 48 H 3.444870 5.739237 5.430044 10.269106 6.550526 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056532 9.095795 9.049581 7.933933 6.724027 27 C 8.749934 9.656571 9.412096 8.184993 7.101154 28 C 10.136340 11.045065 10.780464 9.535011 8.474062 29 C 10.879601 11.888233 11.752362 10.563534 9.421170 30 C 10.338518 11.446462 11.473128 10.378521 9.147819 31 C 8.974768 10.105391 10.189667 9.143801 7.881694 32 H 7.855986 8.274813 7.956553 7.160747 6.681171 33 H 9.078645 10.023372 10.049135 9.118303 8.074651 34 H 5.150970 6.029259 5.858534 4.725096 3.545958 35 H 6.823446 8.092379 8.418698 7.550270 6.173364 36 H 2.939043 4.264734 5.292383 5.299051 4.298817 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150587 1.084555 2.158757 3.410030 3.878070 39 H 3.876540 3.410334 2.157938 1.084567 2.150665 40 H 3.398994 3.877041 3.402011 2.146149 1.083502 41 H 8.325482 9.117195 8.739818 7.459925 6.478224 42 H 11.958565 12.956560 12.793322 11.585419 10.464628 43 H 11.051247 12.211770 12.323798 11.277217 10.013845 44 H 7.057098 8.207283 8.512233 7.725227 6.493842 45 H 5.382535 6.473508 6.758714 6.023395 4.835887 46 H 6.474203 7.459734 7.337198 6.171944 4.941973 47 H 6.820098 7.975184 8.127807 7.152629 5.839741 48 H 7.862404 8.963499 8.961277 7.839305 6.557020 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450529 2.795530 2.389639 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608526 5.552691 6.370216 7.159435 7.203397 33 H 3.046373 3.482219 3.864024 3.894183 3.497782 34 H 3.210471 3.628375 5.017538 5.901056 5.656546 35 H 2.760784 4.045450 5.002272 5.054810 4.096377 36 H 7.316615 8.353890 9.641771 10.052967 9.215737 37 H 8.362585 9.194755 10.564950 11.193136 10.528475 38 H 10.075350 10.680459 12.069464 12.882075 12.394455 39 H 8.152809 8.219692 9.519486 10.642624 10.599178 40 H 5.901708 6.164510 7.518508 8.516787 8.335208 41 H 2.150438 1.081449 2.148980 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735112 3.975684 4.905542 4.957447 4.026893 45 H 3.466034 4.490316 5.710145 6.129018 5.425073 46 H 3.341352 3.693095 4.797936 5.510389 5.281690 47 H 4.030026 4.760410 5.691282 6.022919 5.463815 48 H 2.684624 3.214286 3.975766 4.304627 3.919469 31 32 33 34 35 31 C 0.000000 32 H 6.478360 0.000000 33 H 3.043899 4.167445 0.000000 34 H 4.450261 4.861951 4.851620 0.000000 35 H 2.821431 7.141199 4.800961 3.538619 0.000000 36 H 7.849386 8.732322 8.573177 5.297247 5.226280 37 H 9.144978 8.351095 9.286508 5.692266 6.842754 38 H 11.039561 9.045864 10.877633 7.055893 8.965063 39 H 9.438870 7.172338 9.364325 4.994300 8.083594 40 H 7.124828 6.295277 7.463734 2.746012 5.624410 41 H 3.373394 5.179405 4.030214 3.191450 4.534350 42 H 3.394537 7.931509 4.656369 6.953836 6.063530 43 H 2.135925 8.004478 4.045219 6.574026 4.562385 44 H 2.793725 5.177805 2.739588 3.623331 2.602757 45 H 4.102854 4.600616 3.820589 2.524056 3.065588 46 H 4.280473 7.318533 6.165949 2.697500 3.063262 47 H 4.465694 8.553281 6.812673 3.957093 2.528874 48 H 3.114183 7.831492 5.680816 3.791718 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317134 0.000000 38 H 4.726815 2.461832 0.000000 39 H 6.313654 4.961178 4.304434 0.000000 40 H 4.768528 4.301878 4.961564 2.477192 0.000000 41 H 8.273628 8.881358 10.163112 7.390564 5.495512 42 H 11.117509 12.276680 13.954815 11.624522 9.541401 43 H 9.708794 11.156312 13.127264 11.552077 9.245113 44 H 6.014417 7.080912 9.019217 8.232732 6.046736 45 H 4.819572 5.503851 7.300442 6.585273 4.514204 46 H 5.847156 6.912971 8.486587 6.394264 4.059105 47 H 5.423655 7.010770 8.907458 7.566581 5.176793 48 H 6.739567 8.146675 9.955341 8.099996 5.714611 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464173 5.954515 4.501020 0.000000 45 H 4.570538 7.184636 6.069117 1.775149 0.000000 46 H 3.531457 6.473051 6.116028 4.770346 4.395221 47 H 4.927673 6.944876 6.045173 4.950740 4.850770 48 H 3.565331 5.207896 4.621230 4.449632 4.754612 46 47 48 46 H 0.000000 47 H 1.778620 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319811 0.0727029 0.0650475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2301375481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1714983743 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000004 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000106 -0.000000510 -0.000000495 2 9 0.000000023 -0.000000339 -0.000000307 3 9 0.000000555 0.000000411 0.000000284 4 8 0.000000245 0.000000134 0.000000037 5 7 -0.000000436 0.000000258 0.000000084 6 7 -0.000000486 0.000000224 0.000000281 7 7 -0.000000398 0.000000398 0.000000425 8 7 0.000000012 -0.000000165 -0.000000235 9 7 -0.000000228 0.000000443 0.000000322 10 6 -0.000000461 0.000000462 0.000000318 11 6 -0.000000414 0.000000117 0.000000253 12 6 -0.000000175 -0.000000031 -0.000000037 13 6 0.000000047 -0.000000138 0.000000030 14 6 0.000000164 -0.000000172 -0.000000198 15 6 0.000000400 -0.000000259 -0.000000224 16 6 0.000000097 -0.000000320 -0.000000235 17 6 -0.000000273 -0.000000378 -0.000000411 18 6 0.000000119 -0.000000271 -0.000000147 19 6 -0.000000164 0.000000325 0.000000304 20 6 -0.000000093 -0.000000078 -0.000000022 21 6 -0.000000330 -0.000000135 -0.000000085 22 6 -0.000000256 -0.000000026 0.000000043 23 6 -0.000000084 0.000000127 0.000000205 24 6 0.000000092 0.000000194 0.000000239 25 6 0.000000035 0.000000129 -0.000000011 26 6 0.000000142 -0.000000038 0.000000023 27 6 0.000000361 0.000000154 0.000000171 28 6 0.000000443 0.000000193 0.000000133 29 6 0.000000356 0.000000105 0.000000020 30 6 0.000000163 -0.000000079 -0.000000103 31 6 0.000000077 -0.000000100 -0.000000097 32 1 -0.000000608 0.000000567 0.000000528 33 1 -0.000000343 0.000000132 0.000000139 34 1 0.000000084 0.000000131 0.000000023 35 1 0.000000148 -0.000000417 -0.000000292 36 1 -0.000000251 -0.000000538 -0.000000347 37 1 -0.000000358 -0.000000288 -0.000000230 38 1 -0.000000419 -0.000000045 -0.000000007 39 1 0.000000109 0.000000384 0.000000292 40 1 0.000000158 0.000000148 0.000000122 41 1 0.000000328 0.000000320 0.000000208 42 1 0.000000440 0.000000115 0.000000056 43 1 0.000000190 -0.000000239 -0.000000191 44 1 -0.000000289 -0.000000158 -0.000000088 45 1 -0.000000336 -0.000000127 -0.000000042 46 1 0.000000526 -0.000000061 -0.000000133 47 1 0.000000627 -0.000000336 -0.000000387 48 1 0.000000567 -0.000000223 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000627 RMS 0.000000276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000033 Search for a local minimum. Step number 75 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 24 26 27 28 29 30 35 36 40 41 46 47 48 20 49 50 51 52 53 54 55 56 58 61 65 66 68 70 71 72 73 75 Trust test= 0.00D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00184 0.00215 0.00303 0.00341 0.00434 Eigenvalues --- 0.00711 0.00757 0.01017 0.01222 0.01510 Eigenvalues --- 0.01657 0.01781 0.01880 0.01946 0.02008 Eigenvalues --- 0.02048 0.02082 0.02095 0.02121 0.02142 Eigenvalues --- 0.02154 0.02165 0.02167 0.02174 0.02194 Eigenvalues --- 0.02206 0.02224 0.02234 0.02286 0.02371 Eigenvalues --- 0.02488 0.03108 0.03488 0.04447 0.04587 Eigenvalues --- 0.04855 0.05021 0.05287 0.05525 0.05592 Eigenvalues --- 0.05619 0.05769 0.06221 0.06940 0.07183 Eigenvalues --- 0.07683 0.08142 0.08331 0.09933 0.11800 Eigenvalues --- 0.12982 0.13124 0.13604 0.14928 0.15360 Eigenvalues --- 0.15587 0.15721 0.15942 0.15962 0.15980 Eigenvalues --- 0.16021 0.16093 0.16186 0.16306 0.17096 Eigenvalues --- 0.18819 0.19041 0.19221 0.20404 0.21194 Eigenvalues --- 0.21945 0.22317 0.22528 0.22866 0.23151 Eigenvalues --- 0.23452 0.23921 0.23993 0.24434 0.24759 Eigenvalues --- 0.25076 0.25332 0.25566 0.25718 0.26383 Eigenvalues --- 0.27550 0.27956 0.28813 0.28896 0.29355 Eigenvalues --- 0.30757 0.31985 0.33058 0.33960 0.34190 Eigenvalues --- 0.34405 0.34657 0.34776 0.34907 0.35231 Eigenvalues --- 0.35448 0.35510 0.35606 0.35691 0.35718 Eigenvalues --- 0.36152 0.36370 0.36685 0.37289 0.37626 Eigenvalues --- 0.38273 0.38771 0.39541 0.40645 0.41462 Eigenvalues --- 0.42827 0.43472 0.44239 0.44874 0.45585 Eigenvalues --- 0.46015 0.46359 0.47228 0.47266 0.47578 Eigenvalues --- 0.48342 0.48719 0.49486 0.49695 0.50453 Eigenvalues --- 0.52240 0.53547 0.55311 0.56012 0.61858 Eigenvalues --- 0.62931 0.66340 1.25637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.62747871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.83558684D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 -0.00000 0.00000 0.00000 0.00000 3.31651 R2 3.26913 0.00000 0.00000 -0.00000 -0.00000 3.26913 R3 2.58101 -0.00000 0.00000 -0.00000 -0.00000 2.58100 R4 2.54678 -0.00000 0.00000 -0.00000 -0.00000 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84283 -0.00000 0.00000 0.00000 0.00000 1.84283 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55923 -0.00000 0.00000 -0.00000 -0.00000 2.55923 R9 2.73528 -0.00000 0.00000 -0.00000 -0.00000 2.73527 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.46453 -0.00000 0.00000 0.00000 0.00000 2.46453 R14 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R18 2.94968 0.00000 0.00000 0.00000 0.00000 2.94968 R19 2.06194 -0.00000 0.00000 0.00000 0.00000 2.06194 R20 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R21 2.97288 0.00000 0.00000 0.00000 0.00000 2.97288 R22 2.88789 -0.00000 0.00000 -0.00000 -0.00000 2.88789 R23 2.91134 -0.00000 0.00000 0.00000 0.00000 2.91134 R24 2.84912 -0.00000 0.00000 -0.00000 -0.00000 2.84912 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 -0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78246 0.00000 0.00000 0.00000 0.00000 2.78246 R32 2.70747 -0.00000 0.00000 -0.00000 -0.00000 2.70747 R33 2.65633 0.00000 0.00000 -0.00000 -0.00000 2.65633 R34 2.65555 0.00000 0.00000 0.00000 0.00000 2.65555 R35 2.62256 0.00000 0.00000 0.00000 0.00000 2.62256 R36 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05030 R37 2.65600 0.00000 0.00000 0.00000 0.00000 2.65600 R38 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R39 2.65394 0.00000 0.00000 0.00000 0.00000 2.65394 R40 2.62461 0.00000 0.00000 0.00000 0.00000 2.62461 R41 2.04953 -0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 R43 2.64181 -0.00000 0.00000 0.00000 0.00000 2.64181 R44 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R45 2.62593 -0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62609 R48 2.63539 0.00000 0.00000 -0.00000 -0.00000 2.63539 R49 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62202 -0.00000 0.00000 0.00000 0.00000 2.62202 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 -0.00000 0.00000 -0.00000 -0.00000 1.55631 A2 1.86805 -0.00000 0.00000 0.00000 0.00000 1.86805 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10197 -0.00000 0.00000 -0.00000 -0.00000 2.10197 A5 2.26482 0.00000 0.00000 0.00000 0.00000 2.26482 A6 1.78299 0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78651 -0.00000 0.00000 -0.00000 -0.00000 1.78651 A8 1.96732 -0.00000 0.00000 -0.00000 -0.00000 1.96732 A9 2.01421 0.00000 0.00000 0.00000 0.00000 2.01421 A10 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14790 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A14 2.21194 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95501 0.00000 0.00000 0.00000 0.00000 1.95501 A16 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A17 1.85699 -0.00000 0.00000 -0.00000 -0.00000 1.85699 A18 1.92397 0.00000 0.00000 0.00000 0.00000 1.92398 A19 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A20 1.90124 0.00000 0.00000 -0.00000 -0.00000 1.90124 A21 1.91836 0.00000 0.00000 0.00000 0.00000 1.91836 A22 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A23 1.86778 -0.00000 0.00000 -0.00000 -0.00000 1.86778 A24 1.91640 -0.00000 0.00000 -0.00000 -0.00000 1.91640 A25 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92630 0.00000 0.00000 -0.00000 -0.00000 1.92630 A29 1.88476 -0.00000 0.00000 0.00000 0.00000 1.88476 A30 1.91501 -0.00000 0.00000 0.00000 0.00000 1.91501 A31 1.90622 -0.00000 0.00000 -0.00000 -0.00000 1.90622 A32 1.89262 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A33 1.91514 -0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93021 0.00000 0.00000 0.00000 0.00000 1.93021 A35 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A36 1.90211 -0.00000 0.00000 -0.00000 -0.00000 1.90211 A37 1.89434 -0.00000 0.00000 -0.00000 -0.00000 1.89434 A38 1.89425 -0.00000 0.00000 -0.00000 -0.00000 1.89425 A39 1.98098 0.00000 0.00000 0.00000 0.00000 1.98098 A40 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A41 2.16315 -0.00000 0.00000 -0.00000 -0.00000 2.16315 A42 1.93167 0.00000 0.00000 0.00000 0.00000 1.93167 A43 2.11000 -0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24122 -0.00000 0.00000 -0.00000 -0.00000 2.24122 A45 1.98841 -0.00000 0.00000 0.00000 0.00000 1.98841 A46 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A47 2.21080 0.00000 0.00000 -0.00000 -0.00000 2.21080 A48 2.11830 0.00000 0.00000 -0.00000 -0.00000 2.11830 A49 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A50 2.07144 0.00000 0.00000 0.00000 0.00000 2.07144 A51 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A52 2.09641 -0.00000 0.00000 -0.00000 -0.00000 2.09641 A53 2.07621 0.00000 0.00000 0.00000 0.00000 2.07621 A54 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A55 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A56 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A57 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A58 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A59 2.08730 -0.00000 0.00000 0.00000 0.00000 2.08730 A60 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A61 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A62 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A64 2.08068 -0.00000 0.00000 -0.00000 -0.00000 2.08068 A65 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A66 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13486 0.00000 0.00000 0.00000 0.00000 2.13486 A68 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 A69 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13692 -0.00000 0.00000 -0.00000 -0.00000 2.13692 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07922 -0.00000 0.00000 -0.00000 -0.00000 2.07922 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07833 0.00000 0.00000 -0.00000 -0.00000 2.07833 A81 2.08230 0.00000 0.00000 -0.00000 -0.00000 2.08230 A82 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 A83 2.15023 -0.00000 0.00000 -0.00000 -0.00000 2.15023 A84 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 A85 3.14451 0.00000 0.00000 0.00000 0.00000 3.14451 D1 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D2 3.13233 0.00000 0.00000 0.00000 0.00000 3.13234 D3 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D4 -3.11018 -0.00000 0.00000 0.00000 0.00000 -3.11018 D5 1.16545 0.00000 0.00000 0.00000 0.00000 1.16545 D6 -0.95004 -0.00000 0.00000 0.00000 0.00000 -0.95003 D7 -3.04872 -0.00000 0.00000 0.00000 0.00000 -3.04872 D8 0.01089 0.00000 0.00000 0.00000 0.00000 0.01089 D9 3.06182 0.00000 0.00000 -0.00000 -0.00000 3.06182 D10 -0.01325 -0.00000 0.00000 -0.00000 -0.00000 -0.01325 D11 3.12866 -0.00000 0.00000 0.00000 0.00000 3.12866 D12 -3.05311 0.00000 0.00000 0.00000 0.00000 -3.05311 D13 0.08880 0.00000 0.00000 0.00000 0.00000 0.08880 D14 -1.58484 0.00000 0.00000 -0.00000 -0.00000 -1.58484 D15 2.55981 -0.00000 0.00000 -0.00001 -0.00001 2.55980 D16 0.50870 -0.00000 0.00000 -0.00000 -0.00000 0.50870 D17 1.44553 -0.00000 0.00000 -0.00000 -0.00000 1.44553 D18 -0.69301 -0.00000 0.00000 -0.00001 -0.00001 -0.69301 D19 -2.74411 -0.00000 0.00000 -0.00001 -0.00001 -2.74412 D20 -0.00549 0.00000 0.00000 -0.00000 -0.00000 -0.00549 D21 3.12874 -0.00000 0.00000 -0.00000 -0.00000 3.12873 D22 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D23 -3.13618 0.00000 0.00000 0.00000 0.00000 -3.13618 D24 0.00909 0.00000 0.00000 0.00000 0.00000 0.00909 D25 -3.13284 0.00000 0.00000 -0.00000 -0.00000 -3.13284 D26 -0.00680 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D27 -3.13937 -0.00000 0.00000 -0.00001 -0.00001 -3.13938 D28 0.01285 0.00000 0.00000 0.00000 0.00000 0.01286 D29 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0.00000 0.00000 0.00000 0.00000 0.02069 D103 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D104 3.12810 -0.00000 0.00000 0.00000 0.00000 3.12810 D105 -0.02575 -0.00000 0.00000 0.00000 0.00000 -0.02575 D106 3.10602 -0.00000 0.00000 0.00000 0.00000 3.10602 D107 -3.13252 -0.00000 0.00000 -0.00000 -0.00000 -3.13252 D108 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00229 -0.00000 0.00000 -0.00000 -0.00000 0.00229 D111 0.01289 -0.00000 0.00000 -0.00000 -0.00000 0.01289 D112 -3.12686 0.00000 0.00000 -0.00000 -0.00000 -3.12686 D113 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D115 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D116 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D120 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D121 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D122 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00150 D123 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.683278D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012831 7.924353 6.660129 2 9 0 -2.047355 10.794578 2.836740 3 9 0 2.376561 9.523830 -0.064615 4 8 0 1.081052 8.395022 4.428875 5 7 0 1.118269 11.148979 5.103259 6 7 0 2.119141 10.854329 5.977008 7 7 0 2.779782 12.463129 4.512600 8 7 0 -0.512578 7.355213 6.483313 9 7 0 3.788986 4.319991 12.032119 10 6 0 3.084682 11.670586 5.580863 11 6 0 1.538743 12.101070 4.236761 12 6 0 -0.117583 10.395734 5.122930 13 6 0 -0.068498 9.165838 4.163054 14 6 0 -1.364866 8.293855 4.347391 15 6 0 -1.341888 7.065296 3.418087 16 6 0 -1.496068 7.845178 5.780781 17 6 0 -2.218977 7.247910 8.040325 18 6 0 -0.892234 7.016361 7.771537 19 6 0 2.999899 4.781353 11.312371 20 6 0 0.106392 6.451571 8.694447 21 6 0 -0.134366 6.378067 10.077390 22 6 0 0.807514 5.830411 10.936993 23 6 0 2.025054 5.346960 10.427788 24 6 0 2.280094 5.425237 9.048953 25 6 0 1.329633 5.971688 8.196303 26 6 0 0.045848 9.656484 2.720278 27 6 0 1.172541 9.349273 1.951805 28 6 0 1.280198 9.835487 0.654519 29 6 0 0.300893 10.631987 0.073377 30 6 0 -0.828029 10.946906 0.829183 31 6 0 -0.932512 10.457538 2.123322 32 1 0 4.041232 11.700814 6.083794 33 1 0 0.914535 12.485600 3.442681 34 1 0 0.968414 8.011565 5.318400 35 1 0 -2.228175 8.916143 4.099640 36 1 0 -2.765636 7.040905 8.948206 37 1 0 -1.057965 6.769576 10.490731 38 1 0 0.614202 5.780932 12.003033 39 1 0 3.220603 5.055654 8.655078 40 1 0 1.525104 6.026177 7.131972 41 1 0 1.961842 8.743149 2.375064 42 1 0 0.426968 10.992443 -0.940755 43 1 0 -1.626507 11.563827 0.433153 44 1 0 -0.946170 11.052335 4.852963 45 1 0 -0.255056 10.056683 6.149956 46 1 0 -0.444951 6.473756 3.611345 47 1 0 -2.223062 6.440134 3.585293 48 1 0 -1.332237 7.379105 2.371518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877360 0.000000 3 F 8.765047 5.440927 0.000000 4 O 4.686139 4.252021 4.810821 0.000000 5 N 5.466996 3.909461 5.561594 2.835570 0.000000 6 N 5.948828 5.217714 6.191744 3.085860 1.360883 7 N 7.665947 5.375298 5.454628 4.409330 2.199203 8 N 2.570301 5.242353 7.478327 2.800281 4.353950 9 N 9.386928 12.670364 13.244087 9.041466 10.088454 10 C 7.237315 5.885185 6.081235 4.008856 2.089727 11 C 6.635850 4.065351 5.083890 3.739141 1.354287 12 C 4.105260 3.018238 5.821648 2.433369 1.447445 13 C 4.055338 2.885789 4.896902 1.409355 2.495046 14 C 2.863752 3.000246 5.914128 2.449364 3.858631 15 C 3.747114 3.839687 5.656895 2.942873 5.056545 16 C 1.755019 4.203600 7.209977 2.961676 4.267188 17 C 1.729948 6.299651 9.591081 5.024801 5.914551 18 C 2.560588 6.321507 8.853118 4.119218 5.314167 19 C 8.226465 11.552920 12.341614 8.007690 9.090669 20 C 4.004634 7.603491 9.555815 4.787700 5.998848 21 C 4.728027 8.694372 10.911501 6.119728 7.005190 22 C 6.105015 9.920047 11.710621 7.000547 7.900393 23 C 6.798418 10.192402 11.298686 6.794761 7.926935 24 C 6.321956 9.281607 9.993242 5.621606 7.048374 25 C 5.002971 7.961735 9.052984 4.486408 6.034562 26 C 5.279983 2.385439 3.633930 2.362675 3.009356 27 C 6.458796 3.638645 2.355012 2.656095 3.629538 28 C 7.625606 4.093231 1.347700 4.044794 4.641418 29 C 7.854766 3.629997 2.357000 4.958126 5.122020 30 C 6.921642 2.353773 3.618482 4.807753 4.700706 31 C 5.597086 1.365809 4.075395 3.691068 3.682909 32 H 8.022071 6.959562 6.731517 4.735999 3.132041 33 H 6.825039 3.464032 4.817751 4.211073 2.141397 34 H 4.202161 4.795692 5.765992 0.975183 3.148351 35 H 2.855772 2.270711 6.238100 3.366147 4.146263 36 H 2.465134 7.208052 10.669491 6.087282 6.837004 37 H 4.452923 8.704201 11.436661 6.630503 7.275990 38 H 6.804135 10.781534 12.757089 8.026163 8.756535 39 H 7.145974 9.723152 9.834126 5.795675 7.359609 40 H 4.941514 7.345007 8.046702 3.621512 5.524880 41 H 6.616614 4.527158 2.594896 2.261664 3.733990 42 H 8.889254 4.520054 2.593330 6.000612 6.085434 43 H 7.344582 2.558532 4.520389 5.773906 5.432842 44 H 4.161875 2.311753 6.128576 3.369093 2.081802 45 H 3.523127 3.838519 6.769803 2.740150 2.043211 46 H 4.241853 4.673030 5.547663 2.586176 5.150454 47 H 3.504462 4.421808 6.632310 3.930698 5.970087 48 H 4.638305 3.520409 4.928465 3.329980 5.261116 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407506 6.388596 0.000000 9 N 9.063681 11.129795 7.648874 0.000000 10 C 1.324943 1.364652 5.690091 9.805405 0.000000 11 C 2.218036 1.321875 5.637205 11.241725 2.093288 12 C 2.437765 3.611282 3.354315 9.995640 3.476989 13 C 3.305631 4.371157 2.976436 10.014220 4.269249 14 C 4.620604 5.881178 2.483869 10.070195 5.720335 15 C 5.734420 6.879152 3.188638 10.395389 6.743947 16 C 4.707784 6.420020 1.304174 8.912798 5.971346 17 C 6.006897 8.039338 2.312488 7.784776 7.330607 18 C 5.197953 7.332916 1.385093 6.880173 6.502055 19 C 8.131597 10.261336 6.502465 1.163422 8.962080 20 C 5.551569 7.795749 2.467551 5.407881 6.767771 21 C 6.475211 8.745692 3.743695 4.842451 7.654527 22 C 7.180639 9.442226 4.889063 3.517078 8.245075 23 C 7.081624 9.284337 5.102111 2.596151 8.037644 24 C 6.240016 8.388094 4.255155 3.521022 7.188838 25 C 5.421142 7.603382 2.870926 4.846649 6.511387 26 C 4.042235 4.308605 4.446135 11.366600 4.634012 27 C 4.400398 4.340161 5.229767 11.565128 4.713262 28 C 5.483680 4.902861 6.583360 12.890480 5.558112 29 C 6.181287 5.404135 7.244740 13.964941 6.257840 30 C 5.932494 5.374272 6.705890 13.810815 6.197700 31 C 4.931625 4.848936 5.367521 12.575622 5.437272 32 H 2.102944 2.154305 6.307223 9.482760 1.081130 33 H 3.245756 2.150437 6.132126 12.195002 3.153665 34 H 3.136757 4.873069 1.995284 8.164396 4.235081 35 H 5.116663 6.150715 3.325909 10.966087 6.165016 36 H 6.872502 8.934584 3.354215 7.738020 8.185302 37 H 6.866798 9.104005 4.086541 5.645288 8.080113 38 H 8.019800 10.268792 5.849386 3.494917 9.057349 39 H 6.481505 8.498537 4.892972 3.502666 7.295656 40 H 4.999788 7.061848 2.517786 5.661066 6.057852 41 H 4.178016 4.367647 4.992678 10.777824 4.484172 42 H 7.123059 6.118639 8.320395 14.970646 7.074944 43 H 6.728119 6.071739 7.453704 14.708389 6.978941 44 H 3.270905 3.998614 4.063835 10.921832 4.142444 45 H 2.510571 4.205017 2.734115 9.157715 3.752652 46 H 5.600031 6.861761 3.004952 9.668213 6.583642 47 H 6.637782 7.884467 3.487354 10.582466 7.714406 48 H 6.081838 6.880425 4.192763 11.353955 6.944485 11 12 13 14 15 11 C 0.000000 12 C 2.537102 0.000000 13 C 3.347274 1.560903 0.000000 14 C 4.789371 2.564190 1.573183 0.000000 15 C 5.858949 3.936652 2.566861 1.540614 0.000000 16 C 5.450384 2.972931 2.529652 1.507690 2.492852 17 C 7.220853 4.778687 4.830760 3.932082 4.708261 18 C 6.652711 4.362954 4.280180 3.685125 4.376884 19 C 10.284818 8.919033 8.930369 8.938668 9.294473 20 C 7.337536 5.325629 5.285013 4.945251 5.505829 21 C 8.346557 6.378762 6.538760 6.165814 6.802699 22 C 9.205921 7.449921 7.601232 7.362788 7.916996 23 C 9.175146 7.630369 7.629789 7.559561 7.963974 24 C 8.262781 6.772618 6.586349 6.604498 6.893128 25 C 7.300070 5.577834 5.331459 5.240887 5.582504 26 C 3.241058 2.519114 1.528205 2.548405 3.021093 27 C 3.595485 3.579879 2.542331 3.645706 3.699850 28 C 4.246429 4.715332 3.818013 4.796904 4.710265 29 C 4.585219 5.072368 4.360217 5.148670 5.158207 30 C 4.306424 4.386888 3.855358 4.438994 4.693973 31 C 3.643477 3.108951 2.564277 3.132880 3.653945 32 H 3.135950 4.463433 5.196656 6.621809 7.587622 33 H 1.080769 2.873334 3.536399 4.856429 5.871265 34 H 4.268404 2.627140 1.934518 2.542979 3.137533 35 H 4.934799 2.773249 2.174989 1.092669 2.162326 36 H 8.144365 5.735835 5.889616 4.969863 5.710505 37 H 8.618577 6.545734 6.838173 6.337053 7.084515 38 H 10.055542 8.316714 8.566735 8.297009 8.898156 39 H 8.484578 7.220527 6.920265 7.075919 7.230564 40 H 6.729544 5.082096 4.605596 4.609575 4.805450 41 H 3.862713 3.821755 2.738220 3.893446 3.849379 42 H 5.410339 6.117260 5.443421 6.201414 6.127874 43 H 4.977436 5.063131 4.699989 5.107096 5.406258 44 H 2.766649 1.091129 2.192067 2.835510 4.255813 45 H 3.325290 1.090247 2.185450 2.754720 4.194366 46 H 5.999404 4.215918 2.773698 2.168125 1.091679 47 H 6.828015 4.737524 3.522132 2.180270 1.093276 48 H 5.832548 4.259777 2.828259 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758817 6.635273 5.716770 0.000000 20 C 3.605479 2.543496 1.472415 4.244471 0.000000 21 C 4.739990 3.041687 2.509729 3.728042 1.405667 22 C 5.996025 4.422628 3.783614 2.459264 2.430314 23 C 6.343033 5.227369 4.284056 1.432732 2.811742 24 C 5.549457 4.957934 3.771887 2.460846 2.429818 25 C 4.162847 3.774348 2.491678 3.730492 1.405259 26 C 3.876210 6.263670 5.776284 10.311031 6.779810 27 C 4.903553 7.279300 6.601141 10.574750 7.415968 28 C 6.160157 8.572625 7.957316 11.920211 8.801656 29 C 6.600744 9.015208 8.588246 12.954903 9.583139 30 C 5.880928 8.223010 7.978070 12.750071 9.107336 31 C 4.529793 6.853293 6.614050 11.494414 7.765744 32 H 6.754216 7.927584 7.009398 8.735063 7.060668 33 H 5.728109 7.641376 7.205275 11.208754 8.040128 34 H 2.512997 4.260459 3.235788 7.105553 3.817638 35 H 2.123483 4.279262 4.344737 9.821035 5.712843 36 H 3.505887 1.079785 2.212417 6.628442 2.942831 37 H 4.851029 2.753405 2.735395 4.592862 2.164137 38 H 6.887001 5.087434 4.658454 2.677260 3.413850 39 H 6.187892 5.896858 4.641168 2.680514 3.412981 40 H 3.776502 4.041767 2.689429 4.604383 2.152912 41 H 4.935828 7.197928 6.344247 9.831014 6.973423 42 H 7.666967 10.083767 9.667138 13.976291 10.656426 43 H 6.514789 8.766255 8.664322 13.629488 9.868489 44 H 3.383650 5.123764 4.980970 9.829579 6.085385 45 H 2.562646 3.914037 3.504151 8.066868 4.427405 46 H 2.773463 4.833461 4.219203 8.604476 5.112963 47 H 2.706074 4.527674 4.430325 9.473046 5.615153 48 H 3.444871 5.739241 5.430045 10.269107 6.550527 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405496 0.000000 24 C 2.791987 2.428447 1.404406 0.000000 25 C 2.418042 2.793556 2.419384 1.388884 0.000000 26 C 8.056525 9.095789 9.049583 7.933942 6.724037 27 C 8.749927 9.656566 9.412097 8.185002 7.101163 28 C 10.136333 11.045059 10.780466 9.535021 8.474071 29 C 10.879594 11.888227 11.752363 10.563543 9.421179 30 C 10.338511 11.446457 11.473129 10.378530 9.147828 31 C 8.974760 10.105385 10.189669 9.143810 7.881703 32 H 7.855958 8.274788 7.956552 7.160771 6.681194 33 H 9.078630 10.023359 10.049136 9.118320 8.074669 34 H 5.150964 6.029255 5.858536 4.725106 3.545970 35 H 6.823442 8.092377 8.418698 7.550273 6.173367 36 H 2.939046 4.264736 5.292383 5.299050 4.298815 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150588 1.084555 2.158757 3.410030 3.878070 39 H 3.876541 3.410335 2.157938 1.084567 2.150665 40 H 3.398994 3.877041 3.402012 2.146149 1.083502 41 H 8.325475 9.117190 8.739820 7.459935 6.478233 42 H 11.958557 12.956555 12.793323 11.585428 10.464636 43 H 11.051240 12.211764 12.323800 11.277226 10.013854 44 H 7.057084 8.207273 8.512235 7.725241 6.493856 45 H 5.382520 6.473497 6.758715 6.023410 4.835903 46 H 6.474207 7.459737 7.337198 6.171940 4.941969 47 H 6.820105 7.975190 8.127807 7.152623 5.839733 48 H 7.862406 8.963501 8.961277 7.839303 6.557018 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389584 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608531 5.552699 6.370226 7.159443 7.203403 33 H 3.046372 3.482216 3.864021 3.894181 3.497783 34 H 3.210471 3.628374 5.017537 5.901056 5.656546 35 H 2.760783 4.045450 5.002272 5.054809 4.096377 36 H 7.316610 8.353888 9.641769 10.052963 9.215732 37 H 8.362570 9.194741 10.564936 11.193121 10.528460 38 H 10.075340 10.680450 12.069455 12.882065 12.394445 39 H 8.152824 8.219708 9.519501 10.642639 10.599194 40 H 5.901726 6.164528 7.518525 8.516803 8.335225 41 H 2.150438 1.081448 2.148980 3.409431 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735113 3.975685 4.905544 4.957449 4.026895 45 H 3.466034 4.490316 5.710145 6.129018 5.425074 46 H 3.341353 3.693096 4.797936 5.510389 5.281690 47 H 4.030026 4.760409 5.691281 6.022917 5.463814 48 H 2.684624 3.214286 3.975766 4.304626 3.919469 31 32 33 34 35 31 C 0.000000 32 H 6.478364 0.000000 33 H 3.043900 4.167445 0.000000 34 H 4.450262 4.861954 4.851620 0.000000 35 H 2.821431 7.141199 4.800964 3.538619 0.000000 36 H 7.849380 8.732300 8.573166 5.297245 5.226278 37 H 9.144962 8.351049 9.286479 5.692254 6.842747 38 H 11.039550 9.045825 10.877610 7.055885 8.965059 39 H 9.438885 7.172384 9.364354 4.994315 8.083599 40 H 7.124845 6.295323 7.463767 2.746036 5.624415 41 H 3.373394 5.179413 4.030210 3.191448 4.534350 42 H 3.394537 7.931518 4.656367 6.953835 6.063529 43 H 2.135924 8.004484 4.045222 6.574026 4.562385 44 H 2.793727 5.177804 2.739593 3.623334 2.602758 45 H 4.102854 4.600613 3.820592 2.524059 3.065588 46 H 4.280473 7.318537 6.165949 2.697497 3.063262 47 H 4.465693 8.553282 6.812673 3.957092 2.528873 48 H 3.114183 7.831496 5.680816 3.791716 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317141 0.000000 38 H 4.726818 2.461833 0.000000 39 H 6.313652 4.961179 4.304435 0.000000 40 H 4.768525 4.301877 4.961565 2.477192 0.000000 41 H 8.273626 8.881344 10.163103 7.390580 5.495531 42 H 11.117506 12.276665 13.954805 11.624537 9.541417 43 H 9.708788 11.156296 13.127253 11.552092 9.245128 44 H 6.014403 7.080886 9.019199 8.232755 6.046763 45 H 4.819557 5.503822 7.300423 6.585296 4.514234 46 H 5.847163 6.912976 8.486592 6.394258 4.059095 47 H 5.423666 7.010781 8.907467 7.566570 5.176779 48 H 6.739572 8.146678 9.955343 8.099993 5.714606 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464175 5.954517 4.501022 0.000000 45 H 4.570538 7.184636 6.069118 1.775148 0.000000 46 H 3.531457 6.473051 6.116028 4.770348 4.395221 47 H 4.927672 6.944875 6.045171 4.950741 4.850770 48 H 3.565331 5.207895 4.621229 4.449633 4.754612 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319812 0.0727029 0.0650476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2300277947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1713886391 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000008 0.000005 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000103 -0.000000582 -0.000000468 2 9 -0.000000071 -0.000000285 -0.000000272 3 9 0.000000590 0.000000399 0.000000231 4 8 -0.000000013 0.000000252 0.000000161 5 7 -0.000000311 0.000000148 0.000000070 6 7 -0.000000237 0.000000337 0.000000256 7 7 -0.000000660 0.000000431 0.000000251 8 7 -0.000000135 -0.000000092 -0.000000049 9 7 -0.000000162 0.000000406 0.000000397 10 6 -0.000000419 0.000000219 0.000000685 11 6 -0.000000498 0.000000271 0.000000074 12 6 -0.000000352 -0.000000272 0.000000076 13 6 0.000000079 0.000000058 0.000000017 14 6 0.000000173 -0.000000311 -0.000000294 15 6 0.000000549 -0.000000177 -0.000000247 16 6 0.000000022 -0.000000305 -0.000000260 17 6 0.000000029 -0.000000524 -0.000000218 18 6 -0.000000193 -0.000000186 -0.000000170 19 6 -0.000000344 0.000000393 0.000000127 20 6 -0.000000068 -0.000000071 -0.000000186 21 6 -0.000000179 -0.000000211 0.000000032 22 6 -0.000000153 -0.000000075 -0.000000063 23 6 -0.000000207 0.000000227 0.000000078 24 6 -0.000000115 0.000000286 0.000000302 25 6 0.000000155 0.000000056 0.000000209 26 6 0.000000324 -0.000000041 -0.000000125 27 6 0.000000159 0.000000279 0.000000121 28 6 0.000000344 0.000000207 0.000000303 29 6 0.000000430 0.000000078 -0.000000045 30 6 0.000000201 -0.000000120 -0.000000052 31 6 0.000000269 -0.000000215 -0.000000067 32 1 -0.000000492 0.000000558 0.000000539 33 1 -0.000000328 0.000000067 0.000000192 34 1 0.000000077 0.000000175 0.000000011 35 1 0.000000180 -0.000000329 -0.000000309 36 1 -0.000000149 -0.000000523 -0.000000505 37 1 -0.000000396 -0.000000315 -0.000000182 38 1 -0.000000417 -0.000000068 -0.000000095 39 1 0.000000060 0.000000443 0.000000330 40 1 0.000000172 0.000000148 0.000000126 41 1 0.000000358 0.000000313 0.000000207 42 1 0.000000409 0.000000128 0.000000044 43 1 0.000000156 -0.000000190 -0.000000218 44 1 -0.000000291 -0.000000281 -0.000000195 45 1 -0.000000296 -0.000000030 -0.000000181 46 1 0.000000560 -0.000000070 -0.000000132 47 1 0.000000495 -0.000000404 -0.000000321 48 1 0.000000590 -0.000000203 -0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000685 RMS 0.000000285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000069 Search for a local minimum. Step number 76 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 75 76 DE= -4.37D-11 DEPred=-3.68D-12 R= 1.19D+01 Trust test= 1.19D+01 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00212 0.00253 0.00350 0.00430 0.00553 Eigenvalues --- 0.00737 0.00858 0.01037 0.01501 0.01652 Eigenvalues --- 0.01731 0.01806 0.01973 0.02006 0.02031 Eigenvalues --- 0.02054 0.02087 0.02101 0.02124 0.02151 Eigenvalues --- 0.02155 0.02170 0.02184 0.02190 0.02204 Eigenvalues --- 0.02212 0.02242 0.02274 0.02344 0.02374 Eigenvalues --- 0.02487 0.03340 0.03473 0.04512 0.04845 Eigenvalues --- 0.04871 0.05175 0.05325 0.05496 0.05537 Eigenvalues --- 0.05577 0.05758 0.06181 0.06999 0.07238 Eigenvalues --- 0.07760 0.08424 0.08804 0.09788 0.12540 Eigenvalues --- 0.13319 0.14020 0.14697 0.15001 0.15421 Eigenvalues --- 0.15737 0.15745 0.15943 0.15982 0.16007 Eigenvalues --- 0.16030 0.16133 0.16242 0.16579 0.17218 Eigenvalues --- 0.19141 0.19345 0.20237 0.21104 0.21935 Eigenvalues --- 0.22008 0.22171 0.22508 0.22856 0.23345 Eigenvalues --- 0.23801 0.23904 0.24031 0.24759 0.24979 Eigenvalues --- 0.25168 0.25289 0.25644 0.25766 0.26468 Eigenvalues --- 0.27836 0.28436 0.29151 0.29432 0.29849 Eigenvalues --- 0.31499 0.32573 0.33183 0.34009 0.34239 Eigenvalues --- 0.34440 0.34688 0.34786 0.34848 0.35323 Eigenvalues --- 0.35446 0.35564 0.35624 0.35711 0.35719 Eigenvalues --- 0.36151 0.36419 0.36819 0.37372 0.37909 Eigenvalues --- 0.38406 0.38699 0.40127 0.40245 0.41501 Eigenvalues --- 0.42962 0.43467 0.44317 0.44982 0.45915 Eigenvalues --- 0.46016 0.46586 0.47244 0.47682 0.48034 Eigenvalues --- 0.48136 0.48867 0.49469 0.49895 0.50854 Eigenvalues --- 0.52018 0.54463 0.55788 0.56441 0.61295 Eigenvalues --- 0.62629 0.66697 1.25391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-4.12114559D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11736701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 -0.00000 0.00000 -0.00000 -0.00000 3.31650 R2 3.26913 0.00000 0.00000 0.00000 0.00000 3.26913 R3 2.58100 0.00000 0.00000 0.00000 0.00000 2.58101 R4 2.54678 0.00000 0.00000 0.00000 0.00000 2.54678 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 -0.00000 0.00000 -0.00000 -0.00000 1.84283 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55923 -0.00000 0.00000 -0.00000 -0.00000 2.55923 R9 2.73527 0.00000 0.00000 0.00000 0.00000 2.73528 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.46453 -0.00000 0.00000 -0.00000 -0.00000 2.46453 R14 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R18 2.94968 -0.00000 0.00000 -0.00000 -0.00000 2.94968 R19 2.06194 -0.00000 0.00000 -0.00000 -0.00000 2.06194 R20 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R21 2.97288 -0.00000 0.00000 -0.00000 -0.00000 2.97288 R22 2.88789 -0.00000 0.00000 0.00000 0.00000 2.88789 R23 2.91134 -0.00000 0.00000 -0.00000 -0.00000 2.91134 R24 2.84912 0.00000 0.00000 0.00000 0.00000 2.84912 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06298 -0.00000 0.00000 0.00000 0.00000 2.06298 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78246 -0.00000 0.00000 -0.00000 -0.00000 2.78246 R32 2.70747 -0.00000 0.00000 -0.00000 -0.00000 2.70747 R33 2.65633 0.00000 0.00000 0.00000 0.00000 2.65633 R34 2.65555 -0.00000 0.00000 -0.00000 -0.00000 2.65555 R35 2.62256 -0.00000 0.00000 -0.00000 -0.00000 2.62256 R36 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R37 2.65600 -0.00000 0.00000 -0.00000 -0.00000 2.65600 R38 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R39 2.65394 -0.00000 0.00000 -0.00000 -0.00000 2.65394 R40 2.62461 -0.00000 0.00000 -0.00000 -0.00000 2.62461 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 R43 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R44 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62609 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63539 0.00000 0.00000 0.00000 0.00000 2.63539 R49 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00000 0.00000 1.55631 A2 1.86805 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1.91836 -0.00000 0.00000 -0.00000 -0.00000 1.91836 A22 1.92504 -0.00000 0.00000 0.00000 0.00000 1.92504 A23 1.86778 0.00000 0.00000 -0.00000 -0.00000 1.86778 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A26 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A27 1.93803 -0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A29 1.88476 -0.00000 0.00000 -0.00000 -0.00000 1.88476 A30 1.91501 -0.00000 0.00000 -0.00000 -0.00000 1.91501 A31 1.90622 0.00000 0.00000 0.00000 0.00000 1.90622 A32 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A33 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93021 -0.00000 0.00000 0.00000 0.00000 1.93021 A35 1.92716 -0.00000 0.00000 0.00000 0.00000 1.92716 A36 1.90211 0.00000 0.00000 0.00000 0.00000 1.90211 A37 1.89434 0.00000 0.00000 -0.00000 -0.00000 1.89434 A38 1.89425 0.00000 0.00000 0.00000 0.00000 1.89425 A39 1.98098 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.175339D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012834 7.924348 6.660129 2 9 0 -2.047354 10.794580 2.836740 3 9 0 2.376560 9.523826 -0.064614 4 8 0 1.081050 8.395023 4.428877 5 7 0 1.118272 11.148979 5.103257 6 7 0 2.119146 10.854326 5.977004 7 7 0 2.779787 12.463124 4.512594 8 7 0 -0.512580 7.355218 6.483316 9 7 0 3.788987 4.319993 12.032117 10 6 0 3.084687 11.670580 5.580857 11 6 0 1.538747 12.101067 4.236757 12 6 0 -0.117582 10.395736 5.122929 13 6 0 -0.068499 9.165839 4.163055 14 6 0 -1.364867 8.293858 4.347393 15 6 0 -1.341891 7.065298 3.418090 16 6 0 -1.496070 7.845181 5.780783 17 6 0 -2.218980 7.247905 8.040325 18 6 0 -0.892236 7.016362 7.771539 19 6 0 2.999900 4.781355 11.312369 20 6 0 0.106391 6.451572 8.694448 21 6 0 -0.134373 6.378054 10.077390 22 6 0 0.807508 5.830398 10.936992 23 6 0 2.025054 5.346962 10.427787 24 6 0 2.280100 5.425254 9.048955 25 6 0 1.329638 5.971704 8.196305 26 6 0 0.045848 9.656483 2.720279 27 6 0 1.172540 9.349272 1.951806 28 6 0 1.280197 9.835485 0.654520 29 6 0 0.300894 10.631985 0.073377 30 6 0 -0.828028 10.946906 0.829183 31 6 0 -0.932512 10.457539 2.123322 32 1 0 4.041239 11.700807 6.083785 33 1 0 0.914538 12.485599 3.442679 34 1 0 0.968413 8.011568 5.318403 35 1 0 -2.228176 8.916147 4.099642 36 1 0 -2.765640 7.040896 8.948205 37 1 0 -1.057977 6.769550 10.490730 38 1 0 0.614192 5.780907 12.003031 39 1 0 3.220613 5.055683 8.655080 40 1 0 1.525113 6.026204 7.131976 41 1 0 1.961841 8.743148 2.375065 42 1 0 0.426968 10.992440 -0.940755 43 1 0 -1.626506 11.563827 0.433153 44 1 0 -0.946168 11.052337 4.852961 45 1 0 -0.255056 10.056687 6.149956 46 1 0 -0.444954 6.473758 3.611348 47 1 0 -2.223065 6.440136 3.585298 48 1 0 -1.332240 7.379106 2.371521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877365 0.000000 3 F 8.765048 5.440927 0.000000 4 O 4.686140 4.252021 4.810821 0.000000 5 N 5.467004 3.909461 5.561591 2.835568 0.000000 6 N 5.948836 5.217715 6.191739 3.085857 1.360883 7 N 7.665955 5.375297 5.454621 4.409327 2.199203 8 N 2.570301 5.242352 7.478327 2.800280 4.353948 9 N 9.386927 12.670364 13.244083 9.041463 10.088452 10 C 7.237324 5.885185 6.081228 4.008852 2.089727 11 C 6.635858 4.065351 5.083886 3.739140 1.354287 12 C 4.105268 3.018238 5.821647 2.433368 1.447445 13 C 4.055341 2.885789 4.896902 1.409355 2.495045 14 C 2.863753 3.000246 5.914128 2.449364 3.858630 15 C 3.747110 3.839686 5.656896 2.942873 5.056544 16 C 1.755019 4.203601 7.209978 2.961676 4.267190 17 C 1.729948 6.299656 9.591081 5.024802 5.914558 18 C 2.560588 6.321509 8.853118 4.119217 5.314169 19 C 8.226465 11.552919 12.341610 8.007687 9.090667 20 C 4.004634 7.603492 9.555814 4.787699 5.998849 21 C 4.728027 8.694378 10.911504 6.119732 7.005201 22 C 6.105015 9.920052 11.710622 7.000549 7.900402 23 C 6.798418 10.192402 11.298682 6.794759 7.926933 24 C 6.321955 9.281602 9.993234 5.621599 7.048362 25 C 5.002971 7.961730 9.052977 4.486400 6.034550 26 C 5.279986 2.385439 3.633930 2.362675 3.009355 27 C 6.458798 3.638645 2.355012 2.656095 3.629536 28 C 7.625608 4.093231 1.347701 4.044794 4.641416 29 C 7.854769 3.629997 2.357000 4.958126 5.122019 30 C 6.921645 2.353773 3.618482 4.807752 4.700705 31 C 5.597090 1.365809 4.075395 3.691068 3.682908 32 H 8.022080 6.959563 6.731509 4.735995 3.132041 33 H 6.825046 3.464031 4.817749 4.211072 2.141396 34 H 4.202162 4.795692 5.765993 0.975183 3.148347 35 H 2.855774 2.270711 6.238100 3.366146 4.146263 36 H 2.465134 7.208057 10.669492 6.087282 6.837012 37 H 4.452924 8.704212 11.436668 6.630510 7.276010 38 H 6.804135 10.781541 12.757093 8.026168 8.756550 39 H 7.145974 9.723143 9.834114 5.795664 7.359589 40 H 4.941514 7.344997 8.046690 3.621497 5.524857 41 H 6.616615 4.527158 2.594896 2.261664 3.733986 42 H 8.889256 4.520054 2.593330 6.000612 6.085432 43 H 7.344586 2.558531 4.520389 5.773906 5.432842 44 H 4.161885 2.311753 6.128573 3.369092 2.081802 45 H 3.523136 3.838518 6.769802 2.740150 2.043211 46 H 4.241849 4.673029 5.547662 2.586174 5.150452 47 H 3.504455 4.421809 6.632311 3.930697 5.970086 48 H 4.638301 3.520409 4.928467 3.329980 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407503 6.388594 0.000000 9 N 9.063679 11.129793 7.648874 0.000000 10 C 1.324943 1.364653 5.690089 9.805403 0.000000 11 C 2.218036 1.321875 5.637202 11.241723 2.093288 12 C 2.437765 3.611281 3.354314 9.995639 3.476989 13 C 3.305630 4.371156 2.976435 10.014218 4.269247 14 C 4.620604 5.881177 2.483869 10.070193 5.720334 15 C 5.734418 6.879150 3.188639 10.395387 6.743944 16 C 4.707785 6.420020 1.304174 8.912798 5.971347 17 C 6.006904 8.039345 2.312487 7.784776 7.330615 18 C 5.197956 7.332918 1.385092 6.880173 6.502057 19 C 8.131595 10.261334 6.502465 1.163422 8.962078 20 C 5.551570 7.795749 2.467551 5.407881 6.767772 21 C 6.475224 8.745705 3.743696 4.842451 7.654540 22 C 7.180650 9.442237 4.889064 3.517078 8.245087 23 C 7.081623 9.284336 5.102111 2.596151 8.037642 24 C 6.240001 8.388079 4.255153 3.521022 7.188822 25 C 5.421127 7.603367 2.870925 4.846649 6.511371 26 C 4.042233 4.308602 4.446134 11.366598 4.634009 27 C 4.400394 4.340156 5.229767 11.565125 4.713257 28 C 5.483676 4.902855 6.583360 12.890476 5.558107 29 C 6.181285 5.404131 7.244739 13.964938 6.257836 30 C 5.932493 5.374269 6.705889 13.810813 6.197698 31 C 4.931624 4.848934 5.367521 12.575621 5.437270 32 H 2.102944 2.154305 6.307220 9.482758 1.081130 33 H 3.245756 2.150437 6.132124 12.195000 3.153666 34 H 3.136752 4.873065 1.995284 8.164394 4.235076 35 H 5.116662 6.150713 3.325909 10.966086 6.165016 36 H 6.872511 8.934593 3.354215 7.738020 8.185312 37 H 6.866821 9.104029 4.086543 5.645287 8.080137 38 H 8.019817 10.268811 5.849387 3.494917 9.057368 39 H 6.481480 8.498512 4.892970 3.502666 7.295628 40 H 4.999760 7.061821 2.517783 5.661066 6.057823 41 H 4.178011 4.367641 4.992677 10.777820 4.484166 42 H 7.123056 6.118635 8.320395 14.970643 7.074940 43 H 6.728118 6.071737 7.453703 14.708387 6.978939 44 H 3.270906 3.998613 4.063834 10.921833 4.142445 45 H 2.510573 4.205017 2.734114 9.157716 3.752654 46 H 5.600027 6.861757 3.004953 9.668211 6.583638 47 H 6.637780 7.884465 3.487355 10.582463 7.714404 48 H 6.081836 6.880422 4.192764 11.353953 6.944483 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347273 1.560902 0.000000 14 C 4.789370 2.564190 1.573183 0.000000 15 C 5.858948 3.936652 2.566861 1.540614 0.000000 16 C 5.450385 2.972933 2.529652 1.507690 2.492851 17 C 7.220860 4.778693 4.830762 3.932082 4.708258 18 C 6.652713 4.362956 4.280181 3.685125 4.376883 19 C 10.284816 8.919032 8.930368 8.938667 9.294471 20 C 7.337537 5.325630 5.285012 4.945251 5.505828 21 C 8.346568 6.378771 6.538765 6.165816 6.802696 22 C 9.205931 7.449928 7.601236 7.362789 7.916993 23 C 9.175145 7.630368 7.629787 7.559560 7.963972 24 C 8.262768 6.772610 6.586343 6.604495 6.893127 25 C 7.300057 5.577825 5.331453 5.240885 5.582504 26 C 3.241056 2.519113 1.528205 2.548405 3.021093 27 C 3.595482 3.579878 2.542331 3.645706 3.699850 28 C 4.246426 4.715331 3.818013 4.796905 4.710266 29 C 4.585217 5.072367 4.360217 5.148671 5.158207 30 C 4.306423 4.386888 3.855358 4.438994 4.693973 31 C 3.643476 3.108951 2.564277 3.132880 3.653945 32 H 3.135951 4.463434 5.196654 6.621808 7.587619 33 H 1.080769 2.873333 3.536398 4.856428 5.871264 34 H 4.268401 2.627137 1.934517 2.542979 3.137534 35 H 4.934798 2.773249 2.174988 1.092669 2.162326 36 H 8.144373 5.735843 5.889619 4.969864 5.710501 37 H 8.618598 6.545751 6.838183 6.337056 7.084512 38 H 10.055557 8.316726 8.566741 8.297010 8.898153 39 H 8.484557 7.220513 6.920255 7.075915 7.230565 40 H 6.729521 5.082079 4.605583 4.609571 4.805453 41 H 3.862710 3.821754 2.738220 3.893446 3.849380 42 H 5.410337 6.117260 5.443422 6.201414 6.127875 43 H 4.977435 5.063131 4.699989 5.107096 5.406258 44 H 2.766648 1.091129 2.192065 2.835510 4.255812 45 H 3.325290 1.090246 2.185450 2.754720 4.194367 46 H 5.999401 4.215917 2.773697 2.168125 1.091679 47 H 6.828014 4.737524 3.522132 2.180270 1.093276 48 H 5.832546 4.259777 2.828259 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758816 6.635273 5.716770 0.000000 20 C 3.605478 2.543496 1.472415 4.244471 0.000000 21 C 4.739991 3.041687 2.509730 3.728041 1.405667 22 C 5.996025 4.422628 3.783614 2.459264 2.430314 23 C 6.343033 5.227369 4.284056 1.432732 2.811742 24 C 5.549456 4.957934 3.771887 2.460846 2.429818 25 C 4.162846 3.774348 2.491678 3.730491 1.405259 26 C 3.876211 6.263672 5.776285 10.311029 6.779810 27 C 4.903553 7.279301 6.601141 10.574747 7.415967 28 C 6.160157 8.572627 7.957316 11.920208 8.801655 29 C 6.600745 9.015210 8.588246 12.954900 9.583139 30 C 5.880929 8.223012 7.978070 12.750069 9.107336 31 C 4.529793 6.853296 6.614051 11.494412 7.765744 32 H 6.754217 7.927592 7.009401 8.735061 7.060669 33 H 5.728109 7.641382 7.205276 11.208752 8.040128 34 H 2.512997 4.260460 3.235788 7.105551 3.817637 35 H 2.123483 4.279264 4.344738 9.821034 5.712843 36 H 3.505887 1.079785 2.212417 6.628442 2.942831 37 H 4.851032 2.753404 2.735395 4.592862 2.164138 38 H 6.887002 5.087433 4.658454 2.677260 3.413850 39 H 6.187890 5.896858 4.641168 2.680514 3.412981 40 H 3.776500 4.041768 2.689429 4.604382 2.152912 41 H 4.935828 7.197929 6.344247 9.831011 6.973422 42 H 7.666968 10.083769 9.667139 13.976288 10.656425 43 H 6.514790 8.766258 8.664323 13.629487 9.868489 44 H 3.383652 5.123773 4.980974 9.829579 6.085388 45 H 2.562648 3.914045 3.504155 8.066869 4.427407 46 H 2.773462 4.833457 4.219202 8.604474 5.112962 47 H 2.706072 4.527668 4.430322 9.473043 5.615151 48 H 3.444870 5.739239 5.430044 10.269105 6.550526 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056529 9.095792 9.049581 7.933935 6.724030 27 C 8.749930 9.656568 9.412095 8.184995 7.101156 28 C 10.136336 11.045062 10.780464 9.535013 8.474064 29 C 10.879598 11.888230 11.752361 10.563536 9.421172 30 C 10.338516 11.446460 11.473128 10.378524 9.147822 31 C 8.974765 10.105389 10.189668 9.143804 7.881697 32 H 7.855973 8.274801 7.956550 7.160754 6.681178 33 H 9.078640 10.023367 10.049135 9.118309 8.074657 34 H 5.150967 6.029257 5.858534 4.725099 3.545962 35 H 6.823445 8.092378 8.418697 7.550271 6.173364 36 H 2.939044 4.264735 5.292383 5.299051 4.298816 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150587 1.084555 2.158757 3.410030 3.878070 39 H 3.876541 3.410335 2.157938 1.084567 2.150665 40 H 3.398994 3.877041 3.402012 2.146149 1.083502 41 H 8.325478 9.117192 8.739817 7.459927 6.478226 42 H 11.958562 12.956557 12.793321 11.585421 10.464630 43 H 11.051245 12.211768 12.323799 11.277220 10.013848 44 H 7.057095 8.207281 8.512235 7.725234 6.493849 45 H 5.382531 6.473506 6.758716 6.023403 4.835895 46 H 6.474204 7.459734 7.337196 6.171940 4.941970 47 H 6.820099 7.975184 8.127804 7.152624 5.839735 48 H 7.862404 8.963499 8.961275 7.839302 6.557018 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435900 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608528 5.552693 6.370219 7.159439 7.203400 33 H 3.046371 3.482214 3.864018 3.894180 3.497782 34 H 3.210471 3.628374 5.017537 5.901056 5.656545 35 H 2.760783 4.045450 5.002272 5.054810 4.096377 36 H 7.316613 8.353889 9.641770 10.052965 9.215735 37 H 8.362579 9.194749 10.564944 11.193131 10.528470 38 H 10.075346 10.680454 12.069460 12.882070 12.394451 39 H 8.152814 8.219696 9.519490 10.642628 10.599183 40 H 5.901714 6.164516 7.518513 8.516792 8.335214 41 H 2.150438 1.081448 2.148980 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735112 3.975683 4.905541 4.957447 4.026893 45 H 3.466034 4.490316 5.710144 6.129018 5.425073 46 H 3.341352 3.693095 4.797936 5.510388 5.281689 47 H 4.030026 4.760410 5.691282 6.022919 5.463815 48 H 2.684624 3.214287 3.975767 4.304627 3.919469 31 32 33 34 35 31 C 0.000000 32 H 6.478362 0.000000 33 H 3.043899 4.167445 0.000000 34 H 4.450261 4.861950 4.851618 0.000000 35 H 2.821431 7.141199 4.800962 3.538618 0.000000 36 H 7.849384 8.732311 8.573174 5.297246 5.226279 37 H 9.144972 8.351075 9.286498 5.692261 6.842752 38 H 11.039557 9.045846 10.877625 7.055889 8.965062 39 H 9.438875 7.172354 9.364334 4.994305 8.083595 40 H 7.124834 6.295293 7.463745 2.746021 5.624411 41 H 3.373394 5.179406 4.030208 3.191448 4.534350 42 H 3.394537 7.931514 4.656366 6.953835 6.063530 43 H 2.135925 8.004482 4.045221 6.574026 4.562385 44 H 2.793725 5.177805 2.739591 3.623332 2.602757 45 H 4.102854 4.600615 3.820591 2.524058 3.065587 46 H 4.280472 7.318532 6.165946 2.697499 3.063262 47 H 4.465694 8.553280 6.812673 3.957092 2.528874 48 H 3.114183 7.831493 5.680815 3.791718 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317137 0.000000 38 H 4.726816 2.461832 0.000000 39 H 6.313653 4.961178 4.304435 0.000000 40 H 4.768527 4.301877 4.961565 2.477192 0.000000 41 H 8.273626 8.881351 10.163107 7.390568 5.495518 42 H 11.117508 12.276674 13.954810 11.624526 9.541405 43 H 9.708792 11.156307 13.127260 11.552082 9.245118 44 H 6.014413 7.080905 9.019213 8.232742 6.046748 45 H 4.819566 5.503841 7.300436 6.585284 4.514217 46 H 5.847159 6.912972 8.486587 6.394259 4.059099 47 H 5.423659 7.010773 8.907459 7.566573 5.176785 48 H 6.739569 8.146676 9.955341 8.099993 5.714608 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464172 5.954514 4.501020 0.000000 45 H 4.570538 7.184635 6.069117 1.775148 0.000000 46 H 3.531457 6.473051 6.116027 4.770346 4.395221 47 H 4.927673 6.944876 6.045172 4.950741 4.850770 48 H 3.565332 5.207896 4.621229 4.449632 4.754612 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319812 0.0727029 0.0650476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2302318992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1715927243 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000006 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 4 cycles NFock= 4 Conv=0.94D-09 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000052 -0.000000539 -0.000000436 2 9 -0.000000011 -0.000000325 -0.000000264 3 9 0.000000543 0.000000406 0.000000282 4 8 0.000000162 0.000000126 0.000000072 5 7 -0.000000369 0.000000103 0.000000137 6 7 -0.000000421 0.000000272 0.000000277 7 7 -0.000000482 0.000000364 0.000000411 8 7 0.000000065 -0.000000160 -0.000000130 9 7 -0.000000176 0.000000414 0.000000379 10 6 -0.000000496 0.000000449 0.000000365 11 6 -0.000000370 0.000000222 0.000000219 12 6 -0.000000245 -0.000000055 -0.000000032 13 6 0.000000044 -0.000000045 -0.000000056 14 6 0.000000185 -0.000000243 -0.000000207 15 6 0.000000483 -0.000000222 -0.000000233 16 6 0.000000045 -0.000000266 -0.000000266 17 6 -0.000000127 -0.000000427 -0.000000362 18 6 -0.000000072 -0.000000239 -0.000000132 19 6 -0.000000200 0.000000328 0.000000264 20 6 -0.000000083 -0.000000091 -0.000000079 21 6 -0.000000266 -0.000000140 -0.000000111 22 6 -0.000000282 -0.000000017 0.000000021 23 6 -0.000000112 0.000000164 0.000000153 24 6 0.000000012 0.000000240 0.000000196 25 6 0.000000041 0.000000105 0.000000095 26 6 0.000000168 0.000000008 -0.000000004 27 6 0.000000331 0.000000181 0.000000119 28 6 0.000000416 0.000000232 0.000000118 29 6 0.000000351 0.000000086 0.000000041 30 6 0.000000228 -0.000000102 -0.000000116 31 6 0.000000113 -0.000000129 -0.000000140 32 1 -0.000000578 0.000000556 0.000000523 33 1 -0.000000359 0.000000123 0.000000131 34 1 0.000000096 0.000000090 0.000000097 35 1 0.000000113 -0.000000371 -0.000000322 36 1 -0.000000216 -0.000000532 -0.000000419 37 1 -0.000000372 -0.000000295 -0.000000203 38 1 -0.000000414 -0.000000063 -0.000000001 39 1 0.000000118 0.000000390 0.000000312 40 1 0.000000169 0.000000153 0.000000113 41 1 0.000000365 0.000000296 0.000000213 42 1 0.000000437 0.000000118 0.000000058 43 1 0.000000177 -0.000000222 -0.000000196 44 1 -0.000000318 -0.000000185 -0.000000119 45 1 -0.000000323 -0.000000104 -0.000000034 46 1 0.000000550 -0.000000091 -0.000000134 47 1 0.000000561 -0.000000359 -0.000000362 48 1 0.000000569 -0.000000203 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000578 RMS 0.000000272 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 0.000000007 Search for a local minimum. Step number 77 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 26 27 28 29 30 36 40 45 46 47 48 20 49 50 51 52 53 54 55 56 58 61 65 66 68 71 72 73 76 77 DE= 3.59D-11 DEPred=-4.18D-12 R=-8.60D+00 Trust test=-8.60D+00 RLast= 2.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00197 0.00233 0.00279 0.00353 0.00568 Eigenvalues --- 0.00736 0.00856 0.01020 0.01476 0.01594 Eigenvalues --- 0.01685 0.01784 0.01941 0.01994 0.02031 Eigenvalues --- 0.02044 0.02082 0.02098 0.02120 0.02149 Eigenvalues --- 0.02158 0.02165 0.02177 0.02191 0.02199 Eigenvalues --- 0.02211 0.02242 0.02266 0.02296 0.02356 Eigenvalues --- 0.02485 0.03123 0.03483 0.04294 0.04725 Eigenvalues --- 0.04773 0.05034 0.05169 0.05363 0.05521 Eigenvalues --- 0.05600 0.05680 0.06053 0.06802 0.07150 Eigenvalues --- 0.07377 0.08329 0.08505 0.09782 0.12194 Eigenvalues --- 0.12447 0.13392 0.14459 0.14884 0.15284 Eigenvalues --- 0.15600 0.15743 0.15904 0.15925 0.15982 Eigenvalues --- 0.16023 0.16115 0.16245 0.16470 0.17281 Eigenvalues --- 0.17889 0.18781 0.19636 0.20425 0.21330 Eigenvalues --- 0.21736 0.22092 0.22186 0.22773 0.22796 Eigenvalues --- 0.23475 0.23870 0.24032 0.24532 0.24698 Eigenvalues --- 0.25089 0.25230 0.25384 0.25678 0.26490 Eigenvalues --- 0.27610 0.27729 0.28862 0.29428 0.30073 Eigenvalues --- 0.30444 0.31658 0.32108 0.33594 0.33837 Eigenvalues --- 0.34294 0.34487 0.34647 0.34843 0.35044 Eigenvalues --- 0.35261 0.35460 0.35537 0.35599 0.35686 Eigenvalues --- 0.35752 0.36057 0.36363 0.36892 0.37567 Eigenvalues --- 0.37945 0.38535 0.39210 0.40565 0.41593 Eigenvalues --- 0.42787 0.43009 0.43545 0.44976 0.45503 Eigenvalues --- 0.45888 0.46139 0.46530 0.47306 0.47653 Eigenvalues --- 0.47926 0.48338 0.48862 0.49994 0.50438 Eigenvalues --- 0.51839 0.53883 0.55270 0.55958 0.57334 Eigenvalues --- 0.62433 0.64523 1.24503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-6.55908683D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97288016D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 -0.00000 0.00000 -0.00000 -0.00000 3.31650 R2 3.26913 -0.00000 0.00000 0.00000 0.00000 3.26913 R3 2.58101 -0.00000 0.00000 0.00000 0.00000 2.58101 R4 2.54678 -0.00000 0.00000 -0.00000 -0.00000 2.54678 R5 2.66329 0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00000 0.00000 0.00000 0.00000 1.84283 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55923 0.00000 0.00000 0.00000 0.00000 2.55923 R9 2.73528 0.00000 0.00000 0.00000 0.00000 2.73528 R10 2.50378 0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R12 2.49798 -0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.46453 0.00000 0.00000 0.00000 0.00000 2.46453 R14 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.04304 -0.00000 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0.00000 0.00000 0.00161 D121 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D122 0.00150 0.00000 0.00000 0.00000 0.00000 0.00150 D123 -0.00814 -0.00000 0.00000 0.00000 0.00000 -0.00814 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.119840D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012834 7.924349 6.660129 2 9 0 -2.047354 10.794579 2.836739 3 9 0 2.376561 9.523827 -0.064613 4 8 0 1.081050 8.395023 4.428877 5 7 0 1.118272 11.148979 5.103257 6 7 0 2.119145 10.854327 5.977004 7 7 0 2.779786 12.463126 4.512595 8 7 0 -0.512580 7.355217 6.483315 9 7 0 3.788987 4.319992 12.032116 10 6 0 3.084686 11.670581 5.580858 11 6 0 1.538746 12.101068 4.236758 12 6 0 -0.117582 10.395735 5.122929 13 6 0 -0.068499 9.165838 4.163055 14 6 0 -1.364867 8.293857 4.347393 15 6 0 -1.341890 7.065297 3.418090 16 6 0 -1.496070 7.845181 5.780782 17 6 0 -2.218979 7.247907 8.040326 18 6 0 -0.892235 7.016362 7.771539 19 6 0 2.999900 4.781354 11.312369 20 6 0 0.106391 6.451572 8.694448 21 6 0 -0.134372 6.378057 10.077390 22 6 0 0.807510 5.830400 10.936992 23 6 0 2.025054 5.346962 10.427787 24 6 0 2.280099 5.425250 9.048954 25 6 0 1.329636 5.971701 8.196304 26 6 0 0.045848 9.656483 2.720279 27 6 0 1.172540 9.349272 1.951806 28 6 0 1.280198 9.835485 0.654520 29 6 0 0.300894 10.631985 0.073377 30 6 0 -0.828028 10.946906 0.829182 31 6 0 -0.932512 10.457538 2.123322 32 1 0 4.041238 11.700809 6.083786 33 1 0 0.914537 12.485599 3.442679 34 1 0 0.968413 8.011567 5.318403 35 1 0 -2.228176 8.916146 4.099641 36 1 0 -2.765639 7.040898 8.948206 37 1 0 -1.057975 6.769555 10.490731 38 1 0 0.614194 5.780912 12.003031 39 1 0 3.220611 5.055676 8.655079 40 1 0 1.525111 6.026198 7.131975 41 1 0 1.961841 8.743148 2.375066 42 1 0 0.426969 10.992441 -0.940755 43 1 0 -1.626506 11.563827 0.433153 44 1 0 -0.946168 11.052337 4.852961 45 1 0 -0.255056 10.056686 6.149956 46 1 0 -0.444953 6.473758 3.611349 47 1 0 -2.223064 6.440135 3.585297 48 1 0 -1.332239 7.379105 2.371521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877364 0.000000 3 F 8.765048 5.440927 0.000000 4 O 4.686140 4.252021 4.810821 0.000000 5 N 5.467003 3.909461 5.561591 2.835568 0.000000 6 N 5.948835 5.217715 6.191739 3.085857 1.360883 7 N 7.665953 5.375297 5.454622 4.409328 2.199203 8 N 2.570301 5.242352 7.478327 2.800280 4.353948 9 N 9.386927 12.670364 13.244082 9.041463 10.088453 10 C 7.237322 5.885185 6.081228 4.008853 2.089727 11 C 6.635856 4.065351 5.083886 3.739140 1.354287 12 C 4.105266 3.018238 5.821647 2.433368 1.447445 13 C 4.055340 2.885789 4.896902 1.409355 2.495045 14 C 2.863753 3.000246 5.914128 2.449364 3.858630 15 C 3.747111 3.839687 5.656896 2.942873 5.056544 16 C 1.755019 4.203600 7.209978 2.961676 4.267189 17 C 1.729948 6.299655 9.591081 5.024802 5.914557 18 C 2.560588 6.321508 8.853117 4.119217 5.314168 19 C 8.226465 11.552919 12.341610 8.007687 9.090668 20 C 4.004634 7.603491 9.555814 4.787699 5.998849 21 C 4.728027 8.694377 10.911503 6.119731 7.005199 22 C 6.105015 9.920051 11.710621 7.000548 7.900400 23 C 6.798418 10.192402 11.298682 6.794758 7.926934 24 C 6.321955 9.281603 9.993235 5.621600 7.048364 25 C 5.002971 7.961731 9.052978 4.486401 6.034553 26 C 5.279985 2.385439 3.633930 2.362675 3.009355 27 C 6.458798 3.638645 2.355012 2.656096 3.629536 28 C 7.625608 4.093231 1.347701 4.044794 4.641416 29 C 7.854768 3.629997 2.357000 4.958126 5.122019 30 C 6.921645 2.353773 3.618482 4.807752 4.700705 31 C 5.597089 1.365809 4.075395 3.691068 3.682908 32 H 8.022078 6.959563 6.731509 4.735996 3.132041 33 H 6.825044 3.464031 4.817750 4.211072 2.141396 34 H 4.202162 4.795692 5.765993 0.975183 3.148348 35 H 2.855774 2.270711 6.238100 3.366146 4.146263 36 H 2.465134 7.208056 10.669492 6.087282 6.837011 37 H 4.452924 8.704210 11.436666 6.630508 7.276006 38 H 6.804135 10.781540 12.757092 8.026166 8.756547 39 H 7.145974 9.723144 9.834115 5.795666 7.359593 40 H 4.941513 7.344999 8.046692 3.621500 5.524862 41 H 6.616615 4.527158 2.594896 2.261664 3.733987 42 H 8.889256 4.520054 2.593330 6.000613 6.085432 43 H 7.344586 2.558531 4.520389 5.773906 5.432842 44 H 4.161883 2.311753 6.128573 3.369092 2.081802 45 H 3.523134 3.838519 6.769802 2.740150 2.043211 46 H 4.241850 4.673030 5.547663 2.586174 5.150452 47 H 3.504457 4.421809 6.632311 3.930697 5.970086 48 H 4.638302 3.520410 4.928467 3.329980 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407504 6.388594 0.000000 9 N 9.063680 11.129794 7.648873 0.000000 10 C 1.324943 1.364653 5.690089 9.805404 0.000000 11 C 2.218036 1.321875 5.637203 11.241724 2.093288 12 C 2.437765 3.611281 3.354314 9.995639 3.476989 13 C 3.305630 4.371156 2.976435 10.014218 4.269248 14 C 4.620604 5.881177 2.483868 10.070193 5.720334 15 C 5.734418 6.879150 3.188639 10.395386 6.743944 16 C 4.707785 6.420020 1.304174 8.912797 5.971347 17 C 6.006903 8.039344 2.312487 7.784776 7.330614 18 C 5.197955 7.332918 1.385092 6.880173 6.502057 19 C 8.131595 10.261335 6.502464 1.163422 8.962079 20 C 5.551570 7.795749 2.467551 5.407881 6.767772 21 C 6.475222 8.745703 3.743696 4.842451 7.654538 22 C 7.180648 9.442235 4.889063 3.517078 8.245085 23 C 7.081623 9.284337 5.102111 2.596151 8.037643 24 C 6.240004 8.388083 4.255153 3.521022 7.188826 25 C 5.421130 7.603371 2.870925 4.846649 6.511375 26 C 4.042233 4.308602 4.446134 11.366598 4.634009 27 C 4.400394 4.340157 5.229767 11.565125 4.713257 28 C 5.483676 4.902856 6.583360 12.890476 5.558107 29 C 6.181285 5.404131 7.244739 13.964938 6.257836 30 C 5.932492 5.374269 6.705889 13.810813 6.197697 31 C 4.931624 4.848934 5.367521 12.575621 5.437270 32 H 2.102944 2.154305 6.307221 9.482759 1.081130 33 H 3.245756 2.150437 6.132124 12.195000 3.153666 34 H 3.136753 4.873066 1.995283 8.164394 4.235077 35 H 5.116663 6.150714 3.325909 10.966086 6.165016 36 H 6.872509 8.934591 3.354215 7.738020 8.185310 37 H 6.866817 9.104024 4.086543 5.645287 8.080133 38 H 8.019814 10.268807 5.849386 3.494917 9.057364 39 H 6.481486 8.498518 4.892970 3.502665 7.295634 40 H 4.999766 7.061827 2.517783 5.661066 6.057830 41 H 4.178011 4.367642 4.992677 10.777820 4.484166 42 H 7.123056 6.118635 8.320395 14.970643 7.074940 43 H 6.728118 6.071737 7.453703 14.708387 6.978939 44 H 3.270906 3.998613 4.063834 10.921833 4.142445 45 H 2.510573 4.205017 2.734114 9.157716 3.752654 46 H 5.600028 6.861757 3.004952 9.668210 6.583638 47 H 6.637780 7.884466 3.487354 10.582462 7.714404 48 H 6.081836 6.880422 4.192763 11.353952 6.944483 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347274 1.560902 0.000000 14 C 4.789370 2.564190 1.573183 0.000000 15 C 5.858948 3.936652 2.566861 1.540614 0.000000 16 C 5.450385 2.972932 2.529652 1.507690 2.492851 17 C 7.220859 4.778692 4.830762 3.932082 4.708258 18 C 6.652712 4.362955 4.280181 3.685125 4.376882 19 C 10.284817 8.919032 8.930368 8.938666 9.294470 20 C 7.337537 5.325630 5.285012 4.945251 5.505827 21 C 8.346566 6.378770 6.538764 6.165815 6.802696 22 C 9.205929 7.449926 7.601235 7.362789 7.916993 23 C 9.175145 7.630368 7.629787 7.559560 7.963971 24 C 8.262771 6.772611 6.586344 6.604495 6.893126 25 C 7.300060 5.577827 5.331454 5.240885 5.582503 26 C 3.241056 2.519114 1.528205 2.548405 3.021093 27 C 3.595482 3.579878 2.542331 3.645707 3.699851 28 C 4.246426 4.715331 3.818013 4.796905 4.710266 29 C 4.585217 5.072367 4.360217 5.148671 5.158208 30 C 4.306423 4.386888 3.855358 4.438994 4.693973 31 C 3.643475 3.108951 2.564277 3.132880 3.653945 32 H 3.135951 4.463434 5.196654 6.621808 7.587619 33 H 1.080769 2.873333 3.536398 4.856428 5.871264 34 H 4.268402 2.627137 1.934517 2.542979 3.137533 35 H 4.934798 2.773249 2.174988 1.092669 2.162326 36 H 8.144371 5.735841 5.889618 4.969864 5.710502 37 H 8.618594 6.545747 6.838181 6.337056 7.084512 38 H 10.055554 8.316724 8.566740 8.297010 8.898153 39 H 8.484561 7.220515 6.920257 7.075915 7.230563 40 H 6.729526 5.082082 4.605586 4.609571 4.805451 41 H 3.862710 3.821754 2.738220 3.893446 3.849380 42 H 5.410337 6.117260 5.443422 6.201414 6.127875 43 H 4.977434 5.063131 4.699989 5.107096 5.406258 44 H 2.766648 1.091129 2.192065 2.835510 4.255812 45 H 3.325290 1.090246 2.185450 2.754720 4.194367 46 H 5.999402 4.215917 2.773697 2.168125 1.091679 47 H 6.828014 4.737524 3.522132 2.180270 1.093276 48 H 5.832546 4.259777 2.828259 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758816 6.635273 5.716770 0.000000 20 C 3.605478 2.543496 1.472415 4.244470 0.000000 21 C 4.739991 3.041687 2.509729 3.728041 1.405667 22 C 5.996025 4.422628 3.783614 2.459264 2.430314 23 C 6.343033 5.227369 4.284055 1.432732 2.811742 24 C 5.549456 4.957934 3.771887 2.460846 2.429818 25 C 4.162846 3.774348 2.491678 3.730491 1.405259 26 C 3.876211 6.263672 5.776285 10.311029 6.779810 27 C 4.903553 7.279301 6.601141 10.574746 7.415967 28 C 6.160157 8.572626 7.957315 11.920208 8.801655 29 C 6.600745 9.015210 8.588246 12.954900 9.583138 30 C 5.880929 8.223012 7.978070 12.750069 9.107336 31 C 4.529793 6.853296 6.614051 11.494412 7.765744 32 H 6.754217 7.927591 7.009401 8.735062 7.060669 33 H 5.728109 7.641380 7.205276 11.208753 8.040128 34 H 2.512997 4.260459 3.235788 7.105551 3.817637 35 H 2.123483 4.279264 4.344738 9.821034 5.712843 36 H 3.505887 1.079785 2.212417 6.628442 2.942831 37 H 4.851032 2.753404 2.735395 4.592862 2.164138 38 H 6.887002 5.087433 4.658454 2.677260 3.413850 39 H 6.187891 5.896858 4.641167 2.680514 3.412981 40 H 3.776500 4.041767 2.689429 4.604382 2.152912 41 H 4.935828 7.197929 6.344247 9.831011 6.973422 42 H 7.666968 10.083769 9.667138 13.976288 10.656425 43 H 6.514790 8.766257 8.664323 13.629487 9.868489 44 H 3.383651 5.123771 4.980973 9.829579 6.085387 45 H 2.562647 3.914043 3.504154 8.066869 4.427407 46 H 2.773462 4.833458 4.219202 8.604473 5.112961 47 H 2.706072 4.527669 4.430323 9.473043 5.615150 48 H 3.444870 5.739239 5.430044 10.269104 6.550525 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056528 9.095791 9.049581 7.933936 6.724031 27 C 8.749929 9.656567 9.412095 8.184996 7.101157 28 C 10.136335 11.045061 10.780463 9.535014 8.474065 29 C 10.879597 11.888229 11.752361 10.563537 9.421173 30 C 10.338515 11.446459 11.473128 10.378525 9.147823 31 C 8.974764 10.105388 10.189668 9.143805 7.881698 32 H 7.855970 8.274799 7.956551 7.160759 6.681182 33 H 9.078638 10.023365 10.049135 9.118311 8.074660 34 H 5.150966 6.029256 5.858534 4.725100 3.545963 35 H 6.823444 8.092378 8.418697 7.550271 6.173365 36 H 2.939045 4.264735 5.292383 5.299051 4.298816 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150587 1.084555 2.158757 3.410030 3.878070 39 H 3.876540 3.410334 2.157938 1.084567 2.150665 40 H 3.398994 3.877041 3.402012 2.146149 1.083502 41 H 8.325477 9.117191 8.739817 7.459928 6.478227 42 H 11.958561 12.956557 12.793321 11.585422 10.464631 43 H 11.051244 12.211767 12.323798 11.277221 10.013849 44 H 7.057093 8.207280 8.512235 7.725235 6.493850 45 H 5.382529 6.473504 6.758716 6.023404 4.835897 46 H 6.474204 7.459734 7.337195 6.171939 4.941968 47 H 6.820099 7.975184 8.127804 7.152623 5.839734 48 H 7.862404 8.963498 8.961274 7.839301 6.557017 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435900 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608528 5.552694 6.370220 7.159439 7.203400 33 H 3.046372 3.482214 3.864019 3.894180 3.497781 34 H 3.210471 3.628374 5.017537 5.901056 5.656545 35 H 2.760783 4.045450 5.002272 5.054810 4.096377 36 H 7.316612 8.353889 9.641770 10.052965 9.215735 37 H 8.362577 9.194747 10.564942 11.193129 10.528468 38 H 10.075344 10.680453 12.069458 12.882069 12.394450 39 H 8.152815 8.219698 9.519491 10.642629 10.599185 40 H 5.901716 6.164518 7.518515 8.516794 8.335215 41 H 2.150438 1.081448 2.148980 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735112 3.975683 4.905542 4.957447 4.026893 45 H 3.466034 4.490316 5.710144 6.129018 5.425073 46 H 3.341352 3.693095 4.797936 5.510389 5.281690 47 H 4.030026 4.760410 5.691283 6.022919 5.463815 48 H 2.684624 3.214287 3.975767 4.304628 3.919470 31 32 33 34 35 31 C 0.000000 32 H 6.478362 0.000000 33 H 3.043899 4.167445 0.000000 34 H 4.450261 4.861951 4.851618 0.000000 35 H 2.821431 7.141199 4.800962 3.538618 0.000000 36 H 7.849383 8.732309 8.573172 5.297245 5.226279 37 H 9.144970 8.351071 9.286494 5.692259 6.842751 38 H 11.039555 9.045842 10.877622 7.055888 8.965062 39 H 9.438876 7.172361 9.364339 4.994306 8.083595 40 H 7.124836 6.295300 7.463750 2.746024 5.624411 41 H 3.373394 5.179406 4.030209 3.191448 4.534350 42 H 3.394537 7.931513 4.656366 6.953835 6.063530 43 H 2.135924 8.004482 4.045221 6.574026 4.562385 44 H 2.793725 5.177805 2.739591 3.623332 2.602757 45 H 4.102854 4.600615 3.820591 2.524058 3.065587 46 H 4.280472 7.318532 6.165947 2.697498 3.063262 47 H 4.465694 8.553280 6.812673 3.957092 2.528874 48 H 3.114183 7.831493 5.680816 3.791717 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317138 0.000000 38 H 4.726817 2.461832 0.000000 39 H 6.313653 4.961178 4.304435 0.000000 40 H 4.768526 4.301877 4.961564 2.477192 0.000000 41 H 8.273626 8.881350 10.163106 7.390570 5.495520 42 H 11.117508 12.276672 13.954809 11.624527 9.541407 43 H 9.708791 11.156305 13.127259 11.552083 9.245119 44 H 6.014411 7.080901 9.019210 8.232745 6.046751 45 H 4.819564 5.503838 7.300433 6.585287 4.514221 46 H 5.847159 6.912972 8.486587 6.394257 4.059097 47 H 5.423660 7.010774 8.907460 7.566571 5.176782 48 H 6.739569 8.146676 9.955341 8.099991 5.714606 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464172 5.954515 4.501021 0.000000 45 H 4.570538 7.184635 6.069117 1.775148 0.000000 46 H 3.531457 6.473051 6.116028 4.770346 4.395221 47 H 4.927673 6.944877 6.045173 4.950741 4.850770 48 H 3.565332 5.207896 4.621230 4.449632 4.754612 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319812 0.0727029 0.0650476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2302490115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1716098373 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 1 cycles NFock= 1 Conv=0.85D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000128 -0.000000546 -0.000000430 2 9 -0.000000012 -0.000000314 -0.000000259 3 9 0.000000562 0.000000397 0.000000261 4 8 0.000000138 0.000000112 0.000000102 5 7 -0.000000342 0.000000147 0.000000162 6 7 -0.000000486 0.000000276 0.000000230 7 7 -0.000000456 0.000000399 0.000000330 8 7 0.000000020 -0.000000093 -0.000000089 9 7 -0.000000197 0.000000445 0.000000354 10 6 -0.000000499 0.000000393 0.000000419 11 6 -0.000000429 0.000000157 0.000000252 12 6 -0.000000226 -0.000000023 -0.000000033 13 6 0.000000105 -0.000000046 -0.000000077 14 6 0.000000184 -0.000000226 -0.000000242 15 6 0.000000483 -0.000000227 -0.000000245 16 6 0.000000157 -0.000000329 -0.000000209 17 6 -0.000000121 -0.000000475 -0.000000334 18 6 -0.000000059 -0.000000210 -0.000000253 19 6 -0.000000144 0.000000279 0.000000315 20 6 -0.000000118 -0.000000091 -0.000000039 21 6 -0.000000264 -0.000000205 -0.000000097 22 6 -0.000000328 -0.000000055 -0.000000001 23 6 -0.000000166 0.000000189 0.000000175 24 6 0.000000052 0.000000289 0.000000200 25 6 0.000000048 0.000000168 0.000000066 26 6 0.000000213 0.000000003 -0.000000047 27 6 0.000000269 0.000000197 0.000000159 28 6 0.000000407 0.000000200 0.000000201 29 6 0.000000377 0.000000081 0.000000011 30 6 0.000000191 -0.000000092 -0.000000087 31 6 0.000000176 -0.000000188 -0.000000091 32 1 -0.000000557 0.000000559 0.000000521 33 1 -0.000000340 0.000000125 0.000000145 34 1 0.000000108 0.000000118 0.000000044 35 1 0.000000094 -0.000000368 -0.000000319 36 1 -0.000000223 -0.000000537 -0.000000428 37 1 -0.000000375 -0.000000331 -0.000000213 38 1 -0.000000420 -0.000000096 -0.000000018 39 1 0.000000156 0.000000414 0.000000309 40 1 0.000000186 0.000000183 0.000000117 41 1 0.000000339 0.000000316 0.000000194 42 1 0.000000437 0.000000127 0.000000031 43 1 0.000000158 -0.000000203 -0.000000210 44 1 -0.000000312 -0.000000179 -0.000000111 45 1 -0.000000324 -0.000000099 -0.000000049 46 1 0.000000542 -0.000000082 -0.000000136 47 1 0.000000560 -0.000000357 -0.000000359 48 1 0.000000564 -0.000000205 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000564 RMS 0.000000275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000068 Search for a local minimum. Step number 78 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 55 56 57 58 59 60 61 63 64 65 66 68 69 70 71 72 73 74 75 76 77 78 Trust test= 0.00D+00 RLast= 5.15D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00000 0.00013 0.00095 0.00247 0.00294 Eigenvalues --- 0.00528 0.00877 0.00941 0.01116 0.01461 Eigenvalues --- 0.01588 0.01656 0.01811 0.01925 0.01973 Eigenvalues --- 0.02030 0.02064 0.02079 0.02108 0.02128 Eigenvalues --- 0.02149 0.02152 0.02166 0.02172 0.02196 Eigenvalues --- 0.02200 0.02229 0.02265 0.02341 0.02465 Eigenvalues --- 0.02616 0.03179 0.03280 0.03730 0.04109 Eigenvalues --- 0.04340 0.04931 0.05190 0.05400 0.05543 Eigenvalues --- 0.05588 0.05888 0.06143 0.06484 0.07368 Eigenvalues --- 0.07459 0.07955 0.08491 0.09809 0.10604 Eigenvalues --- 0.11653 0.12220 0.13061 0.14453 0.14697 Eigenvalues --- 0.15125 0.15603 0.15846 0.15940 0.15969 Eigenvalues --- 0.15999 0.16032 0.16186 0.16344 0.16654 Eigenvalues --- 0.17153 0.17982 0.18468 0.19475 0.20318 Eigenvalues --- 0.21216 0.21752 0.22200 0.22611 0.23097 Eigenvalues --- 0.23401 0.23667 0.23820 0.24206 0.24947 Eigenvalues --- 0.25035 0.25090 0.25266 0.25667 0.26738 Eigenvalues --- 0.27511 0.27859 0.28448 0.29102 0.29375 Eigenvalues --- 0.31335 0.31580 0.32137 0.32796 0.34074 Eigenvalues --- 0.34203 0.34255 0.34610 0.34834 0.35067 Eigenvalues --- 0.35189 0.35403 0.35469 0.35626 0.35761 Eigenvalues --- 0.35930 0.36106 0.36420 0.36715 0.37265 Eigenvalues --- 0.37581 0.37936 0.38824 0.39506 0.40198 Eigenvalues --- 0.41565 0.43197 0.44020 0.44962 0.45102 Eigenvalues --- 0.45604 0.45750 0.46523 0.47083 0.47369 Eigenvalues --- 0.47769 0.48236 0.48643 0.49761 0.50243 Eigenvalues --- 0.51788 0.51931 0.54695 0.56481 0.60300 Eigenvalues --- 0.62169 0.65286 1.22891 Eigenvalue 1 is 6.11D-07 Eigenvector: D18 D19 D15 D16 D17 1 -0.29353 -0.28442 -0.27577 -0.26666 -0.21874 D14 D62 D59 D67 D60 1 -0.20099 -0.17060 -0.16215 0.16101 -0.15999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.71489035D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00000 0.00000 0.00001 0.00001 3.31651 R2 3.26913 -0.00000 0.00000 -0.00000 -0.00000 3.26913 R3 2.58101 0.00000 0.00000 -0.00000 -0.00000 2.58100 R4 2.54678 0.00000 0.00000 -0.00000 -0.00000 2.54678 R5 2.66329 -0.00000 0.00000 0.00000 0.00000 2.66330 R6 1.84283 -0.00000 0.00000 0.00000 0.00000 1.84283 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55923 -0.00000 0.00000 -0.00000 -0.00000 2.55923 R9 2.73528 -0.00000 0.00000 -0.00000 -0.00000 2.73527 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57882 0.00000 0.00000 -0.00000 -0.00000 2.57881 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.46453 -0.00000 0.00000 -0.00000 -0.00000 2.46453 R14 2.61745 -0.00000 0.00000 0.00000 0.00000 2.61745 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.04304 0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R18 2.94968 -0.00000 0.00000 0.00001 0.00001 2.94969 R19 2.06194 0.00000 0.00000 0.00000 0.00000 2.06194 R20 2.06027 -0.00000 0.00000 0.00000 0.00000 2.06027 R21 2.97288 0.00000 0.00000 0.00000 0.00000 2.97289 R22 2.88789 -0.00000 0.00000 -0.00000 -0.00000 2.88789 R23 2.91134 -0.00000 0.00000 0.00000 0.00000 2.91134 R24 2.84912 0.00000 0.00000 -0.00000 -0.00000 2.84912 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 -0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59527 -0.00000 0.00000 0.00000 0.00000 2.59527 R30 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78246 0.00000 0.00000 0.00000 0.00000 2.78247 R32 2.70747 0.00000 0.00000 0.00001 0.00001 2.70748 R33 2.65633 -0.00000 0.00000 0.00000 0.00000 2.65633 R34 2.65555 0.00000 0.00000 0.00000 0.00000 2.65556 R35 2.62256 -0.00000 0.00000 0.00000 0.00000 2.62256 R36 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05030 R37 2.65600 -0.00000 0.00000 0.00000 0.00000 2.65601 R38 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R39 2.65394 0.00000 0.00000 0.00001 0.00001 2.65395 R40 2.62461 0.00000 0.00000 0.00001 0.00001 2.62462 R41 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R42 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 R43 2.64181 -0.00000 0.00000 0.00000 0.00000 2.64181 R44 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R45 2.62593 -0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62609 R48 2.63539 0.00000 0.00000 -0.00000 -0.00000 2.63539 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R51 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 -0.00000 0.00000 -0.00000 -0.00000 1.55631 A2 1.86805 0.00000 0.00000 0.00000 0.00000 1.86805 A3 1.91205 0.00000 0.00000 -0.00000 -0.00000 1.91204 A4 2.10197 -0.00000 0.00000 -0.00000 -0.00000 2.10197 A5 2.26482 0.00000 0.00000 0.00000 0.00000 2.26482 A6 1.78299 0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78651 -0.00000 0.00000 -0.00000 -0.00000 1.78651 A8 1.96732 -0.00000 0.00000 -0.00000 -0.00000 1.96732 A9 2.01421 -0.00000 0.00000 0.00000 0.00000 2.01421 A10 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A11 2.14790 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A14 2.21194 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95501 -0.00000 0.00000 -0.00000 -0.00000 1.95501 A16 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A17 1.85699 0.00000 0.00000 -0.00000 -0.00000 1.85698 A18 1.92397 0.00000 0.00000 0.00001 0.00001 1.92398 A19 1.91582 0.00000 0.00000 -0.00001 -0.00001 1.91581 A20 1.90124 -0.00000 0.00000 -0.00000 -0.00000 1.90123 A21 1.91836 -0.00000 0.00000 0.00000 0.00000 1.91836 A22 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A23 1.86778 0.00000 0.00000 -0.00000 -0.00000 1.86778 A24 1.91640 0.00000 0.00000 -0.00000 -0.00000 1.91640 A25 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A27 1.93803 -0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A29 1.88476 0.00000 0.00000 0.00001 0.00001 1.88477 A30 1.91501 -0.00000 0.00000 0.00001 0.00001 1.91502 A31 1.90622 0.00000 0.00000 -0.00001 -0.00001 1.90621 A32 1.89262 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93021 -0.00000 0.00000 -0.00000 -0.00000 1.93021 A35 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A36 1.90211 0.00000 0.00000 0.00000 0.00000 1.90212 A37 1.89434 0.00000 0.00000 0.00000 0.00000 1.89434 A38 1.89425 0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98098 0.00000 0.00000 0.00000 0.00000 1.98098 A40 2.13902 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2.09973 A59 2.08730 -0.00000 0.00000 -0.00000 -0.00000 2.08730 A60 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A61 2.08867 0.00000 0.00000 -0.00000 -0.00000 2.08867 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A64 2.08068 0.00000 0.00000 -0.00000 -0.00000 2.08068 A65 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A66 2.10449 0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13486 -0.00000 0.00000 0.00000 0.00000 2.13486 A68 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 A69 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09293 A70 2.09006 -0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 -0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13692 0.00000 0.00000 -0.00000 -0.00000 2.13692 A75 2.06377 -0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 0.00000 0.00000 -0.00001 -0.00001 2.09442 A77 2.12499 0.00000 0.00000 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0.00000 0.00002 0.00002 -3.13894 D30 0.90719 -0.00000 0.00000 -0.00001 -0.00001 0.90718 D31 3.02784 -0.00000 0.00000 -0.00000 -0.00000 3.02784 D32 -1.13748 -0.00000 0.00000 -0.00001 -0.00001 -1.13748 D33 3.03723 -0.00000 0.00000 0.00001 0.00001 3.03723 D34 -1.12530 -0.00000 0.00000 0.00001 0.00001 -1.12529 D35 0.99256 -0.00000 0.00000 0.00001 0.00001 0.99257 D36 -1.15163 0.00000 0.00000 0.00000 0.00000 -1.15162 D37 0.96903 0.00000 0.00000 0.00001 0.00001 0.96903 D38 3.08689 0.00000 0.00000 0.00000 0.00000 3.08690 D39 -1.01873 0.00000 0.00000 -0.00000 -0.00000 -1.01874 D40 1.10891 -0.00000 0.00000 0.00001 0.00001 1.10891 D41 -3.10820 0.00000 0.00000 0.00001 0.00001 -3.10819 D42 -3.13538 0.00000 0.00000 -0.00001 -0.00001 -3.13539 D43 -1.00774 -0.00000 0.00000 0.00000 0.00000 -1.00774 D44 1.05834 0.00000 0.00000 0.00000 0.00000 1.05834 D45 1.04294 -0.00000 0.00000 -0.00001 -0.00001 1.04294 D46 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D47 -1.04652 0.00000 0.00000 0.00000 0.00000 -1.04652 D48 -0.03472 0.00000 0.00000 -0.00000 -0.00000 -0.03472 D49 -3.14029 -0.00000 0.00000 -0.00001 -0.00001 -3.14030 D50 2.04164 -0.00000 0.00000 0.00000 0.00000 2.04164 D51 -1.06393 -0.00000 0.00000 -0.00000 -0.00000 -1.06394 D52 -2.13111 0.00000 0.00000 -0.00000 -0.00000 -2.13111 D53 1.04651 0.00000 0.00000 -0.00001 -0.00001 1.04650 D54 0.99663 0.00000 0.00000 0.00001 0.00001 0.99665 D55 3.09555 0.00000 0.00000 0.00002 0.00002 3.09557 D56 -1.09073 0.00000 0.00000 0.00001 0.00001 -1.09072 D57 -1.13757 -0.00000 0.00000 0.00001 0.00001 -1.13756 D58 0.96135 -0.00000 0.00000 0.00001 0.00001 0.96136 D59 3.05825 -0.00000 0.00000 0.00001 0.00001 3.05825 D60 3.07325 0.00000 0.00000 0.00002 0.00002 3.07327 D61 -1.11102 0.00000 0.00000 0.00002 0.00002 -1.11100 D62 0.98588 0.00000 0.00000 0.00001 0.00001 0.98590 D63 2.35593 0.00000 0.00000 -0.00000 -0.00000 2.35593 D64 -0.79548 0.00000 0.00000 -0.00001 -0.00001 -0.79548 D65 -1.78608 0.00000 0.00000 0.00000 0.00000 -1.78608 D66 1.34570 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0.00000 0.00000 -3.13923 D85 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D86 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13809 D87 -3.11446 0.00000 0.00000 0.00000 0.00000 -3.11445 D88 0.01724 -0.00000 0.00000 0.00000 0.00000 0.01724 D89 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D90 0.00244 -0.00000 0.00000 -0.00000 -0.00000 0.00244 D91 0.00945 -0.00000 0.00000 -0.00000 -0.00000 0.00945 D92 -3.12933 -0.00000 0.00000 0.00000 0.00000 -3.12933 D93 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13887 D94 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D95 -0.00555 -0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D97 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D99 3.13953 0.00000 0.00000 -0.00000 -0.00000 3.13952 D100 0.00440 -0.00000 0.00000 -0.00000 -0.00000 0.00439 D101 -3.10853 -0.00000 0.00000 0.00000 0.00000 -3.10853 D102 0.02069 -0.00000 0.00000 -0.00000 -0.00000 0.02069 D103 -0.00112 -0.00000 0.00000 0.00001 0.00001 -0.00111 D104 3.12810 0.00000 0.00000 0.00000 0.00000 3.12811 D105 -0.02575 0.00000 0.00000 0.00001 0.00001 -0.02574 D106 3.10602 0.00000 0.00000 -0.00000 -0.00000 3.10602 D107 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13251 D108 -0.00074 0.00000 0.00000 -0.00001 -0.00001 -0.00075 D109 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D110 0.00229 0.00000 0.00000 -0.00000 -0.00000 0.00229 D111 0.01289 -0.00000 0.00000 0.00000 0.00000 0.01289 D112 -3.12686 -0.00000 0.00000 0.00000 0.00000 -3.12686 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00162 -0.00000 0.00000 -0.00001 -0.00001 -0.00162 D115 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D116 3.13813 0.00000 0.00000 -0.00001 -0.00001 3.13812 D117 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D119 -3.13997 -0.00000 0.00000 0.00001 0.00001 -3.13996 D120 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00162 D121 3.13344 0.00000 0.00000 -0.00001 -0.00001 3.13343 D122 0.00150 0.00000 0.00000 0.00000 0.00000 0.00150 D123 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00815 D124 -3.14008 0.00000 0.00000 0.00001 0.00001 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.436480D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012831 7.924349 6.660120 2 9 0 -2.047357 10.794578 2.836752 3 9 0 2.376541 9.523842 -0.064632 4 8 0 1.081055 8.395010 4.428851 5 7 0 1.118283 11.148965 5.103260 6 7 0 2.119146 10.854319 5.977021 7 7 0 2.779809 12.463105 4.512606 8 7 0 -0.512576 7.355197 6.483305 9 7 0 3.788999 4.320041 12.032151 10 6 0 3.084692 11.670570 5.580877 11 6 0 1.538769 12.101049 4.236761 12 6 0 -0.117571 10.395728 5.122930 13 6 0 -0.068494 9.165833 4.163044 14 6 0 -1.364864 8.293854 4.347387 15 6 0 -1.341901 7.065304 3.418070 16 6 0 -1.496062 7.845172 5.780775 17 6 0 -2.218983 7.247896 8.040315 18 6 0 -0.892237 7.016345 7.771531 19 6 0 2.999907 4.781386 11.312399 20 6 0 0.106389 6.451560 8.694448 21 6 0 -0.134378 6.378053 10.077390 22 6 0 0.807504 5.830411 10.937002 23 6 0 2.025057 5.346977 10.427806 24 6 0 2.280106 5.425256 9.048971 25 6 0 1.329641 5.971694 8.196312 26 6 0 0.045844 9.656486 2.720272 27 6 0 1.172532 9.349275 1.951792 28 6 0 1.280183 9.835497 0.654509 29 6 0 0.300876 10.632001 0.073377 30 6 0 -0.828044 10.946917 0.829187 31 6 0 -0.932522 10.457540 2.123323 32 1 0 4.041237 11.700798 6.083816 33 1 0 0.914570 12.485579 3.442674 34 1 0 0.968428 8.011552 5.318377 35 1 0 -2.228177 8.916142 4.099643 36 1 0 -2.765647 7.040888 8.948194 37 1 0 -1.057983 6.769552 10.490724 38 1 0 0.614186 5.780930 12.003042 39 1 0 3.220624 5.055684 8.655103 40 1 0 1.525120 6.026188 7.131983 41 1 0 1.961834 8.743148 2.375044 42 1 0 0.426953 10.992467 -0.940752 43 1 0 -1.626523 11.563842 0.433165 44 1 0 -0.946160 11.052335 4.852982 45 1 0 -0.255035 10.056665 6.149955 46 1 0 -0.444973 6.473750 3.611322 47 1 0 -2.223084 6.440154 3.585268 48 1 0 -1.332247 7.379126 2.371505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877346 0.000000 3 F 8.765045 5.440926 0.000000 4 O 4.686148 4.252019 4.810815 0.000000 5 N 5.466998 3.909466 5.561596 2.835574 0.000000 6 N 5.948826 5.217720 6.191769 3.085881 1.360882 7 N 7.665951 5.375313 5.454631 4.409328 2.199205 8 N 2.570306 5.242351 7.478336 2.800296 4.353953 9 N 9.386939 12.670360 13.244121 9.041488 10.088431 10 C 7.237315 5.885194 6.081258 4.008867 2.089725 11 C 6.635854 4.065364 5.083880 3.739134 1.354287 12 C 4.105265 3.018238 5.821648 2.433377 1.447443 13 C 4.055341 2.885785 4.896899 1.409356 2.495047 14 C 2.863750 3.000239 5.914127 2.449365 3.858630 15 C 3.747113 3.839673 5.656893 2.942875 5.056547 16 C 1.755023 4.203593 7.209977 2.961680 4.267186 17 C 1.729947 6.299640 9.591086 5.024817 5.914556 18 C 2.560590 6.321502 8.853130 4.119236 5.314171 19 C 8.226477 11.552919 12.341650 8.007715 9.090653 20 C 4.004638 7.603488 9.555836 4.787723 5.998848 21 C 4.728029 8.694367 10.911523 6.119754 7.005193 22 C 6.105018 9.920042 11.710648 7.000574 7.900389 23 C 6.798427 10.192399 11.298717 6.794785 7.926922 24 C 6.321966 9.281607 9.993272 5.621626 7.048356 25 C 5.002980 7.961734 9.053009 4.486426 6.034549 26 C 5.279980 2.385437 3.633929 2.362673 3.009361 27 C 6.458795 3.638646 2.355011 2.656089 3.629543 28 C 7.625603 4.093231 1.347700 4.044788 4.641422 29 C 7.854758 3.629996 2.357000 4.958121 5.122024 30 C 6.921633 2.353774 3.618483 4.807751 4.700715 31 C 5.597077 1.365808 4.075395 3.691068 3.682920 32 H 8.022068 6.959571 6.731550 4.736013 3.132039 33 H 6.825047 3.464048 4.817722 4.211059 2.141397 34 H 4.202178 4.795691 5.765986 0.975183 3.148348 35 H 2.855762 2.270708 6.238102 3.366151 4.146269 36 H 2.465133 7.208041 10.669498 6.087300 6.837012 37 H 4.452922 8.704193 11.436679 6.630529 7.275999 38 H 6.804138 10.781527 12.757117 8.026191 8.756534 39 H 7.145988 9.723154 9.834160 5.795693 7.359586 40 H 4.941525 7.345008 8.046724 3.621524 5.524860 41 H 6.616615 4.527157 2.594897 2.261657 3.733992 42 H 8.889248 4.520056 2.593326 6.000606 6.085435 43 H 7.344572 2.558534 4.520389 5.773905 5.432851 44 H 4.161872 2.311764 6.128585 3.369104 2.081803 45 H 3.523135 3.838521 6.769800 2.740152 2.043207 46 H 4.241852 4.673023 5.547670 2.586186 5.150465 47 H 3.504462 4.421784 6.632304 3.930704 5.970087 48 H 4.638302 3.520391 4.928456 3.329973 5.261109 6 7 8 9 10 6 N 0.000000 7 N 2.273583 0.000000 8 N 4.407509 6.388597 0.000000 9 N 9.063652 11.129758 7.648882 0.000000 10 C 1.324944 1.364650 5.690093 9.805368 0.000000 11 C 2.218035 1.321875 5.637206 11.241696 2.093284 12 C 2.437761 3.611282 3.354322 9.995629 3.476986 13 C 3.305641 4.371158 2.976445 10.014229 4.269255 14 C 4.620608 5.881179 2.483872 10.070208 5.720337 15 C 5.734432 6.879154 3.188650 10.395431 6.743956 16 C 4.707781 6.420017 1.304174 8.912806 5.971342 17 C 6.006898 8.039344 2.312491 7.784789 7.330610 18 C 5.197955 7.332919 1.385095 6.880182 6.502056 19 C 8.131575 10.261308 6.502475 1.163421 8.962052 20 C 5.551566 7.795746 2.467555 5.407887 6.767768 21 C 6.475210 8.745694 3.743700 4.842457 7.654526 22 C 7.180631 9.442218 4.889069 3.517084 8.245066 23 C 7.081607 9.284316 5.102118 2.596153 8.037622 24 C 6.239993 8.388065 4.255160 3.521025 7.188809 25 C 5.421125 7.603361 2.870929 4.846654 6.511366 26 C 4.042252 4.308612 4.446142 11.366615 4.634026 27 C 4.400421 4.340166 5.229775 11.565151 4.713282 28 C 5.483703 4.902868 6.583368 12.890506 5.558134 29 C 6.181306 5.404147 7.244745 13.964960 6.257860 30 C 5.932512 5.374291 6.705895 13.810828 6.197720 31 C 4.931643 4.848955 5.367526 12.575632 5.437291 32 H 2.102943 2.154301 6.307222 9.482715 1.081129 33 H 3.245756 2.150436 6.132129 12.194977 3.153662 34 H 3.136764 4.873058 1.995302 8.164412 4.235079 35 H 5.116668 6.150724 3.325911 10.966094 6.165023 36 H 6.872505 8.934593 3.354220 7.738035 8.185307 37 H 6.866803 9.104015 4.086546 5.645293 8.080119 38 H 8.019794 10.268788 5.849393 3.494922 9.057342 39 H 6.481477 8.498499 4.892979 3.502666 7.295619 40 H 4.999765 7.061818 2.517787 5.661072 6.057825 41 H 4.178041 4.367646 4.992687 10.777853 4.484191 42 H 7.123075 6.118646 8.320401 14.970666 7.074960 43 H 6.728135 6.071760 7.453708 14.708398 6.978959 44 H 3.270898 3.998621 4.063838 10.921812 4.142441 45 H 2.510556 4.205014 2.734114 9.157690 3.752641 46 H 5.600056 6.861771 3.004964 9.668265 6.583663 47 H 6.637793 7.884468 3.487372 10.582526 7.714415 48 H 6.081844 6.880418 4.192772 11.353996 6.944488 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347270 1.560907 0.000000 14 C 4.789369 2.564192 1.573183 0.000000 15 C 5.858946 3.936655 2.566861 1.540614 0.000000 16 C 5.450382 2.972933 2.529654 1.507690 2.492856 17 C 7.220859 4.778693 4.830767 3.932081 4.708264 18 C 6.652714 4.362960 4.280190 3.685128 4.376896 19 C 10.284797 8.919026 8.930383 8.938683 9.294515 20 C 7.337535 5.325633 5.285025 4.945258 5.505851 21 C 8.346559 6.378767 6.538773 6.165820 6.802718 22 C 9.205916 7.449921 7.601245 7.362796 7.917022 23 C 9.175130 7.630364 7.629801 7.559573 7.964010 24 C 8.262758 6.772610 6.586359 6.604511 6.893166 25 C 7.300053 5.577829 5.331469 5.240898 5.582537 26 C 3.241058 2.519117 1.528203 2.548404 3.021089 27 C 3.595480 3.579881 2.542328 3.645705 3.699847 28 C 4.246425 4.715333 3.818010 4.796903 4.710261 29 C 4.585220 5.072367 4.360213 5.148668 5.158199 30 C 4.306435 4.386891 3.855357 4.438992 4.693963 31 C 3.643490 3.108956 2.564276 3.132876 3.653933 32 H 3.135946 4.463429 5.196662 6.621811 7.587634 33 H 1.080770 2.873335 3.536391 4.856427 5.871256 34 H 4.268392 2.627145 1.934520 2.542984 3.137542 35 H 4.934807 2.773256 2.174993 1.092670 2.162320 36 H 8.144374 5.735843 5.889625 4.969863 5.710509 37 H 8.618587 6.545742 6.838186 6.337055 7.084527 38 H 10.055539 8.316716 8.566748 8.297016 8.898181 39 H 8.484548 7.220517 6.920276 7.075936 7.230610 40 H 6.729520 5.082087 4.605603 4.609588 4.805489 41 H 3.862702 3.821757 2.738218 3.893446 3.849381 42 H 5.410336 6.117258 5.443418 6.201414 6.127869 43 H 4.977450 5.063133 4.699989 5.107094 5.406247 44 H 2.766659 1.091129 2.192076 2.835516 4.255819 45 H 3.325290 1.090248 2.185451 2.754719 4.194367 46 H 5.999408 4.215930 2.773706 2.168126 1.091679 47 H 6.828010 4.737527 3.522132 2.180269 1.093275 48 H 5.832535 4.259773 2.828252 2.177590 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446400 0.000000 18 C 2.239346 1.373359 0.000000 19 C 7.758826 6.635286 5.716780 0.000000 20 C 3.605481 2.543501 1.472417 4.244478 0.000000 21 C 4.739992 3.041691 2.509732 3.728046 1.405667 22 C 5.996029 4.422633 3.783618 2.459269 2.430316 23 C 6.343040 5.227378 4.284062 1.432735 2.811746 24 C 5.549464 4.957944 3.771893 2.460851 2.429822 25 C 4.162852 3.774355 2.491681 3.730498 1.405260 26 C 3.876210 6.263672 5.776292 10.311049 6.779823 27 C 4.903552 7.279304 6.601151 10.574775 7.415985 28 C 6.160156 8.572628 7.957325 11.920240 8.801673 29 C 6.600742 9.015206 8.588251 12.954925 9.583151 30 C 5.880926 8.223006 7.978074 12.750087 9.107345 31 C 4.529790 6.853290 6.614053 11.494426 7.765752 32 H 6.754211 7.927583 7.009397 8.735028 7.060661 33 H 5.728109 7.641385 7.205281 11.208737 8.040129 34 H 2.513006 4.260481 3.235811 7.105574 3.817662 35 H 2.123481 4.279254 4.344735 9.821044 5.712845 36 H 3.505890 1.079787 2.212421 6.628456 2.942836 37 H 4.851031 2.753406 2.735396 4.592866 2.164137 38 H 6.887005 5.087439 4.658459 2.677263 3.413853 39 H 6.187902 5.896870 4.641176 2.680518 3.412987 40 H 3.776507 4.041775 2.689433 4.604390 2.152914 41 H 4.935828 7.197937 6.344260 9.831046 6.973444 42 H 7.666966 10.083766 9.667144 13.976313 10.656439 43 H 6.514787 8.766248 8.664324 13.629500 9.868496 44 H 3.383649 5.123760 4.980969 9.829563 6.085380 45 H 2.562643 3.914043 3.504152 8.066848 4.427398 46 H 2.773466 4.833466 4.219217 8.604527 5.112990 47 H 2.706084 4.527682 4.430344 9.473104 5.615185 48 H 3.444873 5.739244 5.430055 10.269148 6.550547 21 22 23 24 25 21 C 0.000000 22 C 1.387799 0.000000 23 C 2.418484 1.405498 0.000000 24 C 2.791989 2.428450 1.404409 0.000000 25 C 2.418043 2.793558 2.419388 1.388887 0.000000 26 C 8.056537 9.095803 9.049598 7.933957 6.724049 27 C 8.749944 9.656586 9.412120 8.185023 7.101181 28 C 10.136350 11.045081 10.780491 9.535044 8.474091 29 C 10.879605 11.888242 11.752382 10.563562 9.421194 30 C 10.338518 11.446466 11.473143 10.378545 9.147840 31 C 8.974766 10.105392 10.189679 9.143821 7.881712 32 H 7.855954 8.274774 7.956524 7.160737 6.681170 33 H 9.078635 10.023357 10.049124 9.118302 8.074655 34 H 5.150990 6.029280 5.858557 4.725120 3.545984 35 H 6.823441 8.092377 8.418704 7.550281 6.173373 36 H 2.939050 4.264742 5.292394 5.299062 4.298824 37 H 1.084972 2.135695 3.396000 3.876677 3.406120 38 H 2.150590 1.084555 2.158759 3.410034 3.878074 39 H 3.876545 3.410339 2.157941 1.084568 2.150670 40 H 3.398995 3.877045 3.402016 2.146152 1.083503 41 H 8.325498 9.117217 8.739848 7.459960 6.478255 42 H 11.958569 12.956569 12.793342 11.585447 10.464652 43 H 11.051243 12.211769 12.323810 11.277238 10.013864 44 H 7.057077 8.207261 8.512221 7.725228 6.493846 45 H 5.382517 6.473487 6.758697 6.023387 4.835883 46 H 6.474231 7.459771 7.337242 6.171987 4.942009 47 H 6.820132 7.975227 8.127857 7.152677 5.839781 48 H 7.862423 8.963526 8.961311 7.839340 6.557049 26 27 28 29 30 26 C 0.000000 27 C 1.397987 0.000000 28 C 2.413092 1.389584 0.000000 29 C 2.832442 2.435901 1.389667 0.000000 30 C 2.450530 2.795534 2.389641 1.394590 0.000000 31 C 1.398297 2.385148 2.727713 2.398747 1.387514 32 H 5.608548 5.552724 6.370255 7.159469 7.203427 33 H 3.046362 3.482195 3.863998 3.894167 3.497785 34 H 3.210470 3.628368 5.017533 5.901051 5.656546 35 H 2.760787 4.045453 5.002275 5.054810 4.096377 36 H 7.316614 8.353894 9.641773 10.052961 9.215728 37 H 8.362580 9.194756 10.564950 11.193129 10.528464 38 H 10.075354 10.680470 12.069476 12.882078 12.394453 39 H 8.152842 8.219731 9.519529 10.642662 10.599212 40 H 5.901738 6.164544 7.518543 8.516819 8.335238 41 H 2.150439 1.081448 2.148980 3.409431 3.876815 42 H 3.915761 3.409220 2.147426 1.083646 2.170202 43 H 3.415505 3.878820 3.388968 2.170862 1.083973 44 H 2.735126 3.975697 4.905555 4.957459 4.026908 45 H 3.466035 4.490315 5.710144 6.129017 5.425078 46 H 3.341358 3.693102 4.797941 5.510390 5.281689 47 H 4.030018 4.760403 5.691272 6.022901 5.463793 48 H 2.684611 3.214275 3.975754 4.304612 3.919451 31 32 33 34 35 31 C 0.000000 32 H 6.478385 0.000000 33 H 3.043908 4.167441 0.000000 34 H 4.450263 4.861953 4.851606 0.000000 35 H 2.821431 7.141205 4.800974 3.538626 0.000000 36 H 7.849377 8.732302 8.573179 5.297270 5.226270 37 H 9.144966 8.351052 9.286493 5.692283 6.842742 38 H 11.039557 9.045814 10.877612 7.055912 8.965059 39 H 9.438899 7.172340 9.364328 4.994325 8.083612 40 H 7.124855 6.295292 7.463746 2.746041 5.624425 41 H 3.373396 5.179440 4.030185 3.191441 4.534353 42 H 3.394536 7.931541 4.656349 6.953830 6.063532 43 H 2.135925 8.004506 4.045231 6.574027 4.562386 44 H 2.793743 5.177798 2.739611 3.623341 2.602769 45 H 4.102859 4.600598 3.820598 2.524058 3.065593 46 H 4.280470 7.318561 6.165946 2.697513 3.063259 47 H 4.465672 8.553294 6.812663 3.957108 2.528859 48 H 3.114162 7.831502 5.680797 3.791717 2.480236 36 37 38 39 40 36 H 0.000000 37 H 2.317141 0.000000 38 H 4.726823 2.461834 0.000000 39 H 6.313666 4.961182 4.304439 0.000000 40 H 4.768535 4.301879 4.961569 2.477197 0.000000 41 H 8.273637 8.881365 10.163130 7.390608 5.495549 42 H 11.117505 12.276673 13.954819 11.624561 9.541433 43 H 9.708781 11.156296 13.127257 11.552108 9.245140 44 H 6.014400 7.080881 9.019187 8.232742 6.046753 45 H 4.819567 5.503827 7.300416 6.585270 4.514208 46 H 5.847169 6.912992 8.486624 6.394313 4.059142 47 H 5.423673 7.010798 8.907502 7.566633 5.176832 48 H 6.739575 8.146688 9.955367 8.100038 5.714642 41 42 43 44 45 41 H 0.000000 42 H 4.290664 0.000000 43 H 4.960193 2.535918 0.000000 44 H 4.464185 5.954526 4.501034 0.000000 45 H 4.570535 7.184634 6.069123 1.775149 0.000000 46 H 3.531468 6.473054 6.116026 4.770361 4.395227 47 H 4.927673 6.944862 6.045148 4.950742 4.850772 48 H 3.565324 5.207885 4.621212 4.449635 4.754607 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773163 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319812 0.0727029 0.0650474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2281314908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1694924248 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000015 -0.000006 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001600 -0.000000767 -0.000001165 2 9 -0.000000627 -0.000000143 -0.000000400 3 9 0.000001071 0.000000379 -0.000000228 4 8 -0.000001022 0.000000970 0.000001630 5 7 0.000000431 0.000001824 -0.000000283 6 7 0.000000806 0.000000598 -0.000000070 7 7 -0.000002433 0.000000540 0.000000116 8 7 -0.000000935 0.000000670 0.000001072 9 7 0.000000727 -0.000000273 0.000001423 10 6 0.000000800 -0.000001133 0.000002334 11 6 -0.000001164 0.000000821 -0.000001665 12 6 -0.000000534 -0.000003285 0.000001072 13 6 -0.000001021 0.000000776 0.000000810 14 6 0.000000142 -0.000000362 -0.000000762 15 6 0.000000626 0.000000135 -0.000000170 16 6 -0.000001368 -0.000001111 -0.000000149 17 6 0.000001560 -0.000001219 0.000000726 18 6 -0.000000793 -0.000000342 -0.000000011 19 6 -0.000002554 0.000001877 -0.000002349 20 6 0.000000365 0.000000193 -0.000001276 21 6 -0.000000062 -0.000000211 0.000000276 22 6 0.000001310 -0.000000630 -0.000000800 23 6 -0.000000290 0.000000202 -0.000000245 24 6 -0.000001288 0.000000610 0.000001045 25 6 0.000000748 -0.000000489 0.000001194 26 6 0.000000427 -0.000000374 -0.000000785 27 6 -0.000000791 0.000001376 -0.000000702 28 6 -0.000000344 0.000000157 0.000001240 29 6 0.000001270 0.000000010 -0.000000753 30 6 0.000000186 -0.000000340 0.000000396 31 6 0.000001436 0.000000103 0.000000485 32 1 -0.000000028 0.000000528 0.000000857 33 1 -0.000000107 -0.000000343 0.000000555 34 1 -0.000000029 0.000000442 -0.000000503 35 1 0.000000944 0.000000215 0.000000014 36 1 0.000000706 -0.000000192 -0.000001430 37 1 -0.000000585 -0.000000389 -0.000000187 38 1 -0.000000514 0.000000048 -0.000000518 39 1 -0.000000788 0.000000890 0.000000493 40 1 0.000000019 0.000000003 0.000000717 41 1 0.000000694 0.000000095 0.000000356 42 1 -0.000000018 0.000000058 0.000000123 43 1 0.000000171 -0.000000180 -0.000000310 44 1 -0.000000187 -0.000000748 -0.000001016 45 1 -0.000000438 0.000000400 -0.000000974 46 1 0.000000825 -0.000000234 -0.000000185 47 1 0.000000302 -0.000000738 -0.000000067 48 1 0.000000750 -0.000000421 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002612 RMS 0.000000619 Search for a local minimum. Step number 79 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 DE= 1.67D-10 DEPred=-2.44D-12 R=-6.85D+01 Trust test=-6.85D+01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00000 0.00037 0.00126 0.00237 0.00375 Eigenvalues --- 0.00580 0.00756 0.00808 0.01032 0.01128 Eigenvalues --- 0.01452 0.01551 0.01714 0.01787 0.01959 Eigenvalues --- 0.01993 0.02019 0.02069 0.02084 0.02094 Eigenvalues --- 0.02113 0.02149 0.02161 0.02170 0.02190 Eigenvalues --- 0.02197 0.02230 0.02240 0.02263 0.02319 Eigenvalues --- 0.02438 0.02546 0.03266 0.03702 0.04155 Eigenvalues --- 0.04429 0.04666 0.05201 0.05253 0.05329 Eigenvalues --- 0.05474 0.05577 0.05828 0.06199 0.06571 Eigenvalues --- 0.06805 0.07629 0.08138 0.09151 0.09726 Eigenvalues --- 0.11615 0.12300 0.13345 0.14690 0.14986 Eigenvalues --- 0.15071 0.15431 0.15796 0.15869 0.15932 Eigenvalues --- 0.15992 0.16013 0.16064 0.16398 0.16813 Eigenvalues --- 0.17235 0.17541 0.18817 0.19269 0.20510 Eigenvalues --- 0.21495 0.21724 0.22064 0.22182 0.22714 Eigenvalues --- 0.23045 0.23490 0.23837 0.24076 0.24446 Eigenvalues --- 0.24802 0.24976 0.25061 0.25434 0.25938 Eigenvalues --- 0.27467 0.27890 0.28016 0.29014 0.29187 Eigenvalues --- 0.30235 0.30751 0.32108 0.32499 0.33403 Eigenvalues --- 0.34130 0.34315 0.34453 0.34745 0.34788 Eigenvalues --- 0.35153 0.35362 0.35402 0.35479 0.35621 Eigenvalues --- 0.35728 0.36050 0.36111 0.36569 0.37031 Eigenvalues --- 0.37452 0.38332 0.38555 0.39540 0.40203 Eigenvalues --- 0.41283 0.43062 0.43532 0.44340 0.44908 Eigenvalues --- 0.45342 0.45788 0.46048 0.46766 0.47127 Eigenvalues --- 0.47223 0.48128 0.48722 0.49484 0.50062 Eigenvalues --- 0.51257 0.53026 0.53153 0.54459 0.56490 Eigenvalues --- 0.59632 0.61725 1.23084 Eigenvalue 1 is 1.58D-06 Eigenvector: D62 D60 D61 D33 D30 1 0.24991 0.24484 0.22824 0.21185 0.21008 D59 D34 D57 D31 D56 1 0.20992 0.20620 0.20485 0.20443 0.19867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.86859517D-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= 1.00000000D-04 Quartic linear search produced a step of -0.98084. Iteration 1 RMS(Cart)= 0.00010481 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 3.31651 -0.00000 -0.00001 -0.00001 -0.00001 3.31650 R2 3.26913 0.00000 0.00000 -0.00000 -0.00000 3.26913 R3 2.58100 0.00000 0.00000 0.00000 0.00000 2.58101 R4 2.54678 0.00000 0.00000 0.00000 0.00000 2.54679 R5 2.66330 -0.00000 -0.00000 0.00000 -0.00000 2.66330 R6 1.84283 -0.00000 -0.00000 -0.00000 -0.00000 1.84283 R7 2.57169 0.00000 0.00000 -0.00001 -0.00001 2.57169 R8 2.55923 -0.00000 0.00000 0.00001 0.00001 2.55924 R9 2.73527 0.00000 0.00000 0.00001 0.00001 2.73528 R10 2.50378 -0.00000 -0.00000 0.00001 0.00001 2.50379 R11 2.57881 0.00000 0.00000 -0.00002 -0.00001 2.57880 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.46453 -0.00000 0.00000 0.00000 0.00000 2.46453 R14 2.61745 -0.00000 -0.00000 -0.00000 -0.00001 2.61744 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.04304 0.00000 0.00000 -0.00001 -0.00000 2.04303 R17 2.04236 -0.00000 -0.00000 -0.00001 -0.00001 2.04235 R18 2.94969 -0.00000 -0.00001 -0.00002 -0.00003 2.94966 R19 2.06194 -0.00000 -0.00000 -0.00000 -0.00000 2.06193 R20 2.06027 -0.00000 -0.00000 0.00000 -0.00000 2.06027 R21 2.97289 -0.00000 -0.00000 -0.00001 -0.00001 2.97287 R22 2.88789 0.00000 0.00000 -0.00001 -0.00001 2.88788 R23 2.91134 -0.00000 -0.00000 -0.00001 -0.00001 2.91133 R24 2.84912 -0.00000 0.00000 0.00001 0.00001 2.84913 R25 2.06485 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 -0.00000 -0.00000 -0.00000 -0.00000 2.06480 R29 2.59527 -0.00000 -0.00000 -0.00000 -0.00001 2.59527 R30 2.04050 -0.00000 -0.00000 -0.00001 -0.00002 2.04049 R31 2.78247 -0.00000 -0.00000 0.00000 -0.00000 2.78246 R32 2.70748 -0.00000 -0.00001 -0.00001 -0.00002 2.70746 R33 2.65633 -0.00000 -0.00000 0.00000 0.00000 2.65633 R34 2.65556 -0.00000 -0.00000 0.00000 0.00000 2.65556 R35 2.62256 -0.00000 -0.00000 0.00000 -0.00000 2.62256 R36 2.05030 0.00000 0.00000 -0.00000 -0.00000 2.05030 R37 2.65601 -0.00000 -0.00000 -0.00000 -0.00001 2.65600 R38 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R39 2.65395 -0.00000 -0.00000 -0.00001 -0.00001 2.65394 R40 2.62462 -0.00000 -0.00000 -0.00000 -0.00001 2.62461 R41 2.04954 -0.00000 -0.00000 -0.00000 -0.00001 2.04953 R42 2.04752 -0.00000 -0.00000 0.00000 0.00000 2.04753 R43 2.64181 -0.00000 -0.00000 -0.00001 -0.00001 2.64181 R44 2.64240 -0.00000 -0.00000 -0.00001 -0.00001 2.64239 R45 2.62593 -0.00000 -0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 -0.00000 -0.00000 0.00000 0.00000 2.62609 R48 2.63539 0.00000 0.00000 -0.00000 -0.00000 2.63539 R49 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R50 2.62202 -0.00000 -0.00000 -0.00000 -0.00000 2.62202 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55631 -0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86805 -0.00000 -0.00000 0.00000 0.00000 1.86805 A3 1.91204 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10197 0.00000 0.00000 -0.00000 -0.00000 2.10197 A5 2.26482 -0.00000 -0.00000 0.00000 -0.00000 2.26482 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78651 0.00000 0.00000 0.00001 0.00001 1.78652 A8 1.96732 0.00000 0.00000 0.00001 0.00001 1.96733 A9 2.01421 -0.00000 -0.00000 -0.00000 -0.00001 2.01420 A10 2.12105 0.00000 0.00000 -0.00001 -0.00001 2.12104 A11 2.14790 0.00000 0.00000 0.00002 0.00002 2.14791 A12 1.92894 -0.00000 -0.00000 -0.00001 -0.00001 1.92893 A13 2.14231 0.00000 -0.00000 0.00000 0.00000 2.14231 A14 2.21193 0.00000 0.00000 0.00001 0.00001 2.21194 A15 1.95501 -0.00000 0.00000 -0.00001 -0.00001 1.95500 A16 1.90907 0.00000 -0.00000 0.00002 0.00002 1.90909 A17 1.85698 0.00000 0.00000 -0.00001 -0.00000 1.85698 A18 1.92398 -0.00000 -0.00001 -0.00001 -0.00002 1.92397 A19 1.91581 0.00000 0.00001 0.00001 0.00002 1.91583 A20 1.90123 0.00000 0.00000 -0.00000 -0.00000 1.90123 A21 1.91836 -0.00000 -0.00000 -0.00001 -0.00002 1.91835 A22 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A23 1.86778 0.00000 0.00000 0.00001 0.00001 1.86778 A24 1.91640 0.00000 0.00000 0.00000 0.00001 1.91641 A25 1.90705 -0.00000 -0.00000 0.00000 0.00000 1.90705 A26 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92630 -0.00000 -0.00000 0.00001 0.00000 1.92630 A29 1.88477 -0.00000 -0.00001 0.00001 0.00001 1.88478 A30 1.91502 -0.00000 -0.00001 -0.00002 -0.00002 1.91500 A31 1.90621 0.00000 0.00001 -0.00000 0.00001 1.90622 A32 1.89261 0.00000 0.00000 -0.00000 0.00000 1.89261 A33 1.91514 -0.00000 -0.00000 -0.00001 -0.00001 1.91513 A34 1.93021 -0.00000 0.00000 0.00001 0.00001 1.93021 A35 1.92716 0.00000 0.00000 -0.00000 -0.00000 1.92716 A36 1.90212 -0.00000 -0.00000 -0.00000 -0.00000 1.90211 A37 1.89434 -0.00000 -0.00000 0.00000 0.00000 1.89434 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89425 A39 1.98098 -0.00000 -0.00000 -0.00001 -0.00001 1.98097 A40 2.13902 0.00000 0.00001 -0.00000 0.00001 2.13902 A41 2.16315 -0.00000 -0.00001 0.00001 0.00000 2.16316 A42 1.93167 -0.00000 -0.00000 -0.00001 -0.00001 1.93166 A43 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24122 -0.00000 0.00000 0.00001 0.00001 2.24123 A45 1.98841 0.00000 0.00000 0.00000 0.00000 1.98841 A46 2.08392 -0.00000 -0.00000 -0.00001 -0.00001 2.08391 A47 2.21080 -0.00000 -0.00000 0.00000 0.00000 2.21081 A48 2.11830 -0.00000 -0.00000 0.00001 0.00001 2.11831 A49 2.09344 -0.00000 -0.00000 -0.00001 -0.00001 2.09343 A50 2.07144 0.00000 0.00000 -0.00000 -0.00000 2.07144 A51 2.11038 -0.00000 -0.00000 -0.00000 -0.00000 2.11038 A52 2.09641 0.00000 0.00000 0.00001 0.00001 2.09642 A53 2.07621 0.00000 0.00000 -0.00000 -0.00000 2.07621 A54 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A55 2.10118 -0.00000 -0.00000 -0.00000 -0.00001 2.10117 A56 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A57 2.09616 -0.00000 -0.00000 0.00000 0.00000 2.09616 A58 2.09973 -0.00000 -0.00000 -0.00000 -0.00000 2.09972 A59 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A60 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A61 2.08867 0.00000 0.00000 0.00000 0.00000 2.08868 A62 2.09967 -0.00000 -0.00000 -0.00000 -0.00001 2.09966 A63 2.10881 -0.00000 -0.00000 0.00000 0.00000 2.10881 A64 2.08068 0.00000 0.00000 0.00000 0.00000 2.08069 A65 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10450 A67 2.13486 -0.00000 -0.00000 0.00000 0.00000 2.13486 A68 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 A69 2.09293 0.00000 0.00000 0.00000 0.00000 2.09294 A70 2.09006 -0.00000 -0.00000 -0.00000 -0.00000 2.09006 A71 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10012 A72 2.07176 0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 -0.00000 -0.00000 0.00000 0.00000 2.07451 A74 2.13692 0.00000 0.00000 0.00000 0.00000 2.13692 A75 2.06377 -0.00000 -0.00000 -0.00000 -0.00001 2.06377 A76 2.09442 0.00000 0.00001 0.00001 0.00001 2.09443 A77 2.12499 -0.00000 -0.00000 -0.00000 -0.00001 2.12498 A78 2.07921 0.00000 0.00000 -0.00000 0.00000 2.07921 A79 2.12564 -0.00000 -0.00000 -0.00000 -0.00000 2.12564 A80 2.07833 -0.00000 -0.00000 0.00000 0.00000 2.07833 A81 2.08230 0.00000 0.00000 0.00000 0.00000 2.08230 A82 2.05062 -0.00000 -0.00000 -0.00001 -0.00001 2.05061 A83 2.15023 0.00000 0.00000 0.00000 0.00000 2.15023 A84 3.13963 -0.00000 -0.00000 -0.00001 -0.00002 3.13961 A85 3.14451 0.00000 0.00000 -0.00001 -0.00000 3.14451 D1 -0.00038 -0.00000 -0.00000 -0.00001 -0.00002 -0.00039 D2 3.13233 0.00000 0.00000 -0.00004 -0.00003 3.13230 D3 0.00741 -0.00000 -0.00000 -0.00001 -0.00001 0.00741 D4 -3.11018 0.00000 -0.00000 -0.00001 -0.00001 -3.11020 D5 1.16544 0.00000 0.00001 -0.00003 -0.00003 1.16542 D6 -0.95004 0.00000 0.00001 -0.00003 -0.00002 -0.95007 D7 -3.04872 -0.00000 0.00000 -0.00003 -0.00003 -3.04875 D8 0.01089 0.00000 0.00000 -0.00000 0.00000 0.01089 D9 3.06182 -0.00000 -0.00000 0.00000 -0.00000 3.06182 D10 -0.01325 -0.00000 -0.00001 0.00001 0.00000 -0.01325 D11 3.12867 -0.00000 -0.00001 -0.00001 -0.00001 3.12865 D12 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D13 0.08880 0.00000 0.00000 -0.00001 -0.00001 0.08879 D14 -1.58486 -0.00000 0.00002 -0.00002 -0.00000 -1.58486 D15 2.55977 0.00000 0.00004 -0.00002 0.00002 2.55979 D16 0.50867 0.00000 0.00003 -0.00002 0.00001 0.50868 D17 1.44551 -0.00000 0.00001 -0.00002 -0.00000 1.44551 D18 -0.69304 0.00000 0.00003 -0.00001 0.00001 -0.69302 D19 -2.74414 -0.00000 0.00002 -0.00002 0.00001 -2.74413 D20 -0.00549 0.00000 -0.00000 -0.00000 -0.00000 -0.00549 D21 3.12874 -0.00000 -0.00000 0.00001 0.00001 3.12875 D22 -0.00208 -0.00000 -0.00000 0.00000 0.00000 -0.00208 D23 -3.13618 -0.00000 -0.00000 -0.00001 -0.00001 -3.13619 D24 0.00908 0.00000 0.00000 -0.00001 -0.00000 0.00908 D25 -3.13285 0.00000 0.00000 0.00001 0.00001 -3.13284 D26 -0.00681 0.00000 0.00001 0.00003 0.00004 -0.00677 D27 -3.13938 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0.00439 0.00000 0.00000 -0.00001 -0.00000 0.00439 D101 -3.10853 -0.00000 -0.00000 0.00000 0.00000 -3.10852 D102 0.02069 0.00000 0.00000 -0.00000 -0.00000 0.02069 D103 -0.00111 -0.00000 -0.00001 0.00002 0.00001 -0.00110 D104 3.12811 -0.00000 -0.00000 0.00001 0.00001 3.12812 D105 -0.02574 -0.00000 -0.00001 0.00002 0.00001 -0.02573 D106 3.10602 0.00000 0.00000 0.00000 0.00001 3.10602 D107 -3.13251 -0.00000 -0.00000 -0.00000 -0.00000 -3.13252 D108 -0.00075 0.00000 0.00001 -0.00002 -0.00001 -0.00076 D109 -3.14115 0.00000 0.00000 -0.00001 -0.00001 -3.14116 D110 0.00229 0.00000 0.00000 -0.00001 -0.00001 0.00228 D111 0.01289 -0.00000 -0.00000 -0.00001 -0.00001 0.01289 D112 -3.12686 -0.00000 -0.00000 -0.00001 -0.00001 -3.12686 D113 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D114 -0.00162 0.00000 0.00001 0.00000 0.00001 -0.00161 D115 -0.00152 0.00000 0.00000 -0.00000 0.00000 -0.00152 D116 3.13812 0.00000 0.00001 0.00000 0.00001 3.13813 D117 -0.00035 -0.00000 -0.00000 0.00001 0.00000 -0.00035 D118 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D119 -3.13996 -0.00000 -0.00001 0.00000 -0.00000 -3.13996 D120 0.00162 -0.00000 -0.00000 -0.00001 -0.00001 0.00160 D121 3.13343 0.00000 0.00001 -0.00001 -0.00001 3.13342 D122 0.00150 -0.00000 -0.00000 0.00000 -0.00000 0.00150 D123 -0.00815 0.00000 0.00000 -0.00000 0.00000 -0.00815 D124 -3.14008 -0.00000 -0.00001 0.00001 0.00001 -3.14007 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000646 0.000006 NO RMS Displacement 0.000105 0.000004 NO Predicted change in Energy=-2.877075D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012857 7.924308 6.660123 2 9 0 -2.047339 10.794632 2.836741 3 9 0 2.376523 9.523749 -0.064625 4 8 0 1.081035 8.395046 4.428896 5 7 0 1.118306 11.148968 5.103236 6 7 0 2.119153 10.854310 5.977006 7 7 0 2.779874 12.463039 4.512564 8 7 0 -0.512584 7.355288 6.483358 9 7 0 3.789026 4.320039 12.032081 10 6 0 3.084733 11.670526 5.580850 11 6 0 1.538825 12.101024 4.236713 12 6 0 -0.117574 10.395763 5.122916 13 6 0 -0.068509 9.165866 4.163058 14 6 0 -1.364877 8.293897 4.347409 15 6 0 -1.341909 7.065326 3.418128 16 6 0 -1.496077 7.845219 5.780803 17 6 0 -2.219018 7.247862 8.040325 18 6 0 -0.892263 7.016367 7.771557 19 6 0 2.999927 4.781386 11.312336 20 6 0 0.106369 6.451577 8.694464 21 6 0 -0.134451 6.377890 10.077389 22 6 0 0.807446 5.830230 10.936972 23 6 0 2.025066 5.346980 10.427774 24 6 0 2.280171 5.425450 9.048967 25 6 0 1.329690 5.971886 8.196330 26 6 0 0.045837 9.656491 2.720281 27 6 0 1.172509 9.349239 1.951799 28 6 0 1.280169 9.835437 0.654510 29 6 0 0.300878 10.631951 0.073364 30 6 0 -0.828032 10.946899 0.829174 31 6 0 -0.932512 10.457549 2.123319 32 1 0 4.041274 11.700721 6.083793 33 1 0 0.914645 12.485547 3.442612 34 1 0 0.968409 8.011628 5.318439 35 1 0 -2.228193 8.916175 4.099657 36 1 0 -2.765689 7.040827 8.948184 37 1 0 -1.058110 6.769249 10.490734 38 1 0 0.614084 5.780609 12.002995 39 1 0 3.220741 5.056025 8.655095 40 1 0 1.525218 6.026525 7.132016 41 1 0 1.961796 8.743098 2.375057 42 1 0 0.426947 10.992396 -0.940772 43 1 0 -1.626499 11.563835 0.433144 44 1 0 -0.946151 11.052369 4.852936 45 1 0 -0.255056 10.056735 6.149950 46 1 0 -0.445003 6.473757 3.611442 47 1 0 -2.223115 6.440198 3.585302 48 1 0 -1.332195 7.379121 2.371558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877420 0.000000 3 F 8.765037 5.440922 0.000000 4 O 4.686141 4.252022 4.810821 0.000000 5 N 5.467069 3.909458 5.561585 2.835526 0.000000 6 N 5.948873 5.217708 6.191764 3.085825 1.360879 7 N 7.666017 5.375310 5.454612 4.409266 2.199201 8 N 2.570291 5.242363 7.478318 2.800273 4.353912 9 N 9.386921 12.670350 13.244020 9.041422 10.088405 10 C 7.237374 5.885192 6.081250 4.008812 2.089730 11 C 6.635939 4.065360 5.083856 3.739088 1.354293 12 C 4.105333 3.018225 5.821642 2.433350 1.447448 13 C 4.055365 2.885786 4.896894 1.409356 2.495027 14 C 2.863753 3.000258 5.914107 2.449359 3.858615 15 C 3.747059 3.839709 5.656868 2.942867 5.056518 16 C 1.755016 4.203620 7.209960 2.961666 4.267183 17 C 1.729947 6.299708 9.591083 5.024818 5.914630 18 C 2.560578 6.321542 8.853116 4.119228 5.314200 19 C 8.226458 11.552910 12.341551 8.007648 9.090628 20 C 4.004629 7.603519 9.555809 4.787705 5.998869 21 C 4.728037 8.694465 10.911547 6.119786 7.005340 22 C 6.105024 9.920122 11.710646 7.000584 7.900512 23 C 6.798418 10.192408 11.298645 6.794736 7.926916 24 C 6.321947 9.281552 9.993143 5.621519 7.048218 25 C 5.002959 7.961682 9.052898 4.486322 6.034409 26 C 5.280002 2.385438 3.633926 2.362678 3.009344 27 C 6.458795 3.638640 2.355010 2.656099 3.629533 28 C 7.625606 4.093226 1.347701 4.044796 4.641413 29 C 7.854780 3.629992 2.357001 4.958130 5.122021 30 C 6.921668 2.353768 3.618481 4.807754 4.700710 31 C 5.597119 1.365809 4.075389 3.691068 3.682909 32 H 8.022108 6.959566 6.731542 4.735946 3.132039 33 H 6.825141 3.464048 4.817681 4.211014 2.141399 34 H 4.202168 4.795693 5.765993 0.975182 3.148283 35 H 2.855781 2.270741 6.238093 3.366149 4.146274 36 H 2.465127 7.208107 10.669488 6.087294 6.837095 37 H 4.452951 8.704360 11.436764 6.630613 7.276254 38 H 6.804147 10.781642 12.757145 8.026225 8.756723 39 H 7.145957 9.723040 9.833960 5.795529 7.359340 40 H 4.941496 7.344888 8.046548 3.621331 5.524576 41 H 6.616599 4.527152 2.594892 2.261667 3.733985 42 H 8.889264 4.520045 2.593338 6.000616 6.085435 43 H 7.344618 2.558527 4.520388 5.773907 5.432847 44 H 4.161966 2.311728 6.128560 3.369073 2.081817 45 H 3.523207 3.838505 6.769802 2.740141 2.043210 46 H 4.241749 4.673072 5.547696 2.586189 5.150435 47 H 3.504398 4.421802 6.632264 3.930711 5.970070 48 H 4.638280 3.520446 4.928388 3.329929 5.261061 6 7 8 9 10 6 N 0.000000 7 N 2.273577 0.000000 8 N 4.407447 6.388539 0.000000 9 N 9.063615 11.129689 7.648851 0.000000 10 C 1.324950 1.364643 5.690034 9.805308 0.000000 11 C 2.218039 1.321874 5.637172 11.241659 2.093290 12 C 2.437762 3.611283 3.354299 9.995624 3.476995 13 C 3.305619 4.371132 2.976439 10.014197 4.269238 14 C 4.620581 5.881156 2.483881 10.070176 5.720318 15 C 5.734388 6.879113 3.188650 10.395349 6.743915 16 C 4.707761 6.420004 1.304176 8.912782 5.971330 17 C 6.006953 8.039408 2.312488 7.784784 7.330672 18 C 5.197966 7.332930 1.385092 6.880168 6.502068 19 C 8.131538 10.261243 6.502441 1.163422 8.961996 20 C 5.551571 7.795742 2.467547 5.407874 6.767768 21 C 6.475354 8.745833 3.743708 4.842441 7.654672 22 C 7.180754 9.442333 4.889066 3.517067 8.245189 23 C 7.081588 9.284274 5.102097 2.596144 8.037587 24 C 6.239823 8.387867 4.255127 3.521015 7.188611 25 C 5.420952 7.603172 2.870897 4.846640 6.511176 26 C 4.042236 4.308591 4.446135 11.366566 4.634014 27 C 4.400416 4.340149 5.229761 11.565081 4.713278 28 C 5.483699 4.902855 6.583355 12.890427 5.558131 29 C 6.181306 5.404147 7.244740 13.964896 6.257866 30 C 5.932508 5.374294 6.705891 13.810780 6.197725 31 C 4.931631 4.848948 5.367523 12.575592 5.437287 32 H 2.102942 2.154303 6.307144 9.482627 1.081127 33 H 3.245755 2.150438 6.132102 12.194940 3.153665 34 H 3.136681 4.872977 1.995284 8.164356 4.235000 35 H 5.116661 6.150729 3.325915 10.966072 6.165027 36 H 6.872571 8.934673 3.354212 7.738049 8.185383 37 H 6.867057 9.104278 4.086576 5.645272 8.080385 38 H 8.019989 10.268986 5.849392 3.494906 9.057548 39 H 6.481186 8.498163 4.892931 3.502665 7.295279 40 H 4.999431 7.061473 2.517738 5.661057 6.057470 41 H 4.178040 4.367625 4.992666 10.777771 4.484187 42 H 7.123081 6.118655 8.320395 14.970599 7.074973 43 H 6.728130 6.071767 7.453707 14.708359 6.978966 44 H 3.270909 3.998638 4.063824 10.921826 4.142463 45 H 2.510558 4.205012 2.734100 9.157715 3.752650 46 H 5.600004 6.861731 3.004924 9.668127 6.583617 47 H 6.637765 7.884436 3.487410 10.582485 7.714389 48 H 6.081776 6.880352 4.192759 11.353880 6.944420 11 12 13 14 15 11 C 0.000000 12 C 2.537111 0.000000 13 C 3.347253 1.560891 0.000000 14 C 4.789359 2.564179 1.573177 0.000000 15 C 5.858922 3.936636 2.566854 1.540609 0.000000 16 C 5.450388 2.972938 2.529656 1.507695 2.492836 17 C 7.220944 4.778767 4.830800 3.932095 4.708220 18 C 6.652748 4.362999 4.280208 3.685137 4.376861 19 C 10.284764 8.919022 8.930349 8.938649 9.294431 20 C 7.337557 5.325665 5.285035 4.945260 5.505808 21 C 8.346713 6.378902 6.538843 6.165849 6.802667 22 C 9.206044 7.450034 7.601295 7.362811 7.916957 23 C 9.175118 7.630376 7.629785 7.559555 7.963942 24 C 8.262607 6.772523 6.586282 6.604469 6.893113 25 C 7.299907 5.577735 5.331393 5.240860 5.582496 26 C 3.241038 2.519103 1.528200 2.548396 3.021087 27 C 3.595461 3.579875 2.542325 3.645685 3.699821 28 C 4.246406 4.715326 3.818005 4.796886 4.710244 29 C 4.585211 5.072362 4.360212 5.148660 5.158199 30 C 4.306430 4.386881 3.855352 4.438987 4.693971 31 C 3.643481 3.108942 2.564270 3.132876 3.653945 32 H 3.135953 4.463431 5.196636 6.621779 7.587577 33 H 1.080765 2.873342 3.536370 4.856420 5.871238 34 H 4.268334 2.627107 1.934520 2.542990 3.137552 35 H 4.934822 2.773256 2.174994 1.092669 2.162319 36 H 8.144471 5.735921 5.889652 4.969868 5.710452 37 H 8.618856 6.545967 6.838316 6.337121 7.084487 38 H 10.055742 8.316878 8.566826 8.297041 8.898109 39 H 8.484277 7.220349 6.920141 7.075865 7.230552 40 H 6.729227 5.081878 4.605446 4.609518 4.805464 41 H 3.862685 3.821755 2.738215 3.893419 3.849336 42 H 5.410331 6.117253 5.443415 6.201403 6.127866 43 H 4.977447 5.063122 4.699983 5.107094 5.406265 44 H 2.766679 1.091128 2.192049 2.835500 4.255797 45 H 3.325297 1.090247 2.185449 2.754715 4.194357 46 H 5.999390 4.215910 2.773712 2.168116 1.091680 47 H 6.827993 4.737515 3.522129 2.180270 1.093277 48 H 5.832489 4.259742 2.828221 2.177584 1.092644 16 17 18 19 20 16 C 0.000000 17 C 2.446409 0.000000 18 C 2.239350 1.373356 0.000000 19 C 7.758801 6.635281 5.716765 0.000000 20 C 3.605481 2.543500 1.472417 4.244463 0.000000 21 C 4.740014 3.041694 2.509740 3.728035 1.405668 22 C 5.996039 4.422639 3.783621 2.459257 2.430313 23 C 6.343027 5.227382 4.284058 1.432725 2.811743 24 C 5.549435 4.957948 3.771886 2.460835 2.429820 25 C 4.162824 3.774359 2.491675 3.730480 1.405260 26 C 3.876210 6.263699 5.776303 10.311000 6.779824 27 C 4.903539 7.279312 6.601147 10.574705 7.415971 28 C 6.160145 8.572637 7.957321 11.920161 8.801658 29 C 6.600741 9.015231 8.588259 12.954862 9.583148 30 C 5.880930 8.223042 7.978088 12.750040 9.107350 31 C 4.529797 6.853331 6.614072 11.494387 7.765761 32 H 6.754181 7.927624 7.009387 8.734944 7.060637 33 H 5.728120 7.641475 7.205318 11.208704 8.040153 34 H 2.512999 4.260480 3.235804 7.105514 3.817646 35 H 2.123486 4.279277 4.344747 9.821021 5.712852 36 H 3.505890 1.079778 2.212414 6.628470 2.942840 37 H 4.851080 2.753413 2.735416 4.592852 2.164142 38 H 6.887022 5.087441 4.658460 2.677257 3.413846 39 H 6.187854 5.896870 4.641161 2.680507 3.412980 40 H 3.776460 4.041781 2.689426 4.604369 2.152916 41 H 4.935806 7.197930 6.344247 9.830963 6.973421 42 H 7.666963 10.083787 9.667150 13.976249 10.656434 43 H 6.514796 8.766293 8.664344 13.629462 9.868507 44 H 3.383662 5.123857 4.981020 9.829578 6.085427 45 H 2.562656 3.914133 3.504209 8.066874 4.427454 46 H 2.773408 4.833360 4.219126 8.604385 5.112888 47 H 2.706084 4.527644 4.430334 9.473061 5.615172 48 H 3.444859 5.739216 5.430020 10.269032 6.550492 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418483 1.405494 0.000000 24 C 2.791987 2.428442 1.404403 0.000000 25 C 2.418043 2.793551 2.419380 1.388883 0.000000 26 C 8.056598 9.095842 9.049569 7.933866 6.723965 27 C 8.749986 9.656605 9.412071 8.184914 7.101083 28 C 10.136391 11.045097 10.780437 9.534930 8.473991 29 C 10.879662 11.888276 11.752343 10.563460 9.421105 30 C 10.338587 11.446514 11.473116 10.378455 9.147760 31 C 8.974840 10.105445 10.189660 9.143739 7.881636 32 H 7.856081 8.274881 7.956462 7.160500 6.680946 33 H 9.078785 10.023481 10.049113 9.118160 8.074520 34 H 5.151020 6.029289 5.858514 4.725026 3.545889 35 H 6.823483 8.092406 8.418695 7.550243 6.173337 36 H 2.939048 4.264753 5.292413 5.299085 4.298843 37 H 1.084971 2.135692 3.395995 3.876675 3.406122 38 H 2.150583 1.084553 2.158755 3.410024 3.878064 39 H 3.876540 3.410330 2.157936 1.084565 2.150661 40 H 3.398997 3.877038 3.402008 2.146147 1.083504 41 H 8.325526 9.117221 8.739788 7.459841 6.478147 42 H 11.958624 12.956602 12.793301 11.585344 10.464564 43 H 11.051320 12.211827 12.323792 11.277155 10.013790 44 H 7.057231 8.207395 8.512251 7.725156 6.493769 45 H 5.382678 6.473627 6.758738 6.023328 4.835813 46 H 6.474110 7.459635 7.337115 6.171888 4.941923 47 H 6.820087 7.975175 8.127828 7.152687 5.839804 48 H 7.862371 8.963451 8.961218 7.839248 6.556974 26 27 28 29 30 26 C 0.000000 27 C 1.397983 0.000000 28 C 2.413090 1.389582 0.000000 29 C 2.832443 2.435900 1.389667 0.000000 30 C 2.450528 2.795527 2.389637 1.394589 0.000000 31 C 1.398293 2.385138 2.727706 2.398746 1.387513 32 H 5.608531 5.552716 6.370251 7.159475 7.203431 33 H 3.046334 3.482161 3.863962 3.894144 3.497774 34 H 3.210473 3.628377 5.017540 5.901059 5.656546 35 H 2.760789 4.045443 5.002268 5.054812 4.096383 36 H 7.316635 8.353895 9.641776 10.052981 9.215760 37 H 8.362703 9.194858 10.565053 11.193253 10.528601 38 H 10.075423 10.680519 12.069524 12.882147 12.394537 39 H 8.152688 8.219557 9.519346 10.642493 10.599057 40 H 5.901578 6.164371 7.518373 8.516661 8.335087 41 H 2.150434 1.081447 2.148977 3.409428 3.876807 42 H 3.915762 3.409222 2.147432 1.083645 2.170196 43 H 3.415503 3.878813 3.388964 2.170859 1.083973 44 H 2.735093 3.975671 4.905527 4.957433 4.026877 45 H 3.466030 4.490318 5.710144 6.129015 5.425067 46 H 3.341390 3.693122 4.797974 5.510436 5.281735 47 H 4.030005 4.760369 5.691238 6.022877 5.463777 48 H 2.684584 3.214203 3.975700 4.304594 3.919460 31 32 33 34 35 31 C 0.000000 32 H 6.478378 0.000000 33 H 3.043896 4.167445 0.000000 34 H 4.450261 4.861860 4.851553 0.000000 35 H 2.821442 7.141198 4.800995 3.538629 0.000000 36 H 7.849415 8.732359 8.573282 5.297263 5.226284 37 H 9.145106 8.351303 9.286757 5.692356 6.842825 38 H 11.039644 9.046011 10.877807 7.055940 8.965102 39 H 9.438754 7.171948 9.364072 4.994183 8.083542 40 H 7.124707 6.294903 7.463475 2.745857 5.624355 41 H 3.373386 5.179429 4.030151 3.191452 4.534337 42 H 3.394531 7.931558 4.656330 6.953839 6.063529 43 H 2.135925 8.004513 4.045227 6.574026 4.562396 44 H 2.793708 5.177816 2.739630 3.623305 2.602765 45 H 4.102847 4.600599 3.820602 2.524033 3.065590 46 H 4.280511 7.318494 6.165936 2.697521 3.063254 47 H 4.465665 8.553252 6.812646 3.957142 2.528844 48 H 3.114175 7.831417 5.680760 3.791695 2.480257 36 37 38 39 40 36 H 0.000000 37 H 2.317120 0.000000 38 H 4.726826 2.461823 0.000000 39 H 6.313691 4.961176 4.304430 0.000000 40 H 4.768559 4.301884 4.961560 2.477184 0.000000 41 H 8.273624 8.881449 10.163162 7.390421 5.495364 42 H 11.117521 12.276795 13.954886 11.624390 9.541277 43 H 9.708824 11.156444 13.127352 11.551961 9.244998 44 H 6.014503 7.081131 9.019375 8.232590 6.046567 45 H 4.819658 5.504078 7.300603 6.585136 4.514025 46 H 5.847048 6.912878 8.486477 6.394223 4.059092 47 H 5.423619 7.010742 8.907430 7.566657 5.176900 48 H 6.739537 8.146661 9.955291 8.099929 5.714568 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960186 2.535908 0.000000 44 H 4.464165 5.954498 4.501003 0.000000 45 H 4.570546 7.184631 6.069108 1.775146 0.000000 46 H 3.531465 6.473102 6.116077 4.770340 4.395206 47 H 4.927629 6.944831 6.045139 4.950723 4.850775 48 H 3.565225 5.207866 4.621243 4.449609 4.754586 46 47 48 46 H 0.000000 47 H 1.778620 0.000000 48 H 1.773163 1.774398 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319808 0.0727034 0.0650475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2331343213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1744949675 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000098 -0.000055 0.000069 Rot= 1.000000 0.000002 -0.000002 0.000002 Ang= 0.00 deg. B after Tr= -0.000109 -0.000018 0.000024 Rot= 1.000000 0.000001 -0.000002 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. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 5 cycles NFock= 5 Conv=0.95D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004294 0.000000595 -0.000001181 2 9 -0.000000365 -0.000001251 0.000000164 3 9 0.000000197 0.000000403 0.000000161 4 8 0.000001093 -0.000000716 -0.000002973 5 7 -0.000001855 0.000005362 -0.000002642 6 7 0.000003859 0.000002835 -0.000000116 7 7 -0.000000043 0.000006184 -0.000004803 8 7 -0.000001259 -0.000002275 -0.000003676 9 7 -0.000000366 0.000000427 -0.000000347 10 6 -0.000007132 -0.000008117 0.000004785 11 6 -0.000000125 -0.000005740 0.000005696 12 6 0.000000722 0.000002560 0.000002129 13 6 0.000000730 -0.000003441 0.000003027 14 6 -0.000001043 -0.000002106 0.000003685 15 6 0.000000855 -0.000002561 -0.000000790 16 6 0.000001157 0.000000157 0.000003475 17 6 0.000002518 0.000000204 -0.000005899 18 6 0.000002858 0.000001496 0.000001856 19 6 0.000003374 -0.000001857 0.000005180 20 6 0.000000898 0.000000813 -0.000000727 21 6 0.000000350 -0.000001118 -0.000001752 22 6 -0.000001899 0.000002095 -0.000000047 23 6 -0.000001750 0.000001132 -0.000001192 24 6 -0.000000872 0.000000030 -0.000002344 25 6 -0.000000443 0.000001199 -0.000000814 26 6 -0.000000128 -0.000001801 -0.000000682 27 6 0.000002265 0.000000194 -0.000000345 28 6 0.000001052 0.000000262 -0.000001466 29 6 0.000000446 -0.000000491 0.000000071 30 6 0.000000472 0.000000654 -0.000000827 31 6 -0.000002401 0.000002745 0.000000575 32 1 0.000001501 0.000001723 0.000001035 33 1 -0.000001375 0.000001297 -0.000001318 34 1 -0.000000645 0.000000060 0.000000311 35 1 0.000000422 0.000001226 -0.000000384 36 1 -0.000002481 -0.000001740 0.000003161 37 1 -0.000001058 -0.000000387 -0.000000391 38 1 -0.000000393 -0.000000478 0.000001219 39 1 0.000001149 -0.000000037 0.000000234 40 1 -0.000000523 -0.000000301 0.000001293 41 1 0.000001169 0.000000124 0.000000667 42 1 0.000001139 0.000000074 -0.000000510 43 1 0.000000030 -0.000000484 0.000000016 44 1 0.000000464 0.000002276 0.000000164 45 1 -0.000000349 -0.000000664 -0.000000921 46 1 0.000000481 -0.000000256 -0.000001127 47 1 0.000001215 0.000000316 -0.000000216 48 1 0.000000387 -0.000000623 -0.000001414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008117 RMS 0.000002148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006047 RMS 0.000001234 Search for a local minimum. Step number 80 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 DE= 8.18D-10 DEPred=-2.88D-10 R=-2.84D+00 Trust test=-2.84D+00 RLast= 3.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00000 0.00040 0.00134 0.00216 0.00288 Eigenvalues --- 0.00627 0.00782 0.00925 0.01286 0.01492 Eigenvalues --- 0.01520 0.01651 0.01754 0.01827 0.01963 Eigenvalues --- 0.02012 0.02024 0.02080 0.02092 0.02115 Eigenvalues --- 0.02132 0.02151 0.02158 0.02178 0.02190 Eigenvalues --- 0.02196 0.02216 0.02242 0.02284 0.02301 Eigenvalues --- 0.02473 0.02976 0.03227 0.03805 0.04214 Eigenvalues --- 0.04723 0.04785 0.05230 0.05284 0.05388 Eigenvalues --- 0.05523 0.05630 0.05822 0.06215 0.06479 Eigenvalues --- 0.06955 0.07682 0.08229 0.09727 0.10767 Eigenvalues --- 0.11726 0.12758 0.13837 0.14690 0.14888 Eigenvalues --- 0.15385 0.15519 0.15863 0.15915 0.15963 Eigenvalues --- 0.16006 0.16030 0.16087 0.16395 0.16880 Eigenvalues --- 0.17231 0.18343 0.19150 0.19858 0.20388 Eigenvalues --- 0.21797 0.21951 0.22088 0.22380 0.22811 Eigenvalues --- 0.23149 0.23401 0.23801 0.23994 0.24310 Eigenvalues --- 0.24743 0.24936 0.25085 0.25461 0.25963 Eigenvalues --- 0.27306 0.27442 0.28042 0.28995 0.29287 Eigenvalues --- 0.30845 0.30999 0.32014 0.32226 0.33841 Eigenvalues --- 0.34225 0.34301 0.34409 0.34639 0.34785 Eigenvalues --- 0.35122 0.35382 0.35442 0.35529 0.35626 Eigenvalues --- 0.35823 0.35942 0.36239 0.36537 0.36969 Eigenvalues --- 0.37276 0.38321 0.38555 0.39176 0.40253 Eigenvalues --- 0.41835 0.43151 0.43501 0.44512 0.44880 Eigenvalues --- 0.45357 0.45838 0.45918 0.46504 0.47101 Eigenvalues --- 0.47161 0.48159 0.48705 0.49377 0.49685 Eigenvalues --- 0.51183 0.53184 0.53632 0.54436 0.56458 Eigenvalues --- 0.59598 0.61779 1.22888 Eigenvalue 1 is 2.55D-06 Eigenvector: D65 D67 D63 D30 D31 1 -0.27104 -0.25779 -0.25278 -0.24113 -0.23958 D33 D36 D34 D37 D32 1 -0.22098 -0.22065 -0.21943 -0.21910 -0.19890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.33639521D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.78872. Iteration 1 RMS(Cart)= 0.00148222 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00000 0.00001 -0.00028 -0.00027 3.31623 R2 3.26913 0.00000 0.00000 -0.00003 -0.00003 3.26910 R3 2.58101 0.00000 -0.00000 0.00003 0.00003 2.58103 R4 2.54679 -0.00000 -0.00000 -0.00001 -0.00001 2.54677 R5 2.66330 0.00000 0.00000 -0.00015 -0.00015 2.66315 R6 1.84283 0.00000 0.00000 0.00011 0.00011 1.84294 R7 2.57169 0.00000 0.00000 -0.00018 -0.00017 2.57152 R8 2.55924 -0.00000 -0.00001 0.00006 0.00005 2.55929 R9 2.73528 -0.00000 -0.00001 -0.00006 -0.00007 2.73521 R10 2.50379 -0.00001 -0.00001 -0.00014 -0.00015 2.50364 R11 2.57880 0.00001 0.00001 0.00020 0.00021 2.57901 R12 2.49798 -0.00000 0.00000 0.00001 0.00001 2.49800 R13 2.46453 -0.00000 -0.00000 0.00007 0.00007 2.46461 R14 2.61744 -0.00000 0.00000 0.00002 0.00002 2.61747 R15 2.19855 -0.00000 -0.00000 -0.00003 -0.00003 2.19852 R16 2.04303 0.00000 0.00000 0.00009 0.00009 2.04313 R17 2.04235 0.00000 0.00001 0.00004 0.00004 2.04239 R18 2.94966 0.00001 0.00002 -0.00005 -0.00002 2.94963 R19 2.06193 0.00000 0.00000 -0.00001 -0.00001 2.06193 R20 2.06027 -0.00000 0.00000 -0.00011 -0.00010 2.06016 R21 2.97287 0.00000 0.00001 0.00001 0.00002 2.97289 R22 2.88788 0.00000 0.00001 -0.00002 -0.00001 2.88786 R23 2.91133 0.00000 0.00001 -0.00003 -0.00002 2.91131 R24 2.84913 -0.00000 -0.00001 -0.00011 -0.00011 2.84901 R25 2.06484 0.00000 0.00000 -0.00002 -0.00001 2.06483 R26 2.06298 -0.00000 -0.00000 -0.00003 -0.00003 2.06295 R27 2.06599 -0.00000 -0.00000 0.00007 0.00007 2.06607 R28 2.06480 0.00000 0.00000 0.00003 0.00004 2.06484 R29 2.59527 0.00000 0.00000 -0.00011 -0.00011 2.59516 R30 2.04049 0.00000 0.00001 0.00003 0.00004 2.04052 R31 2.78246 -0.00000 0.00000 0.00002 0.00002 2.78248 R32 2.70746 0.00001 0.00002 0.00003 0.00004 2.70750 R33 2.65633 -0.00000 -0.00000 0.00003 0.00003 2.65635 R34 2.65556 -0.00000 -0.00000 0.00001 0.00001 2.65557 R35 2.62256 0.00000 0.00000 -0.00008 -0.00008 2.62248 R36 2.05030 0.00000 0.00000 0.00004 0.00004 2.05034 R37 2.65600 0.00000 0.00001 -0.00009 -0.00008 2.65591 R38 2.04951 0.00000 0.00000 -0.00004 -0.00003 2.04947 R39 2.65394 0.00000 0.00001 -0.00007 -0.00007 2.65387 R40 2.62461 0.00000 0.00001 -0.00009 -0.00008 2.62453 R41 2.04953 0.00000 0.00000 -0.00002 -0.00002 2.04951 R42 2.04753 -0.00000 -0.00000 0.00002 0.00002 2.04754 R43 2.64181 0.00000 0.00001 0.00002 0.00003 2.64183 R44 2.64239 0.00000 0.00001 0.00006 0.00007 2.64246 R45 2.62593 0.00000 0.00000 -0.00003 -0.00003 2.62590 R46 2.04364 0.00000 0.00000 0.00002 0.00003 2.04366 R47 2.62609 0.00000 -0.00000 -0.00002 -0.00002 2.62607 R48 2.63539 0.00000 0.00000 -0.00003 -0.00003 2.63536 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62202 0.00000 0.00000 0.00000 0.00001 2.62203 R51 2.04841 -0.00000 -0.00000 -0.00001 -0.00001 2.04840 A1 1.55632 -0.00000 -0.00001 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-0.00001 -0.00007 -0.00008 3.13805 D117 -0.00035 -0.00000 -0.00000 -0.00012 -0.00012 -0.00047 D118 3.14122 0.00000 0.00000 -0.00011 -0.00011 3.14111 D119 -3.13996 -0.00000 0.00000 0.00004 0.00004 -3.13992 D120 0.00160 0.00000 0.00001 0.00005 0.00006 0.00166 D121 3.13342 0.00000 0.00001 -0.00010 -0.00010 3.13332 D122 0.00150 0.00000 0.00000 -0.00003 -0.00003 0.00147 D123 -0.00815 0.00000 -0.00000 -0.00011 -0.00011 -0.00826 D124 -3.14007 -0.00000 -0.00000 -0.00004 -0.00004 -3.14011 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.006783 0.000006 NO RMS Displacement 0.001482 0.000004 NO Predicted change in Energy=-4.716997D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012439 7.925365 6.660486 2 9 0 -2.048261 10.793767 2.835699 3 9 0 2.377563 9.525186 -0.063678 4 8 0 1.080660 8.395933 4.429090 5 7 0 1.117232 11.148748 5.104058 6 7 0 2.117378 10.853487 5.978284 7 7 0 2.780050 12.461601 4.514101 8 7 0 -0.512645 7.354854 6.482885 9 7 0 3.789173 4.319449 12.031398 10 6 0 3.083772 11.668891 5.582705 11 6 0 1.538902 12.100393 4.237603 12 6 0 -0.118964 10.396100 5.122561 13 6 0 -0.069173 9.166066 4.162935 14 6 0 -1.365117 8.293416 4.347137 15 6 0 -1.341168 7.064825 3.417929 16 6 0 -1.496269 7.844894 5.780520 17 6 0 -2.218368 7.249191 8.040668 18 6 0 -0.891923 7.016789 7.771440 19 6 0 3.000204 4.781021 11.311677 20 6 0 0.106826 6.451971 8.694216 21 6 0 -0.133099 6.379997 10.077400 22 6 0 0.808807 5.832238 10.936842 23 6 0 2.025415 5.346994 10.427244 24 6 0 2.279621 5.423692 9.048207 25 6 0 1.329251 5.970389 8.195684 26 6 0 0.045484 9.656486 2.720121 27 6 0 1.172761 9.349991 1.952198 28 6 0 1.280705 9.836222 0.654959 29 6 0 0.301217 10.632137 0.073345 30 6 0 -0.828177 10.946538 0.828629 31 6 0 -0.932994 10.457125 2.122726 32 1 0 4.040147 11.698516 6.086103 33 1 0 0.915409 12.485288 3.443111 34 1 0 0.967758 8.012365 5.318599 35 1 0 -2.228698 8.915186 4.099064 36 1 0 -2.764753 7.042921 8.948897 37 1 0 -1.056066 6.772838 10.490947 38 1 0 0.616141 5.783936 12.003033 39 1 0 3.219452 5.052724 8.654046 40 1 0 1.523976 6.023630 7.131142 41 1 0 1.962287 8.744401 2.375831 42 1 0 0.427613 10.992666 -0.940724 43 1 0 -1.626771 11.563077 0.432252 44 1 0 -0.947095 11.052815 4.851494 45 1 0 -0.257651 10.057284 6.149444 46 1 0 -0.443606 6.474147 3.610842 47 1 0 -2.221731 6.438826 3.585475 48 1 0 -1.332195 7.378635 2.371335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877127 0.000000 3 F 8.765040 5.440919 0.000000 4 O 4.685512 4.251900 4.810628 0.000000 5 N 5.465057 3.910474 5.561464 2.834591 0.000000 6 N 5.945950 5.218425 6.191720 3.084535 1.360787 7 N 7.664029 5.376922 5.453494 4.407358 2.199227 8 N 2.570212 5.242729 7.478043 2.800097 4.353308 9 N 9.386759 12.670963 13.243233 9.041507 10.087945 10 C 7.234596 5.886394 6.080776 4.006935 2.089720 11 C 6.634450 4.066982 5.082919 3.737603 1.354318 12 C 4.103893 3.018289 5.821359 2.433243 1.447412 13 C 4.054616 2.885785 4.896912 1.409276 2.494853 14 C 2.863689 3.000481 5.914406 2.449296 3.858485 15 C 3.748047 3.839789 5.657201 2.942712 5.056203 16 C 1.754875 4.203869 7.210035 2.961515 4.266548 17 C 1.729931 6.299576 9.590785 5.024151 5.912397 18 C 2.560530 6.321726 8.852721 4.118789 5.312694 19 C 8.226321 11.553455 12.340725 8.007636 9.089999 20 C 4.004592 7.603803 9.555188 4.787342 5.997489 21 C 4.728008 8.694335 10.910413 6.118874 7.002746 22 C 6.104942 9.920087 11.709411 6.999805 7.898213 23 C 6.798266 10.192828 11.297821 6.794589 7.925999 24 C 6.321825 9.282431 9.992912 5.622095 7.048668 25 C 5.002902 7.962537 9.052768 4.486902 6.034774 26 C 5.279597 2.385484 3.633920 2.362448 3.009758 27 C 6.458594 3.638687 2.354994 2.655882 3.629439 28 C 7.625537 4.093230 1.347694 4.044567 4.641544 29 C 7.854767 3.629982 2.356975 4.957889 5.122582 30 C 6.921637 2.353779 3.618456 4.807554 4.701574 31 C 5.596889 1.365825 4.075373 3.690885 3.683763 32 H 8.019075 6.960777 6.731074 4.734059 3.132107 33 H 6.824396 3.466054 4.816396 4.209784 2.141451 34 H 4.201213 4.795556 5.765855 0.975242 3.147264 35 H 2.855674 2.271061 6.238443 3.366065 4.146572 36 H 2.465132 7.207871 10.669187 6.086583 6.834501 37 H 4.452881 8.703744 11.435268 6.629189 7.272578 38 H 6.804051 10.781348 12.755590 8.025143 8.753751 39 H 7.145824 9.724276 9.834145 5.796700 7.360928 40 H 4.941373 7.346150 8.047046 3.622904 5.526422 41 H 6.616418 4.527237 2.594857 2.261542 3.733394 42 H 8.889358 4.520053 2.593262 6.000366 6.085994 43 H 7.344653 2.558524 4.520358 5.773708 5.433874 44 H 4.161615 2.311516 6.127473 3.368863 2.081931 45 H 3.520667 3.837916 6.769813 2.740580 2.043142 46 H 4.243260 4.672781 5.547066 2.585765 5.149544 47 H 3.505811 4.422417 6.632906 3.930362 5.969768 48 H 4.638852 3.520158 4.929430 3.330334 5.261295 6 7 8 9 10 6 N 0.000000 7 N 2.273543 0.000000 8 N 4.405914 6.387239 0.000000 9 N 9.062491 11.127566 7.648877 0.000000 10 C 1.324871 1.364753 5.688185 9.802935 0.000000 11 C 2.217968 1.321882 5.636513 11.240554 2.093350 12 C 2.437763 3.611205 3.354794 9.996562 3.476959 13 C 3.305130 4.370576 2.976462 10.014451 4.268598 14 C 4.619781 5.880821 2.483753 10.070104 5.719534 15 C 5.733317 6.878316 3.188185 10.394679 6.742683 16 C 4.706292 6.419089 1.304213 8.912808 5.969828 17 C 6.003587 8.036795 2.312431 7.784591 7.327210 18 C 5.195339 7.330731 1.385104 6.880084 6.499135 19 C 8.130148 10.258988 6.502458 1.163408 8.959401 20 C 5.549050 7.793276 2.467576 5.407782 6.764611 21 C 6.471439 8.742005 3.743654 4.842332 7.650029 22 C 7.177228 9.438530 4.889001 3.516982 8.240677 23 C 7.079772 9.281830 5.102080 2.596151 8.034679 24 C 6.239665 8.386936 4.255234 3.521013 7.187410 25 C 5.420577 7.602283 2.871063 4.846599 6.509910 26 C 4.042423 4.308699 4.446055 11.366576 4.634150 27 C 4.400247 4.339221 5.229560 11.564698 4.712731 28 C 5.483853 4.902410 6.583162 12.889941 5.558093 29 C 6.181889 5.404801 7.244664 13.964631 6.258636 30 C 5.933288 5.375632 6.705995 13.810875 6.198901 31 C 4.932261 4.850082 5.367659 12.575838 5.438220 32 H 2.103032 2.154375 6.304979 9.479460 1.081176 33 H 3.245705 2.150457 6.131958 12.194183 3.153753 34 H 3.135090 4.871070 1.994862 8.164538 4.232901 35 H 5.116332 6.151169 3.325969 10.966197 6.164934 36 H 6.868781 8.931649 3.354177 7.737768 8.181448 37 H 6.861965 9.099478 4.086394 5.645214 8.074678 38 H 8.015713 10.264396 5.849271 3.494805 9.052210 39 H 6.482525 8.498452 4.893086 3.502682 7.295561 40 H 5.000873 7.062160 2.517980 5.661083 6.058019 41 H 4.177316 4.365606 4.992397 10.777184 4.482679 42 H 7.123717 6.119382 8.320320 14.970232 7.075844 43 H 6.729089 6.073624 7.453897 14.708596 6.980514 44 H 3.271144 3.998766 4.065107 10.923436 4.142717 45 H 2.510776 4.205082 2.734837 9.159526 3.752809 46 H 5.598396 6.859843 3.004836 9.667725 6.581489 47 H 6.636463 7.883780 3.486412 10.580942 7.713032 48 H 6.081467 6.880302 4.192501 11.353583 6.944059 11 12 13 14 15 11 C 0.000000 12 C 2.536984 0.000000 13 C 3.346902 1.560879 0.000000 14 C 4.789405 2.564266 1.573188 0.000000 15 C 5.858636 3.936617 2.566754 1.540597 0.000000 16 C 5.449966 2.972966 2.529561 1.507634 2.492870 17 C 7.219040 4.777643 4.830140 3.931999 4.708841 18 C 6.651311 4.362770 4.279908 3.685043 4.376892 19 C 10.283538 8.919836 8.930521 8.938556 9.293790 20 C 7.336002 5.325773 5.284865 4.945163 5.505587 21 C 8.343966 6.378065 6.538132 6.165628 6.802719 22 C 9.203402 7.449527 7.600728 7.362578 7.916800 23 C 9.173699 7.630956 7.629822 7.559419 7.963374 24 C 8.262500 6.774123 6.586962 6.604505 6.892276 25 C 7.299816 5.579277 5.332073 5.240934 5.581745 26 C 3.241254 2.519085 1.528192 2.548516 3.021001 27 C 3.594697 3.579679 2.542359 3.645944 3.700026 28 C 4.245995 4.715083 3.818007 4.797166 4.710506 29 C 4.585705 5.072165 4.360195 5.148940 5.158429 30 C 4.307615 4.386778 3.855356 4.439286 4.694181 31 C 3.644627 3.108920 2.564269 3.133108 3.654019 32 H 3.136031 4.463509 5.195997 6.620845 7.586093 33 H 1.080788 2.873184 3.536210 4.856938 5.871473 34 H 4.266935 2.627088 1.934376 2.542643 3.137119 35 H 4.935539 2.773379 2.174987 1.092661 2.162288 36 H 8.142221 5.734531 5.888915 4.969800 5.711277 37 H 8.615162 6.544139 6.837049 6.336725 7.084782 38 H 10.052414 8.315848 8.565955 8.296724 8.898076 39 H 8.485215 7.222747 6.921323 7.076004 7.229435 40 H 6.730516 5.084500 4.606873 4.609715 4.804278 41 H 3.861106 3.821551 2.738316 3.893720 3.849644 42 H 5.410831 6.117030 5.443399 6.201717 6.128162 43 H 4.979045 5.063035 4.699976 5.107393 5.406487 44 H 2.766670 1.091124 2.191958 2.836089 4.256110 45 H 3.325212 1.090192 2.185408 2.754274 4.194043 46 H 5.998151 4.215733 2.773344 2.168191 1.091665 47 H 6.827955 4.737540 3.522046 2.180234 1.093315 48 H 5.832766 4.259844 2.828422 2.177545 1.092664 16 17 18 19 20 16 C 0.000000 17 C 2.446336 0.000000 18 C 2.239365 1.373299 0.000000 19 C 7.758821 6.635123 5.716695 0.000000 20 C 3.605521 2.543465 1.472426 4.244386 0.000000 21 C 4.739973 3.041730 2.509736 3.727969 1.405682 22 C 5.995984 4.422597 3.783572 2.459224 2.430271 23 C 6.343013 5.227216 4.283967 1.432746 2.811644 24 C 5.549536 4.957770 3.771841 2.460806 2.429754 25 C 4.162974 3.774250 2.491696 3.730428 1.405268 26 C 3.876197 6.263250 5.776032 10.310934 6.779564 27 C 4.903579 7.278913 6.600782 10.574256 7.415494 28 C 6.160223 8.572335 7.956998 11.919622 8.801182 29 C 6.600873 9.015035 8.588072 12.954544 9.582850 30 C 5.881137 8.222926 7.978071 12.750075 9.107296 31 C 4.529954 6.853106 6.614043 11.494565 7.765756 32 H 6.752458 7.923751 7.006015 8.731544 7.056877 33 H 5.728256 7.640339 7.204537 11.207874 8.039205 34 H 2.512537 4.259517 3.235121 7.105590 3.817175 35 H 2.123503 4.279238 4.344792 9.821126 5.712926 36 H 3.505828 1.079798 2.212370 6.628247 2.942797 37 H 4.850898 2.753494 2.735357 4.592849 2.164143 38 H 6.886908 5.087411 4.658387 2.677232 3.413787 39 H 6.188004 5.896658 4.641115 2.680465 3.412908 40 H 3.776647 4.041580 2.689408 4.604368 2.152903 41 H 4.935852 7.197493 6.343797 9.830311 6.972802 42 H 7.667131 10.083660 9.666983 13.975839 10.656119 43 H 6.515050 8.766275 8.664433 13.629640 9.868577 44 H 3.384587 5.123916 4.981830 9.831100 6.086463 45 H 2.562216 3.912355 3.503966 8.068533 4.427979 46 H 2.773904 4.834648 4.219718 8.604032 5.113136 47 H 2.705835 4.528294 4.429981 9.471596 5.614409 48 H 3.444830 5.739633 5.430092 10.268739 6.550444 21 22 23 24 25 21 C 0.000000 22 C 1.387756 0.000000 23 C 2.418402 1.405449 0.000000 24 C 2.791949 2.428405 1.404368 0.000000 25 C 2.418079 2.793546 2.419324 1.388840 0.000000 26 C 8.055857 9.095165 9.049397 7.934266 6.724370 27 C 8.749003 9.655614 9.411558 8.185005 7.101220 28 C 10.135420 11.044080 10.779858 9.534929 8.474052 29 C 10.878900 11.887483 11.751972 10.563623 9.421313 30 C 10.338095 11.446037 11.473069 10.378907 9.148227 31 C 8.974389 10.105053 10.189732 9.144322 7.882218 32 H 7.850675 8.269489 7.952767 7.158696 6.679127 33 H 9.076769 10.021499 10.048157 9.118350 8.074783 34 H 5.150020 6.028505 5.858421 4.725694 3.546542 35 H 6.823431 8.092355 8.418749 7.550462 6.173582 36 H 2.939148 4.264740 5.292200 5.298818 4.298665 37 H 1.084994 2.135720 3.395970 3.876661 3.406155 38 H 2.150514 1.084535 2.158722 3.409977 3.878041 39 H 3.876492 3.410280 2.157905 1.084556 2.150596 40 H 3.399020 3.877042 3.401995 2.146174 1.083514 41 H 8.324376 9.116037 8.739086 7.459786 6.478161 42 H 11.957850 12.955767 12.792860 11.585427 10.464710 43 H 11.050985 12.211510 12.323880 11.277704 10.014345 44 H 7.057472 8.207866 8.513589 7.727296 6.495876 45 H 5.382081 6.473602 6.760089 6.025840 4.838188 46 H 6.474693 7.459950 7.336884 6.171252 4.941413 47 H 6.819893 7.974629 8.126509 7.150812 5.838059 48 H 7.862477 8.963434 8.960959 7.838854 6.556637 26 27 28 29 30 26 C 0.000000 27 C 1.397998 0.000000 28 C 2.413084 1.389569 0.000000 29 C 2.832441 2.435893 1.389659 0.000000 30 C 2.450564 2.795554 2.389633 1.394572 0.000000 31 C 1.398329 2.385168 2.727696 2.398723 1.387516 32 H 5.608659 5.552175 6.370242 7.160309 7.204657 33 H 3.046572 3.481255 3.863261 3.894449 3.499052 34 H 3.210266 3.628213 5.017363 5.900862 5.656376 35 H 2.760963 4.045740 5.002608 5.055177 4.096780 36 H 7.316133 8.353465 9.641456 10.052764 9.215602 37 H 8.361494 9.193456 10.563688 11.192089 10.527683 38 H 10.074460 10.679226 12.068200 12.881060 12.393782 39 H 8.153537 8.220111 9.519769 10.643044 10.599882 40 H 5.902600 6.165184 7.519042 8.517393 8.336026 41 H 2.150481 1.081461 2.148960 3.409420 3.876846 42 H 3.915761 3.409196 2.147401 1.083647 2.170194 43 H 3.415534 3.878835 3.388959 2.170853 1.083968 44 H 2.734538 3.974836 4.904498 4.956407 4.026026 45 H 3.465946 4.490347 5.710059 6.128766 5.424698 46 H 3.340640 3.692455 4.797296 5.509767 5.281183 47 H 4.030191 4.760783 5.691861 6.023635 5.464583 48 H 2.684820 3.215078 3.976548 4.305122 3.919683 31 32 33 34 35 31 C 0.000000 32 H 6.479317 0.000000 33 H 3.045235 4.167542 0.000000 34 H 4.450091 4.859666 4.850488 0.000000 35 H 2.821762 7.140986 4.802219 3.538316 0.000000 36 H 7.849123 8.727934 8.571850 5.296274 5.226242 37 H 9.144192 8.344840 9.283899 5.690824 6.842579 38 H 11.038975 9.039698 10.875198 7.054870 8.964962 39 H 9.439730 7.171780 9.365119 4.995479 8.083861 40 H 7.125785 6.295043 7.464914 2.747682 5.624691 41 H 3.373446 5.177878 4.028558 3.191371 4.534651 42 H 3.394522 7.932523 4.656595 6.953637 6.063940 43 H 2.135921 8.006144 4.047027 6.573851 4.562801 44 H 2.793067 5.178202 2.739424 3.623422 2.603481 45 H 4.102489 4.600948 3.820407 2.524604 3.064877 46 H 4.279965 7.316078 6.165134 2.697127 3.063263 47 H 4.466229 8.551526 6.813341 3.956334 2.529067 48 H 3.114205 7.830897 5.681403 3.791802 2.479870 36 37 38 39 40 36 H 0.000000 37 H 2.317429 0.000000 38 H 4.726863 2.461829 0.000000 39 H 6.313361 4.961154 4.304371 0.000000 40 H 4.768268 4.301886 4.961546 2.477203 0.000000 41 H 8.273158 8.879901 10.161668 7.390868 5.496153 42 H 11.117386 12.275640 13.953754 11.624839 9.541925 43 H 9.708761 11.155691 13.126770 11.552856 9.245962 44 H 6.014302 7.080502 9.019384 8.235326 6.049437 45 H 4.817560 5.502154 7.299967 6.588543 4.517554 46 H 5.848594 6.913767 8.486950 6.393148 4.057937 47 H 5.424583 7.011126 8.907170 7.564269 5.174405 48 H 6.740122 8.146861 9.955334 8.099371 5.713975 41 42 43 44 45 41 H 0.000000 42 H 4.290624 0.000000 43 H 4.960219 2.535927 0.000000 44 H 4.463428 5.953422 4.500226 0.000000 45 H 4.570771 7.184358 6.068623 1.775130 0.000000 46 H 3.530953 6.472464 6.115597 4.770421 4.395219 47 H 4.927974 6.945715 6.046051 4.951403 4.850236 48 H 3.566364 5.208443 4.621296 4.449617 4.754357 46 47 48 46 H 0.000000 47 H 1.778656 0.000000 48 H 1.773152 1.774443 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320114 0.0727102 0.0650565 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3396267722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.2809849722 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000393 0.000446 -0.000527 Rot= 1.000000 -0.000019 0.000004 -0.000011 Ang= -0.00 deg. B after Tr= 0.000491 0.000500 -0.000595 Rot= 1.000000 -0.000021 0.000006 -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. SCF Done: E(RB3LYP) = -1795.48180279 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000051700 -0.000001098 0.000007819 2 9 0.000007604 -0.000016010 -0.000003154 3 9 0.000007871 -0.000000572 -0.000002313 4 8 0.000007239 -0.000060292 0.000083690 5 7 -0.000029400 0.000070009 -0.000086036 6 7 -0.000001529 -0.000071617 0.000090398 7 7 -0.000003628 -0.000036135 0.000036562 8 7 -0.000010756 -0.000012883 -0.000002541 9 7 0.000021839 -0.000014977 0.000015739 10 6 0.000030125 0.000084307 -0.000076568 11 6 0.000020685 0.000011156 0.000008653 12 6 -0.000001104 -0.000014241 -0.000011970 13 6 0.000012405 -0.000001546 -0.000039279 14 6 0.000007076 0.000001222 -0.000039460 15 6 -0.000044607 -0.000009308 -0.000020480 16 6 0.000067484 0.000014556 0.000023691 17 6 -0.000051326 -0.000000204 0.000035551 18 6 0.000054559 0.000009812 -0.000020978 19 6 -0.000024921 0.000023935 -0.000013107 20 6 -0.000009566 -0.000007170 0.000002615 21 6 -0.000032018 0.000028347 -0.000040203 22 6 -0.000016384 -0.000010157 0.000023848 23 6 0.000037237 -0.000023927 0.000023545 24 6 0.000031543 -0.000002923 -0.000014171 25 6 -0.000047791 0.000013606 -0.000023350 26 6 -0.000027211 0.000056519 -0.000013774 27 6 -0.000006454 -0.000016752 0.000011638 28 6 -0.000000474 -0.000001568 -0.000006322 29 6 0.000011412 0.000009756 -0.000011824 30 6 -0.000010115 -0.000005421 0.000011521 31 6 0.000009589 -0.000009371 0.000007138 32 1 -0.000037956 -0.000008386 -0.000006030 33 1 0.000006197 -0.000006701 0.000010603 34 1 0.000035890 -0.000000721 -0.000036729 35 1 -0.000007898 0.000004422 0.000004467 36 1 0.000002659 -0.000001728 -0.000008999 37 1 0.000014017 -0.000004439 -0.000003011 38 1 0.000002107 -0.000000945 0.000014644 39 1 0.000007933 -0.000004972 0.000000664 40 1 0.000005063 0.000003892 0.000006587 41 1 -0.000010238 0.000002840 -0.000001977 42 1 -0.000002777 -0.000001447 -0.000000717 43 1 -0.000001751 0.000002012 -0.000002204 44 1 0.000011649 0.000019916 0.000015932 45 1 -0.000010018 -0.000011377 0.000039201 46 1 0.000004638 -0.000000761 0.000013102 47 1 0.000021952 0.000008707 -0.000011448 48 1 0.000000845 -0.000007363 0.000009037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090398 RMS 0.000026951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077291 RMS 0.000014868 Search for a local minimum. Step number 81 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 DE= 1.71D-07 DEPred=-4.72D-09 R=-3.63D+01 Trust test=-3.63D+01 RLast= 6.00D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 ITU= 0 Eigenvalues --- 0.00000 0.00047 0.00135 0.00226 0.00304 Eigenvalues --- 0.00603 0.00714 0.00954 0.01329 0.01482 Eigenvalues --- 0.01618 0.01686 0.01779 0.01943 0.01988 Eigenvalues --- 0.02021 0.02080 0.02085 0.02107 0.02117 Eigenvalues --- 0.02139 0.02156 0.02170 0.02177 0.02193 Eigenvalues --- 0.02199 0.02224 0.02245 0.02271 0.02318 Eigenvalues --- 0.02478 0.03168 0.03308 0.03846 0.04506 Eigenvalues --- 0.04743 0.04841 0.05159 0.05250 0.05438 Eigenvalues --- 0.05551 0.05651 0.05891 0.06157 0.06880 Eigenvalues --- 0.06964 0.07513 0.08296 0.09679 0.11030 Eigenvalues --- 0.12558 0.13118 0.14580 0.14706 0.14851 Eigenvalues --- 0.15386 0.15700 0.15857 0.15953 0.15992 Eigenvalues --- 0.16017 0.16086 0.16258 0.16494 0.16998 Eigenvalues --- 0.17798 0.18179 0.19277 0.19897 0.20797 Eigenvalues --- 0.21627 0.21889 0.22111 0.22419 0.22838 Eigenvalues --- 0.23185 0.23511 0.23734 0.23934 0.24585 Eigenvalues --- 0.24937 0.25118 0.25219 0.25479 0.25837 Eigenvalues --- 0.27431 0.27688 0.28713 0.29230 0.29687 Eigenvalues --- 0.30926 0.31129 0.32102 0.33290 0.34009 Eigenvalues --- 0.34105 0.34351 0.34478 0.34716 0.34968 Eigenvalues --- 0.35208 0.35348 0.35465 0.35475 0.35607 Eigenvalues --- 0.35812 0.35917 0.36280 0.36401 0.36859 Eigenvalues --- 0.37051 0.37973 0.38674 0.38943 0.40582 Eigenvalues --- 0.41847 0.43155 0.43623 0.44865 0.45065 Eigenvalues --- 0.45509 0.45766 0.45991 0.47059 0.47092 Eigenvalues --- 0.47368 0.48175 0.48503 0.49015 0.49609 Eigenvalues --- 0.51170 0.53481 0.53769 0.54483 0.56456 Eigenvalues --- 0.59218 0.61937 1.23010 Eigenvalue 1 is 1.92D-06 Eigenvector: D15 D16 D14 D7 D65 1 0.31206 0.30900 0.26595 -0.24962 0.24544 D18 D19 D6 D5 D63 1 0.24299 0.23993 -0.23874 -0.23652 0.23580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-3.45866050D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.05416 0.26316 0.68268 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00138235 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31623 0.00005 0.00026 -0.00000 0.00026 3.31649 R2 3.26910 0.00001 0.00003 0.00001 0.00003 3.26913 R3 2.58103 -0.00001 -0.00003 0.00000 -0.00003 2.58101 R4 2.54677 0.00001 0.00001 0.00000 0.00001 2.54679 R5 2.66315 0.00008 0.00014 0.00000 0.00014 2.66329 R6 1.84294 -0.00004 -0.00011 -0.00001 -0.00011 1.84283 R7 2.57152 0.00004 0.00017 0.00001 0.00018 2.57170 R8 2.55929 -0.00001 -0.00005 0.00000 -0.00005 2.55924 R9 2.73521 0.00001 0.00006 0.00000 0.00006 2.73527 R10 2.50364 0.00005 0.00013 0.00000 0.00014 2.50378 R11 2.57901 -0.00005 -0.00019 0.00000 -0.00019 2.57882 R12 2.49800 -0.00002 -0.00001 -0.00002 -0.00003 2.49797 R13 2.46461 -0.00002 -0.00007 0.00000 -0.00007 2.46454 R14 2.61747 -0.00001 -0.00002 -0.00002 -0.00003 2.61743 R15 2.19852 0.00003 0.00002 0.00000 0.00003 2.19855 R16 2.04313 -0.00004 -0.00009 -0.00000 -0.00009 2.04304 R17 2.04239 -0.00001 -0.00004 -0.00000 -0.00004 2.04235 R18 2.94963 0.00004 0.00004 -0.00000 0.00004 2.94967 R19 2.06193 -0.00000 0.00001 0.00000 0.00001 2.06194 R20 2.06016 0.00004 0.00010 0.00001 0.00011 2.06027 R21 2.97289 0.00001 -0.00001 0.00002 0.00001 2.97290 R22 2.88786 0.00002 0.00002 0.00001 0.00002 2.88789 R23 2.91131 0.00001 0.00003 -0.00000 0.00002 2.91133 R24 2.84901 0.00002 0.00010 0.00001 0.00011 2.84912 R25 2.06483 0.00001 0.00001 0.00000 0.00002 2.06485 R26 2.06295 0.00001 0.00002 0.00000 0.00003 2.06298 R27 2.06607 -0.00002 -0.00007 -0.00000 -0.00007 2.06599 R28 2.06484 -0.00001 -0.00003 -0.00000 -0.00004 2.06480 R29 2.59516 0.00005 0.00011 0.00001 0.00011 2.59527 R30 2.04052 -0.00001 -0.00002 -0.00000 -0.00003 2.04050 R31 2.78248 -0.00001 -0.00002 -0.00001 -0.00002 2.78246 R32 2.70750 -0.00000 -0.00002 0.00000 -0.00002 2.70747 R33 2.65635 -0.00001 -0.00003 -0.00000 -0.00003 2.65632 R34 2.65557 -0.00001 -0.00001 -0.00001 -0.00002 2.65555 R35 2.62248 0.00004 0.00008 0.00001 0.00008 2.62256 R36 2.05034 -0.00001 -0.00004 -0.00000 -0.00004 2.05030 R37 2.65591 0.00004 0.00009 0.00000 0.00009 2.65600 R38 2.04947 0.00001 0.00004 0.00000 0.00004 2.04951 R39 2.65387 0.00003 0.00007 0.00000 0.00007 2.65394 R40 2.62453 0.00004 0.00008 -0.00000 0.00008 2.62461 R41 2.04951 0.00001 0.00002 0.00000 0.00002 2.04954 R42 2.04754 -0.00001 -0.00002 -0.00000 -0.00002 2.04752 R43 2.64183 -0.00001 -0.00002 -0.00000 -0.00002 2.64181 R44 2.64246 -0.00003 -0.00006 -0.00001 -0.00006 2.64239 R45 2.62590 0.00001 0.00003 -0.00000 0.00003 2.62593 R46 2.04366 -0.00001 -0.00002 0.00000 -0.00002 2.04364 R47 2.62607 0.00001 0.00001 0.00000 0.00002 2.62609 R48 2.63536 0.00001 0.00003 0.00000 0.00003 2.63539 R49 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 -0.00000 -0.00000 -0.00000 2.62202 R51 2.04840 0.00000 0.00001 0.00000 0.00001 2.04841 A1 1.55635 -0.00001 -0.00004 -0.00000 -0.00004 1.55632 A2 1.86788 0.00006 0.00016 0.00004 0.00020 1.86808 A3 1.91202 0.00001 0.00002 -0.00000 0.00002 1.91204 A4 2.10213 -0.00003 -0.00015 0.00000 -0.00015 2.10198 A5 2.26462 0.00002 0.00019 -0.00000 0.00018 2.26481 A6 1.78314 -0.00005 -0.00014 -0.00001 -0.00015 1.78299 A7 1.78648 0.00001 0.00003 0.00000 0.00003 1.78651 A8 1.96729 -0.00000 0.00003 -0.00000 0.00002 1.96731 A9 2.01412 0.00003 0.00009 0.00000 0.00009 2.01421 A10 2.12125 -0.00003 -0.00019 -0.00001 -0.00019 2.12105 A11 2.14779 0.00000 0.00010 0.00000 0.00011 2.14790 A12 1.92893 0.00001 0.00001 0.00001 0.00001 1.92894 A13 2.14233 -0.00001 -0.00002 -0.00001 -0.00002 2.14231 A14 2.21193 -0.00000 0.00001 0.00000 0.00001 2.21194 A15 1.95484 0.00003 0.00016 0.00002 0.00018 1.95502 A16 1.90929 -0.00004 -0.00021 -0.00004 -0.00025 1.90904 A17 1.85699 -0.00000 -0.00000 0.00002 0.00002 1.85700 A18 1.92386 0.00001 0.00011 -0.00001 0.00010 1.92396 A19 1.91585 -0.00001 -0.00003 0.00002 -0.00000 1.91584 A20 1.90128 -0.00000 -0.00005 -0.00001 -0.00006 1.90123 A21 1.91831 0.00000 0.00005 0.00002 0.00007 1.91838 A22 1.92503 0.00000 0.00001 0.00000 0.00001 1.92504 A23 1.86760 0.00002 0.00017 0.00001 0.00018 1.86778 A24 1.91650 -0.00001 -0.00010 -0.00002 -0.00012 1.91639 A25 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90704 A26 1.92876 -0.00002 -0.00013 -0.00001 -0.00014 1.92862 A27 1.93792 0.00001 0.00010 0.00001 0.00011 1.93803 A28 1.92624 -0.00000 0.00006 -0.00001 0.00005 1.92629 A29 1.88476 -0.00000 0.00001 -0.00000 0.00000 1.88477 A30 1.91510 0.00000 -0.00009 -0.00000 -0.00009 1.91502 A31 1.90620 -0.00000 0.00001 0.00001 0.00002 1.90622 A32 1.89272 -0.00000 -0.00010 -0.00000 -0.00010 1.89262 A33 1.91526 -0.00002 -0.00012 0.00000 -0.00012 1.91515 A34 1.93014 0.00001 0.00007 -0.00000 0.00006 1.93021 A35 1.92710 0.00001 0.00006 0.00001 0.00006 1.92716 A36 1.90214 -0.00000 -0.00002 -0.00001 -0.00003 1.90211 A37 1.89432 0.00001 0.00002 -0.00000 0.00002 1.89434 A38 1.89425 -0.00001 -0.00000 -0.00000 -0.00000 1.89424 A39 1.98099 0.00001 -0.00001 0.00000 -0.00001 1.98098 A40 2.13917 -0.00002 -0.00014 0.00001 -0.00014 2.13903 A41 2.16299 0.00001 0.00015 -0.00001 0.00014 2.16313 A42 1.93167 -0.00001 -0.00000 -0.00001 -0.00001 1.93166 A43 2.11001 0.00001 -0.00001 0.00001 -0.00000 2.11000 A44 2.24121 0.00001 0.00001 0.00000 0.00001 2.24122 A45 1.98839 0.00001 0.00002 0.00001 0.00003 1.98842 A46 2.08393 -0.00001 -0.00001 0.00000 -0.00000 2.08392 A47 2.21082 0.00000 -0.00001 -0.00001 -0.00003 2.21079 A48 2.11828 0.00000 0.00003 0.00000 0.00003 2.11831 A49 2.09344 -0.00001 -0.00000 -0.00000 -0.00001 2.09343 A50 2.07146 0.00000 -0.00002 0.00000 -0.00002 2.07144 A51 2.11035 0.00001 0.00003 -0.00000 0.00003 2.11038 A52 2.09637 0.00000 0.00004 0.00000 0.00005 2.09641 A53 2.07628 -0.00001 -0.00007 -0.00000 -0.00007 2.07621 A54 2.09354 -0.00000 0.00000 -0.00000 0.00000 2.09354 A55 2.10114 0.00001 0.00003 0.00000 0.00003 2.10118 A56 2.08847 -0.00000 -0.00004 -0.00000 -0.00004 2.08843 A57 2.09614 0.00000 0.00002 0.00000 0.00002 2.09616 A58 2.09970 0.00001 0.00003 0.00000 0.00003 2.09972 A59 2.08734 -0.00001 -0.00004 -0.00000 -0.00004 2.08730 A60 2.09486 -0.00001 -0.00002 -0.00000 -0.00002 2.09484 A61 2.08869 -0.00000 -0.00002 -0.00000 -0.00002 2.08867 A62 2.09964 0.00001 0.00003 0.00001 0.00004 2.09967 A63 2.10876 0.00001 0.00005 0.00000 0.00005 2.10881 A64 2.08064 -0.00000 0.00004 -0.00000 0.00004 2.08068 A65 2.09376 -0.00001 -0.00009 -0.00000 -0.00009 2.09368 A66 2.10453 0.00000 -0.00004 -0.00000 -0.00004 2.10449 A67 2.13483 -0.00001 0.00003 0.00001 0.00004 2.13487 A68 2.04328 0.00000 0.00002 -0.00000 0.00001 2.04329 A69 2.09293 0.00000 0.00001 0.00001 0.00001 2.09294 A70 2.09010 -0.00000 -0.00003 -0.00000 -0.00004 2.09006 A71 2.10009 0.00000 0.00003 -0.00000 0.00003 2.10012 A72 2.07176 0.00000 -0.00000 0.00000 -0.00000 2.07176 A73 2.07449 0.00000 0.00002 0.00000 0.00002 2.07451 A74 2.13694 -0.00001 -0.00002 -0.00000 -0.00002 2.13692 A75 2.06379 -0.00001 -0.00002 -0.00001 -0.00003 2.06377 A76 2.09439 0.00001 0.00003 0.00001 0.00004 2.09443 A77 2.12500 0.00000 -0.00001 -0.00000 -0.00002 2.12498 A78 2.07920 -0.00000 0.00002 0.00000 0.00002 2.07922 A79 2.12566 -0.00000 -0.00002 -0.00001 -0.00002 2.12564 A80 2.07833 0.00000 0.00000 0.00000 0.00001 2.07833 A81 2.08230 -0.00001 -0.00001 0.00000 -0.00000 2.08230 A82 2.05061 0.00001 0.00001 -0.00000 0.00001 2.05061 A83 2.15024 0.00001 -0.00001 0.00000 -0.00000 2.15023 A84 3.13952 0.00001 0.00010 0.00002 0.00012 3.13964 A85 3.14445 0.00001 0.00005 0.00001 0.00006 3.14451 D1 -0.00050 0.00000 0.00011 0.00001 0.00012 -0.00038 D2 3.13295 -0.00001 -0.00060 -0.00002 -0.00062 3.13233 D3 0.00745 -0.00000 -0.00003 0.00001 -0.00002 0.00743 D4 -3.11013 0.00000 -0.00006 0.00002 -0.00003 -3.11016 D5 1.16585 -0.00000 -0.00039 0.00001 -0.00038 1.16547 D6 -0.94972 -0.00000 -0.00031 0.00002 -0.00028 -0.95001 D7 -3.04845 0.00001 -0.00026 0.00003 -0.00024 -3.04869 D8 0.01097 -0.00000 -0.00008 0.00002 -0.00006 0.01091 D9 3.06127 0.00001 0.00052 -0.00003 0.00049 3.06176 D10 -0.01335 0.00000 0.00010 -0.00004 0.00006 -0.01329 D11 3.12863 0.00000 0.00003 0.00002 0.00006 3.12868 D12 -3.05253 -0.00000 -0.00055 0.00001 -0.00054 -3.05307 D13 0.08945 -0.00000 -0.00061 0.00008 -0.00054 0.08891 D14 -1.58418 -0.00000 -0.00064 0.00020 -0.00045 -1.58463 D15 2.56057 -0.00002 -0.00075 0.00023 -0.00052 2.56005 D16 0.50929 0.00000 -0.00059 0.00025 -0.00034 0.50895 D17 1.44543 0.00000 0.00007 0.00014 0.00021 1.44565 D18 -0.69300 -0.00001 -0.00003 0.00017 0.00013 -0.69286 D19 -2.74428 0.00001 0.00013 0.00019 0.00032 -2.74396 D20 -0.00553 -0.00000 0.00003 0.00001 0.00005 -0.00548 D21 3.12874 -0.00000 0.00000 -0.00003 -0.00003 3.12871 D22 -0.00211 0.00000 0.00003 -0.00004 -0.00001 -0.00212 D23 -3.13624 0.00000 0.00006 0.00000 0.00006 -3.13618 D24 0.00916 -0.00000 -0.00007 0.00005 -0.00003 0.00913 D25 -3.13284 -0.00000 -0.00000 -0.00002 -0.00003 -3.13287 D26 -0.00663 -0.00000 -0.00016 -0.00003 -0.00019 -0.00682 D27 -3.13995 0.00001 0.00056 0.00001 0.00057 -3.13939 D28 0.01271 0.00000 0.00013 0.00004 0.00018 0.01288 D29 -3.13901 0.00000 0.00005 -0.00001 0.00004 -3.13897 D30 0.90587 0.00002 0.00124 0.00013 0.00137 0.90724 D31 3.02655 0.00002 0.00122 0.00014 0.00135 3.02790 D32 -1.13855 -0.00000 0.00100 0.00011 0.00111 -1.13744 D33 3.03600 0.00001 0.00116 0.00008 0.00125 3.03724 D34 -1.12651 0.00001 0.00115 0.00009 0.00123 -1.12528 D35 0.99158 -0.00002 0.00093 0.00006 0.00099 0.99257 D36 -1.15285 0.00001 0.00116 0.00008 0.00123 -1.15162 D37 0.96782 0.00001 0.00114 0.00008 0.00122 0.96904 D38 3.08591 -0.00002 0.00093 0.00005 0.00098 3.08689 D39 -1.01877 -0.00000 0.00003 0.00002 0.00005 -1.01871 D40 1.10887 0.00000 0.00003 0.00002 0.00005 1.10892 D41 -3.10814 -0.00000 -0.00005 0.00001 -0.00004 -3.10818 D42 -3.13541 -0.00000 0.00003 0.00001 0.00004 -3.13538 D43 -1.00777 0.00000 0.00003 0.00001 0.00003 -1.00774 D44 1.05840 -0.00001 -0.00006 0.00000 -0.00006 1.05835 D45 1.04276 0.00001 0.00017 0.00004 0.00020 1.04297 D46 -3.11278 0.00002 0.00017 0.00003 0.00020 -3.11258 D47 -1.04661 0.00001 0.00008 0.00003 0.00011 -1.04650 D48 -0.03502 -0.00000 0.00029 -0.00000 0.00029 -0.03473 D49 -3.14014 -0.00001 -0.00015 -0.00004 -0.00018 -3.14032 D50 2.04118 0.00001 0.00044 0.00003 0.00047 2.04165 D51 -1.06394 0.00000 0.00001 -0.00001 0.00000 -1.06394 D52 -2.13136 -0.00001 0.00025 -0.00001 0.00024 -2.13112 D53 1.04670 -0.00001 -0.00019 -0.00004 -0.00023 1.04647 D54 0.99593 0.00000 0.00070 0.00003 0.00072 0.99665 D55 3.09492 -0.00000 0.00063 0.00002 0.00065 3.09557 D56 -1.09146 0.00000 0.00071 0.00002 0.00073 -1.09072 D57 -1.13820 0.00000 0.00061 0.00004 0.00065 -1.13755 D58 0.96079 -0.00000 0.00055 0.00003 0.00057 0.96137 D59 3.05761 0.00000 0.00063 0.00003 0.00066 3.05826 D60 3.07246 0.00001 0.00078 0.00003 0.00081 3.07327 D61 -1.11173 0.00000 0.00071 0.00003 0.00074 -1.11100 D62 0.98508 0.00001 0.00079 0.00003 0.00082 0.98590 D63 2.35439 0.00000 0.00147 -0.00003 0.00144 2.35583 D64 -0.79620 -0.00001 0.00069 -0.00007 0.00062 -0.79558 D65 -1.78774 0.00001 0.00158 -0.00003 0.00155 -1.78619 D66 1.34486 0.00000 0.00080 -0.00007 0.00073 1.34559 D67 0.29309 0.00001 0.00149 -0.00003 0.00146 0.29456 D68 -2.85750 -0.00000 0.00071 -0.00007 0.00064 -2.85685 D69 -0.01281 -0.00000 -0.00005 -0.00003 -0.00008 -0.01288 D70 3.13979 0.00000 0.00004 0.00002 0.00007 3.13985 D71 3.10248 -0.00000 -0.00002 -0.00005 -0.00007 3.10242 D72 -0.02811 0.00000 0.00007 0.00001 0.00008 -0.02803 D73 2.88280 0.00000 0.00067 -0.00004 0.00064 2.88344 D74 -0.25947 0.00001 0.00080 -0.00004 0.00076 -0.25872 D75 -0.27033 -0.00000 0.00058 -0.00009 0.00049 -0.26984 D76 2.87058 0.00000 0.00070 -0.00010 0.00060 2.87118 D77 3.12903 0.00000 0.00008 -0.00002 0.00006 3.12909 D78 -0.03357 0.00000 0.00011 -0.00002 0.00009 -0.03348 D79 -0.01188 -0.00000 -0.00004 -0.00002 -0.00006 -0.01194 D80 3.10870 -0.00000 -0.00001 -0.00001 -0.00003 3.10867 D81 -3.13206 -0.00000 -0.00021 0.00001 -0.00020 -3.13226 D82 0.00292 0.00000 -0.00001 0.00002 0.00000 0.00292 D83 0.00886 -0.00000 -0.00009 0.00001 -0.00008 0.00878 D84 -3.13934 0.00000 0.00010 0.00002 0.00012 -3.13922 D85 0.00625 0.00000 0.00014 0.00002 0.00016 0.00641 D86 3.13811 -0.00000 -0.00001 0.00000 -0.00001 3.13810 D87 -3.11457 0.00000 0.00011 0.00001 0.00012 -3.11444 D88 0.01729 -0.00000 -0.00004 0.00000 -0.00004 0.01725 D89 3.14143 -0.00001 -0.00020 -0.00000 -0.00021 3.14122 D90 0.00256 -0.00000 -0.00011 -0.00000 -0.00012 0.00244 D91 0.00950 -0.00000 -0.00005 0.00001 -0.00004 0.00946 D92 -3.12937 0.00000 0.00004 0.00001 0.00005 -3.12932 D93 3.13878 0.00000 0.00008 -0.00001 0.00007 3.13886 D94 -0.00093 0.00000 0.00011 -0.00000 0.00011 -0.00082 D95 -0.00553 -0.00000 -0.00001 -0.00001 -0.00002 -0.00555 D96 3.13794 -0.00000 0.00002 -0.00000 0.00002 3.13796 D97 -0.00026 0.00000 0.00011 0.00000 0.00012 -0.00014 D98 -3.13519 -0.00000 -0.00008 -0.00000 -0.00008 -3.13527 D99 3.13944 0.00000 0.00008 0.00000 0.00008 3.13952 D100 0.00451 -0.00000 -0.00011 -0.00001 -0.00012 0.00439 D101 -3.10834 -0.00000 -0.00018 -0.00004 -0.00022 -3.10855 D102 0.02089 -0.00000 -0.00019 -0.00003 -0.00022 0.02067 D103 -0.00136 0.00001 0.00024 -0.00000 0.00023 -0.00112 D104 3.12787 0.00001 0.00022 0.00001 0.00023 3.12810 D105 -0.02589 -0.00000 0.00014 0.00003 0.00018 -0.02571 D106 3.10579 0.00000 0.00021 0.00005 0.00026 3.10606 D107 -3.13222 -0.00001 -0.00028 -0.00000 -0.00028 -3.13250 D108 -0.00054 -0.00000 -0.00021 0.00001 -0.00019 -0.00073 D109 -3.14105 -0.00000 -0.00009 0.00000 -0.00009 -3.14114 D110 0.00239 -0.00000 -0.00010 -0.00001 -0.00011 0.00228 D111 0.01297 -0.00000 -0.00008 -0.00001 -0.00009 0.01289 D112 -3.12677 -0.00000 -0.00009 -0.00002 -0.00010 -3.12687 D113 -3.14117 -0.00000 -0.00009 -0.00000 -0.00009 -3.14126 D114 -0.00168 0.00000 0.00006 0.00001 0.00007 -0.00162 D115 -0.00143 -0.00000 -0.00008 0.00001 -0.00007 -0.00151 D116 3.13805 0.00000 0.00007 0.00002 0.00009 3.13814 D117 -0.00047 0.00000 0.00011 0.00000 0.00012 -0.00036 D118 3.14111 0.00000 0.00011 0.00000 0.00011 3.14122 D119 -3.13992 -0.00000 -0.00004 -0.00001 -0.00005 -3.13997 D120 0.00166 -0.00000 -0.00004 -0.00001 -0.00006 0.00160 D121 3.13332 0.00001 0.00010 0.00000 0.00010 3.13342 D122 0.00147 -0.00000 0.00003 -0.00001 0.00002 0.00149 D123 -0.00826 0.00001 0.00011 0.00000 0.00011 -0.00815 D124 -3.14011 -0.00000 0.00004 -0.00001 0.00003 -3.14009 Item Value Threshold Converged? Maximum Force 0.000077 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.005718 0.000006 NO RMS Displacement 0.001382 0.000004 NO Predicted change in Energy=-1.727222D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012765 7.924497 6.660183 2 9 0 -2.047349 10.794511 2.836697 3 9 0 2.376655 9.523849 -0.064558 4 8 0 1.081110 8.395080 4.428929 5 7 0 1.118184 11.149108 5.103242 6 7 0 2.119190 10.854395 5.976820 7 7 0 2.779555 12.463411 4.512525 8 7 0 -0.512553 7.355192 6.483331 9 7 0 3.788871 4.319667 12.032071 10 6 0 3.084641 11.670742 5.580644 11 6 0 1.538514 12.101308 4.236788 12 6 0 -0.117610 10.395770 5.122934 13 6 0 -0.068452 9.165863 4.163080 14 6 0 -1.364811 8.293849 4.347409 15 6 0 -1.341780 7.065267 3.418143 16 6 0 -1.496030 7.845212 5.780810 17 6 0 -2.218931 7.248027 8.040379 18 6 0 -0.892203 7.016408 7.771568 19 6 0 2.999804 4.781102 11.312348 20 6 0 0.106396 6.451556 8.694470 21 6 0 -0.134312 6.378159 10.077427 22 6 0 0.807535 5.830421 10.937017 23 6 0 2.024993 5.346795 10.427781 24 6 0 2.279988 5.424980 9.048932 25 6 0 1.329557 5.971506 8.196297 26 6 0 0.045898 9.656493 2.720300 27 6 0 1.172614 9.349312 1.951850 28 6 0 1.280267 9.835483 0.654550 29 6 0 0.300929 10.631910 0.073361 30 6 0 -0.828016 10.946803 0.829144 31 6 0 -0.932488 10.457483 2.123302 32 1 0 4.041251 11.700964 6.083460 33 1 0 0.914176 12.485919 3.442852 34 1 0 0.968486 8.011597 5.318445 35 1 0 -2.228133 8.916105 4.099618 36 1 0 -2.765588 7.041050 8.948267 37 1 0 -1.057840 6.769812 10.490788 38 1 0 0.614265 5.781019 12.003069 39 1 0 3.220436 5.055263 8.655038 40 1 0 1.524990 6.025928 7.131955 41 1 0 1.961937 8.743236 2.375139 42 1 0 0.426989 10.992331 -0.940786 43 1 0 -1.626518 11.563673 0.433081 44 1 0 -0.946229 11.052319 4.852932 45 1 0 -0.255089 10.056752 6.149973 46 1 0 -0.444844 6.473739 3.611446 47 1 0 -2.222951 6.440097 3.585339 48 1 0 -1.332100 7.379045 2.371566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877300 0.000000 3 F 8.765040 5.440927 0.000000 4 O 4.686123 4.252027 4.810820 0.000000 5 N 5.466893 3.909421 5.561599 2.835621 0.000000 6 N 5.948802 5.217663 6.191518 3.085743 1.360884 7 N 7.665843 5.375187 5.454635 4.409424 2.199203 8 N 2.570300 5.242371 7.478332 2.800302 4.354050 9 N 9.386918 12.670438 13.244105 9.041501 10.088732 10 C 7.237273 5.885096 6.081011 4.008808 2.089729 11 C 6.635716 4.065266 5.084029 3.739286 1.354291 12 C 4.105149 3.018239 5.821656 2.433379 1.447444 13 C 4.055304 2.885797 4.896900 1.409352 2.495050 14 C 2.863755 3.000237 5.914130 2.449372 3.858634 15 C 3.747170 3.839684 5.656907 2.942870 5.056555 16 C 1.755012 4.203584 7.209982 2.961686 4.267194 17 C 1.729949 6.299627 9.591079 5.024795 5.914520 18 C 2.560583 6.321502 8.853111 4.119215 5.314211 19 C 8.226454 11.552987 12.341635 8.007726 9.090929 20 C 4.004628 7.603512 9.555817 4.787712 5.998969 21 C 4.728023 8.694369 10.911470 6.119701 7.005228 22 C 6.105010 9.920068 11.710602 7.000537 7.900497 23 C 6.798407 10.192455 11.298700 6.794790 7.927159 24 C 6.321941 9.281680 9.993287 5.621675 7.048681 25 C 5.002957 7.961796 9.053026 4.486479 6.034835 26 C 5.279953 2.385439 3.633932 2.362677 3.009337 27 C 6.458784 3.638642 2.355012 2.656097 3.629532 28 C 7.625590 4.093229 1.347702 4.044795 4.641417 29 C 7.854736 3.629996 2.357003 4.958131 5.122022 30 C 6.921595 2.353770 3.618484 4.807755 4.700696 31 C 5.597040 1.365810 4.075394 3.691070 3.682885 32 H 8.022061 6.959467 6.731184 4.735903 3.132043 33 H 6.824855 3.463945 4.818156 4.211315 2.141396 34 H 4.202166 4.795722 5.765985 0.975183 3.148444 35 H 2.855771 2.270696 6.238092 3.366155 4.146252 36 H 2.465137 7.208025 10.669488 6.087272 6.836961 37 H 4.452927 8.704163 11.436600 6.630440 7.275917 38 H 6.804137 10.781544 12.757054 8.026136 8.756593 39 H 7.145960 9.723252 9.834206 5.795783 7.360005 40 H 4.941492 7.345083 8.046776 3.621638 5.525228 41 H 6.616614 4.527156 2.594894 2.261664 3.733991 42 H 8.889221 4.520051 2.593340 6.000619 6.085443 43 H 7.344527 2.558530 4.520390 5.773910 5.432832 44 H 4.161730 2.311739 6.128580 3.369095 2.081784 45 H 3.523010 3.838527 6.769820 2.740177 2.043225 46 H 4.241899 4.673043 5.547706 2.586187 5.150495 47 H 3.504557 4.421790 6.632319 3.930703 5.970093 48 H 4.638360 3.520417 4.928464 3.329962 5.261114 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407613 6.388737 0.000000 9 N 9.064027 11.130268 7.648868 0.000000 10 C 1.324943 1.364654 5.690222 9.805874 0.000000 11 C 2.218036 1.321867 5.637326 11.242085 2.093286 12 C 2.437771 3.611274 3.354367 9.995790 3.476990 13 C 3.305536 4.371165 2.976461 10.014269 4.269180 14 C 4.620567 5.881181 2.483865 10.070184 5.720306 15 C 5.734338 6.879174 3.188581 10.395271 6.743887 16 C 4.707804 6.420042 1.304179 8.912795 5.971373 17 C 6.006951 8.039331 2.312490 7.784767 7.330660 18 C 5.198053 7.333009 1.385086 6.880171 6.502174 19 C 8.131927 10.261773 6.502461 1.163422 8.962520 20 C 5.551752 7.795950 2.467548 5.407879 6.767995 21 C 6.475333 8.745802 3.743686 4.842457 7.654681 22 C 7.180829 9.442432 4.889057 3.517085 8.245319 23 C 7.081920 9.284710 5.102106 2.596153 8.038028 24 C 6.240375 8.388568 4.255151 3.521018 7.189299 25 C 5.421458 7.603782 2.870925 4.846645 6.511778 26 C 4.042082 4.308565 4.446151 11.366646 4.633867 27 C 4.400189 4.340152 5.229782 11.565163 4.713069 28 C 5.483478 4.902840 6.583368 12.890513 5.557908 29 C 6.181132 5.404087 7.244746 13.964989 6.257666 30 C 5.932379 5.374194 6.705894 13.810871 6.197558 31 C 4.931518 4.848855 5.367532 12.575680 5.437144 32 H 2.102944 2.154307 6.307358 9.483313 1.081129 33 H 3.245754 2.150429 6.132245 12.195337 3.153663 34 H 3.136731 4.873205 1.995320 8.164416 4.235116 35 H 5.116646 6.150676 3.325921 10.966103 6.164984 36 H 6.872565 8.934563 3.354215 7.738004 8.185359 37 H 6.866822 9.103972 4.086529 5.645297 8.080148 38 H 8.019952 10.268939 5.849381 3.494927 9.057546 39 H 6.481939 8.499144 4.892974 3.502652 7.296225 40 H 5.000151 7.062333 2.517784 5.661062 6.058301 41 H 4.177777 4.367679 4.992695 10.777847 4.483973 42 H 7.122910 6.118598 8.320399 14.970696 7.074772 43 H 6.728034 6.071645 7.453707 14.708455 6.978817 44 H 3.270946 3.998566 4.063868 10.921988 4.142455 45 H 2.510660 4.205034 2.734199 9.157884 3.752719 46 H 5.599948 6.861841 3.004873 9.668056 6.583604 47 H 6.637726 7.884482 3.487294 10.582321 7.714365 48 H 6.081720 6.880421 4.192712 11.353832 6.944382 11 12 13 14 15 11 C 0.000000 12 C 2.537096 0.000000 13 C 3.347329 1.560899 0.000000 14 C 4.789392 2.564181 1.573192 0.000000 15 C 5.859008 3.936643 2.566866 1.540610 0.000000 16 C 5.450395 2.972909 2.529654 1.507691 2.492850 17 C 7.220805 4.778632 4.830745 3.932085 4.708275 18 C 6.652764 4.362952 4.280176 3.685116 4.376850 19 C 10.285151 8.919171 8.930417 8.938660 9.294365 20 C 7.337682 5.325681 5.285029 4.945244 5.505768 21 C 8.346606 6.378752 6.538740 6.165801 6.802658 22 C 9.206053 7.449958 7.601233 7.362778 7.916935 23 C 9.175429 7.630485 7.629827 7.559552 7.963876 24 C 8.263163 6.772791 6.586419 6.604490 6.893005 25 C 7.300400 5.577990 5.331527 5.240882 5.582392 26 C 3.241104 2.519109 1.528204 2.548408 3.021108 27 C 3.595595 3.579877 2.542329 3.645714 3.699873 28 C 4.246537 4.715340 3.818013 4.796903 4.710274 29 C 4.585289 5.072388 4.360222 5.148660 5.158197 30 C 4.306435 4.386906 3.855362 4.438975 4.693953 31 C 3.643464 3.108958 2.564280 3.132868 3.653938 32 H 3.135947 4.463437 5.196562 6.621769 7.587531 33 H 1.080768 2.873321 3.536532 4.856486 5.871406 34 H 4.268565 2.627187 1.934538 2.543001 3.137517 35 H 4.934771 2.773246 2.175001 1.092670 2.162321 36 H 8.144294 5.735774 5.889599 4.969866 5.710523 37 H 8.618493 6.545645 6.838116 6.337036 7.084506 38 H 10.055616 8.316720 8.566720 8.296999 8.898110 39 H 8.485078 7.220757 6.920369 7.075918 7.230422 40 H 6.729964 5.082305 4.605700 4.609568 4.805309 41 H 3.862857 3.821748 2.738216 3.893462 3.849413 42 H 5.410415 6.117285 5.443427 6.201400 6.127858 43 H 4.977416 5.063153 4.699995 5.107073 5.406231 44 H 2.766579 1.091131 2.192055 2.835475 4.255780 45 H 3.325282 1.090250 2.185466 2.754732 4.194374 46 H 5.999524 4.215923 2.773716 2.168128 1.091680 47 H 6.828054 4.737512 3.522138 2.180265 1.093277 48 H 5.832602 4.259770 2.828259 2.177588 1.092645 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239339 1.373359 0.000000 19 C 7.758815 6.635262 5.716768 0.000000 20 C 3.605477 2.543491 1.472415 4.244468 0.000000 21 C 4.739983 3.041689 2.509730 3.728043 1.405666 22 C 5.996021 4.422625 3.783615 2.459266 2.430313 23 C 6.343030 5.227357 4.284052 1.432733 2.811739 24 C 5.549455 4.957918 3.771882 2.460847 2.429815 25 C 4.162847 3.774332 2.491672 3.730491 1.405257 26 C 3.876210 6.263657 5.776278 10.311076 6.779822 27 C 4.903561 7.279297 6.601138 10.574785 7.415978 28 C 6.160158 8.572618 7.957309 11.920245 8.801662 29 C 6.600736 9.015194 8.588237 12.954949 9.583148 30 C 5.880910 8.222986 7.978056 12.750123 9.107344 31 C 4.529779 6.853272 6.614040 11.494467 7.765756 32 H 6.754251 7.927677 7.009547 8.735581 7.060930 33 H 5.728115 7.641277 7.205299 11.209059 8.040244 34 H 2.513026 4.260468 3.235796 7.105577 3.817652 35 H 2.123486 4.279272 4.344742 9.821052 5.712854 36 H 3.505886 1.079784 2.212419 6.628423 2.942823 37 H 4.851019 2.753421 2.735398 4.592865 2.164138 38 H 6.886998 5.087438 4.658458 2.677261 3.413851 39 H 6.187896 5.896841 4.641164 2.680510 3.412980 40 H 3.776500 4.041745 2.689419 4.604384 2.152909 41 H 4.935846 7.197933 6.344249 9.831041 6.973433 42 H 7.666956 10.083751 9.667127 13.976339 10.656434 43 H 6.514767 8.766227 8.664308 13.629548 9.868499 44 H 3.383604 5.123692 4.980957 9.829720 6.085430 45 H 2.562640 3.913980 3.504166 8.067027 4.427479 46 H 2.773458 4.833461 4.219150 8.604331 5.112875 47 H 2.706078 4.527710 4.430298 9.472915 5.615088 48 H 3.444870 5.739257 5.430012 10.268996 6.550467 21 22 23 24 25 21 C 0.000000 22 C 1.387800 0.000000 23 C 2.418482 1.405496 0.000000 24 C 2.791988 2.428449 1.404407 0.000000 25 C 2.418043 2.793557 2.419383 1.388883 0.000000 26 C 8.056504 9.095788 9.049617 7.934005 6.724095 27 C 8.749903 9.656557 9.412125 8.185061 7.101220 28 C 10.136308 11.045050 10.780491 9.535074 8.474120 29 C 10.879575 11.888228 11.752397 10.563601 9.421227 30 C 10.338494 11.446461 11.473167 10.378590 9.147876 31 C 8.974746 10.105392 10.189710 9.143874 7.881757 32 H 7.856166 8.275096 7.957002 7.161288 6.681621 33 H 9.078636 10.023449 10.049389 9.118686 8.074983 34 H 5.150940 6.029243 5.858556 4.725162 3.546036 35 H 6.823449 8.092389 8.418711 7.550286 6.173379 36 H 2.939054 4.264734 5.292365 5.299023 4.298790 37 H 1.084972 2.135697 3.395999 3.876676 3.406120 38 H 2.150591 1.084556 2.158758 3.410033 3.878072 39 H 3.876542 3.410335 2.157937 1.084567 2.150667 40 H 3.398993 3.877042 3.402013 2.146150 1.083503 41 H 8.325448 9.117175 8.739841 7.459992 6.478292 42 H 11.958539 12.956556 12.793358 11.585485 10.464684 43 H 11.051228 12.211775 12.323844 11.277288 10.013902 44 H 7.057076 8.207314 8.512350 7.725402 6.493994 45 H 5.382520 6.473548 6.758854 6.023611 4.836091 46 H 6.474138 7.459644 7.337064 6.171779 4.941821 47 H 6.820078 7.975132 8.127691 7.152466 5.839592 48 H 7.862363 8.963438 8.961177 7.839181 6.556910 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413095 1.389583 0.000000 29 C 2.832448 2.435901 1.389668 0.000000 30 C 2.450530 2.795526 2.389638 1.394590 0.000000 31 C 1.398295 2.385140 2.727710 2.398750 1.387513 32 H 5.608347 5.552436 6.369939 7.159202 7.203219 33 H 3.046577 3.482553 3.864383 3.894469 3.497939 34 H 3.210485 3.628376 5.017538 5.901066 5.656561 35 H 2.760781 4.045449 5.002261 5.054788 4.096347 36 H 7.316595 8.353882 9.641760 10.052947 9.215706 37 H 8.362515 9.194684 10.564879 11.193071 10.528411 38 H 10.075324 10.680425 12.069430 12.882052 12.394438 39 H 8.152922 8.219803 9.519590 10.642730 10.599285 40 H 5.901815 6.164620 7.518603 8.516874 8.335291 41 H 2.150437 1.081449 2.148978 3.409431 3.876809 42 H 3.915769 3.409225 2.147435 1.083647 2.170200 43 H 3.415506 3.878814 3.388965 2.170860 1.083974 44 H 2.735099 3.975677 4.905546 4.957464 4.026906 45 H 3.466044 4.490328 5.710163 6.129044 5.425095 46 H 3.341391 3.693149 4.797976 5.510409 5.281697 47 H 4.030035 4.760429 5.691284 6.022894 5.463777 48 H 2.684635 3.214297 3.975763 4.304609 3.919447 31 32 33 34 35 31 C 0.000000 32 H 6.478207 0.000000 33 H 3.043999 4.167441 0.000000 34 H 4.450281 4.861951 4.851840 0.000000 35 H 2.821412 7.141166 4.800939 3.538651 0.000000 36 H 7.849357 8.732409 8.573030 5.297251 5.226288 37 H 9.144914 8.351140 9.286341 5.692201 6.842749 38 H 11.039545 9.046091 10.877635 7.055859 8.965073 39 H 9.438980 7.173012 9.364848 4.994401 8.083617 40 H 7.124920 6.295789 7.464185 2.746160 5.624423 41 H 3.373390 5.179126 4.030569 3.191440 4.534357 42 H 3.394537 7.931273 4.656655 6.953846 6.063502 43 H 2.135927 8.004327 4.045292 6.574046 4.562351 44 H 2.793724 5.177828 2.739460 3.623372 2.602723 45 H 4.102869 4.600695 3.820541 2.524130 3.065605 46 H 4.280489 7.318455 6.166171 2.697472 3.063264 47 H 4.465674 8.553220 6.812770 3.957088 2.528859 48 H 3.114178 7.831350 5.680983 3.791690 2.480240 36 37 38 39 40 36 H 0.000000 37 H 2.317185 0.000000 38 H 4.726828 2.461837 0.000000 39 H 6.313622 4.961180 4.304435 0.000000 40 H 4.768492 4.301876 4.961567 2.477198 0.000000 41 H 8.273628 8.881284 10.163070 7.390677 5.495633 42 H 11.117488 12.276615 13.954793 11.624628 9.541484 43 H 9.708758 11.156253 13.127255 11.552184 9.245190 44 H 6.014325 7.080801 9.019213 8.232970 6.046940 45 H 4.819492 5.503731 7.300438 6.585554 4.514478 46 H 5.847165 6.912942 8.486513 6.394074 4.058912 47 H 5.423707 7.010808 8.907433 7.566379 5.176590 48 H 6.739593 8.146665 9.955294 8.099850 5.714472 41 42 43 44 45 41 H 0.000000 42 H 4.290671 0.000000 43 H 4.960188 2.535909 0.000000 44 H 4.464163 5.954536 4.501040 0.000000 45 H 4.570547 7.184665 6.069142 1.775146 0.000000 46 H 3.531525 6.473067 6.116027 4.770332 4.395237 47 H 4.927710 6.944842 6.045122 4.950698 4.850776 48 H 3.565348 5.207870 4.621203 4.449608 4.754622 46 47 48 46 H 0.000000 47 H 1.778617 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319830 0.0727013 0.0650475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2272485302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1686094889 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000447 -0.000423 0.000499 Rot= 1.000000 0.000018 -0.000004 0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001801 -0.000000645 0.000000307 2 9 -0.000000600 -0.000000470 -0.000000198 3 9 -0.000000273 0.000000771 0.000000845 4 8 0.000001387 -0.000000212 -0.000001038 5 7 0.000004419 -0.000002459 -0.000003706 6 7 -0.000000745 0.000000688 0.000000560 7 7 0.000006852 -0.000001932 -0.000001746 8 7 -0.000001569 0.000004963 -0.000002921 9 7 -0.000001199 0.000000958 0.000000037 10 6 -0.000003616 0.000002539 0.000003118 11 6 -0.000008292 0.000002056 0.000004440 12 6 -0.000001514 0.000003816 0.000001715 13 6 -0.000004371 -0.000001962 0.000002547 14 6 0.000001707 0.000000882 0.000001100 15 6 -0.000000488 -0.000002489 -0.000000692 16 6 0.000004595 -0.000002904 -0.000001752 17 6 0.000002007 0.000001136 -0.000002124 18 6 -0.000003095 -0.000004773 0.000003514 19 6 0.000000638 0.000000078 -0.000000190 20 6 -0.000000744 0.000001273 -0.000000478 21 6 0.000000091 -0.000001211 0.000001234 22 6 -0.000000005 0.000000650 -0.000000092 23 6 -0.000000449 -0.000000053 0.000000767 24 6 0.000000964 -0.000000579 0.000001800 25 6 0.000001095 0.000000138 -0.000000860 26 6 0.000001666 -0.000001331 -0.000000508 27 6 0.000001500 -0.000000702 0.000000629 28 6 0.000000352 0.000000529 -0.000001619 29 6 0.000000248 -0.000000372 0.000000946 30 6 0.000000861 0.000000679 -0.000001314 31 6 -0.000001002 0.000000984 0.000000342 32 1 -0.000000121 0.000000410 0.000000333 33 1 -0.000000659 -0.000000316 -0.000001419 34 1 -0.000002589 0.000002580 -0.000001161 35 1 0.000001154 -0.000000218 0.000000108 36 1 -0.000000337 -0.000000081 0.000000394 37 1 -0.000000587 -0.000000444 -0.000000621 38 1 -0.000000421 0.000000013 -0.000000981 39 1 -0.000000192 0.000000635 0.000000050 40 1 0.000000077 -0.000000272 0.000000222 41 1 0.000000095 0.000000533 -0.000000010 42 1 0.000000922 -0.000000180 0.000000533 43 1 0.000000450 -0.000000730 0.000000444 44 1 0.000000213 -0.000001208 0.000000694 45 1 0.000000909 -0.000001440 -0.000002118 46 1 0.000000664 0.000000683 -0.000000010 47 1 0.000001058 0.000000057 -0.000000603 48 1 0.000000749 -0.000000069 -0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008292 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006275 RMS 0.000000889 Search for a local minimum. Step number 82 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 DE= -1.71D-07 DEPred=-1.73D-07 R= 9.91D-01 Trust test= 9.91D-01 RLast= 5.64D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 ITU= 0 0 Eigenvalues --- 0.00007 0.00111 0.00183 0.00270 0.00290 Eigenvalues --- 0.00593 0.00724 0.00940 0.01265 0.01427 Eigenvalues --- 0.01553 0.01660 0.01783 0.01946 0.01975 Eigenvalues --- 0.02022 0.02082 0.02089 0.02103 0.02112 Eigenvalues --- 0.02123 0.02153 0.02159 0.02189 0.02193 Eigenvalues --- 0.02209 0.02236 0.02248 0.02295 0.02306 Eigenvalues --- 0.02468 0.03076 0.03384 0.03769 0.04409 Eigenvalues --- 0.04561 0.05026 0.05175 0.05262 0.05440 Eigenvalues --- 0.05534 0.05631 0.05993 0.06021 0.06887 Eigenvalues --- 0.07185 0.07624 0.08153 0.09202 0.10539 Eigenvalues --- 0.11618 0.12893 0.14058 0.14525 0.14959 Eigenvalues --- 0.15174 0.15367 0.15794 0.15873 0.15986 Eigenvalues --- 0.16014 0.16070 0.16100 0.16247 0.16420 Eigenvalues --- 0.17232 0.18614 0.18943 0.19503 0.20892 Eigenvalues --- 0.21562 0.21850 0.22126 0.22529 0.22944 Eigenvalues --- 0.23172 0.23231 0.23769 0.23803 0.24571 Eigenvalues --- 0.24861 0.25108 0.25165 0.25401 0.25541 Eigenvalues --- 0.26960 0.27775 0.28499 0.28541 0.29516 Eigenvalues --- 0.30642 0.31070 0.31689 0.32738 0.33806 Eigenvalues --- 0.33920 0.34328 0.34437 0.34693 0.34977 Eigenvalues --- 0.35123 0.35240 0.35401 0.35466 0.35622 Eigenvalues --- 0.35728 0.35883 0.36314 0.36484 0.36556 Eigenvalues --- 0.37042 0.37694 0.38588 0.38777 0.40685 Eigenvalues --- 0.41198 0.42767 0.43453 0.44623 0.44909 Eigenvalues --- 0.45216 0.45528 0.46028 0.46492 0.46939 Eigenvalues --- 0.47297 0.48004 0.48343 0.48727 0.49544 Eigenvalues --- 0.51375 0.52890 0.53440 0.54365 0.56318 Eigenvalues --- 0.58976 0.62100 1.23070 Eigenvalue 1 is 7.07D-05 Eigenvector: D7 D5 D6 D15 D14 1 -0.31005 -0.29089 -0.28145 0.25818 0.25801 D16 D18 D17 D19 D59 1 0.24742 0.22961 0.22944 0.21886 0.15799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-9.69174630D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96797 0.03203 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050019 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31649 0.00000 -0.00001 0.00002 0.00001 3.31650 R2 3.26913 -0.00000 -0.00000 -0.00000 -0.00001 3.26912 R3 2.58101 0.00000 0.00000 -0.00002 -0.00002 2.58099 R4 2.54679 -0.00000 -0.00000 0.00001 0.00000 2.54679 R5 2.66329 -0.00000 -0.00000 -0.00001 -0.00002 2.66327 R6 1.84283 -0.00000 0.00000 0.00008 0.00008 1.84291 R7 2.57170 -0.00000 -0.00001 0.00010 0.00009 2.57179 R8 2.55924 -0.00000 0.00000 -0.00005 -0.00005 2.55919 R9 2.73527 0.00000 -0.00000 0.00001 0.00000 2.73528 R10 2.50378 -0.00000 -0.00000 -0.00006 -0.00007 2.50371 R11 2.57882 0.00000 0.00001 0.00003 0.00004 2.57886 R12 2.49797 0.00001 0.00000 0.00002 0.00002 2.49798 R13 2.46454 -0.00000 0.00000 -0.00005 -0.00005 2.46449 R14 2.61743 0.00000 0.00000 -0.00000 -0.00000 2.61743 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00001 2.19854 R16 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 R17 2.04235 0.00000 0.00000 0.00001 0.00002 2.04237 R18 2.94967 0.00000 -0.00000 -0.00011 -0.00011 2.94957 R19 2.06194 -0.00000 -0.00000 0.00000 0.00000 2.06194 R20 2.06027 -0.00000 -0.00000 -0.00003 -0.00004 2.06024 R21 2.97290 -0.00000 -0.00000 -0.00001 -0.00001 2.97290 R22 2.88789 -0.00000 -0.00000 -0.00004 -0.00004 2.88785 R23 2.91133 0.00000 -0.00000 -0.00001 -0.00001 2.91132 R24 2.84912 -0.00000 -0.00000 -0.00003 -0.00003 2.84909 R25 2.06485 -0.00000 -0.00000 -0.00001 -0.00001 2.06484 R26 2.06298 -0.00000 -0.00000 0.00000 0.00000 2.06298 R27 2.06599 -0.00000 0.00000 0.00003 0.00003 2.06602 R28 2.06480 0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59527 -0.00000 -0.00000 -0.00003 -0.00003 2.59524 R30 2.04050 0.00000 0.00000 -0.00001 -0.00000 2.04049 R31 2.78246 0.00000 0.00000 -0.00002 -0.00002 2.78244 R32 2.70747 -0.00000 0.00000 -0.00001 -0.00000 2.70747 R33 2.65632 0.00000 0.00000 0.00000 0.00000 2.65633 R34 2.65555 0.00000 0.00000 -0.00001 -0.00000 2.65555 R35 2.62256 -0.00000 -0.00000 -0.00002 -0.00002 2.62254 R36 2.05030 -0.00000 0.00000 0.00000 0.00000 2.05030 R37 2.65600 -0.00000 -0.00000 -0.00001 -0.00001 2.65599 R38 2.04951 -0.00000 -0.00000 -0.00001 -0.00001 2.04950 R39 2.65394 -0.00000 -0.00000 -0.00001 -0.00001 2.65394 R40 2.62461 0.00000 -0.00000 -0.00001 -0.00001 2.62460 R41 2.04954 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R42 2.04752 -0.00000 0.00000 0.00000 0.00001 2.04753 R43 2.64181 0.00000 0.00000 0.00001 0.00001 2.64182 R44 2.64239 0.00000 0.00000 0.00001 0.00001 2.64241 R45 2.62593 0.00000 -0.00000 -0.00002 -0.00002 2.62591 R46 2.04364 -0.00000 0.00000 -0.00001 -0.00000 2.04364 R47 2.62609 -0.00000 -0.00000 -0.00000 -0.00000 2.62609 R48 2.63539 -0.00000 -0.00000 -0.00001 -0.00001 2.63539 R49 2.04780 -0.00000 0.00000 -0.00001 -0.00001 2.04779 R50 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R51 2.04841 -0.00000 -0.00000 -0.00001 -0.00001 2.04841 A1 1.55632 -0.00000 0.00000 -0.00002 -0.00002 1.55630 A2 1.86808 -0.00001 -0.00001 0.00006 0.00005 1.86814 A3 1.91204 0.00000 -0.00000 -0.00003 -0.00003 1.91201 A4 2.10198 -0.00000 0.00000 -0.00014 -0.00013 2.10185 A5 2.26481 -0.00000 -0.00001 0.00018 0.00017 2.26498 A6 1.78299 0.00000 0.00000 -0.00001 -0.00000 1.78299 A7 1.78651 -0.00000 -0.00000 -0.00003 -0.00003 1.78648 A8 1.96731 0.00000 -0.00000 0.00003 0.00003 1.96734 A9 2.01421 0.00000 -0.00000 0.00003 0.00003 2.01423 A10 2.12105 -0.00000 0.00001 0.00001 0.00002 2.12107 A11 2.14790 -0.00000 -0.00000 -0.00004 -0.00005 2.14785 A12 1.92894 -0.00000 -0.00000 0.00004 0.00004 1.92898 A13 2.14231 0.00000 0.00000 0.00007 0.00007 2.14238 A14 2.21194 0.00000 -0.00000 -0.00011 -0.00011 2.21183 A15 1.95502 -0.00000 -0.00001 -0.00011 -0.00011 1.95491 A16 1.90904 0.00000 0.00001 0.00008 0.00009 1.90913 A17 1.85700 0.00000 -0.00000 -0.00008 -0.00008 1.85692 A18 1.92396 0.00000 -0.00000 0.00003 0.00003 1.92399 A19 1.91584 -0.00000 0.00000 0.00009 0.00009 1.91593 A20 1.90123 0.00000 0.00000 -0.00002 -0.00001 1.90121 A21 1.91838 -0.00000 -0.00000 -0.00005 -0.00005 1.91833 A22 1.92504 -0.00000 -0.00000 0.00010 0.00010 1.92514 A23 1.86778 -0.00000 -0.00001 0.00001 0.00000 1.86778 A24 1.91639 0.00000 0.00000 0.00000 0.00000 1.91639 A25 1.90704 -0.00000 0.00000 0.00006 0.00006 1.90710 A26 1.92862 0.00000 0.00000 -0.00012 -0.00011 1.92851 A27 1.93803 -0.00000 -0.00000 0.00006 0.00006 1.93809 A28 1.92629 -0.00000 -0.00000 0.00007 0.00007 1.92635 A29 1.88477 -0.00000 -0.00000 -0.00002 -0.00002 1.88474 A30 1.91502 0.00000 0.00000 -0.00009 -0.00009 1.91493 A31 1.90622 0.00000 -0.00000 -0.00002 -0.00002 1.90620 A32 1.89262 0.00000 0.00000 0.00001 0.00001 1.89263 A33 1.91515 -0.00000 0.00000 0.00003 0.00003 1.91518 A34 1.93021 0.00000 -0.00000 0.00001 0.00001 1.93022 A35 1.92716 0.00000 -0.00000 0.00005 0.00005 1.92721 A36 1.90211 0.00000 0.00000 -0.00006 -0.00006 1.90205 A37 1.89434 0.00000 -0.00000 -0.00001 -0.00001 1.89433 A38 1.89424 -0.00000 0.00000 -0.00003 -0.00003 1.89421 A39 1.98098 -0.00000 0.00000 -0.00001 -0.00001 1.98098 A40 2.13903 -0.00000 0.00000 -0.00002 -0.00002 2.13902 A41 2.16313 0.00000 -0.00000 0.00003 0.00002 2.16316 A42 1.93166 0.00000 0.00000 0.00002 0.00002 1.93169 A43 2.11000 -0.00000 0.00000 -0.00003 -0.00003 2.10998 A44 2.24122 -0.00000 -0.00000 0.00001 0.00001 2.24123 A45 1.98842 -0.00000 -0.00000 -0.00003 -0.00003 1.98839 A46 2.08392 0.00000 0.00000 0.00003 0.00003 2.08395 A47 2.21079 0.00000 0.00000 -0.00000 -0.00000 2.21079 A48 2.11831 -0.00000 -0.00000 -0.00001 -0.00001 2.11830 A49 2.09343 0.00000 0.00000 -0.00000 -0.00000 2.09343 A50 2.07144 -0.00000 0.00000 0.00001 0.00001 2.07146 A51 2.11038 0.00000 -0.00000 -0.00001 -0.00001 2.11037 A52 2.09641 -0.00000 -0.00000 0.00000 -0.00000 2.09641 A53 2.07621 0.00000 0.00000 0.00001 0.00001 2.07622 A54 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D114 -0.00162 0.00000 -0.00000 0.00003 0.00003 -0.00158 D115 -0.00151 -0.00000 0.00000 0.00007 0.00007 -0.00144 D116 3.13814 -0.00000 -0.00000 0.00006 0.00006 3.13820 D117 -0.00036 -0.00000 -0.00000 -0.00002 -0.00002 -0.00037 D118 3.14122 0.00000 -0.00000 -0.00002 -0.00003 3.14119 D119 -3.13997 0.00000 0.00000 -0.00001 -0.00001 -3.13998 D120 0.00160 0.00000 0.00000 -0.00002 -0.00001 0.00159 D121 3.13342 0.00000 -0.00000 0.00007 0.00007 3.13349 D122 0.00149 0.00000 -0.00000 -0.00008 -0.00008 0.00141 D123 -0.00815 0.00000 -0.00000 0.00008 0.00008 -0.00807 D124 -3.14009 0.00000 -0.00000 -0.00007 -0.00007 -3.14016 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.002645 0.000006 NO RMS Displacement 0.000500 0.000004 NO Predicted change in Energy=-1.898552D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012609 7.924520 6.660164 2 9 0 -2.047360 10.794467 2.836792 3 9 0 2.376489 9.523696 -0.064648 4 8 0 1.081409 8.395618 4.429160 5 7 0 1.118109 11.149553 5.103046 6 7 0 2.118761 10.855610 5.977360 7 7 0 2.779663 12.463553 4.512122 8 7 0 -0.512418 7.355200 6.483370 9 7 0 3.788494 4.318804 12.032053 10 6 0 3.084311 11.671686 5.580986 11 6 0 1.538758 12.101149 4.236124 12 6 0 -0.117605 10.396084 5.122969 13 6 0 -0.068277 9.166171 4.163224 14 6 0 -1.364566 8.294050 4.347512 15 6 0 -1.341500 7.065472 3.418253 16 6 0 -1.495830 7.845292 5.780855 17 6 0 -2.218810 7.247992 8.040348 18 6 0 -0.892099 7.016329 7.771574 19 6 0 2.999523 4.780439 11.312358 20 6 0 0.106437 6.451399 8.694480 21 6 0 -0.134194 6.378277 10.077466 22 6 0 0.807560 5.830400 10.937050 23 6 0 2.024834 5.346344 10.427795 24 6 0 2.279761 5.424285 9.048925 25 6 0 1.329436 5.970970 8.196283 26 6 0 0.045981 9.656642 2.720404 27 6 0 1.172659 9.349440 1.951896 28 6 0 1.280128 9.835353 0.654497 29 6 0 0.300625 10.631515 0.073228 30 6 0 -0.828257 10.946473 0.829072 31 6 0 -0.932527 10.457462 2.123363 32 1 0 4.040713 11.702364 6.084179 33 1 0 0.914838 12.485138 3.441547 34 1 0 0.968537 8.011541 5.318435 35 1 0 -2.227916 8.916258 4.099711 36 1 0 -2.765496 7.041064 8.948226 37 1 0 -1.057574 6.770272 10.490837 38 1 0 0.614339 5.781214 12.003115 39 1 0 3.220073 5.054260 8.655002 40 1 0 1.524833 6.025225 7.131923 41 1 0 1.962073 8.743510 2.375218 42 1 0 0.426476 10.991720 -0.941018 43 1 0 -1.626852 11.563170 0.432934 44 1 0 -0.946393 11.052451 4.853040 45 1 0 -0.254836 10.057194 6.150064 46 1 0 -0.444367 6.474149 3.611268 47 1 0 -2.222449 6.440041 3.585738 48 1 0 -1.332252 7.379194 2.371657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877139 0.000000 3 F 8.764864 5.440924 0.000000 4 O 4.686181 4.251977 4.810832 0.000000 5 N 5.467018 3.909244 5.561653 2.835424 0.000000 6 N 5.948822 5.217612 6.192437 3.086193 1.360931 7 N 7.665985 5.375196 5.454551 4.408974 2.199216 8 N 2.570280 5.242342 7.478282 2.800452 4.354426 9 N 9.386873 12.670606 13.244427 9.041720 10.089660 10 C 7.237286 5.885079 6.081780 4.008858 2.089737 11 C 6.635898 4.065193 5.083473 3.738635 1.354265 12 C 4.105198 3.018157 5.821764 2.433284 1.447446 13 C 4.055306 2.885748 4.896897 1.409344 2.494910 14 C 2.863732 3.000095 5.913939 2.449444 3.858549 15 C 3.747073 3.839497 5.656581 2.943078 5.056472 16 C 1.755016 4.203490 7.209841 2.961773 4.267346 17 C 1.729946 6.299514 9.590962 5.024854 5.914807 18 C 2.560587 6.321474 8.853075 4.119332 5.314651 19 C 8.226414 11.553129 12.341917 8.007939 9.091803 20 C 4.004619 7.603526 9.555861 4.787851 5.999544 21 C 4.728012 8.694269 10.911447 6.119699 7.005583 22 C 6.104980 9.920016 11.710650 7.000569 7.900976 23 C 6.798373 10.192554 11.298907 6.794980 7.927947 24 C 6.321909 9.281888 9.993585 5.622019 7.049687 25 C 5.002937 7.961974 9.053241 4.486831 6.035768 26 C 5.279861 2.385428 3.633931 2.362655 3.009190 27 C 6.458689 3.638636 2.354999 2.656114 3.629480 28 C 7.625412 4.093224 1.347705 4.044800 4.641440 29 C 7.854494 3.629996 2.357007 4.958125 5.122080 30 C 6.921361 2.353775 3.618484 4.807736 4.700685 31 C 5.596883 1.365799 4.075401 3.691048 3.682744 32 H 8.022046 6.959486 6.732333 4.736153 3.132067 33 H 6.825216 3.463916 4.816634 4.210380 2.141421 34 H 4.202064 4.795713 5.765980 0.975225 3.148949 35 H 2.855733 2.270515 6.237901 3.366189 4.146102 36 H 2.465113 7.207870 10.669366 6.087318 6.837212 37 H 4.452921 8.703921 11.436451 6.630304 7.275988 38 H 6.804090 10.781412 12.757047 8.026086 8.756929 39 H 7.145915 9.723549 9.834622 5.796232 7.361199 40 H 4.941484 7.345365 8.047065 3.622198 5.526346 41 H 6.616569 4.527144 2.594875 2.261698 3.733948 42 H 8.888926 4.520024 2.593390 6.000625 6.085555 43 H 7.344283 2.558566 4.520374 5.773896 5.432847 44 H 4.161599 2.311697 6.128808 3.369038 2.081850 45 H 3.523324 3.838553 6.769869 2.740053 2.043152 46 H 4.242077 4.672746 5.547010 2.586306 5.150353 47 H 3.504301 4.421832 6.632080 3.930791 5.970012 48 H 4.638133 3.520201 4.928411 3.330494 5.261212 6 7 8 9 10 6 N 0.000000 7 N 2.273586 0.000000 8 N 4.408177 6.388967 0.000000 9 N 9.065161 11.131219 7.648884 0.000000 10 C 1.324907 1.364674 5.690590 9.806988 0.000000 11 C 2.218034 1.321876 5.637506 11.242896 2.093280 12 C 2.437720 3.611332 3.354631 9.996319 3.476953 13 C 3.305818 4.370952 2.976569 10.014496 4.269246 14 C 4.620775 5.881028 2.483846 10.070193 5.720348 15 C 5.734770 6.878940 3.188458 10.395123 6.744065 16 C 4.708068 6.420114 1.304154 8.912782 5.971510 17 C 6.007108 8.039601 2.312454 7.784700 7.330799 18 C 5.198515 7.333356 1.385085 6.880137 6.502527 19 C 8.132998 10.262641 6.502480 1.163419 8.963543 20 C 5.552411 7.796426 2.467558 5.407856 6.768529 21 C 6.475584 8.746097 3.743656 4.842450 7.654886 22 C 7.181261 9.442860 4.889030 3.517090 8.245704 23 C 7.082882 9.285453 5.102121 2.596147 8.038906 24 C 6.241773 8.389504 4.255205 3.520997 7.190544 25 C 5.422764 7.604593 2.870991 4.846622 6.512874 26 C 4.042488 4.308367 4.446163 11.366870 4.634089 27 C 4.400911 4.339922 5.229794 11.565442 4.713548 28 C 5.484260 4.902787 6.583323 12.890811 5.558551 29 C 6.181797 5.404236 7.244667 13.965280 6.258295 30 C 5.932794 5.374335 6.705825 13.811125 6.197968 31 C 4.931752 4.848806 5.367512 12.575901 5.437322 32 H 2.102927 2.154303 6.307789 9.484607 1.081134 33 H 3.245788 2.150388 6.132374 12.196053 3.153650 34 H 3.137822 4.873472 1.995267 8.164627 4.235810 35 H 5.116664 6.150547 3.325908 10.966121 6.164925 36 H 6.872610 8.934830 3.354184 7.737924 8.185426 37 H 6.866628 9.104004 4.086457 5.645300 8.079958 38 H 8.020132 10.269239 5.849325 3.494959 9.057713 39 H 6.483697 8.500297 4.893036 3.502637 7.297831 40 H 5.001839 7.063288 2.517905 5.661034 6.059695 41 H 4.178630 4.367326 4.992738 10.778140 4.484482 42 H 7.123645 6.118866 8.320297 14.971024 7.075519 43 H 6.728367 6.071889 7.453640 14.708717 6.979202 44 H 3.270782 3.998866 4.063986 10.922426 4.142454 45 H 2.510231 4.204950 2.734632 9.158353 3.752377 46 H 5.600466 6.861405 3.004972 9.668105 6.583749 47 H 6.638013 7.884289 3.486831 10.581650 7.714455 48 H 6.082438 6.880417 4.192718 11.353910 6.944876 11 12 13 14 15 11 C 0.000000 12 C 2.537179 0.000000 13 C 3.346934 1.560843 0.000000 14 C 4.789123 2.564136 1.573189 0.000000 15 C 5.858570 3.936617 2.566908 1.540603 0.000000 16 C 5.450435 2.973022 2.529696 1.507676 2.492754 17 C 7.221119 4.778770 4.830765 3.932049 4.708157 18 C 6.653109 4.363221 4.280268 3.685105 4.376731 19 C 10.285899 8.919669 8.930631 8.938670 9.294232 20 C 7.338130 5.326015 5.285149 4.945235 5.505650 21 C 8.346934 6.378879 6.538728 6.165743 6.802569 22 C 9.206484 7.450164 7.601262 7.362725 7.916828 23 C 9.176080 7.630931 7.630010 7.559554 7.963748 24 C 8.263937 6.773425 6.586735 6.604541 6.892858 25 C 7.301080 5.578604 5.331837 5.240934 5.582240 26 C 3.240588 2.519098 1.528184 2.548289 3.020969 27 C 3.594945 3.579937 2.542338 3.645591 3.699690 28 C 4.246031 4.715434 3.818005 4.796705 4.709938 29 C 4.585030 5.072497 4.360204 5.148407 5.157754 30 C 4.306280 4.386970 3.855336 4.438738 4.693554 31 C 3.643174 3.108939 2.564252 3.132705 3.653709 32 H 3.135939 4.463395 5.196743 6.621908 7.587895 33 H 1.080776 2.873545 3.535940 4.856096 5.870637 34 H 4.268658 2.627538 1.934597 2.542808 3.137197 35 H 4.934569 2.773149 2.174978 1.092666 2.162296 36 H 8.144628 5.735859 5.889594 4.969824 5.710425 37 H 8.618621 6.545538 6.837963 6.336923 7.084434 38 H 10.055958 8.316802 8.566668 8.296908 8.898005 39 H 8.485986 7.221527 6.920776 7.075990 7.230247 40 H 6.730728 5.083101 4.606161 4.609679 4.805135 41 H 3.862112 3.821806 2.738235 3.893390 3.849329 42 H 5.410250 6.117413 5.443408 6.201113 6.127349 43 H 4.977425 5.063234 4.699980 5.106843 5.405815 44 H 2.767007 1.091132 2.192028 2.835349 4.255670 45 H 3.325342 1.090231 2.185465 2.754881 4.194523 46 H 5.998863 4.215874 2.773641 2.168148 1.091680 47 H 6.827724 4.737481 3.522177 2.180278 1.093292 48 H 5.832306 4.259896 2.828539 2.177615 1.092644 16 17 18 19 20 16 C 0.000000 17 C 2.446380 0.000000 18 C 2.239338 1.373342 0.000000 19 C 7.758805 6.635199 5.716737 0.000000 20 C 3.605469 2.543466 1.472405 4.244448 0.000000 21 C 4.739943 3.041690 2.509715 3.728032 1.405668 22 C 5.995977 4.422597 3.783584 2.459263 2.430295 23 C 6.343018 5.227302 4.284024 1.432731 2.811721 24 C 5.549473 4.957850 3.771860 2.460838 2.429801 25 C 4.162873 3.774275 2.491661 3.730479 1.405254 26 C 3.876149 6.263599 5.776293 10.311277 6.779884 27 C 4.903491 7.279244 6.601158 10.575039 7.416058 28 C 6.160019 8.572502 7.957276 11.920506 8.801706 29 C 6.600552 9.015030 8.588171 12.955198 9.583165 30 C 5.880743 8.222828 7.977998 12.750340 9.107360 31 C 4.529678 6.853169 6.614024 11.494661 7.765794 32 H 6.754430 7.927777 7.009912 8.736760 7.061504 33 H 5.728163 7.641754 7.205694 11.209726 8.040698 34 H 2.512883 4.260399 3.235785 7.105775 3.817715 35 H 2.123478 4.279230 4.344734 9.821068 5.712848 36 H 3.505862 1.079781 2.212405 6.628347 2.942803 37 H 4.850946 2.753468 2.735383 4.592860 2.164140 38 H 6.886927 5.087406 4.658413 2.677275 3.413822 39 H 6.187918 5.896754 4.641134 2.680514 3.412959 40 H 3.776564 4.041689 2.689424 4.604371 2.152918 41 H 4.935814 7.197920 6.344298 9.831313 6.973539 42 H 7.666736 10.083549 9.667038 13.976616 10.656442 43 H 6.514602 8.766066 8.664251 13.629770 9.868517 44 H 3.383577 5.123659 4.981071 9.830116 6.085622 45 H 2.562985 3.914330 3.504605 8.067482 4.427904 46 H 2.773575 4.833656 4.219309 8.604407 5.113018 47 H 2.705779 4.527288 4.429803 9.472271 5.614542 48 H 3.444798 5.739098 5.429964 10.269076 6.550475 21 22 23 24 25 21 C 0.000000 22 C 1.387787 0.000000 23 C 2.418475 1.405491 0.000000 24 C 2.791984 2.428440 1.404402 0.000000 25 C 2.418050 2.793549 2.419376 1.388877 0.000000 26 C 8.056458 9.095790 9.049774 7.934280 6.724336 27 C 8.749890 9.656600 9.412324 8.185373 7.101480 28 C 10.136273 11.045083 10.780684 9.535366 8.474339 29 C 10.879516 11.888242 11.752573 10.563870 9.421420 30 C 10.338421 11.446455 11.473320 10.378840 9.148064 31 C 8.974678 10.105378 10.189853 9.144127 7.881969 32 H 7.856341 8.275481 7.958000 7.162747 6.682880 33 H 9.079077 10.023951 10.049982 9.119284 8.075506 34 H 5.150917 6.029272 5.858720 4.725438 3.546293 35 H 6.823384 8.092332 8.418718 7.550347 6.173441 36 H 2.939085 4.264722 5.292302 5.298936 4.298719 37 H 1.084973 2.135694 3.395995 3.876673 3.406124 38 H 2.150560 1.084550 2.158759 3.410025 3.878059 39 H 3.876537 3.410330 2.157940 1.084565 2.150648 40 H 3.399006 3.877038 3.402007 2.146145 1.083506 41 H 8.325461 9.117241 8.740062 7.460332 6.478581 42 H 11.958478 12.956579 12.793551 11.585766 10.464872 43 H 11.051160 12.211775 12.324000 11.277536 10.014086 44 H 7.057067 8.207396 8.512682 7.725916 6.494469 45 H 5.382701 6.473770 6.759289 6.024236 4.836751 46 H 6.474344 7.459813 7.337162 6.171807 4.941855 47 H 6.819616 7.974610 8.127074 7.151788 5.838925 48 H 7.862358 8.963454 8.961243 7.839274 6.556977 26 27 28 29 30 26 C 0.000000 27 C 1.397992 0.000000 28 C 2.413095 1.389570 0.000000 29 C 2.832447 2.435888 1.389666 0.000000 30 C 2.450529 2.795517 2.389634 1.394587 0.000000 31 C 1.398301 2.385146 2.727714 2.398752 1.387514 32 H 5.608730 5.553175 6.370872 7.160063 7.203777 33 H 3.045547 3.481111 3.862959 3.893424 3.497270 34 H 3.210488 3.628391 5.017539 5.901064 5.656560 35 H 2.760663 4.045327 5.002060 5.054522 4.096084 36 H 7.316516 8.353819 9.641631 10.052761 9.215519 37 H 8.362333 9.194540 10.564713 11.192876 10.528199 38 H 10.075252 10.680401 12.069402 12.882005 12.394363 39 H 8.153297 8.220226 9.519996 10.643110 10.599639 40 H 5.902177 6.164991 7.518910 8.517145 8.335566 41 H 2.150436 1.081447 2.148965 3.409417 3.876797 42 H 3.915766 3.409226 2.147458 1.083643 2.170165 43 H 3.415514 3.878802 3.388948 2.170838 1.083971 44 H 2.735183 3.975835 4.905761 4.957705 4.027097 45 H 3.466050 4.490353 5.710217 6.129136 5.425181 46 H 3.341009 3.692640 4.797298 5.509667 5.281067 47 H 4.030024 4.760337 5.691077 6.022631 5.463599 48 H 2.684756 3.214444 3.975661 4.304259 3.919064 31 32 33 34 35 31 C 0.000000 32 H 6.478500 0.000000 33 H 3.043327 4.167413 0.000000 34 H 4.450287 4.862798 4.851666 0.000000 35 H 2.821222 7.141163 4.800728 3.538518 0.000000 36 H 7.849223 8.732409 8.573582 5.297189 5.226226 37 H 9.144705 8.350851 9.286689 5.692067 6.842620 38 H 11.039456 9.046207 10.878113 7.055833 8.964971 39 H 9.439332 7.174948 9.365478 4.994758 8.083705 40 H 7.125238 6.297406 7.464680 2.746572 5.624545 41 H 3.373391 5.179957 4.029087 3.191460 4.534284 42 H 3.394518 7.932283 4.655714 6.953851 6.063191 43 H 2.135937 8.004826 4.044993 6.574057 4.562091 44 H 2.793804 5.177772 2.740271 3.623628 2.602523 45 H 4.102901 4.600290 3.820878 2.524469 3.065734 46 H 4.280063 7.318843 6.165082 2.697090 3.063253 47 H 4.465659 8.553447 6.812236 3.956545 2.529001 48 H 3.114026 7.832073 5.680206 3.791700 2.480110 36 37 38 39 40 36 H 0.000000 37 H 2.317321 0.000000 38 H 4.726823 2.461811 0.000000 39 H 6.313510 4.961175 4.304437 0.000000 40 H 4.768417 4.301886 4.961557 2.477172 0.000000 41 H 8.273613 8.881173 10.163071 7.391132 5.496044 42 H 11.117262 12.276414 13.954758 11.625026 9.541742 43 H 9.708560 11.156046 13.127187 11.552532 9.245453 44 H 6.014226 7.080550 9.019169 8.233630 6.047584 45 H 4.819768 5.503686 7.300526 6.586278 4.515312 46 H 5.847406 6.913190 8.486703 6.394018 4.058854 47 H 5.423320 7.010448 8.906944 7.565638 5.175870 48 H 6.739419 8.146614 9.955287 8.099964 5.714569 41 42 43 44 45 41 H 0.000000 42 H 4.290679 0.000000 43 H 4.960174 2.535834 0.000000 44 H 4.464302 5.954793 4.501243 0.000000 45 H 4.570549 7.184773 6.069263 1.775122 0.000000 46 H 3.531115 6.472258 6.115407 4.770208 4.395409 47 H 4.927632 6.944502 6.044944 4.950626 4.850882 48 H 3.565663 5.207426 4.620723 4.449603 4.754878 46 47 48 46 H 0.000000 47 H 1.778593 0.000000 48 H 1.773156 1.774388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319843 0.0726962 0.0650464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2166217306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1579823551 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000114 0.000173 -0.000220 Rot= 1.000000 -0.000007 -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. SCF Done: E(RB3LYP) = -1795.48180292 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001086 0.000005201 0.000001791 2 9 -0.000005889 0.000006669 -0.000000884 3 9 -0.000002401 0.000001067 0.000000670 4 8 -0.000003020 -0.000035566 0.000028862 5 7 0.000021857 -0.000005143 0.000051127 6 7 -0.000027114 -0.000013417 -0.000017021 7 7 -0.000000059 -0.000016740 0.000012467 8 7 0.000029270 -0.000003560 -0.000005357 9 7 0.000003247 -0.000000966 0.000004891 10 6 0.000021917 0.000031486 -0.000008180 11 6 -0.000002293 0.000019536 -0.000024901 12 6 -0.000001191 0.000028790 -0.000014823 13 6 -0.000016543 -0.000022161 0.000003959 14 6 -0.000000095 -0.000015353 0.000000928 15 6 -0.000005720 -0.000015018 -0.000011028 16 6 -0.000012293 0.000012992 -0.000001131 17 6 -0.000014873 0.000001961 0.000005105 18 6 0.000001858 0.000002909 0.000000022 19 6 -0.000001737 0.000001618 -0.000003861 20 6 -0.000000968 0.000001079 -0.000000387 21 6 -0.000004091 0.000002053 -0.000008345 22 6 0.000000863 -0.000001993 0.000006566 23 6 0.000000794 -0.000001395 0.000002519 24 6 0.000005418 -0.000001009 -0.000000881 25 6 -0.000001443 0.000002537 -0.000002848 26 6 0.000003555 0.000010650 -0.000017456 27 6 -0.000005077 -0.000005015 0.000013799 28 6 0.000004706 0.000000924 -0.000012125 29 6 -0.000000865 0.000004429 0.000001919 30 6 -0.000000093 0.000003376 0.000001754 31 6 0.000003746 -0.000012410 -0.000004444 32 1 -0.000003628 -0.000000806 0.000001451 33 1 -0.000003869 -0.000005436 0.000007937 34 1 -0.000001379 0.000027373 -0.000026999 35 1 0.000000683 -0.000000483 0.000003049 36 1 -0.000000390 -0.000005207 0.000002157 37 1 -0.000000715 -0.000001097 -0.000001522 38 1 0.000001431 -0.000001295 0.000003496 39 1 0.000001938 -0.000000693 0.000001595 40 1 -0.000002070 -0.000000982 0.000001385 41 1 0.000001517 -0.000000336 0.000000963 42 1 0.000005836 -0.000001094 -0.000001606 43 1 -0.000002570 -0.000000123 0.000001571 44 1 0.000001762 0.000002376 -0.000002003 45 1 -0.000001705 -0.000013124 0.000005686 46 1 0.000003317 0.000002462 0.000002672 47 1 0.000006159 0.000008003 -0.000001748 48 1 0.000003301 0.000002930 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051127 RMS 0.000010827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035255 RMS 0.000006736 Search for a local minimum. Step number 83 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 DE= 3.84D-08 DEPred=-1.90D-09 R=-2.02D+01 Trust test=-2.02D+01 RLast= 3.07D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= 0 0 0 Eigenvalues --- 0.00012 0.00122 0.00199 0.00234 0.00338 Eigenvalues --- 0.00664 0.00811 0.00935 0.01341 0.01461 Eigenvalues --- 0.01614 0.01753 0.01786 0.01924 0.01989 Eigenvalues --- 0.02018 0.02082 0.02089 0.02109 0.02121 Eigenvalues --- 0.02146 0.02154 0.02166 0.02189 0.02190 Eigenvalues --- 0.02201 0.02240 0.02269 0.02290 0.02307 Eigenvalues --- 0.02477 0.03319 0.03394 0.03801 0.04356 Eigenvalues --- 0.04735 0.04814 0.05250 0.05332 0.05489 Eigenvalues --- 0.05556 0.05650 0.06045 0.06098 0.07045 Eigenvalues --- 0.07172 0.07706 0.08345 0.09840 0.10708 Eigenvalues --- 0.12177 0.12567 0.14548 0.14810 0.14997 Eigenvalues --- 0.15442 0.15589 0.15827 0.15897 0.15988 Eigenvalues --- 0.16013 0.16097 0.16169 0.16350 0.16952 Eigenvalues --- 0.17360 0.18805 0.19350 0.19948 0.20412 Eigenvalues --- 0.21671 0.21830 0.22145 0.22380 0.23040 Eigenvalues --- 0.23169 0.23445 0.23594 0.23992 0.24608 Eigenvalues --- 0.24932 0.25090 0.25195 0.25390 0.25728 Eigenvalues --- 0.27333 0.27650 0.28491 0.28879 0.29104 Eigenvalues --- 0.30253 0.30608 0.32231 0.32708 0.33430 Eigenvalues --- 0.34154 0.34364 0.34456 0.34739 0.34963 Eigenvalues --- 0.35196 0.35289 0.35399 0.35469 0.35602 Eigenvalues --- 0.35807 0.35936 0.36083 0.36491 0.37124 Eigenvalues --- 0.37206 0.38148 0.38384 0.38996 0.40454 Eigenvalues --- 0.41136 0.42722 0.43433 0.44634 0.44919 Eigenvalues --- 0.45075 0.45526 0.46015 0.46734 0.47075 Eigenvalues --- 0.47450 0.48131 0.48153 0.48862 0.49665 Eigenvalues --- 0.51365 0.52574 0.53847 0.54556 0.56481 Eigenvalues --- 0.58949 0.62275 1.23023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-8.58742278D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07012 0.28666 0.01034 0.63288 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00055854 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00000 -0.00001 0.00001 0.00001 3.31651 R2 3.26912 0.00000 0.00000 0.00001 0.00001 3.26913 R3 2.58099 0.00001 0.00002 0.00000 0.00002 2.58101 R4 2.54679 -0.00000 -0.00001 -0.00000 -0.00001 2.54679 R5 2.66327 0.00000 0.00002 0.00000 0.00002 2.66329 R6 1.84291 -0.00004 -0.00007 -0.00001 -0.00008 1.84283 R7 2.57179 -0.00002 -0.00009 0.00000 -0.00009 2.57170 R8 2.55919 0.00001 0.00005 -0.00001 0.00004 2.55923 R9 2.73528 0.00001 0.00000 -0.00000 0.00000 2.73528 R10 2.50371 0.00002 0.00007 -0.00000 0.00007 2.50378 R11 2.57886 -0.00001 -0.00005 0.00001 -0.00004 2.57882 R12 2.49798 0.00000 -0.00001 0.00000 -0.00000 2.49798 R13 2.46449 0.00002 0.00004 -0.00000 0.00004 2.46453 R14 2.61743 0.00001 0.00001 0.00000 0.00001 2.61744 R15 2.19854 0.00001 0.00000 0.00000 0.00000 2.19855 R16 2.04305 -0.00000 -0.00001 0.00000 -0.00001 2.04304 R17 2.04237 -0.00001 -0.00002 0.00000 -0.00001 2.04236 R18 2.94957 0.00003 0.00009 0.00002 0.00011 2.94968 R19 2.06194 0.00000 -0.00001 0.00000 -0.00000 2.06194 R20 2.06024 0.00001 0.00003 0.00000 0.00003 2.06027 R21 2.97290 -0.00001 -0.00001 0.00000 -0.00001 2.97288 R22 2.88785 0.00002 0.00003 0.00001 0.00004 2.88789 R23 2.91132 0.00001 0.00001 0.00001 0.00002 2.91134 R24 2.84909 0.00000 0.00003 -0.00000 0.00003 2.84912 R25 2.06484 -0.00000 0.00000 0.00000 0.00001 2.06485 R26 2.06298 0.00000 -0.00000 -0.00000 -0.00000 2.06298 R27 2.06602 -0.00001 -0.00002 -0.00001 -0.00003 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59524 0.00001 0.00003 0.00000 0.00003 2.59527 R30 2.04049 0.00000 -0.00000 0.00001 0.00001 2.04050 R31 2.78244 0.00001 0.00002 -0.00000 0.00002 2.78246 R32 2.70747 0.00000 -0.00001 0.00001 0.00000 2.70747 R33 2.65633 -0.00000 0.00000 -0.00000 -0.00000 2.65633 R34 2.65555 0.00000 0.00001 -0.00000 0.00001 2.65555 R35 2.62254 0.00001 0.00002 0.00000 0.00002 2.62256 R36 2.05030 -0.00000 -0.00000 -0.00000 -0.00000 2.05030 R37 2.65599 0.00000 0.00000 0.00000 0.00001 2.65600 R38 2.04950 0.00000 0.00001 0.00000 0.00001 2.04951 R39 2.65394 0.00000 0.00000 0.00001 0.00001 2.65394 R40 2.62460 0.00001 0.00001 0.00000 0.00001 2.62461 R41 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.04753 -0.00000 -0.00000 -0.00000 -0.00001 2.04752 R43 2.64182 -0.00000 -0.00001 0.00000 -0.00001 2.64181 R44 2.64241 0.00000 -0.00001 0.00000 -0.00001 2.64240 R45 2.62591 0.00001 0.00002 0.00000 0.00003 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62609 -0.00000 0.00000 -0.00000 0.00000 2.62609 R48 2.63539 0.00000 0.00000 0.00000 0.00001 2.63539 R49 2.04779 0.00000 0.00000 0.00000 0.00001 2.04779 R50 2.62202 0.00000 -0.00000 0.00000 0.00000 2.62202 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55630 0.00000 0.00002 -0.00001 0.00001 1.55631 A2 1.86814 -0.00002 -0.00007 -0.00002 -0.00009 1.86805 A3 1.91201 0.00000 0.00003 0.00000 0.00003 1.91204 A4 2.10185 0.00002 0.00012 0.00000 0.00012 2.10197 A5 2.26498 -0.00002 -0.00016 -0.00001 -0.00016 2.26482 A6 1.78299 0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78648 0.00001 0.00004 -0.00001 0.00003 1.78651 A8 1.96734 -0.00001 -0.00002 -0.00000 -0.00002 1.96732 A9 2.01423 -0.00001 -0.00003 0.00000 -0.00002 2.01421 A10 2.12107 0.00000 -0.00002 0.00000 -0.00002 2.12105 A11 2.14785 0.00001 0.00005 -0.00001 0.00004 2.14790 A12 1.92898 -0.00000 -0.00004 0.00000 -0.00004 1.92894 A13 2.14238 -0.00001 -0.00006 -0.00001 -0.00007 2.14231 A14 2.21183 0.00001 0.00010 0.00000 0.00011 2.21194 A15 1.95491 0.00003 0.00009 0.00002 0.00010 1.95501 A16 1.90913 -0.00001 -0.00005 -0.00001 -0.00006 1.90907 A17 1.85692 -0.00000 0.00006 0.00000 0.00006 1.85698 A18 1.92399 -0.00000 -0.00003 0.00001 -0.00001 1.92398 A19 1.91593 -0.00002 -0.00009 -0.00002 -0.00011 1.91582 A20 1.90121 0.00001 0.00002 0.00001 0.00003 1.90124 A21 1.91833 0.00000 0.00003 0.00000 0.00003 1.91836 A22 1.92514 -0.00001 -0.00009 -0.00000 -0.00010 1.92504 A23 1.86778 0.00000 -0.00000 -0.00000 -0.00001 1.86778 A24 1.91639 -0.00000 0.00001 0.00000 0.00001 1.91640 A25 1.90710 -0.00000 -0.00005 -0.00000 -0.00005 1.90705 A26 1.92851 0.00001 0.00011 0.00001 0.00012 1.92862 A27 1.93809 -0.00000 -0.00005 -0.00001 -0.00006 1.93803 A28 1.92635 -0.00002 -0.00005 -0.00001 -0.00006 1.92629 A29 1.88474 0.00001 0.00003 -0.00001 0.00001 1.88476 A30 1.91493 0.00002 0.00007 0.00002 0.00009 1.91501 A31 1.90620 -0.00000 0.00002 0.00001 0.00003 1.90622 A32 1.89263 0.00000 -0.00001 0.00000 -0.00001 1.89262 A33 1.91518 -0.00001 -0.00004 -0.00001 -0.00005 1.91513 A34 1.93022 -0.00000 -0.00001 -0.00000 -0.00001 1.93021 A35 1.92721 -0.00000 -0.00005 0.00000 -0.00005 1.92716 A36 1.90205 0.00000 0.00006 0.00001 0.00006 1.90211 A37 1.89433 0.00000 0.00001 -0.00000 0.00001 1.89434 A38 1.89421 0.00000 0.00003 0.00000 0.00003 1.89425 A39 1.98098 0.00000 -0.00000 0.00001 0.00000 1.98098 A40 2.13902 0.00001 0.00001 0.00000 0.00001 2.13903 A41 2.16316 -0.00002 -0.00001 -0.00001 -0.00001 2.16314 A42 1.93169 -0.00000 -0.00002 0.00001 -0.00002 1.93167 A43 2.10998 0.00000 0.00002 0.00000 0.00003 2.11000 A44 2.24123 -0.00000 -0.00000 -0.00001 -0.00001 2.24122 A45 1.98839 0.00000 0.00002 -0.00000 0.00002 1.98841 A46 2.08395 -0.00000 -0.00003 0.00000 -0.00003 2.08392 A47 2.21079 0.00000 0.00001 -0.00000 0.00001 2.21080 A48 2.11830 0.00000 0.00001 -0.00001 0.00001 2.11830 A49 2.09343 0.00000 -0.00000 0.00001 0.00001 2.09344 A50 2.07146 -0.00000 -0.00001 0.00000 -0.00001 2.07144 A51 2.11037 0.00000 0.00001 0.00000 0.00001 2.11038 A52 2.09641 -0.00000 0.00000 -0.00000 -0.00000 2.09641 A53 2.07622 -0.00000 -0.00001 0.00000 -0.00001 2.07621 A54 2.09355 -0.00000 -0.00001 -0.00000 -0.00001 2.09354 A55 2.10115 0.00000 0.00002 0.00001 0.00002 2.10118 A56 2.08844 -0.00000 -0.00001 -0.00000 -0.00002 2.08843 A57 2.09616 0.00000 -0.00000 -0.00000 -0.00001 2.09616 A58 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A59 2.08730 -0.00000 0.00000 -0.00000 0.00000 2.08730 A60 2.09484 -0.00000 -0.00000 -0.00000 -0.00000 2.09484 A61 2.08869 -0.00000 -0.00001 -0.00000 -0.00001 2.08867 A62 2.09965 0.00000 0.00001 0.00000 0.00002 2.09967 A63 2.10880 0.00000 0.00001 -0.00000 0.00001 2.10881 A64 2.08070 -0.00000 -0.00001 -0.00000 -0.00001 2.08068 A65 2.09367 0.00000 -0.00000 0.00000 -0.00000 2.09367 A66 2.10452 -0.00001 -0.00003 -0.00000 -0.00003 2.10449 A67 2.13485 0.00001 0.00002 -0.00000 0.00001 2.13486 A68 2.04329 0.00000 0.00001 0.00000 0.00001 2.04330 A69 2.09295 0.00000 -0.00001 -0.00000 -0.00001 2.09294 A70 2.09005 -0.00000 0.00001 0.00000 0.00001 2.09006 A71 2.10012 -0.00000 -0.00000 0.00000 0.00000 2.10012 A72 2.07175 0.00000 0.00001 0.00000 0.00001 2.07176 A73 2.07451 -0.00000 -0.00001 -0.00000 -0.00001 2.07451 A74 2.13692 -0.00000 0.00000 -0.00000 -0.00000 2.13692 A75 2.06377 -0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09448 -0.00001 -0.00004 -0.00001 -0.00005 2.09443 A77 2.12494 0.00001 0.00004 0.00001 0.00005 2.12499 A78 2.07922 0.00000 -0.00001 0.00000 -0.00001 2.07922 A79 2.12561 0.00000 0.00003 0.00000 0.00003 2.12564 A80 2.07835 -0.00000 -0.00002 -0.00000 -0.00002 2.07833 A81 2.08229 0.00001 0.00001 0.00000 0.00001 2.08230 A82 2.05063 -0.00001 -0.00002 0.00000 -0.00002 2.05062 A83 2.15022 0.00000 0.00001 -0.00000 0.00001 2.15023 A84 3.13966 -0.00000 -0.00004 0.00000 -0.00004 3.13962 A85 3.14454 -0.00000 -0.00003 0.00001 -0.00003 3.14452 D1 -0.00033 -0.00000 -0.00006 0.00001 -0.00005 -0.00038 D2 3.13238 -0.00000 -0.00005 0.00001 -0.00005 3.13233 D3 0.00737 0.00000 0.00004 0.00000 0.00005 0.00741 D4 -3.11027 0.00000 0.00008 0.00001 0.00009 -3.11018 D5 1.16628 -0.00001 -0.00079 -0.00004 -0.00082 1.16546 D6 -0.94923 -0.00000 -0.00076 -0.00004 -0.00080 -0.95002 D7 -3.04783 -0.00001 -0.00084 -0.00004 -0.00088 -3.04870 D8 0.01082 0.00000 0.00007 0.00000 0.00008 0.01090 D9 3.06183 0.00000 -0.00003 0.00001 -0.00002 3.06181 D10 -0.01320 -0.00000 -0.00005 0.00000 -0.00005 -0.01326 D11 3.12866 0.00000 0.00001 -0.00000 0.00000 3.12866 D12 -3.05314 -0.00000 0.00004 -0.00001 0.00004 -3.05310 D13 0.08873 0.00000 0.00010 -0.00001 0.00009 0.08882 D14 -1.58558 0.00001 0.00074 -0.00001 0.00073 -1.58485 D15 2.55907 -0.00000 0.00075 -0.00003 0.00072 2.55979 D16 0.50800 -0.00000 0.00072 -0.00003 0.00069 0.50869 D17 1.44488 0.00001 0.00062 -0.00000 0.00062 1.44550 D18 -0.69366 -0.00000 0.00063 -0.00002 0.00062 -0.69304 D19 -2.74473 -0.00000 0.00061 -0.00002 0.00059 -2.74415 D20 -0.00541 -0.00000 -0.00007 -0.00001 -0.00008 -0.00549 D21 3.12877 -0.00000 -0.00003 -0.00001 -0.00004 3.12873 D22 -0.00213 0.00000 0.00004 0.00001 0.00005 -0.00208 D23 -3.13619 0.00000 0.00000 0.00001 0.00001 -3.13618 D24 0.00909 -0.00000 0.00001 -0.00001 0.00000 0.00909 D25 -3.13279 -0.00000 -0.00005 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-0.00008 -0.00152 D116 3.13820 -0.00000 -0.00006 -0.00001 -0.00007 3.13813 D117 -0.00037 0.00000 0.00002 0.00000 0.00002 -0.00035 D118 3.14119 0.00000 0.00003 0.00001 0.00003 3.14122 D119 -3.13998 0.00000 0.00001 -0.00000 0.00001 -3.13997 D120 0.00159 -0.00000 0.00001 0.00001 0.00002 0.00161 D121 3.13349 -0.00000 -0.00007 0.00001 -0.00006 3.13343 D122 0.00141 0.00000 0.00008 0.00001 0.00009 0.00150 D123 -0.00807 -0.00000 -0.00007 -0.00000 -0.00007 -0.00815 D124 -3.14016 0.00000 0.00008 -0.00000 0.00007 -3.14008 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002940 0.000006 NO RMS Displacement 0.000559 0.000004 NO Predicted change in Energy=-4.004209D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012840 7.924344 6.660132 2 9 0 -2.047361 10.794577 2.836728 3 9 0 2.376571 9.523823 -0.064601 4 8 0 1.081044 8.395036 4.428886 5 7 0 1.118257 11.148985 5.103268 6 7 0 2.119117 10.854337 5.977037 7 7 0 2.779792 12.463107 4.512610 8 7 0 -0.512582 7.355227 6.483312 9 7 0 3.788990 4.319976 12.032098 10 6 0 3.084670 11.670578 5.580893 11 6 0 1.538755 12.101053 4.236759 12 6 0 -0.117599 10.395742 5.122928 13 6 0 -0.068506 9.165844 4.163056 14 6 0 -1.364873 8.293859 4.347392 15 6 0 -1.341886 7.065297 3.418092 16 6 0 -1.496076 7.845187 5.780783 17 6 0 -2.218977 7.247905 8.040327 18 6 0 -0.892232 7.016371 7.771536 19 6 0 2.999906 4.781347 11.312352 20 6 0 0.106398 6.451582 8.694441 21 6 0 -0.134352 6.378088 10.077386 22 6 0 0.807529 5.830426 10.936985 23 6 0 2.025061 5.346962 10.427773 24 6 0 2.280093 5.425230 9.048936 25 6 0 1.329630 5.971686 8.196290 26 6 0 0.045844 9.656484 2.720280 27 6 0 1.172541 9.349274 1.951813 28 6 0 1.280203 9.835481 0.654527 29 6 0 0.300901 10.631977 0.073376 30 6 0 -0.828026 10.946898 0.829175 31 6 0 -0.932515 10.457534 2.123316 32 1 0 4.041213 11.700808 6.083836 33 1 0 0.914561 12.485575 3.442664 34 1 0 0.968398 8.011575 5.318407 35 1 0 -2.228181 8.916147 4.099636 36 1 0 -2.765632 7.040887 8.948207 37 1 0 -1.057943 6.769607 10.490731 38 1 0 0.614226 5.780953 12.003027 39 1 0 3.220596 5.055636 8.655057 40 1 0 1.525094 6.026167 7.131958 41 1 0 1.961842 8.743155 2.375081 42 1 0 0.426979 10.992429 -0.940758 43 1 0 -1.626503 11.563815 0.433140 44 1 0 -0.946181 11.052346 4.852953 45 1 0 -0.255080 10.056692 6.149953 46 1 0 -0.444948 6.473763 3.611362 47 1 0 -2.223058 6.440134 3.585294 48 1 0 -1.332225 7.379102 2.371523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877377 0.000000 3 F 8.765050 5.440928 0.000000 4 O 4.686138 4.252022 4.810819 0.000000 5 N 5.467000 3.909469 5.561598 2.835562 0.000000 6 N 5.948820 5.217725 6.191764 3.085860 1.360886 7 N 7.665951 5.375312 5.454616 4.409304 2.199203 8 N 2.570301 5.242352 7.478313 2.800270 4.353936 9 N 9.386926 12.670371 13.244058 9.041455 10.088452 10 C 7.237309 5.885198 6.081246 4.008841 2.089728 11 C 6.635861 4.065365 5.083870 3.739114 1.354286 12 C 4.105268 3.018238 5.821647 2.433365 1.447446 13 C 4.055343 2.885790 4.896901 1.409354 2.495045 14 C 2.863756 3.000248 5.914126 2.449365 3.858630 15 C 3.747115 3.839689 5.656891 2.942873 5.056542 16 C 1.755020 4.203603 7.209973 2.961672 4.267182 17 C 1.729950 6.299665 9.591074 5.024793 5.914547 18 C 2.560588 6.321511 8.853102 4.119204 5.314152 19 C 8.226463 11.552924 12.341583 8.007676 9.090662 20 C 4.004633 7.603493 9.555792 4.787683 5.998831 21 C 4.728026 8.694373 10.911475 6.119707 7.005165 22 C 6.105014 9.920049 11.710592 7.000528 7.900372 23 C 6.798416 10.192404 11.298656 6.794745 7.926923 24 C 6.321953 9.281610 9.993214 5.621594 7.048370 25 C 5.002969 7.961737 9.052959 4.486396 6.034557 26 C 5.279990 2.385440 3.633930 2.362674 3.009362 27 C 6.458800 3.638646 2.355012 2.656093 3.629542 28 C 7.625612 4.093232 1.347701 4.044791 4.641424 29 C 7.854776 3.629998 2.357000 4.958125 5.122029 30 C 6.921654 2.353773 3.618482 4.807751 4.700716 31 C 5.597097 1.365809 4.075395 3.691067 3.682918 32 H 8.022060 6.959576 6.731536 4.735988 3.132043 33 H 6.825057 3.464046 4.817712 4.211040 2.141395 34 H 4.202153 4.795689 5.765988 0.975181 3.148345 35 H 2.855784 2.270712 6.238099 3.366145 4.146262 36 H 2.465137 7.208071 10.669486 6.087274 6.837004 37 H 4.452923 8.704200 11.436635 6.630479 7.275957 38 H 6.804136 10.781536 12.757060 8.026142 8.756511 39 H 7.145973 9.723156 9.834099 5.795670 7.359614 40 H 4.941512 7.345010 8.046681 3.621508 5.524886 41 H 6.616613 4.527158 2.594897 2.261661 3.733987 42 H 8.889264 4.520055 2.593330 6.000611 6.085444 43 H 7.344597 2.558532 4.520389 5.773904 5.432853 44 H 4.161895 2.311754 6.128572 3.369091 2.081803 45 H 3.523127 3.838516 6.769802 2.740146 2.043210 46 H 4.241845 4.673032 5.547661 2.586173 5.150446 47 H 3.504463 4.421810 6.632304 3.930697 5.970084 48 H 4.638310 3.520413 4.928458 3.329976 5.261113 6 7 8 9 10 6 N 0.000000 7 N 2.273583 0.000000 8 N 4.407486 6.388571 0.000000 9 N 9.063670 11.129769 7.648876 0.000000 10 C 1.324942 1.364654 5.690065 9.805379 0.000000 11 C 2.218037 1.321874 5.637185 11.241710 2.093289 12 C 2.437767 3.611282 3.354309 9.995649 3.476990 13 C 3.305636 4.371148 2.976428 10.014217 4.269247 14 C 4.620604 5.881171 2.483865 10.070192 5.720331 15 C 5.734419 6.879139 3.188632 10.395373 6.743938 16 C 4.707772 6.420007 1.304173 8.912798 5.971331 17 C 6.006877 8.039329 2.312487 7.784772 7.330587 18 C 5.197925 7.332891 1.385092 6.880172 6.502023 19 C 8.131580 10.261305 6.502466 1.163422 8.962048 20 C 5.551539 7.795716 2.467550 5.407881 6.767733 21 C 6.475167 8.745652 3.743692 4.842451 7.654476 22 C 7.180601 9.442186 4.889061 3.517078 8.245027 23 C 7.081602 9.284303 5.102111 2.596152 8.037608 24 C 6.240006 8.388066 4.255156 3.521024 7.188813 25 C 5.421130 7.603355 2.870928 4.846650 6.511362 26 C 4.042250 4.308602 4.446126 11.366592 4.634020 27 C 4.400415 4.340150 5.229755 11.565110 4.713269 28 C 5.483699 4.902856 6.583348 12.890459 5.558125 29 C 6.181308 5.404141 7.244731 13.964926 6.257859 30 C 5.932512 5.374285 6.705883 13.810808 6.197719 31 C 4.931640 4.848946 5.367515 12.575619 5.437287 32 H 2.102943 2.154306 6.307195 9.482727 1.081130 33 H 3.245757 2.150437 6.132108 12.194988 3.153667 34 H 3.136756 4.873047 1.995269 8.164391 4.235068 35 H 5.116661 6.150713 3.325908 10.966088 6.165013 36 H 6.872484 8.934580 3.354214 7.738010 8.185284 37 H 6.866743 9.103959 4.086536 5.645287 8.080053 38 H 8.019756 10.268749 5.849384 3.494914 9.057295 39 H 6.481510 8.498517 4.892976 3.502667 7.295643 40 H 4.999794 7.061831 2.517790 5.661068 6.057843 41 H 4.178028 4.367622 4.992663 10.777800 4.484170 42 H 7.123081 6.118648 8.320386 14.970629 7.074965 43 H 6.728137 6.071758 7.453699 14.708386 6.978962 44 H 3.270906 3.998619 4.063837 10.921849 4.142447 45 H 2.510568 4.205018 2.734109 9.157731 3.752650 46 H 5.600025 6.861738 3.004938 9.668186 6.583627 47 H 6.637779 7.884455 3.487352 10.582451 7.714398 48 H 6.081839 6.880411 4.192755 11.353934 6.944479 11 12 13 14 15 11 C 0.000000 12 C 2.537102 0.000000 13 C 3.347263 1.560901 0.000000 14 C 4.789365 2.564188 1.573183 0.000000 15 C 5.858937 3.936649 2.566859 1.540614 0.000000 16 C 5.450376 2.972929 2.529650 1.507690 2.492851 17 C 7.220853 4.778691 4.830760 3.932084 4.708257 18 C 6.652694 4.362950 4.280173 3.685123 4.376877 19 C 10.284799 8.919038 8.930364 8.938664 9.294457 20 C 7.337514 5.325625 5.285003 4.945247 5.505818 21 C 8.346529 6.378753 6.538748 6.165809 6.802690 22 C 9.205895 7.449916 7.601222 7.362784 7.916985 23 C 9.175124 7.630371 7.629781 7.559556 7.963958 24 C 8.262762 6.772625 6.586345 6.604493 6.893109 25 C 7.300052 5.577840 5.331454 5.240883 5.582487 26 C 3.241050 2.519114 1.528204 2.548404 3.021090 27 C 3.595466 3.579877 2.542330 3.645705 3.699846 28 C 4.246416 4.715331 3.818011 4.796903 4.710262 29 C 4.585217 5.072369 4.360217 5.148671 5.158205 30 C 4.306431 4.386889 3.855358 4.438994 4.693971 31 C 3.643483 3.108951 2.564277 3.132880 3.653943 32 H 3.135951 4.463435 5.196655 6.621805 7.587615 33 H 1.080769 2.873333 3.536382 4.856422 5.871249 34 H 4.268383 2.627138 1.934514 2.542973 3.137523 35 H 4.934798 2.773245 2.174986 1.092669 2.162329 36 H 8.144371 5.735844 5.889618 4.969866 5.710501 37 H 8.618545 6.545717 6.838158 6.337047 7.084510 38 H 10.055513 8.316707 8.566724 8.297005 8.898147 39 H 8.484565 7.220541 6.920265 7.075916 7.230544 40 H 6.729533 5.082109 4.605596 4.609571 4.805430 41 H 3.862684 3.821751 2.738218 3.893444 3.849376 42 H 5.410339 6.117261 5.443421 6.201414 6.127872 43 H 4.977449 5.063132 4.699989 5.107096 5.406257 44 H 2.766657 1.091130 2.192067 2.835515 4.255816 45 H 3.325292 1.090246 2.185447 2.754714 4.194360 46 H 5.999383 4.215912 2.773694 2.168122 1.091679 47 H 6.828005 4.737522 3.522130 2.180269 1.093275 48 H 5.832534 4.259773 2.828255 2.177592 1.092645 16 17 18 19 20 16 C 0.000000 17 C 2.446400 0.000000 18 C 2.239344 1.373357 0.000000 19 C 7.758816 6.635269 5.716769 0.000000 20 C 3.605477 2.543495 1.472414 4.244471 0.000000 21 C 4.739987 3.041686 2.509728 3.728042 1.405667 22 C 5.996023 4.422626 3.783613 2.459265 2.430314 23 C 6.343032 5.227364 4.284054 1.432733 2.811741 24 C 5.549457 4.957930 3.771886 2.460847 2.429818 25 C 4.162847 3.774344 2.491677 3.730492 1.405258 26 C 3.876208 6.263671 5.776277 10.311021 6.779799 27 C 4.903549 7.279295 6.601128 10.574729 7.415950 28 C 6.160154 8.572622 7.957303 11.920188 8.801637 29 C 6.600744 9.015211 8.588239 12.954887 9.583126 30 C 5.880928 8.223017 7.978066 12.750062 9.107328 31 C 4.529792 6.853300 6.614047 11.494408 7.765738 32 H 6.754200 7.927558 7.009362 8.735024 7.060623 33 H 5.728103 7.641384 7.205264 11.208737 8.040110 34 H 2.512988 4.260446 3.235771 7.105545 3.817621 35 H 2.123485 4.279271 4.344739 9.821036 5.712843 36 H 3.505888 1.079785 2.212416 6.628434 2.942828 37 H 4.851025 2.753406 2.735393 4.592862 2.164137 38 H 6.887000 5.087433 4.658454 2.677259 3.413850 39 H 6.187894 5.896854 4.641168 2.680514 3.412981 40 H 3.776503 4.041762 2.689429 4.604383 2.152912 41 H 4.935822 7.197918 6.344229 9.830988 6.973399 42 H 7.666967 10.083770 9.667131 13.976273 10.656412 43 H 6.514790 8.766265 8.664321 13.629483 9.868485 44 H 3.383655 5.123781 4.980977 9.829592 6.085392 45 H 2.562638 3.914037 3.504147 8.066881 4.427404 46 H 2.773456 4.833447 4.219187 8.604449 5.112941 47 H 2.706076 4.527673 4.430324 9.473033 5.615147 48 H 3.444871 5.739241 5.430038 10.269086 6.550514 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791987 2.428447 1.404407 0.000000 25 C 2.418042 2.793556 2.419384 1.388884 0.000000 26 C 8.056511 9.095776 9.049571 7.933932 6.724027 27 C 8.749906 9.656544 9.412076 8.184983 7.101145 28 C 10.136312 11.045037 10.780443 9.534999 8.474051 29 C 10.879579 11.888212 11.752347 10.563527 9.421164 30 C 10.338502 11.446447 11.473119 10.378521 9.147819 31 C 8.974752 10.105377 10.189662 9.143804 7.881697 32 H 7.855898 8.274730 7.956508 7.160742 6.681166 33 H 9.078610 10.023339 10.049117 9.118302 8.074651 34 H 5.150944 6.029238 5.858525 4.725100 3.545962 35 H 6.823443 8.092377 8.418698 7.550272 6.173366 36 H 2.939045 4.264732 5.292375 5.299041 4.298807 37 H 1.084972 2.135695 3.395997 3.876675 3.406119 38 H 2.150588 1.084555 2.158757 3.410030 3.878071 39 H 3.876541 3.410335 2.157938 1.084567 2.150666 40 H 3.398993 3.877041 3.402012 2.146149 1.083502 41 H 8.325448 9.117162 8.739793 7.459910 6.478210 42 H 11.958542 12.956538 12.793305 11.585410 10.464620 43 H 11.051235 12.211759 12.323794 11.277219 10.013847 44 H 7.057086 8.207278 8.512245 7.725254 6.493869 45 H 5.382512 6.473496 6.758724 6.023425 4.835915 46 H 6.474187 7.459715 7.337171 6.171911 4.941940 47 H 6.820103 7.975184 8.127795 7.152607 5.839719 48 H 7.862396 8.963487 8.961257 7.839280 6.556997 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435900 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394591 0.000000 31 C 1.398297 2.385145 2.727712 2.398750 1.387514 32 H 5.608542 5.552712 6.370245 7.159466 7.203425 33 H 3.046352 3.482179 3.863987 3.894163 3.497780 34 H 3.210467 3.628370 5.017533 5.901052 5.656542 35 H 2.760781 4.045448 5.002271 5.054810 4.096376 36 H 7.316614 8.353884 9.641768 10.052969 9.215743 37 H 8.362555 9.194718 10.564915 11.193107 10.528451 38 H 10.075326 10.680427 12.069432 12.882049 12.394436 39 H 8.152817 8.219691 9.519481 10.642624 10.599185 40 H 5.901719 6.164514 7.518508 8.516790 8.335217 41 H 2.150437 1.081449 2.148980 3.409431 3.876811 42 H 3.915764 3.409221 2.147429 1.083646 2.170201 43 H 3.415504 3.878816 3.388967 2.170862 1.083973 44 H 2.735113 3.975682 4.905541 4.957447 4.026893 45 H 3.466033 4.490314 5.710143 6.129018 5.425073 46 H 3.341350 3.693093 4.797934 5.510389 5.281690 47 H 4.030022 4.760404 5.691276 6.022914 5.463811 48 H 2.684619 3.214278 3.975759 4.304623 3.919467 31 32 33 34 35 31 C 0.000000 32 H 6.478381 0.000000 33 H 3.043899 4.167445 0.000000 34 H 4.450258 4.861945 4.851596 0.000000 35 H 2.821429 7.141196 4.800964 3.538612 0.000000 36 H 7.849391 8.732275 8.573183 5.297232 5.226289 37 H 9.144953 8.350979 9.286458 5.692229 6.842747 38 H 11.039543 9.045758 10.877591 7.055867 8.965061 39 H 9.438881 7.172370 9.364338 4.994317 8.083599 40 H 7.124841 6.295313 7.463752 2.746038 5.624414 41 H 3.373393 5.179417 4.030166 3.191443 4.534347 42 H 3.394538 7.931545 4.656351 6.953831 6.063529 43 H 2.135925 8.004508 4.045230 6.574022 4.562385 44 H 2.793726 5.177806 2.739602 3.623334 2.602759 45 H 4.102852 4.600611 3.820595 2.524058 3.065578 46 H 4.280472 7.318522 6.165923 2.697484 3.063262 47 H 4.465690 8.553274 6.812661 3.957083 2.528877 48 H 3.114181 7.831491 5.680798 3.791704 2.480246 36 37 38 39 40 36 H 0.000000 37 H 2.317147 0.000000 38 H 4.726817 2.461834 0.000000 39 H 6.313642 4.961179 4.304434 0.000000 40 H 4.768516 4.301876 4.961565 2.477193 0.000000 41 H 8.273616 8.881316 10.163074 7.390558 5.495512 42 H 11.117513 12.276651 13.954788 11.624520 9.541402 43 H 9.708804 11.156291 13.127249 11.552086 9.245122 44 H 6.014426 7.080882 9.019203 8.232773 6.046780 45 H 4.819562 5.503805 7.300419 6.585319 4.514254 46 H 5.847147 6.912959 8.486571 6.394228 4.059064 47 H 5.423664 7.010784 8.907464 7.566551 5.176759 48 H 6.739572 8.146672 9.955332 8.099967 5.714582 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960190 2.535916 0.000000 44 H 4.464170 5.954514 4.501021 0.000000 45 H 4.570534 7.184636 6.069117 1.775150 0.000000 46 H 3.531454 6.473051 6.116029 4.770347 4.395211 47 H 4.927668 6.944871 6.045169 4.950745 4.850763 48 H 3.565323 5.207892 4.621229 4.449635 4.754605 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773161 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319808 0.0727031 0.0650477 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2313380860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1726988481 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000172 -0.000220 0.000275 Rot= 1.000000 0.000009 0.000000 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000581 -0.000000131 2 9 0.000000257 -0.000000608 -0.000000439 3 9 0.000000538 0.000000385 0.000000347 4 8 0.000000383 0.000000222 -0.000001073 5 7 0.000000836 -0.000001395 0.000001140 6 7 -0.000001977 0.000000554 -0.000000496 7 7 0.000000193 -0.000000041 0.000000811 8 7 0.000000795 0.000000062 0.000000419 9 7 -0.000000105 0.000000551 0.000000326 10 6 -0.000000674 0.000001178 -0.000000385 11 6 -0.000000988 0.000000748 0.000000193 12 6 -0.000000134 0.000000890 0.000000227 13 6 -0.000000022 0.000000348 -0.000000569 14 6 0.000000573 0.000000302 -0.000000150 15 6 0.000000669 -0.000000134 0.000000125 16 6 -0.000001042 -0.000000788 -0.000001019 17 6 -0.000000202 -0.000000192 -0.000000707 18 6 -0.000000920 -0.000000855 0.000000046 19 6 -0.000000842 0.000000414 -0.000000146 20 6 0.000000014 -0.000000101 0.000000109 21 6 -0.000000254 -0.000000251 0.000000188 22 6 0.000000056 -0.000000110 0.000000010 23 6 0.000000473 -0.000000001 0.000000175 24 6 -0.000000046 0.000000208 0.000000735 25 6 0.000000427 -0.000000125 0.000000361 26 6 -0.000000287 0.000000256 0.000000393 27 6 0.000000843 -0.000000005 -0.000000121 28 6 0.000000535 0.000000406 -0.000000120 29 6 -0.000000258 -0.000000043 0.000000470 30 6 0.000000386 -0.000000142 -0.000000184 31 6 0.000000097 0.000000342 -0.000000511 32 1 -0.000000502 0.000000510 0.000000538 33 1 -0.000000187 0.000000189 0.000000142 34 1 0.000000326 -0.000000530 0.000001467 35 1 -0.000000153 -0.000000626 -0.000000335 36 1 -0.000000166 -0.000000299 -0.000000666 37 1 -0.000000531 -0.000000218 -0.000000172 38 1 -0.000000535 0.000000009 -0.000000128 39 1 -0.000000048 0.000000476 0.000000234 40 1 0.000000217 0.000000236 -0.000000189 41 1 0.000000298 0.000000278 0.000000086 42 1 0.000000456 0.000000165 0.000000069 43 1 0.000000311 -0.000000288 -0.000000163 44 1 -0.000000122 -0.000000641 -0.000000013 45 1 -0.000000458 0.000000230 0.000000075 46 1 0.000000520 -0.000000227 -0.000000259 47 1 0.000000232 -0.000000633 -0.000000373 48 1 0.000000458 -0.000000125 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001659 RMS 0.000000268 Search for a local minimum. Step number 84 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 DE= -3.97D-08 DEPred=-4.00D-08 R= 9.91D-01 Trust test= 9.91D-01 RLast= 2.79D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 0 0 0 Eigenvalues --- 0.00085 0.00145 0.00242 0.00311 0.00377 Eigenvalues --- 0.00755 0.00856 0.00979 0.01372 0.01526 Eigenvalues --- 0.01690 0.01770 0.01834 0.01980 0.01991 Eigenvalues --- 0.02029 0.02082 0.02095 0.02111 0.02129 Eigenvalues --- 0.02150 0.02151 0.02169 0.02187 0.02192 Eigenvalues --- 0.02202 0.02245 0.02270 0.02302 0.02414 Eigenvalues --- 0.02496 0.03190 0.03351 0.03865 0.04490 Eigenvalues --- 0.04746 0.05122 0.05270 0.05404 0.05532 Eigenvalues --- 0.05573 0.05669 0.06176 0.06392 0.07157 Eigenvalues --- 0.07444 0.07603 0.08246 0.09844 0.11254 Eigenvalues --- 0.12475 0.12969 0.14662 0.14878 0.14918 Eigenvalues --- 0.15525 0.15593 0.15840 0.15926 0.15964 Eigenvalues --- 0.16016 0.16068 0.16164 0.16470 0.17015 Eigenvalues --- 0.17551 0.17736 0.19229 0.20249 0.20304 Eigenvalues --- 0.21765 0.21886 0.22128 0.22336 0.23031 Eigenvalues --- 0.23141 0.23589 0.23779 0.24353 0.24689 Eigenvalues --- 0.24864 0.25137 0.25299 0.25319 0.25809 Eigenvalues --- 0.27398 0.27916 0.28498 0.28866 0.29804 Eigenvalues --- 0.30789 0.31449 0.32009 0.33199 0.34110 Eigenvalues --- 0.34211 0.34370 0.34755 0.34848 0.35010 Eigenvalues --- 0.35126 0.35381 0.35434 0.35504 0.35661 Eigenvalues --- 0.35729 0.36111 0.36189 0.36324 0.37044 Eigenvalues --- 0.37473 0.38262 0.38563 0.39555 0.40775 Eigenvalues --- 0.41143 0.43103 0.43690 0.44830 0.45039 Eigenvalues --- 0.45345 0.45793 0.46332 0.47041 0.47379 Eigenvalues --- 0.48021 0.48372 0.48694 0.49173 0.50268 Eigenvalues --- 0.51174 0.53546 0.54041 0.54643 0.56523 Eigenvalues --- 0.59202 0.61890 1.23601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-5.98166267D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.06649 -0.06649 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013642 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 -0.00000 0.00000 -0.00001 -0.00001 3.31650 R2 3.26913 -0.00000 0.00000 -0.00001 -0.00001 3.26912 R3 2.58101 -0.00000 0.00000 -0.00000 -0.00000 2.58100 R4 2.54679 -0.00000 -0.00000 0.00000 0.00000 2.54679 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66330 R6 1.84283 0.00000 -0.00001 0.00001 0.00001 1.84283 R7 2.57170 -0.00000 -0.00001 -0.00001 -0.00001 2.57169 R8 2.55923 0.00000 0.00000 -0.00000 -0.00000 2.55923 R9 2.73528 -0.00000 0.00000 -0.00000 -0.00000 2.73527 R10 2.50378 0.00000 0.00000 -0.00001 -0.00000 2.50377 R11 2.57882 -0.00000 -0.00000 0.00001 0.00000 2.57882 R12 2.49798 0.00000 -0.00000 0.00000 0.00000 2.49798 R13 2.46453 0.00000 0.00000 -0.00000 0.00000 2.46453 R14 2.61744 0.00000 0.00000 0.00000 0.00000 2.61745 R15 2.19855 -0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.04304 0.00000 -0.00000 0.00000 0.00000 2.04304 R17 2.04236 -0.00000 -0.00000 0.00000 0.00000 2.04236 R18 2.94968 0.00000 0.00001 0.00001 0.00001 2.94969 R19 2.06194 -0.00000 -0.00000 -0.00000 -0.00000 2.06193 R20 2.06027 0.00000 0.00000 -0.00000 -0.00000 2.06026 R21 2.97288 0.00000 -0.00000 -0.00000 -0.00000 2.97288 R22 2.88789 0.00000 0.00000 0.00000 0.00001 2.88789 R23 2.91134 0.00000 0.00000 0.00001 0.00001 2.91135 R24 2.84912 0.00000 0.00000 -0.00001 -0.00000 2.84912 R25 2.06485 0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06298 0.00000 -0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 -0.00000 0.00000 0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59527 -0.00000 0.00000 -0.00001 -0.00001 2.59526 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78246 0.00000 0.00000 -0.00000 -0.00000 2.78246 R32 2.70747 -0.00000 0.00000 -0.00001 -0.00001 2.70747 R33 2.65633 0.00000 -0.00000 -0.00000 -0.00000 2.65632 R34 2.65555 0.00000 0.00000 -0.00000 -0.00000 2.65555 R35 2.62256 0.00000 0.00000 -0.00000 -0.00000 2.62256 R36 2.05030 0.00000 -0.00000 0.00000 0.00000 2.05030 R37 2.65600 -0.00000 0.00000 -0.00000 -0.00000 2.65600 R38 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R39 2.65394 -0.00000 0.00000 -0.00001 -0.00001 2.65394 R40 2.62461 -0.00000 0.00000 -0.00000 -0.00000 2.62461 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.04752 0.00000 -0.00000 -0.00000 -0.00000 2.04752 R43 2.64181 0.00000 -0.00000 0.00000 0.00000 2.64181 R44 2.64240 0.00000 -0.00000 0.00000 0.00000 2.64240 R45 2.62593 0.00000 0.00000 -0.00000 0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62609 R48 2.63539 -0.00000 0.00000 -0.00000 -0.00000 2.63539 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 -0.00000 -0.00000 1.55631 A2 1.86805 0.00000 -0.00001 0.00001 0.00001 1.86805 A3 1.91204 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10197 0.00000 0.00001 -0.00000 0.00001 2.10198 A5 2.26482 -0.00000 -0.00001 0.00000 -0.00001 2.26481 A6 1.78299 0.00000 -0.00000 -0.00000 -0.00000 1.78299 A7 1.78651 -0.00000 0.00000 -0.00001 -0.00001 1.78650 A8 1.96732 -0.00000 -0.00000 -0.00000 -0.00000 1.96732 A9 2.01421 0.00000 -0.00000 0.00000 0.00000 2.01421 A10 2.12105 -0.00000 -0.00000 0.00000 0.00000 2.12106 A11 2.14790 -0.00000 0.00000 -0.00001 -0.00001 2.14789 A12 1.92894 -0.00000 -0.00000 0.00000 -0.00000 1.92894 A13 2.14231 0.00000 -0.00000 0.00001 0.00000 2.14232 A14 2.21194 -0.00000 0.00001 -0.00001 -0.00000 2.21193 A15 1.95501 -0.00000 0.00001 -0.00001 -0.00000 1.95501 A16 1.90907 0.00000 -0.00000 -0.00000 -0.00001 1.90906 A17 1.85698 -0.00000 0.00000 0.00001 0.00001 1.85700 A18 1.92398 -0.00000 -0.00000 -0.00001 -0.00001 1.92396 A19 1.91582 0.00000 -0.00001 0.00002 0.00001 1.91583 A20 1.90124 -0.00000 0.00000 -0.00000 -0.00000 1.90123 A21 1.91836 0.00000 0.00000 0.00001 0.00001 1.91837 A22 1.92504 -0.00000 -0.00001 -0.00000 -0.00001 1.92504 A23 1.86778 0.00000 -0.00000 -0.00000 -0.00000 1.86778 A24 1.91640 0.00000 0.00000 0.00001 0.00001 1.91641 A25 1.90705 -0.00000 -0.00000 -0.00001 -0.00001 1.90703 A26 1.92862 -0.00000 0.00001 -0.00001 0.00000 1.92863 A27 1.93803 0.00000 -0.00000 0.00001 0.00000 1.93804 A28 1.92629 0.00000 -0.00000 0.00002 0.00001 1.92631 A29 1.88476 -0.00000 0.00000 0.00000 0.00000 1.88476 A30 1.91501 -0.00000 0.00001 -0.00001 -0.00001 1.91501 A31 1.90622 -0.00000 0.00000 -0.00001 -0.00001 1.90622 A32 1.89262 -0.00000 -0.00000 -0.00001 -0.00001 1.89261 A33 1.91513 0.00000 -0.00000 0.00001 0.00001 1.91514 A34 1.93021 0.00000 -0.00000 0.00000 0.00000 1.93021 A35 1.92716 -0.00000 -0.00000 0.00000 -0.00000 1.92716 A36 1.90211 -0.00000 0.00000 -0.00000 -0.00000 1.90211 A37 1.89434 -0.00000 0.00000 -0.00000 -0.00000 1.89434 A38 1.89425 -0.00000 0.00000 -0.00001 -0.00000 1.89424 A39 1.98098 -0.00000 0.00000 0.00000 0.00000 1.98098 A40 2.13903 -0.00000 0.00000 -0.00001 -0.00001 2.13902 A41 2.16314 0.00000 -0.00000 0.00001 0.00001 2.16315 A42 1.93167 0.00000 -0.00000 0.00001 0.00001 1.93168 A43 2.11000 -0.00000 0.00000 -0.00001 -0.00001 2.10999 A44 2.24122 0.00000 -0.00000 0.00000 0.00000 2.24122 A45 1.98841 -0.00000 0.00000 -0.00001 -0.00001 1.98840 A46 2.08392 -0.00000 -0.00000 0.00000 -0.00000 2.08392 A47 2.21080 0.00000 0.00000 0.00001 0.00001 2.21081 A48 2.11830 0.00000 0.00000 -0.00000 -0.00000 2.11830 A49 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A50 2.07144 -0.00000 -0.00000 -0.00000 -0.00000 2.07144 A51 2.11038 -0.00000 0.00000 -0.00000 0.00000 2.11038 A52 2.09641 0.00000 -0.00000 0.00000 0.00000 2.09641 A53 2.07621 0.00000 -0.00000 -0.00000 -0.00000 2.07621 A54 2.09354 0.00000 -0.00000 0.00000 0.00000 2.09354 A55 2.10118 -0.00000 0.00000 -0.00001 -0.00000 2.10117 A56 2.08843 0.00000 -0.00000 0.00000 0.00000 2.08843 A57 2.09616 0.00000 -0.00000 0.00000 -0.00000 2.09616 A58 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09973 A59 2.08730 0.00000 0.00000 -0.00000 -0.00000 2.08730 A60 2.09484 0.00000 -0.00000 0.00000 0.00000 2.09484 A61 2.08867 0.00000 -0.00000 0.00000 0.00000 2.08868 A62 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A64 2.08068 -0.00000 -0.00000 -0.00000 -0.00000 2.08068 A65 2.09367 0.00000 -0.00000 0.00000 0.00000 2.09367 A66 2.10449 0.00000 -0.00000 0.00001 0.00000 2.10450 A67 2.13486 -0.00000 0.00000 -0.00000 -0.00000 2.13486 A68 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 A69 2.09294 -0.00000 -0.00000 -0.00000 -0.00000 2.09294 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07176 -0.00000 0.00000 -0.00000 0.00000 2.07176 A73 2.07451 0.00000 -0.00000 0.00000 -0.00000 2.07451 A74 2.13692 -0.00000 -0.00000 0.00000 0.00000 2.13692 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 -0.00000 0.00000 -0.00000 2.09442 A77 2.12499 -0.00000 0.00000 -0.00000 0.00000 2.12499 A78 2.07922 -0.00000 -0.00000 -0.00000 -0.00000 2.07922 A79 2.12564 -0.00000 0.00000 -0.00000 0.00000 2.12564 A80 2.07833 0.00000 -0.00000 0.00000 0.00000 2.07833 A81 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A82 2.05062 0.00000 -0.00000 0.00000 0.00000 2.05062 A83 2.15023 0.00000 0.00000 0.00000 0.00000 2.15023 A84 3.13962 0.00000 -0.00000 0.00000 0.00000 3.13962 A85 3.14452 -0.00000 -0.00000 -0.00001 -0.00001 3.14451 D1 -0.00038 -0.00000 -0.00000 -0.00001 -0.00002 -0.00039 D2 3.13233 0.00000 -0.00000 -0.00001 -0.00001 3.13232 D3 0.00741 -0.00000 0.00000 0.00000 0.00000 0.00742 D4 -3.11018 -0.00000 0.00001 -0.00002 -0.00001 -3.11019 D5 1.16546 0.00000 -0.00005 -0.00001 -0.00006 1.16540 D6 -0.95002 -0.00000 -0.00005 -0.00002 -0.00007 -0.95010 D7 -3.04870 -0.00000 -0.00006 -0.00001 -0.00007 -3.04878 D8 0.01090 -0.00000 0.00001 -0.00001 -0.00001 0.01089 D9 3.06181 -0.00000 -0.00000 0.00003 0.00002 3.06184 D10 -0.01326 0.00000 -0.00000 0.00002 0.00001 -0.01324 D11 3.12866 0.00000 0.00000 -0.00000 -0.00000 3.12866 D12 -3.05310 0.00000 0.00000 -0.00003 -0.00003 -3.05313 D13 0.08882 -0.00000 0.00001 -0.00005 -0.00004 0.08878 D14 -1.58485 -0.00000 0.00005 -0.00001 0.00004 -1.58481 D15 2.55979 -0.00000 0.00005 0.00001 0.00006 2.55986 D16 0.50869 0.00000 0.00005 0.00002 0.00006 0.50875 D17 1.44550 -0.00000 0.00004 0.00004 0.00008 1.44558 D18 -0.69304 0.00000 0.00004 0.00006 0.00010 -0.69294 D19 -2.74415 0.00000 0.00004 0.00007 0.00010 -2.74404 D20 -0.00549 0.00000 -0.00001 0.00001 0.00000 -0.00549 D21 3.12873 0.00000 -0.00000 0.00000 0.00000 3.12873 D22 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D23 -3.13618 0.00000 0.00000 0.00000 0.00000 -3.13618 D24 0.00909 -0.00000 0.00000 -0.00001 -0.00001 0.00908 D25 -3.13284 -0.00000 -0.00000 0.00001 0.00000 -3.13284 D26 -0.00681 0.00000 0.00000 0.00002 0.00002 -0.00678 D27 -3.13937 0.00000 0.00000 0.00001 0.00002 -3.13936 D28 0.01286 -0.00000 -0.00000 -0.00002 -0.00002 0.01284 D29 -3.13896 0.00000 -0.00000 0.00000 0.00000 -3.13896 D30 0.90718 0.00000 -0.00001 0.00004 0.00003 0.90721 D31 3.02784 0.00000 -0.00002 0.00005 0.00003 3.02787 D32 -1.13749 -0.00000 -0.00001 0.00004 0.00003 -1.13745 D33 3.03722 0.00000 -0.00001 0.00002 0.00001 3.03723 D34 -1.12531 0.00000 -0.00002 0.00003 0.00001 -1.12530 D35 0.99255 0.00000 -0.00001 0.00002 0.00001 0.99257 D36 -1.15163 -0.00000 -0.00001 0.00002 0.00001 -1.15163 D37 0.96903 0.00000 -0.00002 0.00003 0.00001 0.96903 D38 3.08689 -0.00000 -0.00001 0.00002 0.00001 3.08690 D39 -1.01873 0.00000 0.00000 -0.00000 0.00000 -1.01873 D40 1.10890 0.00000 0.00001 -0.00000 0.00000 1.10891 D41 -3.10820 0.00000 0.00000 -0.00000 0.00000 -3.10819 D42 -3.13538 -0.00000 0.00001 -0.00002 -0.00001 -3.13539 D43 -1.00774 -0.00000 0.00001 -0.00002 -0.00001 -1.00775 D44 1.05834 -0.00000 0.00001 -0.00001 -0.00001 1.05833 D45 1.04294 0.00000 0.00001 -0.00001 -0.00000 1.04294 D46 -3.11260 0.00000 0.00001 -0.00001 0.00000 -3.11260 D47 -1.04652 0.00000 0.00000 -0.00000 0.00000 -1.04652 D48 -0.03471 -0.00000 -0.00001 0.00000 -0.00000 -0.03472 D49 -3.14029 -0.00000 -0.00000 0.00000 0.00000 -3.14029 D50 2.04164 0.00000 -0.00001 0.00001 -0.00000 2.04164 D51 -1.06393 -0.00000 -0.00000 0.00000 0.00000 -1.06393 D52 -2.13111 0.00000 -0.00000 0.00001 0.00000 -2.13110 D53 1.04651 0.00000 0.00000 0.00001 0.00001 1.04651 D54 0.99664 0.00000 0.00002 -0.00007 -0.00005 0.99659 D55 3.09556 0.00000 0.00003 -0.00007 -0.00005 3.09551 D56 -1.09073 0.00000 0.00003 -0.00008 -0.00005 -1.09078 D57 -1.13756 -0.00000 0.00003 -0.00009 -0.00006 -1.13763 D58 0.96135 -0.00000 0.00003 -0.00009 -0.00006 0.96129 D59 3.05826 -0.00000 0.00003 -0.00009 -0.00007 3.05819 D60 3.07325 0.00000 0.00002 -0.00007 -0.00005 3.07320 D61 -1.11102 0.00000 0.00003 -0.00007 -0.00004 -1.11106 D62 0.98589 0.00000 0.00003 -0.00008 -0.00005 0.98584 D63 2.35593 -0.00000 0.00001 0.00008 0.00009 2.35602 D64 -0.79548 -0.00000 0.00001 0.00008 0.00010 -0.79538 D65 -1.78608 0.00000 0.00001 0.00009 0.00010 -1.78598 D66 1.34569 0.00000 0.00001 0.00010 0.00011 1.34580 D67 0.29467 -0.00000 0.00001 0.00007 0.00008 0.29475 D68 -2.85675 -0.00000 0.00001 0.00008 0.00009 -2.85666 D69 -0.01286 0.00000 -0.00000 0.00001 0.00001 -0.01285 D70 3.13984 -0.00000 -0.00000 -0.00001 -0.00001 3.13983 D71 3.10245 0.00000 -0.00001 0.00003 0.00003 3.10247 D72 -0.02803 -0.00000 -0.00001 0.00001 0.00000 -0.02803 D73 2.88347 -0.00000 0.00002 0.00009 0.00011 2.88359 D74 -0.25868 -0.00000 0.00003 0.00008 0.00011 -0.25857 D75 -0.26978 0.00000 0.00002 0.00011 0.00014 -0.26964 D76 2.87125 0.00000 0.00003 0.00011 0.00014 2.87139 D77 3.12911 0.00000 0.00000 0.00000 0.00001 3.12911 D78 -0.03346 0.00000 0.00001 0.00001 0.00002 -0.03345 D79 -0.01193 0.00000 0.00000 0.00000 0.00001 -0.01192 D80 3.10869 -0.00000 0.00000 0.00001 0.00002 3.10870 D81 -3.13227 -0.00000 -0.00001 -0.00000 -0.00001 -3.13228 D82 0.00290 -0.00000 -0.00001 0.00000 -0.00000 0.00290 D83 0.00877 -0.00000 -0.00000 -0.00000 -0.00001 0.00876 D84 -3.13924 0.00000 -0.00000 -0.00000 -0.00001 -3.13924 D85 0.00640 -0.00000 -0.00000 -0.00000 -0.00000 0.00639 D86 3.13809 -0.00000 -0.00000 0.00001 0.00001 3.13810 D87 -3.11446 0.00000 -0.00000 -0.00001 -0.00001 -3.11447 D88 0.01724 0.00000 -0.00000 -0.00000 -0.00000 0.01724 D89 3.14122 -0.00000 -0.00000 0.00000 -0.00000 3.14122 D90 0.00244 0.00000 -0.00000 0.00000 -0.00000 0.00244 D91 0.00945 -0.00000 -0.00000 -0.00001 -0.00001 0.00944 D92 -3.12933 0.00000 -0.00000 -0.00001 -0.00001 -3.12934 D93 3.13886 0.00000 0.00000 -0.00000 0.00000 3.13886 D94 -0.00081 0.00000 0.00000 -0.00001 -0.00000 -0.00082 D95 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00555 D96 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D97 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D98 -3.13527 -0.00000 0.00000 -0.00000 0.00000 -3.13527 D99 3.13952 0.00000 0.00000 0.00001 0.00001 3.13953 D100 0.00440 -0.00000 0.00000 0.00000 0.00000 0.00440 D101 -3.10853 -0.00000 0.00001 -0.00001 -0.00000 -3.10853 D102 0.02069 0.00000 0.00001 -0.00000 0.00000 0.02069 D103 -0.00112 0.00000 0.00000 -0.00001 -0.00001 -0.00113 D104 3.12810 0.00000 0.00000 -0.00000 -0.00000 3.12810 D105 -0.02575 -0.00000 -0.00000 -0.00002 -0.00002 -0.02577 D106 3.10602 0.00000 -0.00001 0.00002 0.00001 3.10603 D107 -3.13251 -0.00000 0.00000 -0.00002 -0.00002 -3.13253 D108 -0.00074 0.00000 -0.00001 0.00002 0.00001 -0.00073 D109 -3.14114 -0.00000 -0.00000 0.00001 0.00001 -3.14114 D110 0.00229 -0.00000 0.00000 -0.00000 0.00000 0.00229 D111 0.01289 -0.00000 0.00000 -0.00000 -0.00000 0.01289 D112 -3.12685 -0.00000 0.00001 -0.00001 -0.00001 -3.12686 D113 -3.14127 0.00000 -0.00000 0.00001 0.00000 -3.14126 D114 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D115 -0.00152 0.00000 -0.00001 0.00001 0.00001 -0.00151 D116 3.13813 0.00000 -0.00000 0.00000 -0.00000 3.13813 D117 -0.00035 -0.00000 0.00000 -0.00001 -0.00001 -0.00036 D118 3.14122 -0.00000 0.00000 -0.00000 0.00000 3.14123 D119 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D120 0.00161 0.00000 0.00000 0.00001 0.00001 0.00162 D121 3.13343 0.00000 -0.00000 0.00003 0.00002 3.13346 D122 0.00150 -0.00000 0.00001 -0.00001 -0.00000 0.00149 D123 -0.00815 0.00000 -0.00000 0.00002 0.00002 -0.00813 D124 -3.14008 -0.00000 0.00000 -0.00001 -0.00001 -3.14009 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000790 0.000006 NO RMS Displacement 0.000136 0.000004 NO Predicted change in Energy=-1.344596D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012874 7.924239 6.660092 2 9 0 -2.047319 10.794632 2.836805 3 9 0 2.376502 9.523793 -0.064654 4 8 0 1.081035 8.394949 4.428849 5 7 0 1.118352 11.148926 5.103231 6 7 0 2.119267 10.854233 5.976911 7 7 0 2.779841 12.463086 4.512527 8 7 0 -0.512585 7.355243 6.483331 9 7 0 3.788998 4.320142 12.032185 10 6 0 3.084791 11.670494 5.580745 11 6 0 1.538782 12.101048 4.236749 12 6 0 -0.117517 10.395709 5.122947 13 6 0 -0.068492 9.165811 4.163060 14 6 0 -1.364883 8.293866 4.347405 15 6 0 -1.341964 7.065319 3.418077 16 6 0 -1.496086 7.845162 5.780783 17 6 0 -2.219019 7.247801 8.040288 18 6 0 -0.892259 7.016328 7.771535 19 6 0 2.999904 4.781470 11.312423 20 6 0 0.106375 6.451574 8.694457 21 6 0 -0.134472 6.377905 10.077375 22 6 0 0.807416 5.830286 10.936991 23 6 0 2.025052 5.347039 10.427825 24 6 0 2.280178 5.425479 9.049019 25 6 0 1.329708 5.971889 8.196354 26 6 0 0.045848 9.656479 2.720289 27 6 0 1.172518 9.349247 1.951789 28 6 0 1.280164 9.835477 0.654509 29 6 0 0.300874 10.632017 0.073398 30 6 0 -0.828020 10.946967 0.829232 31 6 0 -0.932494 10.457582 2.123366 32 1 0 4.041371 11.700698 6.083621 33 1 0 0.914532 12.485614 3.442718 34 1 0 0.968428 8.011523 5.318395 35 1 0 -2.228176 8.916186 4.099679 36 1 0 -2.765693 7.040753 8.948151 37 1 0 -1.058154 6.769246 10.490688 38 1 0 0.614030 5.780674 12.003011 39 1 0 3.220761 5.056055 8.655172 40 1 0 1.525246 6.026500 7.132043 41 1 0 1.961809 8.743089 2.375020 42 1 0 0.426942 10.992484 -0.940732 43 1 0 -1.626486 11.563919 0.433227 44 1 0 -0.946089 11.052332 4.852992 45 1 0 -0.254981 10.056670 6.149977 46 1 0 -0.445020 6.473770 3.611272 47 1 0 -2.223133 6.440159 3.585320 48 1 0 -1.332370 7.379145 2.371513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877395 0.000000 3 F 8.765054 5.440927 0.000000 4 O 4.686161 4.252021 4.810831 0.000000 5 N 5.467125 3.909436 5.561568 2.835590 0.000000 6 N 5.948990 5.217687 6.191668 3.085855 1.360879 7 N 7.666076 5.375245 5.454605 4.409385 2.199203 8 N 2.570301 5.242324 7.478338 2.800269 4.353925 9 N 9.386925 12.670306 13.244118 9.041451 10.088361 10 C 7.237468 5.885142 6.081162 4.008877 2.089721 11 C 6.635956 4.065303 5.083905 3.739198 1.354286 12 C 4.105372 3.018232 5.821647 2.433380 1.447444 13 C 4.055374 2.885787 4.896909 1.409356 2.495048 14 C 2.863743 3.000244 5.914131 2.449360 3.858639 15 C 3.747045 3.839685 5.656899 2.942873 5.056554 16 C 1.755017 4.203599 7.209985 2.961679 4.267226 17 C 1.729946 6.299661 9.591092 5.024818 5.914653 18 C 2.560589 6.321496 8.853137 4.119227 5.314204 19 C 8.226462 11.552865 12.341643 8.007676 9.090588 20 C 4.004635 7.603463 9.555838 4.787701 5.998842 21 C 4.728020 8.694385 10.911571 6.119785 7.005306 22 C 6.105008 9.920044 11.710689 7.000591 7.900466 23 C 6.798417 10.192354 11.298714 6.794751 7.926872 24 C 6.321960 9.281522 9.993223 5.621536 7.048186 25 C 5.002978 7.961654 9.052958 4.486329 6.034384 26 C 5.280009 2.385439 3.633932 2.362678 3.009332 27 C 6.458814 3.638646 2.355013 2.656103 3.629514 28 C 7.625618 4.093231 1.347701 4.044802 4.641386 29 C 7.854778 3.629996 2.357000 4.958132 5.121981 30 C 6.921663 2.353773 3.618483 4.807757 4.700662 31 C 5.597116 1.365809 4.075395 3.691071 3.682869 32 H 8.022241 6.959520 6.731418 4.736015 3.132037 33 H 6.825113 3.463974 4.817821 4.211142 2.141398 34 H 4.202207 4.795698 5.766008 0.975186 3.148343 35 H 2.855771 2.270709 6.238102 3.366143 4.146263 36 H 2.465128 7.208066 10.669504 6.087302 6.837126 37 H 4.452910 8.704259 11.436768 6.630606 7.276226 38 H 6.804123 10.781553 12.757186 8.026235 8.756679 39 H 7.145980 9.723031 9.834065 5.795555 7.359313 40 H 4.941527 7.344888 8.046623 3.621344 5.524571 41 H 6.616633 4.527160 2.594895 2.261676 3.733980 42 H 8.889263 4.520055 2.593327 6.000619 6.085394 43 H 7.344603 2.558532 4.520388 5.773909 5.432798 44 H 4.161992 2.311737 6.128563 3.369096 2.081794 45 H 3.523274 3.838512 6.769808 2.740170 2.043219 46 H 4.241820 4.673009 5.547618 2.586157 5.150452 47 H 3.504341 4.421835 6.632326 3.930683 5.970097 48 H 4.638226 3.520398 4.928504 3.330017 5.261138 6 7 8 9 10 6 N 0.000000 7 N 2.273584 0.000000 8 N 4.407498 6.388599 0.000000 9 N 9.063591 11.129743 7.648872 0.000000 10 C 1.324940 1.364655 5.690094 9.805339 0.000000 11 C 2.218034 1.321875 5.637190 11.241655 2.093286 12 C 2.437765 3.611279 3.354275 9.995546 3.476985 13 C 3.305618 4.371172 2.976413 10.014183 4.269245 14 C 4.620613 5.881190 2.483869 10.070195 5.720344 15 C 5.734424 6.879170 3.188684 10.395462 6.743955 16 C 4.707840 6.420066 1.304174 8.912795 5.971400 17 C 6.007046 8.039459 2.312483 7.784774 7.330755 18 C 5.198027 7.332982 1.385094 6.880169 6.502134 19 C 8.131522 10.261297 6.502462 1.163422 8.962030 20 C 5.551594 7.795783 2.467551 5.407878 6.767813 21 C 6.475389 8.745866 3.743703 4.842446 7.654727 22 C 7.180765 9.442364 4.889068 3.517075 8.245232 23 C 7.081575 9.284319 5.102110 2.596150 8.037619 24 C 6.239801 8.387928 4.255146 3.521021 7.188640 25 C 5.420942 7.603229 2.870916 4.846646 6.511208 26 C 4.042186 4.308582 4.446124 11.366577 4.633965 27 C 4.400333 4.340145 5.229771 11.565131 4.713204 28 C 5.483605 4.902822 6.583364 12.890488 5.558036 29 C 6.181213 5.404068 7.244737 13.964933 6.257754 30 C 5.932428 5.374193 6.705880 13.810787 6.197617 31 C 4.931571 4.848873 5.367507 12.575586 5.437205 32 H 2.102944 2.154304 6.307240 9.482706 1.081130 33 H 3.245755 2.150437 6.132105 12.194935 3.153665 34 H 3.136730 4.873094 1.995290 8.164367 4.235078 35 H 5.116668 6.150706 3.325897 10.966069 6.165013 36 H 6.872680 8.934729 3.354212 7.738021 8.185480 37 H 6.867118 9.104308 4.086557 5.645282 8.080456 38 H 8.020014 10.269017 5.849393 3.494915 9.057601 39 H 6.481145 8.498237 4.892957 3.502667 7.295300 40 H 4.999419 7.061551 2.517765 5.661063 6.057505 41 H 4.177959 4.367664 4.992691 10.777844 4.484134 42 H 7.122981 6.118565 8.320393 14.970643 7.074851 43 H 6.728057 6.071648 7.453689 14.708351 6.978856 44 H 3.270909 3.998587 4.063791 10.921732 4.142431 45 H 2.510600 4.205023 2.734080 9.157614 3.752669 46 H 5.600024 6.861770 3.005042 9.668340 6.583641 47 H 6.637785 7.884485 3.487379 10.582519 7.714413 48 H 6.081853 6.880456 4.192811 11.354052 6.944505 11 12 13 14 15 11 C 0.000000 12 C 2.537095 0.000000 13 C 3.347294 1.560908 0.000000 14 C 4.789379 2.564202 1.573181 0.000000 15 C 5.858967 3.936668 2.566865 1.540618 0.000000 16 C 5.450416 2.972961 2.529657 1.507688 2.492848 17 C 7.220941 4.778757 4.830779 3.932072 4.708223 18 C 6.652748 4.362965 4.280182 3.685125 4.376897 19 C 10.284759 8.918946 8.930335 8.938667 9.294540 20 C 7.337541 5.325600 5.284999 4.945251 5.505866 21 C 8.346680 6.378825 6.538799 6.165824 6.802708 22 C 9.206009 7.449947 7.601255 7.362796 7.917020 23 C 9.175104 7.630296 7.629760 7.559561 7.964035 24 C 8.262617 6.772457 6.586268 6.604490 6.893221 25 C 7.299916 5.577677 5.331375 5.240878 5.582594 26 C 3.241053 2.519110 1.528208 2.548408 3.021099 27 C 3.595498 3.579877 2.542337 3.645711 3.699858 28 C 4.246427 4.715328 3.818018 4.796908 4.710270 29 C 4.585189 5.072360 4.360221 5.148673 5.158210 30 C 4.306371 4.386877 3.855362 4.438998 4.693980 31 C 3.643429 3.108939 2.564279 3.132887 3.653956 32 H 3.135948 4.463434 5.196651 6.621822 7.587632 33 H 1.080770 2.873325 3.536428 4.856433 5.871285 34 H 4.268428 2.627131 1.934524 2.543006 3.137582 35 H 4.934786 2.773256 2.174986 1.092669 2.162328 36 H 8.144470 5.735918 5.889639 4.969852 5.710457 37 H 8.618814 6.545890 6.838262 6.337072 7.084493 38 H 10.055701 8.316790 8.566786 8.297020 8.898164 39 H 8.484307 7.220293 6.920141 7.075904 7.230682 40 H 6.729268 5.081842 4.605446 4.609555 4.805578 41 H 3.862755 3.821760 2.738230 3.893454 3.849389 42 H 5.410306 6.117253 5.443426 6.201416 6.127876 43 H 4.977370 5.063119 4.699991 5.107099 5.406263 44 H 2.766612 1.091128 2.192063 2.835514 4.255816 45 H 3.325283 1.090245 2.185462 2.754746 4.194400 46 H 5.999413 4.215925 2.773685 2.168130 1.091679 47 H 6.828032 4.737541 3.522135 2.180274 1.093277 48 H 5.832580 4.259803 2.828287 2.177596 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446392 0.000000 18 C 2.239345 1.373354 0.000000 19 C 7.758812 6.635271 5.716765 0.000000 20 C 3.605477 2.543496 1.472414 4.244467 0.000000 21 C 4.739994 3.041674 2.509726 3.728037 1.405666 22 C 5.996026 4.422618 3.783610 2.459261 2.430312 23 C 6.343031 5.227368 4.284053 1.432730 2.811741 24 C 5.549451 4.957941 3.771886 2.460843 2.429816 25 C 4.162841 3.774358 2.491678 3.730488 1.405257 26 C 3.876217 6.263685 5.776290 10.311010 6.779806 27 C 4.903562 7.279315 6.601156 10.574752 7.415979 28 C 6.160163 8.572636 7.957329 11.920219 8.801668 29 C 6.600748 9.015216 8.588253 12.954896 9.583141 30 C 5.880933 8.223019 7.978072 12.750045 9.107328 31 C 4.529799 6.853307 6.614051 11.494380 7.765732 32 H 6.754281 7.927757 7.009500 8.735029 7.060734 33 H 5.728126 7.641432 7.205293 11.208696 8.040120 34 H 2.513028 4.260493 3.235810 7.105527 3.817640 35 H 2.123478 4.279251 4.344728 9.821017 5.712830 36 H 3.505880 1.079785 2.212414 6.628442 2.942833 37 H 4.851040 2.753377 2.735391 4.592857 2.164137 38 H 6.887004 5.087416 4.658448 2.677259 3.413847 39 H 6.187881 5.896867 4.641165 2.680514 3.412977 40 H 3.776491 4.041783 2.689431 4.604378 2.152910 41 H 4.935842 7.197949 6.344272 9.831034 6.973447 42 H 7.666971 10.083773 9.667146 13.976288 10.656430 43 H 6.514792 8.766262 8.664320 13.629453 9.868475 44 H 3.383671 5.123833 4.980976 9.829487 6.085352 45 H 2.562697 3.914137 3.504177 8.066775 4.427378 46 H 2.773487 4.833464 4.219262 8.604598 5.113052 47 H 2.706046 4.527586 4.430303 9.473092 5.615159 48 H 3.444866 5.739200 5.430062 10.269196 6.550572 21 22 23 24 25 21 C 0.000000 22 C 1.387796 0.000000 23 C 2.418480 1.405495 0.000000 24 C 2.791983 2.428443 1.404404 0.000000 25 C 2.418040 2.793552 2.419382 1.388883 0.000000 26 C 8.056568 9.095820 9.049566 7.933878 6.723971 27 C 8.749986 9.656617 9.412103 8.184958 7.101116 28 C 10.136391 11.045112 10.780476 9.534984 8.474031 29 C 10.879640 11.888266 11.752359 10.563496 9.421131 30 C 10.338544 11.446479 11.473109 10.378470 9.147769 31 C 8.974791 10.105402 10.189641 9.143741 7.881636 32 H 7.856200 8.274987 7.956547 7.160570 6.681019 33 H 9.078723 10.023423 10.049092 9.118175 8.074531 34 H 5.151019 6.029291 5.858516 4.725026 3.545882 35 H 6.823439 8.092369 8.418682 7.550249 6.173344 36 H 2.939020 4.264718 5.292385 5.299066 4.298834 37 H 1.084972 2.135693 3.395995 3.876672 3.406117 38 H 2.150584 1.084554 2.158757 3.410027 3.878066 39 H 3.876536 3.410332 2.157936 1.084566 2.150662 40 H 3.398990 3.877037 3.402008 2.146147 1.083501 41 H 8.325549 9.117258 8.739842 7.459904 6.478197 42 H 11.958604 12.956595 12.793323 11.585385 10.464592 43 H 11.051264 12.211776 12.323771 11.277160 10.013791 44 H 7.057136 8.207289 8.512157 7.725084 6.493706 45 H 5.382592 6.473524 6.758636 6.023239 4.835735 46 H 6.474266 7.459814 7.337314 6.172091 4.942117 47 H 6.820056 7.975163 8.127845 7.152719 5.839827 48 H 7.862427 8.963541 8.961357 7.839414 6.557118 26 27 28 29 30 26 C 0.000000 27 C 1.397988 0.000000 28 C 2.413094 1.389584 0.000000 29 C 2.832445 2.435901 1.389667 0.000000 30 C 2.450531 2.795532 2.389640 1.394590 0.000000 31 C 1.398298 2.385146 2.727712 2.398748 1.387514 32 H 5.608479 5.552628 6.370131 7.159342 7.203311 33 H 3.046395 3.482273 3.864068 3.894190 3.497747 34 H 3.210481 3.628387 5.017551 5.901068 5.656557 35 H 2.760786 4.045454 5.002275 5.054811 4.096381 36 H 7.316628 8.353905 9.641781 10.052972 9.215744 37 H 8.362658 9.194841 10.565034 11.193208 10.528536 38 H 10.075397 10.680529 12.069535 12.882130 12.394492 39 H 8.152718 8.219620 9.519423 10.642554 10.599095 40 H 5.901604 6.164422 7.518432 8.516709 8.335123 41 H 2.150441 1.081449 2.148979 3.409430 3.876814 42 H 3.915765 3.409221 2.147428 1.083646 2.170201 43 H 3.415506 3.878818 3.388966 2.170861 1.083973 44 H 2.735099 3.975673 4.905528 4.957429 4.026871 45 H 3.466037 4.490321 5.710146 6.129014 5.425065 46 H 3.341323 3.693059 4.797894 5.510348 5.281660 47 H 4.030045 4.760427 5.691303 6.022947 5.463852 48 H 2.684656 3.214333 3.975803 4.304648 3.919484 31 32 33 34 35 31 C 0.000000 32 H 6.478294 0.000000 33 H 3.043864 4.167443 0.000000 34 H 4.450272 4.861950 4.851655 0.000000 35 H 2.821438 7.141202 4.800941 3.538639 0.000000 36 H 7.849397 8.732511 8.573236 5.297281 5.226266 37 H 9.145037 8.351444 9.286671 5.692355 6.842756 38 H 11.039592 9.046134 10.877736 7.055946 8.965056 39 H 9.438778 7.171999 9.364119 4.994185 8.083566 40 H 7.124733 6.294966 7.463528 2.745848 5.624384 41 H 3.373397 5.179358 4.030293 3.191465 4.534356 42 H 3.394537 7.931406 4.656373 6.953848 6.063531 43 H 2.135924 8.004390 4.045162 6.574037 4.562388 44 H 2.793702 5.177797 2.739541 3.623326 2.602758 45 H 4.102847 4.600638 3.820574 2.524061 3.065603 46 H 4.280451 7.318538 6.165960 2.697553 3.063263 47 H 4.465731 8.553291 6.812694 3.957119 2.528893 48 H 3.114202 7.831517 5.680852 3.791792 2.480226 36 37 38 39 40 36 H 0.000000 37 H 2.317073 0.000000 38 H 4.726785 2.461827 0.000000 39 H 6.313674 4.961174 4.304433 0.000000 40 H 4.768554 4.301875 4.961560 2.477188 0.000000 41 H 8.273649 8.881459 10.163200 7.390501 5.495426 42 H 11.117513 12.276751 13.954872 11.624457 9.541329 43 H 9.708797 11.156362 13.127289 11.551990 9.245028 44 H 6.014486 7.081031 9.019264 8.232530 6.046532 45 H 4.819669 5.504000 7.300502 6.585054 4.513970 46 H 5.847158 6.913003 8.486651 6.394435 4.059289 47 H 5.423563 7.010676 8.907409 7.566711 5.176939 48 H 6.739517 8.146667 9.955368 8.100131 5.714741 41 42 43 44 45 41 H 0.000000 42 H 4.290664 0.000000 43 H 4.960191 2.535916 0.000000 44 H 4.464170 5.954497 4.500998 0.000000 45 H 4.570552 7.184631 6.069106 1.775146 0.000000 46 H 3.531424 6.473008 6.115999 4.770342 4.395259 47 H 4.927682 6.944905 6.045212 4.950754 4.850797 48 H 3.565385 5.207913 4.621232 4.449635 4.754650 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773160 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319813 0.0727035 0.0650471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2304753076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1718361045 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000008 -0.000056 0.000067 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000480 -0.000001223 -0.000000542 2 9 0.000000074 0.000000540 -0.000000126 3 9 0.000000454 0.000000458 0.000000518 4 8 0.000001028 0.000000410 0.000002047 5 7 -0.000003739 0.000000289 -0.000000520 6 7 -0.000000039 -0.000001281 0.000001967 7 7 -0.000001376 -0.000001338 0.000002431 8 7 -0.000001051 -0.000002241 -0.000000022 9 7 -0.000001098 0.000000776 -0.000000470 10 6 0.000003723 0.000003331 -0.000000585 11 6 0.000000100 0.000001298 -0.000002141 12 6 -0.000000871 -0.000002174 -0.000002641 13 6 0.000001273 0.000000271 0.000000582 14 6 -0.000000133 -0.000000538 -0.000001881 15 6 0.000000042 0.000001104 -0.000000708 16 6 0.000002706 0.000002047 0.000000168 17 6 -0.000002574 -0.000000955 0.000002507 18 6 0.000001850 0.000001394 -0.000002032 19 6 0.000001860 -0.000000511 0.000002056 20 6 -0.000001215 -0.000000391 0.000000168 21 6 -0.000000982 0.000000231 -0.000000054 22 6 -0.000000932 -0.000000124 0.000000949 23 6 -0.000000309 0.000000050 0.000000762 24 6 0.000000989 0.000000086 -0.000000823 25 6 -0.000000414 0.000000625 -0.000000668 26 6 0.000000318 0.000000029 -0.000000200 27 6 -0.000000504 0.000000200 0.000000569 28 6 0.000000085 0.000000174 0.000000194 29 6 0.000001078 0.000000657 -0.000000049 30 6 0.000000482 -0.000000526 0.000000063 31 6 -0.000000043 -0.000002574 -0.000000416 32 1 -0.000001137 0.000000140 0.000000489 33 1 -0.000000072 -0.000000349 0.000001045 34 1 -0.000001274 0.000001890 -0.000003057 35 1 -0.000000252 -0.000000434 -0.000000688 36 1 -0.000000234 -0.000000585 -0.000000640 37 1 -0.000000096 -0.000000214 0.000000072 38 1 -0.000000149 -0.000000039 0.000000383 39 1 0.000000554 0.000000017 0.000000252 40 1 0.000000466 0.000000035 -0.000000337 41 1 0.000000209 0.000000263 0.000000552 42 1 0.000000190 0.000000053 0.000000283 43 1 -0.000000020 -0.000000018 -0.000000273 44 1 -0.000001084 0.000000109 0.000000168 45 1 0.000000221 -0.000000983 0.000000514 46 1 0.000000900 -0.000000064 0.000000597 47 1 0.000000745 0.000000067 -0.000000321 48 1 0.000000733 0.000000020 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003739 RMS 0.000001128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003400 RMS 0.000000750 Search for a local minimum. Step number 85 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 DE= 5.25D-10 DEPred=-1.34D-10 R=-3.90D+00 Trust test=-3.90D+00 RLast= 4.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 0 0 0 Eigenvalues --- 0.00144 0.00211 0.00219 0.00260 0.00380 Eigenvalues --- 0.00722 0.00852 0.00969 0.01412 0.01514 Eigenvalues --- 0.01706 0.01772 0.01805 0.01960 0.02005 Eigenvalues --- 0.02020 0.02082 0.02096 0.02110 0.02128 Eigenvalues --- 0.02149 0.02157 0.02178 0.02189 0.02199 Eigenvalues --- 0.02218 0.02247 0.02252 0.02309 0.02339 Eigenvalues --- 0.02481 0.03323 0.03455 0.03901 0.04587 Eigenvalues --- 0.04788 0.05171 0.05233 0.05364 0.05520 Eigenvalues --- 0.05569 0.05694 0.06189 0.06727 0.07167 Eigenvalues --- 0.07306 0.07687 0.08369 0.09802 0.11411 Eigenvalues --- 0.12687 0.13586 0.14711 0.14912 0.15183 Eigenvalues --- 0.15519 0.15640 0.15820 0.15903 0.15993 Eigenvalues --- 0.16023 0.16119 0.16124 0.16416 0.17596 Eigenvalues --- 0.18022 0.18953 0.19701 0.19920 0.20942 Eigenvalues --- 0.21814 0.21878 0.22133 0.22625 0.23066 Eigenvalues --- 0.23216 0.23708 0.23956 0.24146 0.24642 Eigenvalues --- 0.24967 0.25121 0.25154 0.25363 0.25987 Eigenvalues --- 0.27379 0.28043 0.28374 0.29140 0.29841 Eigenvalues --- 0.30941 0.31620 0.32091 0.33228 0.34119 Eigenvalues --- 0.34245 0.34369 0.34733 0.34815 0.34949 Eigenvalues --- 0.35237 0.35423 0.35437 0.35506 0.35613 Eigenvalues --- 0.35828 0.36020 0.36332 0.36631 0.37438 Eigenvalues --- 0.37514 0.38309 0.38770 0.39867 0.40619 Eigenvalues --- 0.41349 0.43082 0.44116 0.44723 0.44882 Eigenvalues --- 0.45155 0.46005 0.46487 0.47021 0.47114 Eigenvalues --- 0.47672 0.47985 0.48476 0.49453 0.50176 Eigenvalues --- 0.51456 0.53132 0.54219 0.54604 0.56616 Eigenvalues --- 0.59193 0.62388 1.23785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-4.66312044D-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: 0.12696 0.87304 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012490 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00000 0.00000 -0.00000 0.00000 3.31650 R2 3.26912 0.00000 0.00001 -0.00000 0.00000 3.26913 R3 2.58100 0.00000 0.00000 -0.00000 0.00000 2.58101 R4 2.54679 -0.00000 -0.00000 -0.00000 -0.00000 2.54678 R5 2.66330 -0.00000 -0.00000 0.00000 -0.00000 2.66329 R6 1.84283 -0.00000 -0.00001 0.00000 -0.00001 1.84283 R7 2.57169 0.00000 0.00001 -0.00000 0.00001 2.57170 R8 2.55923 0.00000 0.00000 0.00000 0.00000 2.55923 R9 2.73527 0.00000 0.00000 -0.00000 0.00000 2.73527 R10 2.50377 0.00000 0.00000 0.00000 0.00001 2.50378 R11 2.57882 -0.00000 -0.00000 -0.00000 -0.00000 2.57882 R12 2.49798 0.00000 -0.00000 0.00000 -0.00000 2.49798 R13 2.46453 0.00000 -0.00000 0.00000 0.00000 2.46453 R14 2.61745 0.00000 -0.00000 0.00000 -0.00000 2.61745 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.04304 -0.00000 -0.00000 0.00000 -0.00000 2.04304 R17 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R18 2.94969 -0.00000 -0.00001 0.00000 -0.00001 2.94968 R19 2.06193 0.00000 0.00000 -0.00000 0.00000 2.06194 R20 2.06026 0.00000 0.00000 0.00000 0.00000 2.06027 R21 2.97288 -0.00000 0.00000 0.00000 0.00000 2.97288 R22 2.88789 -0.00000 -0.00001 0.00000 -0.00001 2.88789 R23 2.91135 -0.00000 -0.00001 -0.00000 -0.00001 2.91134 R24 2.84912 0.00000 0.00000 0.00000 0.00000 2.84912 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R27 2.06599 -0.00000 -0.00000 0.00000 -0.00000 2.06599 R28 2.06480 -0.00000 -0.00000 0.00000 -0.00000 2.06480 R29 2.59526 0.00000 0.00000 0.00000 0.00000 2.59527 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78246 0.00000 0.00000 0.00000 0.00000 2.78246 R32 2.70747 0.00000 0.00000 -0.00000 0.00000 2.70747 R33 2.65632 0.00000 0.00000 0.00000 0.00000 2.65633 R34 2.65555 0.00000 0.00000 0.00000 0.00000 2.65555 R35 2.62256 0.00000 0.00000 0.00000 0.00000 2.62256 R36 2.05030 -0.00000 -0.00000 0.00000 0.00000 2.05030 R37 2.65600 0.00000 0.00000 0.00000 0.00000 2.65600 R38 2.04951 0.00000 0.00000 -0.00000 0.00000 2.04951 R39 2.65394 0.00000 0.00000 -0.00000 0.00000 2.65394 R40 2.62461 0.00000 0.00000 0.00000 0.00000 2.62461 R41 2.04953 0.00000 0.00000 -0.00000 0.00000 2.04953 R42 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 R43 2.64181 -0.00000 -0.00000 0.00000 -0.00000 2.64181 R44 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R45 2.62593 -0.00000 -0.00000 0.00000 -0.00000 2.62593 R46 2.04364 0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 -0.00000 -0.00000 -0.00000 -0.00000 2.62609 R48 2.63539 -0.00000 0.00000 -0.00000 0.00000 2.63539 R49 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R50 2.62202 -0.00000 0.00000 -0.00000 0.00000 2.62202 R51 2.04841 0.00000 0.00000 -0.00000 0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00000 0.00000 1.55631 A2 1.86805 -0.00000 -0.00001 0.00000 -0.00001 1.86805 A3 1.91205 -0.00000 -0.00000 0.00000 -0.00000 1.91205 A4 2.10198 -0.00000 -0.00001 0.00000 -0.00001 2.10197 A5 2.26481 0.00000 0.00001 -0.00000 0.00001 2.26482 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78650 0.00000 0.00000 0.00000 0.00001 1.78651 A8 1.96732 0.00000 0.00000 -0.00000 0.00000 1.96732 A9 2.01421 -0.00000 -0.00000 -0.00000 -0.00000 2.01421 A10 2.12106 0.00000 -0.00000 -0.00000 -0.00000 2.12105 A11 2.14789 0.00000 0.00001 0.00000 0.00001 2.14790 A12 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A13 2.14232 -0.00000 -0.00000 0.00000 -0.00000 2.14231 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95501 0.00000 0.00000 -0.00000 0.00000 1.95501 A16 1.90906 0.00000 0.00001 0.00000 0.00001 1.90907 A17 1.85700 -0.00000 -0.00001 0.00000 -0.00001 1.85699 A18 1.92396 0.00000 0.00001 -0.00000 0.00001 1.92397 A19 1.91583 -0.00000 -0.00001 0.00000 -0.00001 1.91582 A20 1.90123 0.00000 0.00000 -0.00000 0.00000 1.90124 A21 1.91837 -0.00000 -0.00001 0.00000 -0.00001 1.91836 A22 1.92504 0.00000 0.00001 -0.00000 0.00001 1.92504 A23 1.86778 -0.00000 0.00000 0.00000 0.00000 1.86778 A24 1.91641 -0.00000 -0.00001 -0.00000 -0.00001 1.91640 A25 1.90703 0.00000 0.00001 0.00000 0.00001 1.90705 A26 1.92863 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A27 1.93804 -0.00000 -0.00000 0.00000 -0.00000 1.93803 A28 1.92631 -0.00000 -0.00001 0.00000 -0.00001 1.92630 A29 1.88476 0.00000 -0.00000 0.00000 0.00000 1.88476 A30 1.91501 0.00000 0.00001 0.00000 0.00001 1.91501 A31 1.90622 -0.00000 0.00001 -0.00000 0.00000 1.90622 A32 1.89261 0.00000 0.00001 -0.00000 0.00000 1.89262 A33 1.91514 -0.00000 -0.00001 0.00000 -0.00000 1.91514 A34 1.93021 -0.00000 -0.00000 -0.00000 -0.00000 1.93021 A35 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A36 1.90211 0.00000 0.00000 -0.00000 0.00000 1.90211 A37 1.89434 0.00000 0.00000 0.00000 0.00000 1.89434 A38 1.89424 0.00000 0.00000 -0.00000 0.00000 1.89425 A39 1.98098 -0.00000 -0.00000 -0.00000 -0.00000 1.98098 A40 2.13902 0.00000 0.00001 -0.00000 0.00001 2.13902 A41 2.16315 0.00000 -0.00001 0.00000 -0.00001 2.16314 A42 1.93168 -0.00000 -0.00001 -0.00000 -0.00001 1.93167 A43 2.10999 0.00000 0.00001 -0.00000 0.00001 2.11000 A44 2.24122 0.00000 -0.00000 0.00000 0.00000 2.24122 A45 1.98840 0.00000 0.00000 0.00000 0.00000 1.98841 A46 2.08392 -0.00000 0.00000 -0.00000 0.00000 2.08392 A47 2.21081 -0.00000 -0.00001 0.00000 -0.00001 2.21080 A48 2.11830 0.00000 0.00000 0.00000 0.00000 2.11830 A49 2.09344 -0.00000 -0.00000 -0.00000 -0.00000 2.09344 A50 2.07144 -0.00000 0.00000 -0.00000 0.00000 2.07144 A51 2.11038 0.00000 -0.00000 -0.00000 -0.00000 2.11038 A52 2.09641 0.00000 -0.00000 0.00000 -0.00000 2.09641 A53 2.07621 -0.00000 0.00000 0.00000 0.00000 2.07621 A54 2.09354 0.00000 -0.00000 0.00000 -0.00000 2.09354 A55 2.10117 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000747 0.000006 NO RMS Displacement 0.000125 0.000004 NO Predicted change in Energy=-4.997403D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012831 7.924355 6.660132 2 9 0 -2.047355 10.794576 2.836737 3 9 0 2.376563 9.523827 -0.064613 4 8 0 1.081051 8.395026 4.428878 5 7 0 1.118269 11.148982 5.103256 6 7 0 2.119141 10.854334 5.977007 7 7 0 2.779782 12.463131 4.512595 8 7 0 -0.512579 7.355217 6.483315 9 7 0 3.788985 4.319981 12.032114 10 6 0 3.084681 11.670590 5.580861 11 6 0 1.538743 12.101070 4.236756 12 6 0 -0.117584 10.395737 5.122929 13 6 0 -0.068498 9.165840 4.163055 14 6 0 -1.364866 8.293857 4.347393 15 6 0 -1.341887 7.065296 3.418091 16 6 0 -1.496069 7.845182 5.780783 17 6 0 -2.218977 7.247912 8.040328 18 6 0 -0.892234 7.016364 7.771539 19 6 0 2.999898 4.781346 11.312367 20 6 0 0.106392 6.451572 8.694448 21 6 0 -0.134368 6.378062 10.077391 22 6 0 0.807513 5.830403 10.936993 23 6 0 2.025053 5.346956 10.427786 24 6 0 2.280095 5.425239 9.048952 25 6 0 1.329634 5.971693 8.196303 26 6 0 0.045848 9.656484 2.720279 27 6 0 1.172542 9.349273 1.951806 28 6 0 1.280199 9.835485 0.654520 29 6 0 0.300895 10.631983 0.073376 30 6 0 -0.828028 10.946903 0.829181 31 6 0 -0.932512 10.457537 2.123321 32 1 0 4.041232 11.700820 6.083791 33 1 0 0.914535 12.485598 3.442676 34 1 0 0.968413 8.011569 5.318403 35 1 0 -2.228175 8.916144 4.099640 36 1 0 -2.765636 7.040905 8.948209 37 1 0 -1.057968 6.769567 10.490732 38 1 0 0.614199 5.780918 12.003032 39 1 0 3.220604 5.055659 8.655076 40 1 0 1.525106 6.026186 7.131973 41 1 0 1.961843 8.743151 2.375067 42 1 0 0.426969 10.992438 -0.940757 43 1 0 -1.626507 11.563823 0.433150 44 1 0 -0.946170 11.052338 4.852959 45 1 0 -0.255059 10.056689 6.149955 46 1 0 -0.444949 6.473757 3.611351 47 1 0 -2.223060 6.440133 3.585298 48 1 0 -1.332235 7.379103 2.371522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877362 0.000000 3 F 8.765048 5.440927 0.000000 4 O 4.686139 4.252021 4.810822 0.000000 5 N 5.466998 3.909462 5.561592 2.835568 0.000000 6 N 5.948830 5.217716 6.191743 3.085859 1.360883 7 N 7.665949 5.375298 5.454624 4.409327 2.199203 8 N 2.570301 5.242353 7.478327 2.800281 4.353950 9 N 9.386927 12.670367 13.244084 9.041465 10.088461 10 C 7.237317 5.885186 6.081233 4.008854 2.089727 11 C 6.635852 4.065351 5.083887 3.739139 1.354287 12 C 4.105263 3.018238 5.821648 2.433368 1.447445 13 C 4.055339 2.885789 4.896902 1.409355 2.495045 14 C 2.863753 3.000246 5.914128 2.449364 3.858630 15 C 3.747114 3.839687 5.656896 2.942873 5.056544 16 C 1.755019 4.203600 7.209978 2.961676 4.267189 17 C 1.729948 6.299654 9.591081 5.024801 5.914554 18 C 2.560588 6.321509 8.853118 4.119217 5.314169 19 C 8.226465 11.552923 12.341611 8.007689 9.090675 20 C 4.004634 7.603493 9.555814 4.787699 5.998851 21 C 4.728027 8.694377 10.911501 6.119729 7.005198 22 C 6.105015 9.920052 11.710620 7.000548 7.900401 23 C 6.798418 10.192404 11.298683 6.794760 7.926940 24 C 6.321955 9.281607 9.993238 5.621603 7.048375 25 C 5.002971 7.961734 9.052981 4.486405 6.034562 26 C 5.279985 2.385439 3.633930 2.362675 3.009355 27 C 6.458798 3.638645 2.355012 2.656096 3.629537 28 C 7.625608 4.093231 1.347701 4.044794 4.641417 29 C 7.854768 3.629997 2.357000 4.958127 5.122020 30 C 6.921644 2.353773 3.618482 4.807753 4.700706 31 C 5.597088 1.365809 4.075395 3.691068 3.682909 32 H 8.022073 6.959564 6.731515 4.735998 3.132041 33 H 6.825040 3.464031 4.817747 4.211069 2.141397 34 H 4.202160 4.795692 5.765993 0.975183 3.148350 35 H 2.855775 2.270711 6.238100 3.366147 4.146264 36 H 2.465134 7.208055 10.669492 6.087281 6.837007 37 H 4.452924 8.704208 11.436663 6.630505 7.276000 38 H 6.804135 10.781540 12.757090 8.026165 8.756546 39 H 7.145973 9.723150 9.834119 5.795671 7.359607 40 H 4.941513 7.345004 8.046696 3.621506 5.524875 41 H 6.616615 4.527158 2.594896 2.261665 3.733987 42 H 8.889256 4.520054 2.593330 6.000613 6.085433 43 H 7.344585 2.558532 4.520389 5.773906 5.432843 44 H 4.161879 2.311753 6.128574 3.369092 2.081802 45 H 3.523129 3.838518 6.769803 2.740150 2.043211 46 H 4.241853 4.673030 5.547663 2.586175 5.150452 47 H 3.504462 4.421808 6.632311 3.930697 5.970086 48 H 4.638306 3.520409 4.928466 3.329979 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407507 6.388596 0.000000 9 N 9.063690 11.129804 7.648874 0.000000 10 C 1.324943 1.364653 5.690092 9.805415 0.000000 11 C 2.218037 1.321875 5.637205 11.241732 2.093288 12 C 2.437765 3.611281 3.354316 9.995646 3.476989 13 C 3.305632 4.371156 2.976436 10.014221 4.269249 14 C 4.620605 5.881177 2.483868 10.070193 5.720335 15 C 5.734420 6.879150 3.188637 10.395383 6.743946 16 C 4.707786 6.420020 1.304174 8.912798 5.971347 17 C 6.006899 8.039340 2.312487 7.784776 7.330610 18 C 5.197956 7.332918 1.385092 6.880173 6.502057 19 C 8.131604 10.261344 6.502465 1.163422 8.962089 20 C 5.551573 7.795752 2.467551 5.407881 6.767775 21 C 6.475219 8.745701 3.743696 4.842451 7.654535 22 C 7.180649 9.442236 4.889063 3.517078 8.245085 23 C 7.081631 9.284344 5.102111 2.596151 8.037651 24 C 6.240018 8.388095 4.255154 3.521022 7.188840 25 C 5.421142 7.603381 2.870925 4.846649 6.511387 26 C 4.042235 4.308603 4.446135 11.366601 4.634011 27 C 4.400398 4.340158 5.229768 11.565127 4.713260 28 C 5.483680 4.902857 6.583360 12.890478 5.558111 29 C 6.181287 5.404132 7.244740 13.964940 6.257840 30 C 5.932494 5.374270 6.705890 13.810815 6.197699 31 C 4.931626 4.848934 5.367522 12.575623 5.437271 32 H 2.102944 2.154305 6.307224 9.482771 1.081130 33 H 3.245756 2.150437 6.132125 12.195008 3.153666 34 H 3.136758 4.873067 1.995283 8.164396 4.235081 35 H 5.116664 6.150714 3.325909 10.966087 6.165017 36 H 6.872505 8.934587 3.354215 7.738019 8.185305 37 H 6.866808 9.104016 4.086542 5.645288 8.080124 38 H 8.019811 10.268805 5.849386 3.494917 9.057361 39 H 6.481505 8.498535 4.892971 3.502665 7.295655 40 H 4.999784 7.061842 2.517784 5.661066 6.057848 41 H 4.178015 4.367643 4.992678 10.777822 4.484170 42 H 7.123059 6.118637 8.320395 14.970645 7.074943 43 H 6.728120 6.071738 7.453704 14.708390 6.978941 44 H 3.270905 3.998613 4.063837 10.921840 4.142444 45 H 2.510572 4.205017 2.734117 9.157723 3.752653 46 H 5.600030 6.861758 3.004949 9.668205 6.583640 47 H 6.637782 7.884466 3.487352 10.582458 7.714406 48 H 6.081837 6.880422 4.192761 11.353948 6.944484 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347273 1.560902 0.000000 14 C 4.789370 2.564190 1.573183 0.000000 15 C 5.858947 3.936652 2.566861 1.540614 0.000000 16 C 5.450385 2.972933 2.529652 1.507690 2.492851 17 C 7.220856 4.778690 4.830761 3.932083 4.708260 18 C 6.652713 4.362956 4.280181 3.685125 4.376882 19 C 10.284825 8.919038 8.930370 8.938667 9.294467 20 C 7.337539 5.325633 5.285013 4.945251 5.505825 21 C 8.346565 6.378769 6.538763 6.165815 6.802696 22 C 9.205930 7.449928 7.601235 7.362789 7.916992 23 C 9.175152 7.630373 7.629789 7.559560 7.963968 24 C 8.262781 6.772620 6.586348 6.604496 6.893122 25 C 7.300069 5.577835 5.331458 5.240886 5.582499 26 C 3.241056 2.519114 1.528205 2.548405 3.021094 27 C 3.595482 3.579878 2.542331 3.645707 3.699851 28 C 4.246426 4.715332 3.818013 4.796905 4.710266 29 C 4.585217 5.072368 4.360218 5.148671 5.158208 30 C 4.306423 4.386888 3.855359 4.438994 4.693973 31 C 3.643475 3.108951 2.564277 3.132881 3.653946 32 H 3.135951 4.463434 5.196656 6.621810 7.587621 33 H 1.080769 2.873332 3.536396 4.856426 5.871262 34 H 4.268403 2.627139 1.934517 2.542978 3.137531 35 H 4.934798 2.773249 2.174989 1.092669 2.162326 36 H 8.144368 5.735839 5.889618 4.969864 5.710504 37 H 8.618588 6.545743 6.838178 6.337055 7.084513 38 H 10.055553 8.316723 8.566739 8.297010 8.898152 39 H 8.484576 7.220526 6.920263 7.075916 7.230558 40 H 6.729539 5.082093 4.605592 4.609572 4.805446 41 H 3.862710 3.821754 2.738221 3.893447 3.849380 42 H 5.410337 6.117260 5.443422 6.201415 6.127875 43 H 4.977435 5.063131 4.699989 5.107096 5.406258 44 H 2.766648 1.091129 2.192066 2.835511 4.255813 45 H 3.325290 1.090246 2.185450 2.754720 4.194366 46 H 5.999401 4.215918 2.773698 2.168125 1.091679 47 H 6.828013 4.737524 3.522132 2.180269 1.093276 48 H 5.832545 4.259777 2.828259 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758816 6.635273 5.716770 0.000000 20 C 3.605479 2.543496 1.472415 4.244471 0.000000 21 C 4.739991 3.041687 2.509730 3.728041 1.405667 22 C 5.996025 4.422628 3.783614 2.459264 2.430314 23 C 6.343033 5.227368 4.284056 1.432732 2.811742 24 C 5.549456 4.957934 3.771887 2.460846 2.429818 25 C 4.162847 3.774348 2.491678 3.730491 1.405259 26 C 3.876211 6.263671 5.776285 10.311031 6.779811 27 C 4.903554 7.279301 6.601141 10.574748 7.415968 28 C 6.160158 8.572626 7.957316 11.920209 8.801655 29 C 6.600745 9.015210 8.588246 12.954902 9.583139 30 C 5.880929 8.223012 7.978071 12.750071 9.107337 31 C 4.529794 6.853296 6.614051 11.494415 7.765745 32 H 6.754218 7.927587 7.009401 8.735073 7.060672 33 H 5.728108 7.641378 7.205276 11.208760 8.040130 34 H 2.512997 4.260458 3.235787 7.105553 3.817637 35 H 2.123483 4.279264 4.344738 9.821036 5.712844 36 H 3.505887 1.079785 2.212416 6.628441 2.942831 37 H 4.851031 2.753405 2.735395 4.592862 2.164138 38 H 6.887002 5.087434 4.658454 2.677260 3.413850 39 H 6.187891 5.896857 4.641168 2.680514 3.412981 40 H 3.776500 4.041767 2.689429 4.604382 2.152912 41 H 4.935829 7.197929 6.344247 9.831012 6.973422 42 H 7.666968 10.083769 9.667139 13.976290 10.656426 43 H 6.514790 8.766257 8.664323 13.629489 9.868490 44 H 3.383652 5.123770 4.980975 9.829586 6.085391 45 H 2.562647 3.914040 3.504155 8.066876 4.427410 46 H 2.773462 4.833459 4.219200 8.604468 5.112959 47 H 2.706073 4.527672 4.430322 9.473039 5.615149 48 H 3.444870 5.739241 5.430043 10.269101 6.550523 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428447 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056527 9.095791 9.049583 7.933940 6.724034 27 C 8.749928 9.656566 9.412096 8.184999 7.101160 28 C 10.136334 11.045060 10.780465 9.535017 8.474068 29 C 10.879596 11.888229 11.752363 10.563540 9.421176 30 C 10.338514 11.446460 11.473130 10.378528 9.147826 31 C 8.974764 10.105388 10.189670 9.143809 7.881701 32 H 7.855967 8.274799 7.956560 7.160774 6.681195 33 H 9.078637 10.023366 10.049141 9.118320 8.074667 34 H 5.150965 6.029256 5.858536 4.725104 3.545967 35 H 6.823445 8.092378 8.418698 7.550272 6.173366 36 H 2.939045 4.264735 5.292382 5.299049 4.298815 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150588 1.084555 2.158757 3.410030 3.878070 39 H 3.876541 3.410335 2.157938 1.084567 2.150665 40 H 3.398994 3.877041 3.402012 2.146149 1.083502 41 H 8.325476 9.117190 8.739818 7.459931 6.478230 42 H 11.958560 12.956556 12.793322 11.585425 10.464633 43 H 11.051243 12.211767 12.323801 11.277224 10.013852 44 H 7.057094 8.207282 8.512241 7.725244 6.493858 45 H 5.382529 6.473506 6.758722 6.023414 4.835906 46 H 6.474202 7.459731 7.337191 6.171933 4.941963 47 H 6.820100 7.975183 8.127800 7.152617 5.839729 48 H 7.862403 8.963497 8.961271 7.839297 6.557013 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389584 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608530 5.552698 6.370224 7.159442 7.203403 33 H 3.046369 3.482211 3.864016 3.894178 3.497780 34 H 3.210471 3.628374 5.017538 5.901056 5.656546 35 H 2.760784 4.045450 5.002272 5.054810 4.096377 36 H 7.316612 8.353889 9.641770 10.052965 9.215735 37 H 8.362574 9.194744 10.564939 11.193126 10.528466 38 H 10.075343 10.680452 12.069457 12.882068 12.394450 39 H 8.152820 8.219702 9.519496 10.642634 10.599189 40 H 5.901721 6.164523 7.518519 8.516798 8.335220 41 H 2.150438 1.081449 2.148980 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735112 3.975683 4.905542 4.957447 4.026893 45 H 3.466034 4.490316 5.710145 6.129018 5.425073 46 H 3.341353 3.693096 4.797937 5.510389 5.281691 47 H 4.030026 4.760410 5.691282 6.022918 5.463815 48 H 2.684624 3.214286 3.975766 4.304627 3.919470 31 32 33 34 35 31 C 0.000000 32 H 6.478364 0.000000 33 H 3.043897 4.167445 0.000000 34 H 4.450262 4.861955 4.851618 0.000000 35 H 2.821431 7.141200 4.800962 3.538618 0.000000 36 H 7.849383 8.732304 8.573169 5.297244 5.226280 37 H 9.144968 8.351061 9.286489 5.692256 6.842751 38 H 11.039555 9.045839 10.877621 7.055887 8.965062 39 H 9.438881 7.172384 9.364351 4.994312 8.083597 40 H 7.124841 6.295319 7.463760 2.746031 5.624413 41 H 3.373394 5.179411 4.030205 3.191449 4.534351 42 H 3.394537 7.931518 4.656364 6.953835 6.063530 43 H 2.135924 8.004484 4.045220 6.574026 4.562385 44 H 2.793725 5.177804 2.739591 3.623334 2.602759 45 H 4.102854 4.600615 3.820591 2.524060 3.065587 46 H 4.280473 7.318535 6.165945 2.697495 3.063262 47 H 4.465694 8.553282 6.812671 3.957090 2.528873 48 H 3.114183 7.831495 5.680813 3.791715 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317139 0.000000 38 H 4.726817 2.461833 0.000000 39 H 6.313652 4.961178 4.304435 0.000000 40 H 4.768525 4.301877 4.961565 2.477192 0.000000 41 H 8.273626 8.881347 10.163104 7.390574 5.495525 42 H 11.117508 12.276670 13.954808 11.624532 9.541411 43 H 9.708791 11.156303 13.127259 11.552088 9.245124 44 H 6.014409 7.080898 9.019211 8.232755 6.046761 45 H 4.819561 5.503833 7.300434 6.585299 4.514233 46 H 5.847161 6.912972 8.486585 6.394251 4.059090 47 H 5.423663 7.010776 8.907460 7.566564 5.176775 48 H 6.739571 8.146676 9.955339 8.099986 5.714601 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464173 5.954515 4.501020 0.000000 45 H 4.570538 7.184636 6.069117 1.775149 0.000000 46 H 3.531458 6.473052 6.116029 4.770347 4.395221 47 H 4.927673 6.944876 6.045172 4.950742 4.850770 48 H 3.565331 5.207896 4.621230 4.449633 4.754612 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319812 0.0727029 0.0650476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2300128912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1713737233 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000002 0.000053 -0.000061 Rot= 1.000000 -0.000002 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000088 -0.000000508 -0.000000520 2 9 0.000000001 -0.000000288 -0.000000281 3 9 0.000000566 0.000000408 0.000000267 4 8 0.000000058 0.000000120 0.000000141 5 7 -0.000000663 0.000000262 0.000000052 6 7 -0.000000289 0.000000189 0.000000304 7 7 -0.000000558 0.000000347 0.000000469 8 7 -0.000000149 -0.000000059 -0.000000246 9 7 -0.000000183 0.000000425 0.000000382 10 6 -0.000000422 0.000000538 0.000000283 11 6 -0.000000126 0.000000161 0.000000275 12 6 -0.000000246 -0.000000213 -0.000000041 13 6 0.000000038 -0.000000057 -0.000000127 14 6 0.000000182 -0.000000153 -0.000000230 15 6 0.000000440 -0.000000205 -0.000000239 16 6 0.000000305 -0.000000349 -0.000000227 17 6 -0.000000201 -0.000000457 -0.000000319 18 6 0.000000122 -0.000000236 -0.000000166 19 6 -0.000000281 0.000000380 0.000000180 20 6 -0.000000069 -0.000000097 -0.000000162 21 6 -0.000000266 -0.000000164 -0.000000038 22 6 -0.000000229 -0.000000059 0.000000020 23 6 -0.000000091 0.000000147 0.000000134 24 6 0.000000016 0.000000248 0.000000270 25 6 0.000000067 0.000000117 0.000000107 26 6 0.000000243 -0.000000077 0.000000004 27 6 0.000000206 0.000000204 0.000000206 28 6 0.000000419 0.000000168 0.000000254 29 6 0.000000409 0.000000114 -0.000000024 30 6 0.000000137 -0.000000076 -0.000000089 31 6 0.000000202 -0.000000254 -0.000000068 32 1 -0.000000658 0.000000554 0.000000495 33 1 -0.000000341 0.000000125 0.000000172 34 1 0.000000127 0.000000140 0.000000034 35 1 0.000000187 -0.000000419 -0.000000283 36 1 -0.000000252 -0.000000534 -0.000000389 37 1 -0.000000376 -0.000000315 -0.000000189 38 1 -0.000000430 -0.000000060 -0.000000044 39 1 0.000000085 0.000000414 0.000000321 40 1 0.000000170 0.000000159 0.000000137 41 1 0.000000306 0.000000343 0.000000179 42 1 0.000000420 0.000000130 0.000000041 43 1 0.000000170 -0.000000204 -0.000000214 44 1 -0.000000330 -0.000000190 -0.000000101 45 1 -0.000000315 -0.000000067 -0.000000038 46 1 0.000000512 -0.000000055 -0.000000141 47 1 0.000000602 -0.000000360 -0.000000378 48 1 0.000000574 -0.000000237 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000663 RMS 0.000000282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000045 Search for a local minimum. Step number 86 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 24 26 27 28 29 30 33 35 36 40 41 45 46 47 48 20 49 50 51 52 53 54 55 56 58 61 64 65 66 68 70 71 72 73 76 78 79 80 81 82 83 84 85 86 DE= -5.68D-10 DEPred=-5.00D-10 R= 1.14D+00 Trust test= 1.14D+00 RLast= 4.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 0 0 0 Eigenvalues --- 0.00190 0.00269 0.00277 0.00348 0.00396 Eigenvalues --- 0.00589 0.00869 0.00965 0.01433 0.01487 Eigenvalues --- 0.01670 0.01789 0.01836 0.01994 0.02020 Eigenvalues --- 0.02034 0.02082 0.02094 0.02112 0.02138 Eigenvalues --- 0.02146 0.02160 0.02162 0.02186 0.02194 Eigenvalues --- 0.02200 0.02236 0.02298 0.02309 0.02326 Eigenvalues --- 0.02493 0.03279 0.03633 0.04021 0.04518 Eigenvalues --- 0.04612 0.05146 0.05278 0.05325 0.05492 Eigenvalues --- 0.05547 0.05667 0.06157 0.07055 0.07232 Eigenvalues --- 0.07434 0.07711 0.08312 0.09725 0.10208 Eigenvalues --- 0.12041 0.13448 0.13820 0.14676 0.15070 Eigenvalues --- 0.15565 0.15722 0.15863 0.15940 0.16010 Eigenvalues --- 0.16014 0.16114 0.16213 0.16487 0.16960 Eigenvalues --- 0.18560 0.19156 0.19292 0.20114 0.20920 Eigenvalues --- 0.21833 0.22061 0.22186 0.22656 0.22866 Eigenvalues --- 0.23275 0.23758 0.23920 0.24215 0.24451 Eigenvalues --- 0.25016 0.25136 0.25185 0.25345 0.26106 Eigenvalues --- 0.26979 0.27844 0.28277 0.29662 0.30286 Eigenvalues --- 0.31328 0.32386 0.33472 0.34020 0.34114 Eigenvalues --- 0.34338 0.34607 0.34660 0.35028 0.35082 Eigenvalues --- 0.35269 0.35424 0.35472 0.35511 0.35656 Eigenvalues --- 0.35895 0.36105 0.36258 0.36855 0.37425 Eigenvalues --- 0.37871 0.38172 0.39362 0.40280 0.41783 Eigenvalues --- 0.42433 0.43377 0.44566 0.44944 0.45293 Eigenvalues --- 0.45559 0.46093 0.46541 0.47224 0.47477 Eigenvalues --- 0.47614 0.48637 0.48831 0.49829 0.51164 Eigenvalues --- 0.52223 0.53742 0.54682 0.55968 0.57750 Eigenvalues --- 0.60689 0.63048 1.23978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.07283164D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82765 0.17235 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 -0.00000 -0.00000 0.00000 -0.00000 3.31650 R2 3.26913 0.00000 -0.00000 -0.00000 -0.00000 3.26913 R3 2.58101 -0.00000 -0.00000 -0.00000 -0.00000 2.58100 R4 2.54678 0.00000 0.00000 -0.00000 -0.00000 2.54678 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 -0.00000 0.00000 -0.00000 0.00000 1.84283 R7 2.57170 0.00000 -0.00000 0.00000 0.00000 2.57170 R8 2.55923 0.00000 -0.00000 0.00000 -0.00000 2.55923 R9 2.73527 0.00000 -0.00000 0.00000 0.00000 2.73528 R10 2.50378 0.00000 -0.00000 0.00000 0.00000 2.50378 R11 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.46453 -0.00000 -0.00000 -0.00000 -0.00000 2.46453 R14 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R15 2.19855 0.00000 0.00000 -0.00000 0.00000 2.19855 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R18 2.94968 -0.00000 0.00000 -0.00000 -0.00000 2.94968 R19 2.06194 0.00000 -0.00000 0.00000 -0.00000 2.06194 R20 2.06027 -0.00000 -0.00000 0.00000 -0.00000 2.06027 R21 2.97288 -0.00000 -0.00000 -0.00000 -0.00000 2.97288 R22 2.88789 -0.00000 0.00000 -0.00000 -0.00000 2.88789 R23 2.91134 -0.00000 0.00000 -0.00000 -0.00000 2.91134 R24 2.84912 -0.00000 -0.00000 -0.00000 -0.00000 2.84912 R25 2.06485 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R26 2.06298 -0.00000 -0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59527 0.00000 -0.00000 0.00000 0.00000 2.59527 R30 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78246 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D115 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D116 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D117 -0.00035 0.00000 -0.00000 0.00000 0.00000 -0.00035 D118 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D119 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D120 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D121 3.13344 -0.00000 0.00000 -0.00001 -0.00001 3.13343 D122 0.00150 0.00000 -0.00000 -0.00000 -0.00000 0.00150 D123 -0.00814 -0.00000 0.00000 -0.00001 -0.00000 -0.00815 D124 -3.14008 0.00000 -0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.079684D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012840 7.924332 6.660117 2 9 0 -2.047349 10.794591 2.836751 3 9 0 2.376553 9.523830 -0.064617 4 8 0 1.081045 8.395005 4.428867 5 7 0 1.118283 11.148963 5.103257 6 7 0 2.119164 10.854294 5.976991 7 7 0 2.779799 12.463110 4.512597 8 7 0 -0.512582 7.355213 6.483312 9 7 0 3.788997 4.320043 12.032131 10 6 0 3.084705 11.670550 5.580846 11 6 0 1.538755 12.101061 4.236767 12 6 0 -0.117573 10.395721 5.122934 13 6 0 -0.068499 9.165829 4.163052 14 6 0 -1.364871 8.293856 4.347390 15 6 0 -1.341907 7.065300 3.418081 16 6 0 -1.496071 7.845173 5.780777 17 6 0 -2.218988 7.247891 8.040315 18 6 0 -0.892241 7.016353 7.771534 19 6 0 2.999908 4.781393 11.312379 20 6 0 0.106387 6.451572 8.694447 21 6 0 -0.134387 6.378038 10.077386 22 6 0 0.807499 5.830394 10.936991 23 6 0 2.025058 5.346986 10.427793 24 6 0 2.280113 5.425291 9.048964 25 6 0 1.329647 5.971729 8.196310 26 6 0 0.045844 9.656480 2.720279 27 6 0 1.172533 9.349267 1.951802 28 6 0 1.280192 9.835488 0.654520 29 6 0 0.300892 10.631998 0.073384 30 6 0 -0.828027 10.946919 0.829193 31 6 0 -0.932512 10.457544 2.123329 32 1 0 4.041261 11.700766 6.083767 33 1 0 0.914541 12.485608 3.442700 34 1 0 0.968413 8.011559 5.318397 35 1 0 -2.228176 8.916151 4.099646 36 1 0 -2.765651 7.040883 8.948193 37 1 0 -1.058002 6.769511 10.490723 38 1 0 0.614174 5.780893 12.003028 39 1 0 3.220635 5.055739 8.655093 40 1 0 1.525130 6.026239 7.131983 41 1 0 1.961831 8.743137 2.375057 42 1 0 0.426966 10.992460 -0.940746 43 1 0 -1.626501 11.563849 0.433168 44 1 0 -0.946161 11.052324 4.852976 45 1 0 -0.255039 10.056667 6.149960 46 1 0 -0.444970 6.473757 3.611330 47 1 0 -2.223081 6.440140 3.585291 48 1 0 -1.332262 7.379113 2.371513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877365 0.000000 3 F 8.765044 5.440926 0.000000 4 O 4.686139 4.252022 4.810819 0.000000 5 N 5.467013 3.909456 5.561585 2.835573 0.000000 6 N 5.948849 5.217710 6.191721 3.085852 1.360884 7 N 7.665964 5.375293 5.454618 4.409337 2.199204 8 N 2.570300 5.242350 7.478327 2.800278 4.353942 9 N 9.386928 12.670348 13.244082 9.041457 10.088417 10 C 7.237336 5.885180 6.081212 4.008854 2.089728 11 C 6.635865 4.065347 5.083889 3.739152 1.354287 12 C 4.105273 3.018239 5.821644 2.433368 1.447446 13 C 4.055341 2.885790 4.896900 1.409355 2.495046 14 C 2.863749 3.000247 5.914126 2.449362 3.858630 15 C 3.747099 3.839687 5.656898 2.942872 5.056545 16 C 1.755019 4.203601 7.209975 2.961673 4.267190 17 C 1.729948 6.299652 9.591080 5.024803 5.914562 18 C 2.560588 6.321506 8.853119 4.119219 5.314167 19 C 8.226465 11.552905 12.341609 8.007681 9.090635 20 C 4.004634 7.603485 9.555816 4.787699 5.998838 21 C 4.728028 8.694375 10.911510 6.119739 7.005203 22 C 6.105016 9.920045 11.710627 7.000553 7.900394 23 C 6.798419 10.192390 11.298683 6.794755 7.926908 24 C 6.321957 9.281589 9.993232 5.621589 7.048324 25 C 5.002972 7.961719 9.052974 4.486390 6.034518 26 C 5.279982 2.385439 3.633929 2.362675 3.009354 27 C 6.458794 3.638645 2.355012 2.656094 3.629534 28 C 7.625604 4.093231 1.347700 4.044792 4.641410 29 C 7.854764 3.629996 2.357000 4.958125 5.122012 30 C 6.921642 2.353772 3.618482 4.807752 4.700699 31 C 5.597086 1.365808 4.075395 3.691068 3.682905 32 H 8.022092 6.959556 6.731487 4.735993 3.132042 33 H 6.825052 3.464030 4.817767 4.211090 2.141397 34 H 4.202165 4.795691 5.765992 0.975183 3.148341 35 H 2.855769 2.270713 6.238100 3.366144 4.146260 36 H 2.465132 7.208051 10.669491 6.087284 6.837016 37 H 4.452926 8.704215 11.436680 6.630524 7.276030 38 H 6.804135 10.781535 12.757100 8.026174 8.756548 39 H 7.145975 9.723125 9.834106 5.795647 7.359538 40 H 4.941516 7.344984 8.046683 3.621477 5.524813 41 H 6.616610 4.527157 2.594896 2.261662 3.733986 42 H 8.889252 4.520053 2.593331 6.000611 6.085424 43 H 7.344584 2.558531 4.520388 5.773905 5.432835 44 H 4.161881 2.311753 6.128576 3.369091 2.081803 45 H 3.523149 3.838523 6.769797 2.740147 2.043210 46 H 4.241842 4.673028 5.547659 2.586171 5.150452 47 H 3.504440 4.421813 6.632315 3.930695 5.970087 48 H 4.638289 3.520410 4.928473 3.329983 5.261118 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407496 6.388591 0.000000 9 N 9.063637 11.129753 7.648872 0.000000 10 C 1.324943 1.364652 5.690084 9.805359 0.000000 11 C 2.218036 1.321875 5.637200 11.241688 2.093287 12 C 2.437764 3.611284 3.354303 9.995607 3.476989 13 C 3.305625 4.371161 2.976432 10.014206 4.269246 14 C 4.620600 5.881179 2.483870 10.070193 5.720333 15 C 5.734414 6.879155 3.188647 10.395407 6.743943 16 C 4.707785 6.420022 1.304173 8.912796 5.971348 17 C 6.006914 8.039352 2.312487 7.784778 7.330625 18 C 5.197955 7.332919 1.385093 6.880172 6.502058 19 C 8.131556 10.261298 6.502463 1.163422 8.962039 20 C 5.551559 7.795742 2.467551 5.407880 6.767764 21 C 6.475230 8.745711 3.743698 4.842449 7.654549 22 C 7.180644 9.442231 4.889064 3.517076 8.245082 23 C 7.081592 9.284309 5.102110 2.596150 8.037613 24 C 6.239952 8.388039 4.255152 3.521022 7.188774 25 C 5.421085 7.603335 2.870923 4.846648 6.511332 26 C 4.042225 4.308606 4.446132 11.366589 4.634005 27 C 4.400382 4.340160 5.229766 11.565121 4.713249 28 C 5.483661 4.902854 6.583359 12.890472 5.558094 29 C 6.181270 5.404125 7.244738 13.964930 6.257823 30 C 5.932482 5.374264 6.705887 13.810802 6.197687 31 C 4.931617 4.848933 5.367518 12.575609 5.437264 32 H 2.102943 2.154304 6.307214 9.482708 1.081129 33 H 3.245756 2.150435 6.132125 12.194969 3.153664 34 H 3.136737 4.873063 1.995285 8.164386 4.235067 35 H 5.116658 6.150712 3.325906 10.966080 6.165012 36 H 6.872523 8.934600 3.354215 7.738027 8.185323 37 H 6.866850 9.104053 4.086548 5.645284 8.080167 38 H 8.019820 10.268812 5.849387 3.494915 9.057373 39 H 6.481413 8.498455 4.892967 3.502667 7.295560 40 H 4.999700 7.061776 2.517780 5.661065 6.057768 41 H 4.177998 4.367648 4.992676 10.777819 4.484159 42 H 7.123040 6.118626 8.320394 14.970636 7.074924 43 H 6.728108 6.071729 7.453701 14.708375 6.978928 44 H 3.270908 3.998619 4.063818 10.921795 4.142448 45 H 2.510571 4.205016 2.734101 9.157676 3.752652 46 H 5.600022 6.861761 3.004966 9.668240 6.583636 47 H 6.637776 7.884470 3.487361 10.582486 7.714403 48 H 6.081833 6.880429 4.192772 11.353974 6.944483 11 12 13 14 15 11 C 0.000000 12 C 2.537104 0.000000 13 C 3.347280 1.560902 0.000000 14 C 4.789373 2.564188 1.573181 0.000000 15 C 5.858954 3.936651 2.566860 1.540614 0.000000 16 C 5.450387 2.972930 2.529650 1.507690 2.492850 17 C 7.220864 4.778692 4.830762 3.932081 4.708255 18 C 6.652712 4.362949 4.280180 3.685126 4.376889 19 C 10.284784 8.919002 8.930357 8.938666 9.294489 20 C 7.337528 5.325615 5.285009 4.945252 5.505838 21 C 8.346570 6.378766 6.538767 6.165818 6.802704 22 C 9.205923 7.449915 7.601234 7.362790 7.917004 23 C 9.175120 7.630342 7.629779 7.559561 7.963989 24 C 8.262733 6.772576 6.586330 6.604496 6.893149 25 C 7.300029 5.577794 5.331440 5.240886 5.582524 26 C 3.241064 2.519114 1.528204 2.548402 3.021091 27 C 3.595491 3.579877 2.542330 3.645704 3.699849 28 C 4.246430 4.715329 3.818011 4.796903 4.710266 29 C 4.585216 5.072366 4.360216 5.148670 5.158208 30 C 4.306421 4.386887 3.855358 4.438993 4.693973 31 C 3.643478 3.108951 2.564277 3.132879 3.653944 32 H 3.135949 4.463433 5.196650 6.621805 7.587616 33 H 1.080769 2.873338 3.536411 4.856436 5.871277 34 H 4.268401 2.627128 1.934516 2.542983 3.137544 35 H 4.934797 2.773246 2.174986 1.092669 2.162325 36 H 8.144375 5.735840 5.889618 4.969861 5.710498 37 H 8.618616 6.545760 6.838193 6.337061 7.084516 38 H 10.055555 8.316717 8.566741 8.297011 8.898161 39 H 8.484508 7.220470 6.920236 7.075914 7.230589 40 H 6.729482 5.082039 4.605565 4.609571 4.805478 41 H 3.862721 3.821751 2.738218 3.893443 3.849379 42 H 5.410334 6.117257 5.443420 6.201413 6.127876 43 H 4.977429 5.063130 4.699989 5.107096 5.406259 44 H 2.766653 1.091129 2.192064 2.835504 4.255807 45 H 3.325289 1.090246 2.185450 2.754722 4.194368 46 H 5.999407 4.215915 2.773694 2.168123 1.091679 47 H 6.828020 4.737523 3.522131 2.180270 1.093276 48 H 5.832556 4.259778 2.828261 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239346 1.373357 0.000000 19 C 7.758814 6.635275 5.716769 0.000000 20 C 3.605478 2.543498 1.472415 4.244470 0.000000 21 C 4.739992 3.041688 2.509730 3.728040 1.405667 22 C 5.996025 4.422629 3.783614 2.459263 2.430314 23 C 6.343032 5.227372 4.284056 1.432731 2.811743 24 C 5.549454 4.957938 3.771887 2.460845 2.429818 25 C 4.162845 3.774352 2.491678 3.730490 1.405259 26 C 3.876207 6.263669 5.776284 10.311020 6.779807 27 C 4.903550 7.279299 6.601141 10.574742 7.415967 28 C 6.160154 8.572625 7.957316 11.920204 8.801655 29 C 6.600742 9.015208 8.588246 12.954893 9.583137 30 C 5.880927 8.223009 7.978069 12.750059 9.107333 31 C 4.529791 6.853293 6.614049 11.494401 7.765740 32 H 6.754217 7.927603 7.009402 8.735017 7.060660 33 H 5.728114 7.641384 7.205277 11.208725 8.040121 34 H 2.512999 4.260464 3.235792 7.105544 3.817638 35 H 2.123481 4.279258 4.344735 9.821028 5.712839 36 H 3.505887 1.079785 2.212418 6.628449 2.942835 37 H 4.851036 2.753404 2.735397 4.592859 2.164139 38 H 6.887002 5.087433 4.658453 2.677260 3.413849 39 H 6.187887 5.896862 4.641167 2.680514 3.412980 40 H 3.776498 4.041772 2.689430 4.604381 2.152912 41 H 4.935824 7.197928 6.344248 9.831009 6.973423 42 H 7.666966 10.083766 9.667138 13.976282 10.656425 43 H 6.514789 8.766254 8.664321 13.629475 9.868485 44 H 3.383642 5.123762 4.980959 9.829543 6.085366 45 H 2.562648 3.914047 3.504146 8.066831 4.427387 46 H 2.773463 4.833460 4.219214 8.604501 5.112980 47 H 2.706070 4.527662 4.430326 9.473064 5.615160 48 H 3.444869 5.739235 5.430050 10.269124 6.550537 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428446 1.404405 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056531 9.095791 9.049575 7.933925 6.724021 27 C 8.749935 9.656570 9.412092 8.184988 7.101150 28 C 10.136341 11.045064 10.780461 9.535008 8.474059 29 C 10.879600 11.888230 11.752357 10.563529 9.421166 30 C 10.338516 11.446457 11.473120 10.378514 9.147814 31 C 8.974765 10.105385 10.189659 9.143793 7.881688 32 H 7.855983 8.274798 7.956517 7.160701 6.681134 33 H 9.078641 10.023359 10.049114 9.118282 8.074635 34 H 5.150974 6.029260 5.858530 4.725089 3.545952 35 H 6.823442 8.092374 8.418693 7.550266 6.173361 36 H 2.939046 4.264739 5.292390 5.299059 4.298823 37 H 1.084972 2.135694 3.395997 3.876675 3.406120 38 H 2.150586 1.084554 2.158757 3.410029 3.878069 39 H 3.876540 3.410334 2.157938 1.084567 2.150664 40 H 3.398994 3.877040 3.402011 2.146149 1.083503 41 H 8.325485 9.117197 8.739817 7.459922 6.478221 42 H 11.958564 12.956557 12.793317 11.585415 10.464625 43 H 11.051243 12.211763 12.323790 11.277210 10.013839 44 H 7.057081 8.207260 8.512204 7.725196 6.493814 45 H 5.382523 6.473488 6.758683 6.023360 4.835855 46 H 6.474219 7.459753 7.337222 6.171971 4.941998 47 H 6.820103 7.975193 8.127823 7.152649 5.839758 48 H 7.862413 8.963510 8.961293 7.839325 6.557038 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435900 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398748 1.387514 32 H 5.608521 5.552682 6.370202 7.159422 7.203388 33 H 3.046390 3.482236 3.864037 3.894191 3.497789 34 H 3.210470 3.628373 5.017537 5.901055 5.656545 35 H 2.760781 4.045448 5.002271 5.054810 4.096377 36 H 7.316609 8.353887 9.641767 10.052961 9.215730 37 H 8.362588 9.194760 10.564954 11.193139 10.528476 38 H 10.075346 10.680459 12.069463 12.882071 12.394449 39 H 8.152798 8.219684 9.519479 10.642616 10.599169 40 H 5.901700 6.164504 7.518504 8.516783 8.335203 41 H 2.150437 1.081448 2.148979 3.409430 3.876811 42 H 3.915763 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170860 1.083973 44 H 2.735115 3.975686 4.905545 4.957450 4.026897 45 H 3.466034 4.490313 5.710141 6.129016 5.425074 46 H 3.341346 3.693089 4.797931 5.510384 5.281685 47 H 4.030026 4.760410 5.691285 6.022923 5.463818 48 H 2.684626 3.214291 3.975772 4.304631 3.919471 31 32 33 34 35 31 C 0.000000 32 H 6.478355 0.000000 33 H 3.043910 4.167443 0.000000 34 H 4.450261 4.861937 4.851624 0.000000 35 H 2.821430 7.141194 4.800966 3.538619 0.000000 36 H 7.849378 8.732325 8.573173 5.297251 5.226272 37 H 9.144978 8.351109 9.286513 5.692275 6.842751 38 H 11.039554 9.045854 10.877621 7.055894 8.965057 39 H 9.438859 7.172275 9.364297 4.994287 8.083589 40 H 7.124822 6.295231 7.463717 2.746001 5.624408 41 H 3.373394 5.179394 4.030232 3.191448 4.534347 42 H 3.394536 7.931494 4.656374 6.953835 6.063530 43 H 2.135924 8.004469 4.045221 6.574025 4.562387 44 H 2.793729 5.177808 2.739597 3.623322 2.602750 45 H 4.102856 4.600612 3.820592 2.524045 3.065589 46 H 4.280468 7.318527 6.165959 2.697511 3.063260 47 H 4.465695 8.553276 6.812685 3.957101 2.528876 48 H 3.114183 7.831491 5.680832 3.791730 2.480240 36 37 38 39 40 36 H 0.000000 37 H 2.317133 0.000000 38 H 4.726818 2.461829 0.000000 39 H 6.313662 4.961178 4.304434 0.000000 40 H 4.768535 4.301879 4.961564 2.477190 0.000000 41 H 8.273625 8.881364 10.163114 7.390557 5.495506 42 H 11.117504 12.276682 13.954811 11.624515 9.541398 43 H 9.708786 11.156311 13.127256 11.552067 9.245108 44 H 6.014400 7.080903 9.019195 8.232697 6.046708 45 H 4.819568 5.503851 7.300423 6.585232 4.514169 46 H 5.847162 6.912983 8.486603 6.394293 4.059133 47 H 5.423651 7.010769 8.907464 7.566604 5.176816 48 H 6.739564 8.146680 9.955350 8.100018 5.714632 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960189 2.535913 0.000000 44 H 4.464174 5.954517 4.501024 0.000000 45 H 4.570533 7.184633 6.069119 1.775148 0.000000 46 H 3.531451 6.473048 6.116025 4.770341 4.395220 47 H 4.927672 6.944881 6.045178 4.950736 4.850771 48 H 3.565336 5.207900 4.621231 4.449631 4.754615 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773161 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319813 0.0727032 0.0650476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2311672936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1725281186 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000016 -0.000012 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000269 -0.000000522 -0.000000290 2 9 -0.000000383 -0.000000437 -0.000000037 3 9 0.000000612 0.000000355 0.000000172 4 8 0.000000400 0.000000136 0.000000284 5 7 0.000000586 -0.000000137 0.000000355 6 7 -0.000000477 0.000000460 0.000000362 7 7 -0.000000836 0.000000522 -0.000000019 8 7 0.000000632 -0.000000531 0.000000581 9 7 -0.000000119 0.000000387 0.000000373 10 6 -0.000000782 -0.000000293 0.000001015 11 6 -0.000001115 0.000000556 -0.000000366 12 6 -0.000000364 0.000000304 -0.000000139 13 6 0.000000456 0.000000103 -0.000000013 14 6 0.000000001 -0.000000731 -0.000000138 15 6 0.000000700 -0.000000379 -0.000000454 16 6 -0.000000857 -0.000000120 0.000000023 17 6 0.000000329 -0.000000519 -0.000000219 18 6 -0.000000494 0.000000083 -0.000000773 19 6 0.000000182 0.000000038 0.000000699 20 6 -0.000000102 -0.000000107 0.000000132 21 6 -0.000000161 -0.000000115 -0.000000347 22 6 -0.000000393 -0.000000031 0.000000048 23 6 -0.000000495 0.000000381 0.000000208 24 6 -0.000000110 0.000000345 -0.000000239 25 6 -0.000000076 0.000000094 -0.000000051 26 6 0.000000126 0.000000501 -0.000000298 27 6 0.000000209 0.000000335 0.000000083 28 6 0.000000249 0.000000424 -0.000000086 29 6 0.000000447 -0.000000104 0.000000010 30 6 0.000000398 -0.000000147 -0.000000077 31 6 0.000000648 -0.000000106 -0.000000040 32 1 -0.000000206 0.000000560 0.000000671 33 1 -0.000000453 -0.000000011 0.000000104 34 1 0.000000175 -0.000000028 -0.000000160 35 1 -0.000000300 -0.000000111 -0.000000485 36 1 -0.000000123 -0.000000668 -0.000000381 37 1 -0.000000469 -0.000000181 -0.000000281 38 1 -0.000000316 -0.000000142 0.000000163 39 1 0.000000302 0.000000333 0.000000324 40 1 0.000000116 0.000000181 0.000000205 41 1 0.000000606 0.000000138 0.000000294 42 1 0.000000525 0.000000098 -0.000000008 43 1 0.000000012 -0.000000152 -0.000000223 44 1 -0.000000149 0.000000069 -0.000000220 45 1 -0.000000359 -0.000000230 -0.000000070 46 1 0.000000703 -0.000000220 -0.000000093 47 1 0.000000439 -0.000000278 -0.000000260 48 1 0.000000555 -0.000000103 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001115 RMS 0.000000379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001009 RMS 0.000000201 Search for a local minimum. Step number 87 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 DE= 6.14D-11 DEPred=-1.08D-11 R=-5.69D+00 Trust test=-5.69D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 0 0 0 Eigenvalues --- 0.00209 0.00236 0.00299 0.00370 0.00388 Eigenvalues --- 0.00768 0.00878 0.00961 0.01438 0.01512 Eigenvalues --- 0.01737 0.01797 0.01894 0.01993 0.02024 Eigenvalues --- 0.02058 0.02084 0.02107 0.02118 0.02148 Eigenvalues --- 0.02155 0.02164 0.02172 0.02183 0.02197 Eigenvalues --- 0.02210 0.02236 0.02276 0.02312 0.02422 Eigenvalues --- 0.02501 0.03392 0.03811 0.04240 0.04630 Eigenvalues --- 0.04706 0.05189 0.05316 0.05461 0.05528 Eigenvalues --- 0.05546 0.05663 0.06179 0.07084 0.07380 Eigenvalues --- 0.07539 0.07761 0.08470 0.09855 0.11909 Eigenvalues --- 0.12405 0.14012 0.14432 0.14785 0.15360 Eigenvalues --- 0.15536 0.15692 0.15835 0.15913 0.15986 Eigenvalues --- 0.16019 0.16120 0.16197 0.16547 0.17624 Eigenvalues --- 0.18803 0.19137 0.19540 0.20316 0.20697 Eigenvalues --- 0.21394 0.22043 0.22182 0.22676 0.22886 Eigenvalues --- 0.23236 0.23799 0.24139 0.24230 0.24493 Eigenvalues --- 0.25061 0.25153 0.25336 0.25854 0.26277 Eigenvalues --- 0.26933 0.27874 0.28812 0.29477 0.29749 Eigenvalues --- 0.30911 0.31900 0.33207 0.33991 0.34137 Eigenvalues --- 0.34379 0.34586 0.34698 0.35011 0.35234 Eigenvalues --- 0.35306 0.35402 0.35437 0.35491 0.35654 Eigenvalues --- 0.35926 0.36242 0.36431 0.36906 0.37603 Eigenvalues --- 0.38106 0.38630 0.39084 0.40021 0.41442 Eigenvalues --- 0.42292 0.43817 0.44130 0.44644 0.45288 Eigenvalues --- 0.45422 0.45962 0.46897 0.47105 0.47439 Eigenvalues --- 0.47927 0.48647 0.48787 0.49692 0.50183 Eigenvalues --- 0.51851 0.53103 0.54904 0.56122 0.58037 Eigenvalues --- 0.60538 0.62755 1.24598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.56361895D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08933611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00000 0.00000 0.00000 0.00000 3.31651 R2 3.26913 0.00000 0.00000 0.00000 0.00000 3.26913 R3 2.58100 0.00000 0.00000 0.00000 0.00000 2.58101 R4 2.54678 0.00000 0.00000 0.00000 0.00000 2.54679 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84283 -0.00000 0.00000 -0.00000 -0.00000 1.84283 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55923 -0.00000 0.00000 0.00000 0.00000 2.55923 R9 2.73528 -0.00000 0.00000 -0.00000 -0.00000 2.73528 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R12 2.49798 -0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.46453 0.00000 0.00000 0.00000 0.00000 2.46453 R14 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R18 2.94968 -0.00000 0.00000 0.00000 0.00000 2.94968 R19 2.06194 0.00000 0.00000 0.00000 0.00000 2.06194 R20 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R21 2.97288 0.00000 0.00000 0.00000 0.00000 2.97288 R22 2.88789 0.00000 0.00000 0.00000 0.00000 2.88789 R23 2.91134 0.00000 0.00000 0.00000 0.00000 2.91134 R24 2.84912 0.00000 0.00000 0.00000 0.00000 2.84912 R25 2.06484 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78246 0.00000 0.00000 0.00000 0.00000 2.78246 R32 2.70747 0.00000 0.00000 0.00000 0.00000 2.70747 R33 2.65633 -0.00000 0.00000 -0.00000 -0.00000 2.65633 R34 2.65555 -0.00000 0.00000 -0.00000 -0.00000 2.65555 R35 2.62256 0.00000 0.00000 0.00000 0.00000 2.62256 R36 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R37 2.65600 0.00000 0.00000 0.00000 0.00000 2.65600 R38 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R39 2.65394 0.00000 0.00000 0.00000 0.00000 2.65394 R40 2.62461 0.00000 0.00000 -0.00000 -0.00000 2.62461 R41 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 R43 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R44 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62609 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63539 0.00000 0.00000 0.00000 0.00000 2.63539 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55631 -0.00000 0.00000 -0.00000 -0.00000 1.55631 A2 1.86805 0.00000 0.00000 0.00000 0.00000 1.86805 A3 1.91204 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10197 0.00000 0.00000 0.00000 0.00000 2.10197 A5 2.26482 -0.00000 0.00000 -0.00000 -0.00000 2.26482 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78651 0.00000 0.00000 0.00000 0.00000 1.78651 A8 1.96732 -0.00000 0.00000 -0.00000 -0.00000 1.96732 A9 2.01421 -0.00000 0.00000 -0.00000 -0.00000 2.01421 A10 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A11 2.14790 0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A13 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95501 -0.00000 0.00000 -0.00000 -0.00000 1.95501 A16 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A17 1.85698 0.00000 0.00000 0.00000 0.00000 1.85699 A18 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A19 1.91582 0.00000 0.00000 -0.00000 -0.00000 1.91582 A20 1.90123 0.00000 0.00000 0.00000 0.00000 1.90124 A21 1.91836 0.00000 0.00000 -0.00000 -0.00000 1.91836 A22 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D103 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D104 3.12810 0.00000 0.00000 0.00000 0.00000 3.12810 D105 -0.02575 -0.00000 0.00000 -0.00000 -0.00000 -0.02575 D106 3.10602 0.00000 0.00000 0.00000 0.00000 3.10602 D107 -3.13251 -0.00000 0.00000 -0.00000 -0.00000 -3.13252 D108 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00074 D109 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14114 D110 0.00229 0.00000 0.00000 0.00000 0.00000 0.00229 D111 0.01289 0.00000 0.00000 0.00000 0.00000 0.01289 D112 -3.12686 -0.00000 0.00000 -0.00000 -0.00000 -3.12686 D113 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D115 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D116 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D120 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D121 3.13343 0.00000 0.00000 0.00001 0.00001 3.13344 D122 0.00150 0.00000 0.00000 0.00000 0.00000 0.00150 D123 -0.00815 0.00000 0.00000 0.00000 0.00000 -0.00814 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.909070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012839 7.924338 6.660126 2 9 0 -2.047352 10.794585 2.836743 3 9 0 2.376555 9.523822 -0.064618 4 8 0 1.081048 8.395019 4.428874 5 7 0 1.118279 11.148974 5.103256 6 7 0 2.119153 10.854318 5.977002 7 7 0 2.779796 12.463116 4.512592 8 7 0 -0.512581 7.355222 6.483317 9 7 0 3.788992 4.320007 12.032120 10 6 0 3.084695 11.670571 5.580854 11 6 0 1.538754 12.101063 4.236757 12 6 0 -0.117578 10.395735 5.122930 13 6 0 -0.068499 9.165838 4.163054 14 6 0 -1.364869 8.293860 4.347394 15 6 0 -1.341898 7.065301 3.418089 16 6 0 -1.496072 7.845181 5.780783 17 6 0 -2.218984 7.247895 8.040323 18 6 0 -0.892238 7.016360 7.771539 19 6 0 2.999903 4.781366 11.312372 20 6 0 0.106390 6.451573 8.694449 21 6 0 -0.134381 6.378041 10.077389 22 6 0 0.807502 5.830387 10.936992 23 6 0 2.025056 5.346969 10.427789 24 6 0 2.280108 5.425275 9.048959 25 6 0 1.329644 5.971722 8.196309 26 6 0 0.045847 9.656484 2.720279 27 6 0 1.172537 9.349270 1.951804 28 6 0 1.280194 9.835483 0.654518 29 6 0 0.300892 10.631986 0.073377 30 6 0 -0.828028 10.946910 0.829185 31 6 0 -0.932511 10.457542 2.123324 32 1 0 4.041248 11.700795 6.083781 33 1 0 0.914545 12.485595 3.442679 34 1 0 0.968412 8.011566 5.318401 35 1 0 -2.228177 8.916151 4.099645 36 1 0 -2.765645 7.040882 8.948201 37 1 0 -1.057992 6.769523 10.490727 38 1 0 0.614180 5.780886 12.003029 39 1 0 3.220627 5.055717 8.655086 40 1 0 1.525125 6.026231 7.131981 41 1 0 1.961837 8.743143 2.375061 42 1 0 0.426966 10.992442 -0.940755 43 1 0 -1.626505 11.563833 0.433157 44 1 0 -0.946162 11.052339 4.852963 45 1 0 -0.255052 10.056686 6.149957 46 1 0 -0.444962 6.473759 3.611346 47 1 0 -2.223073 6.440141 3.585297 48 1 0 -1.332247 7.379110 2.371521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877370 0.000000 3 F 8.765050 5.440927 0.000000 4 O 4.686143 4.252021 4.810822 0.000000 5 N 5.467015 3.909462 5.561591 2.835568 0.000000 6 N 5.948847 5.217715 6.191740 3.085857 1.360883 7 N 7.665966 5.375298 5.454622 4.409327 2.199203 8 N 2.570301 5.242351 7.478328 2.800280 4.353944 9 N 9.386928 12.670360 13.244083 9.041462 10.088442 10 C 7.237335 5.885186 6.081229 4.008853 2.089727 11 C 6.635868 4.065351 5.083886 3.739140 1.354287 12 C 4.105279 3.018238 5.821647 2.433368 1.447445 13 C 4.055346 2.885789 4.896902 1.409355 2.495045 14 C 2.863753 3.000246 5.914128 2.449364 3.858630 15 C 3.747104 3.839686 5.656895 2.942873 5.056544 16 C 1.755019 4.203601 7.209978 2.961676 4.267191 17 C 1.729949 6.299659 9.591083 5.024805 5.914567 18 C 2.560588 6.321509 8.853119 4.119219 5.314171 19 C 8.226465 11.552916 12.341611 8.007686 9.090658 20 C 4.004634 7.603491 9.555816 4.787700 5.998847 21 C 4.728027 8.694381 10.911509 6.119737 7.005209 22 C 6.105015 9.920054 11.710627 7.000554 7.900406 23 C 6.798418 10.192399 11.298684 6.794758 7.926926 24 C 6.321956 9.281596 9.993231 5.621593 7.048344 25 C 5.002971 7.961724 9.052974 4.486394 6.034533 26 C 5.279989 2.385439 3.633930 2.362675 3.009355 27 C 6.458801 3.638645 2.355012 2.656096 3.629536 28 C 7.625610 4.093231 1.347701 4.044794 4.641416 29 C 7.854771 3.629997 2.357000 4.958127 5.122018 30 C 6.921649 2.353773 3.618482 4.807753 4.700705 31 C 5.597094 1.365809 4.075395 3.691068 3.682908 32 H 8.022091 6.959563 6.731510 4.735995 3.132041 33 H 6.825055 3.464031 4.817749 4.211071 2.141396 34 H 4.202165 4.795691 5.765993 0.975183 3.148345 35 H 2.855775 2.270712 6.238101 3.366146 4.146263 36 H 2.465134 7.208061 10.669494 6.087285 6.837023 37 H 4.452924 8.704219 11.436677 6.630520 7.276029 38 H 6.804135 10.781545 12.757101 8.026174 8.756560 39 H 7.145974 9.723134 9.834107 5.795654 7.359562 40 H 4.941515 7.344988 8.046683 3.621484 5.524829 41 H 6.616617 4.527158 2.594896 2.261665 3.733986 42 H 8.889259 4.520054 2.593330 6.000613 6.085432 43 H 7.344590 2.558531 4.520389 5.773906 5.432842 44 H 4.161897 2.311753 6.128573 3.369092 2.081802 45 H 3.523148 3.838518 6.769803 2.740150 2.043211 46 H 4.241843 4.673029 5.547662 2.586174 5.150451 47 H 3.504446 4.421808 6.632310 3.930697 5.970086 48 H 4.638297 3.520408 4.928465 3.329980 5.261114 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407500 6.388590 0.000000 9 N 9.063666 11.129780 7.648873 0.000000 10 C 1.324943 1.364652 5.690085 9.805389 0.000000 11 C 2.218037 1.321875 5.637199 11.241712 2.093288 12 C 2.437765 3.611281 3.354311 9.995632 3.476989 13 C 3.305630 4.371156 2.976434 10.014215 4.269248 14 C 4.620604 5.881177 2.483869 10.070194 5.720335 15 C 5.734418 6.879150 3.188643 10.395392 6.743944 16 C 4.707787 6.420022 1.304174 8.912798 5.971349 17 C 6.006913 8.039354 2.312487 7.784777 7.330625 18 C 5.197958 7.332920 1.385092 6.880173 6.502059 19 C 8.131584 10.261323 6.502465 1.163422 8.962066 20 C 5.551568 7.795747 2.467551 5.407881 6.767770 21 C 6.475234 8.745715 3.743697 4.842451 7.654551 22 C 7.180655 9.442243 4.889064 3.517078 8.245093 23 C 7.081614 9.284328 5.102111 2.596151 8.037633 24 C 6.239980 8.388059 4.255153 3.521022 7.188799 25 C 5.421107 7.603349 2.870924 4.846649 6.511351 26 C 4.042233 4.308602 4.446134 11.366596 4.634009 27 C 4.400394 4.340156 5.229767 11.565124 4.713257 28 C 5.483676 4.902856 6.583361 12.890476 5.558107 29 C 6.181285 5.404131 7.244740 13.964936 6.257837 30 C 5.932492 5.374269 6.705889 13.810810 6.197697 31 C 4.931624 4.848933 5.367520 12.575618 5.437270 32 H 2.102944 2.154305 6.307217 9.482742 1.081130 33 H 3.245756 2.150437 6.132120 12.194989 3.153666 34 H 3.136750 4.873062 1.995284 8.164392 4.235074 35 H 5.116663 6.150714 3.325908 10.966085 6.165016 36 H 6.872523 8.934605 3.354215 7.738021 8.185324 37 H 6.866842 9.104049 4.086545 5.645287 8.080159 38 H 8.019829 10.268823 5.849388 3.494917 9.057382 39 H 6.481448 8.498480 4.892969 3.502665 7.295593 40 H 4.999727 7.061790 2.517781 5.661065 6.057790 41 H 4.178012 4.367642 4.992678 10.777820 4.484167 42 H 7.123057 6.118635 8.320395 14.970641 7.074940 43 H 6.728118 6.071737 7.453702 14.708384 6.978939 44 H 3.270906 3.998612 4.063831 10.921826 4.142444 45 H 2.510573 4.205017 2.734110 9.157708 3.752654 46 H 5.600028 6.861757 3.004957 9.668218 6.583638 47 H 6.637780 7.884465 3.487359 10.582471 7.714405 48 H 6.081835 6.880421 4.192767 11.353958 6.944482 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347273 1.560902 0.000000 14 C 4.789370 2.564190 1.573183 0.000000 15 C 5.858948 3.936652 2.566861 1.540614 0.000000 16 C 5.450387 2.972935 2.529653 1.507691 2.492851 17 C 7.220869 4.778701 4.830766 3.932083 4.708255 18 C 6.652715 4.362958 4.280182 3.685126 4.376883 19 C 10.284807 8.919026 8.930366 8.938667 9.294476 20 C 7.337535 5.325629 5.285013 4.945251 5.505830 21 C 8.346577 6.378778 6.538769 6.165817 6.802697 22 C 9.205935 7.449931 7.601239 7.362791 7.916995 23 C 9.175138 7.630363 7.629786 7.559561 7.963977 24 C 8.262750 6.772597 6.586337 6.604495 6.893134 25 C 7.300041 5.577813 5.331447 5.240885 5.582511 26 C 3.241056 2.519113 1.528205 2.548405 3.021093 27 C 3.595482 3.579878 2.542331 3.645707 3.699850 28 C 4.246426 4.715331 3.818013 4.796905 4.710265 29 C 4.585217 5.072367 4.360218 5.148671 5.158207 30 C 4.306422 4.386888 3.855358 4.438994 4.693973 31 C 3.643475 3.108950 2.564277 3.132880 3.653945 32 H 3.135951 4.463434 5.196654 6.621808 7.587619 33 H 1.080769 2.873332 3.536397 4.856427 5.871263 34 H 4.268399 2.627136 1.934517 2.542980 3.137536 35 H 4.934798 2.773249 2.174988 1.092669 2.162326 36 H 8.144384 5.735852 5.889623 4.969864 5.710497 37 H 8.618617 6.545765 6.838192 6.337059 7.084511 38 H 10.055568 8.316734 8.566747 8.297012 8.898154 39 H 8.484529 7.220494 6.920245 7.075914 7.230573 40 H 6.729494 5.082058 4.605572 4.609569 4.805463 41 H 3.862710 3.821754 2.738221 3.893446 3.849380 42 H 5.410337 6.117260 5.443422 6.201415 6.127874 43 H 4.977434 5.063130 4.699989 5.107096 5.406257 44 H 2.766647 1.091129 2.192066 2.835511 4.255813 45 H 3.325290 1.090246 2.185450 2.754720 4.194367 46 H 5.999401 4.215917 2.773697 2.168125 1.091679 47 H 6.828013 4.737525 3.522132 2.180270 1.093276 48 H 5.832545 4.259776 2.828259 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446400 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758816 6.635274 5.716770 0.000000 20 C 3.605479 2.543496 1.472415 4.244471 0.000000 21 C 4.739992 3.041686 2.509730 3.728041 1.405667 22 C 5.996026 4.422628 3.783614 2.459264 2.430314 23 C 6.343033 5.227369 4.284056 1.432732 2.811743 24 C 5.549455 4.957935 3.771887 2.460846 2.429818 25 C 4.162846 3.774349 2.491678 3.730491 1.405259 26 C 3.876212 6.263675 5.776286 10.311028 6.779810 27 C 4.903554 7.279303 6.601142 10.574746 7.415968 28 C 6.160158 8.572629 7.957317 11.920208 8.801656 29 C 6.600746 9.015213 8.588248 12.954900 9.583139 30 C 5.880930 8.223015 7.978072 12.750067 9.107336 31 C 4.529794 6.853299 6.614052 11.494410 7.765744 32 H 6.754219 7.927602 7.009403 8.735048 7.060667 33 H 5.728110 7.641389 7.205278 11.208744 8.040126 34 H 2.512999 4.260463 3.235790 7.105550 3.817638 35 H 2.123483 4.279264 4.344738 9.821034 5.712843 36 H 3.505887 1.079785 2.212417 6.628443 2.942831 37 H 4.851034 2.753403 2.735396 4.592862 2.164138 38 H 6.887003 5.087433 4.658455 2.677260 3.413850 39 H 6.187890 5.896859 4.641167 2.680514 3.412981 40 H 3.776499 4.041769 2.689429 4.604382 2.152912 41 H 4.935829 7.197931 6.344248 9.831011 6.973424 42 H 7.666968 10.083771 9.667140 13.976287 10.656426 43 H 6.514790 8.766260 8.664324 13.629484 9.868489 44 H 3.383654 5.123781 4.980976 9.829573 6.085387 45 H 2.562649 3.914054 3.504157 8.066862 4.427405 46 H 2.773461 4.833454 4.219203 8.604480 5.112965 47 H 2.706072 4.527663 4.430323 9.473051 5.615154 48 H 3.444870 5.739236 5.430045 10.269110 6.550528 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056534 9.095796 9.049580 7.933930 6.724025 27 C 8.749936 9.656572 9.412095 8.184991 7.101152 28 C 10.136341 11.045066 10.780464 9.535009 8.474060 29 C 10.879603 11.888234 11.752361 10.563532 9.421168 30 C 10.338520 11.446463 11.473127 10.378519 9.147817 31 C 8.974769 10.105391 10.189666 9.143799 7.881692 32 H 7.855984 8.274808 7.956540 7.160729 6.681156 33 H 9.078647 10.023371 10.049128 9.118293 8.074642 34 H 5.150973 6.029261 5.858534 4.725094 3.545956 35 H 6.823446 8.092379 8.418697 7.550269 6.173363 36 H 2.939043 4.264735 5.292384 5.299052 4.298818 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150587 1.084555 2.158757 3.410030 3.878070 39 H 3.876540 3.410334 2.157938 1.084567 2.150665 40 H 3.398993 3.877041 3.402011 2.146149 1.083502 41 H 8.325484 9.117197 8.739818 7.459924 6.478222 42 H 11.958566 12.956562 12.793321 11.585417 10.464626 43 H 11.051248 12.211770 12.323797 11.277215 10.013843 44 H 7.057101 8.207285 8.512230 7.725222 6.493838 45 H 5.382538 6.473509 6.758711 6.023389 4.835881 46 H 6.474205 7.459736 7.337202 6.171949 4.941978 47 H 6.820098 7.975186 8.127811 7.152635 5.839746 48 H 7.862405 8.963501 8.961280 7.839308 6.557023 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389584 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450529 2.795530 2.389639 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608528 5.552694 6.370220 7.159439 7.203400 33 H 3.046370 3.482213 3.864018 3.894179 3.497781 34 H 3.210471 3.628374 5.017538 5.901056 5.656545 35 H 2.760784 4.045451 5.002273 5.054810 4.096377 36 H 7.316616 8.353892 9.641772 10.052968 9.215738 37 H 8.362588 9.194758 10.564953 11.193139 10.528478 38 H 10.075351 10.680461 12.069467 12.882077 12.394457 39 H 8.152805 8.219688 9.519482 10.642620 10.599174 40 H 5.901704 6.164507 7.518505 8.516784 8.335205 41 H 2.150438 1.081448 2.148979 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735111 3.975683 4.905541 4.957446 4.026892 45 H 3.466034 4.490316 5.710145 6.129018 5.425073 46 H 3.341352 3.693095 4.797936 5.510388 5.281690 47 H 4.030026 4.760409 5.691282 6.022918 5.463814 48 H 2.684624 3.214286 3.975766 4.304627 3.919469 31 32 33 34 35 31 C 0.000000 32 H 6.478362 0.000000 33 H 3.043898 4.167445 0.000000 34 H 4.450261 4.861947 4.851615 0.000000 35 H 2.821432 7.141199 4.800962 3.538619 0.000000 36 H 7.849387 8.732323 8.573183 5.297250 5.226280 37 H 9.144980 8.351099 9.286515 5.692270 6.842754 38 H 11.039562 9.045861 10.877634 7.055895 8.965063 39 H 9.438866 7.172314 9.364310 4.994295 8.083592 40 H 7.124825 6.295258 7.463721 2.746007 5.624409 41 H 3.373394 5.179407 4.030208 3.191449 4.534351 42 H 3.394537 7.931514 4.656366 6.953835 6.063530 43 H 2.135925 8.004482 4.045220 6.574025 4.562386 44 H 2.793725 5.177804 2.739590 3.623331 2.602759 45 H 4.102853 4.600615 3.820590 2.524056 3.065587 46 H 4.280472 7.318532 6.165946 2.697501 3.063262 47 H 4.465694 8.553280 6.812672 3.957095 2.528874 48 H 3.114182 7.831493 5.680814 3.791719 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317132 0.000000 38 H 4.726815 2.461832 0.000000 39 H 6.313655 4.961178 4.304434 0.000000 40 H 4.768529 4.301878 4.961564 2.477191 0.000000 41 H 8.273629 8.881361 10.163115 7.390560 5.495508 42 H 11.117510 12.276683 13.954817 11.624518 9.541398 43 H 9.708795 11.156314 13.127265 11.552073 9.245109 44 H 6.014423 7.080919 9.019220 8.232724 6.046730 45 H 4.819577 5.503857 7.300444 6.585264 4.514195 46 H 5.847154 6.912971 8.486589 6.394271 4.059112 47 H 5.423652 7.010768 8.907459 7.566588 5.176801 48 H 6.739565 8.146675 9.955342 8.100000 5.714615 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464172 5.954514 4.501020 0.000000 45 H 4.570538 7.184635 6.069117 1.775148 0.000000 46 H 3.531456 6.473051 6.116028 4.770347 4.395222 47 H 4.927672 6.944875 6.045172 4.950742 4.850771 48 H 3.565331 5.207895 4.621229 4.449632 4.754612 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319811 0.0727030 0.0650475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2301569567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1715177806 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000015 0.000005 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000004 -0.000000542 -0.000000445 2 9 0.000000049 -0.000000307 -0.000000284 3 9 0.000000535 0.000000411 0.000000294 4 8 0.000000138 0.000000194 -0.000000027 5 7 -0.000000487 0.000000152 0.000000184 6 7 -0.000000400 0.000000318 0.000000195 7 7 -0.000000456 0.000000480 0.000000383 8 7 0.000000018 -0.000000168 -0.000000259 9 7 -0.000000222 0.000000430 0.000000351 10 6 -0.000000555 0.000000366 0.000000361 11 6 -0.000000227 0.000000063 0.000000338 12 6 -0.000000205 -0.000000110 -0.000000011 13 6 0.000000043 -0.000000087 -0.000000005 14 6 0.000000172 -0.000000216 -0.000000186 15 6 0.000000519 -0.000000175 -0.000000174 16 6 0.000000099 -0.000000256 -0.000000264 17 6 -0.000000156 -0.000000428 -0.000000406 18 6 -0.000000043 -0.000000207 -0.000000089 19 6 -0.000000170 0.000000327 0.000000267 20 6 -0.000000100 -0.000000099 -0.000000016 21 6 -0.000000233 -0.000000160 -0.000000077 22 6 -0.000000291 0.000000009 -0.000000045 23 6 -0.000000157 0.000000185 0.000000152 24 6 0.000000025 0.000000218 0.000000269 25 6 0.000000039 0.000000118 0.000000110 26 6 0.000000208 -0.000000124 0.000000059 27 6 0.000000366 0.000000172 0.000000100 28 6 0.000000460 0.000000177 0.000000185 29 6 0.000000337 0.000000113 0.000000034 30 6 0.000000191 -0.000000093 -0.000000124 31 6 -0.000000031 -0.000000096 -0.000000149 32 1 -0.000000587 0.000000573 0.000000506 33 1 -0.000000368 0.000000184 0.000000107 34 1 0.000000083 0.000000066 0.000000167 35 1 0.000000151 -0.000000393 -0.000000319 36 1 -0.000000235 -0.000000530 -0.000000420 37 1 -0.000000335 -0.000000319 -0.000000207 38 1 -0.000000420 -0.000000058 -0.000000030 39 1 0.000000133 0.000000383 0.000000299 40 1 0.000000178 0.000000152 0.000000066 41 1 0.000000345 0.000000317 0.000000213 42 1 0.000000433 0.000000133 0.000000045 43 1 0.000000190 -0.000000223 -0.000000198 44 1 -0.000000354 -0.000000186 -0.000000121 45 1 -0.000000313 -0.000000087 -0.000000064 46 1 0.000000521 -0.000000080 -0.000000156 47 1 0.000000550 -0.000000383 -0.000000361 48 1 0.000000568 -0.000000212 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000587 RMS 0.000000276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000031 Search for a local minimum. Step number 88 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 24 26 27 28 29 30 35 36 40 41 45 46 47 48 20 49 50 51 52 53 54 55 56 58 61 66 68 70 71 72 73 76 78 79 80 81 82 83 84 85 87 88 DE= -4.87D-11 DEPred=-2.91D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00203 0.00250 0.00320 0.00349 0.00398 Eigenvalues --- 0.00760 0.00880 0.00966 0.01461 0.01574 Eigenvalues --- 0.01725 0.01776 0.01890 0.01986 0.02034 Eigenvalues --- 0.02054 0.02084 0.02103 0.02122 0.02149 Eigenvalues --- 0.02160 0.02165 0.02180 0.02185 0.02194 Eigenvalues --- 0.02214 0.02238 0.02298 0.02317 0.02464 Eigenvalues --- 0.02498 0.03441 0.03923 0.04298 0.04665 Eigenvalues --- 0.04720 0.05264 0.05326 0.05455 0.05543 Eigenvalues --- 0.05580 0.05733 0.06183 0.06973 0.07277 Eigenvalues --- 0.07488 0.08017 0.08369 0.09886 0.12437 Eigenvalues --- 0.12639 0.14035 0.14502 0.14716 0.15420 Eigenvalues --- 0.15554 0.15739 0.15804 0.15932 0.16011 Eigenvalues --- 0.16036 0.16045 0.16238 0.16733 0.17710 Eigenvalues --- 0.18586 0.19217 0.19785 0.20078 0.20957 Eigenvalues --- 0.21938 0.22172 0.22326 0.22650 0.23028 Eigenvalues --- 0.23290 0.23806 0.23987 0.24221 0.24457 Eigenvalues --- 0.24878 0.25153 0.25300 0.25781 0.26568 Eigenvalues --- 0.27264 0.27993 0.28524 0.29444 0.29840 Eigenvalues --- 0.31133 0.31965 0.32519 0.34010 0.34167 Eigenvalues --- 0.34369 0.34416 0.34959 0.35059 0.35286 Eigenvalues --- 0.35383 0.35416 0.35499 0.35621 0.35748 Eigenvalues --- 0.36037 0.36318 0.36386 0.36817 0.37519 Eigenvalues --- 0.37966 0.38846 0.39370 0.39971 0.40862 Eigenvalues --- 0.42695 0.43827 0.44522 0.44706 0.45395 Eigenvalues --- 0.45572 0.46438 0.46734 0.47072 0.47196 Eigenvalues --- 0.47759 0.48685 0.49286 0.50029 0.51212 Eigenvalues --- 0.52234 0.53578 0.54647 0.55792 0.58137 Eigenvalues --- 0.61652 0.62926 1.24429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-8.86839426D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03332181D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 -0.00000 0.00000 -0.00000 -0.00000 3.31650 R2 3.26913 -0.00000 0.00000 -0.00000 -0.00000 3.26913 R3 2.58101 -0.00000 0.00000 -0.00000 -0.00000 2.58100 R4 2.54679 -0.00000 0.00000 -0.00000 -0.00000 2.54678 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00000 0.00000 0.00000 0.00000 1.84283 R7 2.57170 -0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55923 0.00000 0.00000 -0.00000 -0.00000 2.55923 R9 2.73528 0.00000 0.00000 -0.00000 -0.00000 2.73528 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57882 -0.00000 0.00000 0.00000 0.00000 2.57882 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.46453 -0.00000 0.00000 -0.00000 -0.00000 2.46453 R14 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R18 2.94968 0.00000 0.00000 0.00000 0.00000 2.94968 R19 2.06194 0.00000 0.00000 0.00000 0.00000 2.06194 R20 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R21 2.97288 -0.00000 0.00000 -0.00000 -0.00000 2.97288 R22 2.88789 -0.00000 0.00000 -0.00000 -0.00000 2.88789 R23 2.91134 -0.00000 0.00000 -0.00000 -0.00000 2.91134 R24 2.84912 -0.00000 0.00000 -0.00000 -0.00000 2.84912 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78246 0.00000 0.00000 -0.00000 -0.00000 2.78246 R32 2.70747 -0.00000 0.00000 -0.00000 -0.00000 2.70747 R33 2.65633 -0.00000 0.00000 -0.00000 -0.00000 2.65633 R34 2.65555 0.00000 0.00000 -0.00000 -0.00000 2.65555 R35 2.62256 -0.00000 0.00000 -0.00000 -0.00000 2.62256 R36 2.05030 -0.00000 0.00000 -0.00000 -0.00000 2.05030 R37 2.65600 -0.00000 0.00000 -0.00000 -0.00000 2.65600 R38 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R39 2.65394 -0.00000 0.00000 -0.00000 -0.00000 2.65394 R40 2.62461 0.00000 0.00000 0.00000 0.00000 2.62461 R41 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 R43 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R44 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62609 R48 2.63539 0.00000 0.00000 0.00000 0.00000 2.63539 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62202 0.00000 0.00000 -0.00000 -0.00000 2.62202 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 -0.00000 0.00000 -0.00000 -0.00000 1.55631 A2 1.86805 -0.00000 0.00000 0.00000 0.00000 1.86805 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10197 -0.00000 0.00000 -0.00000 -0.00000 2.10197 A5 2.26482 0.00000 0.00000 0.00000 0.00000 2.26482 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78651 -0.00000 0.00000 -0.00000 -0.00000 1.78651 A8 1.96732 -0.00000 0.00000 -0.00000 -0.00000 1.96732 A9 2.01421 0.00000 0.00000 0.00000 0.00000 2.01421 A10 2.12105 -0.00000 0.00000 0.00000 0.00000 2.12105 A11 2.14790 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14231 -0.00000 0.00000 0.00000 0.00000 2.14231 A14 2.21194 -0.00000 0.00000 -0.00000 -0.00000 2.21194 A15 1.95501 0.00000 0.00000 0.00000 0.00000 1.95501 A16 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A17 1.85699 -0.00000 0.00000 -0.00000 -0.00000 1.85699 A18 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A19 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A20 1.90124 0.00000 0.00000 -0.00000 -0.00000 1.90124 A21 1.91836 -0.00000 0.00000 0.00000 0.00000 1.91836 A22 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A23 1.86778 -0.00000 0.00000 -0.00000 -0.00000 1.86778 A24 1.91640 -0.00000 0.00000 -0.00000 -0.00000 1.91640 A25 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92630 -0.00000 0.00000 -0.00000 -0.00000 1.92630 A29 1.88476 0.00000 0.00000 -0.00000 -0.00000 1.88476 A30 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A31 1.90622 -0.00000 0.00000 0.00000 0.00000 1.90622 A32 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93021 0.00000 0.00000 0.00000 0.00000 1.93021 A35 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A36 1.90211 -0.00000 0.00000 -0.00000 -0.00000 1.90211 A37 1.89434 -0.00000 0.00000 -0.00000 -0.00000 1.89434 A38 1.89425 -0.00000 0.00000 -0.00000 -0.00000 1.89425 A39 1.98098 0.00000 0.00000 0.00000 0.00000 1.98098 A40 2.13902 -0.00000 0.00000 -0.00000 -0.00000 2.13902 A41 2.16315 -0.00000 0.00000 -0.00000 -0.00000 2.16315 A42 1.93167 0.00000 0.00000 0.00000 0.00000 1.93167 A43 2.11000 -0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24122 0.00000 0.00000 0.00000 0.00000 2.24122 A45 1.98841 -0.00000 0.00000 -0.00000 -0.00000 1.98841 A46 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A47 2.21080 0.00000 0.00000 0.00000 0.00000 2.21080 A48 2.11830 -0.00000 0.00000 -0.00000 -0.00000 2.11830 A49 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A50 2.07144 -0.00000 0.00000 0.00000 0.00000 2.07144 A51 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A52 2.09641 0.00000 0.00000 -0.00000 -0.00000 2.09641 A53 2.07621 -0.00000 0.00000 0.00000 0.00000 2.07621 A54 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A55 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A56 2.08843 0.00000 0.00000 0.00000 0.00000 2.08843 A57 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A58 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A59 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A60 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A61 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A62 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A64 2.08068 0.00000 0.00000 -0.00000 -0.00000 2.08068 A65 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13486 0.00000 0.00000 0.00000 0.00000 2.13486 A68 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 A69 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 -0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13692 0.00000 0.00000 -0.00000 -0.00000 2.13692 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07922 -0.00000 0.00000 0.00000 0.00000 2.07922 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A81 2.08230 0.00000 0.00000 0.00000 0.00000 2.08230 A82 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 A83 2.15023 -0.00000 0.00000 -0.00000 -0.00000 2.15023 A84 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 A85 3.14451 0.00000 0.00000 0.00000 0.00000 3.14451 D1 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D2 3.13233 0.00000 0.00000 0.00000 0.00000 3.13233 D3 0.00741 -0.00000 0.00000 0.00000 0.00000 0.00741 D4 -3.11018 -0.00000 0.00000 0.00000 0.00000 -3.11018 D5 1.16545 -0.00000 0.00000 0.00000 0.00000 1.16545 D6 -0.95004 0.00000 0.00000 0.00000 0.00000 -0.95004 D7 -3.04872 0.00000 0.00000 0.00000 0.00000 -3.04872 D8 0.01089 0.00000 0.00000 0.00000 0.00000 0.01089 D9 3.06182 0.00000 0.00000 -0.00000 -0.00000 3.06182 D10 -0.01325 -0.00000 0.00000 -0.00000 -0.00000 -0.01325 D11 3.12866 0.00000 0.00000 0.00000 0.00000 3.12866 D12 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D13 0.08880 0.00000 0.00000 0.00000 0.00000 0.08880 D14 -1.58484 0.00000 0.00000 0.00000 0.00000 -1.58484 D15 2.55981 0.00000 0.00000 0.00000 0.00000 2.55981 D16 0.50870 0.00000 0.00000 0.00000 0.00000 0.50870 D17 1.44553 0.00000 0.00000 0.00000 0.00000 1.44553 D18 -0.69301 -0.00000 0.00000 0.00000 0.00000 -0.69301 D19 -2.74412 0.00000 0.00000 0.00000 0.00000 -2.74412 D20 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D21 3.12873 -0.00000 0.00000 -0.00000 -0.00000 3.12873 D22 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D23 -3.13618 -0.00000 0.00000 -0.00000 -0.00000 -3.13618 D24 0.00909 0.00000 0.00000 0.00000 0.00000 0.00909 D25 -3.13284 -0.00000 0.00000 -0.00000 -0.00000 -3.13284 D26 -0.00680 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D27 -3.13937 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D28 0.01285 0.00000 0.00000 0.00000 0.00000 0.01286 D29 -3.13896 0.00000 0.00000 0.00000 0.00000 -3.13896 D30 0.90719 -0.00000 0.00000 0.00000 0.00000 0.90719 D31 3.02784 -0.00000 0.00000 0.00000 0.00000 3.02784 D32 -1.13748 -0.00000 0.00000 0.00000 0.00000 -1.13748 D33 3.03722 0.00000 0.00000 0.00000 0.00000 3.03723 D34 -1.12530 0.00000 0.00000 0.00000 0.00000 -1.12530 D35 0.99256 0.00000 0.00000 0.00000 0.00000 0.99256 D36 -1.15163 -0.00000 0.00000 0.00000 0.00000 -1.15163 D37 0.96903 0.00000 0.00000 0.00000 0.00000 0.96903 D38 3.08689 -0.00000 0.00000 0.00000 0.00000 3.08689 D39 -1.01873 0.00000 0.00000 0.00000 0.00000 -1.01873 D40 1.10891 0.00000 0.00000 0.00000 0.00000 1.10891 D41 -3.10820 -0.00000 0.00000 0.00000 0.00000 -3.10820 D42 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D43 -1.00774 0.00000 0.00000 0.00000 0.00000 -1.00774 D44 1.05834 0.00000 0.00000 0.00000 0.00000 1.05834 D45 1.04294 -0.00000 0.00000 0.00000 0.00000 1.04294 D46 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D47 -1.04652 -0.00000 0.00000 0.00000 0.00000 -1.04652 D48 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0.00000 0.02069 D103 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D104 3.12810 -0.00000 0.00000 -0.00000 -0.00000 3.12810 D105 -0.02575 0.00000 0.00000 0.00000 0.00000 -0.02575 D106 3.10602 -0.00000 0.00000 -0.00000 -0.00000 3.10602 D107 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13252 D108 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00229 D111 0.01289 0.00000 0.00000 0.00000 0.00000 0.01289 D112 -3.12686 0.00000 0.00000 0.00000 0.00000 -3.12686 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14126 D114 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D115 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D116 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D119 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D120 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D121 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D122 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00150 D123 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.131875D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012837 7.924342 6.660126 2 9 0 -2.047353 10.794583 2.836743 3 9 0 2.376558 9.523827 -0.064615 4 8 0 1.081048 8.395019 4.428874 5 7 0 1.118275 11.148974 5.103257 6 7 0 2.119151 10.854317 5.977000 7 7 0 2.779791 12.463120 4.512595 8 7 0 -0.512581 7.355218 6.483315 9 7 0 3.788990 4.320005 12.032120 10 6 0 3.084692 11.670571 5.580854 11 6 0 1.538749 12.101065 4.236760 12 6 0 -0.117580 10.395733 5.122930 13 6 0 -0.068499 9.165837 4.163054 14 6 0 -1.364869 8.293857 4.347393 15 6 0 -1.341895 7.065299 3.418088 16 6 0 -1.496071 7.845179 5.780782 17 6 0 -2.218982 7.247900 8.040323 18 6 0 -0.892237 7.016360 7.771538 19 6 0 2.999902 4.781365 11.312372 20 6 0 0.106390 6.451573 8.694448 21 6 0 -0.134377 6.378050 10.077389 22 6 0 0.807506 5.830396 10.936992 23 6 0 2.025055 5.346969 10.427789 24 6 0 2.280104 5.425265 9.048957 25 6 0 1.329640 5.971712 8.196306 26 6 0 0.045847 9.656483 2.720279 27 6 0 1.172538 9.349271 1.951805 28 6 0 1.280196 9.835486 0.654520 29 6 0 0.300893 10.631988 0.073379 30 6 0 -0.828028 10.946910 0.829185 31 6 0 -0.932512 10.457541 2.123324 32 1 0 4.041245 11.700795 6.083780 33 1 0 0.914539 12.485600 3.442685 34 1 0 0.968412 8.011565 5.318401 35 1 0 -2.228177 8.916148 4.099643 36 1 0 -2.765642 7.040889 8.948202 37 1 0 -1.057984 6.769540 10.490728 38 1 0 0.614187 5.780902 12.003030 39 1 0 3.220620 5.055699 8.655084 40 1 0 1.525118 6.026214 7.131978 41 1 0 1.961838 8.743145 2.375063 42 1 0 0.426968 10.992445 -0.940754 43 1 0 -1.626505 11.563833 0.433157 44 1 0 -0.946165 11.052336 4.852964 45 1 0 -0.255053 10.056683 6.149957 46 1 0 -0.444958 6.473758 3.611344 47 1 0 -2.223069 6.440138 3.585296 48 1 0 -1.332245 7.379108 2.371520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877366 0.000000 3 F 8.765048 5.440927 0.000000 4 O 4.686141 4.252021 4.810821 0.000000 5 N 5.467008 3.909461 5.561590 2.835569 0.000000 6 N 5.948841 5.217714 6.191735 3.085855 1.360883 7 N 7.665959 5.375296 5.454621 4.409329 2.199203 8 N 2.570301 5.242351 7.478327 2.800280 4.353945 9 N 9.386927 12.670360 13.244083 9.041462 10.088443 10 C 7.237328 5.885184 6.081224 4.008852 2.089727 11 C 6.635861 4.065350 5.083887 3.739142 1.354287 12 C 4.105272 3.018238 5.821647 2.433368 1.447445 13 C 4.055342 2.885789 4.896902 1.409355 2.495045 14 C 2.863752 3.000246 5.914128 2.449364 3.858630 15 C 3.747107 3.839687 5.656896 2.942873 5.056544 16 C 1.755019 4.203601 7.209978 2.961676 4.267190 17 C 1.729948 6.299656 9.591082 5.024803 5.914560 18 C 2.560588 6.321508 8.853118 4.119218 5.314168 19 C 8.226465 11.552916 12.341610 8.007686 9.090659 20 C 4.004634 7.603490 9.555815 4.787699 5.998845 21 C 4.728026 8.694377 10.911505 6.119734 7.005201 22 C 6.105014 9.920050 11.710624 7.000551 7.900399 23 C 6.798418 10.192399 11.298683 6.794758 7.926926 24 C 6.321956 9.281599 9.993234 5.621596 7.048351 25 C 5.002971 7.961727 9.052977 4.486397 6.034540 26 C 5.279986 2.385439 3.633930 2.362675 3.009355 27 C 6.458799 3.638645 2.355012 2.656095 3.629535 28 C 7.625609 4.093231 1.347701 4.044794 4.641415 29 C 7.854769 3.629997 2.357000 4.958126 5.122018 30 C 6.921646 2.353773 3.618482 4.807752 4.700704 31 C 5.597091 1.365809 4.075395 3.691068 3.682908 32 H 8.022085 6.959562 6.731503 4.735993 3.132041 33 H 6.825049 3.464031 4.817754 4.211075 2.141396 34 H 4.202164 4.795691 5.765993 0.975183 3.148346 35 H 2.855774 2.270712 6.238100 3.366146 4.146263 36 H 2.465134 7.208057 10.669493 6.087283 6.837015 37 H 4.452923 8.704212 11.436671 6.630514 7.276015 38 H 6.804135 10.781540 12.757096 8.026169 8.756550 39 H 7.145974 9.723138 9.834112 5.795659 7.359574 40 H 4.941514 7.344994 8.046688 3.621491 5.524844 41 H 6.616615 4.527158 2.594896 2.261664 3.733986 42 H 8.889257 4.520054 2.593330 6.000612 6.085431 43 H 7.344587 2.558531 4.520389 5.773905 5.432841 44 H 4.161888 2.311753 6.128573 3.369092 2.081802 45 H 3.523141 3.838519 6.769802 2.740150 2.043211 46 H 4.241847 4.673029 5.547662 2.586174 5.150451 47 H 3.504451 4.421810 6.632312 3.930697 5.970086 48 H 4.638299 3.520409 4.928468 3.329980 5.261115 6 7 8 9 10 6 N 0.000000 7 N 2.273582 0.000000 8 N 4.407500 6.388592 0.000000 9 N 9.063667 11.129782 7.648873 0.000000 10 C 1.324943 1.364652 5.690086 9.805391 0.000000 11 C 2.218036 1.321875 5.637201 11.241713 2.093288 12 C 2.437765 3.611282 3.354311 9.995632 3.476989 13 C 3.305628 4.371156 2.976434 10.014215 4.269247 14 C 4.620603 5.881177 2.483869 10.070194 5.720334 15 C 5.734417 6.879151 3.188641 10.395392 6.743943 16 C 4.707785 6.420021 1.304174 8.912797 5.971347 17 C 6.006908 8.039348 2.312487 7.784776 7.330619 18 C 5.197955 7.332918 1.385092 6.880173 6.502057 19 C 8.131584 10.261324 6.502464 1.163422 8.962067 20 C 5.551566 7.795746 2.467551 5.407881 6.767769 21 C 6.475225 8.745706 3.743696 4.842451 7.654542 22 C 7.180648 9.442235 4.889064 3.517078 8.245085 23 C 7.081614 9.284328 5.102111 2.596151 8.037634 24 C 6.239987 8.388068 4.255153 3.521022 7.188808 25 C 5.421114 7.603357 2.870924 4.846648 6.511359 26 C 4.042231 4.308602 4.446134 11.366596 4.634007 27 C 4.400391 4.340157 5.229767 11.565124 4.713254 28 C 5.483672 4.902855 6.583360 12.890476 5.558104 29 C 6.181282 5.404129 7.244739 13.964936 6.257833 30 C 5.932490 5.374268 6.705889 13.810810 6.197695 31 C 4.931622 4.848933 5.367520 12.575618 5.437268 32 H 2.102944 2.154305 6.307218 9.482744 1.081130 33 H 3.245756 2.150437 6.132123 12.194991 3.153666 34 H 3.136749 4.873064 1.995284 8.164392 4.235074 35 H 5.116662 6.150713 3.325908 10.966085 6.165015 36 H 6.872516 8.934597 3.354215 7.738021 8.185316 37 H 6.866828 9.104034 4.086544 5.645287 8.080144 38 H 8.019818 10.268811 5.849387 3.494916 9.057369 39 H 6.481461 8.498496 4.892970 3.502666 7.295608 40 H 4.999742 7.061807 2.517783 5.661065 6.057806 41 H 4.178007 4.367642 4.992677 10.777820 4.484163 42 H 7.123053 6.118633 8.320395 14.970641 7.074936 43 H 6.728116 6.071735 7.453703 14.708384 6.978937 44 H 3.270907 3.998613 4.063831 10.921824 4.142445 45 H 2.510573 4.205017 2.734111 9.157707 3.752654 46 H 5.600025 6.861757 3.004956 9.668218 6.583637 47 H 6.637778 7.884466 3.487357 10.582469 7.714403 48 H 6.081834 6.880423 4.192766 11.353958 6.944482 11 12 13 14 15 11 C 0.000000 12 C 2.537101 0.000000 13 C 3.347275 1.560902 0.000000 14 C 4.789371 2.564190 1.573182 0.000000 15 C 5.858949 3.936652 2.566860 1.540614 0.000000 16 C 5.450386 2.972933 2.529652 1.507690 2.492851 17 C 7.220862 4.778695 4.830763 3.932082 4.708257 18 C 6.652712 4.362955 4.280181 3.685125 4.376884 19 C 10.284808 8.919025 8.930365 8.938667 9.294475 20 C 7.337534 5.325627 5.285011 4.945251 5.505830 21 C 8.346568 6.378771 6.538765 6.165816 6.802698 22 C 9.205928 7.449925 7.601235 7.362789 7.916996 23 C 9.175138 7.630362 7.629785 7.559561 7.963976 24 C 8.262758 6.772601 6.586339 6.604496 6.893133 25 C 7.300049 5.577817 5.331449 5.240885 5.582509 26 C 3.241058 2.519113 1.528205 2.548405 3.021093 27 C 3.595484 3.579878 2.542331 3.645706 3.699851 28 C 4.246427 4.715331 3.818013 4.796905 4.710266 29 C 4.585217 5.072367 4.360217 5.148671 5.158208 30 C 4.306423 4.386888 3.855358 4.438994 4.693973 31 C 3.643476 3.108950 2.564277 3.132880 3.653945 32 H 3.135951 4.463434 5.196653 6.621807 7.587617 33 H 1.080769 2.873333 3.536400 4.856429 5.871267 34 H 4.268401 2.627136 1.934517 2.542980 3.137535 35 H 4.934798 2.773249 2.174988 1.092669 2.162326 36 H 8.144376 5.735844 5.889620 4.969863 5.710500 37 H 8.618602 6.545753 6.838185 6.337057 7.084512 38 H 10.055557 8.316725 8.566741 8.297011 8.898155 39 H 8.484543 7.220501 6.920250 7.075915 7.230571 40 H 6.729509 5.082068 4.605578 4.609571 4.805459 41 H 3.862712 3.821753 2.738220 3.893446 3.849380 42 H 5.410337 6.117259 5.443422 6.201415 6.127875 43 H 4.977434 5.063130 4.699989 5.107096 5.406258 44 H 2.766648 1.091129 2.192066 2.835510 4.255812 45 H 3.325289 1.090246 2.185450 2.754720 4.194367 46 H 5.999403 4.215917 2.773697 2.168125 1.091679 47 H 6.828015 4.737524 3.522132 2.180270 1.093276 48 H 5.832548 4.259777 2.828259 2.177592 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446399 0.000000 18 C 2.239345 1.373357 0.000000 19 C 7.758816 6.635273 5.716770 0.000000 20 C 3.605478 2.543496 1.472415 4.244470 0.000000 21 C 4.739991 3.041686 2.509729 3.728041 1.405667 22 C 5.996025 4.422628 3.783614 2.459264 2.430314 23 C 6.343033 5.227369 4.284055 1.432732 2.811742 24 C 5.549456 4.957935 3.771887 2.460846 2.429818 25 C 4.162846 3.774349 2.491678 3.730491 1.405259 26 C 3.876211 6.263672 5.776285 10.311027 6.779809 27 C 4.903553 7.279301 6.601141 10.574746 7.415967 28 C 6.160157 8.572627 7.957316 11.920207 8.801655 29 C 6.600745 9.015211 8.588247 12.954899 9.583138 30 C 5.880929 8.223013 7.978070 12.750067 9.107335 31 C 4.529793 6.853297 6.614051 11.494410 7.765743 32 H 6.754217 7.927596 7.009401 8.735049 7.060666 33 H 5.728110 7.641383 7.205276 11.208745 8.040125 34 H 2.512998 4.260461 3.235789 7.105549 3.817637 35 H 2.123483 4.279264 4.344737 9.821034 5.712843 36 H 3.505887 1.079785 2.212417 6.628443 2.942831 37 H 4.851032 2.753403 2.735395 4.592861 2.164138 38 H 6.887002 5.087433 4.658454 2.677260 3.413850 39 H 6.187890 5.896859 4.641167 2.680514 3.412981 40 H 3.776499 4.041768 2.689429 4.604382 2.152912 41 H 4.935828 7.197929 6.344247 9.831011 6.973422 42 H 7.666968 10.083769 9.667139 13.976287 10.656425 43 H 6.514790 8.766258 8.664323 13.629484 9.868488 44 H 3.383651 5.123773 4.980972 9.829571 6.085384 45 H 2.562648 3.914047 3.504153 8.066860 4.427403 46 H 2.773462 4.833457 4.219204 8.604480 5.112966 47 H 2.706072 4.527666 4.430323 9.473049 5.615153 48 H 3.444870 5.739238 5.430045 10.269109 6.550528 21 22 23 24 25 21 C 0.000000 22 C 1.387798 0.000000 23 C 2.418482 1.405495 0.000000 24 C 2.791986 2.428446 1.404406 0.000000 25 C 2.418042 2.793555 2.419384 1.388884 0.000000 26 C 8.056530 9.095792 9.049580 7.933933 6.724027 27 C 8.749932 9.656569 9.412094 8.184993 7.101154 28 C 10.136338 11.045063 10.780463 9.535012 8.474063 29 C 10.879599 11.888231 11.752360 10.563534 9.421170 30 C 10.338516 11.446460 11.473126 10.378521 9.147820 31 C 8.974765 10.105388 10.189666 9.143801 7.881695 32 H 7.855975 8.274800 7.956541 7.160738 6.681165 33 H 9.078640 10.023364 10.049129 9.118301 8.074650 34 H 5.150969 6.029258 5.858533 4.725097 3.545959 35 H 6.823444 8.092377 8.418697 7.550270 6.173364 36 H 2.939044 4.264735 5.292384 5.299052 4.298817 37 H 1.084972 2.135695 3.395998 3.876675 3.406119 38 H 2.150587 1.084555 2.158757 3.410030 3.878070 39 H 3.876540 3.410334 2.157938 1.084567 2.150665 40 H 3.398994 3.877041 3.402011 2.146149 1.083502 41 H 8.325480 9.117193 8.739817 7.459926 6.478225 42 H 11.958562 12.956558 12.793320 11.585419 10.464628 43 H 11.051244 12.211767 12.323796 11.277217 10.013846 44 H 7.057093 8.207278 8.512229 7.725225 6.493841 45 H 5.382529 6.473502 6.758709 6.023393 4.835885 46 H 6.474207 7.459738 7.337202 6.171948 4.941976 47 H 6.820100 7.975186 8.127809 7.152631 5.839742 48 H 7.862406 8.963501 8.961279 7.839308 6.557022 26 27 28 29 30 26 C 0.000000 27 C 1.397986 0.000000 28 C 2.413093 1.389583 0.000000 29 C 2.832444 2.435901 1.389667 0.000000 30 C 2.450529 2.795530 2.389640 1.394590 0.000000 31 C 1.398297 2.385145 2.727712 2.398749 1.387514 32 H 5.608525 5.552690 6.370215 7.159435 7.203397 33 H 3.046375 3.482219 3.864023 3.894183 3.497783 34 H 3.210470 3.628374 5.017537 5.901055 5.656545 35 H 2.760783 4.045450 5.002272 5.054810 4.096377 36 H 7.316613 8.353890 9.641770 10.052966 9.215736 37 H 8.362581 9.194752 10.564947 11.193133 10.528471 38 H 10.075346 10.680456 12.069461 12.882071 12.394451 39 H 8.152810 8.219693 9.519487 10.642625 10.599179 40 H 5.901710 6.164512 7.518510 8.516789 8.335211 41 H 2.150438 1.081448 2.148979 3.409430 3.876812 42 H 3.915764 3.409221 2.147429 1.083646 2.170200 43 H 3.415504 3.878816 3.388966 2.170861 1.083973 44 H 2.735112 3.975683 4.905542 4.957447 4.026893 45 H 3.466034 4.490315 5.710144 6.129017 5.425073 46 H 3.341351 3.693094 4.797935 5.510388 5.281689 47 H 4.030026 4.760410 5.691283 6.022919 5.463816 48 H 2.684625 3.214288 3.975768 4.304628 3.919470 31 32 33 34 35 31 C 0.000000 32 H 6.478360 0.000000 33 H 3.043901 4.167445 0.000000 34 H 4.450261 4.861947 4.851619 0.000000 35 H 2.821431 7.141198 4.800963 3.538619 0.000000 36 H 7.849384 8.732316 8.573175 5.297248 5.226279 37 H 9.144974 8.351084 9.286501 5.692265 6.842751 38 H 11.039557 9.045848 10.877624 7.055891 8.965061 39 H 9.438871 7.172331 9.364323 4.994300 8.083594 40 H 7.124830 6.295274 7.463736 2.746015 5.624410 41 H 3.373394 5.179402 4.030214 3.191448 4.534350 42 H 3.394537 7.931509 4.656369 6.953835 6.063530 43 H 2.135925 8.004479 4.045221 6.574025 4.562386 44 H 2.793725 5.177805 2.739590 3.623331 2.602757 45 H 4.102854 4.600615 3.820590 2.524056 3.065587 46 H 4.280472 7.318530 6.165949 2.697500 3.063262 47 H 4.465694 8.553278 6.812675 3.957093 2.528874 48 H 3.114183 7.831491 5.680819 3.791719 2.480241 36 37 38 39 40 36 H 0.000000 37 H 2.317135 0.000000 38 H 4.726815 2.461832 0.000000 39 H 6.313654 4.961178 4.304434 0.000000 40 H 4.768528 4.301877 4.961564 2.477192 0.000000 41 H 8.273627 8.881355 10.163109 7.390565 5.495514 42 H 11.117508 12.276676 13.954811 11.624523 9.541403 43 H 9.708792 11.156307 13.127259 11.552078 9.245115 44 H 6.014414 7.080906 9.019210 8.232731 6.046738 45 H 4.819569 5.503844 7.300434 6.585271 4.514205 46 H 5.847158 6.912974 8.486591 6.394268 4.059108 47 H 5.423656 7.010772 8.907460 7.566582 5.176793 48 H 6.739567 8.146676 9.955343 8.099999 5.714614 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.464172 5.954514 4.501020 0.000000 45 H 4.570537 7.184635 6.069117 1.775148 0.000000 46 H 3.531456 6.473051 6.116027 4.770346 4.395221 47 H 4.927673 6.944877 6.045173 4.950741 4.850770 48 H 3.565333 5.207897 4.621230 4.449632 4.754612 46 47 48 46 H 0.000000 47 H 1.778619 0.000000 48 H 1.773162 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319812 0.0727030 0.0650475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2304077090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.1717685322 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000004 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.48180296 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000001 -0.000000541 -0.000000523 2 9 -0.000000030 -0.000000335 -0.000000254 3 9 0.000000531 0.000000405 0.000000277 4 8 0.000000082 0.000000146 0.000000139 5 7 -0.000000396 0.000000037 0.000000185 6 7 -0.000000411 0.000000279 0.000000325 7 7 -0.000000440 0.000000271 0.000000482 8 7 -0.000000095 0.000000002 -0.000000323 9 7 -0.000000174 0.000000412 0.000000379 10 6 -0.000000497 0.000000553 0.000000268 11 6 -0.000000305 0.000000316 0.000000182 12 6 -0.000000307 -0.000000131 -0.000000029 13 6 -0.000000010 -0.000000033 -0.000000103 14 6 0.000000166 -0.000000212 -0.000000113 15 6 0.000000505 -0.000000202 -0.000000226 16 6 0.000000131 -0.000000291 -0.000000325 17 6 -0.000000192 -0.000000422 -0.000000290 18 6 -0.000000004 -0.000000294 -0.000000131 19 6 -0.000000493 0.000000497 -0.000000005 20 6 -0.000000081 -0.000000094 -0.000000029 21 6 -0.000000189 -0.000000211 0.000000004 22 6 -0.000000012 -0.000000145 -0.000000078 23 6 -0.000000100 0.000000158 0.000000172 24 6 -0.000000005 0.000000216 0.000000513 25 6 0.000000179 0.000000044 0.000000145 26 6 0.000000294 -0.000000031 0.000000041 27 6 0.000000270 0.000000192 0.000000160 28 6 0.000000475 0.000000186 0.000000168 29 6 0.000000375 0.000000088 -0.000000022 30 6 0.000000179 -0.000000053 -0.000000157 31 6 0.000000144 -0.000000165 -0.000000036 32 1 -0.000000609 0.000000545 0.000000522 33 1 -0.000000384 0.000000111 0.000000112 34 1 0.000000147 0.000000099 0.000000045 35 1 0.000000146 -0.000000417 -0.000000309 36 1 -0.000000251 -0.000000559 -0.000000351 37 1 -0.000000414 -0.000000281 -0.000000206 38 1 -0.000000429 -0.000000058 -0.000000084 39 1 0.000000037 0.000000442 0.000000314 40 1 0.000000165 0.000000172 0.000000079 41 1 0.000000336 0.000000323 0.000000185 42 1 0.000000439 0.000000125 0.000000032 43 1 0.000000159 -0.000000207 -0.000000205 44 1 -0.000000271 -0.000000189 -0.000000115 45 1 -0.000000314 -0.000000072 -0.000000088 46 1 0.000000522 -0.000000088 -0.000000145 47 1 0.000000560 -0.000000370 -0.000000375 48 1 0.000000568 -0.000000218 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000609 RMS 0.000000283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000055 Search for a local minimum. Step number 89 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 44 45 46 47 48 20 49 50 51 52 53 54 55 56 58 61 62 64 65 66 68 70 71 72 73 75 76 78 79 80 81 82 83 84 85 87 89 DE= 1.50D-11 DEPred=-1.13D-12 R=-1.33D+01 Trust test=-1.33D+01 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 0 0 0 Eigenvalues --- -0.02518 0.00000 0.00106 0.00281 0.00401 Eigenvalues --- 0.00448 0.00689 0.00892 0.00923 0.01183 Eigenvalues --- 0.01301 0.01603 0.01722 0.01802 0.01947 Eigenvalues --- 0.02015 0.02020 0.02081 0.02093 0.02120 Eigenvalues --- 0.02125 0.02148 0.02160 0.02174 0.02186 Eigenvalues --- 0.02206 0.02234 0.02248 0.02264 0.02323 Eigenvalues --- 0.02402 0.02543 0.03118 0.03587 0.03895 Eigenvalues --- 0.04631 0.04680 0.05170 0.05338 0.05484 Eigenvalues --- 0.05522 0.05589 0.05896 0.06161 0.06748 Eigenvalues --- 0.07318 0.07554 0.08131 0.08707 0.10135 Eigenvalues --- 0.11873 0.12320 0.12752 0.14315 0.14660 Eigenvalues --- 0.15355 0.15543 0.15604 0.15754 0.15788 Eigenvalues --- 0.15864 0.16006 0.16021 0.16342 0.16633 Eigenvalues --- 0.16904 0.17852 0.18932 0.18997 0.19703 Eigenvalues --- 0.20696 0.21495 0.22030 0.22139 0.22296 Eigenvalues --- 0.22733 0.23278 0.23483 0.23552 0.23993 Eigenvalues --- 0.24555 0.24817 0.24970 0.25139 0.25359 Eigenvalues --- 0.26256 0.26861 0.27362 0.28171 0.28880 Eigenvalues --- 0.29868 0.31236 0.31508 0.32027 0.32593 Eigenvalues --- 0.33838 0.34118 0.34344 0.34413 0.34967 Eigenvalues --- 0.35044 0.35234 0.35315 0.35425 0.35578 Eigenvalues --- 0.35747 0.35947 0.36222 0.36460 0.36994 Eigenvalues --- 0.37306 0.37640 0.38119 0.39376 0.40385 Eigenvalues --- 0.41937 0.42729 0.43676 0.44185 0.44412 Eigenvalues --- 0.45333 0.45671 0.46542 0.47034 0.47232 Eigenvalues --- 0.47640 0.48014 0.48501 0.49779 0.50500 Eigenvalues --- 0.51483 0.53851 0.54960 0.57326 0.60896 Eigenvalues --- 0.61670 1.12575 1.24292 Eigenvalue 2 is 9.98D-07 Eigenvector: D5 D27 D30 D33 D18 1 0.21502 -0.20348 -0.20195 -0.19345 -0.17898 D61 D36 D58 D2 D6 1 -0.17741 -0.17474 -0.16879 0.16867 0.16647 Use linear search instead of GDIIS. RFO step: Lambda=-2.51771709D-02 EMin=-2.51771679D-02 I= 1 Eig= -2.52D-02 Dot1= -4.73D-09 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= -4.73D-09. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -1.03D-09. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.03174140 RMS(Int)= 0.00038886 Iteration 2 RMS(Cart)= 0.00064142 RMS(Int)= 0.00001419 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00001419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 -0.00000 0.00000 -0.01657 -0.01658 3.29993 R2 3.26913 0.00000 0.00000 -0.00779 -0.00779 3.26134 R3 2.58100 0.00000 0.00000 -0.01396 -0.01396 2.56704 R4 2.54678 -0.00000 0.00000 0.00751 0.00751 2.55429 R5 2.66329 -0.00000 0.00000 -0.00047 -0.00047 2.66282 R6 1.84283 -0.00000 0.00000 -0.00609 -0.00609 1.83673 R7 2.57170 0.00000 0.00000 -0.01300 -0.01300 2.55869 R8 2.55923 0.00000 0.00000 -0.00327 -0.00327 2.55596 R9 2.73528 0.00000 0.00000 -0.00757 -0.00757 2.72771 R10 2.50378 0.00000 0.00000 -0.00495 -0.00494 2.49883 R11 2.57882 -0.00000 0.00000 0.00670 0.00670 2.58552 R12 2.49798 -0.00000 0.00000 -0.00076 -0.00076 2.49722 R13 2.46453 -0.00000 0.00000 0.00981 0.00981 2.47434 R14 2.61745 0.00000 0.00000 0.00243 0.00243 2.61988 R15 2.19855 0.00000 0.00000 0.00428 0.00428 2.20283 R16 2.04304 -0.00000 0.00000 0.00157 0.00157 2.04461 R17 2.04236 0.00000 0.00000 -0.00227 -0.00227 2.04009 R18 2.94968 -0.00000 0.00000 0.01465 0.01465 2.96433 R19 2.06194 -0.00000 0.00000 -0.00502 -0.00502 2.05691 R20 2.06027 -0.00000 0.00000 -0.00979 -0.00979 2.05048 R21 2.97288 -0.00000 0.00000 -0.01310 -0.01310 2.95979 R22 2.88789 -0.00000 0.00000 -0.01502 -0.01502 2.87287 R23 2.91134 -0.00000 0.00000 0.00321 0.00321 2.91455 R24 2.84912 -0.00000 0.00000 -0.01058 -0.01058 2.83854 R25 2.06485 -0.00000 0.00000 -0.00824 -0.00824 2.05660 R26 2.06298 -0.00000 0.00000 -0.00573 -0.00573 2.05725 R27 2.06599 0.00000 0.00000 0.00291 0.00291 2.06890 R28 2.06480 -0.00000 0.00000 -0.00386 -0.00386 2.06094 R29 2.59527 0.00000 0.00000 -0.00343 -0.00343 2.59184 R30 2.04050 0.00000 0.00000 -0.00625 -0.00625 2.03425 R31 2.78246 0.00000 0.00000 -0.01204 -0.01204 2.77043 R32 2.70747 -0.00000 0.00000 -0.00536 -0.00536 2.70211 R33 2.65633 0.00000 0.00000 -0.00982 -0.00982 2.64650 R34 2.65555 0.00000 0.00000 -0.01554 -0.01554 2.64002 R35 2.62256 -0.00000 0.00000 0.00862 0.00861 2.63117 R36 2.05030 0.00000 0.00000 -0.00467 -0.00467 2.04563 R37 2.65600 -0.00000 0.00000 0.01811 0.01811 2.67411 R38 2.04951 -0.00000 0.00000 0.00690 0.00690 2.05641 R39 2.65394 -0.00000 0.00000 0.00282 0.00283 2.65677 R40 2.62461 -0.00000 0.00000 -0.00227 -0.00227 2.62234 R41 2.04953 -0.00000 0.00000 -0.00270 -0.00270 2.04683 R42 2.04752 0.00000 0.00000 -0.00683 -0.00683 2.04069 R43 2.64181 -0.00000 0.00000 -0.00504 -0.00504 2.63677 R44 2.64240 -0.00000 0.00000 -0.00708 -0.00708 2.63532 R45 2.62593 0.00000 0.00000 0.00514 0.00514 2.63107 R46 2.04364 -0.00000 0.00000 -0.00497 -0.00497 2.03867 R47 2.62609 0.00000 0.00000 0.01629 0.01629 2.64238 R48 2.63539 0.00000 0.00000 0.00924 0.00924 2.64463 R49 2.04779 0.00000 0.00000 0.00690 0.00690 2.05470 R50 2.62202 0.00000 0.00000 -0.00366 -0.00366 2.61836 R51 2.04841 0.00000 0.00000 -0.00334 -0.00334 2.04507 A1 1.55631 0.00000 0.00000 0.00176 0.00175 1.55806 A2 1.86805 0.00000 0.00000 0.01279 0.01279 1.88083 A3 1.91205 -0.00000 0.00000 0.00362 0.00361 1.91566 A4 2.10197 0.00000 0.00000 -0.01094 -0.01094 2.09103 A5 2.26482 0.00000 0.00000 0.00772 0.00772 2.27254 A6 1.78299 -0.00000 0.00000 0.00549 0.00549 1.78848 A7 1.78651 0.00000 0.00000 0.00156 0.00155 1.78806 A8 1.96732 0.00000 0.00000 -0.00175 -0.00176 1.96556 A9 2.01421 0.00000 0.00000 -0.00706 -0.00707 2.00714 A10 2.12105 -0.00000 0.00000 0.00635 0.00635 2.12740 A11 2.14790 0.00000 0.00000 0.00074 0.00074 2.14864 A12 1.92894 -0.00000 0.00000 -0.00371 -0.00373 1.92521 A13 2.14231 -0.00000 0.00000 0.01254 0.01254 2.15485 A14 2.21194 0.00000 0.00000 -0.00883 -0.00883 2.20311 A15 1.95501 -0.00000 0.00000 0.00472 0.00470 1.95971 A16 1.90907 0.00000 0.00000 0.01014 0.01015 1.91922 A17 1.85699 -0.00000 0.00000 -0.00879 -0.00882 1.84817 A18 1.92397 -0.00000 0.00000 -0.00650 -0.00652 1.91745 A19 1.91582 0.00000 0.00000 0.01197 0.01199 1.92781 A20 1.90124 -0.00000 0.00000 -0.01202 -0.01198 1.88925 A21 1.91836 -0.00000 0.00000 0.00966 0.00966 1.92802 A22 1.92504 -0.00000 0.00000 -0.00886 -0.00884 1.91620 A23 1.86778 0.00000 0.00000 0.01218 0.01216 1.87994 A24 1.91640 0.00000 0.00000 0.00112 0.00109 1.91750 A25 1.90705 -0.00000 0.00000 -0.00606 -0.00611 1.90094 A26 1.92862 -0.00000 0.00000 -0.00775 -0.00775 1.92087 A27 1.93803 -0.00000 0.00000 0.00466 0.00465 1.94269 A28 1.92630 0.00000 0.00000 -0.00650 -0.00649 1.91981 A29 1.88476 0.00000 0.00000 0.00973 0.00974 1.89450 A30 1.91501 -0.00000 0.00000 -0.00101 -0.00101 1.91400 A31 1.90622 -0.00000 0.00000 -0.00861 -0.00863 1.89759 A32 1.89261 0.00000 0.00000 0.00176 0.00176 1.89437 A33 1.91514 0.00000 0.00000 0.00903 0.00900 1.92414 A34 1.93021 0.00000 0.00000 0.00501 0.00500 1.93521 A35 1.92716 0.00000 0.00000 0.00346 0.00344 1.93061 A36 1.90211 -0.00000 0.00000 -0.00709 -0.00712 1.89500 A37 1.89434 -0.00000 0.00000 -0.00353 -0.00356 1.89078 A38 1.89425 -0.00000 0.00000 -0.00734 -0.00734 1.88690 A39 1.98098 -0.00000 0.00000 0.00057 0.00055 1.98153 A40 2.13902 0.00000 0.00000 -0.00461 -0.00460 2.13442 A41 2.16315 -0.00000 0.00000 0.00405 0.00405 2.16720 A42 1.93167 -0.00000 0.00000 0.00512 0.00511 1.93678 A43 2.11000 0.00000 0.00000 -0.00080 -0.00080 2.10920 A44 2.24122 0.00000 0.00000 -0.00436 -0.00436 2.23687 A45 1.98841 -0.00000 0.00000 -0.00580 -0.00582 1.98259 A46 2.08392 0.00000 0.00000 -0.00446 -0.00447 2.07946 A47 2.21080 0.00000 0.00000 0.01020 0.01019 2.22099 A48 2.11830 0.00000 0.00000 -0.00298 -0.00298 2.11533 A49 2.09344 0.00000 0.00000 -0.00254 -0.00254 2.09091 A50 2.07144 -0.00000 0.00000 0.00552 0.00551 2.07695 A51 2.11038 -0.00000 0.00000 -0.00248 -0.00249 2.10789 A52 2.09641 0.00000 0.00000 0.00822 0.00823 2.10464 A53 2.07621 0.00000 0.00000 -0.00576 -0.00576 2.07045 A54 2.09354 0.00000 0.00000 -0.00148 -0.00149 2.09205 A55 2.10117 -0.00000 0.00000 0.00126 0.00127 2.10244 A56 2.08843 0.00000 0.00000 0.00021 0.00021 2.08864 A57 2.09616 -0.00000 0.00000 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0.00241 0.00241 0.00531 D83 0.00877 -0.00000 0.00000 -0.00135 -0.00135 0.00742 D84 -3.13924 0.00000 0.00000 0.00358 0.00358 -3.13566 D85 0.00640 0.00000 0.00000 0.00231 0.00230 0.00870 D86 3.13809 0.00000 0.00000 0.00146 0.00146 3.13956 D87 -3.11446 0.00000 0.00000 0.00368 0.00368 -3.11078 D88 0.01724 -0.00000 0.00000 0.00284 0.00283 0.02007 D89 3.14122 -0.00000 0.00000 0.00209 0.00209 -3.13988 D90 0.00244 -0.00000 0.00000 -0.00092 -0.00092 0.00152 D91 0.00945 -0.00000 0.00000 0.00292 0.00292 0.01237 D92 -3.12933 -0.00000 0.00000 -0.00009 -0.00009 -3.12942 D93 3.13886 -0.00000 0.00000 -0.00463 -0.00463 3.13423 D94 -0.00081 -0.00000 0.00000 -0.00229 -0.00230 -0.00311 D95 -0.00555 -0.00000 0.00000 -0.00163 -0.00162 -0.00716 D96 3.13796 -0.00000 0.00000 0.00071 0.00072 3.13868 D97 -0.00014 0.00000 0.00000 0.00282 0.00283 0.00269 D98 -3.13527 0.00000 0.00000 -0.00214 -0.00214 -3.13741 D99 3.13953 0.00000 0.00000 0.00046 0.00046 3.13998 D100 0.00440 -0.00000 0.00000 -0.00451 -0.00451 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0.00225 -3.13971 D119 -3.13997 -0.00000 0.00000 0.00537 0.00537 -3.13460 D120 0.00161 0.00000 0.00000 0.00386 0.00386 0.00548 D121 3.13344 0.00000 0.00000 0.00405 0.00405 3.13748 D122 0.00150 0.00000 0.00000 -0.00045 -0.00046 0.00103 D123 -0.00814 0.00000 0.00000 0.00551 0.00552 -0.00262 D124 -3.14008 -0.00000 0.00000 0.00101 0.00101 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.236730 0.000006 NO RMS Displacement 0.031722 0.000004 NO Predicted change in Energy=-1.966308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991472 7.949844 6.644223 2 9 0 -2.044903 10.745932 2.858543 3 9 0 2.365177 9.529895 -0.083478 4 8 0 1.077864 8.379840 4.439283 5 7 0 1.119297 11.152100 5.108456 6 7 0 2.076822 10.864987 6.021710 7 7 0 2.808128 12.443925 4.565039 8 7 0 -0.498220 7.361553 6.478912 9 7 0 3.800772 4.309104 12.001852 10 6 0 3.063330 11.669458 5.663692 11 6 0 1.578635 12.083281 4.241671 12 6 0 -0.117840 10.408449 5.107981 13 6 0 -0.061322 9.160490 4.159252 14 6 0 -1.354471 8.295495 4.340066 15 6 0 -1.335989 7.060100 3.416928 16 6 0 -1.482396 7.855662 5.770613 17 6 0 -2.210477 7.266239 8.023068 18 6 0 -0.883704 7.029541 7.768571 19 6 0 3.003157 4.780575 11.294498 20 6 0 0.108911 6.463541 8.687076 21 6 0 -0.128064 6.406880 10.066186 22 6 0 0.814642 5.853946 10.928871 23 6 0 2.032691 5.351297 10.412980 24 6 0 2.272129 5.421100 9.029377 25 6 0 1.316220 5.970088 8.186454 26 6 0 0.048539 9.639637 2.720668 27 6 0 1.169029 9.337992 1.945794 28 6 0 1.268677 9.830730 0.647416 29 6 0 0.273152 10.628563 0.075055 30 6 0 -0.856026 10.929714 0.844993 31 6 0 -0.938726 10.431785 2.135363 32 1 0 3.997052 11.706724 6.209052 33 1 0 0.998736 12.464039 3.414505 34 1 0 0.974018 8.013877 5.333704 35 1 0 -2.218343 8.907377 4.087599 36 1 0 -2.762916 7.056428 8.922845 37 1 0 -1.040339 6.811618 10.485409 38 1 0 0.626058 5.814229 11.999877 39 1 0 3.204359 5.039948 8.630808 40 1 0 1.502960 6.018028 7.123917 41 1 0 1.965477 8.735853 2.354382 42 1 0 0.393635 10.997635 -0.940565 43 1 0 -1.660080 11.540775 0.456064 44 1 0 -0.941515 11.057579 4.816508 45 1 0 -0.277729 10.097066 6.135037 46 1 0 -0.447863 6.460236 3.608105 47 1 0 -2.220394 6.436283 3.582148 48 1 0 -1.326037 7.363575 2.369447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.800571 0.000000 3 F 8.743696 5.439029 0.000000 4 O 4.648241 4.224784 4.840989 0.000000 5 N 5.432443 3.903747 5.580317 2.852180 0.000000 6 N 5.879897 5.196963 6.256113 3.110940 1.354002 7 N 7.625951 5.417308 5.504224 4.418870 2.194599 8 N 2.567044 5.191659 7.481023 2.771468 4.343128 9 N 9.385827 12.617638 13.242840 9.009860 10.076498 10 C 7.173394 5.900492 6.172124 4.032721 2.086914 11 C 6.613881 4.102630 5.083832 3.742365 1.352555 12 C 4.081977 2.981181 5.821381 2.447880 1.443442 13 C 4.028216 2.853080 4.901542 1.409105 2.502271 14 C 2.847523 2.945547 5.909929 2.435818 3.856182 15 C 3.734662 3.794695 5.661392 2.934895 5.063019 16 C 1.746246 4.141283 7.202586 2.932938 4.251324 17 C 1.725828 6.229607 9.580023 4.989670 5.889166 18 C 2.560039 6.266445 8.857860 4.093313 5.299408 19 C 8.222219 11.499293 12.345906 7.978435 9.078126 20 C 3.999339 7.546495 9.561165 4.759707 5.984145 21 C 4.721193 8.628544 10.908032 6.083491 6.975107 22 C 6.102253 9.860970 11.712753 6.968800 7.876578 23 C 6.796924 10.138954 11.302516 6.765266 7.913380 24 C 6.307852 9.223329 9.996749 5.590114 7.038964 25 C 4.985390 7.905218 9.064454 4.461503 6.030431 26 C 5.243220 2.371792 3.638968 2.366482 3.022515 27 C 6.427438 3.625571 2.363375 2.672799 3.646353 28 C 7.592647 4.087357 1.351673 4.064449 4.655019 29 C 7.809435 3.624218 2.368284 4.975018 5.130806 30 C 6.860818 2.345546 3.632864 4.812557 4.704090 31 C 5.541085 1.358420 4.080739 3.685805 3.686949 32 H 7.946256 6.975260 6.855475 4.766749 3.130558 33 H 6.835992 3.539028 4.765736 4.211545 2.145970 34 H 4.176921 4.764917 5.794782 0.971957 3.149649 35 H 2.837415 2.218321 6.228489 3.356629 4.149792 36 H 2.458159 7.134686 10.655010 6.050234 6.811437 37 H 4.456140 8.640433 11.431883 6.595585 7.239851 38 H 6.806644 10.724725 12.760807 7.996816 8.730856 39 H 7.127575 9.666025 9.838833 5.765912 7.356144 40 H 4.915479 7.289295 8.063695 3.600850 5.528831 41 H 6.602416 4.514172 2.594884 2.293778 3.760212 42 H 8.847429 4.521399 2.603044 6.021943 6.094350 43 H 7.277411 2.559642 4.531825 5.775283 5.433301 44 H 4.147395 2.268969 6.105563 3.374978 2.083534 45 H 3.497747 3.778802 6.780602 2.768046 2.029445 46 H 4.231653 4.634605 5.564511 2.589127 5.169200 47 H 3.501676 4.373497 6.635865 3.923085 5.976795 48 H 4.625052 3.492323 4.933036 3.331029 5.275865 6 7 8 9 10 6 N 0.000000 7 N 2.269305 0.000000 8 N 4.371948 6.358094 0.000000 9 N 9.039563 11.066474 7.635552 0.000000 10 C 1.322326 1.368198 5.648652 9.741196 0.000000 11 C 2.213813 1.321471 5.622569 11.206968 2.097072 12 C 2.420717 3.605446 3.362695 10.004149 3.466814 13 C 3.308432 4.379424 2.967807 9.997905 4.280386 14 C 4.604779 5.881098 2.485976 10.058370 5.714243 15 C 5.736666 6.890387 3.188804 10.375703 6.756340 16 C 4.667667 6.396417 1.309364 8.906081 5.934651 17 C 5.944524 7.997050 2.307667 7.791693 7.264161 18 C 5.150426 7.294368 1.386381 6.875009 6.445030 19 C 8.104348 10.200519 6.489296 1.165686 8.897545 20 C 5.509045 7.748675 2.459883 5.409175 6.706043 21 C 6.410462 8.679272 3.730543 4.856256 7.567144 22 C 7.126279 9.375509 4.878383 3.529136 8.160814 23 C 7.048828 9.225242 5.091516 2.595533 7.971017 24 C 6.222549 8.338926 4.236161 3.522626 7.141135 25 C 5.405985 7.566439 2.853782 4.846558 6.472985 26 C 4.063532 4.345235 4.428658 11.341703 4.676593 27 C 4.446223 4.381085 5.218734 11.547298 4.779840 28 C 5.532253 4.954439 6.574580 12.877231 5.636020 29 C 6.218668 5.466406 7.230335 13.950919 6.332568 30 C 5.950141 5.436690 6.678386 13.783822 6.255272 31 C 4.938106 4.898056 5.337302 12.541837 5.476987 32 H 2.104970 2.158653 6.257860 9.397864 1.081963 33 H 3.242955 2.144303 6.137331 12.169507 3.154798 34 H 3.133427 4.855938 1.975984 8.135114 4.223433 35 H 5.101124 6.164457 3.326676 10.954874 6.165162 36 H 6.807699 8.891127 3.345857 7.753069 8.114632 37 H 6.787570 9.032407 4.080238 5.656725 7.980455 38 H 7.959482 10.197604 5.842882 3.513433 8.965001 39 H 6.481497 8.456143 4.871303 3.500540 7.264576 40 H 5.003718 7.038713 2.495158 5.656378 6.041992 41 H 4.242040 4.398507 4.997025 10.772098 4.556627 42 H 7.164077 6.183301 8.310544 14.961658 7.155056 43 H 6.737771 6.137120 7.422299 14.677303 7.031824 44 H 3.255759 4.005623 4.076851 10.938939 4.138949 45 H 2.479205 4.182721 2.765845 9.195336 3.722533 46 H 5.621508 6.879079 3.009392 9.650558 6.609834 47 H 6.635582 7.895813 3.494746 10.567438 7.722479 48 H 6.097407 6.908104 4.192015 11.331249 6.975616 11 12 13 14 15 11 C 0.000000 12 C 2.536450 0.000000 13 C 3.352455 1.568656 0.000000 14 C 4.791671 2.565838 1.566251 0.000000 15 C 5.865797 3.943981 2.566605 1.542312 0.000000 16 C 5.438780 2.969480 2.513664 1.502092 2.488812 17 C 7.201404 4.769733 4.810003 3.918753 4.692947 18 C 6.636446 4.368330 4.271351 3.684957 4.375191 19 C 10.251885 8.926734 8.915516 8.927918 9.277959 20 C 7.314587 5.331382 5.272922 4.939032 5.497097 21 C 8.310194 6.371535 6.517568 6.152999 6.789581 22 C 9.170983 7.449549 7.584740 7.353813 7.906282 23 C 9.143895 7.638232 7.616033 7.551255 7.950645 24 C 8.233330 6.779598 6.568573 6.588172 6.870547 25 C 7.280199 5.588611 5.319271 5.228271 5.565134 26 C 3.259760 2.513567 1.520255 2.529349 3.009271 27 C 3.602144 3.577896 2.538635 3.631445 3.691632 28 C 4.253084 4.706679 3.814592 4.782626 4.704346 29 C 4.602301 5.052887 4.352904 5.126663 5.146977 30 C 4.335402 4.357717 3.840054 4.404894 4.671095 31 C 3.674381 3.083968 2.546008 3.097950 3.628841 32 H 3.140243 4.453113 5.211083 6.615768 7.604499 33 H 1.079567 2.887915 3.548493 4.875551 5.886722 34 H 4.256542 2.641416 1.940615 2.547250 3.149579 35 H 4.952489 2.776060 2.173003 1.088308 2.154247 36 H 8.125989 5.725876 5.866643 4.951855 5.687816 37 H 8.581009 6.534901 6.818793 6.329756 7.079024 38 H 10.019889 8.316157 8.552506 8.291676 8.892066 39 H 8.456715 7.229669 6.902054 7.056344 7.202799 40 H 6.715680 5.095762 4.594702 4.593648 4.784069 41 H 3.862225 3.836678 2.746960 3.893445 3.851861 42 H 5.425719 6.098661 5.439690 6.184053 6.122380 43 H 5.011428 5.030010 4.683523 5.070573 5.380354 44 H 2.780945 1.088470 2.192184 2.833132 4.253736 45 H 3.313000 1.085066 2.197210 2.761694 4.210842 46 H 6.010551 4.236381 2.782903 2.173909 1.088647 47 H 6.837848 4.746262 3.523627 2.186535 1.094814 48 H 5.849612 4.269727 2.834045 2.180052 1.090603 16 17 18 19 20 16 C 0.000000 17 C 2.439483 0.000000 18 C 2.243379 1.371540 0.000000 19 C 7.751751 6.637979 5.709439 0.000000 20 C 3.602224 2.542596 1.466046 4.243546 0.000000 21 C 4.731293 3.041262 2.497545 3.736063 1.400469 22 C 5.990899 4.426015 3.775433 2.464834 2.428025 23 C 6.338711 5.232892 4.279574 1.429896 2.813674 24 C 5.535620 4.950854 3.759786 2.464842 2.425564 25 C 4.150172 3.760891 2.477243 3.731036 1.397037 26 C 3.850778 6.233107 5.758733 10.288383 6.759383 27 C 4.884321 7.255790 6.591464 10.560887 7.404809 28 C 6.141371 8.548764 7.949230 11.911039 8.793131 29 C 6.573454 8.980231 8.572133 12.943252 9.567721 30 C 5.839851 8.171924 7.946575 12.723889 9.076126 31 C 4.488544 6.804639 6.581135 11.461430 7.731070 32 H 6.711725 7.844870 6.937573 8.649921 6.982064 33 H 5.739720 7.652126 7.213546 11.186940 8.037274 34 H 2.499977 4.234696 3.216928 7.078327 3.794345 35 H 2.116662 4.263955 4.342475 9.809890 5.704702 36 H 3.495007 1.076479 2.205563 6.637156 2.941852 37 H 4.849201 2.763879 2.730061 4.596697 2.162392 38 H 6.885983 5.096006 4.654064 2.686373 3.415216 39 H 6.170464 5.886100 4.627546 2.683841 3.407577 40 H 3.757749 4.019467 2.671123 4.601698 2.141335 41 H 4.932869 7.192522 6.351597 9.830904 6.979488 42 H 7.644043 10.052435 9.655384 13.969904 10.645683 43 H 6.469626 8.708281 8.627095 13.598447 9.831440 44 H 3.384544 5.125091 4.994308 9.845079 6.098351 45 H 2.570587 3.913280 3.527797 8.102427 4.457006 46 H 2.773790 4.821654 4.221794 8.591358 5.109398 47 H 2.710841 4.517820 4.434505 9.460824 5.611301 48 H 3.440135 5.723211 5.427503 10.250383 6.540763 21 22 23 24 25 21 C 0.000000 22 C 1.392356 0.000000 23 C 2.429688 1.415077 0.000000 24 C 2.794219 2.433043 1.405902 0.000000 25 C 2.410422 2.790326 2.419432 1.387684 0.000000 26 C 8.027362 9.071547 9.027646 7.908238 6.704284 27 C 8.730099 9.641568 9.398558 8.169212 7.092974 28 C 10.118639 11.033099 10.771039 9.524129 8.470178 29 C 10.853860 11.869940 11.739599 10.549571 9.411916 30 C 10.296424 11.412236 11.445951 10.349605 9.122148 31 C 8.930565 10.067606 10.156753 9.107359 7.849027 32 H 7.744831 8.164523 7.869128 7.102019 6.633700 33 H 9.066626 10.009641 10.031890 9.096775 8.064967 34 H 5.117950 5.999716 5.831738 4.697402 3.525955 35 H 6.809203 8.082415 8.409960 7.532571 6.158037 36 H 2.944755 4.274228 5.303378 5.295028 4.285062 37 H 1.082500 2.134186 3.403131 3.876340 3.398049 38 H 2.158494 1.088208 2.170522 3.418767 3.878506 39 H 3.877352 3.413859 2.155431 1.083138 2.151204 40 H 3.386501 3.870190 3.397511 2.139795 1.079886 41 H 8.323398 9.118754 8.740752 7.459034 6.487223 42 H 11.937160 12.942886 12.785564 11.576970 10.460874 43 H 11.002655 12.171441 12.291720 11.243416 9.982478 44 H 7.060441 8.217230 8.528075 7.735999 6.506649 45 H 5.393867 6.494473 6.794201 6.061653 4.876570 46 H 6.466214 7.453531 7.327293 6.153727 4.930874 47 H 6.813330 7.970251 8.119495 7.133419 5.824484 48 H 7.847943 8.951270 8.945879 7.815029 6.539183 26 27 28 29 30 26 C 0.000000 27 C 1.395320 0.000000 28 C 2.413219 1.392302 0.000000 29 C 2.833318 2.442915 1.398285 0.000000 30 C 2.449631 2.801105 2.400242 1.399478 0.000000 31 C 1.394551 2.382216 2.729080 2.398382 1.385578 32 H 5.659720 5.637728 6.472649 7.256430 7.275248 33 H 3.059661 3.458075 3.829355 3.879093 3.520892 34 H 3.213653 3.642697 5.034786 5.914489 5.656827 35 H 2.746537 4.030763 4.984651 5.026981 4.057123 36 H 7.283148 8.327363 9.614219 10.013053 9.159163 37 H 8.335140 9.175451 10.546692 11.165563 10.484765 38 H 10.053408 10.667535 12.059171 12.864825 12.361076 39 H 8.126875 8.203972 9.509627 10.631344 10.573314 40 H 5.883876 6.160084 7.519086 8.512104 8.313504 41 H 2.150731 1.078816 2.144299 3.411985 3.879711 42 H 3.920189 3.418585 2.156166 1.087298 2.180479 43 H 3.414987 3.882707 3.396835 2.171333 1.082204 44 H 2.717225 3.956309 4.875595 4.913333 3.974492 45 H 3.460290 4.496561 5.707564 6.108137 5.386306 46 H 3.338046 3.695821 4.803376 5.511556 5.270447 47 H 4.018916 4.752447 5.684060 6.007718 5.435479 48 H 2.682028 3.209853 3.973007 4.299044 3.906688 31 32 33 34 35 31 C 0.000000 32 H 6.525513 0.000000 33 H 3.085452 4.168084 0.000000 34 H 4.442325 4.852020 4.846429 0.000000 35 H 2.787915 7.139191 4.842778 3.541509 0.000000 36 H 7.796834 8.642170 8.586856 5.269090 5.205974 37 H 9.101605 8.223418 9.279299 5.660665 6.834608 38 H 11.003591 8.922934 10.865886 7.028328 8.958924 39 H 9.403609 7.137168 9.337650 4.968860 8.062471 40 H 7.094276 6.278434 7.454196 2.732774 5.604967 41 H 3.370245 5.273694 3.994724 3.221894 4.531867 42 H 3.399516 8.037689 4.634989 6.971809 6.039375 43 H 2.137816 8.070165 4.083392 6.570301 4.520453 44 H 2.753210 5.172041 2.776385 3.633302 2.604797 45 H 4.067720 4.568395 3.825339 2.559040 3.061592 46 H 4.264166 7.351723 6.178654 2.722726 3.058269 47 H 4.438456 8.563575 6.835549 3.970014 2.522259 48 H 3.101406 7.870247 5.701881 3.807882 2.476204 36 37 38 39 40 36 H 0.000000 37 H 2.338549 0.000000 38 H 4.743030 2.462778 0.000000 39 H 6.305541 4.959418 4.312514 0.000000 40 H 4.744693 4.289264 4.958374 2.474291 0.000000 41 H 8.265766 8.879821 10.166883 7.388374 5.508990 42 H 11.080785 12.252834 13.941907 11.619182 9.542692 43 H 9.644273 11.105710 13.087375 11.521717 9.217691 44 H 6.015706 7.083389 9.030548 8.243121 6.057778 45 H 4.815964 5.504678 7.318188 6.627839 4.559308 46 H 5.827639 6.911716 8.484838 6.370517 4.045021 47 H 5.403883 7.013446 8.907716 7.540999 5.155815 48 H 6.716099 8.139726 9.947680 8.070215 5.693743 41 42 43 44 45 41 H 0.000000 42 H 4.294534 0.000000 43 H 4.961438 2.542307 0.000000 44 H 4.461287 5.910170 4.445592 0.000000 45 H 4.601981 7.164210 6.020459 1.761169 0.000000 46 H 3.546049 6.479700 6.100550 4.779068 4.431801 47 H 4.931222 6.934985 6.011838 4.951319 4.867497 48 H 3.566152 5.207672 4.606693 4.447655 4.769758 46 47 48 46 H 0.000000 47 H 1.772882 0.000000 48 H 1.766772 1.769291 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321415 0.0730272 0.0654357 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.0408040138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3121.9821433037 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.85D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.006724 0.003706 -0.005701 Rot= 1.000000 -0.000201 -0.000268 0.000118 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48061086 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002942598 -0.000235907 0.000392419 2 9 -0.005451359 0.002776988 0.001900788 3 9 -0.003223687 0.000778502 0.002273240 4 8 0.002986732 0.003890178 -0.005256183 5 7 -0.002992039 -0.001098361 -0.002832168 6 7 0.002014959 -0.001375524 0.005281249 7 7 0.001902640 -0.000137785 0.002045562 8 7 -0.003493815 0.001811382 -0.002147985 9 7 -0.003740702 0.002165453 -0.002631965 10 6 0.001099109 0.002398039 -0.004079698 11 6 0.002326685 0.001692806 0.000074641 12 6 -0.000984016 -0.002778858 -0.002983308 13 6 0.000310509 -0.000078494 0.004303213 14 6 0.000212700 -0.003735180 -0.000123619 15 6 -0.001908978 -0.000801886 0.000065118 16 6 0.004348008 -0.002694764 0.003952219 17 6 -0.000118964 -0.000030132 0.002297134 18 6 -0.001484327 0.001691475 -0.006468614 19 6 0.005044064 -0.002706037 0.002742270 20 6 -0.003629518 0.001374390 0.000960055 21 6 0.004616854 -0.003170704 0.007474305 22 6 0.003158003 -0.001049378 -0.002469207 23 6 -0.008574573 0.003685705 0.000787080 24 6 0.000227693 -0.000787685 0.003674254 25 6 0.005483958 -0.001923871 -0.001169762 26 6 0.002633052 -0.000097679 -0.000693673 27 6 0.001908811 0.001482768 -0.004779097 28 6 -0.004028948 0.003053410 -0.002446422 29 6 0.003204192 -0.002676121 0.002493236 30 6 0.006005464 -0.001414373 -0.004162531 31 6 0.000797832 0.000366894 -0.003041611 32 1 -0.000614541 -0.000271188 -0.000442267 33 1 -0.001285113 -0.000498678 -0.000333066 34 1 -0.001737345 -0.000701093 0.002562305 35 1 -0.001748713 0.001549681 0.000052822 36 1 -0.001294358 -0.000124136 0.002253309 37 1 -0.001694783 0.000720249 0.000023658 38 1 0.000537227 0.000082317 -0.002511348 39 1 0.000739267 -0.000197884 -0.000819725 40 1 0.000444135 -0.000089852 -0.002540602 41 1 0.001129878 -0.001136707 0.001643805 42 1 -0.000685103 -0.000816338 0.002370417 43 1 -0.001093290 0.000560308 0.000051692 44 1 -0.000337777 0.001634468 -0.000826284 45 1 -0.000487264 -0.002820946 0.002847633 46 1 0.001982388 -0.000383044 0.000940947 47 1 0.000341295 0.001132543 0.000568554 48 1 0.000096355 0.000985049 -0.001272792 ------------------------------------------------------------------- Cartesian Forces: Max 0.008574573 RMS 0.002559834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007680481 RMS 0.001785046 Search for a local minimum. Step number 90 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 55 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00189 0.00239 0.00314 0.00383 Eigenvalues --- 0.00635 0.00842 0.00878 0.01052 0.01345 Eigenvalues --- 0.01554 0.01737 0.01791 0.01850 0.01940 Eigenvalues --- 0.02028 0.02052 0.02083 0.02109 0.02133 Eigenvalues --- 0.02145 0.02149 0.02172 0.02184 0.02194 Eigenvalues --- 0.02221 0.02233 0.02270 0.02289 0.02318 Eigenvalues --- 0.02487 0.03193 0.03404 0.03669 0.04667 Eigenvalues --- 0.04736 0.05199 0.05235 0.05290 0.05472 Eigenvalues --- 0.05518 0.05694 0.06213 0.07001 0.07060 Eigenvalues --- 0.07233 0.07937 0.08596 0.10058 0.11257 Eigenvalues --- 0.12294 0.13306 0.14022 0.14480 0.15168 Eigenvalues --- 0.15385 0.15534 0.15755 0.15839 0.15876 Eigenvalues --- 0.16001 0.16022 0.16198 0.16466 0.17034 Eigenvalues --- 0.18519 0.18977 0.19078 0.19425 0.20874 Eigenvalues --- 0.21211 0.21898 0.22182 0.22313 0.22597 Eigenvalues --- 0.22892 0.23278 0.23342 0.23728 0.24186 Eigenvalues --- 0.24450 0.25083 0.25181 0.25311 0.25787 Eigenvalues --- 0.26541 0.27150 0.28259 0.28960 0.29163 Eigenvalues --- 0.30807 0.31320 0.32247 0.33111 0.33427 Eigenvalues --- 0.34195 0.34350 0.34425 0.34955 0.35141 Eigenvalues --- 0.35286 0.35362 0.35415 0.35582 0.35617 Eigenvalues --- 0.35665 0.36161 0.36167 0.36743 0.37412 Eigenvalues --- 0.37921 0.38827 0.39320 0.39615 0.40504 Eigenvalues --- 0.42572 0.44014 0.44399 0.44864 0.45251 Eigenvalues --- 0.45505 0.46087 0.46327 0.46573 0.47275 Eigenvalues --- 0.47707 0.48506 0.49714 0.50064 0.50890 Eigenvalues --- 0.51912 0.53754 0.55624 0.59170 0.61718 Eigenvalues --- 0.68280 0.82913 1.24148 RFO step: Lambda=-2.35914888D-03 EMin= 1.42226493D-06 Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.594 Iteration 1 RMS(Cart)= 0.01591607 RMS(Int)= 0.00009724 Iteration 2 RMS(Cart)= 0.00016712 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29993 0.00375 0.00000 0.00965 0.00965 3.30958 R2 3.26134 0.00110 0.00000 0.00463 0.00463 3.26597 R3 2.56704 0.00609 0.00000 0.00822 0.00822 2.57526 R4 2.55429 -0.00402 0.00000 -0.00442 -0.00442 2.54987 R5 2.66282 -0.00129 0.00000 0.00046 0.00046 2.66328 R6 1.83673 0.00281 0.00000 0.00363 0.00363 1.84036 R7 2.55869 0.00440 0.00000 0.00732 0.00732 2.56601 R8 2.55596 0.00190 0.00000 0.00204 0.00204 2.55800 R9 2.72771 0.00247 0.00000 0.00442 0.00442 2.73213 R10 2.49883 0.00282 0.00000 0.00312 0.00312 2.50195 R11 2.58552 -0.00217 0.00000 -0.00431 -0.00431 2.58121 R12 2.49722 0.00085 0.00000 0.00054 0.00054 2.49776 R13 2.47434 -0.00430 0.00000 -0.00564 -0.00565 2.46869 R14 2.61988 0.00013 0.00000 -0.00149 -0.00149 2.61839 R15 2.20283 -0.00503 0.00000 -0.00253 -0.00253 2.20029 R16 2.04461 -0.00076 0.00000 -0.00098 -0.00098 2.04363 R17 2.04009 0.00077 0.00000 0.00134 0.00134 2.04142 R18 2.96433 -0.00337 0.00000 -0.00863 -0.00863 2.95570 R19 2.05691 0.00145 0.00000 0.00301 0.00301 2.05992 R20 2.05048 0.00358 0.00000 0.00586 0.00586 2.05634 R21 2.95979 0.00478 0.00000 0.00762 0.00762 2.96741 R22 2.87287 0.00515 0.00000 0.00881 0.00881 2.88168 R23 2.91455 -0.00092 0.00000 -0.00193 -0.00193 2.91262 R24 2.83854 0.00425 0.00000 0.00622 0.00622 2.84476 R25 2.05660 0.00225 0.00000 0.00489 0.00489 2.06150 R26 2.05725 0.00199 0.00000 0.00341 0.00341 2.06065 R27 2.06890 -0.00083 0.00000 -0.00177 -0.00177 2.06713 R28 2.06094 0.00150 0.00000 0.00231 0.00231 2.06325 R29 2.59184 0.00162 0.00000 0.00209 0.00209 2.59393 R30 2.03425 0.00257 0.00000 0.00377 0.00377 2.03802 R31 2.77043 0.00471 0.00000 0.00700 0.00700 2.77742 R32 2.70211 0.00117 0.00000 0.00306 0.00306 2.70518 R33 2.64650 0.00446 0.00000 0.00567 0.00567 2.65217 R34 2.64002 0.00638 0.00000 0.00911 0.00911 2.64913 R35 2.63117 -0.00392 0.00000 -0.00497 -0.00497 2.62620 R36 2.04563 0.00171 0.00000 0.00277 0.00277 2.04840 R37 2.67411 -0.00677 0.00000 -0.01067 -0.01067 2.66343 R38 2.05641 -0.00257 0.00000 -0.00403 -0.00403 2.05238 R39 2.65677 -0.00098 0.00000 -0.00160 -0.00160 2.65517 R40 2.62234 0.00089 0.00000 0.00137 0.00138 2.62372 R41 2.04683 0.00101 0.00000 0.00159 0.00159 2.04842 R42 2.04069 0.00257 0.00000 0.00404 0.00404 2.04473 R43 2.63677 0.00174 0.00000 0.00305 0.00305 2.63982 R44 2.63532 0.00519 0.00000 0.00419 0.00419 2.63951 R45 2.63107 -0.00252 0.00000 -0.00299 -0.00299 2.62808 R46 2.03867 0.00209 0.00000 0.00299 0.00299 2.04165 R47 2.64238 -0.00768 0.00000 -0.00958 -0.00958 2.63280 R48 2.64463 -0.00411 0.00000 -0.00538 -0.00538 2.63925 R49 2.05470 -0.00257 0.00000 -0.00406 -0.00406 2.05064 R50 2.61836 0.00179 0.00000 0.00218 0.00218 2.62055 R51 2.04507 0.00111 0.00000 0.00197 0.00197 2.04704 A1 1.55806 0.00028 0.00000 -0.00107 -0.00107 1.55698 A2 1.88083 -0.00263 0.00000 -0.00751 -0.00751 1.87332 A3 1.91566 -0.00161 0.00000 -0.00202 -0.00203 1.91363 A4 2.09103 0.00244 0.00000 0.00612 0.00612 2.09715 A5 2.27254 -0.00083 0.00000 -0.00429 -0.00429 2.26825 A6 1.78848 -0.00120 0.00000 -0.00321 -0.00321 1.78526 A7 1.78806 -0.00007 0.00000 -0.00074 -0.00075 1.78731 A8 1.96556 0.00068 0.00000 0.00085 0.00085 1.96640 A9 2.00714 0.00166 0.00000 0.00410 0.00410 2.01124 A10 2.12740 -0.00095 0.00000 -0.00392 -0.00392 2.12349 A11 2.14864 -0.00071 0.00000 -0.00019 -0.00019 2.14845 A12 1.92521 0.00123 0.00000 0.00199 0.00198 1.92719 A13 2.15485 -0.00183 0.00000 -0.00724 -0.00724 2.14761 A14 2.20311 0.00060 0.00000 0.00527 0.00527 2.20838 A15 1.95971 -0.00183 0.00000 -0.00306 -0.00306 1.95665 A16 1.91922 -0.00037 0.00000 -0.00574 -0.00573 1.91348 A17 1.84817 0.00179 0.00000 0.00506 0.00505 1.85322 A18 1.91745 0.00133 0.00000 0.00428 0.00428 1.92173 A19 1.92781 -0.00122 0.00000 -0.00715 -0.00715 1.92066 A20 1.88925 0.00036 0.00000 0.00687 0.00688 1.89613 A21 1.92802 -0.00068 0.00000 -0.00580 -0.00580 1.92222 A22 1.91620 0.00145 0.00000 0.00545 0.00546 1.92166 A23 1.87994 -0.00259 0.00000 -0.00718 -0.00719 1.87275 A24 1.91750 -0.00131 0.00000 -0.00065 -0.00066 1.91684 A25 1.90094 0.00108 0.00000 0.00346 0.00344 1.90438 A26 1.92087 0.00205 0.00000 0.00463 0.00463 1.92550 A27 1.94269 -0.00143 0.00000 -0.00289 -0.00290 1.93979 A28 1.91981 0.00211 0.00000 0.00398 0.00398 1.92379 A29 1.89450 -0.00031 0.00000 -0.00540 -0.00540 1.88911 A30 1.91400 -0.00028 0.00000 0.00049 0.00049 1.91449 A31 1.89759 0.00088 0.00000 0.00488 0.00487 1.90246 A32 1.89437 -0.00098 0.00000 -0.00106 -0.00106 1.89331 A33 1.92414 -0.00107 0.00000 -0.00517 -0.00518 1.91895 A34 1.93521 -0.00109 0.00000 -0.00303 -0.00304 1.93217 A35 1.93061 -0.00040 0.00000 -0.00196 -0.00196 1.92864 A36 1.89500 0.00109 0.00000 0.00416 0.00415 1.89914 A37 1.89078 0.00074 0.00000 0.00215 0.00214 1.89292 A38 1.88690 0.00084 0.00000 0.00426 0.00426 1.89116 A39 1.98153 -0.00023 0.00000 -0.00015 -0.00016 1.98138 A40 2.13442 0.00025 0.00000 0.00262 0.00263 2.13705 A41 2.16720 -0.00002 0.00000 -0.00247 -0.00247 2.16473 A42 1.93678 -0.00211 0.00000 -0.00305 -0.00305 1.93374 A43 2.10920 0.00098 0.00000 0.00084 0.00084 2.11004 A44 2.23687 0.00113 0.00000 0.00222 0.00222 2.23909 A45 1.98259 0.00139 0.00000 0.00354 0.00354 1.98613 A46 2.07946 0.00103 0.00000 0.00270 0.00270 2.08216 A47 2.22099 -0.00242 0.00000 -0.00618 -0.00618 2.21482 A48 2.11533 0.00049 0.00000 0.00155 0.00155 2.11688 A49 2.09091 0.00173 0.00000 0.00147 0.00147 2.09237 A50 2.07695 -0.00222 0.00000 -0.00302 -0.00302 2.07394 A51 2.10789 0.00059 0.00000 0.00135 0.00135 2.10924 A52 2.10464 -0.00099 0.00000 -0.00510 -0.00509 2.09954 A53 2.07045 0.00040 0.00000 0.00375 0.00375 2.07420 A54 2.09205 0.00125 0.00000 0.00086 0.00085 2.09291 A55 2.10244 -0.00053 0.00000 -0.00075 -0.00075 2.10170 A56 2.08864 -0.00072 0.00000 -0.00011 -0.00011 2.08853 A57 2.09581 -0.00069 0.00000 0.00021 0.00021 2.09602 A58 2.10708 -0.00167 0.00000 -0.00440 -0.00440 2.10268 A59 2.08030 0.00236 0.00000 0.00419 0.00419 2.08449 A60 2.09454 0.00015 0.00000 0.00015 0.00015 2.09469 A61 2.08432 0.00043 0.00000 0.00260 0.00260 2.08692 A62 2.10432 -0.00058 0.00000 -0.00274 -0.00274 2.10158 A63 2.11457 -0.00213 0.00000 -0.00352 -0.00352 2.11105 A64 2.07870 0.00115 0.00000 0.00112 0.00112 2.07982 A65 2.08992 0.00098 0.00000 0.00240 0.00240 2.09232 A66 2.11227 -0.00443 0.00000 -0.00458 -0.00458 2.10769 A67 2.12355 0.00676 0.00000 0.00671 0.00671 2.13026 A68 2.04679 -0.00233 0.00000 -0.00211 -0.00211 2.04468 A69 2.09306 0.00052 0.00000 -0.00002 -0.00002 2.09303 A70 2.09808 -0.00122 0.00000 -0.00466 -0.00466 2.09342 A71 2.09195 0.00070 0.00000 0.00470 0.00470 2.09665 A72 2.07550 -0.00119 0.00000 -0.00219 -0.00219 2.07331 A73 2.07511 -0.00081 0.00000 -0.00034 -0.00034 2.07477 A74 2.13257 0.00200 0.00000 0.00253 0.00253 2.13510 A75 2.06239 0.00095 0.00000 0.00083 0.00082 2.06322 A76 2.09109 -0.00009 0.00000 0.00188 0.00188 2.09296 A77 2.12970 -0.00086 0.00000 -0.00270 -0.00270 2.12700 A78 2.07508 0.00150 0.00000 0.00243 0.00243 2.07751 A79 2.12147 -0.00021 0.00000 0.00245 0.00245 2.12392 A80 2.08663 -0.00129 0.00000 -0.00487 -0.00487 2.08176 A81 2.07649 0.00380 0.00000 0.00342 0.00342 2.07991 A82 2.05024 -0.00115 0.00000 0.00020 0.00020 2.05044 A83 2.15645 -0.00265 0.00000 -0.00363 -0.00363 2.15282 A84 3.15343 -0.00117 0.00000 -0.00763 -0.00763 3.14580 A85 3.14601 -0.00007 0.00000 -0.00099 -0.00099 3.14503 D1 -0.00799 0.00041 0.00000 0.00434 0.00434 -0.00364 D2 3.12532 0.00039 0.00000 0.00464 0.00464 3.12997 D3 0.01731 -0.00053 0.00000 -0.00554 -0.00552 0.01179 D4 -3.09873 -0.00034 0.00000 -0.00608 -0.00607 -3.10479 D5 1.14620 0.00006 0.00000 0.01037 0.01034 1.15654 D6 -0.97117 0.00118 0.00000 0.01136 0.01136 -0.95981 D7 -3.06275 -0.00058 0.00000 0.00692 0.00695 -3.05580 D8 0.02036 -0.00062 0.00000 -0.00528 -0.00527 0.01509 D9 3.07593 -0.00067 0.00000 -0.00765 -0.00764 3.06829 D10 -0.01966 0.00037 0.00000 0.00347 0.00348 -0.01618 D11 3.12739 0.00014 0.00000 0.00059 0.00060 3.12800 D12 -3.06349 0.00022 0.00000 0.00546 0.00546 -3.05802 D13 0.08357 -0.00001 0.00000 0.00258 0.00259 0.08615 D14 -1.60227 0.00057 0.00000 0.00807 0.00808 -1.59419 D15 2.54027 0.00040 0.00000 0.00881 0.00881 2.54908 D16 0.50297 -0.00082 0.00000 0.00083 0.00083 0.50380 D17 1.43325 0.00052 0.00000 0.00546 0.00547 1.43872 D18 -0.70739 0.00035 0.00000 0.00620 0.00619 -0.70120 D19 -2.74470 -0.00087 0.00000 -0.00178 -0.00178 -2.74648 D20 -0.01521 0.00064 0.00000 0.00548 0.00548 -0.00973 D21 3.12235 0.00030 0.00000 0.00354 0.00355 3.12590 D22 0.00401 -0.00043 0.00000 -0.00350 -0.00351 0.00050 D23 -3.13350 -0.00009 0.00000 -0.00154 -0.00154 -3.13504 D24 0.00946 0.00004 0.00000 -0.00007 -0.00008 0.00938 D25 -3.13778 0.00027 0.00000 0.00286 0.00287 -3.13491 D26 -0.00359 -0.00022 0.00000 -0.00197 -0.00197 -0.00557 D27 -3.13673 -0.00020 0.00000 -0.00231 -0.00231 -3.13904 D28 0.01746 -0.00017 0.00000 -0.00235 -0.00236 0.01510 D29 -3.14101 0.00006 0.00000 0.00161 0.00163 -3.13939 D30 0.89814 -0.00074 0.00000 0.00176 0.00176 0.89990 D31 3.01474 -0.00022 0.00000 0.00438 0.00439 3.01913 D32 -1.16328 0.00216 0.00000 0.01182 0.01183 -1.15145 D33 3.03978 -0.00153 0.00000 -0.00464 -0.00465 3.03513 D34 -1.12681 -0.00101 0.00000 -0.00202 -0.00202 -1.12883 D35 0.97835 0.00137 0.00000 0.00542 0.00542 0.98378 D36 -1.16046 -0.00100 0.00000 0.00209 0.00208 -1.15839 D37 0.95614 -0.00049 0.00000 0.00471 0.00471 0.96084 D38 3.06129 0.00190 0.00000 0.01215 0.01215 3.07344 D39 -1.02169 0.00025 0.00000 0.00147 0.00147 -1.02022 D40 1.10337 0.00038 0.00000 0.00287 0.00287 1.10624 D41 -3.10952 0.00023 0.00000 0.00067 0.00066 -3.10886 D42 3.13782 0.00100 0.00000 0.00558 0.00559 -3.13978 D43 -1.02031 0.00113 0.00000 0.00698 0.00698 -1.01333 D44 1.04999 0.00098 0.00000 0.00478 0.00477 1.05476 D45 1.04475 -0.00079 0.00000 -0.00119 -0.00118 1.04356 D46 -3.11338 -0.00067 0.00000 0.00021 0.00022 -3.11317 D47 -1.04308 -0.00082 0.00000 -0.00200 -0.00200 -1.04508 D48 -0.04714 0.00111 0.00000 0.00728 0.00727 -0.03986 D49 3.13194 0.00121 0.00000 0.00665 0.00665 3.13858 D50 2.04435 -0.00059 0.00000 -0.00187 -0.00188 2.04247 D51 -1.05976 -0.00049 0.00000 -0.00250 -0.00251 -1.06227 D52 -2.13575 -0.00026 0.00000 0.00234 0.00235 -2.13340 D53 1.04332 -0.00017 0.00000 0.00171 0.00172 1.04504 D54 0.99668 0.00074 0.00000 0.00116 0.00116 0.99783 D55 3.09578 0.00068 0.00000 0.00099 0.00100 3.09678 D56 -1.09419 0.00076 0.00000 0.00306 0.00306 -1.09113 D57 -1.13175 -0.00078 0.00000 -0.00227 -0.00227 -1.13402 D58 0.96735 -0.00084 0.00000 -0.00244 -0.00244 0.96492 D59 3.06057 -0.00075 0.00000 -0.00037 -0.00037 3.06020 D60 3.08267 0.00004 0.00000 -0.00416 -0.00416 3.07850 D61 -1.10141 -0.00001 0.00000 -0.00432 -0.00433 -1.10574 D62 0.99180 0.00007 0.00000 -0.00225 -0.00226 0.98954 D63 2.35099 0.00032 0.00000 0.00221 0.00221 2.35320 D64 -0.79978 0.00029 0.00000 0.00256 0.00256 -0.79722 D65 -1.79015 -0.00027 0.00000 0.00153 0.00153 -1.78862 D66 1.34227 -0.00030 0.00000 0.00188 0.00188 1.34415 D67 0.28061 0.00005 0.00000 0.00708 0.00708 0.28769 D68 -2.87016 0.00003 0.00000 0.00743 0.00743 -2.86273 D69 -0.02317 0.00051 0.00000 0.00562 0.00563 -0.01754 D70 3.13695 0.00021 0.00000 0.00116 0.00116 3.13811 D71 3.09053 0.00029 0.00000 0.00618 0.00619 3.09671 D72 -0.03255 -0.00000 0.00000 0.00172 0.00172 -0.03082 D73 2.87409 -0.00011 0.00000 0.00058 0.00058 2.87467 D74 -0.26687 -0.00016 0.00000 0.00028 0.00028 -0.26659 D75 -0.28694 0.00019 0.00000 0.00526 0.00526 -0.28167 D76 2.85529 0.00015 0.00000 0.00496 0.00496 2.86026 D77 3.12910 -0.00001 0.00000 0.00014 0.00014 3.12924 D78 -0.03504 0.00002 0.00000 0.00066 0.00066 -0.03438 D79 -0.01313 0.00003 0.00000 0.00044 0.00044 -0.01269 D80 3.10592 0.00006 0.00000 0.00096 0.00096 3.10688 D81 -3.13480 0.00007 0.00000 0.00106 0.00106 -3.13374 D82 0.00531 -0.00006 0.00000 -0.00128 -0.00128 0.00402 D83 0.00742 0.00002 0.00000 0.00077 0.00077 0.00819 D84 -3.13566 -0.00011 0.00000 -0.00158 -0.00158 -3.13724 D85 0.00870 -0.00006 0.00000 -0.00099 -0.00099 0.00771 D86 3.13956 -0.00004 0.00000 -0.00094 -0.00094 3.13862 D87 -3.11078 -0.00007 0.00000 -0.00139 -0.00139 -3.11218 D88 0.02007 -0.00005 0.00000 -0.00134 -0.00134 0.01873 D89 -3.13988 -0.00004 0.00000 -0.00156 -0.00156 -3.14144 D90 0.00152 0.00004 0.00000 0.00038 0.00038 0.00190 D91 0.01237 -0.00006 0.00000 -0.00161 -0.00161 0.01075 D92 -3.12942 0.00002 0.00000 0.00034 0.00034 -3.12909 D93 3.13423 0.00010 0.00000 0.00277 0.00277 3.13700 D94 -0.00311 0.00005 0.00000 0.00148 0.00148 -0.00163 D95 -0.00716 0.00002 0.00000 0.00081 0.00081 -0.00635 D96 3.13868 -0.00003 0.00000 -0.00048 -0.00048 3.13820 D97 0.00269 -0.00008 0.00000 -0.00144 -0.00143 0.00125 D98 -3.13741 0.00005 0.00000 0.00093 0.00093 -3.13648 D99 3.13998 -0.00002 0.00000 -0.00012 -0.00012 3.13987 D100 -0.00011 0.00011 0.00000 0.00224 0.00224 0.00213 D101 -3.09944 -0.00033 0.00000 -0.00495 -0.00495 -3.10438 D102 0.02663 -0.00017 0.00000 -0.00305 -0.00305 0.02357 D103 0.00627 -0.00023 0.00000 -0.00416 -0.00416 0.00211 D104 3.13233 -0.00006 0.00000 -0.00226 -0.00227 3.13007 D105 -0.03682 0.00023 0.00000 0.00573 0.00573 -0.03109 D106 3.09955 0.00001 0.00000 0.00340 0.00340 3.10296 D107 3.14090 0.00038 0.00000 0.00519 0.00519 -3.13709 D108 -0.00591 0.00015 0.00000 0.00286 0.00286 -0.00305 D109 3.13749 0.00015 0.00000 0.00253 0.00253 3.14003 D110 -0.00206 0.00014 0.00000 0.00254 0.00255 0.00048 D111 0.01138 0.00000 0.00000 0.00072 0.00072 0.01209 D112 -3.12818 -0.00001 0.00000 0.00073 0.00073 -3.12745 D113 3.14072 0.00003 0.00000 0.00066 0.00066 3.14137 D114 -0.00439 0.00002 0.00000 0.00154 0.00154 -0.00285 D115 -0.00291 0.00004 0.00000 0.00064 0.00064 -0.00227 D116 3.13517 0.00003 0.00000 0.00153 0.00153 3.13669 D117 0.00339 -0.00012 0.00000 -0.00202 -0.00202 0.00138 D118 -3.13971 -0.00009 0.00000 -0.00108 -0.00108 -3.14080 D119 -3.13460 -0.00012 0.00000 -0.00293 -0.00293 -3.13753 D120 0.00548 -0.00008 0.00000 -0.00200 -0.00200 0.00348 D121 3.13748 -0.00017 0.00000 -0.00202 -0.00202 3.13546 D122 0.00103 0.00003 0.00000 0.00027 0.00027 0.00130 D123 -0.00262 -0.00021 0.00000 -0.00294 -0.00294 -0.00556 D124 -3.13907 -0.00000 0.00000 -0.00065 -0.00065 -3.13972 Item Value Threshold Converged? Maximum Force 0.007680 0.000002 NO RMS Force 0.001785 0.000001 NO Maximum Displacement 0.114093 0.000006 NO RMS Displacement 0.015951 0.000004 NO Predicted change in Energy=-2.020069D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.004098 7.933685 6.652733 2 9 0 -2.048899 10.772731 2.844359 3 9 0 2.371599 9.529462 -0.072713 4 8 0 1.079438 8.389783 4.432253 5 7 0 1.118210 11.148290 5.107497 6 7 0 2.097290 10.856355 6.001926 7 7 0 2.795471 12.449712 4.540964 8 7 0 -0.506537 7.356921 6.480115 9 7 0 3.796140 4.320025 12.019291 10 6 0 3.074531 11.665810 5.624178 11 6 0 1.559574 12.089807 4.240852 12 6 0 -0.119517 10.401131 5.115805 13 6 0 -0.066586 9.163776 4.160546 14 6 0 -1.361117 8.293978 4.343407 15 6 0 -1.339207 7.062858 3.416345 16 6 0 -1.490701 7.848366 5.775473 17 6 0 -2.215132 7.254353 8.032223 18 6 0 -0.888286 7.021150 7.769064 19 6 0 3.002802 4.784547 11.304773 20 6 0 0.108126 6.456639 8.690286 21 6 0 -0.128824 6.395977 10.072276 22 6 0 0.813643 5.846975 10.933491 23 6 0 2.029381 5.351020 10.421144 24 6 0 2.275789 5.420133 9.039592 25 6 0 1.322727 5.966502 8.190566 26 6 0 0.045683 9.649897 2.719553 27 6 0 1.170264 9.346045 1.948568 28 6 0 1.274679 9.835521 0.651025 29 6 0 0.288308 10.632145 0.073520 30 6 0 -0.841300 10.940177 0.834889 31 6 0 -0.936835 10.446687 2.127318 32 1 0 4.019718 11.698080 6.148677 33 1 0 0.957314 12.472643 3.429857 34 1 0 0.971184 8.014317 5.324299 35 1 0 -2.225255 8.911253 4.093824 36 1 0 -2.763757 7.045442 8.936917 37 1 0 -1.045960 6.797297 10.487950 38 1 0 0.624170 5.806097 12.002129 39 1 0 3.211379 5.042255 8.643502 40 1 0 1.512795 6.014301 7.126438 41 1 0 1.962881 8.741873 2.365689 42 1 0 0.412293 10.996754 -0.940995 43 1 0 -1.642495 11.554112 0.441709 44 1 0 -0.944578 11.056018 4.835384 45 1 0 -0.269065 10.073485 6.142639 46 1 0 -0.446120 6.467680 3.609323 47 1 0 -2.221890 6.438322 3.581860 48 1 0 -1.328594 7.372623 2.369439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.845235 0.000000 3 F 8.756497 5.440204 0.000000 4 O 4.670527 4.241030 4.823200 0.000000 5 N 5.451134 3.910679 5.570113 2.840214 0.000000 6 N 5.915210 5.212302 6.223915 3.095782 1.357875 7 N 7.647815 5.399875 5.476636 4.409037 2.197240 8 N 2.569098 5.221624 7.479515 2.788523 4.347225 9 N 9.386251 12.648370 13.243266 9.028098 10.078165 10 C 7.206693 5.896992 6.124758 4.016644 2.088535 11 C 6.627038 4.087292 5.081495 3.735952 1.353637 12 C 4.095271 3.003342 5.821184 2.439315 1.445782 13 C 4.043897 2.872395 4.898872 1.409347 2.497750 14 C 2.856954 2.977315 5.912841 2.444050 3.857199 15 C 3.742247 3.820208 5.659305 2.939838 5.058621 16 C 1.751352 4.177909 7.207269 2.950083 4.259355 17 C 1.728279 6.270610 9.586667 5.010307 5.901519 18 C 2.560386 6.298738 8.855051 4.108455 5.305021 19 C 8.224439 11.530683 12.343412 7.995536 9.080482 20 C 4.002402 7.579991 9.558017 4.776122 5.989009 21 C 4.724936 8.665186 10.908329 6.102870 6.984884 22 C 6.103638 9.894002 11.710015 6.985887 7.882823 23 C 6.797572 10.170299 11.300332 6.782573 7.916654 24 C 6.316031 9.259273 9.996492 5.610495 7.043659 25 C 4.995614 7.940380 9.059613 4.478438 6.033081 26 C 5.264642 2.379833 3.636088 2.364292 3.016251 27 C 6.445869 3.633302 2.358478 2.662964 3.637256 28 C 7.612189 4.090874 1.349333 4.052895 4.648439 29 C 7.836305 3.627651 2.361651 4.965141 5.127970 30 C 6.896666 2.350383 3.624441 4.809861 4.705121 31 C 5.573880 1.362769 4.077643 3.689029 3.687401 32 H 7.984907 6.971577 6.791531 4.747229 3.131305 33 H 6.832412 3.502831 4.788582 4.205884 2.143426 34 H 4.192148 4.783288 5.777937 0.973878 3.144901 35 H 2.847851 2.248858 6.234843 3.362657 4.148569 36 H 2.462567 7.177950 10.663754 6.072018 6.824037 37 H 4.453602 8.673779 11.431186 6.612473 7.250106 38 H 6.804924 10.755347 12.756126 8.011599 8.736077 39 H 7.138325 9.702522 9.839342 5.786686 7.359915 40 H 4.930594 7.325607 8.057398 3.617920 5.530792 41 H 6.610809 4.521934 2.594831 2.274890 3.744572 42 H 8.872364 4.520681 2.597256 6.009424 6.091432 43 H 7.316985 2.558993 4.525128 5.774628 5.436521 44 H 4.158527 2.294331 6.116928 3.371641 2.082703 45 H 3.509893 3.812533 6.774929 2.752950 2.037463 46 H 4.237306 4.656988 5.556207 2.588247 5.157496 47 H 3.504029 4.400107 6.634093 3.928122 5.972239 48 H 4.633434 3.507866 4.930262 3.329930 5.266827 6 7 8 9 10 6 N 0.000000 7 N 2.271707 0.000000 8 N 4.388008 6.371820 0.000000 9 N 9.045351 11.091371 7.643182 0.000000 10 C 1.323976 1.365917 5.667734 9.766205 0.000000 11 C 2.216286 1.321756 5.628795 11.219441 2.094865 12 C 2.430365 3.608917 3.358324 9.998517 3.472723 13 C 3.307244 4.374182 2.972992 10.007120 4.274226 14 C 4.612703 5.881018 2.484734 10.065227 5.717044 15 C 5.734575 6.883206 3.188495 10.387763 6.748539 16 C 4.687532 6.408406 1.306376 8.909834 5.952908 17 C 5.974404 8.017904 2.310597 7.787322 7.296586 18 C 5.171579 7.311633 1.385591 6.877816 6.471269 19 C 8.112151 10.224816 6.496914 1.164346 8.923346 20 C 5.526441 7.768888 2.464381 5.408220 6.733205 21 C 6.435705 8.706011 3.737607 4.848276 7.603828 22 C 7.145766 9.401499 4.884196 3.522190 8.195075 23 C 7.059944 9.249586 5.097669 2.595855 7.998738 24 C 6.229910 8.361979 4.247753 3.521407 7.163206 25 C 5.413017 7.584233 2.864457 4.846420 6.491324 26 C 4.054454 4.326411 4.438976 11.355993 4.655606 27 C 4.423813 4.358276 5.225246 11.557490 4.745277 28 C 5.509168 4.927314 6.579854 12.884717 5.596577 29 C 6.202313 5.435759 7.239015 13.958839 6.296134 30 C 5.944796 5.407383 6.694801 13.799388 6.228769 31 C 4.938251 4.875233 5.355245 12.561376 5.459427 32 H 2.103751 2.156031 6.280326 9.431320 1.081443 33 H 3.244606 2.148000 6.133315 12.177951 3.154145 34 H 3.131209 4.859461 1.987898 8.151754 4.224618 35 H 5.109664 6.158597 3.326308 10.961277 6.165817 36 H 6.838640 8.912662 3.350812 7.743460 8.149089 37 H 6.817652 9.059416 4.082511 5.650470 8.021044 38 H 7.979826 10.223558 5.846040 3.502870 9.001043 39 H 6.482505 8.477866 4.884754 3.501358 7.280558 40 H 5.005162 7.052974 2.509594 5.658997 6.052715 41 H 4.208481 4.378709 4.994459 10.775231 4.516959 42 H 7.145843 6.151626 8.316581 14.966568 7.115943 43 H 6.737126 6.107498 7.441046 14.695277 7.008623 44 H 3.263992 4.002128 4.071897 10.929617 4.140927 45 H 2.496461 4.195616 2.747727 9.174052 3.739510 46 H 5.608382 6.867356 3.005968 9.661094 6.593571 47 H 6.635590 7.888638 3.490865 10.578001 7.716850 48 H 6.088351 6.892043 4.192097 11.344641 6.957894 11 12 13 14 15 11 C 0.000000 12 C 2.537030 0.000000 13 C 3.348508 1.564088 0.000000 14 C 4.790539 2.564812 1.570285 0.000000 15 C 5.861140 3.939527 2.566565 1.541292 0.000000 16 C 5.445096 2.971854 2.523172 1.505383 2.491076 17 C 7.211416 4.774862 4.822036 3.926516 4.702153 18 C 6.643161 4.365210 4.276381 3.684940 4.376212 19 C 10.263953 8.921784 8.924056 8.934233 9.288221 20 C 7.323712 5.328016 5.279930 4.942656 5.502430 21 C 8.323215 6.372437 6.527874 6.159618 6.797881 22 C 9.182635 7.446918 7.592678 7.358438 7.913319 23 C 9.155763 7.633349 7.623993 7.556148 7.958957 24 C 8.247753 6.778196 6.580780 6.598502 6.883869 25 C 7.290488 5.585711 5.328585 5.236488 5.575041 26 C 3.249520 2.516678 1.524919 2.540571 3.015992 27 C 3.596437 3.578845 2.540840 3.640053 3.696587 28 C 4.248509 4.711471 3.816670 4.791394 4.708190 29 C 4.594296 5.064023 4.357275 5.139996 5.153939 30 C 4.322780 4.374675 3.849126 4.425186 4.684594 31 C 3.660454 3.098570 2.556797 3.118528 3.643321 32 H 3.137763 4.458943 5.203195 6.618179 7.594011 33 H 1.080274 2.879783 3.539899 4.865278 5.877071 34 H 4.257896 2.632485 1.937148 2.545581 3.143799 35 H 4.944669 2.774583 2.174413 1.090896 2.158848 36 H 8.135714 5.731802 5.880118 4.962517 5.701436 37 H 8.592189 6.534972 6.826085 6.332044 7.082663 38 H 10.029826 8.311971 8.558129 8.293789 8.896628 39 H 8.472295 7.228905 6.915843 7.069105 7.218992 40 H 6.726111 5.094248 4.605448 4.604515 4.795642 41 H 3.858439 3.827879 2.741942 3.893705 3.850553 42 H 5.418723 6.109208 5.441953 6.194747 6.126149 43 H 4.997369 5.049356 4.693287 5.092238 5.395535 44 H 2.773619 1.090063 2.192455 2.836267 4.256140 45 H 3.320583 1.088166 2.190266 2.756167 4.200210 46 H 6.002496 4.224712 2.777917 2.170591 1.090451 47 H 6.831766 4.740972 3.522544 2.182738 1.093879 48 H 5.839137 4.263361 2.830010 2.178647 1.091823 16 17 18 19 20 16 C 0.000000 17 C 2.443475 0.000000 18 C 2.240891 1.372646 0.000000 19 C 7.755754 6.635991 5.713511 0.000000 20 C 3.604065 2.543014 1.469748 4.243889 0.000000 21 C 4.735679 3.041597 2.504478 3.731332 1.403468 22 C 5.993389 4.423975 3.780059 2.461508 2.429283 23 C 6.341133 5.229294 4.282014 1.431517 2.812381 24 C 5.544117 4.954547 3.766811 2.462431 2.427988 25 C 4.158061 3.768300 2.485664 3.730678 1.401860 26 C 3.865830 6.250950 5.768896 10.301562 6.771295 27 C 4.895813 7.269590 6.597040 10.569013 7.411314 28 C 6.152730 8.562902 7.953966 11.916422 8.798148 29 C 6.589884 9.000980 8.581670 12.950056 9.576846 30 C 5.864332 8.202092 7.965159 12.739206 9.094546 31 C 4.512990 6.833223 6.600451 11.480691 7.751450 32 H 6.732333 7.884657 6.970497 8.684261 7.016626 33 H 5.733989 7.647008 7.207894 11.193979 8.036513 34 H 2.508382 4.250060 3.228140 7.094009 3.808031 35 H 2.120670 4.272751 4.343658 9.816317 5.709401 36 H 3.501440 1.078473 2.209494 6.631108 2.941976 37 H 4.848709 2.757981 2.732639 4.594653 2.163228 38 H 6.885839 5.091094 4.656470 2.681000 3.414354 39 H 6.181376 5.891865 4.635507 2.681843 3.410697 40 H 3.769601 4.031826 2.681772 4.603358 2.148111 41 H 4.934797 7.195701 6.347164 9.831027 6.975882 42 H 7.657982 10.071126 9.662404 13.973586 10.652077 43 H 6.496509 8.742524 8.649087 13.616606 9.853320 44 H 3.386894 5.127060 4.988968 9.836979 6.092843 45 H 2.564832 3.912187 3.513608 8.082426 4.440085 46 H 2.773022 4.828074 4.219630 8.599300 5.111114 47 H 2.708284 4.524564 4.432929 9.469729 5.614742 48 H 3.442917 5.732979 5.428936 10.261546 6.546472 21 22 23 24 25 21 C 0.000000 22 C 1.389726 0.000000 23 C 2.423116 1.409429 0.000000 24 C 2.793004 2.430415 1.405055 0.000000 25 C 2.415012 2.792327 2.419433 1.388413 0.000000 26 C 8.042449 9.084093 9.040459 7.925097 6.717903 27 C 8.739861 9.648809 9.406533 8.180317 7.099796 28 C 10.127204 11.038576 10.776621 9.532362 8.474450 29 C 10.867118 11.879091 11.747125 10.559621 9.419379 30 C 10.319239 11.430717 11.461927 10.368427 9.139280 31 C 8.954524 10.088122 10.176041 9.130538 7.870239 32 H 7.792132 8.210286 7.905732 7.128204 6.655378 33 H 9.067927 10.011226 10.037178 9.107437 8.070177 34 H 5.135400 6.015416 5.847287 4.715421 3.540144 35 H 6.816416 8.087382 8.414997 7.543735 6.167904 36 H 2.941720 4.268538 5.296052 5.296149 4.291911 37 H 1.083966 2.135356 3.399103 3.876640 3.402774 38 H 2.153901 1.086075 2.163614 3.413714 3.878366 39 H 3.876972 3.411856 2.156957 1.083978 2.150904 40 H 3.393899 3.874334 3.400278 2.143678 1.082026 41 H 8.322856 9.116381 8.740289 7.461424 6.483955 42 H 11.947891 12.949314 12.790133 11.583758 10.465073 43 H 11.029296 12.193503 12.310570 11.265089 10.002935 44 H 7.057371 8.210504 8.520103 7.733649 6.503929 45 H 5.383844 6.479807 6.774226 6.043368 4.857481 46 H 6.471134 7.457594 7.333208 6.163924 4.936374 47 H 6.819694 7.975627 8.125967 7.145115 5.833275 48 H 7.856652 8.958781 8.955045 7.829095 6.549214 26 27 28 29 30 26 C 0.000000 27 C 1.396935 0.000000 28 C 2.413234 1.390722 0.000000 29 C 2.832874 2.438792 1.393216 0.000000 30 C 2.450208 2.797843 2.394042 1.396632 0.000000 31 C 1.396767 2.383953 2.728325 2.398637 1.386734 32 H 5.634438 5.593959 6.420945 7.208826 7.241564 33 H 3.050164 3.466293 3.844092 3.885873 3.509604 34 H 3.211911 3.634376 5.024776 5.906778 5.656903 35 H 2.755245 4.039891 4.995666 5.044037 4.080750 36 H 7.302859 8.343040 9.630655 10.036900 9.192805 37 H 8.347275 9.183072 10.553732 11.177955 10.506518 38 H 10.063580 10.672560 12.062627 12.872267 12.377949 39 H 8.145254 8.216502 9.518713 10.641232 10.591701 40 H 5.898356 6.166699 7.522592 8.518656 8.330042 41 H 2.150669 1.080396 2.147036 3.410479 3.878056 42 H 3.917658 3.413054 2.150977 1.085151 2.174503 43 H 3.415341 3.880438 3.392237 2.171079 1.083245 44 H 2.726634 3.966140 4.891173 4.937107 4.003504 45 H 3.463526 4.493448 5.709431 6.120211 5.408403 46 H 3.340669 3.695375 4.801566 5.512174 5.277962 47 H 4.024882 4.757017 5.688300 6.016453 5.451475 48 H 2.682758 3.211824 3.974399 4.302337 3.914044 31 32 33 34 35 31 C 0.000000 32 H 6.504208 0.000000 33 H 3.064132 4.167763 0.000000 34 H 4.447206 4.852140 4.844148 0.000000 35 H 2.807976 7.140624 4.822146 3.540591 0.000000 36 H 7.827947 8.685439 8.580710 5.285784 5.217930 37 H 9.123054 8.276959 9.275739 5.675676 6.836987 38 H 11.021964 8.972631 10.864514 7.042022 8.961166 39 H 9.427419 7.153850 9.352731 4.986857 8.076244 40 H 7.116033 6.288563 7.462135 2.746109 5.618015 41 H 3.372175 5.223095 4.007775 3.204086 4.533831 42 H 3.396655 7.985538 4.645390 6.961408 6.054369 43 H 2.136732 8.040576 4.065923 6.572758 4.545575 44 H 2.775782 5.175057 2.756723 3.627826 2.605775 45 H 4.087542 4.586175 3.823500 2.539305 3.061880 46 H 4.274300 7.331379 6.169394 2.709609 3.061227 47 H 4.453544 8.556359 6.822278 3.964288 2.525373 48 H 3.108371 7.848353 5.688591 3.798940 2.478888 36 37 38 39 40 36 H 0.000000 37 H 2.327682 0.000000 38 H 4.733872 2.462631 0.000000 39 H 6.308811 4.960554 4.307839 0.000000 40 H 4.757098 4.296519 4.960380 2.476196 0.000000 41 H 8.270431 8.877253 10.162278 7.393028 5.505175 42 H 11.102852 12.263064 13.946766 11.625555 9.545649 43 H 9.682659 11.131491 13.108041 11.542694 9.237475 44 H 6.018032 7.078028 9.021356 8.242517 6.058590 45 H 4.816692 5.497153 7.303566 6.609166 4.540909 46 H 5.838536 6.912594 8.486601 6.383737 4.051295 47 H 5.416535 7.014681 8.910707 7.555769 5.166401 48 H 6.730416 8.143776 9.952688 8.087388 5.705047 41 42 43 44 45 41 H 0.000000 42 H 4.292199 0.000000 43 H 4.960758 2.538636 0.000000 44 H 4.461835 5.933900 4.476557 0.000000 45 H 4.584771 7.175971 6.048072 1.769352 0.000000 46 H 3.538626 6.477252 6.110392 4.775409 4.410314 47 H 4.929274 6.940782 6.030552 4.952370 4.856494 48 H 3.564922 5.208070 4.615141 4.449241 4.759653 46 47 48 46 H 0.000000 47 H 1.776225 0.000000 48 H 1.770592 1.772248 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320294 0.0728640 0.0652213 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2607700454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3119.2021208903 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.008085 -0.001672 0.002286 Rot= 1.000000 0.000082 0.000191 -0.000180 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48159842 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001188520 -0.000141248 0.000180965 2 9 -0.002184983 0.001148476 0.000774636 3 9 -0.001343958 0.000328494 0.000936442 4 8 0.001124365 0.001640249 -0.002123840 5 7 -0.001297500 -0.000399538 -0.001209153 6 7 0.000961077 -0.000513850 0.002189126 7 7 0.000780263 -0.000000240 0.000722546 8 7 -0.001510753 0.000792496 -0.000910253 9 7 -0.001542117 0.000877289 -0.001080946 10 6 0.000357275 0.000870868 -0.001597499 11 6 0.000953325 0.000668194 0.000098332 12 6 -0.000419300 -0.001158963 -0.001185539 13 6 0.000127049 -0.000002521 0.001769527 14 6 0.000098339 -0.001601707 -0.000085586 15 6 -0.000780803 -0.000361586 0.000006520 16 6 0.001874576 -0.001076235 0.001619239 17 6 -0.000012094 -0.000023962 0.000980856 18 6 -0.000666098 0.000688189 -0.002664832 19 6 0.002111450 -0.001113585 0.001134318 20 6 -0.001484075 0.000568143 0.000349985 21 6 0.001939742 -0.001336283 0.003095846 22 6 0.001305987 -0.000406161 -0.001031361 23 6 -0.003607480 0.001528282 0.000317511 24 6 0.000062954 -0.000328107 0.001494588 25 6 0.002258017 -0.000743984 -0.000430386 26 6 0.001114012 -0.000048230 -0.000299513 27 6 0.000803062 0.000600592 -0.001962209 28 6 -0.001682616 0.001282082 -0.001011578 29 6 0.001325990 -0.001117479 0.001063187 30 6 0.002517141 -0.000611945 -0.001709220 31 6 0.000293103 0.000134113 -0.001227443 32 1 -0.000230610 -0.000101616 -0.000183929 33 1 -0.000531790 -0.000212496 -0.000117575 34 1 -0.000728706 -0.000313327 0.001011238 35 1 -0.000675176 0.000670054 0.000024270 36 1 -0.000524810 -0.000026292 0.000892856 37 1 -0.000687967 0.000275370 0.000023325 38 1 0.000227368 0.000032482 -0.001050360 39 1 0.000308159 -0.000080532 -0.000329412 40 1 0.000185356 -0.000051054 -0.001041074 41 1 0.000440504 -0.000447541 0.000684184 42 1 -0.000299383 -0.000335471 0.000980104 43 1 -0.000446708 0.000232504 0.000022921 44 1 -0.000136888 0.000639962 -0.000355876 45 1 -0.000164106 -0.001145002 0.001123120 46 1 0.000808977 -0.000131554 0.000383435 47 1 0.000127286 0.000447653 0.000236760 48 1 0.000041064 0.000405018 -0.000508256 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607480 RMS 0.001056772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003197415 RMS 0.000730577 Search for a local minimum. Step number 91 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 55 DE= 2.05D-04 DEPred=-2.02D-04 R=-1.01D+00 Trust test=-1.01D+00 RLast= 6.09D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.05101223 RMS(Int)= 0.00055135 Iteration 2 RMS(Cart)= 0.00100839 RMS(Int)= 0.00001820 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00001820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30958 0.00154 0.00000 0.02404 0.02403 3.33360 R2 3.26597 0.00044 0.00000 0.00686 0.00687 3.27285 R3 2.57526 0.00247 0.00000 0.03856 0.03856 2.61382 R4 2.54987 -0.00167 0.00000 -0.02611 -0.02611 2.52376 R5 2.66328 -0.00062 0.00000 -0.00972 -0.00972 2.65356 R6 1.84036 0.00113 0.00000 0.01764 0.01764 1.85800 R7 2.56601 0.00188 0.00000 0.02935 0.02937 2.59539 R8 2.55800 0.00072 0.00000 0.01118 0.01120 2.56920 R9 2.73213 0.00101 0.00000 0.01583 0.01583 2.74796 R10 2.50195 0.00110 0.00000 0.01714 0.01714 2.51909 R11 2.58121 -0.00080 0.00000 -0.01252 -0.01255 2.56866 R12 2.49776 0.00033 0.00000 0.00513 0.00512 2.50287 R13 2.46869 -0.00185 0.00000 -0.02891 -0.02892 2.43977 R14 2.61839 0.00006 0.00000 0.00101 0.00101 2.61940 R15 2.20029 -0.00206 0.00000 -0.03228 -0.03228 2.16802 R16 2.04363 -0.00029 0.00000 -0.00459 -0.00459 2.03904 R17 2.04142 0.00031 0.00000 0.00484 0.00484 2.04626 R18 2.95570 -0.00140 0.00000 -0.02185 -0.02185 2.93384 R19 2.05992 0.00058 0.00000 0.00906 0.00906 2.06898 R20 2.05634 0.00143 0.00000 0.02232 0.02232 2.07865 R21 2.96741 0.00191 0.00000 0.02990 0.02990 2.99731 R22 2.88168 0.00206 0.00000 0.03226 0.03226 2.91394 R23 2.91262 -0.00036 0.00000 -0.00558 -0.00558 2.90704 R24 2.84476 0.00172 0.00000 0.02697 0.02697 2.87173 R25 2.06150 0.00091 0.00000 0.01421 0.01421 2.07570 R26 2.06065 0.00080 0.00000 0.01254 0.01254 2.07319 R27 2.06713 -0.00032 0.00000 -0.00504 -0.00504 2.06209 R28 2.06325 0.00060 0.00000 0.00942 0.00942 2.07267 R29 2.59393 0.00062 0.00000 0.00974 0.00976 2.60369 R30 2.03802 0.00102 0.00000 0.01597 0.01597 2.05399 R31 2.77742 0.00194 0.00000 0.03035 0.03035 2.80777 R32 2.70518 0.00051 0.00000 0.00804 0.00804 2.71321 R33 2.65217 0.00186 0.00000 0.02903 0.02902 2.68119 R34 2.64913 0.00259 0.00000 0.04051 0.04052 2.68965 R35 2.62620 -0.00166 0.00000 -0.02590 -0.02592 2.60028 R36 2.04840 0.00069 0.00000 0.01083 0.01083 2.05923 R37 2.66343 -0.00284 0.00000 -0.04434 -0.04435 2.61909 R38 2.05238 -0.00107 0.00000 -0.01680 -0.01680 2.03558 R39 2.65517 -0.00042 0.00000 -0.00656 -0.00655 2.64862 R40 2.62372 0.00034 0.00000 0.00534 0.00537 2.62909 R41 2.04842 0.00041 0.00000 0.00648 0.00648 2.05490 R42 2.04473 0.00105 0.00000 0.01649 0.01649 2.06122 R43 2.63982 0.00067 0.00000 0.01045 0.01046 2.65029 R44 2.63951 0.00207 0.00000 0.03244 0.03245 2.67196 R45 2.62808 -0.00106 0.00000 -0.01656 -0.01656 2.61153 R46 2.04165 0.00084 0.00000 0.01309 0.01309 2.05475 R47 2.63280 -0.00320 0.00000 -0.05000 -0.05001 2.58279 R48 2.63925 -0.00173 0.00000 -0.02701 -0.02702 2.61223 R49 2.05064 -0.00106 0.00000 -0.01663 -0.01663 2.03401 R50 2.62055 0.00072 0.00000 0.01122 0.01122 2.63177 R51 2.04704 0.00045 0.00000 0.00710 0.00710 2.05414 A1 1.55698 0.00013 0.00000 0.00206 0.00205 1.55904 A2 1.87332 -0.00108 0.00000 -0.01693 -0.01693 1.85639 A3 1.91363 -0.00066 0.00000 -0.01037 -0.01034 1.90329 A4 2.09715 0.00104 0.00000 0.01622 0.01621 2.11336 A5 2.26825 -0.00037 0.00000 -0.00585 -0.00586 2.26238 A6 1.78526 -0.00050 0.00000 -0.00775 -0.00772 1.77755 A7 1.78731 -0.00005 0.00000 -0.00085 -0.00090 1.78641 A8 1.96640 0.00031 0.00000 0.00483 0.00482 1.97122 A9 2.01124 0.00068 0.00000 0.01060 0.01058 2.02181 A10 2.12349 -0.00037 0.00000 -0.00578 -0.00578 2.11771 A11 2.14845 -0.00031 0.00000 -0.00482 -0.00482 2.14363 A12 1.92719 0.00054 0.00000 0.00844 0.00843 1.93563 A13 2.14761 -0.00077 0.00000 -0.01211 -0.01211 2.13550 A14 2.20838 0.00024 0.00000 0.00368 0.00368 2.21206 A15 1.95665 -0.00073 0.00000 -0.01144 -0.01145 1.94520 A16 1.91348 -0.00015 0.00000 -0.00229 -0.00228 1.91121 A17 1.85322 0.00072 0.00000 0.01121 0.01117 1.86438 A18 1.92173 0.00051 0.00000 0.00791 0.00790 1.92964 A19 1.92066 -0.00048 0.00000 -0.00754 -0.00752 1.91315 A20 1.89613 0.00016 0.00000 0.00250 0.00250 1.89863 A21 1.92222 -0.00025 0.00000 -0.00391 -0.00390 1.91832 A22 1.92166 0.00056 0.00000 0.00873 0.00876 1.93042 A23 1.87275 -0.00106 0.00000 -0.01653 -0.01655 1.85619 A24 1.91684 -0.00053 0.00000 -0.00832 -0.00836 1.90848 A25 1.90438 0.00042 0.00000 0.00656 0.00654 1.91092 A26 1.92550 0.00086 0.00000 0.01343 0.01346 1.93896 A27 1.93979 -0.00055 0.00000 -0.00858 -0.00858 1.93121 A28 1.92379 0.00081 0.00000 0.01265 0.01265 1.93644 A29 1.88911 -0.00014 0.00000 -0.00221 -0.00219 1.88692 A30 1.91449 -0.00010 0.00000 -0.00154 -0.00151 1.91298 A31 1.90246 0.00036 0.00000 0.00563 0.00561 1.90807 A32 1.89331 -0.00038 0.00000 -0.00598 -0.00598 1.88733 A33 1.91895 -0.00046 0.00000 -0.00718 -0.00720 1.91175 A34 1.93217 -0.00044 0.00000 -0.00686 -0.00688 1.92529 A35 1.92864 -0.00017 0.00000 -0.00262 -0.00263 1.92601 A36 1.89914 0.00045 0.00000 0.00703 0.00701 1.90615 A37 1.89292 0.00030 0.00000 0.00476 0.00475 1.89767 A38 1.89116 0.00035 0.00000 0.00543 0.00542 1.89658 A39 1.98138 -0.00012 0.00000 -0.00189 -0.00192 1.97945 A40 2.13705 0.00014 0.00000 0.00213 0.00215 2.13920 A41 2.16473 -0.00002 0.00000 -0.00024 -0.00023 2.16450 A42 1.93374 -0.00089 0.00000 -0.01388 -0.01385 1.91989 A43 2.11004 0.00039 0.00000 0.00613 0.00611 2.11615 A44 2.23909 0.00049 0.00000 0.00772 0.00770 2.24679 A45 1.98613 0.00057 0.00000 0.00893 0.00895 1.99508 A46 2.08216 0.00041 0.00000 0.00638 0.00637 2.08853 A47 2.21482 -0.00098 0.00000 -0.01529 -0.01530 2.19952 A48 2.11688 0.00024 0.00000 0.00378 0.00378 2.12066 A49 2.09237 0.00070 0.00000 0.01095 0.01095 2.10332 A50 2.07394 -0.00094 0.00000 -0.01473 -0.01473 2.05921 A51 2.10924 0.00026 0.00000 0.00400 0.00396 2.11319 A52 2.09954 -0.00039 0.00000 -0.00613 -0.00611 2.09343 A53 2.07420 0.00014 0.00000 0.00213 0.00215 2.07636 A54 2.09291 0.00052 0.00000 0.00808 0.00804 2.10094 A55 2.10170 -0.00022 0.00000 -0.00339 -0.00337 2.09832 A56 2.08853 -0.00030 0.00000 -0.00468 -0.00466 2.08387 A57 2.09602 -0.00028 0.00000 -0.00434 -0.00434 2.09168 A58 2.10268 -0.00069 0.00000 -0.01082 -0.01082 2.09185 A59 2.08449 0.00097 0.00000 0.01516 0.01516 2.09965 A60 2.09469 0.00006 0.00000 0.00098 0.00102 2.09571 A61 2.08692 0.00017 0.00000 0.00263 0.00261 2.08953 A62 2.10158 -0.00023 0.00000 -0.00361 -0.00363 2.09794 A63 2.11105 -0.00086 0.00000 -0.01348 -0.01344 2.09760 A64 2.07982 0.00047 0.00000 0.00740 0.00738 2.08719 A65 2.09232 0.00039 0.00000 0.00608 0.00606 2.09838 A66 2.10769 -0.00178 0.00000 -0.02778 -0.02779 2.07990 A67 2.13026 0.00271 0.00000 0.04234 0.04233 2.17259 A68 2.04468 -0.00093 0.00000 -0.01457 -0.01455 2.03014 A69 2.09303 0.00019 0.00000 0.00301 0.00302 2.09606 A70 2.09342 -0.00050 0.00000 -0.00783 -0.00784 2.08558 A71 2.09665 0.00031 0.00000 0.00483 0.00483 2.10148 A72 2.07331 -0.00050 0.00000 -0.00775 -0.00775 2.06557 A73 2.07477 -0.00034 0.00000 -0.00526 -0.00526 2.06951 A74 2.13510 0.00083 0.00000 0.01301 0.01300 2.14811 A75 2.06322 0.00039 0.00000 0.00612 0.00610 2.06932 A76 2.09296 -0.00002 0.00000 -0.00039 -0.00038 2.09258 A77 2.12700 -0.00037 0.00000 -0.00573 -0.00572 2.12128 A78 2.07751 0.00061 0.00000 0.00952 0.00951 2.08702 A79 2.12392 -0.00008 0.00000 -0.00125 -0.00124 2.12268 A80 2.08176 -0.00053 0.00000 -0.00828 -0.00827 2.07349 A81 2.07991 0.00152 0.00000 0.02382 0.02382 2.10372 A82 2.05044 -0.00043 0.00000 -0.00673 -0.00674 2.04370 A83 2.15282 -0.00109 0.00000 -0.01710 -0.01709 2.13573 A84 3.14580 -0.00052 0.00000 -0.00810 -0.00810 3.13771 A85 3.14503 -0.00002 0.00000 -0.00036 -0.00036 3.14467 D1 -0.00364 0.00017 0.00000 0.00272 0.00273 -0.00091 D2 3.12997 0.00016 0.00000 0.00250 0.00251 3.13248 D3 0.01179 -0.00022 0.00000 -0.00348 -0.00345 0.00834 D4 -3.10479 -0.00014 0.00000 -0.00216 -0.00215 -3.10694 D5 1.15654 0.00004 0.00000 0.00059 0.00053 1.15707 D6 -0.95981 0.00050 0.00000 0.00784 0.00783 -0.95198 D7 -3.05580 -0.00022 0.00000 -0.00342 -0.00336 -3.05915 D8 0.01509 -0.00027 0.00000 -0.00422 -0.00419 0.01090 D9 3.06829 -0.00030 0.00000 -0.00465 -0.00463 3.06366 D10 -0.01618 0.00017 0.00000 0.00265 0.00267 -0.01352 D11 3.12800 0.00006 0.00000 0.00096 0.00097 3.12896 D12 -3.05802 0.00011 0.00000 0.00171 0.00171 -3.05631 D13 0.08615 0.00000 0.00000 0.00001 0.00002 0.08617 D14 -1.59419 0.00022 0.00000 0.00350 0.00354 -1.59065 D15 2.54908 0.00018 0.00000 0.00285 0.00284 2.55192 D16 0.50380 -0.00033 0.00000 -0.00510 -0.00512 0.49868 D17 1.43872 0.00020 0.00000 0.00310 0.00314 1.44185 D18 -0.70120 0.00016 0.00000 0.00245 0.00244 -0.69876 D19 -2.74648 -0.00035 0.00000 -0.00549 -0.00552 -2.75200 D20 -0.00973 0.00028 0.00000 0.00436 0.00438 -0.00535 D21 3.12590 0.00014 0.00000 0.00216 0.00216 3.12806 D22 0.00050 -0.00018 0.00000 -0.00286 -0.00288 -0.00238 D23 -3.13504 -0.00004 0.00000 -0.00062 -0.00062 -3.13565 D24 0.00938 0.00001 0.00000 0.00012 0.00010 0.00948 D25 -3.13491 0.00012 0.00000 0.00185 0.00186 -3.13305 D26 -0.00557 -0.00008 0.00000 -0.00133 -0.00133 -0.00689 D27 -3.13904 -0.00007 0.00000 -0.00111 -0.00111 -3.14014 D28 0.01510 -0.00008 0.00000 -0.00126 -0.00128 0.01382 D29 -3.13939 0.00001 0.00000 0.00021 0.00022 -3.13917 D30 0.89990 -0.00027 0.00000 -0.00429 -0.00429 0.89561 D31 3.01913 -0.00009 0.00000 -0.00135 -0.00130 3.01783 D32 -1.15145 0.00090 0.00000 0.01415 0.01418 -1.13728 D33 3.03513 -0.00061 0.00000 -0.00949 -0.00952 3.02561 D34 -1.12883 -0.00042 0.00000 -0.00655 -0.00653 -1.13536 D35 0.98378 0.00057 0.00000 0.00895 0.00895 0.99272 D36 -1.15839 -0.00040 0.00000 -0.00618 -0.00622 -1.16461 D37 0.96084 -0.00021 0.00000 -0.00324 -0.00324 0.95761 D38 3.07344 0.00078 0.00000 0.01226 0.01224 3.08569 D39 -1.02022 0.00011 0.00000 0.00177 0.00175 -1.01847 D40 1.10624 0.00017 0.00000 0.00269 0.00264 1.10888 D41 -3.10886 0.00009 0.00000 0.00140 0.00136 -3.10751 D42 -3.13978 0.00041 0.00000 0.00640 0.00641 -3.13337 D43 -1.01333 0.00047 0.00000 0.00732 0.00731 -1.00602 D44 1.05476 0.00039 0.00000 0.00603 0.00602 1.06079 D45 1.04356 -0.00032 0.00000 -0.00493 -0.00487 1.03869 D46 -3.11317 -0.00026 0.00000 -0.00401 -0.00398 -3.11715 D47 -1.04508 -0.00034 0.00000 -0.00530 -0.00527 -1.05034 D48 -0.03986 0.00044 0.00000 0.00684 0.00679 -0.03307 D49 3.13858 0.00048 0.00000 0.00745 0.00742 -3.13718 D50 2.04247 -0.00023 0.00000 -0.00367 -0.00371 2.03876 D51 -1.06227 -0.00020 0.00000 -0.00306 -0.00309 -1.06535 D52 -2.13340 -0.00009 0.00000 -0.00140 -0.00133 -2.13473 D53 1.04504 -0.00005 0.00000 -0.00078 -0.00071 1.04434 D54 0.99783 0.00028 0.00000 0.00442 0.00442 1.00225 D55 3.09678 0.00026 0.00000 0.00412 0.00414 3.10091 D56 -1.09113 0.00030 0.00000 0.00474 0.00475 -1.08638 D57 -1.13402 -0.00031 0.00000 -0.00479 -0.00479 -1.13882 D58 0.96492 -0.00032 0.00000 -0.00508 -0.00508 0.95984 D59 3.06020 -0.00029 0.00000 -0.00446 -0.00447 3.05573 D60 3.07850 0.00000 0.00000 0.00003 0.00002 3.07853 D61 -1.10574 -0.00002 0.00000 -0.00026 -0.00026 -1.10600 D62 0.98954 0.00002 0.00000 0.00035 0.00035 0.98989 D63 2.35320 0.00012 0.00000 0.00185 0.00184 2.35504 D64 -0.79722 0.00010 0.00000 0.00160 0.00159 -0.79564 D65 -1.78862 -0.00010 0.00000 -0.00157 -0.00157 -1.79018 D66 1.34415 -0.00012 0.00000 -0.00182 -0.00182 1.34232 D67 0.28769 0.00005 0.00000 0.00079 0.00080 0.28849 D68 -2.86273 0.00003 0.00000 0.00054 0.00054 -2.86219 D69 -0.01754 0.00022 0.00000 0.00346 0.00346 -0.01408 D70 3.13811 0.00010 0.00000 0.00164 0.00164 3.13976 D71 3.09671 0.00012 0.00000 0.00195 0.00196 3.09867 D72 -0.03082 0.00001 0.00000 0.00013 0.00014 -0.03068 D73 2.87467 -0.00003 0.00000 -0.00047 -0.00047 2.87420 D74 -0.26659 -0.00006 0.00000 -0.00089 -0.00089 -0.26748 D75 -0.28167 0.00009 0.00000 0.00144 0.00144 -0.28023 D76 2.86026 0.00007 0.00000 0.00102 0.00102 2.86127 D77 3.12924 -0.00001 0.00000 -0.00018 -0.00018 3.12906 D78 -0.03438 0.00000 0.00000 0.00006 0.00006 -0.03431 D79 -0.01269 0.00002 0.00000 0.00025 0.00024 -0.01245 D80 3.10688 0.00003 0.00000 0.00049 0.00048 3.10736 D81 -3.13374 0.00004 0.00000 0.00065 0.00065 -3.13309 D82 0.00402 -0.00003 0.00000 -0.00040 -0.00040 0.00362 D83 0.00819 0.00002 0.00000 0.00024 0.00023 0.00842 D84 -3.13724 -0.00005 0.00000 -0.00082 -0.00082 -3.13806 D85 0.00771 -0.00003 0.00000 -0.00047 -0.00047 0.00724 D86 3.13862 -0.00001 0.00000 -0.00022 -0.00022 3.13840 D87 -3.11218 -0.00004 0.00000 -0.00060 -0.00060 -3.11278 D88 0.01873 -0.00002 0.00000 -0.00035 -0.00035 0.01838 D89 -3.14144 -0.00001 0.00000 -0.00015 -0.00014 -3.14159 D90 0.00190 0.00002 0.00000 0.00035 0.00035 0.00225 D91 0.01075 -0.00003 0.00000 -0.00040 -0.00040 0.01035 D92 -3.12909 0.00001 0.00000 0.00009 0.00009 -3.12899 D93 3.13700 0.00004 0.00000 0.00065 0.00065 3.13766 D94 -0.00163 0.00002 0.00000 0.00031 0.00031 -0.00133 D95 -0.00635 0.00001 0.00000 0.00016 0.00017 -0.00618 D96 3.13820 -0.00001 0.00000 -0.00018 -0.00018 3.13802 D97 0.00125 -0.00004 0.00000 -0.00060 -0.00060 0.00065 D98 -3.13648 0.00003 0.00000 0.00046 0.00046 -3.13602 D99 3.13987 -0.00002 0.00000 -0.00025 -0.00024 3.13962 D100 0.00213 0.00005 0.00000 0.00081 0.00081 0.00295 D101 -3.10438 -0.00014 0.00000 -0.00216 -0.00218 -3.10656 D102 0.02357 -0.00007 0.00000 -0.00111 -0.00113 0.02245 D103 0.00211 -0.00010 0.00000 -0.00156 -0.00155 0.00056 D104 3.13007 -0.00003 0.00000 -0.00050 -0.00049 3.12958 D105 -0.03109 0.00011 0.00000 0.00173 0.00173 -0.02935 D106 3.10296 0.00001 0.00000 0.00012 0.00010 3.10306 D107 -3.13709 0.00017 0.00000 0.00265 0.00265 -3.13444 D108 -0.00305 0.00007 0.00000 0.00103 0.00103 -0.00202 D109 3.14003 0.00007 0.00000 0.00104 0.00105 3.14107 D110 0.00048 0.00006 0.00000 0.00095 0.00095 0.00144 D111 0.01209 0.00001 0.00000 0.00009 0.00008 0.01218 D112 -3.12745 -0.00000 0.00000 -0.00001 -0.00001 -3.12746 D113 3.14137 0.00001 0.00000 0.00020 0.00020 3.14158 D114 -0.00285 0.00001 0.00000 0.00016 0.00016 -0.00269 D115 -0.00227 0.00002 0.00000 0.00029 0.00030 -0.00197 D116 3.13669 0.00002 0.00000 0.00025 0.00025 3.13695 D117 0.00138 -0.00006 0.00000 -0.00089 -0.00089 0.00048 D118 -3.14080 -0.00004 0.00000 -0.00065 -0.00065 -3.14145 D119 -3.13753 -0.00006 0.00000 -0.00086 -0.00086 -3.13839 D120 0.00348 -0.00004 0.00000 -0.00062 -0.00062 0.00286 D121 3.13546 -0.00008 0.00000 -0.00122 -0.00122 3.13424 D122 0.00130 0.00002 0.00000 0.00024 0.00023 0.00153 D123 -0.00556 -0.00009 0.00000 -0.00146 -0.00146 -0.00702 D124 -3.13972 -0.00000 0.00000 -0.00000 -0.00001 -3.13973 Item Value Threshold Converged? Maximum Force 0.003197 0.000002 NO RMS Force 0.000731 0.000001 NO Maximum Displacement 0.227124 0.000006 NO RMS Displacement 0.051358 0.000004 NO Predicted change in Energy=-5.353032D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.026377 7.907817 6.703497 2 9 0 -2.105159 10.864382 2.724170 3 9 0 2.399360 9.521795 -0.016177 4 8 0 1.069081 8.429709 4.404473 5 7 0 1.105331 11.155742 5.093886 6 7 0 2.129333 10.868261 5.962826 7 7 0 2.765426 12.479854 4.478774 8 7 0 -0.529523 7.350417 6.493959 9 7 0 3.771580 4.299624 12.053626 10 6 0 3.085906 11.695757 5.541845 11 6 0 1.520360 12.110227 4.219178 12 6 0 -0.138257 10.402627 5.123489 13 6 0 -0.088433 9.186173 4.160117 14 6 0 -1.387906 8.300081 4.364938 15 6 0 -1.363698 7.077672 3.431334 16 6 0 -1.508420 7.837651 5.807499 17 6 0 -2.223641 7.223183 8.076970 18 6 0 -0.895638 7.001314 7.784477 19 6 0 2.998989 4.755185 11.338233 20 6 0 0.118217 6.427542 8.706708 21 6 0 -0.109175 6.353654 10.105241 22 6 0 0.829837 5.807160 10.949634 23 6 0 2.027239 5.323110 10.446831 24 6 0 2.294902 5.387952 9.072563 25 6 0 1.354596 5.933056 8.204073 26 6 0 0.018746 9.686116 2.705365 27 6 0 1.161738 9.370342 1.956510 28 6 0 1.296522 9.843271 0.665005 29 6 0 0.355972 10.625071 0.054950 30 6 0 -0.785445 10.957662 0.760213 31 6 0 -0.948240 10.493354 2.063078 32 1 0 4.047746 11.735800 6.029215 33 1 0 0.883164 12.489648 3.430158 34 1 0 0.965338 8.047477 5.304386 35 1 0 -2.264089 8.919500 4.130120 36 1 0 -2.763926 7.003379 8.994129 37 1 0 -1.031064 6.751961 10.528225 38 1 0 0.644159 5.760670 12.009675 39 1 0 3.238840 5.008398 8.688667 40 1 0 1.558136 5.980019 7.133512 41 1 0 1.943755 8.761773 2.404137 42 1 0 0.515608 10.968938 -0.952426 43 1 0 -1.565262 11.576276 0.323433 44 1 0 -0.972101 11.063561 4.865445 45 1 0 -0.272388 10.050102 6.156775 46 1 0 -0.456006 6.490723 3.618906 47 1 0 -2.239409 6.450420 3.605783 48 1 0 -1.365087 7.398604 2.382531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.042317 0.000000 3 F 8.786215 5.440839 0.000000 4 O 4.725533 4.338992 4.743884 0.000000 5 N 5.496442 4.000961 5.518789 2.812092 0.000000 6 N 5.991174 5.331025 6.134685 3.082067 1.373420 7 N 7.707003 5.423189 5.393394 4.391672 2.210781 8 N 2.566882 5.389052 7.461576 2.843653 4.371893 9 N 9.373108 12.832414 13.222488 9.103331 10.126856 10 C 7.284087 5.964699 6.007418 4.003532 2.101181 11 C 6.671200 4.114799 5.040918 3.712708 1.359561 12 C 4.130585 3.136662 5.799270 2.422201 1.454156 13 C 4.090782 2.990905 4.872698 1.404203 2.485196 14 C 2.882242 3.127652 5.918626 2.460722 3.860362 15 C 3.763070 3.922884 5.658593 2.948460 5.048845 16 C 1.764066 4.361664 7.212648 2.993748 4.283768 17 C 1.731917 6.474938 9.599728 5.077889 5.953642 18 C 2.555448 6.480196 8.835159 4.162315 5.338766 19 C 8.229514 11.729308 12.328939 8.081070 9.140291 20 C 4.011551 7.773012 9.532405 4.839633 6.031812 21 C 4.743137 8.877546 10.898301 6.180377 7.046187 22 C 6.108423 10.091975 11.683789 7.055079 7.935554 23 C 6.799433 10.364453 11.280158 6.861422 7.970165 24 C 6.346511 9.468574 9.985227 5.704909 7.107204 25 C 5.034315 8.143538 9.030121 4.555410 6.083736 26 C 5.331058 2.428916 3.619546 2.359816 3.007573 27 C 6.497166 3.673427 2.333697 2.624099 3.610257 28 C 7.674427 4.105394 1.335517 4.004186 4.623215 29 C 7.938950 3.638567 2.323297 4.924072 5.121916 30 C 7.045988 2.368010 3.578754 4.807332 4.732334 31 C 5.704134 1.383172 4.058775 3.716228 3.720444 32 H 8.071637 7.038532 6.645733 4.737349 3.141515 33 H 6.855103 3.474188 4.794186 4.179349 2.143981 34 H 4.232116 4.901063 5.704246 0.983213 3.118528 35 H 2.868250 2.405103 6.269154 3.380117 4.157237 36 H 2.476668 7.392815 10.685858 6.147464 6.886593 37 H 4.466074 8.886447 11.429094 6.687734 7.313652 38 H 6.799897 10.946563 12.721946 8.071148 8.783372 39 H 7.183347 9.920992 9.841229 5.896400 7.433985 40 H 4.991901 7.531203 8.023085 3.699704 5.581506 41 H 6.626911 4.573520 2.577427 2.208317 3.697133 42 H 8.973810 4.516271 2.553293 5.954022 6.077874 43 H 7.503177 2.561605 4.478220 5.787533 5.483260 44 H 4.190132 2.430751 6.129765 3.363941 2.091986 45 H 3.531677 3.975535 6.747050 2.737842 2.061622 46 H 4.257894 4.759112 5.527599 2.588952 5.135731 47 H 3.512714 4.503146 6.638533 3.937207 5.961693 48 H 4.657245 3.560342 4.942955 3.328153 5.250761 6 7 8 9 10 6 N 0.000000 7 N 2.281284 0.000000 8 N 4.441491 6.420965 0.000000 9 N 9.107240 11.194056 7.662683 0.000000 10 C 1.333044 1.359278 5.732349 9.878068 0.000000 11 C 2.225676 1.324463 5.659721 11.289468 2.090973 12 C 2.462371 3.627935 3.368569 10.027974 3.498920 13 C 3.316273 4.369713 3.001896 10.054131 4.275935 14 C 4.638940 5.893525 2.484233 10.086618 5.738530 15 C 5.742673 6.879707 3.185893 10.413095 6.751293 16 C 4.737296 6.448358 1.291071 8.911236 6.005280 17 C 6.058430 8.091378 2.322099 7.765543 7.390674 18 C 5.236616 7.371938 1.386127 6.878058 6.551327 19 C 8.186635 10.333307 6.530897 1.147266 9.043075 20 C 5.594057 7.843063 2.483450 5.392305 6.824781 21 C 6.523205 8.800614 3.769826 4.803697 7.718238 22 C 7.222998 9.494387 4.907397 3.485013 8.307202 23 C 7.132000 9.347814 5.125642 2.583029 8.111122 24 C 6.303306 8.462823 4.298586 3.500253 7.271868 25 C 5.475368 7.663476 2.912611 4.830007 6.579789 26 C 4.057474 4.300489 4.484365 11.423136 4.635920 27 C 4.385267 4.313084 5.246799 11.596344 4.686641 28 C 5.459953 4.863546 6.597384 12.905759 5.515177 29 C 6.173083 5.368045 7.277932 13.987347 6.221328 30 C 5.964152 5.362224 6.778905 13.879377 6.196463 31 C 4.981972 4.855212 5.448494 12.666888 5.460946 32 H 2.106499 2.145188 6.356018 9.574263 1.079013 33 H 3.255186 2.154669 6.147703 12.238612 3.153023 34 H 3.121739 4.854681 2.033614 8.214233 4.226482 35 H 5.143797 6.172010 3.325429 10.979731 6.190559 36 H 6.933261 8.997442 3.371030 7.706078 8.255738 37 H 6.911939 9.155215 4.109135 5.604123 8.139689 38 H 8.053423 10.313181 5.859006 3.452151 9.111543 39 H 6.557378 8.588945 4.949985 3.479816 7.392337 40 H 5.058822 7.124117 2.577855 5.650715 6.126757 41 H 4.139566 4.336288 4.983540 10.787231 4.444996 42 H 7.101757 6.069800 8.344737 14.974594 7.022126 43 H 6.778943 6.069446 7.550234 14.799627 6.991385 44 H 3.295645 4.015534 4.078648 10.950949 4.162284 45 H 2.544655 4.236473 2.732784 9.175757 3.790048 46 H 5.598284 6.854684 3.001734 9.685964 6.582949 47 H 6.645215 7.884451 3.474948 10.588860 7.721456 48 H 6.088350 6.875644 4.195752 11.380646 6.946808 11 12 13 14 15 11 C 0.000000 12 C 2.546506 0.000000 13 C 3.337933 1.552523 0.000000 14 C 4.795464 2.560805 1.586109 0.000000 15 C 5.853641 3.926884 2.569670 1.538339 0.000000 16 C 5.472767 2.987359 2.559051 1.519654 2.498935 17 C 7.265212 4.814637 4.873826 3.954408 4.726797 18 C 6.682021 4.384451 4.308268 3.690849 4.378900 19 C 10.342336 8.964315 8.982826 8.968722 9.324485 20 C 7.375422 5.357849 5.322053 4.962437 5.517999 21 C 8.392810 6.419726 6.585446 6.194741 6.829280 22 C 9.246866 7.483281 7.639273 7.381820 7.934144 23 C 9.225267 7.669996 7.676073 7.583864 7.987123 24 C 8.327319 6.830989 6.651232 6.648707 6.932818 25 C 7.352844 5.629891 5.386899 5.278549 5.610553 26 C 3.228435 2.526927 1.541990 2.579524 3.040093 27 C 3.571449 3.575661 2.540222 3.666970 3.716083 28 C 4.221533 4.716943 3.816502 4.824634 4.730527 29 C 4.571901 5.097433 4.372678 5.198335 5.190499 30 C 4.313883 4.445794 3.896581 4.518820 4.745902 31 C 3.654727 3.167083 2.616403 3.209722 3.702920 32 H 3.131152 4.485568 5.205968 6.642311 7.598084 33 H 1.082835 2.875122 3.519913 4.856341 5.859853 34 H 4.241659 2.607178 1.927801 2.546395 3.142174 35 H 4.950831 2.775898 2.192144 1.098415 2.165949 36 H 8.199706 5.781944 5.940584 5.000428 5.736798 37 H 8.661689 6.582981 6.882350 6.364756 7.112144 38 H 10.088432 8.341433 8.595716 8.307822 8.908082 39 H 8.565365 7.294723 7.002307 7.136987 7.287304 40 H 6.787799 5.145619 4.672439 4.661207 4.842321 41 H 3.832204 3.797637 2.719074 3.893310 3.851048 42 H 5.390506 6.137180 5.448046 6.246641 6.155574 43 H 4.998300 5.143377 4.755393 5.205639 5.471483 44 H 2.779485 1.094858 2.191562 2.839053 4.254097 45 H 3.348485 1.099975 2.183313 2.741830 4.177838 46 H 5.987084 4.203299 2.773710 2.167666 1.097085 47 H 6.822429 4.726331 3.523964 2.173158 1.091213 48 H 5.822239 4.247601 2.825785 2.177870 1.096808 16 17 18 19 20 16 C 0.000000 17 C 2.457561 0.000000 18 C 2.232353 1.377813 0.000000 19 C 7.772216 6.633454 5.730829 0.000000 20 C 3.611062 2.552237 1.485809 4.245061 0.000000 21 C 4.757176 3.056294 2.534548 3.706218 1.418824 22 C 6.002657 4.425048 3.797564 2.441901 2.433515 23 C 6.351945 5.224605 4.295080 1.435769 2.809299 24 C 5.579151 4.977600 3.800217 2.455482 2.439786 25 C 4.191409 3.805832 2.526022 3.730196 1.423303 26 C 3.920752 6.320480 5.817356 10.378937 6.829665 27 C 4.930416 7.316495 6.618934 10.615643 7.437351 28 C 6.191564 8.613573 7.973028 11.945912 8.816156 29 C 6.658640 9.087356 8.628078 12.990518 9.619184 30 C 5.977646 8.339644 8.062574 12.833049 9.191593 31 C 4.624635 6.963301 6.703098 11.598952 7.861678 32 H 6.790855 7.992953 7.066354 8.832584 7.126555 33 H 5.745651 7.679892 7.228142 11.262161 8.073182 34 H 2.533107 4.305377 3.272391 7.168139 3.862331 35 H 2.134253 4.296132 4.348151 9.848777 5.729782 36 H 3.525183 1.086924 2.225705 6.615163 2.953124 37 H 4.867427 2.766395 2.758382 4.569963 2.178076 38 H 6.885814 5.082263 4.665027 2.647085 3.410414 39 H 6.232357 5.926056 4.677946 2.672423 3.428204 40 H 3.822678 4.091137 2.736385 4.610418 2.179126 41 H 4.935016 7.205239 6.333200 9.848062 6.964455 42 H 7.719989 10.152051 9.698821 13.994220 10.680874 43 H 6.637434 8.916289 8.777577 13.736283 9.981126 44 H 3.403175 5.160304 5.002843 9.872291 6.118559 45 H 2.558262 3.935226 3.511831 8.098491 4.447209 46 H 2.777000 4.851326 4.219711 8.633486 5.120493 47 H 2.703018 4.537502 4.423876 9.492387 5.619462 48 H 3.455968 5.761469 5.436842 10.307154 6.567981 21 22 23 24 25 21 C 0.000000 22 C 1.376008 0.000000 23 C 2.396450 1.385961 0.000000 24 C 2.789012 2.417756 1.401592 0.000000 25 C 2.435974 2.798093 2.419596 1.391254 0.000000 26 C 8.116639 9.147248 9.110442 8.012260 6.790121 27 C 8.781654 9.678983 9.445355 8.232964 7.133314 28 C 10.162258 11.058101 10.800460 9.567323 8.492980 29 C 10.930220 11.921869 11.785377 10.606800 9.456239 30 C 10.439529 11.530876 11.553784 10.469258 9.232415 31 C 9.083917 10.202591 10.289423 9.258293 7.988191 32 H 7.928523 8.349505 8.044898 7.254626 6.756842 33 H 9.120959 10.059871 10.094646 9.179533 8.124125 34 H 5.203059 6.075048 5.915619 4.799997 3.609776 35 H 6.850496 8.109551 8.440993 7.594997 6.213761 36 H 2.950324 4.262636 5.280995 5.311072 4.328048 37 H 1.089699 2.129129 3.376605 3.878340 3.429819 38 H 2.132138 1.077184 2.132335 3.389763 3.875183 39 H 3.876287 3.399013 2.158277 1.087409 2.154112 40 H 3.427930 3.888842 3.410230 2.157148 1.090750 41 H 8.325897 9.110218 8.747359 7.481569 6.479815 42 H 11.998467 12.976969 12.810287 11.610930 10.483581 43 H 11.183906 12.326206 12.429455 11.390500 10.123043 44 H 7.098121 8.239787 8.549894 7.783680 6.548437 45 H 5.411169 6.495302 6.785080 6.068643 4.877353 46 H 6.497047 7.473970 7.358694 6.206929 4.961152 47 H 6.840337 7.985374 8.140949 7.181538 5.859079 48 H 7.893636 8.985858 8.991579 7.886367 6.590513 26 27 28 29 30 26 C 0.000000 27 C 1.402472 0.000000 28 C 2.412567 1.381961 0.000000 29 C 2.831971 2.416513 1.366752 0.000000 30 C 2.459099 2.782487 2.363370 1.382334 0.000000 31 C 1.413940 2.392596 2.723265 2.398102 1.392673 32 H 5.610885 5.523709 6.318675 7.110187 7.192192 33 H 3.021975 3.461114 3.849707 3.891864 3.501406 34 H 3.214978 3.605110 4.985822 5.879787 5.673088 35 H 2.798028 4.082172 5.053546 5.136215 4.206752 36 H 7.381660 8.398895 9.691571 10.137028 9.346021 37 H 8.420718 9.227057 10.595139 11.252303 10.637777 38 H 10.117829 10.694099 12.074550 12.909721 12.474089 39 H 8.249239 8.286304 9.567013 10.695747 10.698083 40 H 5.976065 6.201030 7.538882 8.551476 8.419515 41 H 2.156573 1.087326 2.147820 3.392877 3.869489 42 H 3.907933 3.381553 2.119678 1.076352 2.150814 43 H 3.428613 3.869058 3.363003 2.160559 1.087003 44 H 2.746830 3.985243 4.927419 5.009682 4.110837 45 H 3.482740 4.490102 5.715225 6.160982 5.496342 46 H 3.357154 3.697683 4.799632 5.518507 5.313586 47 H 4.047190 4.776384 5.715105 6.064003 5.525080 48 H 2.692940 3.233278 4.001307 4.334716 3.954085 31 32 33 34 35 31 C 0.000000 32 H 6.498753 0.000000 33 H 3.034491 4.163888 0.000000 34 H 4.488895 4.861106 4.822071 0.000000 35 H 2.912240 7.167801 4.810521 3.545212 0.000000 36 H 7.969700 8.808258 8.623120 5.348996 5.251661 37 H 9.255463 8.418673 9.325656 5.740425 6.866901 38 H 11.129638 9.113314 10.906163 7.091794 8.973490 39 H 9.566337 7.279076 9.442998 5.085092 8.146121 40 H 7.236119 6.367625 7.519686 2.823383 5.680696 41 H 3.387968 5.139340 4.009317 3.143082 4.550807 42 H 3.385601 7.861767 4.653461 6.919891 6.144850 43 H 2.140047 8.005452 4.059653 6.608045 4.694431 44 H 2.859890 5.196646 2.745138 3.611524 2.609011 45 H 4.172722 4.639118 3.836812 2.503805 3.058180 46 H 4.322494 7.321490 6.149480 2.698989 3.070742 47 H 4.515792 8.563678 6.800998 3.963110 2.524261 48 H 3.138995 7.836348 5.663116 3.793304 2.485034 36 37 38 39 40 36 H 0.000000 37 H 2.327975 0.000000 38 H 4.717297 2.446166 0.000000 39 H 6.332966 4.965488 4.281049 0.000000 40 H 4.815535 4.338655 4.965927 2.487433 0.000000 41 H 8.287473 8.881987 10.147016 7.433733 5.500349 42 H 11.198882 12.328034 13.969919 11.657388 9.558167 43 H 9.875686 11.300317 13.238999 11.670199 9.351518 44 H 6.061497 7.117615 9.042841 8.307469 6.114623 45 H 4.851892 5.528371 7.314077 6.645146 4.568413 46 H 5.872166 6.938128 8.494018 6.446057 4.082896 47 H 5.441981 7.033578 8.911572 7.610936 5.204564 48 H 6.769504 8.178145 9.970046 8.165573 5.755818 41 42 43 44 45 41 H 0.000000 42 H 4.263531 0.000000 43 H 4.956204 2.515292 0.000000 44 H 4.456286 6.005818 4.609186 0.000000 45 H 4.544598 7.211514 6.166734 1.784441 0.000000 46 H 3.520253 6.472675 6.160637 4.767710 4.375348 47 H 4.927998 6.984582 6.123945 4.947109 4.830573 48 H 3.578705 5.235096 4.661855 4.444233 4.740185 46 47 48 46 H 0.000000 47 H 1.783906 0.000000 48 H 1.783060 1.777593 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310436 0.0718741 0.0643007 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.4563802752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3105.3982420696 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000507 0.002549 -0.000839 Rot= 1.000000 0.000001 0.000191 -0.000100 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.47658637 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000215743 0.000461365 -0.001301263 2 9 0.013177525 -0.006338807 -0.002509871 3 9 0.010527132 -0.003234200 -0.006137870 4 8 -0.001292015 -0.006160232 0.010697569 5 7 0.007254044 0.003830909 0.002141482 6 7 -0.001945913 0.005282550 -0.006979691 7 7 -0.004901747 -0.000470103 -0.002315941 8 7 0.010618797 -0.005104066 0.008256468 9 7 0.026747201 -0.015757225 0.024687414 10 6 -0.005467334 -0.006557855 0.004520314 11 6 -0.002457957 -0.001972055 0.001395892 12 6 0.002037717 0.002354835 0.005173572 13 6 -0.007856165 0.001376645 -0.005722654 14 6 0.000066712 0.003077578 0.000976759 15 6 0.002893795 -0.000119053 -0.001410691 16 6 -0.009949987 0.007233978 -0.010171197 17 6 0.002922932 -0.000436130 -0.001275165 18 6 0.003730468 -0.004337424 0.008707905 19 6 -0.026656170 0.015787558 -0.024977391 20 6 0.005665006 -0.002346070 0.000378288 21 6 -0.009890794 0.006852241 -0.016742856 22 6 -0.005482739 0.001545213 0.007048730 23 6 0.015334063 -0.006810136 -0.002477113 24 6 0.000153512 0.000613196 -0.005807061 25 6 -0.010550925 0.004660994 0.002305977 26 6 -0.005718863 0.002679054 -0.002248475 27 6 -0.002372988 -0.003144510 0.010358781 28 6 0.008596483 -0.007709762 0.006997844 29 6 -0.007399043 0.008017630 -0.009082309 30 6 -0.013003038 0.003317627 0.009313187 31 6 -0.001145437 -0.002212158 0.006910535 32 1 0.001334297 -0.000391131 0.001086212 33 1 0.001077585 -0.000270504 0.000925160 34 1 0.002085018 0.001940481 -0.006655179 35 1 0.002994138 -0.000525949 -0.000264623 36 1 0.002718168 0.001061486 -0.004355782 37 1 0.002416298 -0.000994194 -0.001769316 38 1 -0.001323418 -0.000059135 0.005329346 39 1 -0.001674398 0.000687689 0.000682860 40 1 -0.001500962 0.000071800 0.004766696 41 1 -0.002985568 0.002554774 -0.002156373 42 1 0.000726485 0.001720509 -0.005083342 43 1 0.001122307 -0.001141446 0.001204639 44 1 0.001539351 -0.001020275 -0.000351237 45 1 0.001553658 0.002862798 -0.005349616 46 1 -0.003001073 0.001529382 -0.001020611 47 1 -0.000718305 -0.001374843 -0.000273369 48 1 0.000217889 -0.001033029 0.002573368 ------------------------------------------------------------------- Cartesian Forces: Max 0.026747201 RMS 0.006908570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039663041 RMS 0.004611047 Search for a local minimum. Step number 92 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 55 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02136120 RMS(Int)= 0.00012099 Iteration 2 RMS(Cart)= 0.00019640 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33360 -0.00334 0.00000 -0.00422 -0.00422 3.32938 R2 3.27285 0.00066 0.00000 0.00083 0.00084 3.27369 R3 2.61382 -0.01392 0.00000 -0.01755 -0.01755 2.59627 R4 2.52376 0.01260 0.00000 0.01589 0.01589 2.53965 R5 2.65356 0.00363 0.00000 0.00458 0.00458 2.65814 R6 1.85800 -0.00707 0.00000 -0.00891 -0.00891 1.84910 R7 2.59539 -0.00801 0.00000 -0.01009 -0.01009 2.58530 R8 2.56920 -0.00593 0.00000 -0.00748 -0.00748 2.56172 R9 2.74796 -0.00466 0.00000 -0.00588 -0.00588 2.74208 R10 2.51909 -0.00847 0.00000 -0.01068 -0.01068 2.50841 R11 2.56866 0.00308 0.00000 0.00388 0.00388 2.57254 R12 2.50287 -0.00371 0.00000 -0.00467 -0.00467 2.49820 R13 2.43977 0.01255 0.00000 0.01583 0.01582 2.45559 R14 2.61940 -0.00254 0.00000 -0.00320 -0.00320 2.61620 R15 2.16802 0.03966 0.00000 0.05000 0.05000 2.21802 R16 2.03904 0.00167 0.00000 0.00210 0.00210 2.04114 R17 2.04626 -0.00140 0.00000 -0.00177 -0.00177 2.04449 R18 2.93384 0.00301 0.00000 0.00379 0.00379 2.93764 R19 2.06898 -0.00171 0.00000 -0.00215 -0.00215 2.06683 R20 2.07865 -0.00613 0.00000 -0.00773 -0.00773 2.07092 R21 2.99731 -0.00792 0.00000 -0.00999 -0.00999 2.98732 R22 2.91394 -0.00881 0.00000 -0.01111 -0.01111 2.90283 R23 2.90704 0.00086 0.00000 0.00109 0.00109 2.90812 R24 2.87173 -0.00757 0.00000 -0.00954 -0.00954 2.86219 R25 2.07570 -0.00263 0.00000 -0.00331 -0.00331 2.07239 R26 2.07319 -0.00348 0.00000 -0.00438 -0.00438 2.06881 R27 2.06209 0.00132 0.00000 0.00167 0.00167 2.06376 R28 2.07267 -0.00276 0.00000 -0.00348 -0.00348 2.06918 R29 2.60369 -0.00360 0.00000 -0.00454 -0.00453 2.59916 R30 2.05399 -0.00524 0.00000 -0.00661 -0.00661 2.04738 R31 2.80777 -0.01034 0.00000 -0.01303 -0.01303 2.79474 R32 2.71321 -0.00013 0.00000 -0.00016 -0.00016 2.71305 R33 2.68119 -0.01090 0.00000 -0.01374 -0.01375 2.66744 R34 2.68965 -0.01336 0.00000 -0.01684 -0.01684 2.67281 R35 2.60028 0.01084 0.00000 0.01367 0.01367 2.61394 R36 2.05923 -0.00309 0.00000 -0.00390 -0.00390 2.05533 R37 2.61909 0.01551 0.00000 0.01955 0.01955 2.63864 R38 2.03558 0.00548 0.00000 0.00690 0.00690 2.04248 R39 2.64862 0.00184 0.00000 0.00232 0.00232 2.65095 R40 2.62909 -0.00169 0.00000 -0.00214 -0.00213 2.62696 R41 2.05490 -0.00193 0.00000 -0.00244 -0.00244 2.05247 R42 2.06122 -0.00496 0.00000 -0.00625 -0.00625 2.05497 R43 2.65029 -0.00238 0.00000 -0.00301 -0.00300 2.64728 R44 2.67196 -0.01562 0.00000 -0.01969 -0.01969 2.65227 R45 2.61153 0.00766 0.00000 0.00965 0.00966 2.62118 R46 2.05475 -0.00446 0.00000 -0.00563 -0.00563 2.04912 R47 2.58279 0.02167 0.00000 0.02732 0.02732 2.61011 R48 2.61223 0.01129 0.00000 0.01424 0.01423 2.62646 R49 2.03401 0.00541 0.00000 0.00683 0.00683 2.04084 R50 2.63177 -0.00472 0.00000 -0.00595 -0.00595 2.62582 R51 2.05414 -0.00194 0.00000 -0.00244 -0.00244 2.05169 A1 1.55904 -0.00215 0.00000 -0.00271 -0.00271 1.55632 A2 1.85639 0.00292 0.00000 0.00368 0.00368 1.86007 A3 1.90329 0.00395 0.00000 0.00499 0.00499 1.90828 A4 2.11336 -0.00369 0.00000 -0.00466 -0.00466 2.10870 A5 2.26238 -0.00026 0.00000 -0.00033 -0.00034 2.26205 A6 1.77755 0.00038 0.00000 0.00048 0.00048 1.77803 A7 1.78641 -0.00044 0.00000 -0.00056 -0.00056 1.78584 A8 1.97122 -0.00213 0.00000 -0.00269 -0.00269 1.96853 A9 2.02181 -0.00135 0.00000 -0.00171 -0.00171 2.02010 A10 2.11771 0.00009 0.00000 0.00011 0.00011 2.11782 A11 2.14363 0.00127 0.00000 0.00160 0.00160 2.14523 A12 1.93563 -0.00254 0.00000 -0.00320 -0.00320 1.93243 A13 2.13550 0.00163 0.00000 0.00205 0.00205 2.13755 A14 2.21206 0.00091 0.00000 0.00115 0.00115 2.21321 A15 1.94520 0.00361 0.00000 0.00455 0.00455 1.94975 A16 1.91121 -0.00103 0.00000 -0.00130 -0.00130 1.90991 A17 1.86438 -0.00199 0.00000 -0.00251 -0.00251 1.86187 A18 1.92964 -0.00151 0.00000 -0.00190 -0.00190 1.92774 A19 1.91315 0.00017 0.00000 0.00022 0.00022 1.91337 A20 1.89863 0.00069 0.00000 0.00088 0.00087 1.89951 A21 1.91832 0.00011 0.00000 0.00014 0.00014 1.91846 A22 1.93042 -0.00127 0.00000 -0.00160 -0.00159 1.92883 A23 1.85619 0.00372 0.00000 0.00469 0.00469 1.86088 A24 1.90848 0.00209 0.00000 0.00264 0.00263 1.91112 A25 1.91092 -0.00157 0.00000 -0.00197 -0.00197 1.90895 A26 1.93896 -0.00310 0.00000 -0.00391 -0.00391 1.93505 A27 1.93121 0.00219 0.00000 0.00276 0.00276 1.93397 A28 1.93644 -0.00338 0.00000 -0.00426 -0.00426 1.93218 A29 1.88692 -0.00024 0.00000 -0.00030 -0.00030 1.88662 A30 1.91298 0.00068 0.00000 0.00086 0.00086 1.91385 A31 1.90807 -0.00076 0.00000 -0.00096 -0.00096 1.90711 A32 1.88733 0.00150 0.00000 0.00189 0.00189 1.88922 A33 1.91175 0.00051 0.00000 0.00065 0.00065 1.91240 A34 1.92529 0.00111 0.00000 0.00140 0.00140 1.92669 A35 1.92601 0.00002 0.00000 0.00002 0.00002 1.92604 A36 1.90615 -0.00075 0.00000 -0.00095 -0.00095 1.90520 A37 1.89767 -0.00047 0.00000 -0.00059 -0.00059 1.89708 A38 1.89658 -0.00046 0.00000 -0.00058 -0.00058 1.89600 A39 1.97945 0.00046 0.00000 0.00058 0.00058 1.98003 A40 2.13920 0.00031 0.00000 0.00039 0.00039 2.13959 A41 2.16450 -0.00077 0.00000 -0.00097 -0.00096 2.16354 A42 1.91989 0.00493 0.00000 0.00622 0.00622 1.92611 A43 2.11615 -0.00234 0.00000 -0.00295 -0.00295 2.11320 A44 2.24679 -0.00259 0.00000 -0.00326 -0.00327 2.24353 A45 1.99508 -0.00111 0.00000 -0.00140 -0.00140 1.99368 A46 2.08853 -0.00132 0.00000 -0.00166 -0.00166 2.08687 A47 2.19952 0.00243 0.00000 0.00306 0.00306 2.20257 A48 2.12066 -0.00111 0.00000 -0.00140 -0.00140 2.11926 A49 2.10332 -0.00403 0.00000 -0.00508 -0.00508 2.09824 A50 2.05921 0.00514 0.00000 0.00648 0.00648 2.06569 A51 2.11319 -0.00109 0.00000 -0.00137 -0.00138 2.11181 A52 2.09343 -0.00009 0.00000 -0.00011 -0.00011 2.09332 A53 2.07636 0.00118 0.00000 0.00149 0.00149 2.07785 A54 2.10094 -0.00353 0.00000 -0.00445 -0.00446 2.09649 A55 2.09832 0.00133 0.00000 0.00168 0.00169 2.10001 A56 2.08387 0.00220 0.00000 0.00277 0.00277 2.08664 A57 2.09168 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0.00153 0.00000 0.00193 0.00193 -3.11522 D47 -1.05034 0.00125 0.00000 0.00158 0.00158 -1.04876 D48 -0.03307 -0.00085 0.00000 -0.00107 -0.00107 -0.03414 D49 -3.13718 -0.00097 0.00000 -0.00123 -0.00123 -3.13841 D50 2.03876 0.00055 0.00000 0.00070 0.00069 2.03945 D51 -1.06535 0.00043 0.00000 0.00054 0.00054 -1.06482 D52 -2.13473 0.00014 0.00000 0.00018 0.00018 -2.13455 D53 1.04434 0.00001 0.00000 0.00002 0.00002 1.04436 D54 1.00225 -0.00108 0.00000 -0.00136 -0.00136 1.00089 D55 3.10091 -0.00099 0.00000 -0.00125 -0.00124 3.09967 D56 -1.08638 -0.00083 0.00000 -0.00105 -0.00105 -1.08743 D57 -1.13882 0.00126 0.00000 0.00158 0.00158 -1.13723 D58 0.95984 0.00135 0.00000 0.00170 0.00170 0.96154 D59 3.05573 0.00150 0.00000 0.00189 0.00189 3.05762 D60 3.07853 -0.00051 0.00000 -0.00065 -0.00065 3.07788 D61 -1.10600 -0.00042 0.00000 -0.00053 -0.00053 -1.10653 D62 0.98989 -0.00027 0.00000 -0.00034 -0.00034 0.98955 D63 2.35504 -0.00067 0.00000 -0.00084 -0.00084 2.35420 D64 -0.79564 -0.00057 0.00000 -0.00072 -0.00072 -0.79636 D65 -1.79018 0.00031 0.00000 0.00039 0.00039 -1.78979 D66 1.34232 0.00041 0.00000 0.00051 0.00051 1.34284 D67 0.28849 0.00067 0.00000 0.00084 0.00084 0.28933 D68 -2.86219 0.00076 0.00000 0.00096 0.00096 -2.86123 D69 -0.01408 -0.00003 0.00000 -0.00004 -0.00004 -0.01412 D70 3.13976 -0.00002 0.00000 -0.00003 -0.00003 3.13973 D71 3.09867 0.00006 0.00000 0.00008 0.00008 3.09875 D72 -0.03068 0.00007 0.00000 0.00009 0.00009 -0.03059 D73 2.87420 0.00007 0.00000 0.00008 0.00008 2.87428 D74 -0.26748 0.00010 0.00000 0.00012 0.00012 -0.26736 D75 -0.28023 0.00006 0.00000 0.00007 0.00007 -0.28016 D76 2.86127 0.00009 0.00000 0.00011 0.00011 2.86138 D77 3.12906 -0.00000 0.00000 -0.00000 -0.00000 3.12906 D78 -0.03431 0.00001 0.00000 0.00002 0.00002 -0.03430 D79 -0.01245 -0.00003 0.00000 -0.00004 -0.00004 -0.01248 D80 3.10736 -0.00002 0.00000 -0.00002 -0.00002 3.10734 D81 -3.13309 0.00004 0.00000 0.00005 0.00005 -3.13304 D82 0.00362 0.00002 0.00000 0.00003 0.00003 0.00365 D83 0.00842 0.00007 0.00000 0.00009 0.00009 0.00851 D84 -3.13806 0.00005 0.00000 0.00006 0.00006 -3.13799 D85 0.00724 -0.00003 0.00000 -0.00003 -0.00004 0.00720 D86 3.13840 -0.00001 0.00000 -0.00002 -0.00002 3.13838 D87 -3.11278 -0.00003 0.00000 -0.00003 -0.00003 -3.11281 D88 0.01838 -0.00001 0.00000 -0.00002 -0.00002 0.01836 D89 -3.14159 -0.00001 0.00000 -0.00001 -0.00001 3.14159 D90 0.00225 0.00000 0.00000 0.00000 0.00000 0.00226 D91 0.01035 -0.00002 0.00000 -0.00002 -0.00002 0.01033 D92 -3.12899 -0.00000 0.00000 -0.00001 -0.00001 -3.12900 D93 3.13766 0.00003 0.00000 0.00004 0.00004 3.13770 D94 -0.00133 0.00002 0.00000 0.00002 0.00002 -0.00131 D95 -0.00618 0.00002 0.00000 0.00003 0.00003 -0.00616 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13803 D97 0.00065 -0.00001 0.00000 -0.00001 -0.00001 0.00064 D98 -3.13602 0.00001 0.00000 0.00002 0.00002 -3.13601 D99 3.13962 0.00001 0.00000 0.00001 0.00001 3.13963 D100 0.00295 0.00003 0.00000 0.00004 0.00004 0.00299 D101 -3.10656 0.00032 0.00000 0.00041 0.00040 -3.10616 D102 0.02245 0.00025 0.00000 0.00032 0.00032 0.02277 D103 0.00056 -0.00005 0.00000 -0.00007 -0.00007 0.00050 D104 3.12958 -0.00012 0.00000 -0.00016 -0.00015 3.12942 D105 -0.02935 0.00013 0.00000 0.00016 0.00016 -0.02919 D106 3.10306 0.00020 0.00000 0.00025 0.00025 3.10331 D107 -3.13444 -0.00009 0.00000 -0.00011 -0.00011 -3.13454 D108 -0.00202 -0.00001 0.00000 -0.00002 -0.00002 -0.00204 D109 3.14107 0.00002 0.00000 0.00002 0.00002 3.14110 D110 0.00144 0.00006 0.00000 0.00007 0.00007 0.00150 D111 0.01218 0.00008 0.00000 0.00010 0.00010 0.01228 D112 -3.12746 0.00012 0.00000 0.00015 0.00015 -3.12731 D113 3.14158 0.00004 0.00000 0.00005 0.00005 -3.14156 D114 -0.00269 0.00004 0.00000 0.00005 0.00005 -0.00264 D115 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D116 3.13695 0.00000 0.00000 0.00000 0.00000 3.13695 D117 0.00048 -0.00005 0.00000 -0.00006 -0.00006 0.00043 D118 -3.14145 0.00001 0.00000 0.00001 0.00001 -3.14144 D119 -3.13839 -0.00005 0.00000 -0.00006 -0.00006 -3.13845 D120 0.00286 0.00001 0.00000 0.00001 0.00001 0.00287 D121 3.13424 0.00006 0.00000 0.00007 0.00007 3.13431 D122 0.00153 0.00005 0.00000 0.00007 0.00007 0.00160 D123 -0.00702 0.00000 0.00000 0.00001 0.00001 -0.00701 D124 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13973 Item Value Threshold Converged? Maximum Force 0.039663 0.000002 NO RMS Force 0.004611 0.000001 NO Maximum Displacement 0.108186 0.000006 NO RMS Displacement 0.021364 0.000004 NO Predicted change in Energy=-1.265840D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.021000 7.917549 6.684754 2 9 0 -2.075877 10.822509 2.781320 3 9 0 2.394668 9.528520 -0.044333 4 8 0 1.076346 8.415601 4.413984 5 7 0 1.111080 11.150774 5.097512 6 7 0 2.120571 10.862359 5.974661 7 7 0 2.771923 12.467769 4.497058 8 7 0 -0.519723 7.351881 6.489323 9 7 0 3.792766 4.298286 12.055400 10 6 0 3.080356 11.683164 5.565927 11 6 0 1.531198 12.100493 4.226193 12 6 0 -0.129797 10.398908 5.118875 13 6 0 -0.078519 9.177122 4.159098 14 6 0 -1.376931 8.297024 4.355444 15 6 0 -1.352640 7.071607 3.424844 16 6 0 -1.502565 7.841512 5.794456 17 6 0 -2.219225 7.235864 8.060811 18 6 0 -0.892447 7.009233 7.777858 19 6 0 2.999815 4.765010 11.326683 20 6 0 0.112557 6.439424 8.701147 21 6 0 -0.120180 6.372080 10.091748 22 6 0 0.819875 5.823886 10.945642 23 6 0 2.025172 5.333674 10.439059 24 6 0 2.284618 5.399582 9.062014 25 6 0 1.339902 5.945702 8.200785 26 6 0 0.032848 9.672330 2.709269 27 6 0 1.169378 9.362438 1.951156 28 6 0 1.291727 9.843549 0.655961 29 6 0 0.327823 10.633512 0.060490 30 6 0 -0.808593 10.953009 0.794114 31 6 0 -0.939944 10.473697 2.091722 32 1 0 4.037686 11.720688 6.064704 33 1 0 0.902105 12.478704 3.431395 34 1 0 0.968772 8.036701 5.309710 35 1 0 -2.248563 8.917342 4.114337 36 1 0 -2.761004 7.021019 8.974120 37 1 0 -1.041451 6.773283 10.507973 38 1 0 0.631567 5.780552 12.009065 39 1 0 3.224757 5.020215 8.672307 40 1 0 1.537951 5.992476 7.132552 41 1 0 1.954763 8.755624 2.387912 42 1 0 0.468724 10.988670 -0.949626 43 1 0 -1.600769 11.569691 0.380683 44 1 0 -0.959997 11.059344 4.852761 45 1 0 -0.269745 10.052189 6.149003 46 1 0 -0.449812 6.482982 3.617030 47 1 0 -2.231441 6.446265 3.596099 48 1 0 -1.348087 7.389197 2.376958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.956697 0.000000 3 F 8.786655 5.444676 0.000000 4 O 4.710913 4.288975 4.780497 0.000000 5 N 5.481529 3.953378 5.542371 2.819501 0.000000 6 N 5.967570 5.273442 6.171105 3.084273 1.368081 7 N 7.684301 5.399241 5.422706 4.393398 2.203049 8 N 2.571879 5.311888 7.477974 2.825946 4.362137 9 N 9.400548 12.767733 13.255699 9.095189 10.127202 10 C 7.256595 5.922964 6.048774 4.002498 2.093060 11 C 6.653123 4.090463 5.059448 3.717604 1.355605 12 C 4.119245 3.070966 5.812849 2.425934 1.451045 13 C 4.077213 2.931725 4.889679 1.406625 2.488185 14 C 2.876221 3.056872 5.924490 2.456839 3.858076 15 C 3.758465 3.873817 5.666914 2.946980 5.050478 16 C 1.761834 4.277151 7.219825 2.980950 4.274117 17 C 1.732360 6.384167 9.604043 5.054890 5.932839 18 C 2.559424 6.395855 8.850909 4.143629 5.324540 19 C 8.230202 11.639552 12.343307 8.050587 9.118545 20 C 4.008725 7.684076 9.551647 4.818084 6.014986 21 C 4.734009 8.779147 10.909982 6.151801 7.020990 22 C 6.106628 10.001387 11.704009 7.031736 7.915879 23 C 6.799638 10.275548 11.297555 6.833745 7.950241 24 C 6.335701 9.373856 9.999290 5.671021 7.083126 25 C 5.020358 8.051173 9.051579 4.528767 6.064275 26 C 5.311283 2.403086 3.630592 2.360998 3.008668 27 C 6.484900 3.654129 2.347529 2.640205 3.619544 28 C 7.658684 4.100765 1.343924 4.025937 4.633449 29 C 7.903920 3.635438 2.346027 4.942907 5.123734 30 C 6.986301 2.360514 3.604587 4.805714 4.716300 31 C 5.653373 1.373885 4.071330 3.700552 3.701338 32 H 8.041976 6.997356 6.695181 4.734767 3.134532 33 H 6.839535 3.469000 4.797084 4.183855 2.140798 34 H 4.221756 4.839769 5.737985 0.978500 3.124536 35 H 2.864139 2.331612 6.263199 3.375878 4.152355 36 H 2.472359 7.298732 10.686487 6.120862 6.861195 37 H 4.454768 8.784499 11.434570 6.657250 7.284840 38 H 6.801197 10.858308 12.745202 8.051494 8.765772 39 H 7.166198 9.821764 9.848536 5.854710 7.404764 40 H 4.968951 7.437889 8.046443 3.670862 5.561622 41 H 6.627476 4.546739 2.589730 2.234323 3.713553 42 H 8.938328 4.519133 2.580863 5.979816 6.083319 43 H 7.422703 2.558724 4.506721 5.777781 5.456931 44 H 4.180288 2.364772 6.130149 3.365797 2.087492 45 H 3.523226 3.898306 6.762450 2.738735 2.054069 46 H 4.252049 4.708927 5.547247 2.588303 5.139697 47 H 3.511107 4.454164 6.644842 3.935566 5.963144 48 H 4.651333 3.532820 4.944448 3.328792 5.253415 6 7 8 9 10 6 N 0.000000 7 N 2.277040 0.000000 8 N 4.422611 6.401279 0.000000 9 N 9.102674 11.176364 7.674843 0.000000 10 C 1.327392 1.361329 5.707297 9.856836 0.000000 11 C 2.222044 1.321991 5.646003 11.282092 2.090201 12 C 2.451798 3.617571 3.363710 10.035909 3.486294 13 C 3.312444 4.366645 2.992677 10.056912 4.270585 14 C 4.629831 5.884570 2.486270 10.099752 5.727008 15 C 5.738864 6.876062 3.187999 10.423676 6.745527 16 C 4.720710 6.430921 1.299444 8.932770 5.984453 17 C 6.028044 8.061310 2.317615 7.792954 7.354487 18 C 5.213097 7.347576 1.384432 6.899117 6.520845 19 C 8.160568 10.297000 6.517599 1.173725 9.002980 20 C 5.570297 7.815852 2.474777 5.420279 6.792220 21 C 6.491069 8.764830 3.754612 4.844346 7.676855 22 C 7.196434 9.462341 4.897761 3.520951 8.269355 23 C 7.106779 9.314522 5.113714 2.609401 8.073218 24 C 6.276990 8.428260 4.277212 3.528133 7.234586 25 C 5.453310 7.635813 2.892170 4.856807 6.549056 26 C 4.054324 4.302697 4.469746 11.417859 4.635865 27 C 4.398082 4.323523 5.243126 11.602739 4.701507 28 C 5.478461 4.881756 6.596809 12.921005 5.539959 29 C 6.184152 5.387139 7.267554 14.000671 6.244041 30 C 5.951999 5.369021 6.744403 13.866304 6.198971 31 C 4.959337 4.851796 5.409364 12.641563 5.449378 32 H 2.102419 2.148907 6.327461 9.541513 1.080125 33 H 3.250451 2.152203 6.136517 12.233095 3.151807 34 H 3.123002 4.852434 2.018932 8.213101 4.221507 35 H 5.131592 6.160949 3.328681 10.995172 6.176913 36 H 6.898002 8.962391 3.362592 7.736889 8.214186 37 H 6.875307 9.115925 4.093473 5.647105 8.094445 38 H 8.028445 10.282521 5.853383 3.491767 9.074768 39 H 6.528948 8.550077 4.921708 3.505587 7.352913 40 H 5.039437 7.099150 2.548676 5.673527 6.100595 41 H 4.163002 4.346984 4.991507 10.803075 4.465112 42 H 7.119712 6.095804 8.339138 14.998039 7.053748 43 H 6.755833 6.072193 7.501605 14.773712 6.986599 44 H 3.284413 4.004674 4.076452 10.962603 4.149965 45 H 2.529898 4.220864 2.733125 9.192221 3.771370 46 H 5.598593 6.853591 3.001656 9.694248 6.580439 47 H 6.640742 7.880603 3.481503 10.604935 7.714954 48 H 6.085878 6.874678 4.195131 11.386586 6.943974 11 12 13 14 15 11 C 0.000000 12 C 2.539916 0.000000 13 C 3.337931 1.554530 0.000000 14 C 4.789603 2.560486 1.580823 0.000000 15 C 5.852211 3.928870 2.568211 1.538913 0.000000 16 C 5.459129 2.980131 2.546794 1.514606 2.496056 17 C 7.241173 4.798494 4.855355 3.945283 4.719125 18 C 6.664031 4.375125 4.296236 3.688637 4.377716 19 C 10.314218 8.948304 8.961983 8.957075 9.311461 20 C 7.354282 5.344991 5.306761 4.955238 5.512335 21 C 8.363403 6.398821 6.562495 6.179807 6.815857 22 C 9.222406 7.468863 7.622892 7.373809 7.927107 23 C 9.199650 7.655380 7.657384 7.574042 7.976794 24 C 8.297893 6.809626 6.625166 6.629775 6.913972 25 C 7.329082 5.611527 5.365560 5.262751 5.597058 26 C 3.231421 2.522017 1.536111 2.566873 3.032389 27 C 3.578219 3.577230 2.542951 3.660520 3.712175 28 C 4.230567 4.716647 3.820166 4.816602 4.726844 29 C 4.577469 5.084459 4.368612 5.178030 5.179768 30 C 4.309351 4.412635 3.874261 4.478876 4.720381 31 C 3.648146 3.134579 2.587895 3.170694 3.677192 32 H 3.131591 4.473210 5.200404 6.630319 7.591998 33 H 1.081898 2.870185 3.520173 4.851219 5.858380 34 H 4.243199 2.612143 1.929063 2.545725 3.142146 35 H 4.942829 2.773681 2.185997 1.096662 2.164443 36 H 8.171099 5.761623 5.918526 4.987585 5.725427 37 H 8.628931 6.558860 6.856668 6.347278 7.096235 38 H 10.065986 8.329682 8.582709 8.303288 8.904648 39 H 8.530323 7.267066 6.968541 7.109734 7.259245 40 H 6.764233 5.123761 4.647190 4.638945 4.823602 41 H 3.840160 3.808402 2.729284 3.896368 3.853576 42 H 5.399453 6.126398 5.447957 6.228577 6.147904 43 H 4.987876 5.097544 4.724199 5.153560 5.437025 44 H 2.771756 1.093721 2.191102 2.837528 4.253840 45 H 3.337086 1.095885 2.182208 2.742867 4.180619 46 H 5.987646 4.206237 2.773101 2.166923 1.094766 47 H 6.820906 4.728546 3.522730 2.175340 1.092096 48 H 5.822908 4.249788 2.825686 2.177014 1.094965 16 17 18 19 20 16 C 0.000000 17 C 2.452912 0.000000 18 C 2.235802 1.375414 0.000000 19 C 7.768000 6.633960 5.725417 0.000000 20 C 3.608784 2.545889 1.478911 4.246570 0.000000 21 C 4.747308 3.045787 2.521200 3.720498 1.411550 22 C 5.999937 4.421771 3.791035 2.453274 2.432476 23 C 6.348741 5.223916 4.289755 1.435682 2.810893 24 C 5.566212 4.965777 3.785998 2.458233 2.435025 25 C 4.179011 3.788337 2.508655 3.731029 1.414390 26 C 3.902277 6.296602 5.799900 10.351063 6.808865 27 C 4.921733 7.302934 6.613559 10.601290 7.431236 28 C 6.182261 8.599920 7.970281 11.940412 8.814961 29 C 6.635055 9.057406 8.612910 12.980985 9.607168 30 C 5.930129 8.283231 8.020790 12.795714 9.151073 31 C 4.577683 6.910148 6.658596 11.549688 7.814577 32 H 6.768709 7.952800 7.031281 8.783339 7.088669 33 H 5.733241 7.659084 7.212993 11.235525 8.053979 34 H 2.525981 4.286400 3.257542 7.143743 3.845289 35 H 2.129959 4.289859 4.347564 9.838967 5.723093 36 H 3.516694 1.083428 2.218713 6.619000 2.944506 37 H 4.854995 2.754947 2.744340 4.586424 2.169751 38 H 6.886467 5.082682 4.662123 2.665628 3.412595 39 H 6.212029 5.909312 4.659142 2.676087 3.420640 40 H 3.801864 4.064979 2.712389 4.608086 2.166103 41 H 4.938953 7.205111 6.340977 9.844732 6.972477 42 H 7.698910 10.124060 9.688017 13.994574 10.675201 43 H 6.574033 8.840188 8.718813 13.685173 9.923974 44 H 3.396412 5.147449 4.996414 9.859534 6.107709 45 H 2.555903 3.922648 3.507208 8.090282 4.439783 46 H 2.774000 4.841987 4.217268 8.619170 5.115310 47 H 2.703839 4.534012 4.426843 9.484439 5.617462 48 H 3.450760 5.752267 5.433387 10.290198 6.559795 21 22 23 24 25 21 C 0.000000 22 C 1.383240 0.000000 23 C 2.408620 1.396308 0.000000 24 C 2.790906 2.423543 1.402821 0.000000 25 C 2.426804 2.796337 2.419513 1.390126 0.000000 26 C 8.088020 9.125117 9.085315 7.980239 6.764089 27 C 8.767808 9.671829 9.434396 8.216587 7.124678 28 C 10.152766 11.057028 10.797496 9.560147 8.492345 29 C 10.908100 11.910548 11.776416 10.594835 9.447978 30 C 10.387724 11.489704 11.516601 10.429126 9.194995 31 C 9.027496 10.154289 10.241571 9.204858 7.938582 32 H 7.881151 8.303622 7.998697 7.212039 6.722452 33 H 9.093747 10.037792 10.070754 9.150366 8.100547 34 H 5.179254 6.056604 5.893434 4.771335 3.587246 35 H 6.836506 8.102561 8.432651 7.576535 6.197321 36 H 2.940096 4.259427 5.282108 5.300480 4.309499 37 H 1.087635 2.134817 3.388423 3.878220 3.417433 38 H 2.142693 1.080836 2.146335 3.400415 3.877113 39 H 3.876977 3.405495 2.158396 1.086118 2.152101 40 H 3.413260 3.883775 3.406522 2.152176 1.087444 41 H 8.326809 9.116895 8.748466 7.477664 6.485615 42 H 11.982139 12.972882 12.810295 11.608976 10.484298 43 H 11.113600 12.267524 12.377653 11.337195 10.071286 44 H 7.079740 8.228071 8.538223 7.763907 6.530554 45 H 5.395444 6.486413 6.777582 6.054516 4.864567 46 H 6.484052 7.466931 7.347553 6.188596 4.950006 47 H 6.830548 7.982083 8.135276 7.167047 5.848777 48 H 7.877834 8.976224 8.977835 7.864165 6.574643 26 27 28 29 30 26 C 0.000000 27 C 1.400882 0.000000 28 C 2.414575 1.387071 0.000000 29 C 2.833181 2.428675 1.381209 0.000000 30 C 2.452749 2.789450 2.379356 1.389865 0.000000 31 C 1.403523 2.388283 2.727426 2.399725 1.389525 32 H 5.611902 5.541644 6.349681 7.141123 7.201033 33 H 3.025361 3.460297 3.846931 3.885555 3.494207 34 H 3.211468 3.616311 5.002637 5.891396 5.661667 35 H 2.783712 4.069372 5.035065 5.100655 4.152268 36 H 7.354142 8.381657 9.673835 10.101671 9.283584 37 H 8.389182 9.209268 10.579811 11.221684 10.577494 38 H 10.099039 10.690214 12.076288 12.900075 12.433965 39 H 8.209036 8.261559 9.553165 10.680109 10.655133 40 H 5.947444 6.191878 7.539073 8.545039 8.383850 41 H 2.153457 1.084347 2.150083 3.404452 3.873607 42 H 3.912832 3.398541 2.136947 1.079964 2.161814 43 H 3.419210 3.874541 3.379627 2.167584 1.085709 44 H 2.739362 3.979075 4.915440 4.980530 4.062861 45 H 3.473848 4.490964 5.714476 6.145325 5.456800 46 H 3.350960 3.699755 4.805654 5.520924 5.298935 47 H 4.039922 4.772367 5.709525 6.048422 5.494211 48 H 2.688886 3.226860 3.994283 4.324382 3.936648 31 32 33 34 35 31 C 0.000000 32 H 6.489713 0.000000 33 H 3.034456 4.164225 0.000000 34 H 4.465152 4.853866 4.823266 0.000000 35 H 2.868047 7.153993 4.803792 3.543400 0.000000 36 H 7.912309 8.762065 8.598052 5.326419 5.241768 37 H 9.194381 8.367622 9.295547 5.714820 6.850744 38 H 11.083724 9.067650 10.886452 7.077095 8.970024 39 H 9.507328 7.235799 9.406961 5.049328 8.119108 40 H 7.185490 6.340457 7.494933 2.797423 5.657044 41 H 3.379176 5.162265 4.007277 3.166374 4.546937 42 H 3.391068 7.904060 4.647726 6.938548 6.108826 43 H 2.136715 8.007689 4.049386 6.586339 4.625448 44 H 2.822538 5.184884 2.739031 3.614598 2.606500 45 H 4.133807 4.620061 3.827088 2.510086 3.056708 46 H 4.300302 7.318628 6.149051 2.700294 3.067397 47 H 4.489022 8.556607 6.799747 3.963245 2.524893 48 H 3.124432 7.833763 5.663769 3.793169 2.482854 36 37 38 39 40 36 H 0.000000 37 H 2.317529 0.000000 38 H 4.717964 2.457190 0.000000 39 H 6.318516 4.964217 4.293798 0.000000 40 H 4.788558 4.319311 4.964557 2.482227 0.000000 41 H 8.284047 8.879322 10.157188 7.420227 5.506389 42 H 11.164861 12.301491 13.967056 11.653315 9.561736 43 H 9.792024 11.219642 13.180164 11.616039 9.302937 44 H 6.044609 7.096363 9.033903 8.280831 6.091826 45 H 4.834837 5.508845 7.307501 6.625660 4.551528 46 H 5.859138 6.922384 8.490526 6.418564 4.068254 47 H 5.434509 7.021183 8.911677 7.587595 5.188520 48 H 6.756806 8.160072 9.964148 8.133535 5.735479 41 42 43 44 45 41 H 0.000000 42 H 4.281818 0.000000 43 H 4.958805 2.527866 0.000000 44 H 4.458523 5.976113 4.546485 0.000000 45 H 4.557995 7.198115 6.111297 1.780745 0.000000 46 H 3.529534 6.480685 6.137854 4.767641 4.379789 47 H 4.931243 6.970506 6.081624 4.947349 4.834073 48 H 3.574362 5.227157 4.639557 4.444118 4.741589 46 47 48 46 H 0.000000 47 H 1.782130 0.000000 48 H 1.779298 1.776440 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2314487 0.0722032 0.0646034 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3110.2567913975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3110.1983771300 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.82D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.002026 -0.001888 0.001114 Rot= 1.000000 0.000013 -0.000026 0.000033 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48054230 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001359650 -0.000186243 -0.000647629 2 9 0.006212600 -0.002866124 -0.001396989 3 9 0.003154187 -0.000893669 -0.002046751 4 8 -0.000967236 -0.003096615 0.005268909 5 7 0.002735188 0.000876153 0.002082688 6 7 -0.002500748 0.002263832 -0.003980336 7 7 -0.001469393 0.000383735 -0.001403485 8 7 0.003566675 -0.001390592 0.002261927 9 7 -0.015900467 0.009370804 -0.014711575 10 6 -0.000712927 -0.002759177 0.002822105 11 6 -0.002166360 -0.000702412 -0.000057710 12 6 0.000821566 0.001835226 0.003437879 13 6 -0.004259694 0.000409765 -0.003793286 14 6 -0.000226574 0.001988411 0.000699605 15 6 0.001643259 -0.000122392 -0.000731074 16 6 -0.003891541 0.003129778 -0.004183310 17 6 0.000859283 0.000090913 -0.001108367 18 6 0.001701106 -0.002433804 0.005112483 19 6 0.014669414 -0.008638848 0.013729999 20 6 0.003272043 -0.001279521 -0.000230610 21 6 -0.004247797 0.002963479 -0.007329793 22 6 -0.003127799 0.001080425 0.002709148 23 6 0.008213525 -0.003884395 0.000113407 24 6 0.000084910 0.000355834 -0.003612206 25 6 -0.005321059 0.002441924 0.001098319 26 6 -0.001722874 0.000062028 -0.000182014 27 6 -0.001185775 -0.001136469 0.004185721 28 6 0.003560868 -0.003109484 0.002688748 29 6 -0.002629666 0.002590980 -0.002515516 30 6 -0.005453921 0.001611554 0.003468095 31 6 -0.001271221 -0.000714909 0.003240983 32 1 0.000725964 -0.000137426 0.000493611 33 1 0.000654148 -0.000061501 0.000461333 34 1 0.001296239 0.000523868 -0.002840956 35 1 0.002177173 -0.000549094 0.000003462 36 1 0.001362179 0.000578250 -0.002271045 37 1 0.001500020 -0.000658601 -0.000714486 38 1 -0.000641197 -0.000023649 0.002620827 39 1 -0.000901374 0.000363208 0.000466943 40 1 -0.000752339 -0.000001459 0.002608061 41 1 -0.001428176 0.001295445 -0.001146966 42 1 0.000341831 0.000828257 -0.002506772 43 1 0.000785130 -0.000637711 0.000462138 44 1 0.001081481 -0.000849584 -0.000051864 45 1 0.000975448 0.001790021 -0.003081598 46 1 -0.001753526 0.000814045 -0.000690051 47 1 -0.000356516 -0.000860317 -0.000222116 48 1 0.000134294 -0.000653940 0.001420117 ------------------------------------------------------------------- Cartesian Forces: Max 0.015900467 RMS 0.003547371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023602195 RMS 0.002297332 Search for a local minimum. Step number 93 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 55 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01872225 RMS(Int)= 0.00007047 Iteration 2 RMS(Cart)= 0.00011688 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32938 -0.00267 0.00000 -0.00566 -0.00566 3.32372 R2 3.27369 -0.00043 0.00000 -0.00092 -0.00092 3.27277 R3 2.59627 -0.00657 0.00000 -0.01391 -0.01391 2.58236 R4 2.53965 0.00386 0.00000 0.00819 0.00819 2.54784 R5 2.65814 0.00210 0.00000 0.00445 0.00445 2.66259 R6 1.84910 -0.00295 0.00000 -0.00624 -0.00624 1.84286 R7 2.58530 -0.00427 0.00000 -0.00904 -0.00904 2.57626 R8 2.56172 -0.00185 0.00000 -0.00391 -0.00391 2.55781 R9 2.74208 -0.00241 0.00000 -0.00511 -0.00511 2.73697 R10 2.50841 -0.00263 0.00000 -0.00557 -0.00557 2.50284 R11 2.57254 0.00208 0.00000 0.00440 0.00440 2.57694 R12 2.49820 -0.00032 0.00000 -0.00069 -0.00069 2.49751 R13 2.45559 0.00403 0.00000 0.00853 0.00853 2.46413 R14 2.61620 -0.00057 0.00000 -0.00120 -0.00120 2.61499 R15 2.21802 -0.02360 0.00000 -0.05000 -0.05000 2.16802 R16 2.04114 0.00087 0.00000 0.00184 0.00184 2.04298 R17 2.04449 -0.00074 0.00000 -0.00157 -0.00157 2.04292 R18 2.93764 0.00251 0.00000 0.00532 0.00532 2.94296 R19 2.06683 -0.00132 0.00000 -0.00280 -0.00280 2.06403 R20 2.07092 -0.00359 0.00000 -0.00760 -0.00760 2.06332 R21 2.98732 -0.00465 0.00000 -0.00984 -0.00984 2.97748 R22 2.90283 -0.00494 0.00000 -0.01047 -0.01047 2.89236 R23 2.90812 0.00078 0.00000 0.00166 0.00166 2.90978 R24 2.86219 -0.00460 0.00000 -0.00974 -0.00974 2.85245 R25 2.07239 -0.00204 0.00000 -0.00432 -0.00432 2.06807 R26 2.06881 -0.00201 0.00000 -0.00425 -0.00425 2.06456 R27 2.06376 0.00074 0.00000 0.00158 0.00158 2.06534 R28 2.06918 -0.00155 0.00000 -0.00328 -0.00328 2.06590 R29 2.59916 -0.00178 0.00000 -0.00377 -0.00377 2.59539 R30 2.04738 -0.00271 0.00000 -0.00574 -0.00574 2.04164 R31 2.79474 -0.00498 0.00000 -0.01055 -0.01055 2.78419 R32 2.71305 -0.00173 0.00000 -0.00367 -0.00367 2.70938 R33 2.66744 -0.00496 0.00000 -0.01050 -0.01050 2.65694 R34 2.67281 -0.00689 0.00000 -0.01459 -0.01459 2.65822 R35 2.61394 0.00408 0.00000 0.00864 0.00863 2.62258 R36 2.05533 -0.00179 0.00000 -0.00379 -0.00379 2.05155 R37 2.63864 0.00707 0.00000 0.01498 0.01498 2.65362 R38 2.04248 0.00269 0.00000 0.00570 0.00570 2.04819 R39 2.65095 0.00132 0.00000 0.00279 0.00279 2.65374 R40 2.62696 -0.00109 0.00000 -0.00232 -0.00231 2.62465 R41 2.05247 -0.00107 0.00000 -0.00228 -0.00228 2.05019 R42 2.05497 -0.00270 0.00000 -0.00572 -0.00572 2.04925 R43 2.64728 -0.00183 0.00000 -0.00387 -0.00387 2.64341 R44 2.65227 -0.00631 0.00000 -0.01336 -0.01336 2.63892 R45 2.62118 0.00244 0.00000 0.00518 0.00518 2.62636 R46 2.04912 -0.00222 0.00000 -0.00471 -0.00471 2.04441 R47 2.61011 0.00784 0.00000 0.01661 0.01661 2.62672 R48 2.62646 0.00412 0.00000 0.00873 0.00873 2.63520 R49 2.04084 0.00266 0.00000 0.00564 0.00564 2.04648 R50 2.62582 -0.00192 0.00000 -0.00406 -0.00406 2.62176 R51 2.05169 -0.00111 0.00000 -0.00235 -0.00235 2.04934 A1 1.55632 -0.00072 0.00000 -0.00154 -0.00154 1.55479 A2 1.86007 0.00213 0.00000 0.00452 0.00452 1.86459 A3 1.90828 0.00161 0.00000 0.00341 0.00342 1.91170 A4 2.10870 -0.00195 0.00000 -0.00413 -0.00413 2.10457 A5 2.26205 0.00034 0.00000 0.00072 0.00071 2.26276 A6 1.77803 0.00108 0.00000 0.00229 0.00229 1.78032 A7 1.78584 -0.00016 0.00000 -0.00035 -0.00035 1.78549 A8 1.96853 -0.00076 0.00000 -0.00160 -0.00160 1.96693 A9 2.02010 -0.00137 0.00000 -0.00290 -0.00290 2.01720 A10 2.11782 0.00049 0.00000 0.00104 0.00104 2.11886 A11 2.14523 0.00088 0.00000 0.00186 0.00186 2.14709 A12 1.93243 -0.00116 0.00000 -0.00245 -0.00245 1.92998 A13 2.13755 0.00089 0.00000 0.00190 0.00190 2.13944 A14 2.21321 0.00026 0.00000 0.00056 0.00055 2.21376 A15 1.94975 0.00208 0.00000 0.00441 0.00441 1.95416 A16 1.90991 -0.00053 0.00000 -0.00113 -0.00113 1.90878 A17 1.86187 -0.00126 0.00000 -0.00267 -0.00267 1.85920 A18 1.92774 -0.00089 0.00000 -0.00188 -0.00188 1.92585 A19 1.91337 0.00021 0.00000 0.00044 0.00044 1.91381 A20 1.89951 0.00036 0.00000 0.00076 0.00075 1.90026 A21 1.91846 0.00004 0.00000 0.00009 0.00009 1.91856 A22 1.92883 -0.00085 0.00000 -0.00180 -0.00180 1.92703 A23 1.86088 0.00207 0.00000 0.00437 0.00437 1.86525 A24 1.91112 0.00132 0.00000 0.00280 0.00280 1.91391 A25 1.90895 -0.00079 0.00000 -0.00168 -0.00168 1.90727 A26 1.93505 -0.00180 0.00000 -0.00381 -0.00381 1.93125 A27 1.93397 0.00128 0.00000 0.00272 0.00272 1.93670 A28 1.93218 -0.00200 0.00000 -0.00423 -0.00423 1.92795 A29 1.88662 -0.00015 0.00000 -0.00032 -0.00031 1.88630 A30 1.91385 0.00041 0.00000 0.00087 0.00088 1.91472 A31 1.90711 -0.00043 0.00000 -0.00090 -0.00090 1.90621 A32 1.88922 0.00087 0.00000 0.00185 0.00184 1.89106 A33 1.91240 0.00043 0.00000 0.00090 0.00090 1.91331 A34 1.92669 0.00076 0.00000 0.00160 0.00160 1.92829 A35 1.92604 0.00007 0.00000 0.00016 0.00016 1.92620 A36 1.90520 -0.00056 0.00000 -0.00118 -0.00118 1.90402 A37 1.89708 -0.00038 0.00000 -0.00080 -0.00080 1.89627 A38 1.89600 -0.00035 0.00000 -0.00074 -0.00074 1.89525 A39 1.98003 0.00039 0.00000 0.00083 0.00083 1.98086 A40 2.13959 0.00017 0.00000 0.00035 0.00035 2.13994 A41 2.16354 -0.00056 0.00000 -0.00118 -0.00118 2.16236 A42 1.92611 0.00208 0.00000 0.00440 0.00440 1.93051 A43 2.11320 -0.00104 0.00000 -0.00220 -0.00221 2.11099 A44 2.24353 -0.00103 0.00000 -0.00219 -0.00219 2.24134 A45 1.99368 -0.00099 0.00000 -0.00209 -0.00209 1.99160 A46 2.08687 -0.00075 0.00000 -0.00159 -0.00159 2.08528 A47 2.20257 0.00174 0.00000 0.00368 0.00368 2.20625 A48 2.11926 -0.00036 0.00000 -0.00076 -0.00076 2.11850 A49 2.09824 -0.00215 0.00000 -0.00456 -0.00456 2.09368 A50 2.06569 0.00251 0.00000 0.00531 0.00531 2.07100 A51 2.11181 -0.00043 0.00000 -0.00091 -0.00091 2.11090 A52 2.09332 0.00018 0.00000 0.00038 0.00039 2.09371 A53 2.07785 0.00025 0.00000 0.00053 0.00053 2.07838 A54 2.09649 -0.00165 0.00000 -0.00350 -0.00351 2.09298 A55 2.10001 0.00063 0.00000 0.00133 0.00133 2.10134 A56 2.08664 0.00102 0.00000 0.00217 0.00217 2.08882 A57 2.09527 0.00107 0.00000 0.00226 0.00227 2.09754 A58 2.09434 0.00120 0.00000 0.00255 0.00255 2.09689 A59 2.09357 -0.00227 0.00000 -0.00481 -0.00481 2.08876 A60 2.09546 -0.00026 0.00000 -0.00056 -0.00056 2.09490 A61 2.08966 0.00004 0.00000 0.00009 0.00009 2.08975 A62 2.09807 0.00022 0.00000 0.00047 0.00047 2.09853 A63 2.10329 0.00211 0.00000 0.00447 0.00448 2.10777 A64 2.08351 -0.00135 0.00000 -0.00286 -0.00287 2.08064 A65 2.09638 -0.00076 0.00000 -0.00161 -0.00161 2.09477 A66 2.09241 0.00506 0.00000 0.01073 0.01072 2.10313 A67 2.15209 -0.00768 0.00000 -0.01626 -0.01626 2.13582 A68 2.03813 0.00261 0.00000 0.00553 0.00554 2.04367 A69 2.09458 -0.00072 0.00000 -0.00153 -0.00152 2.09305 A70 2.08683 0.00068 0.00000 0.00144 0.00144 2.08827 A71 2.10171 0.00004 0.00000 0.00008 0.00008 2.10179 A72 2.06877 0.00104 0.00000 0.00221 0.00221 2.07098 A73 2.07390 0.00095 0.00000 0.00200 0.00200 2.07591 A74 2.14051 -0.00199 0.00000 -0.00421 -0.00421 2.13629 A75 2.06522 -0.00116 0.00000 -0.00246 -0.00246 2.06275 A76 2.09471 0.00056 0.00000 0.00119 0.00119 2.09591 A77 2.12325 0.00060 0.00000 0.00127 0.00127 2.12452 A78 2.08394 -0.00147 0.00000 -0.00312 -0.00312 2.08082 A79 2.12487 0.00079 0.00000 0.00166 0.00166 2.12654 A80 2.07437 0.00069 0.00000 0.00146 0.00146 2.07583 A81 2.09114 -0.00445 0.00000 -0.00943 -0.00943 2.08170 A82 2.04801 0.00172 0.00000 0.00365 0.00365 2.05166 A83 2.14400 0.00273 0.00000 0.00578 0.00579 2.14979 A84 3.13787 0.00017 0.00000 0.00035 0.00035 3.13822 A85 3.14466 0.00000 0.00000 0.00001 0.00001 3.14467 D1 -0.00100 -0.00003 0.00000 -0.00007 -0.00007 -0.00107 D2 3.13249 0.00002 0.00000 0.00004 0.00004 3.13253 D3 0.00841 0.00002 0.00000 0.00004 0.00004 0.00846 D4 -3.10695 -0.00001 0.00000 -0.00002 -0.00002 -3.10697 D5 1.15782 0.00036 0.00000 0.00076 0.00076 1.15858 D6 -0.95359 -0.00077 0.00000 -0.00163 -0.00163 -0.95522 D7 -3.05800 0.00063 0.00000 0.00132 0.00133 -3.05667 D8 0.01087 -0.00003 0.00000 -0.00006 -0.00006 0.01081 D9 3.06363 0.00000 0.00000 0.00000 0.00000 3.06363 D10 -0.01346 0.00005 0.00000 0.00010 0.00010 -0.01336 D11 3.12889 -0.00003 0.00000 -0.00005 -0.00005 3.12884 D12 -3.05600 0.00016 0.00000 0.00033 0.00033 -3.05567 D13 0.08634 0.00008 0.00000 0.00018 0.00018 0.08652 D14 -1.59121 -0.00023 0.00000 -0.00049 -0.00048 -1.59169 D15 2.55162 -0.00013 0.00000 -0.00028 -0.00028 2.55134 D16 0.49942 0.00042 0.00000 0.00089 0.00089 0.50031 D17 1.44152 -0.00016 0.00000 -0.00034 -0.00034 1.44118 D18 -0.69884 -0.00006 0.00000 -0.00014 -0.00013 -0.69897 D19 -2.75104 0.00049 0.00000 0.00104 0.00104 -2.75000 D20 -0.00531 0.00002 0.00000 0.00005 0.00005 -0.00525 D21 3.12815 0.00005 0.00000 0.00011 0.00011 3.12826 D22 -0.00238 0.00000 0.00000 0.00001 0.00001 -0.00237 D23 -3.13569 -0.00002 0.00000 -0.00005 -0.00005 -3.13574 D24 0.00941 -0.00004 0.00000 -0.00009 -0.00009 0.00932 D25 -3.13298 0.00003 0.00000 0.00007 0.00007 -3.13291 D26 -0.00678 0.00005 0.00000 0.00010 0.00010 -0.00668 D27 -3.14014 -0.00001 0.00000 -0.00002 -0.00002 -3.14015 D28 0.01372 -0.00005 0.00000 -0.00011 -0.00011 0.01361 D29 -3.13924 -0.00003 0.00000 -0.00007 -0.00007 -3.13931 D30 0.89707 0.00065 0.00000 0.00138 0.00138 0.89846 D31 3.01909 0.00048 0.00000 0.00101 0.00101 3.02011 D32 -1.14042 -0.00141 0.00000 -0.00298 -0.00298 -1.14340 D33 3.02722 0.00078 0.00000 0.00166 0.00166 3.02887 D34 -1.13395 0.00061 0.00000 0.00129 0.00129 -1.13266 D35 0.98973 -0.00128 0.00000 -0.00271 -0.00271 0.98702 D36 -1.16297 0.00080 0.00000 0.00169 0.00169 -1.16128 D37 0.95905 0.00062 0.00000 0.00132 0.00132 0.96037 D38 3.08272 -0.00126 0.00000 -0.00267 -0.00267 3.08005 D39 -1.01898 -0.00017 0.00000 -0.00037 -0.00037 -1.01935 D40 1.10845 -0.00014 0.00000 -0.00030 -0.00030 1.10815 D41 -3.10828 -0.00032 0.00000 -0.00068 -0.00069 -3.10897 D42 -3.13474 -0.00055 0.00000 -0.00116 -0.00116 -3.13590 D43 -1.00732 -0.00051 0.00000 -0.00109 -0.00109 -1.00841 D44 1.05914 -0.00070 0.00000 -0.00147 -0.00147 1.05766 D45 1.04054 0.00072 0.00000 0.00153 0.00154 1.04208 D46 -3.11522 0.00076 0.00000 0.00161 0.00161 -3.11361 D47 -1.04876 0.00058 0.00000 0.00122 0.00122 -1.04754 D48 -0.03414 -0.00056 0.00000 -0.00118 -0.00118 -0.03533 D49 -3.13841 -0.00061 0.00000 -0.00130 -0.00130 -3.13971 D50 2.03945 0.00024 0.00000 0.00051 0.00050 2.03996 D51 -1.06482 0.00018 0.00000 0.00039 0.00039 -1.06443 D52 -2.13455 0.00022 0.00000 0.00047 0.00047 -2.13408 D53 1.04436 0.00017 0.00000 0.00035 0.00036 1.04472 D54 1.00089 -0.00065 0.00000 -0.00137 -0.00137 0.99953 D55 3.09967 -0.00059 0.00000 -0.00125 -0.00124 3.09842 D56 -1.08743 -0.00049 0.00000 -0.00104 -0.00104 -1.08847 D57 -1.13723 0.00074 0.00000 0.00156 0.00156 -1.13568 D58 0.96154 0.00079 0.00000 0.00168 0.00168 0.96322 D59 3.05762 0.00089 0.00000 0.00189 0.00189 3.05951 D60 3.07788 -0.00031 0.00000 -0.00066 -0.00066 3.07721 D61 -1.10653 -0.00025 0.00000 -0.00054 -0.00054 -1.10707 D62 0.98955 -0.00016 0.00000 -0.00034 -0.00034 0.98921 D63 2.35420 -0.00039 0.00000 -0.00082 -0.00082 2.35338 D64 -0.79636 -0.00033 0.00000 -0.00069 -0.00069 -0.79705 D65 -1.78979 0.00018 0.00000 0.00038 0.00038 -1.78941 D66 1.34284 0.00024 0.00000 0.00051 0.00051 1.34334 D67 0.28933 0.00042 0.00000 0.00089 0.00089 0.29022 D68 -2.86123 0.00048 0.00000 0.00102 0.00102 -2.86021 D69 -0.01412 0.00000 0.00000 0.00001 0.00001 -0.01411 D70 3.13973 0.00000 0.00000 0.00001 0.00001 3.13973 D71 3.09875 0.00004 0.00000 0.00009 0.00009 3.09884 D72 -0.03059 0.00004 0.00000 0.00009 0.00009 -0.03050 D73 2.87428 0.00003 0.00000 0.00006 0.00006 2.87435 D74 -0.26736 0.00004 0.00000 0.00009 0.00009 -0.26726 D75 -0.28016 0.00003 0.00000 0.00007 0.00007 -0.28009 D76 2.86138 0.00005 0.00000 0.00010 0.00010 2.86148 D77 3.12906 -0.00001 0.00000 -0.00002 -0.00002 3.12904 D78 -0.03430 -0.00000 0.00000 -0.00001 -0.00001 -0.03431 D79 -0.01248 -0.00002 0.00000 -0.00005 -0.00005 -0.01253 D80 3.10734 -0.00002 0.00000 -0.00004 -0.00004 3.10731 D81 -3.13304 0.00003 0.00000 0.00007 0.00007 -3.13296 D82 0.00365 0.00001 0.00000 0.00001 0.00001 0.00366 D83 0.00851 0.00005 0.00000 0.00010 0.00010 0.00861 D84 -3.13799 0.00002 0.00000 0.00004 0.00004 -3.13795 D85 0.00720 -0.00002 0.00000 -0.00004 -0.00004 0.00716 D86 3.13838 -0.00001 0.00000 -0.00002 -0.00002 3.13836 D87 -3.11281 -0.00002 0.00000 -0.00004 -0.00004 -3.11286 D88 0.01836 -0.00001 0.00000 -0.00003 -0.00003 0.01834 D89 3.14159 -0.00001 0.00000 -0.00002 -0.00002 3.14157 D90 0.00226 0.00001 0.00000 0.00002 0.00002 0.00228 D91 0.01033 -0.00001 0.00000 -0.00003 -0.00003 0.01030 D92 -3.12900 0.00000 0.00000 0.00000 0.00000 -3.12899 D93 3.13770 0.00003 0.00000 0.00006 0.00006 3.13776 D94 -0.00131 0.00001 0.00000 0.00003 0.00003 -0.00128 D95 -0.00616 0.00001 0.00000 0.00003 0.00003 -0.00613 D96 3.13803 -0.00000 0.00000 -0.00001 -0.00001 3.13802 D97 0.00064 -0.00002 0.00000 -0.00004 -0.00004 0.00060 D98 -3.13601 0.00001 0.00000 0.00002 0.00002 -3.13598 D99 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D100 0.00299 0.00003 0.00000 0.00006 0.00006 0.00304 D101 -3.10616 0.00014 0.00000 0.00029 0.00029 -3.10587 D102 0.02277 0.00010 0.00000 0.00022 0.00022 0.02298 D103 0.00050 -0.00003 0.00000 -0.00007 -0.00007 0.00043 D104 3.12942 -0.00007 0.00000 -0.00014 -0.00014 3.12928 D105 -0.02919 0.00009 0.00000 0.00020 0.00020 -0.02900 D106 3.10331 0.00011 0.00000 0.00022 0.00022 3.10353 D107 -3.13454 -0.00002 0.00000 -0.00004 -0.00004 -3.13459 D108 -0.00204 -0.00001 0.00000 -0.00002 -0.00002 -0.00205 D109 3.14110 0.00002 0.00000 0.00004 0.00004 3.14113 D110 0.00150 0.00003 0.00000 0.00007 0.00007 0.00158 D111 0.01228 0.00005 0.00000 0.00010 0.00010 0.01238 D112 -3.12731 0.00006 0.00000 0.00013 0.00013 -3.12718 D113 -3.14156 0.00002 0.00000 0.00004 0.00004 -3.14152 D114 -0.00264 0.00003 0.00000 0.00005 0.00005 -0.00258 D115 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D116 3.13695 0.00001 0.00000 0.00002 0.00002 3.13697 D117 0.00043 -0.00003 0.00000 -0.00007 -0.00007 0.00036 D118 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D119 -3.13845 -0.00004 0.00000 -0.00008 -0.00008 -3.13853 D120 0.00287 -0.00001 0.00000 -0.00001 -0.00001 0.00286 D121 3.13431 0.00002 0.00000 0.00004 0.00004 3.13435 D122 0.00160 0.00004 0.00000 0.00008 0.00008 0.00167 D123 -0.00701 -0.00001 0.00000 -0.00003 -0.00003 -0.00704 D124 -3.13973 0.00000 0.00000 0.00001 0.00001 -3.13972 Item Value Threshold Converged? Maximum Force 0.023602 0.000002 NO RMS Force 0.002297 0.000001 NO Maximum Displacement 0.086211 0.000006 NO RMS Displacement 0.018722 0.000004 NO Predicted change in Energy=-6.623179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.015237 7.925363 6.668798 2 9 0 -2.052523 10.788260 2.826770 3 9 0 2.385978 9.532208 -0.062388 4 8 0 1.081506 8.401635 4.424498 5 7 0 1.115445 11.146240 5.103557 6 7 0 2.111813 10.856947 5.987945 7 7 0 2.780314 12.458087 4.517355 8 7 0 -0.512882 7.353913 6.484076 9 7 0 3.780261 4.320282 12.021058 10 6 0 3.077309 11.672338 5.591578 11 6 0 1.541859 12.092939 4.235233 12 6 0 -0.123023 10.395444 5.117308 13 6 0 -0.070823 9.168099 4.160111 14 6 0 -1.367728 8.293401 4.348521 15 6 0 -1.343432 7.065059 3.420327 16 6 0 -1.497457 7.844309 5.783767 17 6 0 -2.215624 7.246960 8.047120 18 6 0 -0.889938 7.016392 7.772019 19 6 0 3.002514 4.776621 11.311774 20 6 0 0.109118 6.450241 8.695092 21 6 0 -0.125954 6.387960 10.079895 22 6 0 0.815293 5.839286 10.939561 23 6 0 2.026165 5.344592 10.428733 24 6 0 2.277572 5.411342 9.048735 25 6 0 1.328182 5.957875 8.194914 26 6 0 0.044055 9.658874 2.714917 27 6 0 1.174348 9.353925 1.949294 28 6 0 1.285478 9.841387 0.652527 29 6 0 0.305732 10.636255 0.069109 30 6 0 -0.825870 10.946419 0.822679 31 6 0 -0.933576 10.456192 2.116081 32 1 0 4.030099 11.706863 6.101252 33 1 0 0.921018 12.470889 3.434971 34 1 0 0.971322 8.024765 5.317156 35 1 0 -2.234709 8.914076 4.102022 36 1 0 -2.758919 7.036694 8.956988 37 1 0 -1.045833 6.790844 10.492330 38 1 0 0.626141 5.798494 12.006001 39 1 0 3.214190 5.032453 8.653479 40 1 0 1.520265 6.004605 7.128667 41 1 0 1.962740 8.748644 2.376480 42 1 0 0.432952 10.999442 -0.943159 43 1 0 -1.626300 11.561448 0.426304 44 1 0 -0.949543 11.055155 4.844118 45 1 0 -0.267970 10.054275 6.144322 46 1 0 -0.445165 6.474853 3.616205 47 1 0 -2.224861 6.441123 3.588505 48 1 0 -1.333665 7.379540 2.373352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887144 0.000000 3 F 8.778607 5.442903 0.000000 4 O 4.695426 4.250982 4.807493 0.000000 5 N 5.466861 3.917643 5.559347 2.827566 0.000000 6 N 5.945115 5.228713 6.199728 3.087791 1.363298 7 N 7.665684 5.385416 5.448882 4.398792 2.199173 8 N 2.573414 5.247964 7.483619 2.807429 4.351899 9 N 9.371344 12.664559 13.233211 9.035953 10.077042 10 C 7.233211 5.894143 6.084852 4.005347 2.088983 11 C 6.637624 4.074989 5.073403 3.724711 1.353534 12 C 4.107715 3.020569 5.819752 2.430257 1.448340 13 C 4.062939 2.886148 4.898770 1.408982 2.492060 14 C 2.869394 3.001498 5.922928 2.452802 3.856802 15 C 3.753347 3.836319 5.667859 2.945355 5.053254 16 C 1.758836 4.209367 7.218559 2.968043 4.265289 17 C 1.731873 6.310267 9.600064 5.032667 5.913119 18 C 2.561293 6.327249 8.856573 4.124486 5.310169 19 C 8.227098 11.562374 12.343714 8.016580 9.092581 20 C 4.005427 7.611064 9.559083 4.794940 5.997018 21 C 4.727277 8.699548 10.911554 6.123427 6.996159 22 C 6.104432 9.926433 11.711003 7.005893 7.893845 23 C 6.798031 10.200934 11.301735 6.803582 7.927549 24 C 6.324415 9.293751 10.000292 5.635245 7.057196 25 C 5.006529 7.973629 9.059681 4.499872 6.043251 26 C 5.291266 2.384043 3.635117 2.362122 3.010936 27 C 6.470481 3.638678 2.355143 2.653697 3.628393 28 C 7.639556 4.094649 1.348257 4.042555 4.641467 29 C 7.869795 3.631689 2.358736 4.956286 5.124587 30 C 6.935215 2.355010 3.619296 4.804905 4.704736 31 C 5.609424 1.366525 4.076630 3.689248 3.687773 32 H 8.016147 6.968813 6.739638 4.736057 3.131278 33 H 6.827412 3.470316 4.797236 4.190912 2.139317 34 H 4.210637 4.794013 5.763083 0.975197 3.132092 35 H 2.859216 2.274209 6.251011 3.371034 4.148393 36 H 2.468045 7.221691 10.679265 6.095523 6.837251 37 H 4.448043 8.703653 11.432169 6.628635 7.258063 38 H 6.802128 10.785698 12.754750 8.028878 8.745373 39 H 7.149381 9.737459 9.843783 5.812401 7.374623 40 H 4.946875 7.358973 8.056346 3.640164 5.540881 41 H 6.624352 4.526050 2.596379 2.256405 3.728715 42 H 8.904037 4.520459 2.596699 5.998414 6.086881 43 H 7.356561 2.557679 4.522721 5.770805 5.437487 44 H 4.170390 2.314625 6.125264 3.367849 2.083214 45 H 3.514943 3.837905 6.770469 2.740457 2.046807 46 H 4.245889 4.670363 5.558312 2.587770 5.144860 47 H 3.509397 4.416734 6.644070 3.933772 5.965833 48 H 4.645047 3.513078 4.939894 3.329404 5.257394 6 7 8 9 10 6 N 0.000000 7 N 2.274462 0.000000 8 N 4.405271 6.384804 0.000000 9 N 9.050423 11.114375 7.634930 0.000000 10 C 1.324444 1.363657 5.686371 9.792093 0.000000 11 C 2.219127 1.321627 5.633616 11.226920 2.091455 12 C 2.442435 3.611621 3.357224 9.990245 3.478149 13 C 3.310149 4.368138 2.981191 10.006332 4.269783 14 C 4.622411 5.880423 2.484753 10.057599 5.720206 15 C 5.736706 6.877027 3.187445 10.380684 6.744205 16 C 4.705795 6.417949 1.303960 8.898139 5.968185 17 C 5.999910 8.035825 2.313844 7.765839 7.323169 18 C 5.190693 7.326366 1.383795 6.865428 6.493936 19 C 8.130613 10.257603 6.504391 1.147266 8.959752 20 C 5.546033 7.789928 2.468217 5.392223 6.761084 21 C 6.459373 8.731248 3.743353 4.827206 7.637443 22 C 7.167732 9.429452 4.889732 3.502577 8.230561 23 C 7.079124 9.279814 5.103376 2.581000 8.033887 24 C 6.249042 8.393019 4.258837 3.504739 7.196637 25 C 5.430074 7.608278 2.874962 4.830505 6.518581 26 C 4.052618 4.309465 4.453042 11.360636 4.640026 27 C 4.410059 4.337037 5.235555 11.557196 4.718319 28 C 5.493712 4.900872 6.590037 12.882160 5.563925 29 C 6.192194 5.406434 7.252290 13.957542 6.265203 30 C 5.942891 5.379622 6.712338 13.803109 6.205172 31 C 4.942301 4.854553 5.374058 12.568939 5.444749 32 H 2.101194 2.152912 6.303444 9.469324 1.081096 33 H 3.246610 2.151441 6.126708 12.179021 3.152495 34 H 3.126009 4.854532 2.003648 8.158164 4.220815 35 H 5.120909 6.154914 3.327609 10.954175 6.168008 36 H 6.865390 8.932242 3.355683 7.715458 8.177820 37 H 6.840571 9.080604 4.082546 5.633105 8.052742 38 H 8.000760 10.250389 5.848791 3.483362 9.036321 39 H 6.499618 8.510923 4.897606 3.488297 7.313142 40 H 5.019602 7.074893 2.523850 5.646239 6.075379 41 H 4.184476 4.360245 4.994629 10.767157 4.486324 42 H 7.132958 6.120046 8.327564 14.962841 7.081539 43 H 6.738076 6.079384 7.459200 14.700467 6.986865 44 H 3.274069 3.998352 4.071772 10.919617 4.141877 45 H 2.516367 4.209200 2.732649 9.154391 3.756933 46 H 5.600539 6.856740 3.000337 9.650801 6.582080 47 H 6.638039 7.881523 3.485455 10.567281 7.713036 48 H 6.085143 6.878460 4.191944 11.339732 6.945631 11 12 13 14 15 11 C 0.000000 12 C 2.536017 0.000000 13 C 3.340820 1.557346 0.000000 14 C 4.786964 2.561036 1.575613 0.000000 15 C 5.853934 3.931997 2.567019 1.539791 0.000000 16 C 5.448510 2.973470 2.534553 1.509451 2.493351 17 C 7.220297 4.782858 4.837332 3.936191 4.711796 18 C 6.647844 4.365048 4.283301 3.685020 4.375528 19 C 10.282969 8.928133 8.937380 8.941681 9.295113 20 C 7.333698 5.330952 5.290102 4.946816 5.505547 21 C 8.335974 6.378652 6.540340 6.166146 6.803717 22 C 9.196961 7.452358 7.604415 7.364106 7.918427 23 C 9.172469 7.638151 7.636242 7.561942 7.964417 24 C 8.267697 6.786770 6.597486 6.609576 6.893868 25 C 7.305050 5.591929 5.342508 5.245699 5.582119 26 C 3.237198 2.518319 1.530569 2.554664 3.024995 27 C 3.586471 3.578302 2.544149 3.652828 3.707028 28 C 4.239221 4.714353 3.820473 4.805844 4.720157 29 C 4.583288 5.072094 4.362749 5.157791 5.167576 30 C 4.308847 4.386502 3.856290 4.445636 4.699000 31 C 3.646577 3.109349 2.565460 3.138462 3.656340 32 H 3.134075 4.465019 5.199127 6.622713 7.590029 33 H 1.081068 2.868406 3.523918 4.850190 5.860968 34 H 4.248072 2.618711 1.931847 2.545893 3.142782 35 H 4.938156 2.772088 2.179519 1.094374 2.162855 36 H 8.145998 5.742151 5.897353 4.975208 5.714807 37 H 8.599979 6.537246 6.833665 6.333063 7.083571 38 H 10.042083 8.315485 8.567262 8.296811 8.899280 39 H 8.495178 7.239003 6.934352 7.082402 7.231133 40 H 6.740938 5.101513 4.620777 4.616092 4.803864 41 H 3.849209 3.817655 2.737272 3.897205 3.854198 42 H 5.407509 6.115814 5.445271 6.210233 6.137990 43 H 4.982735 5.062107 4.699888 5.111827 5.409409 44 H 2.766734 1.092239 2.191117 2.836861 4.254785 45 H 3.328101 1.091863 2.182033 2.745004 4.184756 46 H 5.991190 4.210478 2.773002 2.166686 1.092518 47 H 6.822717 4.731978 3.521791 2.177897 1.092931 48 H 5.826780 4.253307 2.825990 2.176602 1.093229 16 17 18 19 20 16 C 0.000000 17 C 2.448542 0.000000 18 C 2.237783 1.373421 0.000000 19 C 7.760111 6.632458 5.718184 0.000000 20 C 3.605596 2.541467 1.473331 4.244970 0.000000 21 C 4.739060 3.039206 2.510954 3.728438 1.405993 22 C 5.995927 4.419752 3.785064 2.460028 2.430964 23 C 6.343517 5.223395 4.284472 1.433740 2.811235 24 C 5.552494 4.955959 3.773501 2.459625 2.430343 25 C 4.166114 3.773876 2.493864 3.730089 1.406669 26 C 3.884165 6.273425 5.781810 10.319632 6.786902 27 C 4.911279 7.287983 6.605260 10.580639 7.421043 28 C 6.169495 8.583051 7.962424 11.925586 8.807187 29 C 6.610883 9.027360 8.594642 12.961692 9.590045 30 C 5.889525 8.234680 7.983893 12.757117 9.113984 31 C 4.537820 6.864404 6.619952 11.502656 7.772917 32 H 6.750852 7.917461 6.999911 8.731192 7.052245 33 H 5.724605 7.641981 7.200075 11.206177 8.035935 34 H 2.518960 4.267822 3.241521 7.114185 3.825307 35 H 2.125137 4.282924 4.344938 9.824844 5.714919 36 H 3.508969 1.080390 2.213064 6.621711 2.939074 37 H 4.846062 2.748728 2.734093 4.595400 2.163328 38 H 6.885581 5.083937 4.659225 2.678307 3.413825 39 H 6.192043 5.895302 4.642936 2.678952 3.413696 40 H 3.781523 4.042755 2.691969 4.604714 2.154905 41 H 4.939675 7.202078 6.344313 9.833492 6.974483 42 H 7.676775 10.095603 9.673110 13.982473 10.662832 43 H 6.521973 8.777184 8.669446 13.636468 9.874663 44 H 3.390086 5.134641 4.988764 9.842221 6.095572 45 H 2.554523 3.910884 3.502139 8.077887 4.431442 46 H 2.771472 4.833600 4.214485 8.601876 5.109103 47 H 2.705037 4.530862 4.428854 9.473379 5.614693 48 H 3.445833 5.743437 5.429030 10.270005 6.550543 21 22 23 24 25 21 C 0.000000 22 C 1.387809 0.000000 23 C 2.417007 1.404236 0.000000 24 C 2.791776 2.428295 1.404299 0.000000 25 C 2.419223 2.794674 2.419348 1.388903 0.000000 26 C 8.060439 9.101034 9.057855 7.946532 6.736226 27 C 8.751823 9.659529 9.418133 8.195311 7.110878 28 C 10.138716 11.048119 10.786287 9.544938 8.483578 29 C 10.883483 11.892741 11.759396 10.574571 9.431933 30 C 10.342411 11.451092 11.480019 10.389245 9.158349 31 C 8.979148 10.110794 10.197486 9.155527 7.893201 32 H 7.835375 8.256674 7.951184 7.168862 6.688396 33 H 9.069354 10.015398 10.045803 9.120953 8.077264 34 H 5.154302 6.034244 5.867218 4.739299 3.561022 35 H 6.823714 8.093749 8.421611 7.556440 6.179408 36 H 2.935010 4.259034 5.284532 5.293055 4.295230 37 H 1.085631 2.137584 3.396007 3.877114 3.407037 38 H 2.150116 1.083853 2.157283 3.409184 3.878485 39 H 3.876676 3.410550 2.158786 1.084913 2.150282 40 H 3.400992 3.879076 3.403232 2.147589 1.084418 41 H 8.323345 9.116323 8.742446 7.466973 6.484229 42 H 11.961851 12.960418 12.799828 11.596010 10.474885 43 H 11.054766 12.216099 12.330385 11.287619 10.023986 44 H 7.062179 8.214278 8.523690 7.742461 6.511385 45 H 5.380592 6.475639 6.767596 6.039224 4.851095 46 H 6.472151 7.458166 7.334542 6.169014 4.937267 47 H 6.822492 7.977642 8.127874 7.151676 5.837521 48 H 7.863371 8.964950 8.962066 7.840636 6.557220 26 27 28 29 30 26 C 0.000000 27 C 1.398833 0.000000 28 C 2.414103 1.389811 0.000000 29 C 2.832676 2.435972 1.389998 0.000000 30 C 2.448491 2.793952 2.389108 1.394487 0.000000 31 C 1.396454 2.384566 2.728402 2.399667 1.387375 32 H 5.616945 5.561510 6.379777 7.169649 7.212631 33 H 3.032321 3.462207 3.845660 3.882459 3.492806 34 H 3.209639 3.626345 5.015732 5.899567 5.653873 35 H 2.769756 4.055782 5.015041 5.067951 4.107230 36 H 7.327752 8.363488 9.653369 10.066942 9.229822 37 H 8.360718 9.191412 10.562317 11.191848 10.527076 38 H 10.077976 10.680776 12.069841 12.883943 12.396619 39 H 8.168234 8.232993 9.532104 10.656132 10.612186 40 H 5.917268 6.177662 7.531030 8.530219 8.348135 41 H 2.150444 1.081857 2.150531 3.410676 3.875675 42 H 3.915340 3.409352 2.148048 1.082948 2.169247 43 H 3.412862 3.877665 3.389430 2.171708 1.084464 44 H 2.733191 3.973046 4.902854 4.954988 4.024809 45 H 3.466197 4.490995 5.711246 6.129931 5.424671 46 H 3.345093 3.700063 4.807501 5.519330 5.286173 47 H 4.032996 4.767185 5.701249 6.032345 5.468516 48 H 2.685171 3.219961 3.985203 4.313161 3.922381 31 32 33 34 35 31 C 0.000000 32 H 6.487206 0.000000 33 H 3.039408 4.166434 0.000000 34 H 4.448298 4.850647 4.828371 0.000000 35 H 2.831083 7.144537 4.801509 3.542041 0.000000 36 H 7.862752 8.721037 8.577009 5.304655 5.231640 37 H 9.143792 8.319489 9.270260 5.689807 6.837951 38 H 11.042526 9.020079 10.866019 7.058051 8.964608 39 H 9.452962 7.192171 9.371328 5.011531 8.091554 40 H 7.138906 6.314317 7.470965 2.768386 5.632533 41 H 3.372265 5.186421 4.007579 3.186610 4.541303 42 H 3.394329 7.941262 4.644501 6.951985 6.076103 43 H 2.134667 8.013803 4.045737 6.570860 4.570519 44 H 2.793063 5.177059 2.736603 3.618943 2.605106 45 H 4.102597 4.605030 3.820248 2.517729 3.055996 46 H 4.282520 7.319657 6.152378 2.702202 3.064032 47 H 4.467239 8.553739 6.802809 3.963804 2.525726 48 H 3.113205 7.835364 5.668551 3.794108 2.480923 36 37 38 39 40 36 H 0.000000 37 H 2.313521 0.000000 38 H 4.721043 2.464032 0.000000 39 H 6.307704 4.961966 4.303977 0.000000 40 H 4.766486 4.303169 4.962895 2.477804 0.000000 41 H 8.278159 8.874205 10.159604 7.401143 5.505344 42 H 11.131233 12.274752 13.955928 11.637685 9.554320 43 H 9.722593 11.154393 13.129148 11.564797 9.257486 44 H 6.028066 7.077847 9.022629 8.253535 6.068540 45 H 4.818892 5.491833 7.298657 6.606058 4.535036 46 H 5.847486 6.909541 8.484918 6.391050 4.052337 47 H 5.427756 7.012504 8.910411 7.564496 5.171969 48 H 6.744861 8.145379 9.956328 8.101345 5.713876 41 42 43 44 45 41 H 0.000000 42 H 4.292593 0.000000 43 H 4.959461 2.536099 0.000000 44 H 4.459889 5.950376 4.497934 0.000000 45 H 4.569176 7.184499 6.067319 1.776748 0.000000 46 H 3.536248 6.483117 6.119150 4.768788 4.385778 47 H 4.932511 6.955446 6.047770 4.948969 4.839060 48 H 3.569417 5.217651 4.622228 4.445490 4.744484 46 47 48 46 H 0.000000 47 H 1.780232 0.000000 48 H 1.775549 1.775233 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319580 0.0726569 0.0650163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.6214417595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.5628129722 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000492 -0.000569 -0.000249 Rot= 1.000000 -0.000004 -0.000015 0.000034 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48113700 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001602292 -0.000422241 -0.000194139 2 9 0.000432734 0.000018809 -0.000394796 3 9 -0.000498121 0.000215080 0.000120596 4 8 -0.000564515 -0.000480650 0.000871434 5 7 0.000164015 -0.000510154 0.001218889 6 7 -0.001701168 0.000233336 -0.001311472 7 7 -0.000099769 0.000229902 -0.000427630 8 7 -0.000128979 0.000371827 -0.000568288 9 7 0.027122037 -0.015895037 0.024623636 10 6 0.001292220 -0.000171061 0.001000597 11 6 -0.000754570 0.000161087 -0.000442534 12 6 -0.000000279 0.001053334 0.001498905 13 6 -0.000861609 -0.000331146 -0.001616319 14 6 -0.000388248 0.000732168 0.000195906 15 6 0.000432304 0.000001937 -0.000080602 16 6 -0.000629757 0.000514055 -0.000431005 17 6 -0.000398978 0.000395565 -0.000905375 18 6 0.000104608 -0.000787816 0.001866246 19 6 -0.027277475 0.015962157 -0.024370068 20 6 0.000947593 -0.000281118 -0.000380661 21 6 -0.000651890 0.000399633 -0.000646920 22 6 -0.000282816 0.000173121 -0.000238940 23 6 0.000961939 -0.000446837 -0.000425254 24 6 -0.000083327 0.000007615 -0.000332185 25 6 -0.000925747 0.000568328 -0.000061217 26 6 0.000923449 -0.001393469 0.001074980 27 6 -0.000277804 0.000049350 0.000306420 28 6 0.000296444 -0.000265636 0.000209357 29 6 0.000061437 -0.000240396 0.000635569 30 6 -0.000711493 0.000541713 -0.000260945 31 6 -0.001009198 0.000413281 0.000051682 32 1 0.000129269 0.000025389 -0.000004625 33 1 0.000298668 0.000107133 0.000058939 34 1 0.000416912 -0.000357112 -0.000098762 35 1 0.001059474 -0.000397633 0.000123413 36 1 0.000205592 0.000159550 -0.000409891 37 1 0.000462089 -0.000240501 0.000080195 38 1 -0.000106787 -0.000004014 0.000481154 39 1 -0.000153262 0.000054430 0.000209702 40 1 -0.000122002 -0.000053468 0.000586006 41 1 -0.000105494 0.000229547 -0.000303195 42 1 0.000104696 0.000080501 -0.000454458 43 1 0.000322926 -0.000151772 -0.000072113 44 1 0.000497952 -0.000489194 0.000148162 45 1 0.000389922 0.000702692 -0.000807283 46 1 -0.000521041 0.000133653 -0.000318205 47 1 -0.000038415 -0.000341692 -0.000134324 48 1 0.000064171 -0.000274244 0.000329419 ------------------------------------------------------------------- Cartesian Forces: Max 0.027277475 RMS 0.004739219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039932171 RMS 0.002502897 Search for a local minimum. Step number 94 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 55 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00348445 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32372 -0.00154 0.00000 -0.00193 -0.00193 3.32179 R2 3.27277 -0.00067 0.00000 -0.00084 -0.00084 3.27192 R3 2.58236 -0.00055 0.00000 -0.00069 -0.00069 2.58166 R4 2.54784 -0.00052 0.00000 -0.00065 -0.00065 2.54718 R5 2.66259 0.00048 0.00000 0.00060 0.00060 2.66319 R6 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 R7 2.57626 -0.00125 0.00000 -0.00156 -0.00156 2.57470 R8 2.55781 0.00041 0.00000 0.00051 0.00051 2.55832 R9 2.73697 -0.00053 0.00000 -0.00067 -0.00067 2.73630 R10 2.50284 0.00049 0.00000 0.00061 0.00061 2.50345 R11 2.57694 0.00066 0.00000 0.00082 0.00083 2.57776 R12 2.49751 0.00050 0.00000 0.00062 0.00062 2.49814 R13 2.46413 -0.00005 0.00000 -0.00007 -0.00007 2.46406 R14 2.61499 0.00064 0.00000 0.00080 0.00080 2.61579 R15 2.16802 0.03993 0.00000 0.05000 0.05000 2.21802 R16 2.04298 0.00011 0.00000 0.00014 0.00014 2.04312 R17 2.04292 -0.00018 0.00000 -0.00022 -0.00022 2.04270 R18 2.94296 0.00162 0.00000 0.00203 0.00203 2.94499 R19 2.06403 -0.00071 0.00000 -0.00089 -0.00089 2.06314 R20 2.06332 -0.00103 0.00000 -0.00129 -0.00129 2.06203 R21 2.97748 -0.00133 0.00000 -0.00167 -0.00167 2.97581 R22 2.89236 -0.00106 0.00000 -0.00133 -0.00133 2.89103 R23 2.90978 0.00050 0.00000 0.00063 0.00063 2.91041 R24 2.85245 -0.00126 0.00000 -0.00158 -0.00158 2.85087 R25 2.06807 -0.00109 0.00000 -0.00137 -0.00137 2.06670 R26 2.06456 -0.00056 0.00000 -0.00070 -0.00070 2.06386 R27 2.06534 0.00021 0.00000 0.00026 0.00026 2.06560 R28 2.06590 -0.00039 0.00000 -0.00049 -0.00049 2.06541 R29 2.59539 -0.00017 0.00000 -0.00021 -0.00021 2.59518 R30 2.04164 -0.00048 0.00000 -0.00060 -0.00060 2.04104 R31 2.78419 -0.00046 0.00000 -0.00058 -0.00058 2.78361 R32 2.70938 0.00002 0.00000 0.00003 0.00003 2.70941 R33 2.65694 -0.00043 0.00000 -0.00054 -0.00054 2.65640 R34 2.65822 -0.00109 0.00000 -0.00137 -0.00137 2.65685 R35 2.62258 0.00015 0.00000 0.00018 0.00018 2.62276 R36 2.05155 -0.00045 0.00000 -0.00056 -0.00056 2.05098 R37 2.65362 0.00053 0.00000 0.00066 0.00066 2.65428 R38 2.04819 0.00049 0.00000 0.00062 0.00062 2.04880 R39 2.65374 -0.00010 0.00000 -0.00012 -0.00012 2.65362 R40 2.62465 0.00000 0.00000 0.00000 0.00000 2.62465 R41 2.05019 -0.00023 0.00000 -0.00028 -0.00028 2.04990 R42 2.04925 -0.00060 0.00000 -0.00075 -0.00075 2.04850 R43 2.64341 -0.00055 0.00000 -0.00069 -0.00069 2.64272 R44 2.63892 0.00125 0.00000 0.00156 0.00156 2.64048 R45 2.62636 -0.00029 0.00000 -0.00037 -0.00037 2.62599 R46 2.04441 -0.00033 0.00000 -0.00041 -0.00041 2.04401 R47 2.62672 -0.00010 0.00000 -0.00012 -0.00012 2.62659 R48 2.63520 -0.00008 0.00000 -0.00010 -0.00010 2.63510 R49 2.04648 0.00046 0.00000 0.00058 0.00058 2.04706 R50 2.62176 0.00016 0.00000 0.00020 0.00020 2.62196 R51 2.04934 -0.00030 0.00000 -0.00037 -0.00037 2.04897 A1 1.55479 0.00030 0.00000 0.00037 0.00037 1.55516 A2 1.86459 0.00099 0.00000 0.00125 0.00125 1.86583 A3 1.91170 0.00010 0.00000 0.00012 0.00012 1.91182 A4 2.10457 -0.00056 0.00000 -0.00071 -0.00071 2.10387 A5 2.26276 0.00046 0.00000 0.00058 0.00058 2.26334 A6 1.78032 0.00077 0.00000 0.00096 0.00096 1.78129 A7 1.78549 0.00013 0.00000 0.00016 0.00016 1.78565 A8 1.96693 0.00015 0.00000 0.00018 0.00018 1.96711 A9 2.01720 -0.00080 0.00000 -0.00100 -0.00100 2.01620 A10 2.11886 0.00046 0.00000 0.00058 0.00058 2.11944 A11 2.14709 0.00034 0.00000 0.00042 0.00042 2.14751 A12 1.92998 -0.00020 0.00000 -0.00025 -0.00025 1.92973 A13 2.13944 0.00038 0.00000 0.00047 0.00047 2.13991 A14 2.21376 -0.00017 0.00000 -0.00022 -0.00022 2.21354 A15 1.95416 0.00049 0.00000 0.00062 0.00062 1.95477 A16 1.90878 -0.00007 0.00000 -0.00008 -0.00008 1.90870 A17 1.85920 -0.00049 0.00000 -0.00061 -0.00061 1.85859 A18 1.92585 -0.00023 0.00000 -0.00029 -0.00029 1.92557 A19 1.91381 0.00024 0.00000 0.00030 0.00030 1.91411 A20 1.90026 0.00004 0.00000 0.00005 0.00005 1.90031 A21 1.91856 -0.00003 0.00000 -0.00004 -0.00004 1.91852 A22 1.92703 -0.00047 0.00000 -0.00059 -0.00059 1.92644 A23 1.86525 0.00051 0.00000 0.00064 0.00064 1.86589 A24 1.91391 0.00058 0.00000 0.00073 0.00073 1.91465 A25 1.90727 -0.00013 0.00000 -0.00016 -0.00016 1.90711 A26 1.93125 -0.00047 0.00000 -0.00059 -0.00058 1.93066 A27 1.93670 0.00035 0.00000 0.00044 0.00044 1.93714 A28 1.92795 -0.00057 0.00000 -0.00071 -0.00071 1.92724 A29 1.88630 -0.00006 0.00000 -0.00007 -0.00007 1.88623 A30 1.91472 0.00012 0.00000 0.00015 0.00015 1.91487 A31 1.90621 -0.00010 0.00000 -0.00012 -0.00012 1.90609 A32 1.89106 0.00025 0.00000 0.00031 0.00031 1.89138 A33 1.91331 0.00029 0.00000 0.00036 0.00036 1.91367 A34 1.92829 0.00035 0.00000 0.00044 0.00044 1.92873 A35 1.92620 0.00011 0.00000 0.00014 0.00014 1.92634 A36 1.90402 -0.00031 0.00000 -0.00039 -0.00039 1.90363 A37 1.89627 -0.00025 0.00000 -0.00032 -0.00032 1.89595 A38 1.89525 -0.00021 0.00000 -0.00026 -0.00026 1.89499 A39 1.98086 0.00002 0.00000 0.00003 0.00003 1.98089 A40 2.13994 -0.00010 0.00000 -0.00012 -0.00012 2.13982 A41 2.16236 0.00007 0.00000 0.00009 0.00009 2.16245 A42 1.93051 0.00028 0.00000 0.00035 0.00035 1.93086 A43 2.11099 -0.00020 0.00000 -0.00025 -0.00025 2.11074 A44 2.24134 -0.00008 0.00000 -0.00010 -0.00010 2.24123 A45 1.99160 -0.00074 0.00000 -0.00093 -0.00093 1.99067 A46 2.08528 -0.00020 0.00000 -0.00026 -0.00026 2.08502 A47 2.20625 0.00095 0.00000 0.00119 0.00119 2.20743 A48 2.11850 0.00010 0.00000 0.00013 0.00013 2.11862 A49 2.09368 -0.00030 0.00000 -0.00038 -0.00038 2.09331 A50 2.07100 0.00020 0.00000 0.00025 0.00025 2.07125 A51 2.11090 -0.00011 0.00000 -0.00013 -0.00013 2.11077 A52 2.09371 0.00033 0.00000 0.00042 0.00042 2.09413 A53 2.07838 -0.00023 0.00000 -0.00029 -0.00029 2.07809 A54 2.09298 0.00001 0.00000 0.00001 0.00001 2.09299 A55 2.10134 -0.00003 0.00000 -0.00004 -0.00004 2.10131 A56 2.08882 0.00002 0.00000 0.00003 0.00003 2.08884 A57 2.09754 -0.00014 0.00000 -0.00018 -0.00018 2.09736 A58 2.09689 0.00049 0.00000 0.00062 0.00062 2.09751 A59 2.08876 -0.00035 0.00000 -0.00044 -0.00044 2.08832 A60 2.09490 -0.00001 0.00000 -0.00002 -0.00002 2.09488 A61 2.08975 -0.00013 0.00000 -0.00017 -0.00017 2.08958 A62 2.09853 0.00015 0.00000 0.00018 0.00018 2.09872 A63 2.10777 0.00026 0.00000 0.00033 0.00033 2.10810 A64 2.08064 -0.00013 0.00000 -0.00017 -0.00017 2.08047 A65 2.09477 -0.00013 0.00000 -0.00016 -0.00016 2.09461 A66 2.10313 0.00037 0.00000 0.00046 0.00046 2.10359 A67 2.13582 -0.00027 0.00000 -0.00033 -0.00033 2.13549 A68 2.04367 -0.00010 0.00000 -0.00013 -0.00013 2.04354 A69 2.09305 -0.00007 0.00000 -0.00008 -0.00008 2.09297 A70 2.08827 0.00026 0.00000 0.00032 0.00032 2.08860 A71 2.10179 -0.00019 0.00000 -0.00024 -0.00024 2.10155 A72 2.07098 0.00009 0.00000 0.00011 0.00011 2.07110 A73 2.07591 -0.00041 0.00000 -0.00051 -0.00051 2.07539 A74 2.13629 0.00032 0.00000 0.00040 0.00040 2.13669 A75 2.06275 0.00022 0.00000 0.00028 0.00028 2.06303 A76 2.09591 -0.00019 0.00000 -0.00024 -0.00024 2.09567 A77 2.12452 -0.00003 0.00000 -0.00004 -0.00004 2.12449 A78 2.08082 -0.00042 0.00000 -0.00053 -0.00053 2.08029 A79 2.12654 -0.00000 0.00000 -0.00000 -0.00000 2.12653 A80 2.07583 0.00042 0.00000 0.00053 0.00053 2.07637 A81 2.08170 0.00019 0.00000 0.00024 0.00024 2.08195 A82 2.05166 -0.00025 0.00000 -0.00031 -0.00031 2.05135 A83 2.14979 0.00005 0.00000 0.00006 0.00006 2.14985 A84 3.13822 0.00018 0.00000 0.00023 0.00023 3.13845 A85 3.14467 -0.00001 0.00000 -0.00001 -0.00001 3.14466 D1 -0.00107 0.00001 0.00000 0.00001 0.00001 -0.00106 D2 3.13253 0.00003 0.00000 0.00003 0.00003 3.13256 D3 0.00846 -0.00002 0.00000 -0.00002 -0.00002 0.00843 D4 -3.10697 -0.00002 0.00000 -0.00003 -0.00003 -3.10700 D5 1.15858 0.00018 0.00000 0.00022 0.00022 1.15880 D6 -0.95522 -0.00023 0.00000 -0.00028 -0.00028 -0.95550 D7 -3.05667 0.00030 0.00000 0.00037 0.00037 -3.05630 D8 0.01081 -0.00002 0.00000 -0.00002 -0.00002 0.01079 D9 3.06363 0.00000 0.00000 0.00000 0.00000 3.06363 D10 -0.01336 0.00003 0.00000 0.00004 0.00004 -0.01332 D11 3.12884 -0.00001 0.00000 -0.00001 -0.00001 3.12882 D12 -3.05567 0.00008 0.00000 0.00010 0.00010 -3.05557 D13 0.08652 0.00004 0.00000 0.00005 0.00005 0.08657 D14 -1.59169 -0.00004 0.00000 -0.00005 -0.00005 -1.59174 D15 2.55134 -0.00003 0.00000 -0.00004 -0.00004 2.55130 D16 0.50031 0.00022 0.00000 0.00028 0.00028 0.50059 D17 1.44118 -0.00006 0.00000 -0.00007 -0.00007 1.44111 D18 -0.69897 -0.00005 0.00000 -0.00006 -0.00006 -0.69903 D19 -2.75000 0.00021 0.00000 0.00026 0.00026 -2.74974 D20 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D21 3.12826 0.00003 0.00000 0.00004 0.00004 3.12831 D22 -0.00237 0.00001 0.00000 0.00002 0.00002 -0.00235 D23 -3.13574 -0.00002 0.00000 -0.00002 -0.00002 -3.13577 D24 0.00932 -0.00003 0.00000 -0.00004 -0.00004 0.00928 D25 -3.13291 0.00002 0.00000 0.00002 0.00002 -3.13289 D26 -0.00668 0.00001 0.00000 0.00001 0.00001 -0.00667 D27 -3.14015 -0.00001 0.00000 -0.00001 -0.00001 -3.14017 D28 0.01361 -0.00003 0.00000 -0.00004 -0.00004 0.01357 D29 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D30 0.89846 0.00019 0.00000 0.00024 0.00024 0.89870 D31 3.02011 -0.00003 0.00000 -0.00004 -0.00004 3.02006 D32 -1.14340 -0.00033 0.00000 -0.00041 -0.00041 -1.14381 D33 3.02887 0.00029 0.00000 0.00036 0.00036 3.02923 D34 -1.13266 0.00006 0.00000 0.00007 0.00007 -1.13259 D35 0.98702 -0.00023 0.00000 -0.00029 -0.00029 0.98672 D36 -1.16128 0.00034 0.00000 0.00043 0.00043 -1.16085 D37 0.96037 0.00011 0.00000 0.00014 0.00014 0.96051 D38 3.08005 -0.00018 0.00000 -0.00022 -0.00022 3.07983 D39 -1.01935 0.00001 0.00000 0.00001 0.00001 -1.01933 D40 1.10815 0.00001 0.00000 0.00001 0.00001 1.10816 D41 -3.10897 -0.00005 0.00000 -0.00006 -0.00006 -3.10902 D42 -3.13590 -0.00002 0.00000 -0.00003 -0.00003 -3.13593 D43 -1.00841 -0.00003 0.00000 -0.00003 -0.00003 -1.00844 D44 1.05766 -0.00008 0.00000 -0.00010 -0.00010 1.05756 D45 1.04208 0.00005 0.00000 0.00007 0.00007 1.04215 D46 -3.11361 0.00005 0.00000 0.00007 0.00007 -3.11354 D47 -1.04754 -0.00000 0.00000 -0.00000 -0.00000 -1.04754 D48 -0.03533 -0.00023 0.00000 -0.00029 -0.00029 -0.03561 D49 -3.13971 -0.00023 0.00000 -0.00029 -0.00029 -3.14000 D50 2.03996 -0.00005 0.00000 -0.00006 -0.00006 2.03989 D51 -1.06443 -0.00005 0.00000 -0.00006 -0.00006 -1.06450 D52 -2.13408 0.00030 0.00000 0.00037 0.00037 -2.13371 D53 1.04472 0.00030 0.00000 0.00037 0.00037 1.04509 D54 0.99953 -0.00020 0.00000 -0.00025 -0.00025 0.99928 D55 3.09842 -0.00018 0.00000 -0.00022 -0.00022 3.09820 D56 -1.08847 -0.00013 0.00000 -0.00017 -0.00017 -1.08864 D57 -1.13568 0.00020 0.00000 0.00026 0.00026 -1.13542 D58 0.96322 0.00023 0.00000 0.00028 0.00028 0.96351 D59 3.05951 0.00027 0.00000 0.00033 0.00033 3.05985 D60 3.07721 -0.00011 0.00000 -0.00014 -0.00014 3.07707 D61 -1.10707 -0.00009 0.00000 -0.00011 -0.00011 -1.10718 D62 0.98921 -0.00005 0.00000 -0.00006 -0.00006 0.98915 D63 2.35338 -0.00009 0.00000 -0.00012 -0.00012 2.35326 D64 -0.79705 -0.00008 0.00000 -0.00010 -0.00010 -0.79715 D65 -1.78941 0.00005 0.00000 0.00006 0.00006 -1.78935 D66 1.34334 0.00007 0.00000 0.00008 0.00008 1.34343 D67 0.29022 0.00015 0.00000 0.00019 0.00019 0.29041 D68 -2.86021 0.00017 0.00000 0.00021 0.00021 -2.86000 D69 -0.01411 0.00004 0.00000 0.00005 0.00005 -0.01407 D70 3.13973 0.00002 0.00000 0.00002 0.00002 3.13975 D71 3.09884 0.00004 0.00000 0.00005 0.00005 3.09889 D72 -0.03050 0.00002 0.00000 0.00003 0.00003 -0.03047 D73 2.87435 -0.00001 0.00000 -0.00001 -0.00001 2.87434 D74 -0.26726 -0.00001 0.00000 -0.00001 -0.00001 -0.26728 D75 -0.28009 0.00001 0.00000 0.00001 0.00001 -0.28008 D76 2.86148 0.00001 0.00000 0.00001 0.00001 2.86149 D77 3.12904 -0.00001 0.00000 -0.00001 -0.00001 3.12903 D78 -0.03431 -0.00001 0.00000 -0.00002 -0.00002 -0.03432 D79 -0.01253 -0.00001 0.00000 -0.00001 -0.00001 -0.01254 D80 3.10731 -0.00001 0.00000 -0.00001 -0.00001 3.10729 D81 -3.13296 0.00003 0.00000 0.00004 0.00004 -3.13293 D82 0.00366 -0.00001 0.00000 -0.00001 -0.00001 0.00365 D83 0.00861 0.00002 0.00000 0.00003 0.00003 0.00864 D84 -3.13795 -0.00001 0.00000 -0.00001 -0.00001 -3.13796 D85 0.00716 -0.00001 0.00000 -0.00001 -0.00001 0.00715 D86 3.13836 -0.00001 0.00000 -0.00001 -0.00001 3.13835 D87 -3.11286 -0.00002 0.00000 -0.00002 -0.00002 -3.11288 D88 0.01834 -0.00001 0.00000 -0.00001 -0.00001 0.01832 D89 3.14157 -0.00001 0.00000 -0.00001 -0.00001 3.14156 D90 0.00228 0.00001 0.00000 0.00001 0.00001 0.00229 D91 0.01030 -0.00001 0.00000 -0.00002 -0.00002 0.01028 D92 -3.12899 0.00000 0.00000 0.00001 0.00001 -3.12899 D93 3.13776 0.00003 0.00000 0.00003 0.00003 3.13779 D94 -0.00128 0.00001 0.00000 0.00001 0.00001 -0.00126 D95 -0.00613 0.00001 0.00000 0.00001 0.00001 -0.00612 D96 3.13802 -0.00001 0.00000 -0.00001 -0.00001 3.13801 D97 0.00060 -0.00002 0.00000 -0.00003 -0.00003 0.00058 D98 -3.13598 0.00001 0.00000 0.00002 0.00002 -3.13597 D99 3.13963 -0.00001 0.00000 -0.00001 -0.00001 3.13962 D100 0.00304 0.00003 0.00000 0.00003 0.00003 0.00308 D101 -3.10587 -0.00002 0.00000 -0.00003 -0.00003 -3.10590 D102 0.02298 -0.00002 0.00000 -0.00002 -0.00002 0.02296 D103 0.00043 -0.00003 0.00000 -0.00004 -0.00004 0.00039 D104 3.12928 -0.00002 0.00000 -0.00003 -0.00003 3.12926 D105 -0.02900 0.00006 0.00000 0.00008 0.00008 -0.02892 D106 3.10353 0.00002 0.00000 0.00003 0.00003 3.10356 D107 -3.13459 0.00005 0.00000 0.00007 0.00007 -3.13452 D108 -0.00205 0.00001 0.00000 0.00001 0.00001 -0.00204 D109 3.14113 0.00002 0.00000 0.00003 0.00003 3.14116 D110 0.00158 0.00002 0.00000 0.00003 0.00003 0.00160 D111 0.01238 0.00001 0.00000 0.00002 0.00002 0.01239 D112 -3.12718 0.00001 0.00000 0.00001 0.00001 -3.12717 D113 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D114 -0.00258 0.00001 0.00000 0.00002 0.00002 -0.00257 D115 -0.00197 0.00000 0.00000 0.00001 0.00001 -0.00196 D116 3.13697 0.00002 0.00000 0.00002 0.00002 3.13699 D117 0.00036 -0.00002 0.00000 -0.00003 -0.00003 0.00033 D118 -3.14144 -0.00001 0.00000 -0.00001 -0.00001 -3.14145 D119 -3.13853 -0.00003 0.00000 -0.00004 -0.00004 -3.13857 D120 0.00286 -0.00002 0.00000 -0.00003 -0.00003 0.00283 D121 3.13435 -0.00003 0.00000 -0.00003 -0.00003 3.13432 D122 0.00167 0.00001 0.00000 0.00002 0.00002 0.00169 D123 -0.00704 -0.00004 0.00000 -0.00005 -0.00005 -0.00709 D124 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 Item Value Threshold Converged? Maximum Force 0.039932 0.000002 NO RMS Force 0.002503 0.000001 NO Maximum Displacement 0.035113 0.000006 NO RMS Displacement 0.003485 0.000004 NO Predicted change in Energy=-2.732854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.014876 7.926462 6.665981 2 9 0 -2.052778 10.788278 2.826899 3 9 0 2.384290 9.531007 -0.061953 4 8 0 1.080448 8.399987 4.425594 5 7 0 1.115126 11.146308 5.104814 6 7 0 2.109555 10.856388 5.989904 7 7 0 2.781874 12.457302 4.520919 8 7 0 -0.513425 7.354721 6.482621 9 7 0 3.798842 4.311684 12.034858 10 6 0 3.077097 11.670952 5.595744 11 6 0 1.543219 12.093065 4.236958 12 6 0 -0.123209 10.395957 5.117623 13 6 0 -0.071359 9.167454 4.160145 14 6 0 -1.367796 8.293398 4.347358 15 6 0 -1.343519 7.064659 3.419137 16 6 0 -1.497740 7.844982 5.781918 17 6 0 -2.216481 7.248645 8.044738 18 6 0 -0.890730 7.017474 7.771017 19 6 0 3.002829 4.778425 11.309499 20 6 0 0.108268 6.451669 8.693874 21 6 0 -0.126392 6.389629 10.078469 22 6 0 0.815270 5.841049 10.937896 23 6 0 2.026265 5.346203 10.426545 24 6 0 2.276591 5.413064 9.046422 25 6 0 1.326488 5.959596 8.193390 26 6 0 0.043861 9.657752 2.715559 27 6 0 1.173619 9.352702 1.949856 28 6 0 1.284409 9.840172 0.653271 29 6 0 0.304967 10.635250 0.069783 30 6 0 -0.826639 10.946054 0.822986 31 6 0 -0.934227 10.455786 2.116493 32 1 0 4.029201 11.704438 6.106927 33 1 0 0.924011 12.471737 3.435933 34 1 0 0.970356 8.022760 5.318112 35 1 0 -2.233887 8.913872 4.100436 36 1 0 -2.760447 7.039074 8.953988 37 1 0 -1.045784 6.792331 10.491380 38 1 0 0.626438 5.800382 12.004729 39 1 0 3.212858 5.034290 8.650640 40 1 0 1.517808 6.006316 7.127409 41 1 0 1.962022 8.747401 2.376446 42 1 0 0.432572 10.998253 -0.942832 43 1 0 -1.626567 11.561219 0.426347 44 1 0 -0.948955 11.055604 4.843821 45 1 0 -0.268564 10.055697 6.144155 46 1 0 -0.445909 6.474156 3.615075 47 1 0 -2.225162 6.440632 3.586742 48 1 0 -1.333200 7.378774 2.372330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.884073 0.000000 3 F 8.774432 5.441854 0.000000 4 O 4.692040 4.251689 4.808044 0.000000 5 N 5.464574 3.918252 5.560167 2.829280 0.000000 6 N 5.941493 5.228217 6.201378 3.088694 1.362471 7 N 7.663688 5.387876 5.451971 4.400653 2.199474 8 N 2.572502 5.246258 7.480937 2.804349 4.350479 9 N 9.397777 12.687562 13.250477 9.055650 10.096531 10 C 7.230404 5.895866 6.088422 4.006878 2.089400 11 C 6.636035 4.077000 5.074660 3.726736 1.353804 12 C 4.105796 3.020690 5.819252 2.431376 1.447986 13 C 4.059996 2.886284 4.897805 1.409300 2.493193 14 C 2.867669 3.000903 5.920460 2.451811 3.857167 15 C 3.752084 3.836553 5.665459 2.944770 5.054335 16 C 1.757813 4.207517 7.215516 2.965585 4.264305 17 C 1.731428 6.307269 9.596598 5.029267 5.910545 18 C 2.561125 6.325632 8.854322 4.121740 5.308424 19 C 8.227100 11.559930 12.340160 8.012454 9.089085 20 C 4.005170 7.609053 9.556522 4.791586 5.994560 21 C 4.727607 8.697375 10.908709 6.119886 6.993183 22 C 6.104771 9.924165 11.707873 7.002040 7.890534 23 C 6.797991 10.198500 11.298201 6.799381 7.924154 24 C 6.323235 9.290793 9.996577 5.630677 7.053749 25 C 5.004896 7.970874 9.056743 4.495813 6.040361 26 C 5.287634 2.384613 3.634315 2.362351 3.011968 27 C 6.466798 3.638643 2.354759 2.654359 3.629629 28 C 7.635366 4.093945 1.347912 4.043037 4.642293 29 C 7.865666 3.630987 2.358027 4.956900 5.125337 30 C 6.931588 2.354566 3.618776 4.806061 4.705806 31 C 5.605749 1.366157 4.075953 3.690145 3.688730 32 H 8.012781 6.970538 6.744228 4.737238 3.131704 33 H 6.826974 3.473648 4.797448 4.193215 2.139732 34 H 4.208099 4.795161 5.763603 0.975197 3.134168 35 H 2.857786 2.273344 6.247711 3.369661 4.148305 36 H 2.467219 7.217932 10.675450 6.091873 6.834148 37 H 4.449411 8.702063 11.429724 6.625646 7.255463 38 H 6.803060 10.783778 12.751958 8.025420 8.742229 39 H 7.147601 9.734026 9.839526 5.807419 7.370898 40 H 4.944199 7.355993 8.053643 3.636035 5.538282 41 H 6.621447 4.526225 2.595792 2.257626 3.730413 42 H 8.900271 4.520169 2.595758 5.999226 6.087842 43 H 7.353359 2.557683 4.521854 5.771939 5.438481 44 H 4.168912 2.314705 6.123850 3.368337 2.082493 45 H 3.513996 3.837223 6.769690 2.741288 2.045547 46 H 4.244621 4.670642 5.556519 2.587572 5.146374 47 H 3.508995 4.416911 6.641570 3.933167 5.967031 48 H 4.643644 3.514135 4.937365 3.329333 5.258810 6 7 8 9 10 6 N 0.000000 7 N 2.274392 0.000000 8 N 4.402779 6.383072 0.000000 9 N 9.067983 11.128549 7.660487 0.000000 10 C 1.324770 1.364094 5.684034 9.805199 0.000000 11 C 2.218767 1.321957 5.632467 11.244775 2.092191 12 C 2.440923 3.611746 3.356278 10.012442 3.477954 13 C 3.310121 4.369691 2.979148 10.028363 4.270974 14 C 4.621563 5.881155 2.484032 10.081957 5.720438 15 C 5.736704 6.878473 3.187182 10.404489 6.745176 16 C 4.703658 6.417064 1.303923 8.923969 5.966728 17 C 5.996060 8.033117 2.313409 7.793004 7.319586 18 C 5.187613 7.324131 1.384217 6.891570 6.490787 19 C 8.126356 10.251770 6.503852 1.173725 8.953180 20 C 5.542395 7.786485 2.468125 5.418676 6.756720 21 C 6.455056 8.727029 3.743169 4.853120 7.632138 22 C 7.163199 9.424432 4.889387 3.527603 8.224488 23 C 7.074804 9.274432 5.102813 2.607475 8.027661 24 C 6.244997 8.387895 4.257616 3.530019 7.190908 25 C 5.426519 7.604300 2.873740 4.856442 6.513983 26 C 4.052796 4.312021 4.450312 11.381110 4.642086 27 C 4.411240 4.339976 5.232973 11.576309 4.721230 28 C 5.494835 4.904128 6.587184 12.900662 5.567183 29 C 6.193002 5.409950 7.249560 13.977041 6.268463 30 C 5.943595 5.383303 6.710235 13.824472 6.208370 31 C 4.942510 4.857647 5.371848 12.590707 5.447250 32 H 2.101886 2.153613 6.300526 9.478726 1.081171 33 H 3.246173 2.151525 6.126368 12.198059 3.153065 34 H 3.127064 4.856159 2.000990 8.178453 4.221936 35 H 5.119467 6.155531 3.326522 10.978570 6.167980 36 H 6.861093 8.928977 3.355055 7.743042 8.173678 37 H 6.836374 9.076854 4.082871 5.657414 8.047754 38 H 7.996309 10.245385 5.848840 3.504465 9.030194 39 H 6.495661 8.505378 4.895905 3.509767 7.307264 40 H 5.016700 7.071554 2.521875 5.670798 6.071695 41 H 4.186486 4.362830 4.992802 10.785843 4.489367 42 H 7.134089 6.123775 8.325118 14.982070 7.085126 43 H 6.738587 6.082995 7.457356 14.722375 6.989932 44 H 3.272259 3.998514 4.070858 10.942260 4.141635 45 H 2.514031 4.208061 2.733091 9.178119 3.755430 46 H 5.601265 6.858365 3.000463 9.674035 6.583412 47 H 6.638061 7.883110 3.485932 10.592059 7.714032 48 H 6.085491 6.880532 4.191313 11.362629 6.947223 11 12 13 14 15 11 C 0.000000 12 C 2.536282 0.000000 13 C 3.342448 1.558420 0.000000 14 C 4.787866 2.561847 1.574729 0.000000 15 C 5.855506 3.933390 2.566950 1.540125 0.000000 16 C 5.447985 2.972894 2.532517 1.508617 2.493075 17 C 7.218236 4.780728 4.834608 3.934767 4.710849 18 C 6.646450 4.363913 4.281609 3.684700 4.375626 19 C 10.278874 8.925699 8.934622 8.940291 9.293837 20 C 7.331339 5.329217 5.287954 4.946002 5.505115 21 C 8.333068 6.376572 6.538035 6.165310 6.803217 22 C 9.193485 7.450067 7.601907 7.363083 7.917659 23 C 9.168668 7.635765 7.633463 7.560564 7.963184 24 C 8.263849 6.784079 6.594242 6.607503 6.891973 25 C 7.302038 5.589567 5.339606 5.243831 5.580644 26 C 3.239363 2.518486 1.529868 2.552843 3.023901 27 C 3.588457 3.578392 2.543553 3.650881 3.705389 28 C 4.240910 4.713886 3.819531 4.803434 4.717997 29 C 4.585176 5.071615 4.362007 5.155584 5.165733 30 C 4.311272 4.386494 3.856228 4.444169 4.698127 31 C 3.648943 3.109358 2.565317 3.136983 3.655701 32 H 3.134952 4.464678 5.200081 6.622602 7.590645 33 H 1.080950 2.869428 3.526122 4.851968 5.863316 34 H 4.250229 2.620714 1.932973 2.546088 3.142941 35 H 4.938869 2.772401 2.178163 1.093650 2.162525 36 H 8.143386 5.739459 5.894245 4.973313 5.713398 37 H 8.597588 6.535636 6.831929 6.332922 7.083744 38 H 10.038756 8.313454 8.565139 8.296230 8.898962 39 H 8.490853 7.235954 6.930633 7.079719 7.228526 40 H 6.738239 5.099130 4.617673 4.613691 4.801933 41 H 3.851021 3.818373 2.737273 3.895934 3.852977 42 H 5.409470 6.115616 5.444827 6.208355 6.136321 43 H 4.985093 5.062212 4.700002 5.110767 5.408878 44 H 2.766864 1.091769 2.191506 2.837549 4.255943 45 H 3.327285 1.091180 2.182696 2.746358 4.186593 46 H 5.992954 4.212162 2.773309 2.166969 1.092148 47 H 6.824476 4.733540 3.521820 2.178613 1.093067 48 H 5.828821 4.254892 2.826287 2.176802 1.092968 16 17 18 19 20 16 C 0.000000 17 C 2.447970 0.000000 18 C 2.238245 1.373309 0.000000 19 C 7.759706 6.633388 5.717866 0.000000 20 C 3.605560 2.541850 1.473023 4.244965 0.000000 21 C 4.739092 3.040138 2.510525 3.728731 1.405708 22 C 5.995821 4.420770 3.784645 2.460217 2.430709 23 C 6.343112 5.224288 4.284138 1.433756 2.811213 24 C 5.551287 4.955847 3.772627 2.460021 2.429942 25 C 4.164869 3.773112 2.492702 3.730338 1.405945 26 C 3.881395 6.270015 5.779462 10.315965 6.784052 27 C 4.908572 7.284739 6.603086 10.577000 7.418406 28 C 6.166373 8.579395 7.959972 11.921805 8.804349 29 C 6.607862 9.023674 8.592264 12.958089 9.587282 30 C 5.887108 8.231416 7.982041 12.754271 9.111774 31 C 4.535327 6.861051 6.617969 11.499747 7.770565 32 H 6.748934 7.913137 6.995895 8.722949 7.046814 33 H 5.724980 7.640973 7.199669 11.202749 8.034464 34 H 2.517581 4.264935 3.238978 7.110089 3.821948 35 H 2.124105 4.281448 4.344370 9.823222 5.713825 36 H 3.507983 1.080072 2.212629 6.623769 2.939767 37 H 4.846790 2.750420 2.734064 4.595259 2.163080 38 H 6.885920 5.085389 4.659124 2.678614 3.413860 39 H 6.190257 5.894761 4.641788 2.679386 3.413109 40 H 3.779493 4.041013 2.690303 4.604658 2.153824 41 H 4.937768 7.199701 6.342889 9.830335 6.972567 42 H 7.674079 10.092247 9.671033 13.978987 10.660333 43 H 6.519905 8.774176 8.667828 13.633803 9.872646 44 H 3.389585 5.132780 4.987821 9.839947 6.094001 45 H 2.555259 3.909749 3.502080 8.076657 4.430811 46 H 2.771411 4.832874 4.214844 8.600783 5.108994 47 H 2.705576 4.530638 4.429629 9.472898 5.614963 48 H 3.445245 5.742240 5.428824 10.268200 6.549753 21 22 23 24 25 21 C 0.000000 22 C 1.387906 0.000000 23 C 2.417401 1.404586 0.000000 24 C 2.791617 2.428230 1.404233 0.000000 25 C 2.418535 2.794229 2.419281 1.388905 0.000000 26 C 8.057422 9.097754 9.054208 7.942436 6.732616 27 C 8.748953 9.656344 9.414526 8.191371 7.107619 28 C 10.135628 11.044754 10.782532 9.540896 8.480214 29 C 10.880494 11.889518 11.755824 10.570647 9.428586 30 C 10.339987 11.448509 11.477184 10.385997 9.155522 31 C 8.976597 10.108100 10.194573 9.152176 7.890198 32 H 7.828748 8.249057 7.943425 7.161960 6.682903 33 H 9.067452 10.012857 10.042752 9.117672 8.074860 34 H 5.150822 6.030413 5.863019 4.734666 3.556782 35 H 6.822771 8.092617 8.420024 7.553995 6.177077 36 H 2.936747 4.261093 5.286478 5.293789 4.294977 37 H 1.085333 2.137250 3.396024 3.876656 3.406154 38 H 2.150452 1.084179 2.157883 3.409487 3.878367 39 H 3.876368 3.410400 2.158502 1.084762 2.150270 40 H 3.399864 3.878232 3.402731 2.147164 1.084021 41 H 8.321161 9.113745 8.739358 7.463601 6.481712 42 H 11.959135 12.957426 12.796416 11.592236 10.471757 43 H 11.052570 12.213745 12.327756 11.284509 10.021260 44 H 7.060416 8.212297 8.521503 7.739785 6.508959 45 H 5.379507 6.474404 6.766420 6.037799 4.849907 46 H 6.471839 7.457554 7.333488 6.167452 4.936307 47 H 6.822752 7.977668 8.127442 7.150509 5.836679 48 H 7.862529 8.963785 8.960342 7.838247 6.555359 26 27 28 29 30 26 C 0.000000 27 C 1.398467 0.000000 28 C 2.413559 1.389616 0.000000 29 C 2.832633 2.436013 1.389933 0.000000 30 C 2.449352 2.794573 2.389205 1.394433 0.000000 31 C 1.397281 2.384864 2.728066 2.399339 1.387480 32 H 5.619007 5.564733 6.383708 7.173576 7.216257 33 H 3.035147 3.463973 3.846846 3.884181 3.495708 34 H 3.210121 3.627011 5.016210 5.900238 5.655175 35 H 2.767558 4.053228 5.011924 5.065085 4.105094 36 H 7.323907 8.359881 9.649296 10.062720 9.225904 37 H 8.358311 9.189063 10.559713 11.189381 10.525174 38 H 10.075087 10.677962 12.066832 12.881080 12.394384 39 H 8.163586 8.228468 9.527504 10.651652 10.608424 40 H 5.913538 6.174449 7.527774 8.526904 8.345250 41 H 2.150135 1.081641 2.150033 3.410352 3.876073 42 H 3.915592 3.409491 2.148097 1.083256 2.169435 43 H 3.413796 3.878101 3.389288 2.171492 1.084267 44 H 2.732979 3.972434 4.901622 4.953832 4.024187 45 H 3.465724 4.490683 5.710340 6.128851 5.423931 46 H 3.344292 3.698899 4.805866 5.517935 5.285697 47 H 4.032033 4.765634 5.699054 6.030371 5.467454 48 H 2.684743 3.218543 3.983155 4.311607 3.922061 31 32 33 34 35 31 C 0.000000 32 H 6.489862 0.000000 33 H 3.042701 4.167153 0.000000 34 H 4.449429 4.851136 4.830957 0.000000 35 H 2.828895 7.144196 4.803363 3.541749 0.000000 36 H 7.858775 8.716117 8.575430 5.301521 5.229636 37 H 9.141777 8.313104 9.269040 5.686957 6.837886 38 H 11.040185 9.012255 10.863692 7.054650 8.963990 39 H 9.449128 7.185247 9.367370 5.006547 8.088420 40 H 7.135793 6.310077 7.468686 2.763929 5.629534 41 H 3.372597 5.189777 4.008822 3.187775 4.539329 42 H 3.394389 7.945661 4.646100 6.952855 6.073648 43 H 2.134926 8.017306 4.048715 6.572219 4.569050 44 H 2.792546 5.176723 2.737807 3.620339 2.605895 45 H 4.101858 4.603316 3.820204 2.519941 3.056639 46 H 4.282240 7.320641 6.154653 2.702649 3.063438 47 H 4.466499 8.554300 6.805459 3.963850 2.526039 48 H 3.113300 7.836704 5.671378 3.794564 2.480748 36 37 38 39 40 36 H 0.000000 37 H 2.316145 0.000000 38 H 4.723597 2.463842 0.000000 39 H 6.308055 4.961357 4.304228 0.000000 40 H 4.765129 4.301875 4.962379 2.477552 0.000000 41 H 8.275515 8.872506 10.157389 7.397114 5.502956 42 H 11.127331 12.272592 13.953307 11.633295 9.551228 43 H 9.718854 11.152779 13.127155 11.561134 9.254635 44 H 6.025569 7.076708 9.020966 8.250381 6.065889 45 H 4.817121 5.491083 7.297607 6.604339 4.533806 46 H 5.846384 6.909751 8.484704 6.388796 4.051117 47 H 5.426969 7.013462 8.910895 7.562600 5.170569 48 H 6.743193 8.145274 9.955632 8.098174 5.711625 41 42 43 44 45 41 H 0.000000 42 H 4.292221 0.000000 43 H 4.959680 2.536066 0.000000 44 H 4.459768 5.949559 4.497652 0.000000 45 H 4.569768 7.183689 6.066637 1.775842 0.000000 46 H 3.535531 6.481797 6.118835 4.769962 4.388067 47 H 4.931381 6.953596 6.047051 4.950446 4.841211 48 H 3.568144 5.216213 4.622311 4.446908 4.746159 46 47 48 46 H 0.000000 47 H 1.779795 0.000000 48 H 1.774833 1.774966 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2317904 0.0726535 0.0650086 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1951679674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.1365497025 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000793 -0.000133 0.000198 Rot= 1.000000 -0.000003 -0.000024 -0.000030 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48153857 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001161246 -0.000347457 -0.000102952 2 9 0.000254038 0.000039847 -0.000203935 3 9 -0.000220834 0.000115417 -0.000006550 4 8 -0.000466588 -0.000235040 0.000590719 5 7 0.000223337 -0.000265050 0.000781732 6 7 -0.001027434 0.000199115 -0.000908591 7 7 -0.000287704 -0.000011460 -0.000242634 8 7 -0.000006366 0.000204001 -0.000269118 9 7 -0.015857937 0.009308264 -0.014531654 10 6 0.000738837 -0.000144008 0.000656125 11 6 -0.000365168 0.000124499 -0.000222758 12 6 0.000016689 0.000702775 0.000998072 13 6 -0.000460390 -0.000224989 -0.001181149 14 6 -0.000222714 0.000428600 0.000061842 15 6 0.000226974 0.000058730 0.000024840 16 6 -0.000512027 0.000321343 -0.000191072 17 6 -0.000339441 0.000336760 -0.000737635 18 6 0.000083646 -0.000566134 0.001290776 19 6 0.015038559 -0.008846044 0.014111990 20 6 0.000500465 -0.000091988 -0.000416230 21 6 -0.000362793 0.000197291 -0.000224589 22 6 -0.000646916 0.000314017 0.000012293 23 6 0.001541079 -0.000839527 0.000516097 24 6 -0.000008325 0.000032613 -0.000744133 25 6 -0.000365651 0.000302507 0.000014791 26 6 0.000425275 -0.000838122 0.000719511 27 6 -0.000235081 0.000043872 0.000277272 28 6 0.000154696 -0.000126938 0.000054705 29 6 0.000083886 -0.000145539 0.000378951 30 6 -0.000529010 0.000340214 -0.000042709 31 6 -0.000511506 0.000161035 0.000038926 32 1 0.000050661 0.000021807 -0.000039683 33 1 0.000233232 0.000109252 0.000014511 34 1 0.000254293 -0.000263484 -0.000106749 35 1 0.000661629 -0.000169345 0.000027477 36 1 0.000094784 0.000114247 -0.000192316 37 1 0.000278390 -0.000164330 0.000131683 38 1 -0.000038502 -0.000005202 0.000239538 39 1 -0.000084847 0.000026527 0.000173013 40 1 -0.000040130 -0.000060058 0.000326189 41 1 -0.000004542 0.000136771 -0.000209960 42 1 0.000085255 0.000008585 -0.000258898 43 1 0.000210388 -0.000084384 -0.000081616 44 1 0.000250370 -0.000322510 0.000052486 45 1 0.000284831 0.000486274 -0.000425315 46 1 -0.000309151 0.000045117 -0.000231010 47 1 -0.000000986 -0.000237802 -0.000099661 48 1 0.000051484 -0.000190065 0.000177375 ------------------------------------------------------------------- Cartesian Forces: Max 0.015857937 RMS 0.002733266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023436723 RMS 0.001473550 Search for a local minimum. Step number 95 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 55 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00378299 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32179 -0.00108 0.00000 -0.00231 -0.00231 3.31948 R2 3.27192 -0.00054 0.00000 -0.00115 -0.00115 3.27077 R3 2.58166 -0.00030 0.00000 -0.00065 -0.00065 2.58101 R4 2.54718 -0.00020 0.00000 -0.00043 -0.00043 2.54675 R5 2.66319 0.00019 0.00000 0.00040 0.00040 2.66359 R6 1.84286 -0.00002 0.00000 -0.00005 -0.00005 1.84280 R7 2.57470 -0.00085 0.00000 -0.00182 -0.00182 2.57288 R8 2.55832 0.00021 0.00000 0.00045 0.00045 2.55877 R9 2.73630 -0.00035 0.00000 -0.00075 -0.00075 2.73555 R10 2.50345 0.00016 0.00000 0.00034 0.00034 2.50379 R11 2.57776 0.00034 0.00000 0.00072 0.00072 2.57848 R12 2.49814 0.00008 0.00000 0.00016 0.00016 2.49830 R13 2.46406 0.00007 0.00000 0.00015 0.00015 2.46421 R14 2.61579 0.00041 0.00000 0.00088 0.00088 2.61667 R15 2.21802 -0.02344 0.00000 -0.05000 -0.05000 2.16802 R16 2.04312 0.00003 0.00000 0.00006 0.00006 2.04317 R17 2.04270 -0.00011 0.00000 -0.00023 -0.00023 2.04247 R18 2.94499 0.00111 0.00000 0.00237 0.00237 2.94736 R19 2.06314 -0.00040 0.00000 -0.00085 -0.00085 2.06230 R20 2.06203 -0.00059 0.00000 -0.00126 -0.00126 2.06077 R21 2.97581 -0.00086 0.00000 -0.00185 -0.00185 2.97396 R22 2.89103 -0.00076 0.00000 -0.00163 -0.00163 2.88940 R23 2.91041 0.00033 0.00000 0.00071 0.00071 2.91113 R24 2.85087 -0.00067 0.00000 -0.00143 -0.00143 2.84944 R25 2.06670 -0.00063 0.00000 -0.00134 -0.00134 2.06536 R26 2.06386 -0.00032 0.00000 -0.00068 -0.00068 2.06318 R27 2.06560 0.00012 0.00000 0.00026 0.00026 2.06586 R28 2.06541 -0.00022 0.00000 -0.00048 -0.00048 2.06493 R29 2.59518 -0.00004 0.00000 -0.00009 -0.00009 2.59508 R30 2.04104 -0.00023 0.00000 -0.00049 -0.00049 2.04055 R31 2.78361 -0.00034 0.00000 -0.00073 -0.00073 2.78288 R32 2.70941 -0.00100 0.00000 -0.00213 -0.00213 2.70727 R33 2.65640 -0.00006 0.00000 -0.00013 -0.00013 2.65627 R34 2.65685 -0.00042 0.00000 -0.00090 -0.00090 2.65595 R35 2.62276 -0.00008 0.00000 -0.00017 -0.00017 2.62259 R36 2.05098 -0.00025 0.00000 -0.00053 -0.00053 2.05046 R37 2.65428 0.00069 0.00000 0.00147 0.00147 2.65576 R38 2.04880 0.00024 0.00000 0.00052 0.00052 2.04932 R39 2.65362 0.00032 0.00000 0.00068 0.00068 2.65430 R40 2.62465 -0.00009 0.00000 -0.00019 -0.00019 2.62446 R41 2.04990 -0.00015 0.00000 -0.00031 -0.00031 2.04959 R42 2.04850 -0.00033 0.00000 -0.00070 -0.00070 2.04780 R43 2.64272 -0.00028 0.00000 -0.00059 -0.00059 2.64213 R44 2.64048 0.00065 0.00000 0.00138 0.00138 2.64186 R45 2.62599 -0.00009 0.00000 -0.00019 -0.00019 2.62580 R46 2.04401 -0.00016 0.00000 -0.00035 -0.00035 2.04366 R47 2.62659 -0.00011 0.00000 -0.00023 -0.00023 2.62637 R48 2.63510 0.00003 0.00000 0.00007 0.00007 2.63517 R49 2.04706 0.00025 0.00000 0.00054 0.00054 2.04760 R50 2.62196 0.00007 0.00000 0.00015 0.00015 2.62211 R51 2.04897 -0.00017 0.00000 -0.00037 -0.00037 2.04860 A1 1.55516 0.00024 0.00000 0.00052 0.00052 1.55568 A2 1.86583 0.00065 0.00000 0.00139 0.00139 1.86722 A3 1.91182 0.00009 0.00000 0.00020 0.00020 1.91202 A4 2.10387 -0.00042 0.00000 -0.00090 -0.00090 2.10297 A5 2.26334 0.00033 0.00000 0.00070 0.00070 2.26404 A6 1.78129 0.00045 0.00000 0.00096 0.00096 1.78224 A7 1.78565 0.00016 0.00000 0.00033 0.00033 1.78598 A8 1.96711 0.00007 0.00000 0.00016 0.00016 1.96727 A9 2.01620 -0.00051 0.00000 -0.00109 -0.00109 2.01511 A10 2.11944 0.00031 0.00000 0.00067 0.00067 2.12011 A11 2.14751 0.00020 0.00000 0.00042 0.00042 2.14794 A12 1.92973 -0.00018 0.00000 -0.00039 -0.00039 1.92934 A13 2.13991 0.00033 0.00000 0.00071 0.00071 2.14062 A14 2.21354 -0.00015 0.00000 -0.00032 -0.00032 2.21322 A15 1.95477 0.00023 0.00000 0.00048 0.00048 1.95526 A16 1.90870 0.00003 0.00000 0.00006 0.00006 1.90876 A17 1.85859 -0.00034 0.00000 -0.00073 -0.00073 1.85786 A18 1.92557 -0.00017 0.00000 -0.00037 -0.00037 1.92519 A19 1.91411 0.00024 0.00000 0.00051 0.00051 1.91462 A20 1.90031 0.00002 0.00000 0.00004 0.00004 1.90035 A21 1.91852 -0.00002 0.00000 -0.00004 -0.00004 1.91848 A22 1.92644 -0.00033 0.00000 -0.00071 -0.00071 1.92574 A23 1.86589 0.00035 0.00000 0.00075 0.00075 1.86664 A24 1.91465 0.00042 0.00000 0.00089 0.00089 1.91554 A25 1.90711 -0.00010 0.00000 -0.00022 -0.00022 1.90689 A26 1.93066 -0.00032 0.00000 -0.00069 -0.00069 1.92997 A27 1.93714 0.00022 0.00000 0.00046 0.00046 1.93760 A28 1.92724 -0.00032 0.00000 -0.00068 -0.00068 1.92656 A29 1.88623 -0.00008 0.00000 -0.00016 -0.00016 1.88607 A30 1.91487 0.00005 0.00000 0.00011 0.00011 1.91498 A31 1.90609 -0.00004 0.00000 -0.00009 -0.00009 1.90600 A32 1.89138 0.00016 0.00000 0.00035 0.00035 1.89173 A33 1.91367 0.00023 0.00000 0.00049 0.00048 1.91415 A34 1.92873 0.00026 0.00000 0.00055 0.00055 1.92928 A35 1.92634 0.00009 0.00000 0.00019 0.00019 1.92653 A36 1.90363 -0.00024 0.00000 -0.00050 -0.00050 1.90313 A37 1.89595 -0.00020 0.00000 -0.00043 -0.00043 1.89553 A38 1.89499 -0.00015 0.00000 -0.00033 -0.00033 1.89466 A39 1.98089 -0.00001 0.00000 -0.00001 -0.00001 1.98087 A40 2.13982 -0.00015 0.00000 -0.00031 -0.00031 2.13950 A41 2.16245 0.00015 0.00000 0.00032 0.00032 2.16278 A42 1.93086 0.00018 0.00000 0.00039 0.00039 1.93124 A43 2.11074 -0.00013 0.00000 -0.00028 -0.00028 2.11046 A44 2.24123 -0.00005 0.00000 -0.00010 -0.00010 2.24113 A45 1.99067 -0.00049 0.00000 -0.00105 -0.00105 1.98961 A46 2.08502 -0.00018 0.00000 -0.00038 -0.00038 2.08464 A47 2.20743 0.00067 0.00000 0.00143 0.00143 2.20887 A48 2.11862 -0.00002 0.00000 -0.00004 -0.00004 2.11859 A49 2.09331 -0.00016 0.00000 -0.00035 -0.00035 2.09296 A50 2.07125 0.00018 0.00000 0.00039 0.00039 2.07164 A51 2.11077 -0.00006 0.00000 -0.00013 -0.00013 2.11063 A52 2.09413 0.00028 0.00000 0.00061 0.00061 2.09473 A53 2.07809 -0.00022 0.00000 -0.00047 -0.00047 2.07762 A54 2.09299 -0.00001 0.00000 -0.00003 -0.00003 2.09296 A55 2.10131 0.00001 0.00000 0.00002 0.00002 2.10133 A56 2.08884 0.00000 0.00000 0.00001 0.00001 2.08885 A57 2.09736 -0.00017 0.00000 -0.00035 -0.00035 2.09700 A58 2.09751 0.00037 0.00000 0.00078 0.00078 2.09829 A59 2.08832 -0.00020 0.00000 -0.00043 -0.00043 2.08789 A60 2.09488 -0.00008 0.00000 -0.00018 -0.00018 2.09471 A61 2.08958 -0.00009 0.00000 -0.00019 -0.00019 2.08939 A62 2.09872 0.00017 0.00000 0.00037 0.00037 2.09909 A63 2.10810 0.00018 0.00000 0.00037 0.00037 2.10847 A64 2.08047 -0.00005 0.00000 -0.00011 -0.00011 2.08036 A65 2.09461 -0.00012 0.00000 -0.00027 -0.00027 2.09434 A66 2.10359 0.00029 0.00000 0.00062 0.00062 2.10421 A67 2.13549 -0.00024 0.00000 -0.00051 -0.00051 2.13498 A68 2.04354 -0.00005 0.00000 -0.00010 -0.00010 2.04344 A69 2.09297 -0.00004 0.00000 -0.00008 -0.00008 2.09289 A70 2.08860 0.00021 0.00000 0.00045 0.00045 2.08904 A71 2.10155 -0.00017 0.00000 -0.00037 -0.00037 2.10118 A72 2.07110 0.00011 0.00000 0.00024 0.00024 2.07134 A73 2.07539 -0.00025 0.00000 -0.00054 -0.00054 2.07485 A74 2.13669 0.00014 0.00000 0.00029 0.00029 2.13699 A75 2.06303 0.00016 0.00000 0.00035 0.00035 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-0.00001 0.00364 D83 0.00864 0.00002 0.00000 0.00005 0.00005 0.00868 D84 -3.13796 -0.00001 0.00000 -0.00003 -0.00003 -3.13799 D85 0.00715 -0.00001 0.00000 -0.00003 -0.00003 0.00712 D86 3.13835 -0.00001 0.00000 -0.00001 -0.00001 3.13834 D87 -3.11288 -0.00002 0.00000 -0.00004 -0.00004 -3.11292 D88 0.01832 -0.00001 0.00000 -0.00003 -0.00003 0.01830 D89 3.14156 -0.00001 0.00000 -0.00001 -0.00001 3.14154 D90 0.00229 0.00001 0.00000 0.00002 0.00002 0.00231 D91 0.01028 -0.00001 0.00000 -0.00003 -0.00003 0.01025 D92 -3.12899 0.00000 0.00000 0.00001 0.00001 -3.12898 D93 3.13779 0.00002 0.00000 0.00005 0.00005 3.13785 D94 -0.00126 0.00001 0.00000 0.00002 0.00002 -0.00124 D95 -0.00612 0.00001 0.00000 0.00002 0.00002 -0.00611 D96 3.13801 -0.00001 0.00000 -0.00001 -0.00001 3.13799 D97 0.00058 -0.00002 0.00000 -0.00005 -0.00005 0.00053 D98 -3.13597 0.00001 0.00000 0.00003 0.00003 -3.13594 D99 3.13962 -0.00001 0.00000 -0.00002 -0.00002 3.13960 D100 0.00308 0.00003 0.00000 0.00006 0.00006 0.00314 D101 -3.10590 -0.00003 0.00000 -0.00006 -0.00006 -3.10596 D102 0.02296 -0.00002 0.00000 -0.00004 -0.00004 0.02292 D103 0.00039 -0.00003 0.00000 -0.00007 -0.00007 0.00032 D104 3.12926 -0.00002 0.00000 -0.00005 -0.00005 3.12920 D105 -0.02892 0.00006 0.00000 0.00013 0.00013 -0.02879 D106 3.10356 0.00002 0.00000 0.00005 0.00005 3.10361 D107 -3.13452 0.00006 0.00000 0.00012 0.00012 -3.13440 D108 -0.00204 0.00002 0.00000 0.00004 0.00004 -0.00200 D109 3.14116 0.00002 0.00000 0.00005 0.00005 3.14121 D110 0.00160 0.00002 0.00000 0.00005 0.00005 0.00165 D111 0.01239 0.00001 0.00000 0.00003 0.00003 0.01242 D112 -3.12717 0.00001 0.00000 0.00002 0.00002 -3.12714 D113 -3.14152 0.00000 0.00000 0.00001 0.00001 -3.14151 D114 -0.00257 0.00001 0.00000 0.00003 0.00003 -0.00254 D115 -0.00196 0.00001 0.00000 0.00001 0.00001 -0.00195 D116 3.13699 0.00001 0.00000 0.00003 0.00003 3.13702 D117 0.00033 -0.00002 0.00000 -0.00005 -0.00005 0.00029 D118 -3.14145 -0.00001 0.00000 -0.00003 -0.00003 -3.14147 D119 -3.13857 -0.00003 0.00000 -0.00007 -0.00007 -3.13864 D120 0.00283 -0.00002 0.00000 -0.00004 -0.00004 0.00279 D121 3.13432 -0.00003 0.00000 -0.00006 -0.00006 3.13426 D122 0.00169 0.00001 0.00000 0.00002 0.00002 0.00171 D123 -0.00709 -0.00004 0.00000 -0.00008 -0.00008 -0.00717 D124 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 Item Value Threshold Converged? Maximum Force 0.023437 0.000002 NO RMS Force 0.001474 0.000001 NO Maximum Displacement 0.034259 0.000006 NO RMS Displacement 0.003783 0.000004 NO Predicted change in Energy=-5.778966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.013010 7.926417 6.663874 2 9 0 -2.052939 10.787390 2.829022 3 9 0 2.381725 9.530306 -0.062065 4 8 0 1.080194 8.398123 4.427085 5 7 0 1.115571 11.146135 5.106401 6 7 0 2.108090 10.855522 5.991929 7 7 0 2.783914 12.455924 4.524472 8 7 0 -0.512477 7.354771 6.482143 9 7 0 3.782177 4.324495 12.016729 10 6 0 3.077581 11.669057 5.599828 11 6 0 1.545194 12.092860 4.238896 12 6 0 -0.122569 10.396220 5.118704 13 6 0 -0.071141 9.166412 4.160836 14 6 0 -1.366789 8.292721 4.347001 15 6 0 -1.342406 7.063602 3.418659 16 6 0 -1.496646 7.844807 5.780929 17 6 0 -2.216055 7.249383 8.043082 18 6 0 -0.890108 7.017712 7.770993 19 6 0 3.003856 4.780455 11.307832 20 6 0 0.108903 6.452422 8.693534 21 6 0 -0.125547 6.390588 10.078104 22 6 0 0.816383 5.842341 10.937304 23 6 0 2.027996 5.347380 10.425384 24 6 0 2.277450 5.414407 9.044745 25 6 0 1.326584 5.960794 8.192638 26 6 0 0.043886 9.656262 2.716994 27 6 0 1.172894 9.351443 1.950666 28 6 0 1.282676 9.839086 0.654171 29 6 0 0.303063 10.634162 0.071253 30 6 0 -0.828337 10.945289 0.824699 31 6 0 -0.935049 10.454799 2.118281 32 1 0 4.029092 11.701471 6.112245 33 1 0 0.927657 12.472407 3.437157 34 1 0 0.970509 8.020397 5.319412 35 1 0 -2.232134 8.912881 4.099807 36 1 0 -2.760875 7.040490 8.951667 37 1 0 -1.044528 6.792915 10.491564 38 1 0 0.627805 5.801760 12.004463 39 1 0 3.213465 5.035893 8.648568 40 1 0 1.517193 6.007547 7.126910 41 1 0 1.961729 8.746264 2.376164 42 1 0 0.430533 10.997071 -0.941721 43 1 0 -1.628046 11.560458 0.428162 44 1 0 -0.947748 11.055638 4.844427 45 1 0 -0.267949 10.057063 6.144890 46 1 0 -0.445325 6.472898 3.614393 47 1 0 -2.224068 6.439214 3.585713 48 1 0 -1.331743 7.377357 2.372012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879855 0.000000 3 F 8.770056 5.441038 0.000000 4 O 4.688289 4.251932 4.809188 0.000000 5 N 5.462370 3.918496 5.561213 2.830953 0.000000 6 N 5.937747 5.227120 6.203379 3.089356 1.361510 7 N 7.661449 5.390149 5.455027 4.402033 2.199445 8 N 2.571473 5.244157 7.479038 2.801508 4.349442 9 N 9.370244 12.658260 13.227207 9.027616 10.069667 10 C 7.227368 5.897197 6.092249 4.007978 2.089594 11 C 6.634531 4.079039 5.075897 3.728636 1.354043 12 C 4.103916 3.020262 5.819077 2.432564 1.447588 13 C 4.056770 2.885970 4.897128 1.409514 2.494330 14 C 2.865680 2.999739 5.918010 2.450561 3.857560 15 C 3.750572 3.836551 5.662969 2.943953 5.055412 16 C 1.756591 4.204998 7.212714 2.962965 4.263500 17 C 1.730817 6.303215 9.593519 5.025963 5.908342 18 C 2.560893 6.323426 8.852955 4.119387 5.307228 19 C 8.225940 11.556152 12.337856 8.008288 9.085441 20 C 4.004813 7.606445 9.555082 4.788710 5.992649 21 C 4.727915 8.694589 10.907211 6.117027 6.990952 22 C 6.104902 9.921227 11.706301 6.998898 7.887912 23 C 6.797950 10.195707 11.296396 6.795951 7.921467 24 C 6.322002 9.287434 9.994273 5.626612 7.050760 25 C 5.003286 7.967784 9.055101 4.492290 6.037975 26 C 5.283450 2.385095 3.633803 2.362469 3.012888 27 C 6.462725 3.638606 2.354645 2.655195 3.630822 28 C 7.630711 4.093359 1.347682 4.043792 4.643130 29 C 7.860718 3.630360 2.357352 4.957527 5.125915 30 C 6.926930 2.354123 3.618428 4.807050 4.706601 31 C 5.601165 1.365814 4.075486 3.690758 3.689424 32 H 8.009153 6.971815 6.749065 4.737919 3.131889 33 H 6.826901 3.477508 4.797378 4.195595 2.140254 34 H 4.205335 4.795783 5.764690 0.975170 3.136344 35 H 2.856102 2.271737 6.244204 3.368027 4.148226 36 H 2.466259 7.212989 10.672061 6.088417 6.831487 37 H 4.450951 8.699843 11.428544 6.623371 7.253725 38 H 6.803793 10.781076 12.750663 8.022619 8.739766 39 H 7.145848 9.730460 9.837006 5.803134 7.367711 40 H 4.941579 7.352862 8.052243 3.632476 5.536140 41 H 6.618508 4.526460 2.595395 2.259333 3.732233 42 H 8.895616 4.519967 2.594676 6.000055 6.088619 43 H 7.349047 2.557792 4.521073 5.772895 5.439212 44 H 4.167459 2.314144 6.122556 3.368844 2.081851 45 H 3.513454 3.835954 6.769382 2.742340 2.044178 46 H 4.243237 4.670768 5.554845 2.587309 5.147973 47 H 3.508459 4.416843 6.638860 3.932351 5.968315 48 H 4.642005 3.515296 4.934548 3.329073 5.260220 6 7 8 9 10 6 N 0.000000 7 N 2.274083 0.000000 8 N 4.400334 6.381256 0.000000 9 N 9.041853 11.101828 7.632711 0.000000 10 C 1.324951 1.364474 5.681554 9.778327 0.000000 11 C 2.218329 1.322042 5.631666 11.218123 2.092834 12 C 2.439123 3.611528 3.355802 9.984770 3.477434 13 C 3.309840 4.370865 2.977463 10.000364 4.271812 14 C 4.620446 5.881504 2.483632 10.054024 5.720283 15 C 5.736401 6.879424 3.187239 10.377421 6.745665 16 C 4.701388 6.415939 1.304004 8.896279 5.965001 17 C 5.992470 8.030466 2.312968 7.766829 7.316119 18 C 5.184886 7.322055 1.384684 6.863668 6.487798 19 C 8.122047 10.245739 6.502228 1.147266 8.946484 20 C 5.539197 7.783238 2.467913 5.391164 6.752581 21 C 6.451479 8.723307 3.743033 4.826730 7.627399 22 C 7.159415 9.419929 4.888944 3.502135 8.219019 23 C 7.071178 9.269496 5.102231 2.579889 8.021921 24 C 6.241322 8.382860 4.256246 3.504968 7.185284 25 C 5.423305 7.600393 2.872474 4.830226 6.509449 26 C 4.052698 4.314260 4.447780 11.352869 4.643854 27 C 4.412330 4.342542 5.230818 11.550073 4.723934 28 C 5.496009 4.907218 6.584804 12.875012 5.570458 29 C 6.193669 5.413372 7.247001 13.950288 6.271690 30 C 5.943983 5.386900 6.708074 13.796858 6.211432 31 C 4.942310 4.860550 5.369547 12.562330 5.449476 32 H 2.102464 2.154227 6.297339 9.452178 1.081201 33 H 3.245705 2.151329 6.126673 12.171517 3.153520 34 H 3.127987 4.857393 1.998562 8.149799 4.222689 35 H 5.117766 6.155829 3.325725 10.950017 6.167628 36 H 6.857211 8.925898 3.354492 7.718988 8.169824 37 H 6.833044 9.073744 4.083408 5.631723 8.043483 38 H 7.992642 10.240946 5.848770 3.483178 9.024740 39 H 6.492124 8.499974 4.894205 3.489130 7.301517 40 H 5.014001 7.068157 2.519979 5.645631 6.067907 41 H 4.188574 4.364951 4.991695 10.761346 4.492199 42 H 7.135106 6.127472 8.322822 14.955875 7.088743 43 H 6.738780 6.086626 7.455400 14.694372 6.992914 44 H 3.270314 3.998559 4.070379 10.914320 4.141278 45 H 2.511274 4.206442 2.734212 9.151195 3.753423 46 H 5.601785 6.859506 3.001033 9.648143 6.584291 47 H 6.637865 7.884286 3.486703 10.565466 7.714623 48 H 6.085547 6.882119 4.191048 11.335462 6.948354 11 12 13 14 15 11 C 0.000000 12 C 2.536550 0.000000 13 C 3.344059 1.559674 0.000000 14 C 4.788777 2.562872 1.573752 0.000000 15 C 5.857001 3.935034 2.566856 1.540502 0.000000 16 C 5.447625 2.972598 2.530495 1.507859 2.492867 17 C 7.216516 4.778834 4.831925 3.933297 4.709890 18 C 6.645565 4.363264 4.280287 3.684643 4.376013 19 C 10.274669 8.922816 8.931504 8.938216 9.292028 20 C 7.329480 5.327901 5.286162 4.945373 5.504920 21 C 8.330884 6.375009 6.536223 6.164765 6.803080 22 C 9.190692 7.448191 7.599846 7.362247 7.917188 23 C 9.165546 7.633909 7.631247 7.559519 7.962362 24 C 8.260395 6.781766 6.591357 6.605601 6.890286 25 C 7.299459 5.587676 5.337139 5.242238 5.579477 26 C 3.241469 2.518622 1.529007 2.550720 3.022585 27 C 3.590261 3.578581 2.542972 3.648740 3.703505 28 C 4.242483 4.713508 3.818639 4.800823 4.715587 29 C 4.586931 5.070950 4.361079 5.152939 5.163487 30 C 4.313619 4.386122 3.855848 4.442146 4.696849 31 C 3.651282 3.109034 2.564821 3.134992 3.654742 32 H 3.135661 4.463977 5.200619 6.622023 7.590667 33 H 1.080830 2.870736 3.528585 4.854078 5.865893 34 H 4.252380 2.622907 1.934085 2.546116 3.142912 35 H 4.939618 2.772853 2.176670 1.092943 2.162269 36 H 8.141185 5.737002 5.891203 4.971368 5.711984 37 H 8.596042 6.534634 6.830746 6.333161 7.084348 38 H 10.036114 8.311787 8.563405 8.295783 8.898877 39 H 8.486998 7.233407 6.927450 7.077368 7.226307 40 H 6.735908 5.097270 4.615066 4.611645 4.800384 41 H 3.852658 3.819447 2.737542 3.894732 3.851682 42 H 5.411285 6.115201 5.444178 6.206001 6.134199 43 H 4.987444 5.061926 4.699816 5.109175 5.407992 44 H 2.767175 1.091320 2.192011 2.838439 4.257336 45 H 3.326375 1.090514 2.183681 2.748227 4.188985 46 H 5.994676 4.214211 2.773739 2.167387 1.091786 47 H 6.826251 4.735426 3.521857 2.179445 1.093205 48 H 5.830780 4.256754 2.826611 2.177086 1.092715 16 17 18 19 20 16 C 0.000000 17 C 2.447329 0.000000 18 C 2.238824 1.373259 0.000000 19 C 7.758314 6.633375 5.716424 0.000000 20 C 3.605523 2.542374 1.472636 4.243911 0.000000 21 C 4.739238 3.041228 2.510099 3.727991 1.405640 22 C 5.995680 4.421761 3.784063 2.459660 2.430479 23 C 6.342808 5.225414 4.283822 1.432627 2.811288 24 C 5.550058 4.956013 3.771797 2.459903 2.429696 25 C 4.163710 3.772681 2.491703 3.729728 1.405468 26 C 3.878441 6.266388 5.777300 10.312003 6.781434 27 C 4.905844 7.281563 6.601400 10.573689 7.416378 28 C 6.163232 8.575762 7.958033 11.918586 8.802192 29 C 6.604533 9.019576 8.590016 12.954570 9.584799 30 C 5.884203 8.227426 7.980018 12.750959 9.109492 31 C 4.532376 6.857035 6.615795 11.496129 7.768063 32 H 6.746660 7.908925 6.991965 8.714683 7.041552 33 H 5.725835 7.640514 7.200007 11.199297 8.033684 34 H 2.516086 4.262281 3.236900 7.105835 3.819111 35 H 2.123180 4.279825 4.343996 9.820802 5.712848 36 H 3.506962 1.079810 2.212302 6.625058 2.940762 37 H 4.847781 2.752436 2.734207 4.594094 2.163158 38 H 6.886198 5.086816 4.658849 2.678428 3.413924 39 H 6.188579 5.894561 4.640804 2.679714 3.412753 40 H 3.777621 4.039638 2.688935 4.603914 2.153022 41 H 4.936133 7.197813 6.342322 9.827938 6.971646 42 H 7.671036 10.088423 9.669062 13.975687 10.658115 43 H 6.517319 8.770299 8.665926 13.630487 9.870431 44 H 3.389359 5.131040 4.987279 9.837107 6.092760 45 H 2.556607 3.909133 3.502706 8.074854 4.430693 46 H 2.771514 4.832360 4.215682 8.599430 5.109330 47 H 2.706254 4.530407 4.430653 9.471737 5.615405 48 H 3.444767 5.741030 5.428939 10.265972 6.549244 21 22 23 24 25 21 C 0.000000 22 C 1.387815 0.000000 23 C 2.417981 1.405366 0.000000 24 C 2.791981 2.428914 1.404594 0.000000 25 C 2.418344 2.794195 2.419382 1.388802 0.000000 26 C 8.054766 9.094846 9.051100 7.938675 6.729374 27 C 8.746876 9.654043 9.411937 8.188177 7.105092 28 C 10.133397 11.042382 10.779959 9.537771 8.477709 29 C 10.877899 11.886804 11.753020 10.567290 9.425755 30 C 10.337539 11.445958 11.474684 10.382954 9.152890 31 C 8.973955 10.105317 10.191826 9.148858 7.887260 32 H 7.822694 8.242093 7.936121 7.155067 6.677347 33 H 9.066417 10.011112 10.040521 9.114952 8.073094 34 H 5.148083 6.027303 5.859543 4.730474 3.553052 35 H 6.822001 8.091540 8.418694 7.551694 6.174994 36 H 2.938739 4.263226 5.288833 5.295048 4.295252 37 H 1.085054 2.136648 3.396226 3.876740 3.405827 38 H 2.150609 1.084453 2.158817 3.410470 3.878607 39 H 3.876567 3.410963 2.158572 1.084598 2.150264 40 H 3.399243 3.877825 3.402450 2.146601 1.083648 41 H 8.320205 9.112503 8.737662 7.461295 6.480249 42 H 11.956815 12.954973 12.793825 11.589078 10.469169 43 H 11.050178 12.211231 12.325317 11.281505 10.018641 44 H 7.059042 8.210588 8.519761 7.737445 6.506960 45 H 5.378986 6.473553 6.765730 6.036760 4.849251 46 H 6.472139 7.457515 7.333055 6.166249 4.935811 47 H 6.823291 7.977875 8.127315 7.149471 5.836076 48 H 7.862091 8.962976 8.959098 7.836122 6.553857 26 27 28 29 30 26 C 0.000000 27 C 1.398153 0.000000 28 C 2.413144 1.389513 0.000000 29 C 2.832562 2.436015 1.389814 0.000000 30 C 2.450132 2.795187 2.389381 1.394470 0.000000 31 C 1.398011 2.385144 2.727825 2.399045 1.387560 32 H 5.620719 5.567696 6.387633 7.177467 7.219735 33 H 3.038151 3.465576 3.847783 3.885688 3.498649 34 H 3.210493 3.627822 5.016926 5.900884 5.656261 35 H 2.764969 4.050353 5.008408 5.061549 4.102154 36 H 7.319842 8.356378 9.645251 10.058029 9.221159 37 H 8.356276 9.187489 10.557904 11.187228 10.523176 38 H 10.072499 10.675964 12.064741 12.878629 12.392069 39 H 8.159511 8.224950 9.524127 10.648071 10.605191 40 H 5.910255 6.172008 7.525426 8.524200 8.342702 41 H 2.149973 1.081458 2.149565 3.409978 3.876496 42 H 3.915796 3.409559 2.148010 1.083543 2.169717 43 H 3.414686 3.878535 3.389175 2.171311 1.084071 44 H 2.732684 3.971807 4.900309 4.952309 4.023015 45 H 3.465307 4.490595 5.709636 6.127656 5.422860 46 H 3.343420 3.697653 4.804178 5.516344 5.285014 47 H 4.030842 4.763801 5.696518 6.027886 5.465892 48 H 2.684171 3.216792 3.980738 4.309625 3.921446 31 32 33 34 35 31 C 0.000000 32 H 6.492198 0.000000 33 H 3.046285 4.167654 0.000000 34 H 4.450248 4.851167 4.833748 0.000000 35 H 2.826019 7.143465 4.805581 3.541312 0.000000 36 H 7.854063 8.711528 8.574427 5.298747 5.227423 37 H 9.139653 8.307465 9.268808 5.684914 6.838071 38 H 11.037657 9.005197 10.862144 7.051929 8.963365 39 H 9.445601 7.178309 9.364052 5.002139 8.085593 40 H 7.132875 6.305550 7.467011 2.759978 5.626879 41 H 3.372969 5.192836 4.009883 3.189375 4.537311 42 H 3.394479 7.950110 4.647399 6.953700 6.070473 43 H 2.135236 8.020717 4.051830 6.573345 4.566790 44 H 2.791601 5.176234 2.739486 3.621879 2.606821 45 H 4.100828 4.601055 3.820363 2.522539 3.057701 46 H 4.281789 7.321042 6.157159 2.703040 3.062977 47 H 4.465406 8.554340 6.808441 3.963733 2.526536 48 H 3.113262 7.837465 5.674413 3.794869 2.480688 36 37 38 39 40 36 H 0.000000 37 H 2.319144 0.000000 38 H 4.726222 2.463321 0.000000 39 H 6.308964 4.961277 4.305139 0.000000 40 H 4.764302 4.301176 4.962245 2.477276 0.000000 41 H 8.273445 8.872028 10.156457 7.394374 5.501616 42 H 11.122892 12.270727 13.951124 11.629875 9.548769 43 H 9.714090 11.150876 13.124871 11.557910 9.252059 44 H 6.023143 7.076039 9.019518 8.247697 6.063735 45 H 4.815848 5.491021 7.296889 6.603091 4.533176 46 H 5.845547 6.910639 8.485005 6.387069 4.050408 47 H 5.426155 7.014785 8.911503 7.560991 5.169473 48 H 6.741495 8.145624 9.955222 8.095463 5.709805 41 42 43 44 45 41 H 0.000000 42 H 4.291742 0.000000 43 H 4.959928 2.536086 0.000000 44 H 4.459886 5.948327 4.496782 0.000000 45 H 4.570882 7.182725 6.065562 1.774959 0.000000 46 H 3.534871 6.480235 6.118347 4.771469 4.391027 47 H 4.930151 6.951160 6.045868 4.952244 4.844030 48 H 3.566635 5.214285 4.622195 4.448600 4.748378 46 47 48 46 H 0.000000 47 H 1.779293 0.000000 48 H 1.774061 1.774662 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319443 0.0727474 0.0650966 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.5207112729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.4620754541 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000294 0.000291 -0.000473 Rot= 1.000000 -0.000003 0.000005 -0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48119192 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000627721 -0.000216739 -0.000072767 2 9 0.000080245 0.000071325 -0.000043044 3 9 -0.000011654 0.000028161 -0.000072760 4 8 -0.000277317 0.000007633 0.000275525 5 7 0.000141695 -0.000066307 0.000329741 6 7 -0.000377259 0.000091556 -0.000426647 7 7 -0.000224907 -0.000109136 -0.000076340 8 7 0.000038954 0.000100581 -0.000034489 9 7 0.027162920 -0.015898932 0.024670892 10 6 0.000289764 -0.000064191 0.000303453 11 6 -0.000131025 0.000050267 -0.000054255 12 6 -0.000015103 0.000304120 0.000463291 13 6 -0.000085539 -0.000114081 -0.000646668 14 6 -0.000073620 0.000079794 -0.000032428 15 6 0.000029788 0.000122757 0.000112986 16 6 -0.000342485 0.000110142 0.000074341 17 6 -0.000173913 0.000208270 -0.000479858 18 6 -0.000060074 -0.000282125 0.000597349 19 6 -0.026777941 0.015669847 -0.024091938 20 6 0.000318197 -0.000054217 -0.000186728 21 6 -0.000254090 0.000145817 -0.000248134 22 6 0.000261817 -0.000078143 -0.000211172 23 6 -0.000302805 0.000185115 -0.000732583 24 6 -0.000173823 -0.000020000 0.000268308 25 6 -0.000224952 0.000229599 -0.000013121 26 6 0.000031955 -0.000298827 0.000320343 27 6 -0.000171501 0.000047294 0.000199831 28 6 0.000047362 -0.000032735 -0.000043532 29 6 0.000045343 -0.000023595 0.000138039 30 6 -0.000287050 0.000129507 0.000115367 31 6 -0.000076237 -0.000037829 -0.000012882 32 1 0.000000064 0.000019453 -0.000059164 33 1 0.000147543 0.000096408 -0.000023581 34 1 0.000070520 -0.000186967 -0.000072394 35 1 0.000261968 0.000031619 -0.000053195 36 1 0.000012800 0.000071196 -0.000008643 37 1 0.000073592 -0.000070213 0.000121530 38 1 -0.000001893 -0.000003213 0.000075225 39 1 0.000020379 -0.000010508 0.000090166 40 1 -0.000005760 -0.000046320 0.000068957 41 1 0.000070610 0.000052882 -0.000106752 42 1 0.000055512 -0.000050988 -0.000077291 43 1 0.000096601 -0.000019185 -0.000084518 44 1 0.000024796 -0.000156385 -0.000034469 45 1 0.000168331 0.000240686 -0.000066789 46 1 -0.000096947 -0.000030897 -0.000130833 47 1 0.000030668 -0.000120550 -0.000052595 48 1 0.000036748 -0.000101945 0.000024223 ------------------------------------------------------------------- Cartesian Forces: Max 0.027162920 RMS 0.004675160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039990705 RMS 0.002483008 Search for a local minimum. Step number 96 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 55 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314025 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31948 -0.00059 0.00000 -0.00074 -0.00074 3.31874 R2 3.27077 -0.00030 0.00000 -0.00038 -0.00038 3.27039 R3 2.58101 -0.00007 0.00000 -0.00009 -0.00009 2.58093 R4 2.54675 0.00002 0.00000 0.00003 0.00003 2.54678 R5 2.66359 -0.00003 0.00000 -0.00004 -0.00004 2.66355 R6 1.84280 -0.00000 0.00000 -0.00000 -0.00000 1.84280 R7 2.57288 -0.00035 0.00000 -0.00044 -0.00044 2.57245 R8 2.55877 0.00008 0.00000 0.00011 0.00011 2.55888 R9 2.73555 -0.00012 0.00000 -0.00015 -0.00015 2.73539 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50379 R11 2.57848 0.00007 0.00000 0.00009 0.00009 2.57857 R12 2.49830 -0.00008 0.00000 -0.00010 -0.00010 2.49819 R13 2.46421 0.00010 0.00000 0.00012 0.00012 2.46433 R14 2.61667 0.00017 0.00000 0.00021 0.00021 2.61688 R15 2.16802 0.03999 0.00000 0.05000 0.05000 2.21802 R16 2.04317 -0.00003 0.00000 -0.00003 -0.00003 2.04314 R17 2.04247 -0.00003 0.00000 -0.00004 -0.00004 2.04243 R18 2.94736 0.00054 0.00000 0.00067 0.00067 2.94803 R19 2.06230 -0.00010 0.00000 -0.00013 -0.00013 2.06217 R20 2.06077 -0.00016 0.00000 -0.00020 -0.00020 2.06057 R21 2.97396 -0.00036 0.00000 -0.00045 -0.00045 2.97351 R22 2.88940 -0.00037 0.00000 -0.00046 -0.00046 2.88895 R23 2.91113 0.00013 0.00000 0.00016 0.00016 2.91129 R24 2.84944 -0.00014 0.00000 -0.00017 -0.00017 2.84927 R25 2.06536 -0.00018 0.00000 -0.00022 -0.00022 2.06514 R26 2.06318 -0.00009 0.00000 -0.00011 -0.00011 2.06307 R27 2.06586 0.00004 0.00000 0.00005 0.00005 2.06590 R28 2.06493 -0.00005 0.00000 -0.00007 -0.00007 2.06487 R29 2.59508 0.00001 0.00000 0.00001 0.00001 2.59509 R30 2.04055 -0.00003 0.00000 -0.00003 -0.00003 2.04051 R31 2.78288 -0.00007 0.00000 -0.00009 -0.00009 2.78279 R32 2.70727 0.00071 0.00000 0.00089 0.00089 2.70816 R33 2.65627 -0.00011 0.00000 -0.00013 -0.00013 2.65614 R34 2.65595 -0.00019 0.00000 -0.00024 -0.00024 2.65571 R35 2.62259 0.00009 0.00000 0.00012 0.00012 2.62271 R36 2.05046 -0.00004 0.00000 -0.00005 -0.00005 2.05040 R37 2.65576 -0.00020 0.00000 -0.00025 -0.00025 2.65551 R38 2.04932 0.00007 0.00000 0.00009 0.00009 2.04941 R39 2.65430 -0.00033 0.00000 -0.00041 -0.00041 2.65388 R40 2.62446 0.00014 0.00000 0.00017 0.00017 2.62463 R41 2.04959 -0.00001 0.00000 -0.00001 -0.00001 2.04958 R42 2.04780 -0.00007 0.00000 -0.00009 -0.00009 2.04771 R43 2.64213 -0.00006 0.00000 -0.00008 -0.00008 2.64205 R44 2.64186 0.00016 0.00000 0.00021 0.00021 2.64206 R45 2.62580 0.00003 0.00000 0.00004 0.00004 2.62584 R46 2.04366 -0.00002 0.00000 -0.00003 -0.00003 2.04363 R47 2.62637 -0.00008 0.00000 -0.00010 -0.00010 2.62627 R48 2.63517 0.00007 0.00000 0.00008 0.00008 2.63525 R49 2.04760 0.00006 0.00000 0.00008 0.00008 2.04768 R50 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R51 2.04860 -0.00005 0.00000 -0.00006 -0.00006 2.04853 A1 1.55568 0.00013 0.00000 0.00017 0.00017 1.55585 A2 1.86722 0.00028 0.00000 0.00035 0.00035 1.86757 A3 1.91202 0.00003 0.00000 0.00004 0.00004 1.91206 A4 2.10297 -0.00022 0.00000 -0.00027 -0.00027 2.10270 A5 2.26404 0.00018 0.00000 0.00022 0.00022 2.26426 A6 1.78224 0.00018 0.00000 0.00022 0.00022 1.78246 A7 1.78598 0.00013 0.00000 0.00016 0.00016 1.78614 A8 1.96727 0.00003 0.00000 0.00004 0.00004 1.96731 A9 2.01511 -0.00023 0.00000 -0.00028 -0.00028 2.01482 A10 2.12011 0.00017 0.00000 0.00021 0.00021 2.12032 A11 2.14794 0.00006 0.00000 0.00008 0.00008 2.14801 A12 1.92934 -0.00011 0.00000 -0.00014 -0.00014 1.92920 A13 2.14062 0.00023 0.00000 0.00029 0.00029 2.14091 A14 2.21322 -0.00012 0.00000 -0.00015 -0.00015 2.21307 A15 1.95526 -0.00002 0.00000 -0.00003 -0.00003 1.95523 A16 1.90876 0.00010 0.00000 0.00012 0.00012 1.90889 A17 1.85786 -0.00017 0.00000 -0.00021 -0.00021 1.85765 A18 1.92519 -0.00011 0.00000 -0.00013 -0.00013 1.92506 A19 1.91462 0.00020 0.00000 0.00025 0.00025 1.91486 A20 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A21 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A22 1.92574 -0.00018 0.00000 -0.00023 -0.00023 1.92551 A23 1.86664 0.00017 0.00000 0.00022 0.00022 1.86686 A24 1.91554 0.00022 0.00000 0.00027 0.00027 1.91581 A25 1.90689 -0.00007 0.00000 -0.00008 -0.00008 1.90681 A26 1.92997 -0.00014 0.00000 -0.00018 -0.00018 1.92979 A27 1.93760 0.00008 0.00000 0.00010 0.00010 1.93770 A28 1.92656 -0.00011 0.00000 -0.00013 -0.00013 1.92643 A29 1.88607 -0.00007 0.00000 -0.00009 -0.00009 1.88598 A30 1.91498 0.00001 0.00000 0.00002 0.00002 1.91500 A31 1.90600 0.00000 0.00000 0.00000 0.00000 1.90600 A32 1.89173 0.00008 0.00000 0.00010 0.00010 1.89183 A33 1.91415 0.00015 0.00000 0.00018 0.00018 1.91434 A34 1.92928 0.00014 0.00000 0.00017 0.00017 1.92945 A35 1.92653 0.00007 0.00000 0.00009 0.00009 1.92662 A36 1.90313 -0.00014 0.00000 -0.00018 -0.00018 1.90296 A37 1.89553 -0.00013 0.00000 -0.00017 -0.00017 1.89536 A38 1.89466 -0.00009 0.00000 -0.00011 -0.00011 1.89455 A39 1.98087 -0.00001 0.00000 -0.00001 -0.00001 1.98087 A40 2.13950 -0.00013 0.00000 -0.00016 -0.00016 2.13934 A41 2.16278 0.00014 0.00000 0.00017 0.00017 2.16295 A42 1.93124 0.00009 0.00000 0.00012 0.00012 1.93136 A43 2.11046 -0.00007 0.00000 -0.00008 -0.00008 2.11038 A44 2.24113 -0.00003 0.00000 -0.00003 -0.00003 2.24110 A45 1.98961 -0.00025 0.00000 -0.00031 -0.00031 1.98930 A46 2.08464 -0.00011 0.00000 -0.00014 -0.00014 2.08450 A47 2.20887 0.00036 0.00000 0.00046 0.00046 2.20932 A48 2.11859 -0.00002 0.00000 -0.00002 -0.00002 2.11856 A49 2.09296 0.00007 0.00000 0.00008 0.00008 2.09304 A50 2.07164 -0.00005 0.00000 -0.00006 -0.00006 2.07158 A51 2.11063 -0.00008 0.00000 -0.00010 -0.00010 2.11053 A52 2.09473 0.00020 0.00000 0.00025 0.00025 2.09498 A53 2.07762 -0.00011 0.00000 -0.00014 -0.00014 2.07748 A54 2.09296 0.00015 0.00000 0.00018 0.00018 2.09315 A55 2.10133 -0.00006 0.00000 -0.00008 -0.00008 2.10125 A56 2.08885 -0.00008 0.00000 -0.00011 -0.00011 2.08875 A57 2.09700 -0.00013 0.00000 -0.00016 -0.00016 2.09684 A58 2.09829 0.00024 0.00000 0.00030 0.00030 2.09859 A59 2.08789 -0.00011 0.00000 -0.00014 -0.00014 2.08775 A60 2.09471 0.00007 0.00000 0.00008 0.00008 2.09479 A61 2.08939 -0.00013 0.00000 -0.00016 -0.00016 2.08923 A62 2.09909 0.00006 0.00000 0.00008 0.00008 2.09916 A63 2.10847 0.00003 0.00000 0.00003 0.00003 2.10850 A64 2.08036 0.00001 0.00000 0.00001 0.00001 2.08038 A65 2.09434 -0.00004 0.00000 -0.00005 -0.00005 2.09429 A66 2.10421 0.00013 0.00000 0.00016 0.00016 2.10437 A67 2.13498 -0.00011 0.00000 -0.00013 -0.00013 2.13484 A68 2.04344 -0.00002 0.00000 -0.00002 -0.00002 2.04341 A69 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A70 2.08904 0.00013 0.00000 0.00017 0.00017 2.08921 A71 2.10118 -0.00013 0.00000 -0.00017 -0.00017 2.10101 A72 2.07134 0.00010 0.00000 0.00012 0.00012 2.07146 A73 2.07485 -0.00010 0.00000 -0.00012 -0.00012 2.07473 A74 2.13699 0.00000 0.00000 0.00000 0.00000 2.13699 A75 2.06338 0.00009 0.00000 0.00011 0.00011 2.06348 A76 2.09531 -0.00012 0.00000 -0.00015 -0.00015 2.09515 A77 2.12450 0.00004 0.00000 0.00004 0.00004 2.12454 A78 2.07973 -0.00011 0.00000 -0.00013 -0.00013 2.07960 A79 2.12645 -0.00007 0.00000 -0.00009 -0.00009 2.12636 A80 2.07701 0.00017 0.00000 0.00022 0.00022 2.07723 A81 2.08215 0.00004 0.00000 0.00005 0.00005 2.08220 A82 2.05105 -0.00007 0.00000 -0.00009 -0.00009 2.05095 A83 2.14995 0.00004 0.00000 0.00005 0.00005 2.14999 A84 3.13874 0.00011 0.00000 0.00014 0.00014 3.13888 A85 3.14467 -0.00001 0.00000 -0.00001 -0.00001 3.14466 D1 -0.00102 0.00002 0.00000 0.00003 0.00003 -0.00099 D2 3.13262 0.00003 0.00000 0.00004 0.00004 3.13265 D3 0.00837 -0.00003 0.00000 -0.00004 -0.00004 0.00833 D4 -3.10707 -0.00004 0.00000 -0.00005 -0.00005 -3.10712 D5 1.15913 0.00013 0.00000 0.00016 0.00016 1.15930 D6 -0.95579 -0.00002 0.00000 -0.00003 -0.00003 -0.95582 D7 -3.05581 0.00015 0.00000 0.00019 0.00019 -3.05562 D8 0.01076 -0.00000 0.00000 -0.00000 -0.00000 0.01076 D9 3.06362 -0.00002 0.00000 -0.00002 -0.00002 3.06360 D10 -0.01327 0.00001 0.00000 0.00002 0.00002 -0.01325 D11 3.12880 -0.00001 0.00000 -0.00002 -0.00002 3.12878 D12 -3.05542 0.00006 0.00000 0.00007 0.00007 -3.05535 D13 0.08665 0.00003 0.00000 0.00004 0.00004 0.08669 D14 -1.59182 -0.00002 0.00000 -0.00003 -0.00003 -1.59185 D15 2.55133 0.00006 0.00000 0.00007 0.00007 2.55140 D16 0.50094 0.00010 0.00000 0.00012 0.00012 0.50107 D17 1.44099 -0.00005 0.00000 -0.00006 -0.00006 1.44092 D18 -0.69905 0.00003 0.00000 0.00004 0.00004 -0.69901 D19 -2.74943 0.00007 0.00000 0.00009 0.00009 -2.74935 D20 -0.00526 -0.00001 0.00000 -0.00001 -0.00001 -0.00526 D21 3.12837 0.00002 0.00000 0.00003 0.00003 3.12839 D22 -0.00232 0.00001 0.00000 0.00002 0.00002 -0.00231 D23 -3.13580 -0.00002 0.00000 -0.00002 -0.00002 -3.13583 D24 0.00923 -0.00002 0.00000 -0.00002 -0.00002 0.00921 D25 -3.13286 0.00001 0.00000 0.00001 0.00001 -3.13284 D26 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00668 D27 -3.14019 -0.00001 0.00000 -0.00001 -0.00001 -3.14020 D28 0.01351 -0.00003 0.00000 -0.00003 -0.00003 0.01348 D29 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D30 0.89897 0.00007 0.00000 0.00009 0.00009 0.89906 D31 3.02001 -0.00002 0.00000 -0.00003 -0.00003 3.01998 D32 -1.14430 -0.00010 0.00000 -0.00013 -0.00013 -1.14442 D33 3.02965 0.00010 0.00000 0.00013 0.00013 3.02978 D34 -1.13250 0.00002 0.00000 0.00002 0.00002 -1.13248 D35 0.98638 -0.00007 0.00000 -0.00008 -0.00008 0.98630 D36 -1.16030 0.00016 0.00000 0.00021 0.00021 -1.16009 D37 0.96074 0.00008 0.00000 0.00009 0.00009 0.96083 D38 3.07962 -0.00001 0.00000 -0.00001 -0.00001 3.07961 D39 -1.01929 0.00002 0.00000 0.00003 0.00003 -1.01926 D40 1.10820 0.00002 0.00000 0.00003 0.00003 1.10823 D41 -3.10904 0.00002 0.00000 0.00002 0.00002 -3.10902 D42 -3.13596 0.00000 0.00000 0.00000 0.00000 -3.13596 D43 -1.00848 0.00000 0.00000 0.00000 0.00000 -1.00848 D44 1.05747 -0.00000 0.00000 -0.00000 -0.00000 1.05746 D45 1.04225 0.00003 0.00000 0.00004 0.00004 1.04230 D46 -3.11345 0.00003 0.00000 0.00004 0.00004 -3.11340 D47 -1.04750 0.00003 0.00000 0.00004 0.00004 -1.04747 D48 -0.03594 -0.00007 0.00000 -0.00009 -0.00009 -0.03603 D49 -3.14033 -0.00007 0.00000 -0.00009 -0.00009 -3.14042 D50 2.03983 -0.00001 0.00000 -0.00001 -0.00001 2.03982 D51 -1.06456 -0.00001 0.00000 -0.00001 -0.00001 -1.06457 D52 -2.13325 0.00013 0.00000 0.00016 0.00016 -2.13309 D53 1.04555 0.00013 0.00000 0.00016 0.00016 1.04571 D54 0.99905 -0.00003 0.00000 -0.00004 -0.00004 0.99902 D55 3.09801 -0.00002 0.00000 -0.00003 -0.00003 3.09798 D56 -1.08876 -0.00000 0.00000 -0.00000 -0.00000 -1.08877 D57 -1.13517 0.00004 0.00000 0.00005 0.00005 -1.13512 D58 0.96379 0.00005 0.00000 0.00006 0.00006 0.96384 D59 3.06019 0.00007 0.00000 0.00009 0.00009 3.06028 D60 3.07688 -0.00006 0.00000 -0.00008 -0.00008 3.07680 D61 -1.10735 -0.00006 0.00000 -0.00007 -0.00007 -1.10742 D62 0.98906 -0.00004 0.00000 -0.00005 -0.00005 0.98901 D63 2.35313 -0.00002 0.00000 -0.00003 -0.00003 2.35310 D64 -0.79726 -0.00001 0.00000 -0.00002 -0.00002 -0.79727 D65 -1.78928 0.00002 0.00000 0.00002 0.00002 -1.78925 D66 1.34352 0.00003 0.00000 0.00003 0.00003 1.34356 D67 0.29065 0.00008 0.00000 0.00009 0.00009 0.29075 D68 -2.85973 0.00008 0.00000 0.00010 0.00010 -2.85963 D69 -0.01398 0.00004 0.00000 0.00005 0.00005 -0.01393 D70 3.13980 0.00001 0.00000 0.00002 0.00002 3.13981 D71 3.09898 0.00005 0.00000 0.00006 0.00006 3.09904 D72 -0.03042 0.00002 0.00000 0.00003 0.00003 -0.03039 D73 2.87435 0.00000 0.00000 0.00000 0.00000 2.87435 D74 -0.26728 -0.00001 0.00000 -0.00001 -0.00001 -0.26729 D75 -0.28003 0.00003 0.00000 0.00003 0.00003 -0.27999 D76 2.86153 0.00002 0.00000 0.00002 0.00002 2.86155 D77 3.12901 -0.00001 0.00000 -0.00001 -0.00001 3.12900 D78 -0.03434 -0.00001 0.00000 -0.00001 -0.00001 -0.03435 D79 -0.01254 0.00000 0.00000 0.00000 0.00000 -0.01254 D80 3.10729 0.00000 0.00000 0.00001 0.00001 3.10729 D81 -3.13287 0.00002 0.00000 0.00003 0.00003 -3.13284 D82 0.00364 -0.00001 0.00000 -0.00001 -0.00001 0.00363 D83 0.00868 0.00002 0.00000 0.00002 0.00002 0.00870 D84 -3.13799 -0.00002 0.00000 -0.00002 -0.00002 -3.13801 D85 0.00712 -0.00001 0.00000 -0.00002 -0.00002 0.00711 D86 3.13834 -0.00001 0.00000 -0.00001 -0.00001 3.13833 D87 -3.11292 -0.00002 0.00000 -0.00002 -0.00002 -3.11294 D88 0.01830 -0.00001 0.00000 -0.00002 -0.00002 0.01828 D89 3.14154 -0.00001 0.00000 -0.00001 -0.00001 3.14153 D90 0.00231 0.00001 0.00000 0.00001 0.00001 0.00232 D91 0.01025 -0.00001 0.00000 -0.00002 -0.00002 0.01023 D92 -3.12898 0.00000 0.00000 0.00000 0.00000 -3.12898 D93 3.13785 0.00002 0.00000 0.00003 0.00003 3.13788 D94 -0.00124 0.00001 0.00000 0.00001 0.00001 -0.00123 D95 -0.00611 0.00001 0.00000 0.00001 0.00001 -0.00610 D96 3.13799 -0.00001 0.00000 -0.00001 -0.00001 3.13798 D97 0.00053 -0.00002 0.00000 -0.00002 -0.00002 0.00051 D98 -3.13594 0.00001 0.00000 0.00002 0.00002 -3.13592 D99 3.13960 -0.00001 0.00000 -0.00001 -0.00001 3.13960 D100 0.00314 0.00003 0.00000 0.00003 0.00003 0.00317 D101 -3.10596 -0.00003 0.00000 -0.00004 -0.00004 -3.10601 D102 0.02292 -0.00002 0.00000 -0.00003 -0.00003 0.02289 D103 0.00032 -0.00004 0.00000 -0.00005 -0.00005 0.00027 D104 3.12920 -0.00003 0.00000 -0.00003 -0.00003 3.12917 D105 -0.02879 0.00006 0.00000 0.00008 0.00008 -0.02871 D106 3.10361 0.00002 0.00000 0.00003 0.00003 3.10364 D107 -3.13440 0.00006 0.00000 0.00007 0.00007 -3.13433 D108 -0.00200 0.00002 0.00000 0.00003 0.00003 -0.00198 D109 3.14121 0.00003 0.00000 0.00003 0.00003 3.14124 D110 0.00165 0.00002 0.00000 0.00003 0.00003 0.00168 D111 0.01242 0.00001 0.00000 0.00001 0.00001 0.01243 D112 -3.12714 0.00001 0.00000 0.00001 0.00001 -3.12713 D113 -3.14151 0.00001 0.00000 0.00001 0.00001 -3.14150 D114 -0.00254 0.00001 0.00000 0.00002 0.00002 -0.00252 D115 -0.00195 0.00001 0.00000 0.00001 0.00001 -0.00194 D116 3.13702 0.00001 0.00000 0.00002 0.00002 3.13704 D117 0.00029 -0.00002 0.00000 -0.00003 -0.00003 0.00026 D118 -3.14147 -0.00001 0.00000 -0.00002 -0.00002 -3.14149 D119 -3.13864 -0.00003 0.00000 -0.00004 -0.00004 -3.13868 D120 0.00279 -0.00002 0.00000 -0.00003 -0.00003 0.00276 D121 3.13426 -0.00003 0.00000 -0.00003 -0.00003 3.13423 D122 0.00171 0.00001 0.00000 0.00001 0.00001 0.00172 D123 -0.00717 -0.00004 0.00000 -0.00004 -0.00004 -0.00721 D124 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 Item Value Threshold Converged? Maximum Force 0.039991 0.000002 NO RMS Force 0.002483 0.000001 NO Maximum Displacement 0.032162 0.000006 NO RMS Displacement 0.003140 0.000004 NO Predicted change in Energy=-2.470082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.013084 7.926720 6.662443 2 9 0 -2.053149 10.787713 2.829111 3 9 0 2.380970 9.530600 -0.062718 4 8 0 1.079699 8.398042 4.426911 5 7 0 1.115507 11.146347 5.106189 6 7 0 2.107518 10.855401 5.991822 7 7 0 2.784425 12.455426 4.524707 8 7 0 -0.512807 7.355030 6.481600 9 7 0 3.799193 4.314399 12.033749 10 6 0 3.077595 11.668460 5.600187 11 6 0 1.545683 12.092948 4.238735 12 6 0 -0.122712 10.396717 5.118451 13 6 0 -0.071401 9.166565 4.160441 14 6 0 -1.366865 8.292953 4.346244 15 6 0 -1.342379 7.063781 3.417832 16 6 0 -1.496840 7.845067 5.780074 17 6 0 -2.216811 7.249877 8.041886 18 6 0 -0.890753 7.018003 7.770486 19 6 0 3.003052 4.780799 11.308310 20 6 0 0.108168 6.452786 8.693093 21 6 0 -0.126421 6.390975 10.077569 22 6 0 0.815560 5.842722 10.936810 23 6 0 2.027156 5.347790 10.425182 24 6 0 2.276649 5.414816 9.044772 25 6 0 1.325831 5.961209 8.192466 26 6 0 0.043637 9.656355 2.716836 27 6 0 1.172496 9.351580 1.950348 28 6 0 1.282091 9.839298 0.653842 29 6 0 0.302450 10.634410 0.071144 30 6 0 -0.828906 10.945632 0.824696 31 6 0 -0.935413 10.455041 2.118256 32 1 0 4.028976 11.700477 6.112835 33 1 0 0.928717 12.472880 3.436768 34 1 0 0.970025 8.020114 5.319153 35 1 0 -2.232027 8.913109 4.098917 36 1 0 -2.762061 7.041188 8.950237 37 1 0 -1.045359 6.793197 10.491154 38 1 0 0.626885 5.802149 12.004003 39 1 0 3.212743 5.036291 8.648812 40 1 0 1.516613 6.007892 7.126814 41 1 0 1.961468 8.746382 2.375531 42 1 0 0.429916 10.997292 -0.941883 43 1 0 -1.628519 11.560863 0.428154 44 1 0 -0.947762 11.056109 4.844000 45 1 0 -0.268105 10.057925 6.144643 46 1 0 -0.445437 6.472958 3.613524 47 1 0 -2.224038 6.439276 3.584626 48 1 0 -1.331535 7.377447 2.371196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878646 0.000000 3 F 8.769039 5.440995 0.000000 4 O 4.687283 4.251850 4.809653 0.000000 5 N 5.461976 3.918429 5.561441 2.831233 0.000000 6 N 5.936958 5.226708 6.203816 3.089333 1.361280 7 N 7.660953 5.390587 5.455441 4.402047 2.199340 8 N 2.571171 5.243724 7.478980 2.801017 4.349396 9 N 9.397175 12.683810 13.249325 9.051837 10.093005 10 C 7.226713 5.897382 6.092965 4.007967 2.089600 11 C 6.634318 4.079495 5.076005 3.728926 1.354099 12 C 4.103541 3.020023 5.819200 2.432843 1.447509 13 C 4.055950 2.885807 4.897113 1.409492 2.494539 14 C 2.865125 2.999417 5.917515 2.450148 3.857660 15 C 3.750123 3.836594 5.662398 2.943630 5.055601 16 C 1.756200 4.204382 7.212257 2.962327 4.263440 17 C 1.730616 6.302070 9.593013 5.025267 5.908057 18 C 2.560823 6.322899 8.853045 4.119063 5.307238 19 C 8.226469 11.556167 12.338876 8.008582 9.085666 20 C 4.004777 7.605864 9.555250 4.788341 5.992506 21 C 4.728046 8.693890 10.907322 6.116615 6.990748 22 C 6.105061 9.920545 11.706433 6.998444 7.887620 23 C 6.798022 10.195192 11.296775 6.795658 7.921240 24 C 6.321901 9.287067 9.994845 5.626452 7.050612 25 C 5.003038 7.967323 9.055492 4.492009 6.037798 26 C 5.282328 2.385182 3.633849 2.362442 3.012970 27 C 6.461668 3.638611 2.354759 2.655412 3.630946 28 C 7.629533 4.093301 1.347697 4.044036 4.643223 29 C 7.859362 3.630253 2.357236 4.957637 5.125897 30 C 6.925587 2.354016 3.618442 4.807176 4.706613 31 C 5.599889 1.365767 4.075492 3.690774 3.689433 32 H 8.008366 6.971960 6.749943 4.737790 3.131884 33 H 6.827177 3.478586 4.797130 4.196127 2.140455 34 H 4.204558 4.795779 5.765143 0.975169 3.136853 35 H 2.855639 2.271243 6.243416 3.367552 4.148245 36 H 2.466005 7.211601 10.671518 6.087746 6.831147 37 H 4.451499 8.699351 11.428794 6.623175 7.253765 38 H 6.804075 10.780402 12.750840 8.022221 8.739510 39 H 7.145709 9.730231 9.837754 5.803076 7.367588 40 H 4.941224 7.352560 8.052699 3.632243 5.536021 41 H 6.617827 4.526579 2.595387 2.259871 3.732556 42 H 8.894293 4.519949 2.594365 6.000189 6.088631 43 H 7.347814 2.557864 4.520944 5.773036 5.439257 44 H 4.167177 2.313805 6.122378 3.368959 2.081818 45 H 3.513554 3.835586 6.769564 2.742698 2.043876 46 H 4.242893 4.670883 5.554503 2.587196 5.148316 47 H 3.508282 4.416889 6.638186 3.932033 5.968604 48 H 4.641563 3.515726 4.933832 3.328908 5.260495 6 7 8 9 10 6 N 0.000000 7 N 2.273920 0.000000 8 N 4.399839 6.380847 0.000000 9 N 9.063738 11.121681 7.659317 0.000000 10 C 1.324950 1.364523 5.680982 9.797633 0.000000 11 C 2.218220 1.321987 5.631669 11.240390 2.092964 12 C 2.438667 3.611407 3.355922 10.009859 3.477264 13 C 3.309655 4.370931 2.977294 10.025667 4.271829 14 C 4.620109 5.881431 2.483719 10.080416 5.720109 15 C 5.736167 6.879355 3.187427 10.403312 6.745511 16 C 4.700888 6.415651 1.304069 8.923117 5.964574 17 C 5.991860 8.029984 2.312830 7.793863 7.315497 18 C 5.184486 7.321720 1.384795 6.890608 6.487275 19 C 8.122057 10.245241 6.502696 1.173725 8.945842 20 C 5.538708 7.782640 2.467865 5.418149 6.751802 21 C 6.450962 8.722664 3.742952 4.852757 7.626567 22 C 7.158842 9.419095 4.888817 3.527196 8.218003 23 C 7.070708 9.268633 5.102182 2.606818 8.020902 24 C 6.240919 8.382065 4.256213 3.530303 7.184340 25 C 5.422821 7.599659 2.872349 4.856434 6.508556 26 C 4.052512 4.314523 4.447378 11.377414 4.644048 27 C 4.412399 4.342753 5.230555 11.573578 4.724264 28 C 5.496165 4.907619 6.584527 12.898161 5.570996 29 C 6.193670 5.413919 7.246580 13.974035 6.272242 30 C 5.943898 5.387551 6.707675 13.821556 6.211968 31 C 4.942088 4.861042 5.369119 12.587334 5.449813 32 H 2.102569 2.154300 6.296562 9.469116 1.081183 33 H 3.245630 2.151178 6.127102 12.194610 3.153594 34 H 3.128135 4.857487 1.998102 8.174491 4.222708 35 H 5.117347 6.155818 3.325733 10.976579 6.167484 36 H 6.856621 8.925402 3.354372 7.745546 8.169215 37 H 6.832725 9.073400 4.083601 5.656299 8.042916 38 H 7.992118 10.240164 5.848698 3.503972 9.023771 39 H 6.491776 8.499133 4.894188 3.510391 7.300551 40 H 5.013554 7.067461 2.519846 5.670635 6.067066 41 H 4.188897 4.365000 4.991763 10.784289 4.492515 42 H 7.135177 6.128088 8.322434 14.979323 7.089384 43 H 6.738698 6.087369 7.455069 14.719413 6.993498 44 H 3.269942 3.998656 4.070493 10.939686 4.141291 45 H 2.510559 4.205965 2.734788 9.176741 3.752861 46 H 5.601758 6.859459 3.001408 9.673492 6.584210 47 H 6.637706 7.884320 3.487029 10.591604 7.714543 48 H 6.085408 6.882194 4.191209 11.360966 6.948353 11 12 13 14 15 11 C 0.000000 12 C 2.536660 0.000000 13 C 3.344370 1.560028 0.000000 14 C 4.788994 2.563210 1.573514 0.000000 15 C 5.857245 3.935500 2.566818 1.540589 0.000000 16 C 5.447676 2.972691 2.530107 1.507769 2.492881 17 C 7.216347 4.778528 4.831365 3.932962 4.709686 18 C 6.645642 4.363357 4.280196 3.684782 4.376261 19 C 10.274743 8.923189 8.931923 8.938779 9.292708 20 C 7.329338 5.327849 5.285999 4.945406 5.505069 21 C 8.330691 6.374860 6.536003 6.164764 6.803185 22 C 9.190355 7.447989 7.599593 7.362213 7.917242 23 C 9.165212 7.633806 7.631118 7.559554 7.962497 24 C 8.260131 6.781761 6.591332 6.605682 6.890494 25 C 7.299216 5.587628 5.337021 5.242239 5.579619 26 C 3.241806 2.518642 1.528765 2.550166 3.022230 27 C 3.590416 3.578652 2.542838 3.648200 3.702989 28 C 4.242626 4.713482 3.818474 4.800206 4.714974 29 C 4.587132 5.070756 4.360812 5.152234 5.162865 30 C 4.314008 4.385926 3.855656 4.441554 4.696464 31 C 3.651713 3.108866 2.564606 3.134438 3.654472 32 H 3.135766 4.463754 5.200543 6.621719 7.590352 33 H 1.080808 2.871239 3.529257 4.854753 5.866566 34 H 4.252842 2.623471 1.934305 2.545987 3.142740 35 H 4.939841 2.773040 2.176311 1.092826 2.162259 36 H 8.140958 5.736578 5.890588 4.970940 5.711700 37 H 8.596140 6.534721 6.830769 6.333448 7.084725 38 H 10.035823 8.311605 8.563198 8.295807 8.898992 39 H 8.486712 7.233456 6.927499 7.077482 7.226549 40 H 6.735708 5.097323 4.615016 4.611672 4.800551 41 H 3.852780 3.819820 2.737703 3.894497 3.851356 42 H 5.411488 6.115042 5.443950 6.205333 6.133568 43 H 4.987905 5.061775 4.699707 5.108730 5.407753 44 H 2.767427 1.091251 2.192176 2.838739 4.257742 45 H 3.326204 1.090408 2.184095 2.748934 4.189805 46 H 5.994976 4.214836 2.773904 2.167554 1.091729 47 H 6.826615 4.735982 3.521862 2.179662 1.093229 48 H 5.831127 4.257306 2.826708 2.177203 1.092680 16 17 18 19 20 16 C 0.000000 17 C 2.447121 0.000000 18 C 2.238998 1.373263 0.000000 19 C 7.758876 6.634217 5.716905 0.000000 20 C 3.605576 2.542627 1.472589 4.244438 0.000000 21 C 4.739292 3.041619 2.509980 3.728403 1.405569 22 C 5.995707 4.422210 3.783966 2.459840 2.430400 23 C 6.342867 5.225829 4.283832 1.433097 2.811345 24 C 5.550098 4.956250 3.771797 2.460334 2.429686 25 C 4.163655 3.772751 2.491612 3.730271 1.405340 26 C 3.877790 6.265534 5.776968 10.312255 6.781052 27 C 4.905277 7.280892 6.601256 10.574234 7.416227 28 C 6.162602 8.574999 7.957862 11.919220 8.802052 29 C 6.603769 9.018563 8.589645 12.954996 9.584453 30 C 5.883486 8.226343 7.979604 12.751283 9.109086 31 C 4.531675 6.855979 6.615355 11.496331 7.767599 32 H 6.746077 7.908156 6.991216 8.713634 7.040507 33 H 5.726348 7.640760 7.200504 11.199649 8.033915 34 H 2.515653 4.261744 3.236627 7.106079 3.818742 35 H 2.123088 4.279436 4.344060 9.821272 5.712806 36 H 3.506699 1.079792 2.212271 6.626190 2.941183 37 H 4.848148 2.753138 2.734315 4.594248 2.163222 38 H 6.886291 5.087326 4.658776 2.678304 3.413871 39 H 6.188622 5.894775 4.640832 2.679958 3.412741 40 H 3.777541 4.039596 2.688875 4.604364 2.152877 41 H 4.935907 7.197577 6.342555 9.828799 6.971865 42 H 7.670308 10.087437 9.668727 13.976160 10.657806 43 H 6.516711 8.769242 8.665547 13.630793 9.870043 44 H 3.389471 5.130728 4.987371 9.837467 6.092708 45 H 2.557233 3.909235 3.503167 8.075394 4.430938 46 H 2.771655 4.832366 4.216126 8.600303 5.109688 47 H 2.706485 4.530374 4.431026 9.472503 5.615675 48 H 3.444771 5.740794 5.429164 10.266608 6.549361 21 22 23 24 25 21 C 0.000000 22 C 1.387878 0.000000 23 C 2.418050 1.405236 0.000000 24 C 2.791828 2.428517 1.404375 0.000000 25 C 2.418129 2.793893 2.419330 1.388894 0.000000 26 C 8.054316 9.094373 9.050783 7.938499 6.729090 27 C 8.746662 9.653807 9.411886 8.188292 7.105081 28 C 10.133186 11.042178 10.779974 9.537971 8.477755 29 C 10.877463 11.886390 11.752832 10.567291 9.425603 30 C 10.337023 11.445471 11.474417 10.382873 9.152672 31 C 8.973392 10.104766 10.191459 9.148652 7.886938 32 H 7.821589 8.240757 7.934750 7.153771 6.676156 33 H 9.066594 10.011115 10.040488 9.114982 8.073179 34 H 5.147699 6.026854 5.859212 4.730231 3.552692 35 H 6.821950 8.091467 8.418655 7.551668 6.174885 36 H 2.939431 4.264055 5.289581 5.295529 4.295514 37 H 1.085026 2.136593 3.396160 3.876557 3.405689 38 H 2.150659 1.084502 2.158675 3.410102 3.878355 39 H 3.876407 3.410536 2.158272 1.084590 2.150386 40 H 3.399009 3.877477 3.402296 2.146615 1.083601 41 H 8.320373 9.112621 8.737942 7.461733 6.480584 42 H 11.956421 12.954600 12.793679 11.589122 10.469056 43 H 11.049672 12.210754 12.325048 11.281416 10.018426 44 H 7.058918 8.210423 8.519662 7.737410 6.506878 45 H 5.379080 6.473572 6.765842 6.036969 4.849464 46 H 6.472431 7.457736 7.333376 6.166675 4.936192 47 H 6.823535 7.978072 8.127558 7.149748 5.836292 48 H 7.862163 8.962987 8.959185 7.836296 6.553969 26 27 28 29 30 26 C 0.000000 27 C 1.398111 0.000000 28 C 2.413127 1.389534 0.000000 29 C 2.832537 2.435988 1.389762 0.000000 30 C 2.450257 2.795300 2.389451 1.394513 0.000000 31 C 1.398119 2.385184 2.727815 2.398989 1.387559 32 H 5.620869 5.568042 6.388267 7.178128 7.220333 33 H 3.038829 3.465745 3.847766 3.885822 3.499235 34 H 3.210534 3.628036 5.017164 5.901000 5.656408 35 H 2.764274 4.049615 5.007534 5.060574 4.101271 36 H 7.318902 8.355663 9.644416 10.056877 9.219880 37 H 8.356052 9.187469 10.557863 11.186963 10.522832 38 H 10.072067 10.675773 12.064577 12.878243 12.391596 39 H 8.159446 8.225190 9.524486 10.648245 10.605283 40 H 5.910063 6.172072 7.525559 8.524162 8.342627 41 H 2.150026 1.081444 2.149471 3.409866 3.876593 42 H 3.915808 3.409515 2.147905 1.083584 2.169816 43 H 3.414868 3.878620 3.389156 2.171270 1.084037 44 H 2.732583 3.971667 4.900030 4.951870 4.022578 45 H 3.465299 4.490698 5.709623 6.127419 5.422578 46 H 3.343240 3.697340 4.803781 5.515929 5.284829 47 H 4.030509 4.763279 5.695839 6.027176 5.465423 48 H 2.684024 3.216284 3.980082 4.309055 3.921255 31 32 33 34 35 31 C 0.000000 32 H 6.492528 0.000000 33 H 3.047151 4.167679 0.000000 34 H 4.450315 4.850998 4.834481 0.000000 35 H 2.825205 7.143210 4.806321 3.541123 0.000000 36 H 7.852834 8.710799 8.574582 5.298258 5.226885 37 H 9.139290 8.306621 9.269312 5.684778 6.838340 38 H 11.037127 9.003908 10.862194 7.051548 8.963360 39 H 9.445539 7.176962 9.364028 5.001961 8.085590 40 H 7.132687 6.304415 7.467137 2.759608 5.626788 41 H 3.373073 5.193141 4.009936 3.189880 4.536878 42 H 3.394497 7.950896 4.647446 6.953840 6.069550 43 H 2.135341 8.021367 4.052529 6.573523 4.566106 44 H 2.791257 5.176203 2.740203 3.622285 2.607094 45 H 4.100584 4.600423 3.820599 2.523306 3.058200 46 H 4.281692 7.320784 6.157808 2.703035 3.062980 47 H 4.465105 8.554079 6.809266 3.963543 2.526738 48 H 3.113274 7.837316 5.675176 3.794819 2.480759 36 37 38 39 40 36 H 0.000000 37 H 2.320128 0.000000 38 H 4.727119 2.463186 0.000000 39 H 6.309418 4.961086 4.304708 0.000000 40 H 4.764412 4.301068 4.961947 2.477366 0.000000 41 H 8.273221 8.872389 10.156628 7.394898 5.501992 42 H 11.121759 12.270501 13.950781 11.630094 9.548764 43 H 9.712789 11.150547 13.124401 11.557987 9.251994 44 H 6.022662 7.076179 9.019382 8.247703 6.063735 45 H 4.815795 5.491333 7.296899 6.603331 4.533503 46 H 5.845523 6.911169 8.485281 6.387521 4.050819 47 H 5.426007 7.015317 8.911767 7.561278 5.169686 48 H 6.741162 8.145979 9.955297 8.095674 5.709950 41 42 43 44 45 41 H 0.000000 42 H 4.291559 0.000000 43 H 4.959998 2.536094 0.000000 44 H 4.460022 5.947932 4.496432 0.000000 45 H 4.571362 7.182513 6.065294 1.774817 0.000000 46 H 3.534724 6.479782 6.118255 4.771968 4.392038 47 H 4.929818 6.950415 6.045545 4.952782 4.844995 48 H 3.566212 5.213682 4.622183 4.449112 4.749184 46 47 48 46 H 0.000000 47 H 1.779155 0.000000 48 H 1.773879 1.774582 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318265 0.0726997 0.0650494 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.7373765657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.6787545209 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000591 -0.000259 0.000373 Rot= 1.000000 0.000001 -0.000017 -0.000019 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48156436 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000464342 -0.000190579 -0.000030536 2 9 0.000051303 0.000071589 -0.000014596 3 9 -0.000017266 0.000019937 -0.000044819 4 8 -0.000199032 0.000030988 0.000225403 5 7 0.000076588 -0.000031104 0.000231933 6 7 -0.000250539 0.000038873 -0.000293972 7 7 -0.000144901 -0.000080469 -0.000058104 8 7 0.000042636 0.000080667 -0.000024339 9 7 -0.015851705 0.009292445 -0.014492671 10 6 0.000209243 -0.000039121 0.000223692 11 6 -0.000119215 0.000025979 -0.000032677 12 6 -0.000027722 0.000206234 0.000337481 13 6 -0.000026561 -0.000069642 -0.000488045 14 6 -0.000058758 0.000006118 -0.000032375 15 6 -0.000002379 0.000120336 0.000119309 16 6 -0.000226865 0.000056978 0.000105741 17 6 -0.000168144 0.000167040 -0.000352318 18 6 -0.000015647 -0.000229007 0.000426019 19 6 0.015366653 -0.009009546 0.014235137 20 6 0.000147975 0.000017486 -0.000241722 21 6 -0.000118604 0.000048149 -0.000031796 22 6 -0.000327989 0.000163197 0.000053412 23 6 0.000769883 -0.000456557 0.000364009 24 6 -0.000057554 0.000020068 -0.000415671 25 6 0.000010480 0.000112535 0.000064768 26 6 -0.000004889 -0.000198534 0.000212694 27 6 -0.000136806 0.000042624 0.000162395 28 6 0.000056364 -0.000037564 -0.000046032 29 6 0.000012324 0.000011065 0.000097592 30 6 -0.000209862 0.000085686 0.000110444 31 6 -0.000023059 -0.000051662 -0.000031785 32 1 0.000002424 0.000017053 -0.000052494 33 1 0.000120153 0.000084533 -0.000024889 34 1 0.000040723 -0.000156580 -0.000078469 35 1 0.000186852 0.000054791 -0.000058090 36 1 0.000006352 0.000066929 0.000013251 37 1 0.000059391 -0.000065781 0.000119160 38 1 0.000014779 -0.000003879 0.000023813 39 1 0.000004017 -0.000003895 0.000086716 40 1 0.000014267 -0.000050712 0.000045075 41 1 0.000069204 0.000043957 -0.000084109 42 1 0.000043420 -0.000054087 -0.000051754 43 1 0.000074085 -0.000009585 -0.000076887 44 1 -0.000002509 -0.000124560 -0.000046677 45 1 0.000143371 0.000183378 -0.000016123 46 1 -0.000058997 -0.000033760 -0.000105587 47 1 0.000030655 -0.000093705 -0.000039745 48 1 0.000031522 -0.000078305 0.000008236 ------------------------------------------------------------------- Cartesian Forces: Max 0.015851705 RMS 0.002727301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023402106 RMS 0.001454150 Search for a local minimum. Step number 97 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 55 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00320002 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31874 -0.00041 0.00000 -0.00088 -0.00088 3.31786 R2 3.27039 -0.00026 0.00000 -0.00056 -0.00056 3.26983 R3 2.58093 -0.00003 0.00000 -0.00007 -0.00007 2.58086 R4 2.54678 0.00000 0.00000 0.00001 0.00001 2.54679 R5 2.66355 -0.00003 0.00000 -0.00007 -0.00007 2.66348 R6 1.84280 -0.00002 0.00000 -0.00003 -0.00003 1.84277 R7 2.57245 -0.00022 0.00000 -0.00047 -0.00047 2.57198 R8 2.55888 0.00007 0.00000 0.00015 0.00015 2.55903 R9 2.73539 -0.00008 0.00000 -0.00017 -0.00017 2.73522 R10 2.50379 0.00001 0.00000 0.00002 0.00002 2.50381 R11 2.57857 0.00005 0.00000 0.00010 0.00010 2.57868 R12 2.49819 -0.00005 0.00000 -0.00010 -0.00010 2.49809 R13 2.46433 0.00004 0.00000 0.00010 0.00010 2.46443 R14 2.61688 0.00011 0.00000 0.00023 0.00023 2.61711 R15 2.21802 -0.02340 0.00000 -0.05000 -0.05000 2.16802 R16 2.04314 -0.00002 0.00000 -0.00005 -0.00005 2.04309 R17 2.04243 -0.00002 0.00000 -0.00004 -0.00004 2.04239 R18 2.94803 0.00038 0.00000 0.00082 0.00082 2.94884 R19 2.06217 -0.00006 0.00000 -0.00013 -0.00013 2.06203 R20 2.06057 -0.00009 0.00000 -0.00020 -0.00020 2.06038 R21 2.97351 -0.00023 0.00000 -0.00049 -0.00049 2.97302 R22 2.88895 -0.00025 0.00000 -0.00054 -0.00054 2.88841 R23 2.91129 0.00008 0.00000 0.00017 0.00017 2.91146 R24 2.84927 -0.00007 0.00000 -0.00014 -0.00014 2.84913 R25 2.06514 -0.00010 0.00000 -0.00022 -0.00022 2.06492 R26 2.06307 -0.00005 0.00000 -0.00011 -0.00011 2.06296 R27 2.06590 0.00002 0.00000 0.00005 0.00005 2.06595 R28 2.06487 -0.00003 0.00000 -0.00006 -0.00006 2.06480 R29 2.59509 0.00003 0.00000 0.00006 0.00006 2.59515 R30 2.04051 -0.00000 0.00000 -0.00001 -0.00001 2.04050 R31 2.78279 -0.00012 0.00000 -0.00026 -0.00026 2.78253 R32 2.70816 -0.00060 0.00000 -0.00128 -0.00128 2.70688 R33 2.65614 0.00008 0.00000 0.00017 0.00017 2.65631 R34 2.65571 0.00001 0.00000 0.00003 0.00003 2.65574 R35 2.62271 -0.00009 0.00000 -0.00019 -0.00019 2.62252 R36 2.05040 -0.00003 0.00000 -0.00006 -0.00006 2.05034 R37 2.65551 0.00028 0.00000 0.00061 0.00061 2.65612 R38 2.04941 0.00002 0.00000 0.00004 0.00004 2.04946 R39 2.65388 0.00020 0.00000 0.00043 0.00043 2.65432 R40 2.62463 -0.00006 0.00000 -0.00012 -0.00012 2.62451 R41 2.04958 -0.00003 0.00000 -0.00006 -0.00006 2.04952 R42 2.04771 -0.00004 0.00000 -0.00009 -0.00009 2.04762 R43 2.64205 -0.00004 0.00000 -0.00009 -0.00009 2.64195 R44 2.64206 0.00011 0.00000 0.00022 0.00022 2.64229 R45 2.62584 0.00002 0.00000 0.00004 0.00004 2.62588 R46 2.04363 -0.00001 0.00000 -0.00002 -0.00002 2.04362 R47 2.62627 -0.00005 0.00000 -0.00011 -0.00011 2.62616 R48 2.63525 0.00004 0.00000 0.00009 0.00009 2.63533 R49 2.04768 0.00004 0.00000 0.00008 0.00008 2.04775 R50 2.62211 -0.00001 0.00000 -0.00002 -0.00002 2.62209 R51 2.04853 -0.00003 0.00000 -0.00007 -0.00007 2.04847 A1 1.55585 0.00011 0.00000 0.00023 0.00023 1.55607 A2 1.86757 0.00021 0.00000 0.00045 0.00045 1.86802 A3 1.91206 0.00002 0.00000 0.00004 0.00004 1.91210 A4 2.10270 -0.00016 0.00000 -0.00035 -0.00035 2.10235 A5 2.26426 0.00014 0.00000 0.00031 0.00031 2.26457 A6 1.78246 0.00012 0.00000 0.00027 0.00027 1.78273 A7 1.78614 0.00010 0.00000 0.00021 0.00021 1.78635 A8 1.96731 -0.00001 0.00000 -0.00001 -0.00001 1.96730 A9 2.01482 -0.00016 0.00000 -0.00034 -0.00034 2.01448 A10 2.12032 0.00013 0.00000 0.00027 0.00027 2.12059 A11 2.14801 0.00003 0.00000 0.00007 0.00007 2.14809 A12 1.92920 -0.00008 0.00000 -0.00017 -0.00017 1.92903 A13 2.14091 0.00019 0.00000 0.00041 0.00041 2.14132 A14 2.21307 -0.00011 0.00000 -0.00023 -0.00023 2.21284 A15 1.95523 -0.00005 0.00000 -0.00011 -0.00011 1.95512 A16 1.90889 0.00010 0.00000 0.00021 0.00021 1.90910 A17 1.85765 -0.00013 0.00000 -0.00028 -0.00028 1.85737 A18 1.92506 -0.00009 0.00000 -0.00019 -0.00019 1.92488 A19 1.91486 0.00017 0.00000 0.00036 0.00036 1.91522 A20 1.90035 0.00000 0.00000 0.00001 0.00001 1.90036 A21 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A22 1.92551 -0.00014 0.00000 -0.00029 -0.00029 1.92522 A23 1.86686 0.00013 0.00000 0.00027 0.00027 1.86713 A24 1.91581 0.00016 0.00000 0.00034 0.00034 1.91614 A25 1.90681 -0.00005 0.00000 -0.00010 -0.00010 1.90671 A26 1.92979 -0.00010 0.00000 -0.00022 -0.00022 1.92957 A27 1.93770 0.00006 0.00000 0.00012 0.00012 1.93782 A28 1.92643 -0.00006 0.00000 -0.00013 -0.00013 1.92630 A29 1.88598 -0.00006 0.00000 -0.00014 -0.00014 1.88585 A30 1.91500 0.00000 0.00000 0.00001 0.00001 1.91501 A31 1.90600 0.00001 0.00000 0.00002 0.00002 1.90602 A32 1.89183 0.00006 0.00000 0.00012 0.00012 1.89195 A33 1.91434 0.00012 0.00000 0.00025 0.00025 1.91459 A34 1.92945 0.00011 0.00000 0.00023 0.00023 1.92968 A35 1.92662 0.00006 0.00000 0.00013 0.00013 1.92675 A36 1.90296 -0.00011 0.00000 -0.00024 -0.00024 1.90272 A37 1.89536 -0.00011 0.00000 -0.00024 -0.00024 1.89512 A38 1.89455 -0.00007 0.00000 -0.00015 -0.00015 1.89440 A39 1.98087 0.00001 0.00000 0.00001 0.00001 1.98088 A40 2.13934 -0.00011 0.00000 -0.00024 -0.00024 2.13910 A41 2.16295 0.00011 0.00000 0.00023 0.00023 2.16318 A42 1.93136 0.00004 0.00000 0.00009 0.00009 1.93145 A43 2.11038 -0.00003 0.00000 -0.00007 -0.00007 2.11031 A44 2.24110 -0.00001 0.00000 -0.00002 -0.00002 2.24108 A45 1.98930 -0.00015 0.00000 -0.00032 -0.00032 1.98898 A46 2.08450 -0.00010 0.00000 -0.00022 -0.00022 2.08428 A47 2.20932 0.00025 0.00000 0.00054 0.00054 2.20986 A48 2.11856 -0.00007 0.00000 -0.00016 -0.00016 2.11840 A49 2.09304 0.00002 0.00000 0.00004 0.00004 2.09308 A50 2.07158 0.00006 0.00000 0.00012 0.00012 2.07171 A51 2.11053 -0.00003 0.00000 -0.00007 -0.00007 2.11046 A52 2.09498 0.00016 0.00000 0.00035 0.00035 2.09533 A53 2.07748 -0.00013 0.00000 -0.00028 -0.00028 2.07720 A54 2.09315 0.00002 0.00000 0.00005 0.00005 2.09320 A55 2.10125 0.00001 0.00000 0.00001 0.00001 2.10126 A56 2.08875 -0.00003 0.00000 -0.00007 -0.00007 2.08868 A57 2.09684 -0.00012 0.00000 -0.00026 -0.00026 2.09658 A58 2.09859 0.00018 0.00000 0.00038 0.00038 2.09897 A59 2.08775 -0.00006 0.00000 -0.00012 -0.00012 2.08763 A60 2.09479 -0.00004 0.00000 -0.00008 -0.00008 2.09471 A61 2.08923 -0.00007 0.00000 -0.00014 -0.00014 2.08909 A62 2.09916 0.00010 0.00000 0.00022 0.00022 2.09938 A63 2.10850 0.00005 0.00000 0.00010 0.00010 2.10860 A64 2.08038 0.00002 0.00000 0.00004 0.00004 2.08042 A65 2.09429 -0.00007 0.00000 -0.00014 -0.00014 2.09415 A66 2.10437 0.00008 0.00000 0.00017 0.00017 2.10454 A67 2.13484 -0.00006 0.00000 -0.00013 -0.00013 2.13471 A68 2.04341 -0.00002 0.00000 -0.00003 -0.00003 2.04338 A69 2.09289 0.00000 0.00000 0.00001 0.00001 2.09290 A70 2.08921 0.00011 0.00000 0.00024 0.00024 2.08945 A71 2.10101 -0.00011 0.00000 -0.00024 -0.00024 2.10077 A72 2.07146 0.00007 0.00000 0.00015 0.00015 2.07161 A73 2.07473 -0.00006 0.00000 -0.00013 -0.00013 2.07460 A74 2.13699 -0.00001 0.00000 -0.00001 -0.00001 2.13698 A75 2.06348 0.00006 0.00000 0.00014 0.00014 2.06362 A76 2.09515 -0.00010 0.00000 -0.00021 -0.00021 2.09494 A77 2.12454 0.00004 0.00000 0.00008 0.00008 2.12462 A78 2.07960 -0.00008 0.00000 -0.00016 -0.00016 2.07943 A79 2.12636 -0.00007 0.00000 -0.00014 -0.00014 2.12622 A80 2.07723 0.00014 0.00000 0.00030 0.00030 2.07753 A81 2.08220 0.00002 0.00000 0.00005 0.00005 2.08225 A82 2.05095 -0.00006 0.00000 -0.00012 -0.00012 2.05083 A83 2.14999 0.00003 0.00000 0.00007 0.00007 2.15006 A84 3.13888 0.00008 0.00000 0.00018 0.00018 3.13906 A85 3.14466 0.00000 0.00000 0.00000 0.00000 3.14466 D1 -0.00099 0.00002 0.00000 0.00005 0.00005 -0.00095 D2 3.13265 0.00003 0.00000 0.00006 0.00006 3.13271 D3 0.00833 -0.00003 0.00000 -0.00007 -0.00007 0.00826 D4 -3.10712 -0.00004 0.00000 -0.00009 -0.00009 -3.10721 D5 1.15930 0.00011 0.00000 0.00024 0.00024 1.15953 D6 -0.95582 0.00000 0.00000 0.00001 0.00001 -0.95581 D7 -3.05562 0.00013 0.00000 0.00028 0.00028 -3.05534 D8 0.01076 -0.00000 0.00000 -0.00000 -0.00000 0.01076 D9 3.06360 -0.00002 0.00000 -0.00004 -0.00004 3.06356 D10 -0.01325 0.00001 0.00000 0.00002 0.00002 -0.01323 D11 3.12878 -0.00001 0.00000 -0.00003 -0.00003 3.12876 D12 -3.05535 0.00005 0.00000 0.00011 0.00011 -3.05524 D13 0.08669 0.00003 0.00000 0.00006 0.00006 0.08675 D14 -1.59185 -0.00001 0.00000 -0.00002 -0.00002 -1.59187 D15 2.55140 0.00007 0.00000 0.00014 0.00014 2.55154 D16 0.50107 0.00008 0.00000 0.00018 0.00018 0.50125 D17 1.44092 -0.00004 0.00000 -0.00009 -0.00009 1.44083 D18 -0.69901 0.00003 0.00000 0.00007 0.00007 -0.69894 D19 -2.74935 0.00005 0.00000 0.00011 0.00011 -2.74924 D20 -0.00526 -0.00001 0.00000 -0.00002 -0.00002 -0.00528 D21 3.12839 0.00002 0.00000 0.00004 0.00004 3.12844 D22 -0.00231 0.00001 0.00000 0.00003 0.00003 -0.00228 D23 -3.13583 -0.00002 0.00000 -0.00003 -0.00003 -3.13586 D24 0.00921 -0.00001 0.00000 -0.00003 -0.00003 0.00918 D25 -3.13284 0.00001 0.00000 0.00002 0.00002 -3.13282 D26 -0.00668 -0.00000 0.00000 -0.00001 -0.00001 -0.00669 D27 -3.14020 -0.00001 0.00000 -0.00002 -0.00002 -3.14022 D28 0.01348 -0.00002 0.00000 -0.00005 -0.00005 0.01343 D29 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13931 D30 0.89906 0.00005 0.00000 0.00011 0.00011 0.89917 D31 3.01998 -0.00002 0.00000 -0.00004 -0.00004 3.01995 D32 -1.14442 -0.00007 0.00000 -0.00016 -0.00016 -1.14458 D33 3.02978 0.00008 0.00000 0.00017 0.00017 3.02995 D34 -1.13248 0.00001 0.00000 0.00003 0.00003 -1.13245 D35 0.98630 -0.00005 0.00000 -0.00010 -0.00010 0.98620 D36 -1.16009 0.00014 0.00000 0.00029 0.00029 -1.15980 D37 0.96083 0.00007 0.00000 0.00015 0.00015 0.96098 D38 3.07961 0.00001 0.00000 0.00002 0.00002 3.07963 D39 -1.01926 0.00002 0.00000 0.00005 0.00005 -1.01921 D40 1.10823 0.00002 0.00000 0.00005 0.00005 1.10828 D41 -3.10902 0.00002 0.00000 0.00004 0.00004 -3.10898 D42 -3.13596 0.00001 0.00000 0.00002 0.00002 -3.13594 D43 -1.00848 0.00001 0.00000 0.00002 0.00002 -1.00845 D44 1.05746 0.00001 0.00000 0.00001 0.00001 1.05747 D45 1.04230 0.00003 0.00000 0.00007 0.00007 1.04236 D46 -3.11340 0.00003 0.00000 0.00007 0.00007 -3.11333 D47 -1.04747 0.00003 0.00000 0.00006 0.00006 -1.04741 D48 -0.03603 -0.00005 0.00000 -0.00010 -0.00010 -0.03613 D49 -3.14042 -0.00005 0.00000 -0.00010 -0.00010 -3.14052 D50 2.03982 -0.00000 0.00000 -0.00000 -0.00000 2.03981 D51 -1.06457 -0.00000 0.00000 -0.00000 -0.00000 -1.06457 D52 -2.13309 0.00010 0.00000 0.00021 0.00021 -2.13288 D53 1.04571 0.00010 0.00000 0.00021 0.00021 1.04592 D54 0.99902 -0.00002 0.00000 -0.00003 -0.00003 0.99898 D55 3.09798 -0.00001 0.00000 -0.00002 -0.00002 3.09796 D56 -1.08877 0.00001 0.00000 0.00002 0.00002 -1.08875 D57 -1.13512 0.00002 0.00000 0.00005 0.00005 -1.13507 D58 0.96384 0.00003 0.00000 0.00006 0.00006 0.96390 D59 3.06028 0.00005 0.00000 0.00010 0.00010 3.06038 D60 3.07680 -0.00006 0.00000 -0.00012 -0.00012 3.07668 D61 -1.10742 -0.00005 0.00000 -0.00011 -0.00011 -1.10753 D62 0.98901 -0.00003 0.00000 -0.00007 -0.00007 0.98895 D63 2.35310 -0.00001 0.00000 -0.00003 -0.00003 2.35307 D64 -0.79727 -0.00001 0.00000 -0.00002 -0.00002 -0.79729 D65 -1.78925 0.00002 0.00000 0.00004 0.00004 -1.78921 D66 1.34356 0.00002 0.00000 0.00005 0.00005 1.34361 D67 0.29075 0.00006 0.00000 0.00014 0.00014 0.29089 D68 -2.85963 0.00007 0.00000 0.00015 0.00015 -2.85948 D69 -0.01393 0.00004 0.00000 0.00008 0.00008 -0.01385 D70 3.13981 0.00002 0.00000 0.00003 0.00003 3.13985 D71 3.09904 0.00005 0.00000 0.00010 0.00010 3.09915 D72 -0.03039 0.00002 0.00000 0.00005 0.00005 -0.03034 D73 2.87435 0.00001 0.00000 0.00002 0.00002 2.87437 D74 -0.26729 -0.00000 0.00000 -0.00000 -0.00000 -0.26729 D75 -0.27999 0.00003 0.00000 0.00007 0.00007 -0.27992 D76 2.86155 0.00002 0.00000 0.00005 0.00005 2.86160 D77 3.12900 -0.00001 0.00000 -0.00002 -0.00002 3.12898 D78 -0.03435 -0.00000 0.00000 -0.00001 -0.00001 -0.03436 D79 -0.01254 0.00000 0.00000 0.00000 0.00000 -0.01254 D80 3.10729 0.00001 0.00000 0.00001 0.00001 3.10730 D81 -3.13284 0.00002 0.00000 0.00005 0.00005 -3.13279 D82 0.00363 -0.00001 0.00000 -0.00002 -0.00002 0.00361 D83 0.00870 0.00001 0.00000 0.00003 0.00003 0.00874 D84 -3.13801 -0.00002 0.00000 -0.00004 -0.00004 -3.13805 D85 0.00711 -0.00001 0.00000 -0.00003 -0.00003 0.00708 D86 3.13833 -0.00001 0.00000 -0.00001 -0.00001 3.13831 D87 -3.11294 -0.00002 0.00000 -0.00004 -0.00004 -3.11299 D88 0.01828 -0.00001 0.00000 -0.00003 -0.00003 0.01825 D89 3.14153 -0.00001 0.00000 -0.00001 -0.00001 3.14152 D90 0.00232 0.00001 0.00000 0.00002 0.00002 0.00234 D91 0.01023 -0.00001 0.00000 -0.00003 -0.00003 0.01021 D92 -3.12898 0.00000 0.00000 0.00000 0.00000 -3.12898 D93 3.13788 0.00002 0.00000 0.00005 0.00005 3.13792 D94 -0.00123 0.00001 0.00000 0.00002 0.00002 -0.00121 D95 -0.00610 0.00001 0.00000 0.00002 0.00002 -0.00608 D96 3.13798 -0.00000 0.00000 -0.00001 -0.00001 3.13797 D97 0.00051 -0.00002 0.00000 -0.00004 -0.00004 0.00047 D98 -3.13592 0.00001 0.00000 0.00003 0.00003 -3.13589 D99 3.13960 -0.00001 0.00000 -0.00001 -0.00001 3.13958 D100 0.00317 0.00003 0.00000 0.00005 0.00005 0.00322 D101 -3.10601 -0.00004 0.00000 -0.00008 -0.00008 -3.10608 D102 0.02289 -0.00002 0.00000 -0.00005 -0.00005 0.02284 D103 0.00027 -0.00004 0.00000 -0.00008 -0.00008 0.00019 D104 3.12917 -0.00002 0.00000 -0.00005 -0.00005 3.12912 D105 -0.02871 0.00006 0.00000 0.00012 0.00012 -0.02859 D106 3.10364 0.00002 0.00000 0.00005 0.00005 3.10369 D107 -3.13433 0.00006 0.00000 0.00012 0.00012 -3.13420 D108 -0.00198 0.00002 0.00000 0.00005 0.00005 -0.00193 D109 3.14124 0.00002 0.00000 0.00005 0.00005 3.14130 D110 0.00168 0.00002 0.00000 0.00005 0.00005 0.00173 D111 0.01243 0.00001 0.00000 0.00002 0.00002 0.01246 D112 -3.12713 0.00001 0.00000 0.00002 0.00002 -3.12711 D113 -3.14150 0.00001 0.00000 0.00001 0.00001 -3.14149 D114 -0.00252 0.00001 0.00000 0.00003 0.00003 -0.00250 D115 -0.00194 0.00001 0.00000 0.00002 0.00002 -0.00193 D116 3.13704 0.00001 0.00000 0.00003 0.00003 3.13707 D117 0.00026 -0.00002 0.00000 -0.00005 -0.00005 0.00021 D118 -3.14149 -0.00001 0.00000 -0.00003 -0.00003 -3.14152 D119 -3.13868 -0.00003 0.00000 -0.00006 -0.00006 -3.13874 D120 0.00276 -0.00002 0.00000 -0.00004 -0.00004 0.00272 D121 3.13423 -0.00003 0.00000 -0.00006 -0.00006 3.13417 D122 0.00172 0.00001 0.00000 0.00001 0.00001 0.00174 D123 -0.00721 -0.00003 0.00000 -0.00007 -0.00007 -0.00729 D124 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 Item Value Threshold Converged? Maximum Force 0.023402 0.000002 NO RMS Force 0.001454 0.000001 NO Maximum Displacement 0.033379 0.000006 NO RMS Displacement 0.003200 0.000004 NO Predicted change in Energy=-5.698108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.011962 7.925963 6.662049 2 9 0 -2.053284 10.787360 2.830529 3 9 0 2.379791 9.530899 -0.063092 4 8 0 1.079906 8.397610 4.427321 5 7 0 1.115973 11.146185 5.106569 6 7 0 2.107623 10.854900 5.992114 7 7 0 2.785371 12.454543 4.525269 8 7 0 -0.511921 7.354643 6.481914 9 7 0 3.781529 4.325840 12.017879 10 6 0 3.078258 11.667475 5.600821 11 6 0 1.546554 12.092693 4.239087 12 6 0 -0.122262 10.396762 5.119077 13 6 0 -0.071080 9.166232 4.160841 14 6 0 -1.366151 8.292464 4.346433 15 6 0 -1.341497 7.063269 3.417911 16 6 0 -1.495952 7.844526 5.780185 17 6 0 -2.216282 7.249494 8.041647 18 6 0 -0.890072 7.017587 7.770863 19 6 0 3.003371 4.781527 11.308628 20 6 0 0.108907 6.452630 8.693349 21 6 0 -0.125851 6.390825 10.077885 22 6 0 0.816125 5.842810 10.937122 23 6 0 2.028132 5.347953 10.425513 24 6 0 2.277634 5.415059 9.044875 25 6 0 1.326688 5.961300 8.192720 26 6 0 0.043596 9.656020 2.717508 27 6 0 1.172178 9.351491 1.950604 28 6 0 1.281221 9.839323 0.654070 29 6 0 0.301298 10.634334 0.071844 30 6 0 -0.829893 10.945492 0.825754 31 6 0 -0.935817 10.454744 2.119293 32 1 0 4.029606 11.699094 6.113500 33 1 0 0.930113 12.473089 3.436968 34 1 0 0.970486 8.019355 5.319436 35 1 0 -2.231248 8.912507 4.099113 36 1 0 -2.761906 7.040969 8.949806 37 1 0 -1.044777 6.792766 10.491681 38 1 0 0.627415 5.802213 12.004332 39 1 0 3.213813 5.036695 8.649047 40 1 0 1.517483 6.007983 7.127121 41 1 0 1.961520 8.746392 2.375217 42 1 0 0.428517 10.997192 -0.941265 43 1 0 -1.629546 11.560690 0.429338 44 1 0 -0.947344 11.055981 4.844584 45 1 0 -0.267372 10.058408 6.145344 46 1 0 -0.444583 6.472424 3.613351 47 1 0 -2.223004 6.438453 3.584518 48 1 0 -1.330667 7.376845 2.371283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877214 0.000000 3 F 8.767801 5.440945 0.000000 4 O 4.686133 4.251768 4.810182 0.000000 5 N 5.461611 3.918328 5.561634 2.831491 0.000000 6 N 5.936130 5.226216 6.204238 3.089183 1.361032 7 N 7.660479 5.391124 5.455753 4.401922 2.199228 8 N 2.570809 5.243278 7.478983 2.800544 4.349414 9 N 9.370022 12.657160 13.229035 9.027439 10.069186 10 C 7.226056 5.897613 6.093662 4.007809 2.089639 11 C 6.634188 4.080044 5.076004 3.729186 1.354179 12 C 4.103167 3.019746 5.819352 2.433176 1.447417 13 C 4.055009 2.885640 4.897077 1.409454 2.494736 14 C 2.864454 2.999104 5.916900 2.449652 3.857780 15 C 3.749551 3.836732 5.661674 2.943224 5.055782 16 C 1.755734 4.203733 7.211735 2.961619 4.263433 17 C 1.730319 6.300700 9.592470 5.024578 5.907860 18 C 2.560670 6.322274 8.853224 4.118804 5.307353 19 C 8.225715 11.554997 12.339424 8.008005 9.084970 20 C 4.004586 7.605105 9.555517 4.787983 5.992381 21 C 4.728024 8.693026 10.907690 6.116364 6.990677 22 C 6.104918 9.919625 11.706911 6.998150 7.887399 23 C 6.797965 10.194552 11.297412 6.795428 7.921029 24 C 6.321575 9.286364 9.995280 5.626008 7.050214 25 C 5.002672 7.966690 9.055909 4.491629 6.037529 26 C 5.280998 2.385290 3.633896 2.362413 3.013003 27 C 6.460408 3.638624 2.354886 2.655660 3.631005 28 C 7.628117 4.093246 1.347703 4.044315 4.643268 29 C 7.857720 3.630126 2.357097 4.957756 5.125830 30 C 6.923968 2.353893 3.618451 4.807320 4.706596 31 C 5.598370 1.365731 4.075481 3.690790 3.689410 32 H 8.007565 6.972138 6.750796 4.737481 3.131913 33 H 6.827698 3.479958 4.796714 4.196757 2.140744 34 H 4.203715 4.795800 5.765632 0.975151 3.137443 35 H 2.855070 2.270695 6.242439 3.366984 4.148273 36 H 2.465678 7.209933 10.670947 6.087106 6.830901 37 H 4.451969 8.698685 11.429272 6.623161 7.254001 38 H 6.804069 10.779448 12.751339 8.021965 8.739329 39 H 7.145369 9.729728 9.838436 5.802782 7.367222 40 H 4.940729 7.352110 8.053177 3.631901 5.535789 41 H 6.617065 4.526755 2.595333 2.260535 3.732859 42 H 8.892679 4.519933 2.593968 6.000321 6.088603 43 H 7.346360 2.557989 4.520766 5.773221 5.439317 44 H 4.166875 2.313369 6.122171 3.369093 2.081837 45 H 3.513841 3.835212 6.769816 2.743175 2.043516 46 H 4.242496 4.671125 5.554061 2.587075 5.148696 47 H 3.508039 4.417046 6.637318 3.931644 5.968931 48 H 4.641008 3.516347 4.932913 3.328681 5.260775 6 7 8 9 10 6 N 0.000000 7 N 2.273728 0.000000 8 N 4.399286 6.380406 0.000000 9 N 9.041041 11.099881 7.632448 0.000000 10 C 1.324960 1.364577 5.680337 9.776136 0.000000 11 C 2.218115 1.321932 5.631759 11.217340 2.093142 12 C 2.438129 3.611288 3.356136 9.984446 3.477084 13 C 3.309367 4.370940 2.977176 10.000252 4.271778 14 C 4.619681 5.881328 2.483848 10.054045 5.719874 15 C 5.735802 6.879181 3.187666 10.377783 6.745224 16 C 4.700321 6.415357 1.304119 8.896167 5.964102 17 C 5.991302 8.029570 2.312719 7.767363 7.314940 18 C 5.184119 7.321424 1.384916 6.863418 6.486769 19 C 8.121178 10.243860 6.501950 1.147266 8.944325 20 C 5.538187 7.781987 2.467691 5.391094 6.750954 21 C 6.450573 8.722124 3.742860 4.826527 7.625841 22 C 7.158360 9.418324 4.888581 3.501836 8.217061 23 C 7.070205 9.267681 5.102023 2.579680 8.019774 24 C 6.240202 8.380870 4.255863 3.505261 7.182981 25 C 5.422162 7.598695 2.872062 4.830406 6.507409 26 C 4.052229 4.314749 4.446987 11.352527 4.644202 27 C 4.412380 4.342836 5.230331 11.550581 4.724511 28 C 5.496276 4.907955 6.584281 12.875799 5.571519 29 C 6.193630 5.414497 7.246151 13.950515 6.272836 30 C 5.943777 5.388300 6.707269 13.796691 6.212581 31 C 4.941801 4.861600 5.368685 12.561800 5.450188 32 H 2.102716 2.154369 6.295669 9.449238 1.081159 33 H 3.245587 2.150982 6.127777 12.171289 3.153696 34 H 3.128241 4.857511 1.997680 8.149427 4.222637 35 H 5.116850 6.155819 3.325774 10.949788 6.167320 36 H 6.856115 8.924998 3.354297 7.720204 8.168706 37 H 6.832617 9.073248 4.083855 5.631007 8.042557 38 H 7.991710 10.239466 5.848523 3.482571 9.022909 39 H 6.491106 8.497858 4.893919 3.489506 7.299130 40 H 5.012894 7.066492 2.519576 5.645798 6.065926 41 H 4.189164 4.364841 4.991977 10.762650 4.492700 42 H 7.135222 6.128754 8.322030 14.956238 7.090085 43 H 6.738624 6.088277 7.454770 14.694117 6.994216 44 H 3.269569 3.998887 4.070670 10.913900 4.141411 45 H 2.509678 4.205396 2.735585 9.151099 3.752179 46 H 5.601640 6.859297 3.001916 9.649038 6.583996 47 H 6.637458 7.884299 3.487423 10.565943 7.714371 48 H 6.085156 6.882183 4.191435 11.335784 6.948240 11 12 13 14 15 11 C 0.000000 12 C 2.536830 0.000000 13 C 3.344703 1.560462 0.000000 14 C 4.789270 2.563652 1.573252 0.000000 15 C 5.857497 3.936074 2.566780 1.540676 0.000000 16 C 5.447821 2.972877 2.529712 1.507695 2.492902 17 C 7.216299 4.778246 4.830779 3.932571 4.709444 18 C 6.645847 4.363522 4.280149 3.684927 4.376536 19 C 10.273941 8.922499 8.931335 8.938208 9.292343 20 C 7.329228 5.327761 5.285798 4.945348 5.505161 21 C 8.330654 6.374741 6.535847 6.164748 6.803325 22 C 9.190116 7.447732 7.599359 7.362087 7.917285 23 C 9.164895 7.633671 7.630993 7.559532 7.962613 24 C 8.259592 6.781501 6.591020 6.605451 6.890387 25 C 7.298871 5.587491 5.336796 5.242102 5.579637 26 C 3.242138 2.518678 1.528480 2.549523 3.021822 27 C 3.590473 3.578741 2.542668 3.647554 3.702366 28 C 4.242691 4.713469 3.818273 4.799468 4.714227 29 C 4.587308 5.070543 4.360491 5.151393 5.162116 30 C 4.314443 4.385712 3.855434 4.440868 4.696027 31 C 3.652200 3.108687 2.564361 3.133814 3.654188 32 H 3.135904 4.463514 5.200374 6.621318 7.589850 33 H 1.080785 2.871954 3.530111 4.855675 5.867430 34 H 4.253362 2.624178 1.934562 2.545819 3.142477 35 H 4.940138 2.773295 2.175894 1.092709 2.162262 36 H 8.140860 5.736161 5.889946 4.970454 5.711385 37 H 8.596461 6.534883 6.830883 6.333755 7.085157 38 H 10.035635 8.311356 8.562994 8.295727 8.899074 39 H 8.486142 7.233285 6.927308 7.077330 7.226523 40 H 6.735375 5.097292 4.614855 4.611553 4.800587 41 H 3.852783 3.820293 2.737916 3.894244 3.850978 42 H 5.411671 6.114869 5.443666 6.204526 6.132790 43 H 4.988469 5.061648 4.699613 5.108259 5.407526 44 H 2.767837 1.091181 2.192372 2.839116 4.258228 45 H 3.326028 1.090305 2.184664 2.749900 4.190882 46 H 5.995298 4.215630 2.774140 2.167774 1.091673 47 H 6.827038 4.736686 3.521889 2.179924 1.093255 48 H 5.831493 4.257994 2.826833 2.177345 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446865 0.000000 18 C 2.239133 1.373295 0.000000 19 C 7.758192 6.633913 5.716173 0.000000 20 C 3.605478 2.542875 1.472452 4.243841 0.000000 21 C 4.739267 3.041954 2.509824 3.727813 1.405657 22 C 5.995546 4.422447 3.783703 2.459345 2.430341 23 C 6.342800 5.226254 4.283778 1.432418 2.811428 24 C 5.549816 4.956501 3.771679 2.460210 2.429712 25 C 4.163431 3.772917 2.491531 3.729881 1.405355 26 C 3.877075 6.264573 5.776630 10.311561 6.780608 27 C 4.904646 7.280169 6.601166 10.574046 7.416101 28 C 6.161896 8.574149 7.957728 11.919173 8.801932 29 C 6.602900 9.017378 8.589244 12.954607 9.584050 30 C 5.882688 8.225059 7.979135 12.750648 9.108579 31 C 4.530907 6.854742 6.614860 11.495497 7.767018 32 H 6.745412 7.907453 6.990463 8.711787 7.039381 33 H 5.727134 7.641258 7.201265 11.199176 8.034292 34 H 2.515188 4.261292 3.236465 7.105390 3.818407 35 H 2.123028 4.278949 4.344102 9.820556 5.712646 36 H 3.506399 1.079787 2.212287 6.626276 2.941680 37 H 4.848500 2.753850 2.734471 4.593472 2.163488 38 H 6.886199 5.087643 4.658558 2.677867 3.413869 39 H 6.188390 5.895028 4.640799 2.680069 3.412811 40 H 3.777289 4.039642 2.688870 4.604026 2.152874 41 H 4.935715 7.197441 6.342975 9.829111 6.972252 42 H 7.669471 10.086274 9.668356 13.975845 10.657438 43 H 6.516079 8.768005 8.665137 13.630110 9.869568 44 H 3.389656 5.130377 4.987486 9.836706 6.092578 45 H 2.558129 3.909502 3.503806 8.074820 4.431202 46 H 2.771860 4.832449 4.216701 8.600279 5.110100 47 H 2.706769 4.530324 4.431432 9.472184 5.615885 48 H 3.444801 5.740519 5.429425 10.266240 6.549432 21 22 23 24 25 21 C 0.000000 22 C 1.387778 0.000000 23 C 2.418278 1.405556 0.000000 24 C 2.792126 2.428905 1.404605 0.000000 25 C 2.418307 2.794004 2.419418 1.388829 0.000000 26 C 8.053903 9.093923 9.050479 7.938025 6.728686 27 C 8.746606 9.653763 9.411963 8.188175 7.105018 28 C 10.133128 11.042174 10.780138 9.537953 8.477757 29 C 10.877071 11.886043 11.752712 10.567025 9.425353 30 C 10.336469 11.444934 11.474150 10.382503 9.152333 31 C 8.972774 10.104126 10.191054 9.148135 7.886474 32 H 7.820606 8.239530 7.933242 7.152024 6.674668 33 H 9.067016 10.011289 10.040566 9.114835 8.073279 34 H 5.147514 6.026572 5.858927 4.729681 3.552214 35 H 6.821825 8.091224 8.418533 7.551339 6.174637 36 H 2.940074 4.264660 5.290414 5.296186 4.295982 37 H 1.084993 2.136304 3.396268 3.876821 3.405937 38 H 2.150598 1.084526 2.158942 3.410498 3.878490 39 H 3.876674 3.410868 2.158368 1.084560 2.150435 40 H 3.399136 3.877538 3.402322 2.146432 1.083551 41 H 8.320871 9.113119 8.738483 7.462039 6.480978 42 H 11.956070 12.954304 12.793604 11.588893 10.468839 43 H 11.049120 12.210200 12.324781 11.281060 10.018113 44 H 7.058752 8.210116 8.519496 7.737114 6.506690 45 H 5.379226 6.473513 6.765912 6.036971 4.849646 46 H 6.472901 7.458111 7.333778 6.166841 4.936523 47 H 6.823792 7.978214 8.127765 7.149726 5.836395 48 H 7.862285 8.963012 8.959272 7.836151 6.553962 26 27 28 29 30 26 C 0.000000 27 C 1.398062 0.000000 28 C 2.413108 1.389558 0.000000 29 C 2.832498 2.435950 1.389704 0.000000 30 C 2.450399 2.795427 2.389537 1.394559 0.000000 31 C 1.398238 2.385218 2.727797 2.398907 1.387551 32 H 5.620960 5.568289 6.388877 7.178830 7.221005 33 H 3.039640 3.465869 3.847664 3.885935 3.499945 34 H 3.210581 3.628264 5.017418 5.901114 5.656574 35 H 2.763433 4.048717 5.006471 5.059385 4.100208 36 H 7.317845 8.354899 9.643489 10.055530 9.218361 37 H 8.355869 9.187598 10.557953 11.186714 10.522426 38 H 10.071632 10.675748 12.064583 12.877889 12.391032 39 H 8.159142 8.225259 9.524694 10.648226 10.605157 40 H 5.909754 6.172083 7.525647 8.524034 8.342445 41 H 2.150121 1.081436 2.149338 3.409720 3.876708 42 H 3.915805 3.409438 2.147757 1.083624 2.169937 43 H 3.415098 3.878720 3.389126 2.171198 1.084001 44 H 2.732453 3.971495 4.899710 4.951357 4.022064 45 H 3.465353 4.490866 5.709661 6.127192 5.422305 46 H 3.343074 3.696982 4.803307 5.515442 5.284648 47 H 4.030126 4.762638 5.695000 6.026308 5.464882 48 H 2.683861 3.215654 3.979269 4.308360 3.921056 31 32 33 34 35 31 C 0.000000 32 H 6.492882 0.000000 33 H 3.048226 4.167703 0.000000 34 H 4.450396 4.850694 4.835397 0.000000 35 H 2.824239 7.142907 4.807327 3.540905 0.000000 36 H 7.851392 8.710188 8.574981 5.297883 5.226229 37 H 9.138864 8.306015 9.270126 5.684886 6.838563 38 H 11.036473 9.002778 10.862409 7.051330 8.963167 39 H 9.445230 7.175101 9.363814 5.001508 8.085327 40 H 7.132370 6.302930 7.467250 2.759084 5.626551 41 H 3.373207 5.193283 4.009912 3.190479 4.536377 42 H 3.394507 7.951744 4.647451 6.953965 6.068417 43 H 2.135492 8.022148 4.053414 6.573757 4.565322 44 H 2.790847 5.176270 2.741244 3.622797 2.607417 45 H 4.100364 4.599662 3.820989 2.524313 3.058914 46 H 4.281635 7.320327 6.158643 2.702987 3.063028 47 H 4.464787 8.553667 6.810341 3.963277 2.527017 48 H 3.113337 7.836999 5.676136 3.794697 2.480867 36 37 38 39 40 36 H 0.000000 37 H 2.321102 0.000000 38 H 4.727805 2.462831 0.000000 39 H 6.310055 4.961319 4.305045 0.000000 40 H 4.764704 4.301317 4.962031 2.477337 0.000000 41 H 8.273114 8.873075 10.157159 7.395338 5.502421 42 H 11.120422 12.270292 13.950479 11.630111 9.548660 43 H 9.711255 11.150148 13.123811 11.557866 9.251845 44 H 6.022110 7.076313 9.019088 8.247483 6.063632 45 H 4.815873 5.491759 7.296820 6.603392 4.533821 46 H 5.845594 6.911894 8.485689 6.387755 4.051171 47 H 5.425841 7.015887 8.911956 7.561307 5.169776 48 H 6.740787 8.146394 9.955359 8.095611 5.709968 41 42 43 44 45 41 H 0.000000 42 H 4.291300 0.000000 43 H 4.960089 2.536082 0.000000 44 H 4.460209 5.947478 4.496056 0.000000 45 H 4.572002 7.182312 6.065071 1.774681 0.000000 46 H 3.534577 6.479225 6.118213 4.772599 4.393367 47 H 4.929424 6.949487 6.045218 4.953447 4.846276 48 H 3.565694 5.212928 4.622233 4.449741 4.750253 46 47 48 46 H 0.000000 47 H 1.778979 0.000000 48 H 1.773656 1.774480 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320011 0.0727572 0.0651036 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7113916005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.6527549107 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000417 0.000202 -0.000334 Rot= 1.000000 0.000000 0.000013 0.000009 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48119749 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000253081 -0.000119177 -0.000054491 2 9 0.000031044 0.000069988 0.000006001 3 9 -0.000006199 0.000006384 -0.000024986 4 8 -0.000087925 0.000075028 0.000137319 5 7 0.000026159 0.000029129 0.000122557 6 7 -0.000105375 -0.000005772 -0.000154587 7 7 -0.000046212 -0.000038886 -0.000040285 8 7 0.000034049 0.000078366 0.000000306 9 7 0.027153045 -0.015890102 0.024704796 10 6 0.000091373 -0.000015831 0.000121080 11 6 -0.000099290 -0.000016670 0.000009714 12 6 -0.000053155 0.000078854 0.000193978 13 6 0.000017534 -0.000039430 -0.000286437 14 6 -0.000044406 -0.000077285 -0.000018080 15 6 -0.000028999 0.000119665 0.000108921 16 6 -0.000161483 0.000027287 0.000107031 17 6 -0.000070853 0.000084197 -0.000203574 18 6 -0.000084117 -0.000136194 0.000204079 19 6 -0.026635708 0.015595564 -0.024110827 20 6 0.000203989 -0.000038756 -0.000053919 21 6 -0.000157425 0.000091952 -0.000210693 22 6 0.000360018 -0.000128909 -0.000171148 23 6 -0.000592774 0.000326241 -0.000749923 24 6 -0.000161895 -0.000031908 0.000364606 25 6 -0.000136361 0.000176232 0.000005606 26 6 -0.000034930 -0.000083737 0.000095380 27 6 -0.000089524 0.000035935 0.000111262 28 6 0.000042746 -0.000036297 -0.000035562 29 6 -0.000014798 0.000045233 0.000049576 30 6 -0.000120612 0.000038230 0.000095656 31 6 0.000018755 -0.000061343 -0.000039586 32 1 0.000006609 0.000012155 -0.000041117 33 1 0.000084120 0.000064862 -0.000022285 34 1 -0.000012554 -0.000139242 -0.000052557 35 1 0.000107071 0.000070645 -0.000060335 36 1 0.000012571 0.000059927 0.000023401 37 1 0.000013712 -0.000039330 0.000072190 38 1 0.000004780 -0.000001108 0.000029816 39 1 0.000032336 -0.000010657 0.000042772 40 1 -0.000004302 -0.000036865 0.000005102 41 1 0.000059204 0.000034953 -0.000052349 42 1 0.000027213 -0.000053714 -0.000027564 43 1 0.000046953 -0.000000358 -0.000062626 44 1 -0.000023077 -0.000085470 -0.000057007 45 1 0.000111663 0.000108838 0.000023444 46 1 -0.000019325 -0.000031310 -0.000071745 47 1 0.000028275 -0.000058401 -0.000019203 48 1 0.000024999 -0.000052913 -0.000013706 ------------------------------------------------------------------- Cartesian Forces: Max 0.027153045 RMS 0.004666977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040001444 RMS 0.002482007 Search for a local minimum. Step number 98 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 55 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312574 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31786 -0.00025 0.00000 -0.00031 -0.00031 3.31754 R2 3.26983 -0.00012 0.00000 -0.00015 -0.00015 3.26968 R3 2.58086 -0.00001 0.00000 -0.00001 -0.00001 2.58085 R4 2.54679 0.00001 0.00000 0.00001 0.00001 2.54680 R5 2.66348 -0.00003 0.00000 -0.00004 -0.00004 2.66344 R6 1.84277 0.00001 0.00000 0.00001 0.00001 1.84278 R7 2.57198 -0.00009 0.00000 -0.00011 -0.00011 2.57186 R8 2.55903 0.00004 0.00000 0.00004 0.00004 2.55907 R9 2.73522 -0.00002 0.00000 -0.00002 -0.00002 2.73520 R10 2.50381 0.00001 0.00000 0.00001 0.00001 2.50382 R11 2.57868 0.00001 0.00000 0.00002 0.00002 2.57869 R12 2.49809 -0.00001 0.00000 -0.00002 -0.00002 2.49807 R13 2.46443 0.00003 0.00000 0.00004 0.00004 2.46447 R14 2.61711 0.00005 0.00000 0.00007 0.00007 2.61718 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04309 -0.00001 0.00000 -0.00002 -0.00002 2.04308 R17 2.04239 -0.00001 0.00000 -0.00001 -0.00001 2.04238 R18 2.94884 0.00020 0.00000 0.00025 0.00025 2.94909 R19 2.06203 -0.00002 0.00000 -0.00002 -0.00002 2.06201 R20 2.06038 -0.00003 0.00000 -0.00003 -0.00003 2.06034 R21 2.97302 -0.00010 0.00000 -0.00013 -0.00013 2.97289 R22 2.88841 -0.00011 0.00000 -0.00014 -0.00014 2.88827 R23 2.91146 0.00001 0.00000 0.00002 0.00002 2.91147 R24 2.84913 -0.00000 0.00000 -0.00000 -0.00000 2.84913 R25 2.06492 -0.00003 0.00000 -0.00004 -0.00004 2.06488 R26 2.06296 -0.00001 0.00000 -0.00002 -0.00002 2.06295 R27 2.06595 0.00001 0.00000 0.00001 0.00001 2.06596 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59515 0.00000 0.00000 0.00000 0.00000 2.59515 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78253 0.00001 0.00000 0.00001 0.00001 2.78254 R32 2.70688 0.00084 0.00000 0.00104 0.00104 2.70792 R33 2.65631 -0.00011 0.00000 -0.00013 -0.00013 2.65617 R34 2.65574 -0.00013 0.00000 -0.00017 -0.00017 2.65557 R35 2.62252 0.00011 0.00000 0.00014 0.00014 2.62266 R36 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R37 2.65612 -0.00030 0.00000 -0.00038 -0.00038 2.65574 R38 2.04946 0.00003 0.00000 0.00004 0.00004 2.04949 R39 2.65432 -0.00035 0.00000 -0.00043 -0.00043 2.65389 R40 2.62451 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04762 -0.00001 0.00000 -0.00001 -0.00001 2.04761 R43 2.64195 -0.00002 0.00000 -0.00003 -0.00003 2.64193 R44 2.64229 0.00004 0.00000 0.00006 0.00006 2.64234 R45 2.62588 0.00001 0.00000 0.00001 0.00001 2.62590 R46 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R47 2.62616 -0.00002 0.00000 -0.00003 -0.00003 2.62613 R48 2.63533 0.00002 0.00000 0.00002 0.00002 2.63535 R49 2.04775 0.00001 0.00000 0.00001 0.00001 2.04777 R50 2.62209 -0.00001 0.00000 -0.00001 -0.00001 2.62208 R51 2.04847 -0.00001 0.00000 -0.00001 -0.00001 2.04845 A1 1.55607 0.00005 0.00000 0.00006 0.00006 1.55613 A2 1.86802 0.00010 0.00000 0.00013 0.00013 1.86815 A3 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A4 2.10235 -0.00009 0.00000 -0.00011 -0.00011 2.10223 A5 2.26457 0.00009 0.00000 0.00011 0.00011 2.26468 A6 1.78273 0.00006 0.00000 0.00008 0.00008 1.78281 A7 1.78635 0.00005 0.00000 0.00006 0.00006 1.78641 A8 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A9 2.01448 -0.00008 0.00000 -0.00009 -0.00009 2.01439 A10 2.12059 0.00008 0.00000 0.00009 0.00009 2.12069 A11 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A12 1.92903 -0.00004 0.00000 -0.00005 -0.00005 1.92898 A13 2.14132 0.00013 0.00000 0.00016 0.00016 2.14149 A14 2.21284 -0.00009 0.00000 -0.00012 -0.00012 2.21272 A15 1.95512 -0.00007 0.00000 -0.00008 -0.00008 1.95503 A16 1.90910 0.00008 0.00000 0.00010 0.00010 1.90920 A17 1.85737 -0.00008 0.00000 -0.00010 -0.00010 1.85728 A18 1.92488 -0.00006 0.00000 -0.00008 -0.00008 1.92480 A19 1.91522 0.00012 0.00000 0.00015 0.00015 1.91537 A20 1.90036 0.00001 0.00000 0.00001 0.00001 1.90037 A21 1.91848 0.00000 0.00000 0.00001 0.00001 1.91848 A22 1.92522 -0.00009 0.00000 -0.00011 -0.00011 1.92511 A23 1.86713 0.00007 0.00000 0.00009 0.00009 1.86721 A24 1.91614 0.00008 0.00000 0.00010 0.00010 1.91625 A25 1.90671 -0.00003 0.00000 -0.00003 -0.00003 1.90668 A26 1.92957 -0.00004 0.00000 -0.00006 -0.00006 1.92951 A27 1.93782 0.00003 0.00000 0.00004 0.00004 1.93786 A28 1.92630 -0.00004 0.00000 -0.00005 -0.00005 1.92625 A29 1.88585 -0.00005 0.00000 -0.00006 -0.00006 1.88579 A30 1.91501 0.00001 0.00000 0.00001 0.00001 1.91502 A31 1.90602 0.00001 0.00000 0.00001 0.00001 1.90603 A32 1.89195 0.00004 0.00000 0.00005 0.00005 1.89200 A33 1.91459 0.00008 0.00000 0.00010 0.00010 1.91469 A34 1.92968 0.00006 0.00000 0.00008 0.00008 1.92975 A35 1.92675 0.00005 0.00000 0.00006 0.00006 1.92681 A36 1.90272 -0.00007 0.00000 -0.00009 -0.00009 1.90263 A37 1.89512 -0.00008 0.00000 -0.00010 -0.00010 1.89502 A38 1.89440 -0.00004 0.00000 -0.00006 -0.00006 1.89435 A39 1.98088 0.00001 0.00000 0.00001 0.00001 1.98089 A40 2.13910 -0.00006 0.00000 -0.00007 -0.00007 2.13902 A41 2.16318 0.00005 0.00000 0.00006 0.00006 2.16324 A42 1.93145 0.00003 0.00000 0.00004 0.00004 1.93149 A43 2.11031 -0.00002 0.00000 -0.00002 -0.00002 2.11028 A44 2.24108 -0.00001 0.00000 -0.00002 -0.00002 2.24106 A45 1.98898 -0.00009 0.00000 -0.00011 -0.00011 1.98887 A46 2.08428 -0.00006 0.00000 -0.00007 -0.00007 2.08421 A47 2.20986 0.00015 0.00000 0.00018 0.00018 2.21005 A48 2.11840 -0.00001 0.00000 -0.00002 -0.00002 2.11839 A49 2.09308 0.00008 0.00000 0.00010 0.00010 2.09318 A50 2.07171 -0.00007 0.00000 -0.00009 -0.00009 2.07162 A51 2.11046 -0.00005 0.00000 -0.00007 -0.00007 2.11039 A52 2.09533 0.00011 0.00000 0.00014 0.00014 2.09547 A53 2.07720 -0.00006 0.00000 -0.00007 -0.00007 2.07713 A54 2.09320 0.00011 0.00000 0.00014 0.00014 2.09334 A55 2.10126 -0.00005 0.00000 -0.00006 -0.00006 2.10120 A56 2.08868 -0.00006 0.00000 -0.00008 -0.00008 2.08860 A57 2.09658 -0.00007 0.00000 -0.00009 -0.00009 2.09650 A58 2.09897 0.00013 0.00000 0.00016 0.00016 2.09913 A59 2.08763 -0.00006 0.00000 -0.00007 -0.00007 2.08756 A60 2.09471 0.00008 0.00000 0.00010 0.00010 2.09481 A61 2.08909 -0.00009 0.00000 -0.00011 -0.00011 2.08898 A62 2.09938 0.00001 0.00000 0.00002 0.00002 2.09940 A63 2.10860 -0.00001 0.00000 -0.00001 -0.00001 2.10859 A64 2.08042 0.00002 0.00000 0.00002 0.00002 2.08044 A65 2.09415 -0.00001 0.00000 -0.00001 -0.00001 2.09414 A66 2.10454 0.00002 0.00000 0.00002 0.00002 2.10456 A67 2.13471 -0.00000 0.00000 -0.00000 -0.00000 2.13470 A68 2.04338 -0.00002 0.00000 -0.00002 -0.00002 2.04336 A69 2.09290 0.00001 0.00000 0.00001 0.00001 2.09291 A70 2.08945 0.00007 0.00000 0.00009 0.00009 2.08954 A71 2.10077 -0.00008 0.00000 -0.00010 -0.00010 2.10067 A72 2.07161 0.00004 0.00000 0.00005 0.00005 2.07165 A73 2.07460 -0.00003 0.00000 -0.00003 -0.00003 2.07456 A74 2.13698 -0.00001 0.00000 -0.00001 -0.00001 2.13697 A75 2.06362 0.00003 0.00000 0.00004 0.00004 2.06366 A76 2.09494 -0.00007 0.00000 -0.00008 -0.00008 2.09486 A77 2.12462 0.00004 0.00000 0.00004 0.00004 2.12467 A78 2.07943 -0.00004 0.00000 -0.00005 -0.00005 2.07939 A79 2.12622 -0.00006 0.00000 -0.00007 -0.00007 2.12614 A80 2.07753 0.00010 0.00000 0.00012 0.00012 2.07766 A81 2.08225 0.00002 0.00000 0.00002 0.00002 2.08227 A82 2.05083 -0.00004 0.00000 -0.00005 -0.00005 2.05079 A83 2.15006 0.00002 0.00000 0.00003 0.00003 2.15009 A84 3.13906 0.00007 0.00000 0.00009 0.00009 3.13915 A85 3.14466 -0.00001 0.00000 -0.00001 -0.00001 3.14465 D1 -0.00095 0.00002 0.00000 0.00002 0.00002 -0.00092 D2 3.13271 0.00003 0.00000 0.00003 0.00003 3.13275 D3 0.00826 -0.00003 0.00000 -0.00004 -0.00004 0.00823 D4 -3.10721 -0.00004 0.00000 -0.00005 -0.00005 -3.10726 D5 1.15953 0.00010 0.00000 0.00012 0.00012 1.15965 D6 -0.95581 0.00004 0.00000 0.00005 0.00005 -0.95576 D7 -3.05534 0.00010 0.00000 0.00013 0.00013 -3.05521 D8 0.01076 -0.00000 0.00000 -0.00000 -0.00000 0.01076 D9 3.06356 -0.00002 0.00000 -0.00003 -0.00003 3.06353 D10 -0.01323 0.00001 0.00000 0.00001 0.00001 -0.01322 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-0.03613 -0.00002 0.00000 -0.00003 -0.00003 -0.03616 D49 -3.14052 -0.00002 0.00000 -0.00003 -0.00003 -3.14054 D50 2.03981 0.00001 0.00000 0.00001 0.00001 2.03982 D51 -1.06457 0.00001 0.00000 0.00001 0.00001 -1.06456 D52 -2.13288 0.00007 0.00000 0.00008 0.00008 -2.13280 D53 1.04592 0.00007 0.00000 0.00008 0.00008 1.04600 D54 0.99898 -0.00001 0.00000 -0.00001 -0.00001 0.99897 D55 3.09796 -0.00001 0.00000 -0.00001 -0.00001 3.09795 D56 -1.08875 0.00001 0.00000 0.00001 0.00001 -1.08874 D57 -1.13507 0.00001 0.00000 0.00002 0.00002 -1.13506 D58 0.96390 0.00001 0.00000 0.00002 0.00002 0.96392 D59 3.06038 0.00003 0.00000 0.00004 0.00004 3.06042 D60 3.07668 -0.00004 0.00000 -0.00005 -0.00005 3.07662 D61 -1.10753 -0.00004 0.00000 -0.00005 -0.00005 -1.10758 D62 0.98895 -0.00002 0.00000 -0.00003 -0.00003 0.98892 D63 2.35307 -0.00000 0.00000 -0.00000 -0.00000 2.35307 D64 -0.79729 0.00001 0.00000 0.00001 0.00001 -0.79728 D65 -1.78921 0.00002 0.00000 0.00002 0.00002 -1.78919 D66 1.34361 0.00002 0.00000 0.00003 0.00003 1.34364 D67 0.29089 0.00005 0.00000 0.00007 0.00007 0.29095 D68 -2.85948 0.00006 0.00000 0.00008 0.00008 -2.85940 D69 -0.01385 0.00004 0.00000 0.00004 0.00004 -0.01380 D70 3.13985 0.00001 0.00000 0.00001 0.00001 3.13986 D71 3.09915 0.00005 0.00000 0.00006 0.00006 3.09921 D72 -0.03034 0.00002 0.00000 0.00003 0.00003 -0.03032 D73 2.87437 0.00001 0.00000 0.00001 0.00001 2.87438 D74 -0.26729 -0.00000 0.00000 -0.00001 -0.00001 -0.26730 D75 -0.27992 0.00003 0.00000 0.00004 0.00004 -0.27988 D76 2.86160 0.00002 0.00000 0.00003 0.00003 2.86163 D77 3.12898 -0.00001 0.00000 -0.00001 -0.00001 3.12897 D78 -0.03436 -0.00000 0.00000 -0.00000 -0.00000 -0.03436 D79 -0.01254 0.00000 0.00000 0.00000 0.00000 -0.01253 D80 3.10730 0.00001 0.00000 0.00001 0.00001 3.10731 D81 -3.13279 0.00002 0.00000 0.00003 0.00003 -3.13276 D82 0.00361 -0.00001 0.00000 -0.00001 -0.00001 0.00360 D83 0.00874 0.00001 0.00000 0.00001 0.00001 0.00875 D84 -3.13805 -0.00002 0.00000 -0.00002 -0.00002 -3.13807 D85 0.00708 -0.00001 0.00000 -0.00002 -0.00002 0.00706 D86 3.13831 -0.00001 0.00000 -0.00001 -0.00001 3.13831 D87 -3.11299 -0.00002 0.00000 -0.00002 -0.00002 -3.11301 D88 0.01825 -0.00001 0.00000 -0.00002 -0.00002 0.01823 D89 3.14152 -0.00001 0.00000 -0.00001 -0.00001 3.14151 D90 0.00234 0.00001 0.00000 0.00001 0.00001 0.00234 D91 0.01021 -0.00001 0.00000 -0.00002 -0.00002 0.01019 D92 -3.12898 0.00000 0.00000 0.00000 0.00000 -3.12897 D93 3.13792 0.00002 0.00000 0.00003 0.00003 3.13795 D94 -0.00121 0.00001 0.00000 0.00001 0.00001 -0.00120 D95 -0.00608 0.00001 0.00000 0.00001 0.00001 -0.00607 D96 3.13797 -0.00000 0.00000 -0.00001 -0.00001 3.13797 D97 0.00047 -0.00002 0.00000 -0.00002 -0.00002 0.00044 D98 -3.13589 0.00001 0.00000 0.00002 0.00002 -3.13588 D99 3.13958 -0.00000 0.00000 -0.00001 -0.00001 3.13958 D100 0.00322 0.00002 0.00000 0.00003 0.00003 0.00325 D101 -3.10608 -0.00004 0.00000 -0.00005 -0.00005 -3.10613 D102 0.02284 -0.00002 0.00000 -0.00003 -0.00003 0.02281 D103 0.00019 -0.00004 0.00000 -0.00005 -0.00005 0.00015 D104 3.12912 -0.00002 0.00000 -0.00003 -0.00003 3.12909 D105 -0.02859 0.00006 0.00000 0.00007 0.00007 -0.02852 D106 3.10369 0.00002 0.00000 0.00003 0.00003 3.10372 D107 -3.13420 0.00005 0.00000 0.00007 0.00007 -3.13414 D108 -0.00193 0.00002 0.00000 0.00003 0.00003 -0.00190 D109 3.14130 0.00002 0.00000 0.00003 0.00003 3.14133 D110 0.00173 0.00002 0.00000 0.00003 0.00003 0.00176 D111 0.01246 0.00001 0.00000 0.00001 0.00001 0.01247 D112 -3.12711 0.00001 0.00000 0.00001 0.00001 -3.12710 D113 -3.14149 0.00001 0.00000 0.00001 0.00001 -3.14149 D114 -0.00250 0.00001 0.00000 0.00002 0.00002 -0.00248 D115 -0.00193 0.00001 0.00000 0.00001 0.00001 -0.00192 D116 3.13707 0.00001 0.00000 0.00002 0.00002 3.13709 D117 0.00021 -0.00002 0.00000 -0.00003 -0.00003 0.00019 D118 -3.14152 -0.00001 0.00000 -0.00002 -0.00002 -3.14154 D119 -3.13874 -0.00003 0.00000 -0.00003 -0.00003 -3.13877 D120 0.00272 -0.00002 0.00000 -0.00002 -0.00002 0.00269 D121 3.13417 -0.00003 0.00000 -0.00003 -0.00003 3.13414 D122 0.00174 0.00000 0.00000 0.00001 0.00001 0.00174 D123 -0.00729 -0.00003 0.00000 -0.00004 -0.00004 -0.00733 D124 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 Item Value Threshold Converged? Maximum Force 0.040001 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032357 0.000006 NO RMS Displacement 0.003126 0.000004 NO Predicted change in Energy=-2.429052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012337 7.926227 6.661116 2 9 0 -2.053434 10.787851 2.830207 3 9 0 2.379540 9.531128 -0.063439 4 8 0 1.079469 8.397721 4.427027 5 7 0 1.115798 11.146332 5.106265 6 7 0 2.107261 10.854819 5.991853 7 7 0 2.785558 12.454267 4.525133 8 7 0 -0.512390 7.354888 6.481452 9 7 0 3.798652 4.315509 12.034828 10 6 0 3.078185 11.667135 5.600720 11 6 0 1.546682 12.092761 4.238811 12 6 0 -0.122534 10.397096 5.118767 13 6 0 -0.071385 9.166468 4.160443 14 6 0 -1.366419 8.292726 4.345832 15 6 0 -1.341699 7.063546 3.417276 16 6 0 -1.496336 7.844773 5.779568 17 6 0 -2.216992 7.249849 8.040848 18 6 0 -0.890731 7.017846 7.770387 19 6 0 3.002648 4.781663 11.309082 20 6 0 0.108191 6.452907 8.692951 21 6 0 -0.126684 6.391101 10.077395 22 6 0 0.815329 5.843052 10.936694 23 6 0 2.027238 5.348243 10.425360 24 6 0 2.276822 5.415336 9.044969 25 6 0 1.325982 5.961592 8.192578 26 6 0 0.043366 9.656286 2.717206 27 6 0 1.171929 9.351737 1.950309 28 6 0 1.281006 9.839581 0.653775 29 6 0 0.301136 10.634650 0.071576 30 6 0 -0.830057 10.945901 0.825467 31 6 0 -0.935999 10.455115 2.118985 32 1 0 4.029504 11.698521 6.113451 33 1 0 0.930534 12.473402 3.436590 34 1 0 0.969976 8.019318 5.319076 35 1 0 -2.231434 8.912812 4.098424 36 1 0 -2.762818 7.041428 8.948911 37 1 0 -1.045614 6.792985 10.491242 38 1 0 0.626529 5.802454 12.003907 39 1 0 3.213085 5.036944 8.649336 40 1 0 1.516969 6.008211 7.127016 41 1 0 1.961297 8.746598 2.374824 42 1 0 0.428443 10.997466 -0.941545 43 1 0 -1.629603 11.561172 0.428969 44 1 0 -0.947567 11.056314 4.844175 45 1 0 -0.267657 10.058899 6.145065 46 1 0 -0.444849 6.472615 3.612708 47 1 0 -2.223209 6.438684 3.583726 48 1 0 -1.330743 7.377083 2.370640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876910 0.000000 3 F 8.767422 5.440937 0.000000 4 O 4.685759 4.251781 4.810310 0.000000 5 N 5.461514 3.918288 5.561633 2.831528 0.000000 6 N 5.935895 5.226076 6.204261 3.089073 1.360972 7 N 7.660363 5.391249 5.455693 4.401810 2.199206 8 N 2.570690 5.243247 7.478962 2.800389 4.349389 9 N 9.397002 12.683185 13.250835 9.051909 10.092713 10 C 7.225877 5.897661 6.093712 4.007679 2.089662 11 C 6.634171 4.080170 5.075920 3.729214 1.354203 12 C 4.103047 3.019697 5.819410 2.433273 1.447404 13 C 4.054721 2.885642 4.897059 1.409434 2.494764 14 C 2.864246 2.999126 5.916716 2.449487 3.857814 15 C 3.749367 3.836882 5.661445 2.943072 5.055801 16 C 1.755569 4.203664 7.211583 2.961400 4.263435 17 C 1.730238 6.300396 9.592279 5.024338 5.907779 18 C 2.560635 6.322198 8.853253 4.118713 5.307363 19 C 8.226295 11.555500 12.340174 8.008568 9.085381 20 C 4.004588 7.605007 9.555566 4.787879 5.992314 21 C 4.728063 8.692843 10.907678 6.116207 6.990574 22 C 6.105015 9.919474 11.706903 6.997990 7.887266 23 C 6.798004 10.194487 11.297590 6.795408 7.920943 24 C 6.321593 9.286458 9.995669 5.626159 7.050226 25 C 5.002618 7.966696 9.056125 4.491644 6.037470 26 C 5.280611 2.385326 3.633918 2.362411 3.012964 27 C 6.460021 3.638628 2.354927 2.655716 3.630948 28 C 7.627704 4.093234 1.347707 4.044380 4.643227 29 C 7.857270 3.630084 2.357064 4.957782 5.125776 30 C 6.923552 2.353851 3.618459 4.807364 4.706566 31 C 5.597983 1.365728 4.075478 3.690805 3.689376 32 H 8.007351 6.972170 6.750848 4.737300 3.131935 33 H 6.827928 3.480352 4.796540 4.196942 2.140853 34 H 4.203398 4.795857 5.765753 0.975156 3.137638 35 H 2.854917 2.270644 6.242155 3.366806 4.148291 36 H 2.465590 7.209539 10.670750 6.086882 6.830800 37 H 4.452203 8.698627 11.429366 6.623131 7.254055 38 H 6.804203 10.779293 12.751349 8.021825 8.739215 39 H 7.145409 9.729924 9.838950 5.803019 7.367265 40 H 4.940695 7.352231 8.053422 3.631956 5.535762 41 H 6.616823 4.526826 2.595292 2.260724 3.732876 42 H 8.892240 4.519929 2.593838 6.000340 6.088565 43 H 7.346049 2.558047 4.520704 5.773298 5.439340 44 H 4.166773 2.313241 6.122132 3.369125 2.081890 45 H 3.513953 3.835186 6.769912 2.743340 2.043420 46 H 4.242379 4.671307 5.553894 2.587025 5.148783 47 H 3.507968 4.417224 6.637041 3.931496 5.969007 48 H 4.640852 3.516649 4.932631 3.328596 5.260841 6 7 8 9 10 6 N 0.000000 7 N 2.273673 0.000000 8 N 4.399067 6.380228 0.000000 9 N 9.063164 11.120309 7.659171 0.000000 10 C 1.324966 1.364586 5.680087 9.796082 0.000000 11 C 2.218086 1.321923 5.631754 11.239881 2.093193 12 C 2.437986 3.611281 3.356177 10.009661 3.477051 13 C 3.309243 4.370898 2.977144 10.025713 4.271712 14 C 4.619541 5.881283 2.483904 10.080520 5.719780 15 C 5.735636 6.879061 3.187760 10.403707 6.745060 16 C 4.700144 6.415268 1.304139 8.923054 5.963949 17 C 5.991107 8.029429 2.312665 7.794242 7.314749 18 C 5.183966 7.321301 1.384952 6.890458 6.486574 19 C 8.121445 10.243922 6.502537 1.173725 8.944317 20 C 5.537964 7.781730 2.467674 5.418129 6.750625 21 C 6.450344 8.721855 3.742788 4.852617 7.625505 22 C 7.158096 9.417966 4.888523 3.526969 8.216634 23 C 7.069991 9.267325 5.102033 2.606691 8.019353 24 C 6.240052 8.380590 4.255959 3.530559 7.182619 25 C 5.421924 7.598378 2.872079 4.856601 6.507009 26 C 4.052093 4.314732 4.446891 11.377353 4.644168 27 C 4.412277 4.342720 5.230258 11.574144 4.724446 28 C 5.496225 4.907920 6.584208 12.898926 5.571541 29 C 6.193564 5.414567 7.246045 13.974390 6.272915 30 C 5.943710 5.388448 6.707195 13.821608 6.212696 31 C 4.941690 4.861702 5.368610 12.587122 5.450243 32 H 2.102769 2.154370 6.295345 9.467041 1.081150 33 H 3.245592 2.150908 6.128001 12.194549 3.153717 34 H 3.128276 4.857516 1.997497 8.174408 4.222610 35 H 5.116712 6.155826 3.325818 10.976505 6.167272 36 H 6.855932 8.924859 3.354256 7.746380 8.168529 37 H 6.832541 9.073172 4.083929 5.655745 8.042404 38 H 7.991480 10.239145 5.848478 3.503473 9.022522 39 H 6.490973 8.497559 4.894053 3.510686 7.298746 40 H 5.012649 7.066170 2.519641 5.670797 6.065509 41 H 4.189129 4.364636 4.992032 10.785459 4.492592 42 H 7.135179 6.128852 8.321924 14.979757 7.090192 43 H 6.738603 6.088500 7.454766 14.719428 6.994391 44 H 3.269516 3.999035 4.070701 10.939403 4.141514 45 H 2.509422 4.205246 2.735822 9.176640 3.751986 46 H 5.601546 6.859170 3.002110 9.674323 6.583844 47 H 6.637341 7.884240 3.487571 10.592064 7.714256 48 H 6.085039 6.882120 4.191536 11.361359 6.948137 11 12 13 14 15 11 C 0.000000 12 C 2.536904 0.000000 13 C 3.344768 1.560591 0.000000 14 C 4.789350 2.563796 1.573184 0.000000 15 C 5.857531 3.936241 2.566764 1.540686 0.000000 16 C 5.447870 2.972935 2.529610 1.507693 2.492920 17 C 7.216269 4.778126 4.830590 3.932456 4.709381 18 C 6.645884 4.363548 4.280140 3.684993 4.376647 19 C 10.274275 8.922996 8.931921 8.938857 9.293059 20 C 7.329159 5.327725 5.285762 4.945387 5.505252 21 C 8.330555 6.374638 6.535751 6.164733 6.803355 22 C 9.189960 7.447629 7.599271 7.362091 7.917324 23 C 9.164761 7.633634 7.631005 7.559600 7.962741 24 C 8.259556 6.781586 6.591180 6.605640 6.890662 25 C 7.298782 5.587505 5.336851 5.242200 5.579815 26 C 3.242167 2.518693 1.528405 2.549355 3.021722 27 C 3.590390 3.578762 2.542607 3.647362 3.702180 28 C 4.242627 4.713481 3.818215 4.799261 4.714010 29 C 4.587299 5.070508 4.360409 5.151176 5.161918 30 C 4.314521 4.385681 3.855391 4.440720 4.695949 31 C 3.652294 3.108662 2.564317 3.133694 3.654161 32 H 3.135938 4.463466 5.200271 6.621171 7.589610 33 H 1.080779 2.872232 3.530385 4.856003 5.867705 34 H 4.253528 2.624410 1.934635 2.545722 3.142322 35 H 4.940237 2.773384 2.175776 1.092689 2.162262 36 H 8.140811 5.735993 5.889739 4.970313 5.711309 37 H 8.596541 6.534921 6.830927 6.333893 7.085328 38 H 10.035505 8.311257 8.562920 8.295746 8.899129 39 H 8.486117 7.233430 6.927544 7.077579 7.226869 40 H 6.735307 5.097387 4.614976 4.611716 4.800821 41 H 3.852682 3.820434 2.737978 3.894172 3.850864 42 H 5.411674 6.114850 5.443589 6.204313 6.132573 43 H 4.988614 5.061673 4.699633 5.108211 5.407542 44 H 2.768025 1.091168 2.192419 2.839225 4.258354 45 H 3.325993 1.090287 2.184875 2.750251 4.191245 46 H 5.995352 4.215881 2.774227 2.167849 1.091665 47 H 6.827137 4.736899 3.521896 2.179992 1.093260 48 H 5.831574 4.258221 2.826885 2.177398 1.092645 16 17 18 19 20 16 C 0.000000 17 C 2.446767 0.000000 18 C 2.239180 1.373296 0.000000 19 C 7.758803 6.634602 5.716754 0.000000 20 C 3.605496 2.542997 1.472456 4.244417 0.000000 21 C 4.739244 3.042098 2.509754 3.728279 1.405586 22 C 5.995551 4.422665 3.783686 2.459591 2.430298 23 C 6.342840 5.226422 4.283807 1.432970 2.811452 24 C 5.549931 4.956618 3.771736 2.460603 2.429698 25 C 4.163468 3.772969 2.491533 3.730420 1.405267 26 C 3.876896 6.264290 5.776551 10.312110 6.780513 27 C 4.904468 7.279931 6.601131 10.574674 7.416062 28 C 6.161708 8.573888 7.957688 11.919821 8.801898 29 C 6.602688 9.017047 8.589150 12.955198 9.583960 30 C 5.882520 8.224727 7.979048 12.751221 9.108491 31 C 4.530754 6.854425 6.614772 11.496037 7.766919 32 H 6.745203 7.907228 6.990198 8.711597 7.038962 33 H 5.727430 7.641442 7.201521 11.199671 8.034422 34 H 2.514997 4.261091 3.236372 7.105937 3.818291 35 H 2.123046 4.278828 4.344157 9.821181 5.712676 36 H 3.506291 1.079788 2.212280 6.627031 2.941864 37 H 4.848638 2.754139 2.734521 4.593768 2.163509 38 H 6.886220 5.087868 4.658535 2.677823 3.413824 39 H 6.188548 5.895163 4.640887 2.680242 3.412802 40 H 3.777378 4.039706 2.688924 4.604491 2.152803 41 H 4.935666 7.197375 6.343087 9.829857 6.972356 42 H 7.669263 10.085948 9.668265 13.976430 10.657349 43 H 6.516003 8.767739 8.665112 13.630713 9.869534 44 H 3.389706 5.130238 4.987501 9.837198 6.092541 45 H 2.558436 3.909561 3.503983 8.075344 4.431271 46 H 2.771953 4.832495 4.216916 8.601089 5.110294 47 H 2.706871 4.530338 4.431597 9.472931 5.616031 48 H 3.444843 5.740461 5.429542 10.266948 6.549523 21 22 23 24 25 21 C 0.000000 22 C 1.387854 0.000000 23 C 2.418266 1.405355 0.000000 24 C 2.791928 2.428482 1.404376 0.000000 25 C 2.418109 2.793741 2.419353 1.388908 0.000000 26 C 8.053740 9.093770 9.050448 7.938171 6.728712 27 C 8.746502 9.653660 9.412014 8.188422 7.105121 28 C 10.133026 11.042079 10.780206 9.538225 8.477876 29 C 10.876909 11.885898 11.752717 10.567230 9.425415 30 C 10.336301 11.444792 11.474139 10.382681 9.152386 31 C 8.972597 10.103972 10.191014 9.148270 7.886497 32 H 7.820195 8.238999 7.932695 7.151510 6.674141 33 H 9.067105 10.011312 10.040595 9.114971 8.073380 34 H 5.147364 6.026415 5.858889 4.729783 3.552181 35 H 6.821811 8.091238 8.418584 7.551492 6.174707 36 H 2.940341 4.265034 5.290691 5.296355 4.296087 37 H 1.084994 2.136330 3.396179 3.876623 3.405809 38 H 2.150647 1.084545 2.158727 3.410079 3.878245 39 H 3.876487 3.410433 2.158101 1.084571 2.150526 40 H 3.398962 3.877270 3.402206 2.146491 1.083547 41 H 8.320916 9.113147 8.738667 7.462419 6.481215 42 H 11.955911 12.954158 12.793607 11.589096 10.468897 43 H 11.049006 12.210113 12.324804 11.281264 10.018204 44 H 7.058658 8.210035 8.519458 7.737182 6.506690 45 H 5.379204 6.473479 6.765925 6.037093 4.849734 46 H 6.473025 7.458228 7.334007 6.167236 4.936821 47 H 6.823886 7.978322 8.127934 7.150014 5.836599 48 H 7.862315 8.963044 8.959394 7.836431 6.554141 26 27 28 29 30 26 C 0.000000 27 C 1.398048 0.000000 28 C 2.413110 1.389564 0.000000 29 C 2.832490 2.435936 1.389689 0.000000 30 C 2.450440 2.795457 2.389563 1.394570 0.000000 31 C 1.398267 2.385216 2.727789 2.398878 1.387546 32 H 5.620898 5.568203 6.388894 7.178914 7.221118 33 H 3.039856 3.465848 3.847584 3.885932 3.500130 34 H 3.210607 3.628322 5.017482 5.901149 5.656636 35 H 2.763192 4.048448 5.006170 5.059064 4.099946 36 H 7.317533 8.354651 9.643208 10.055154 9.217962 37 H 8.355837 9.187614 10.557967 11.186669 10.522376 38 H 10.071490 10.675660 12.064503 12.877752 12.390892 39 H 8.159388 8.225614 9.525085 10.648555 10.605456 40 H 5.909854 6.172237 7.525817 8.524166 8.342592 41 H 2.150167 1.081438 2.149283 3.409666 3.876738 42 H 3.915802 3.409401 2.147698 1.083631 2.169979 43 H 3.415179 3.878745 3.389109 2.171157 1.083994 44 H 2.732402 3.971437 4.899636 4.951238 4.021942 45 H 3.465407 4.490932 5.709704 6.127175 5.422287 46 H 3.343058 3.696875 4.803158 5.515310 5.284637 47 H 4.030035 4.762446 5.694755 6.026080 5.464785 48 H 2.683850 3.215479 3.979039 4.308185 3.921060 31 32 33 34 35 31 C 0.000000 32 H 6.492922 0.000000 33 H 3.048526 4.167690 0.000000 34 H 4.450441 4.850595 4.835718 0.000000 35 H 2.824009 7.142818 4.807688 3.540812 0.000000 36 H 7.851014 8.709993 8.575131 5.297709 5.226057 37 H 9.138813 8.305791 9.270406 5.684875 6.838711 38 H 11.036323 9.002295 10.862453 7.051199 8.963200 39 H 9.445473 7.174528 9.363956 5.001673 8.085540 40 H 7.132488 6.302363 7.467385 2.759058 5.626687 41 H 3.373249 5.193136 4.009849 3.190654 4.536234 42 H 3.394508 7.951861 4.647424 6.953991 6.068114 43 H 2.135557 8.022325 4.053671 6.573864 4.565184 44 H 2.790741 5.176362 2.741660 3.622960 2.607501 45 H 4.100364 4.599452 3.821168 2.524655 3.059195 46 H 4.281675 7.320085 6.158908 2.702908 3.063065 47 H 4.464761 8.553468 6.810695 3.963114 2.527112 48 H 3.113428 7.836817 5.676451 3.794608 2.480917 36 37 38 39 40 36 H 0.000000 37 H 2.321487 0.000000 38 H 4.728185 2.462797 0.000000 39 H 6.310239 4.961130 4.304581 0.000000 40 H 4.764810 4.301246 4.961782 2.477424 0.000000 41 H 8.273058 8.873239 10.157206 7.395811 5.502683 42 H 11.120049 12.270254 13.950344 11.630436 9.548781 43 H 9.710905 11.150157 13.123725 11.558184 9.252034 44 H 6.021902 7.076366 9.019012 8.247611 6.063715 45 H 4.815860 5.491873 7.296775 6.603558 4.534004 46 H 5.845647 6.912148 8.485823 6.388213 4.051514 47 H 5.425835 7.016127 8.912084 7.561652 5.170023 48 H 6.740709 8.146573 9.955411 8.095965 5.710200 41 42 43 44 45 41 H 0.000000 42 H 4.291194 0.000000 43 H 4.960115 2.536065 0.000000 44 H 4.460266 5.947388 4.496009 0.000000 45 H 4.572208 7.182305 6.065103 1.774663 0.000000 46 H 3.534530 6.479053 6.118272 4.772791 4.393821 47 H 4.929301 6.949232 6.045225 4.953635 4.846710 48 H 3.565546 5.212722 4.622338 4.449937 4.750639 46 47 48 46 H 0.000000 47 H 1.778919 0.000000 48 H 1.773585 1.774448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318738 0.0727061 0.0650530 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.8684982542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.8098755878 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000596 -0.000255 0.000381 Rot= 1.000000 0.000001 -0.000015 -0.000018 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48156792 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000187004 -0.000114781 -0.000020685 2 9 0.000025811 0.000063305 0.000016495 3 9 -0.000011939 0.000004742 -0.000012532 4 8 -0.000057032 0.000072967 0.000127781 5 7 0.000005069 0.000046885 0.000095268 6 7 -0.000065595 -0.000020430 -0.000113309 7 7 -0.000033113 -0.000031607 -0.000037480 8 7 0.000040901 0.000062572 -0.000000344 9 7 -0.015853320 0.009287649 -0.014483260 10 6 0.000058577 -0.000012809 0.000094539 11 6 -0.000083786 -0.000019719 0.000016085 12 6 -0.000049627 0.000046970 0.000150129 13 6 0.000026032 -0.000022414 -0.000225428 14 6 -0.000044442 -0.000085815 -0.000012189 15 6 -0.000033640 0.000103377 0.000100287 16 6 -0.000101554 0.000014218 0.000091116 17 6 -0.000087862 0.000071064 -0.000143964 18 6 -0.000024237 -0.000128255 0.000153099 19 6 0.015455600 -0.009046645 0.014219683 20 6 0.000060546 0.000028018 -0.000134535 21 6 -0.000046121 0.000007623 0.000000200 22 6 -0.000267028 0.000130258 0.000083432 23 6 0.000573654 -0.000361331 0.000366404 24 6 -0.000033102 0.000005597 -0.000347225 25 6 0.000067084 0.000076685 0.000066636 26 6 -0.000040615 -0.000056441 0.000060980 27 6 -0.000068509 0.000028258 0.000094769 28 6 0.000044008 -0.000036240 -0.000036311 29 6 -0.000018538 0.000051187 0.000038312 30 6 -0.000092820 0.000026109 0.000083620 31 6 0.000022738 -0.000058915 -0.000038445 32 1 0.000007621 0.000009206 -0.000035346 33 1 0.000070666 0.000056734 -0.000019473 34 1 -0.000017157 -0.000120072 -0.000063698 35 1 0.000088350 0.000071091 -0.000057547 36 1 0.000010831 0.000059423 0.000027612 37 1 0.000021928 -0.000044749 0.000074879 38 1 0.000016108 -0.000001689 -0.000001944 39 1 0.000007018 -0.000001333 0.000050303 40 1 0.000011428 -0.000042418 0.000009015 41 1 0.000053314 0.000033873 -0.000043427 42 1 0.000020741 -0.000051016 -0.000022900 43 1 0.000038882 0.000000771 -0.000054134 44 1 -0.000023197 -0.000073615 -0.000057857 45 1 0.000103400 0.000089721 0.000027929 46 1 -0.000011002 -0.000025989 -0.000061684 47 1 0.000025024 -0.000049704 -0.000014616 48 1 0.000021900 -0.000042316 -0.000010240 ------------------------------------------------------------------- Cartesian Forces: Max 0.015853320 RMS 0.002727979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023395484 RMS 0.001451948 Search for a local minimum. Step number 99 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 55 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313801 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31754 -0.00016 0.00000 -0.00035 -0.00035 3.31719 R2 3.26968 -0.00012 0.00000 -0.00025 -0.00025 3.26942 R3 2.58085 0.00000 0.00000 0.00001 0.00001 2.58086 R4 2.54680 -0.00000 0.00000 -0.00001 -0.00001 2.54679 R5 2.66344 -0.00002 0.00000 -0.00005 -0.00005 2.66340 R6 1.84278 -0.00001 0.00000 -0.00002 -0.00002 1.84276 R7 2.57186 -0.00006 0.00000 -0.00012 -0.00012 2.57174 R8 2.55907 0.00002 0.00000 0.00005 0.00005 2.55913 R9 2.73520 -0.00002 0.00000 -0.00004 -0.00004 2.73516 R10 2.50382 0.00000 0.00000 0.00001 0.00001 2.50383 R11 2.57869 0.00001 0.00000 0.00002 0.00002 2.57872 R12 2.49807 -0.00001 0.00000 -0.00003 -0.00003 2.49804 R13 2.46447 0.00001 0.00000 0.00002 0.00002 2.46449 R14 2.61718 0.00003 0.00000 0.00007 0.00007 2.61725 R15 2.21802 -0.02340 0.00000 -0.05000 -0.05000 2.16802 R16 2.04308 -0.00001 0.00000 -0.00002 -0.00002 2.04306 R17 2.04238 -0.00001 0.00000 -0.00001 -0.00001 2.04236 R18 2.94909 0.00014 0.00000 0.00031 0.00031 2.94940 R19 2.06201 -0.00001 0.00000 -0.00003 -0.00003 2.06198 R20 2.06034 -0.00002 0.00000 -0.00003 -0.00003 2.06031 R21 2.97289 -0.00006 0.00000 -0.00013 -0.00013 2.97276 R22 2.88827 -0.00008 0.00000 -0.00018 -0.00018 2.88809 R23 2.91147 0.00000 0.00000 0.00000 0.00000 2.91148 R24 2.84913 0.00001 0.00000 0.00001 0.00001 2.84914 R25 2.06488 -0.00002 0.00000 -0.00003 -0.00003 2.06485 R26 2.06295 -0.00001 0.00000 -0.00001 -0.00001 2.06293 R27 2.06596 0.00001 0.00000 0.00001 0.00001 2.06598 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R29 2.59515 0.00002 0.00000 0.00005 0.00005 2.59520 R30 2.04050 0.00001 0.00000 0.00001 0.00001 2.04052 R31 2.78254 -0.00006 0.00000 -0.00014 -0.00014 2.78240 R32 2.70792 -0.00053 0.00000 -0.00113 -0.00113 2.70679 R33 2.65617 0.00007 0.00000 0.00016 0.00016 2.65633 R34 2.65557 0.00005 0.00000 0.00011 0.00011 2.65568 R35 2.62266 -0.00007 0.00000 -0.00016 -0.00016 2.62251 R36 2.05034 -0.00001 0.00000 -0.00001 -0.00001 2.05033 R37 2.65574 0.00022 0.00000 0.00047 0.00047 2.65621 R38 2.04949 -0.00000 0.00000 -0.00001 -0.00001 2.04948 R39 2.65389 0.00020 0.00000 0.00042 0.00042 2.65431 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62451 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04761 -0.00001 0.00000 -0.00002 -0.00002 2.04759 R43 2.64193 -0.00001 0.00000 -0.00003 -0.00003 2.64190 R44 2.64234 0.00002 0.00000 0.00005 0.00005 2.64239 R45 2.62590 0.00001 0.00000 0.00002 0.00002 2.62591 R46 2.04362 0.00000 0.00000 0.00001 0.00001 2.04363 R47 2.62613 -0.00001 0.00000 -0.00003 -0.00003 2.62611 R48 2.63535 0.00001 0.00000 0.00002 0.00002 2.63538 R49 2.04777 0.00001 0.00000 0.00001 0.00001 2.04778 R50 2.62208 -0.00001 0.00000 -0.00001 -0.00001 2.62207 R51 2.04845 -0.00001 0.00000 -0.00002 -0.00002 2.04843 A1 1.55613 0.00004 0.00000 0.00009 0.00009 1.55623 A2 1.86815 0.00008 0.00000 0.00017 0.00017 1.86832 A3 1.91210 0.00000 0.00000 0.00001 0.00001 1.91211 A4 2.10223 -0.00008 0.00000 -0.00017 -0.00017 2.10206 A5 2.26468 0.00007 0.00000 0.00016 0.00016 2.26483 A6 1.78281 0.00004 0.00000 0.00009 0.00009 1.78289 A7 1.78641 0.00004 0.00000 0.00008 0.00008 1.78649 A8 1.96730 -0.00002 0.00000 -0.00004 -0.00004 1.96725 A9 2.01439 -0.00005 0.00000 -0.00011 -0.00011 2.01427 A10 2.12069 0.00006 0.00000 0.00013 0.00013 2.12081 A11 2.14809 -0.00001 0.00000 -0.00001 -0.00001 2.14807 A12 1.92898 -0.00003 0.00000 -0.00006 -0.00006 1.92892 A13 2.14149 0.00011 0.00000 0.00023 0.00023 2.14172 A14 2.21272 -0.00008 0.00000 -0.00017 -0.00017 2.21255 A15 1.95503 -0.00006 0.00000 -0.00013 -0.00013 1.95490 A16 1.90920 0.00007 0.00000 0.00016 0.00016 1.90936 A17 1.85728 -0.00007 0.00000 -0.00014 -0.00014 1.85713 A18 1.92480 -0.00006 0.00000 -0.00012 -0.00012 1.92468 A19 1.91537 0.00010 0.00000 0.00022 0.00022 1.91558 A20 1.90037 0.00001 0.00000 0.00003 0.00003 1.90039 A21 1.91848 0.00000 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0.00000 -0.00005 -0.00005 3.13409 D122 0.00174 0.00000 0.00000 0.00001 0.00001 0.00175 D123 -0.00733 -0.00003 0.00000 -0.00006 -0.00006 -0.00739 D124 -3.13972 -0.00000 0.00000 -0.00001 -0.00001 -3.13973 Item Value Threshold Converged? Maximum Force 0.023395 0.000002 NO RMS Force 0.001452 0.000001 NO Maximum Displacement 0.033038 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-5.677121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.011584 7.925495 6.661308 2 9 0 -2.053446 10.787645 2.831170 3 9 0 2.378964 9.531293 -0.063477 4 8 0 1.079761 8.397478 4.427312 5 7 0 1.116127 11.146100 5.106577 6 7 0 2.107574 10.854386 5.992017 7 7 0 2.786063 12.453709 4.525352 8 7 0 -0.511678 7.354512 6.481841 9 7 0 3.781169 4.326629 12.018741 10 6 0 3.078679 11.666503 5.600904 11 6 0 1.547100 12.092503 4.239096 12 6 0 -0.122216 10.396925 5.119312 13 6 0 -0.071098 9.166208 4.160837 14 6 0 -1.365931 8.292285 4.346194 15 6 0 -1.341106 7.063150 3.417577 16 6 0 -1.495688 7.844257 5.779928 17 6 0 -2.216397 7.249359 8.041082 18 6 0 -0.890063 7.017428 7.770794 19 6 0 3.003093 4.782132 11.309280 20 6 0 0.108947 6.452675 8.693260 21 6 0 -0.126044 6.390854 10.077770 22 6 0 0.815945 5.842998 10.937081 23 6 0 2.028160 5.348265 10.425714 24 6 0 2.277780 5.415419 9.045106 25 6 0 1.326863 5.961550 8.192847 26 6 0 0.043384 9.656111 2.717705 27 6 0 1.171817 9.351722 1.950581 28 6 0 1.280588 9.839609 0.654029 29 6 0 0.300532 10.634609 0.072082 30 6 0 -0.830546 10.945799 0.826193 31 6 0 -0.936158 10.454930 2.119699 32 1 0 4.030069 11.697700 6.113491 33 1 0 0.931138 12.473418 3.436872 34 1 0 0.970404 8.018828 5.319260 35 1 0 -2.230973 8.912319 4.098833 36 1 0 -2.762309 7.040997 8.949115 37 1 0 -1.045005 6.792531 10.491731 38 1 0 0.627131 5.802372 12.004285 39 1 0 3.214113 5.037159 8.649548 40 1 0 1.517854 6.008177 7.127295 41 1 0 1.961414 8.746658 2.374785 42 1 0 0.427686 10.997388 -0.941080 43 1 0 -1.630124 11.561049 0.429753 44 1 0 -0.947353 11.056005 4.844760 45 1 0 -0.267079 10.058903 6.145686 46 1 0 -0.444215 6.472231 3.612818 47 1 0 -2.222491 6.438083 3.583963 48 1 0 -1.330215 7.376652 2.370933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876463 0.000000 3 F 8.766945 5.440923 0.000000 4 O 4.685361 4.251770 4.810472 0.000000 5 N 5.461454 3.918183 5.561637 2.831545 0.000000 6 N 5.935666 5.225849 6.204291 3.088867 1.360908 7 N 7.660270 5.391370 5.455602 4.401600 2.199170 8 N 2.570556 5.243172 7.478995 2.800277 4.349396 9 N 9.369921 12.656971 13.230068 9.027692 10.069044 10 C 7.225711 5.897671 6.093761 4.007432 2.089687 11 C 6.634205 4.080299 5.075817 3.729214 1.354231 12 C 4.102946 3.019587 5.819494 2.433393 1.447383 13 C 4.054403 2.885615 4.897031 1.409408 2.494774 14 C 2.863994 2.999132 5.916466 2.449297 3.857856 15 C 3.749124 3.837078 5.661129 2.942888 5.055808 16 C 1.755384 4.203546 7.211407 2.961176 4.263466 17 C 1.730104 6.299937 9.592103 5.024159 5.907760 18 C 2.560545 6.322016 8.853352 4.118692 5.307427 19 C 8.225613 11.554788 12.340327 8.008210 9.084837 20 C 4.004465 7.604736 9.555695 4.787803 5.992241 21 C 4.727967 8.692518 10.907901 6.116224 6.990574 22 C 6.104835 9.919110 11.707213 6.998005 7.887191 23 C 6.797932 10.194286 11.297960 6.795439 7.920853 24 C 6.321419 9.286190 9.995846 5.626007 7.049975 25 C 5.002480 7.966508 9.056316 4.491554 6.037303 26 C 5.280139 2.385359 3.633935 2.362411 3.012897 27 C 6.459560 3.638630 2.354969 2.655795 3.630868 28 C 7.627187 4.093226 1.347702 4.044469 4.643183 29 C 7.856673 3.630041 2.357023 4.957820 5.125715 30 C 6.922986 2.353811 3.618465 4.807418 4.706521 31 C 5.597468 1.365731 4.075462 3.690815 3.689313 32 H 8.007154 6.972158 6.750881 4.736980 3.131964 33 H 6.828298 3.480868 4.796325 4.197183 2.141006 34 H 4.203098 4.795895 5.765886 0.975145 3.137881 35 H 2.854725 2.270536 6.241752 3.366589 4.148301 36 H 2.465468 7.208960 10.670570 6.086727 6.830757 37 H 4.452323 8.698396 11.429645 6.623268 7.254237 38 H 6.804065 10.778891 12.751653 8.021844 8.739161 39 H 7.145270 9.729788 9.839284 5.802972 7.367045 40 H 4.940552 7.352155 8.053636 3.631886 5.535607 41 H 6.616593 4.526921 2.595211 2.260996 3.732897 42 H 8.891648 4.519942 2.593666 6.000363 6.088532 43 H 7.345608 2.558155 4.520616 5.773398 5.439370 44 H 4.166652 2.313008 6.122085 3.369157 2.081973 45 H 3.514200 3.835126 6.770053 2.743560 2.043282 46 H 4.242246 4.671552 5.553678 2.586983 5.148887 47 H 3.507865 4.417461 6.636652 3.931328 5.969099 48 H 4.640642 3.517066 4.932224 3.328478 5.260901 6 7 8 9 10 6 N 0.000000 7 N 2.273606 0.000000 8 N 4.398810 6.380028 0.000000 9 N 9.040682 11.099123 7.632422 0.000000 10 C 1.324971 1.364598 5.679787 9.775268 0.000000 11 C 2.218062 1.321908 5.631788 11.217074 2.093259 12 C 2.437796 3.611265 3.356255 9.984339 3.476994 13 C 3.309045 4.370801 2.977149 10.000407 4.271576 14 C 4.619343 5.881207 2.483980 10.054205 5.719633 15 C 5.735382 6.878868 3.187876 10.378163 6.744796 16 C 4.699932 6.415169 1.304150 8.896163 5.963761 17 C 5.990962 8.029335 2.312651 7.767556 7.314607 18 C 5.183833 7.321198 1.384991 6.863371 6.486389 19 C 8.120808 10.243138 6.501917 1.147266 8.943480 20 C 5.537715 7.781440 2.467561 5.391114 6.750258 21 C 6.450237 8.721693 3.742734 4.826459 7.625291 22 C 7.157932 9.417703 4.888397 3.501702 8.216323 23 C 7.069749 9.266931 5.101954 2.579635 8.018884 24 C 6.239606 8.379979 4.255759 3.505446 7.181923 25 C 5.421532 7.597888 2.871953 4.830534 6.506421 26 C 4.051896 4.314676 4.446816 11.352694 4.644085 27 C 4.412124 4.342529 5.230232 11.551109 4.724318 28 C 5.496162 4.907863 6.584172 12.876433 5.571556 29 C 6.193491 5.414666 7.245946 13.950918 6.273020 30 C 5.943622 5.388639 6.707114 13.796900 6.212835 31 C 4.941530 4.861812 5.368525 12.561858 5.450286 32 H 2.102837 2.154364 6.294953 9.448101 1.081139 33 H 3.245617 2.150797 6.128357 12.171332 3.153741 34 H 3.128282 4.857476 1.997368 8.149588 4.222520 35 H 5.116519 6.155811 3.325878 10.949856 6.167184 36 H 6.855810 8.924772 3.354261 7.720590 8.168413 37 H 6.832632 9.073241 4.084052 5.630665 8.042423 38 H 7.991366 10.238931 5.848368 3.482238 9.022273 39 H 6.490534 8.496906 4.893934 3.489680 7.297997 40 H 5.012222 7.065645 2.519569 5.645923 6.064874 41 H 4.189063 4.364312 4.992211 10.763552 4.492396 42 H 7.135146 6.129005 8.321821 14.956665 7.090348 43 H 6.738586 6.088800 7.454773 14.694338 6.994623 44 H 3.269469 3.999249 4.070737 10.913726 4.141666 45 H 2.509060 4.205027 2.736158 9.150959 3.751701 46 H 5.601384 6.858972 3.002377 9.649716 6.583596 47 H 6.637163 7.884135 3.487753 10.566345 7.714067 48 H 6.084841 6.881990 4.191666 11.336185 6.947941 11 12 13 14 15 11 C 0.000000 12 C 2.537002 0.000000 13 C 3.344831 1.560754 0.000000 14 C 4.789455 2.563991 1.573115 0.000000 15 C 5.857561 3.936452 2.566751 1.540688 0.000000 16 C 5.447965 2.973038 2.529519 1.507700 2.492935 17 C 7.216306 4.778024 4.830417 3.932326 4.709311 18 C 6.645980 4.363594 4.280158 3.685050 4.376760 19 C 10.273702 8.922397 8.931462 8.938351 9.292689 20 C 7.329088 5.327631 5.285692 4.945343 5.505285 21 C 8.330567 6.374553 6.535726 6.164716 6.803420 22 C 9.189882 7.447472 7.599215 7.362023 7.917359 23 C 9.164628 7.633544 7.631006 7.559608 7.962836 24 C 8.259242 6.781389 6.591034 6.605510 6.890604 25 C 7.298578 5.587396 5.336781 5.242156 5.579854 26 C 3.242190 2.518718 1.528312 2.549150 3.021603 27 C 3.590267 3.578802 2.542535 3.647127 3.701949 28 C 4.242554 4.713514 3.818144 4.798995 4.713725 29 C 4.587308 5.070477 4.360301 5.150885 5.161651 30 C 4.314630 4.385643 3.855328 4.440515 4.695840 31 C 3.652405 3.108624 2.564250 3.133531 3.654127 32 H 3.135979 4.463393 5.200085 6.620952 7.589238 33 H 1.080772 2.872626 3.530756 4.856466 5.868089 34 H 4.253724 2.624718 1.934723 2.545604 3.142100 35 H 4.940353 2.773498 2.175630 1.092670 2.162268 36 H 8.140823 5.735829 5.889545 4.970158 5.711236 37 H 8.596754 6.534990 6.831037 6.334026 7.085518 38 H 10.035451 8.311095 8.562862 8.295681 8.899161 39 H 8.485806 7.233308 6.927495 7.077535 7.226906 40 H 6.735100 5.097346 4.614954 4.611712 4.800898 41 H 3.852531 3.820645 2.738085 3.894115 3.850747 42 H 5.411708 6.114843 5.443488 6.204024 6.132271 43 H 4.988816 5.061712 4.699660 5.108143 5.407562 44 H 2.768295 1.091154 2.192466 2.839353 4.258496 45 H 3.325938 1.090270 2.185164 2.750743 4.191736 46 H 5.995417 4.216211 2.774357 2.167948 1.091657 47 H 6.827261 4.737181 3.521923 2.180082 1.093267 48 H 5.831658 4.258510 2.826950 2.177457 1.092642 16 17 18 19 20 16 C 0.000000 17 C 2.446660 0.000000 18 C 2.239191 1.373320 0.000000 19 C 7.758181 6.634109 5.716126 0.000000 20 C 3.605393 2.543082 1.472383 4.243861 0.000000 21 C 4.739172 3.042154 2.509673 3.727748 1.405671 22 C 5.995408 4.422642 3.783534 2.459184 2.430285 23 C 6.342776 5.226556 4.283776 1.432372 2.811494 24 C 5.549748 4.956715 3.771676 2.460410 2.429719 25 C 4.163358 3.773085 2.491539 3.730005 1.405324 26 C 3.876695 6.263977 5.776476 10.311678 6.780380 27 C 4.904277 7.279707 6.601148 10.574496 7.416056 28 C 6.161491 8.573614 7.957687 11.919709 8.801892 29 C 6.602422 9.016641 8.589044 12.954920 9.583840 30 C 5.882301 8.224286 7.978917 12.750792 9.108323 31 C 4.530559 6.854012 6.614637 11.495510 7.766724 32 H 6.744945 7.907066 6.989943 8.710683 7.038516 33 H 5.727873 7.641762 7.201908 11.199272 8.034610 34 H 2.514816 4.260998 3.236381 7.105517 3.818222 35 H 2.123083 4.278665 4.344186 9.820613 5.712603 36 H 3.506181 1.079795 2.212307 6.626668 2.942057 37 H 4.848746 2.754366 2.734609 4.593167 2.163701 38 H 6.886093 5.087868 4.658400 2.677521 3.413839 39 H 6.188436 5.895294 4.640898 2.680251 3.412866 40 H 3.777303 4.039823 2.689004 4.604142 2.152869 41 H 4.935674 7.197426 6.343349 9.829942 6.972598 42 H 7.668999 10.085541 9.668159 13.976174 10.657229 43 H 6.515902 8.767367 8.665048 13.630280 9.869417 44 H 3.389769 5.130059 4.987490 9.836540 6.092403 45 H 2.558890 3.909720 3.504234 8.074716 4.431299 46 H 2.772078 4.832606 4.217201 8.600925 5.110505 47 H 2.706996 4.530355 4.431767 9.472562 5.616114 48 H 3.444892 5.740393 5.429666 10.266603 6.549561 21 22 23 24 25 21 C 0.000000 22 C 1.387770 0.000000 23 C 2.418399 1.405604 0.000000 24 C 2.792175 2.428859 1.404599 0.000000 25 C 2.418301 2.793907 2.419428 1.388830 0.000000 26 C 8.053643 9.093669 9.050429 7.938009 6.728615 27 C 8.746564 9.653754 9.412166 8.188401 7.105152 28 C 10.133086 11.042190 10.780392 9.538239 8.477927 29 C 10.876821 11.885849 11.752780 10.567148 9.425373 30 C 10.336127 11.444631 11.474118 10.382549 9.152307 31 C 8.972397 10.103763 10.190932 9.148078 7.886371 32 H 7.819937 8.238638 7.932101 7.150660 6.673414 33 H 9.067345 10.011438 10.040676 9.114882 8.073432 34 H 5.147419 6.026443 5.858893 4.729577 3.552035 35 H 6.821745 8.091112 8.418558 7.551343 6.174640 36 H 2.940484 4.265105 5.290963 5.296624 4.296333 37 H 1.084986 2.136137 3.396263 3.876862 3.406047 38 H 2.150592 1.084539 2.158931 3.410443 3.878405 39 H 3.876720 3.410776 2.158249 1.084558 2.150532 40 H 3.399139 3.877426 3.402273 2.146357 1.083537 41 H 8.321255 9.113521 8.739049 7.462601 6.481460 42 H 11.955829 12.954119 12.793675 11.589009 10.468849 43 H 11.048864 12.209968 12.324811 11.281169 10.018172 44 H 7.058511 8.209814 8.519332 7.736963 6.506551 45 H 5.379197 6.473350 6.765860 6.036960 4.849723 46 H 6.473289 7.458470 7.334269 6.167322 4.937021 47 H 6.823991 7.978381 8.128056 7.149990 5.836677 48 H 7.862390 8.963091 8.959494 7.836367 6.554178 26 27 28 29 30 26 C 0.000000 27 C 1.398032 0.000000 28 C 2.413111 1.389573 0.000000 29 C 2.832474 2.435918 1.389676 0.000000 30 C 2.450483 2.795494 2.389599 1.394583 0.000000 31 C 1.398294 2.385210 2.727778 2.398838 1.387538 32 H 5.620774 5.568036 6.388886 7.179013 7.221250 33 H 3.040152 3.465828 3.847503 3.885961 3.500399 34 H 3.210630 3.628384 5.017553 5.901179 5.656698 35 H 2.762869 4.048092 5.005757 5.058609 4.099562 36 H 7.317185 8.354416 9.642909 10.054688 9.217431 37 H 8.355846 9.187764 10.558099 11.186650 10.522274 38 H 10.071377 10.675745 12.064601 12.877681 12.390698 39 H 8.159349 8.225726 9.525248 10.648630 10.605478 40 H 5.909819 6.172309 7.525911 8.524188 8.342600 41 H 2.150241 1.081441 2.149201 3.409594 3.876777 42 H 3.915792 3.409348 2.147619 1.083639 2.170038 43 H 3.415281 3.878778 3.389086 2.171095 1.083984 44 H 2.732330 3.971364 4.899548 4.951086 4.021775 45 H 3.465499 4.491039 5.709786 6.127176 5.422277 46 H 3.343063 3.696764 4.802980 5.515148 5.284632 47 H 4.029926 4.762202 5.694424 6.025761 5.464642 48 H 2.683834 3.215240 3.978720 4.307939 3.921059 31 32 33 34 35 31 C 0.000000 32 H 6.492940 0.000000 33 H 3.048939 4.167662 0.000000 34 H 4.450479 4.850408 4.836145 0.000000 35 H 2.823680 7.142678 4.808177 3.540704 0.000000 36 H 7.850522 8.709883 8.575405 5.297655 5.225839 37 H 9.138706 8.305784 9.270850 5.685080 6.838799 38 H 11.036087 9.002019 10.862590 7.051247 8.963075 39 H 9.445418 7.173574 9.363862 5.001539 8.085470 40 H 7.132447 6.301563 7.467449 2.758878 5.626662 41 H 3.373305 5.192871 4.009768 3.190889 4.536066 42 H 3.394510 7.952017 4.647428 6.954007 6.067677 43 H 2.135651 8.022551 4.054040 6.573991 4.564968 44 H 2.790587 5.176503 2.742250 3.623174 2.607581 45 H 4.100376 4.599149 3.821424 2.525124 3.059599 46 H 4.281741 7.319708 6.159286 2.702787 3.063127 47 H 4.464727 8.553163 6.811188 3.962902 2.527253 48 H 3.113551 7.836507 5.676880 3.794453 2.480984 36 37 38 39 40 36 H 0.000000 37 H 2.321753 0.000000 38 H 4.728273 2.462574 0.000000 39 H 6.310525 4.961356 4.304915 0.000000 40 H 4.765033 4.301498 4.961933 2.477383 0.000000 41 H 8.273128 8.873668 10.157579 7.396099 5.502942 42 H 11.119580 12.270241 13.950285 11.630505 9.548789 43 H 9.710419 11.150091 13.123542 11.558235 9.252092 44 H 6.021634 7.076371 9.018784 8.247467 6.063644 45 H 4.815926 5.492037 7.296633 6.603478 4.534084 46 H 5.845778 6.912524 8.486060 6.388384 4.051742 47 H 5.425842 7.016364 8.912143 7.561706 5.170126 48 H 6.740626 8.146773 9.955453 8.095996 5.710271 41 42 43 44 45 41 H 0.000000 42 H 4.291045 0.000000 43 H 4.960150 2.536036 0.000000 44 H 4.460358 5.947278 4.495946 0.000000 45 H 4.572512 7.182319 6.065165 1.774653 0.000000 46 H 3.534515 6.478830 6.118362 4.773030 4.394430 47 H 4.929168 6.948865 6.045223 4.953867 4.847309 48 H 3.565354 5.212425 4.622478 4.450174 4.751157 46 47 48 46 H 0.000000 47 H 1.778838 0.000000 48 H 1.773485 1.774405 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320347 0.0727600 0.0651040 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7775313576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7188942317 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000428 0.000213 -0.000331 Rot= 1.000000 0.000000 0.000015 0.000011 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48119873 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000100042 -0.000073178 -0.000050707 2 9 0.000026198 0.000057919 0.000016544 3 9 -0.000001800 -0.000000848 -0.000010512 4 8 -0.000006895 0.000090446 0.000085494 5 7 -0.000008546 0.000074020 0.000066572 6 7 -0.000022295 -0.000027021 -0.000074800 7 7 0.000000429 -0.000013199 -0.000032603 8 7 0.000028581 0.000067328 0.000010216 9 7 0.027145009 -0.015882609 0.024722354 10 6 0.000016644 -0.000007156 0.000056840 11 6 -0.000069719 -0.000033573 0.000030023 12 6 -0.000056735 -0.000001280 0.000098831 13 6 0.000021987 -0.000024856 -0.000142148 14 6 -0.000042603 -0.000098250 0.000004125 15 6 -0.000033548 0.000089770 0.000078193 16 6 -0.000095944 0.000019680 0.000062410 17 6 -0.000021132 0.000026690 -0.000086594 18 6 -0.000077676 -0.000085459 0.000068323 19 6 -0.026585756 0.015569538 -0.024148525 20 6 0.000148996 -0.000032633 0.000015393 21 6 -0.000113046 0.000066803 -0.000184954 22 6 0.000383646 -0.000143072 -0.000155891 23 6 -0.000690335 0.000373492 -0.000734680 24 6 -0.000130977 -0.000046262 0.000404073 25 6 -0.000112864 0.000158161 -0.000006416 26 6 -0.000035701 -0.000024700 0.000027712 27 6 -0.000043943 0.000021993 0.000068673 28 6 0.000023741 -0.000030168 -0.000024822 29 6 -0.000015698 0.000054305 0.000024032 30 6 -0.000059324 0.000012471 0.000065634 31 6 0.000016990 -0.000051844 -0.000031263 32 1 0.000009111 0.000005005 -0.000027169 33 1 0.000051208 0.000043390 -0.000014304 34 1 -0.000040982 -0.000116872 -0.000043109 35 1 0.000068044 0.000065522 -0.000053166 36 1 0.000018193 0.000055836 0.000022837 37 1 -0.000001746 -0.000028303 0.000038161 38 1 0.000001631 0.000000921 0.000022402 39 1 0.000027873 -0.000006363 0.000019908 40 1 -0.000010045 -0.000030228 -0.000004604 41 1 0.000042280 0.000031560 -0.000027307 42 1 0.000011559 -0.000046120 -0.000018504 43 1 0.000027586 0.000001866 -0.000041647 44 1 -0.000019013 -0.000056447 -0.000055788 45 1 0.000089321 0.000058672 0.000024976 46 1 -0.000001730 -0.000018116 -0.000045710 47 1 0.000020992 -0.000034974 -0.000004481 48 1 0.000017991 -0.000031858 -0.000014021 ------------------------------------------------------------------- Cartesian Forces: Max 0.027145009 RMS 0.004665616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040003870 RMS 0.002481897 Search for a local minimum. Step number 100 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 55 ITU= 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312178 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31719 -0.00012 0.00000 -0.00014 -0.00014 3.31705 R2 3.26942 -0.00004 0.00000 -0.00004 -0.00004 3.26938 R3 2.58086 0.00000 0.00000 0.00000 0.00000 2.58086 R4 2.54679 0.00000 0.00000 0.00001 0.00001 2.54679 R5 2.66340 -0.00002 0.00000 -0.00002 -0.00002 2.66337 R6 1.84276 0.00001 0.00000 0.00001 0.00001 1.84277 R7 2.57174 -0.00003 0.00000 -0.00003 -0.00003 2.57171 R8 2.55913 0.00001 0.00000 0.00001 0.00001 2.55913 R9 2.73516 0.00000 0.00000 0.00000 0.00000 2.73516 R10 2.50383 0.00000 0.00000 0.00000 0.00000 2.50383 R11 2.57872 0.00000 0.00000 0.00000 0.00000 2.57872 R12 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R13 2.46449 0.00002 0.00000 0.00002 0.00002 2.46451 R14 2.61725 0.00002 0.00000 0.00003 0.00003 2.61728 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04306 -0.00000 0.00000 -0.00001 -0.00001 2.04305 R17 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R18 2.94940 0.00008 0.00000 0.00009 0.00009 2.94949 R19 2.06198 -0.00001 0.00000 -0.00001 -0.00001 2.06197 R20 2.06031 -0.00001 0.00000 -0.00001 -0.00001 2.06030 R21 2.97276 -0.00003 0.00000 -0.00004 -0.00004 2.97272 R22 2.88809 -0.00004 0.00000 -0.00005 -0.00005 2.88804 R23 2.91148 -0.00001 0.00000 -0.00002 -0.00002 2.91146 R24 2.84914 0.00001 0.00000 0.00001 0.00001 2.84915 R25 2.06485 -0.00000 0.00000 -0.00001 -0.00001 2.06484 R26 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R27 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R28 2.06479 0.00000 0.00000 0.00001 0.00001 2.06480 R29 2.59520 -0.00001 0.00000 -0.00001 -0.00001 2.59519 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78240 0.00004 0.00000 0.00004 0.00004 2.78244 R32 2.70679 0.00086 0.00000 0.00107 0.00107 2.70786 R33 2.65633 -0.00011 0.00000 -0.00014 -0.00014 2.65619 R34 2.65568 -0.00012 0.00000 -0.00015 -0.00015 2.65553 R35 2.62251 0.00012 0.00000 0.00015 0.00015 2.62266 R36 2.05033 0.00001 0.00000 0.00001 0.00001 2.05033 R37 2.65621 -0.00032 0.00000 -0.00041 -0.00041 2.65580 R38 2.04948 0.00002 0.00000 0.00003 0.00003 2.04951 R39 2.65431 -0.00035 0.00000 -0.00043 -0.00043 2.65388 R40 2.62451 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R43 2.64190 -0.00001 0.00000 -0.00001 -0.00001 2.64189 R44 2.64239 0.00001 0.00000 0.00001 0.00001 2.64241 R45 2.62591 0.00000 0.00000 0.00001 0.00001 2.62592 R46 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R47 2.62611 -0.00001 0.00000 -0.00001 -0.00001 2.62610 R48 2.63538 0.00001 0.00000 0.00001 0.00001 2.63539 R49 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R50 2.62207 -0.00000 0.00000 -0.00000 -0.00000 2.62206 R51 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 A1 1.55623 0.00002 0.00000 0.00002 0.00002 1.55625 A2 1.86832 0.00004 0.00000 0.00005 0.00005 1.86837 A3 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A4 2.10206 -0.00005 0.00000 -0.00006 -0.00006 2.10201 A5 2.26483 0.00004 0.00000 0.00006 0.00006 2.26489 A6 1.78289 0.00002 0.00000 0.00003 0.00003 1.78292 A7 1.78649 0.00001 0.00000 0.00002 0.00002 1.78651 A8 1.96725 0.00000 0.00000 0.00000 0.00000 1.96726 A9 2.01427 -0.00002 0.00000 -0.00003 -0.00003 2.01424 A10 2.12081 0.00004 0.00000 0.00005 0.00005 2.12086 A11 2.14807 -0.00001 0.00000 -0.00002 -0.00002 2.14806 A12 1.92892 -0.00001 0.00000 -0.00001 -0.00001 1.92891 A13 2.14172 0.00007 0.00000 0.00009 0.00009 2.14181 A14 2.21255 -0.00007 0.00000 -0.00008 -0.00008 2.21247 A15 1.95490 -0.00005 0.00000 -0.00006 -0.00006 1.95484 A16 1.90936 0.00005 0.00000 0.00006 0.00006 1.90942 A17 1.85713 -0.00005 0.00000 -0.00006 -0.00006 1.85707 A18 1.92468 -0.00004 0.00000 -0.00005 -0.00005 1.92463 A19 1.91558 0.00007 0.00000 0.00009 0.00009 1.91567 A20 1.90039 0.00002 0.00000 0.00002 0.00002 1.90041 A21 1.91849 0.00000 0.00000 0.00000 0.00000 1.91849 A22 1.92498 -0.00004 0.00000 -0.00005 -0.00005 1.92493 A23 1.86732 0.00003 0.00000 0.00004 0.00004 1.86736 A24 1.91638 0.00003 0.00000 0.00004 0.00004 1.91642 A25 1.90664 -0.00001 0.00000 -0.00001 -0.00001 1.90663 A26 1.92943 -0.00002 0.00000 -0.00002 -0.00002 1.92941 A27 1.93790 0.00001 0.00000 0.00002 0.00002 1.93792 A28 1.92620 -0.00002 0.00000 -0.00003 -0.00003 1.92617 A29 1.88569 -0.00003 0.00000 -0.00004 -0.00004 1.88565 A30 1.91503 0.00001 0.00000 0.00002 0.00002 1.91505 A31 1.90605 0.00001 0.00000 0.00001 0.00001 1.90606 A32 1.89206 0.00002 0.00000 0.00003 0.00003 1.89209 A33 1.91483 0.00004 0.00000 0.00006 0.00006 1.91488 A34 1.92987 0.00003 0.00000 0.00004 0.00004 1.92991 A35 1.92689 0.00003 0.00000 0.00004 0.00004 1.92693 A36 1.90250 -0.00004 0.00000 -0.00005 -0.00005 1.90245 A37 1.89488 -0.00005 0.00000 -0.00006 -0.00006 1.89482 A38 1.89427 -0.00002 0.00000 -0.00003 -0.00003 1.89424 A39 1.98092 0.00001 0.00000 0.00001 0.00001 1.98093 A40 2.13890 -0.00002 0.00000 -0.00002 -0.00002 2.13888 A41 2.16333 0.00001 0.00000 0.00001 0.00001 2.16335 A42 1.93150 0.00002 0.00000 0.00002 0.00002 1.93152 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11027 A44 2.24106 -0.00001 0.00000 -0.00002 -0.00002 2.24104 A45 1.98878 -0.00004 0.00000 -0.00005 -0.00005 1.98873 A46 2.08409 -0.00002 0.00000 -0.00003 -0.00003 2.08407 A47 2.21025 0.00006 0.00000 0.00008 0.00008 2.21033 A48 2.11826 0.00001 0.00000 0.00001 0.00001 2.11827 A49 2.09321 0.00007 0.00000 0.00008 0.00008 2.09329 A50 2.07172 -0.00007 0.00000 -0.00009 -0.00009 2.07163 A51 2.11037 -0.00004 0.00000 -0.00005 -0.00005 2.11032 A52 2.09567 0.00006 0.00000 0.00008 0.00008 2.09575 A53 2.07695 -0.00002 0.00000 -0.00003 -0.00003 2.07692 A54 2.09332 0.00009 0.00000 0.00011 0.00011 2.09343 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10120 A56 2.08857 -0.00005 0.00000 -0.00006 -0.00006 2.08851 A57 2.09635 -0.00003 0.00000 -0.00004 -0.00004 2.09631 A58 2.09931 0.00007 0.00000 0.00008 0.00008 2.09940 A59 2.08751 -0.00004 0.00000 -0.00005 -0.00005 2.08747 A60 2.09473 0.00007 0.00000 0.00009 0.00009 2.09482 A61 2.08891 -0.00007 0.00000 -0.00008 -0.00008 2.08883 A62 2.09954 -0.00001 0.00000 -0.00001 -0.00001 2.09953 A63 2.10865 -0.00001 0.00000 -0.00002 -0.00002 2.10863 A64 2.08047 0.00001 0.00000 0.00001 0.00001 2.08049 A65 2.09405 0.00000 0.00000 0.00001 0.00001 2.09405 A66 2.10459 -0.00000 0.00000 -0.00000 -0.00000 2.10459 A67 2.13469 0.00001 0.00000 0.00001 0.00001 2.13471 A68 2.04334 -0.00001 0.00000 -0.00001 -0.00001 2.04333 A69 2.09292 0.00001 0.00000 0.00001 0.00001 2.09293 A70 2.08968 0.00005 0.00000 0.00006 0.00006 2.08974 A71 2.10051 -0.00005 0.00000 -0.00006 -0.00006 2.10045 A72 2.07171 0.00001 0.00000 0.00002 0.00002 2.07173 A73 2.07453 -0.00001 0.00000 -0.00001 -0.00001 2.07452 A74 2.13695 -0.00001 0.00000 -0.00001 -0.00001 2.13694 A75 2.06371 0.00001 0.00000 0.00002 0.00002 2.06373 A76 2.09474 -0.00004 0.00000 -0.00005 -0.00005 2.09469 A77 2.12473 0.00003 0.00000 0.00003 0.00003 2.12477 A78 2.07932 -0.00002 0.00000 -0.00002 -0.00002 2.07930 A79 2.12603 -0.00004 0.00000 -0.00005 -0.00005 2.12598 A80 2.07783 0.00006 0.00000 0.00007 0.00007 2.07791 A81 2.08228 0.00000 0.00000 0.00000 0.00000 2.08229 A82 2.05074 -0.00002 0.00000 -0.00002 -0.00002 2.05071 A83 2.15013 0.00001 0.00000 0.00002 0.00002 2.15015 A84 3.13925 0.00005 0.00000 0.00006 0.00006 3.13931 A85 3.14465 -0.00001 0.00000 -0.00001 -0.00001 3.14464 D1 -0.00088 0.00002 0.00000 0.00002 0.00002 -0.00086 D2 3.13280 0.00002 0.00000 0.00003 0.00003 3.13283 D3 0.00816 -0.00003 0.00000 -0.00003 -0.00003 0.00813 D4 -3.10735 -0.00004 0.00000 -0.00005 -0.00005 -3.10739 D5 1.15984 0.00008 0.00000 0.00010 0.00010 1.15993 D6 -0.95566 0.00006 0.00000 0.00008 0.00008 -0.95558 D7 -3.05501 0.00009 0.00000 0.00011 0.00011 -3.05490 D8 0.01075 -0.00000 0.00000 -0.00000 -0.00000 0.01075 D9 3.06348 -0.00002 0.00000 -0.00003 -0.00003 3.06345 D10 -0.01320 0.00001 0.00000 0.00001 0.00001 -0.01319 D11 3.12872 -0.00001 0.00000 -0.00001 -0.00001 3.12871 D12 -3.05508 0.00004 0.00000 0.00005 0.00005 -3.05503 D13 0.08683 0.00002 0.00000 0.00003 0.00003 0.08687 D14 -1.59184 0.00002 0.00000 0.00002 0.00002 -1.59182 D15 2.55178 0.00007 0.00000 0.00008 0.00008 2.55186 D16 0.50144 0.00005 0.00000 0.00006 0.00006 0.50149 D17 1.44074 -0.00002 0.00000 -0.00002 -0.00002 1.44072 D18 -0.69882 0.00003 0.00000 0.00004 0.00004 -0.69878 D19 -2.74917 0.00001 0.00000 0.00001 0.00001 -2.74915 D20 -0.00530 -0.00001 0.00000 -0.00001 -0.00001 -0.00531 D21 3.12850 0.00002 0.00000 0.00002 0.00002 3.12852 D22 -0.00224 0.00001 0.00000 0.00001 0.00001 -0.00223 D23 -3.13591 -0.00001 0.00000 -0.00002 -0.00002 -3.13593 D24 0.00914 -0.00001 0.00000 -0.00001 -0.00001 0.00913 D25 -3.13279 0.00001 0.00000 0.00001 0.00001 -3.13278 D26 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D27 -3.14025 -0.00001 0.00000 -0.00001 -0.00001 -3.14026 D28 0.01336 -0.00002 0.00000 -0.00002 -0.00002 0.01334 D29 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D30 0.89928 0.00003 0.00000 0.00004 0.00004 0.89932 D31 3.01993 0.00000 0.00000 0.00000 0.00000 3.01993 D32 -1.14467 -0.00000 0.00000 -0.00001 -0.00001 -1.14468 D33 3.03011 0.00003 0.00000 0.00004 0.00004 3.03015 D34 -1.13243 0.00001 0.00000 0.00001 0.00001 -1.13242 D35 0.98616 -0.00000 0.00000 -0.00000 -0.00000 0.98616 D36 -1.15949 0.00007 0.00000 0.00009 0.00009 -1.15940 D37 0.96115 0.00004 0.00000 0.00005 0.00005 0.96121 D38 3.07974 0.00004 0.00000 0.00005 0.00005 3.07979 D39 -1.01914 0.00002 0.00000 0.00002 0.00002 -1.01912 D40 1.10837 0.00003 0.00000 0.00003 0.00003 1.10840 D41 -3.10890 0.00002 0.00000 0.00002 0.00002 -3.10888 D42 -3.13589 0.00002 0.00000 0.00002 0.00002 -3.13587 D43 -1.00838 0.00003 0.00000 0.00003 0.00003 -1.00835 D44 1.05753 0.00002 0.00000 0.00003 0.00003 1.05756 D45 1.04244 0.00002 0.00000 0.00002 0.00002 1.04246 D46 -3.11324 0.00003 0.00000 0.00003 0.00003 -3.11320 D47 -1.04733 0.00002 0.00000 0.00003 0.00003 -1.04730 D48 -0.03619 -0.00000 0.00000 -0.00000 -0.00000 -0.03619 D49 -3.14057 -0.00000 0.00000 -0.00001 -0.00001 -3.14058 D50 2.03984 0.00001 0.00000 0.00002 0.00002 2.03986 D51 -1.06454 0.00001 0.00000 0.00002 0.00002 -1.06453 D52 -2.13269 0.00004 0.00000 0.00005 0.00005 -2.13264 D53 1.04611 0.00004 0.00000 0.00005 0.00005 1.04616 D54 0.99896 -0.00001 0.00000 -0.00001 -0.00001 0.99896 D55 3.09794 -0.00001 0.00000 -0.00001 -0.00001 3.09793 D56 -1.08871 0.00001 0.00000 0.00001 0.00001 -1.08870 D57 -1.13505 0.00001 0.00000 0.00001 0.00001 -1.13504 D58 0.96393 0.00001 0.00000 0.00001 0.00001 0.96394 D59 3.06047 0.00002 0.00000 0.00002 0.00002 3.06049 D60 3.07654 -0.00003 0.00000 -0.00004 -0.00004 3.07650 D61 -1.10766 -0.00003 0.00000 -0.00004 -0.00004 -1.10770 D62 0.98887 -0.00002 0.00000 -0.00002 -0.00002 0.98885 D63 2.35307 0.00000 0.00000 0.00000 0.00000 2.35307 D64 -0.79727 0.00001 0.00000 0.00001 0.00001 -0.79725 D65 -1.78916 0.00001 0.00000 0.00002 0.00002 -1.78914 D66 1.34369 0.00002 0.00000 0.00003 0.00003 1.34372 D67 0.29106 0.00004 0.00000 0.00005 0.00005 0.29111 D68 -2.85928 0.00005 0.00000 0.00006 0.00006 -2.85922 D69 -0.01373 0.00003 0.00000 0.00004 0.00004 -0.01369 D70 3.13988 0.00001 0.00000 0.00001 0.00001 3.13989 D71 3.09931 0.00005 0.00000 0.00006 0.00006 3.09936 D72 -0.03027 0.00002 0.00000 0.00003 0.00003 -0.03024 D73 2.87441 0.00001 0.00000 0.00001 0.00001 2.87442 D74 -0.26729 -0.00000 0.00000 -0.00000 -0.00000 -0.26729 D75 -0.27980 0.00003 0.00000 0.00004 0.00004 -0.27975 D76 2.86169 0.00002 0.00000 0.00003 0.00003 2.86172 D77 3.12896 -0.00001 0.00000 -0.00001 -0.00001 3.12895 D78 -0.03437 -0.00000 0.00000 -0.00000 -0.00000 -0.03437 D79 -0.01253 0.00000 0.00000 0.00001 0.00001 -0.01252 D80 3.10733 0.00001 0.00000 0.00001 0.00001 3.10734 D81 -3.13271 0.00002 0.00000 0.00002 0.00002 -3.13269 D82 0.00359 -0.00001 0.00000 -0.00001 -0.00001 0.00358 D83 0.00878 0.00001 0.00000 0.00001 0.00001 0.00879 D84 -3.13811 -0.00002 0.00000 -0.00002 -0.00002 -3.13813 D85 0.00704 -0.00001 0.00000 -0.00001 -0.00001 0.00702 D86 3.13829 -0.00001 0.00000 -0.00001 -0.00001 3.13829 D87 -3.11305 -0.00002 0.00000 -0.00002 -0.00002 -3.11307 D88 0.01820 -0.00001 0.00000 -0.00002 -0.00002 0.01819 D89 3.14150 -0.00001 0.00000 -0.00001 -0.00001 3.14149 D90 0.00236 0.00001 0.00000 0.00001 0.00001 0.00237 D91 0.01017 -0.00001 0.00000 -0.00002 -0.00002 0.01015 D92 -3.12897 0.00000 0.00000 0.00000 0.00000 -3.12897 D93 3.13800 0.00002 0.00000 0.00003 0.00003 3.13802 D94 -0.00118 0.00001 0.00000 0.00001 0.00001 -0.00117 D95 -0.00606 0.00001 0.00000 0.00001 0.00001 -0.00605 D96 3.13796 -0.00000 0.00000 -0.00001 -0.00001 3.13795 D97 0.00041 -0.00002 0.00000 -0.00002 -0.00002 0.00039 D98 -3.13585 0.00001 0.00000 0.00001 0.00001 -3.13584 D99 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D100 0.00330 0.00002 0.00000 0.00003 0.00003 0.00333 D101 -3.10621 -0.00004 0.00000 -0.00004 -0.00004 -3.10625 D102 0.02276 -0.00002 0.00000 -0.00003 -0.00003 0.02273 D103 0.00007 -0.00003 0.00000 -0.00004 -0.00004 0.00003 D104 3.12904 -0.00002 0.00000 -0.00003 -0.00003 3.12901 D105 -0.02840 0.00005 0.00000 0.00006 0.00006 -0.02834 D106 3.10378 0.00002 0.00000 0.00003 0.00003 3.10381 D107 -3.13403 0.00005 0.00000 0.00006 0.00006 -3.13397 D108 -0.00185 0.00002 0.00000 0.00003 0.00003 -0.00182 D109 3.14138 0.00002 0.00000 0.00003 0.00003 3.14140 D110 0.00180 0.00002 0.00000 0.00003 0.00003 0.00183 D111 0.01249 0.00001 0.00000 0.00001 0.00001 0.01250 D112 -3.12709 0.00001 0.00000 0.00001 0.00001 -3.12708 D113 -3.14147 0.00001 0.00000 0.00001 0.00001 -3.14147 D114 -0.00246 0.00001 0.00000 0.00002 0.00002 -0.00244 D115 -0.00190 0.00001 0.00000 0.00001 0.00001 -0.00189 D116 3.13712 0.00001 0.00000 0.00002 0.00002 3.13713 D117 0.00014 -0.00002 0.00000 -0.00002 -0.00002 0.00012 D118 -3.14156 -0.00001 0.00000 -0.00001 -0.00001 -3.14158 D119 -3.13883 -0.00003 0.00000 -0.00003 -0.00003 -3.13886 D120 0.00265 -0.00002 0.00000 -0.00002 -0.00002 0.00263 D121 3.13409 -0.00002 0.00000 -0.00003 -0.00003 3.13407 D122 0.00175 0.00000 0.00000 0.00000 0.00000 0.00176 D123 -0.00739 -0.00003 0.00000 -0.00004 -0.00004 -0.00743 D124 -3.13973 -0.00000 0.00000 -0.00000 -0.00000 -3.13973 Item Value Threshold Converged? Maximum Force 0.040004 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032516 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-2.417628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012074 7.925813 6.660541 2 9 0 -2.053533 10.788146 2.830729 3 9 0 2.378892 9.531438 -0.063738 4 8 0 1.079358 8.397620 4.426995 5 7 0 1.115909 11.146234 5.106282 6 7 0 2.107251 10.854347 5.991756 7 7 0 2.786091 12.453576 4.525182 8 7 0 -0.512209 7.354778 6.481387 9 7 0 3.798376 4.316189 12.035545 10 6 0 3.078527 11.666307 5.600737 11 6 0 1.547082 12.092593 4.238844 12 6 0 -0.122511 10.397184 5.118972 13 6 0 -0.071402 9.166449 4.160438 14 6 0 -1.366262 8.292569 4.345637 15 6 0 -1.341402 7.063458 3.417005 16 6 0 -1.496150 7.844538 5.779364 17 6 0 -2.217083 7.249719 8.040419 18 6 0 -0.890729 7.017711 7.770321 19 6 0 3.002431 4.782181 11.309629 20 6 0 0.108227 6.452948 8.692877 21 6 0 -0.126846 6.391121 10.077298 22 6 0 0.815176 5.843211 10.936667 23 6 0 2.027257 5.348515 10.425536 24 6 0 2.276950 5.415649 9.045173 25 6 0 1.326140 5.961813 8.192690 26 6 0 0.043195 9.656390 2.717355 27 6 0 1.171646 9.351949 1.950288 28 6 0 1.280514 9.839827 0.653738 29 6 0 0.300539 10.634897 0.071755 30 6 0 -0.830552 10.946187 0.825812 31 6 0 -0.936253 10.455305 2.119304 32 1 0 4.029905 11.697342 6.113349 33 1 0 0.931304 12.473677 3.436562 34 1 0 0.969884 8.018856 5.318889 35 1 0 -2.231232 8.912667 4.098193 36 1 0 -2.763108 7.041440 8.948402 37 1 0 -1.045814 6.792772 10.491277 38 1 0 0.626288 5.802585 12.003872 39 1 0 3.213346 5.037349 8.649770 40 1 0 1.517297 6.008381 7.127164 41 1 0 1.961219 8.746838 2.374473 42 1 0 0.427799 10.997632 -0.941411 43 1 0 -1.630025 11.561512 0.429284 44 1 0 -0.947606 11.056279 4.844343 45 1 0 -0.267408 10.059231 6.145360 46 1 0 -0.444568 6.472462 3.612269 47 1 0 -2.222812 6.438391 3.583271 48 1 0 -1.330390 7.376936 2.370351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876393 0.000000 3 F 8.766782 5.440923 0.000000 4 O 4.685205 4.251786 4.810511 0.000000 5 N 5.461417 3.918128 5.561636 2.831545 0.000000 6 N 5.935577 5.225762 6.204263 3.088778 1.360890 7 N 7.660229 5.391362 5.455538 4.401518 2.199165 8 N 2.570506 5.243185 7.478968 2.800202 4.349347 9 N 9.396929 12.683047 13.251656 9.052135 10.092563 10 C 7.225641 5.897639 6.093721 4.007326 2.089696 11 C 6.634197 4.080294 5.075789 3.729208 1.354235 12 C 4.102887 3.019561 5.819537 2.433430 1.447385 13 C 4.054288 2.885632 4.897021 1.409397 2.494770 14 C 2.863911 2.999198 5.916381 2.449227 3.857870 15 C 3.749044 3.837206 5.661014 2.942813 5.055799 16 C 1.755307 4.203564 7.211340 2.961089 4.263460 17 C 1.730080 6.299848 9.592006 5.024045 5.907692 18 C 2.560540 6.322014 8.853345 4.118643 5.307392 19 C 8.226220 11.555350 12.340896 8.008761 9.085244 20 C 4.004497 7.604731 9.555696 4.787754 5.992164 21 C 4.728006 8.692451 10.907838 6.116117 6.990461 22 C 6.104943 9.919078 11.707140 6.997901 7.887071 23 C 6.797978 10.194289 11.298025 6.795443 7.920769 24 C 6.321484 9.286340 9.996118 5.626183 7.049999 25 C 5.002486 7.966573 9.056440 4.491604 6.037245 26 C 5.279988 2.385370 3.633947 2.362415 3.012859 27 C 6.459401 3.638628 2.354986 2.655812 3.630821 28 C 7.627021 4.093222 1.347705 4.044490 4.643161 29 C 7.856503 3.630025 2.357016 4.957830 5.125695 30 C 6.922843 2.353795 3.618472 4.807439 4.706501 31 C 5.597339 1.365732 4.075461 3.690826 3.689281 32 H 8.007079 6.972119 6.750807 4.736843 3.131977 33 H 6.828421 3.480991 4.796288 4.197276 2.141062 34 H 4.202937 4.795931 5.765924 0.975152 3.137996 35 H 2.854684 2.270565 6.241617 3.366510 4.148303 36 H 2.465443 7.208830 10.670469 6.086616 6.830666 37 H 4.452471 8.698420 11.429665 6.623247 7.254230 38 H 6.804187 10.778860 12.751595 8.021755 8.739055 39 H 7.145356 9.730001 9.839633 5.803202 7.367091 40 H 4.940595 7.352301 8.053779 3.631964 5.535577 41 H 6.616502 4.526957 2.595173 2.261079 3.732885 42 H 8.891484 4.519949 2.593606 6.000365 6.088528 43 H 7.345538 2.558201 4.520584 5.773445 5.439386 44 H 4.166584 2.312923 6.122090 3.369159 2.082018 45 H 3.514267 3.835145 6.770108 2.743630 2.043239 46 H 4.242203 4.671692 5.553583 2.586960 5.148914 47 H 3.507841 4.417618 6.636512 3.931256 5.969122 48 H 4.640588 3.517277 4.932082 3.328433 5.260922 6 7 8 9 10 6 N 0.000000 7 N 2.273586 0.000000 8 N 4.398670 6.379911 0.000000 9 N 9.062825 11.119682 7.659167 0.000000 10 C 1.324972 1.364599 5.679631 9.795364 0.000000 11 C 2.218049 1.321908 5.631746 11.239631 2.093274 12 C 2.437743 3.611274 3.356229 10.009537 3.476984 13 C 3.308965 4.370756 2.977124 10.025842 4.271510 14 C 4.619275 5.881178 2.484006 10.080663 5.719574 15 C 5.735276 6.878781 3.187925 10.404039 6.744678 16 C 4.699847 6.415122 1.304163 8.923063 5.963681 17 C 5.990845 8.029245 2.312621 7.794381 7.314491 18 C 5.183720 7.321104 1.385007 6.890432 6.486257 19 C 8.121104 10.243331 6.502528 1.173725 8.943625 20 C 5.537551 7.781271 2.467576 5.418151 6.750046 21 C 6.450057 8.721499 3.742689 4.852570 7.625064 22 C 7.157730 9.417461 4.888385 3.526869 8.216042 23 C 7.069583 9.266710 5.101990 2.606662 8.018625 24 C 6.239518 8.379855 4.255893 3.530704 7.181740 25 C 5.421359 7.597701 2.872009 4.856703 6.506176 26 C 4.051805 4.314622 4.446777 11.377512 4.644017 27 C 4.412031 4.342419 5.230192 11.574583 4.724217 28 C 5.496106 4.907803 6.584134 12.899447 5.571507 29 C 6.193446 5.414663 7.245903 13.974734 6.273011 30 C 5.943576 5.388661 6.707092 13.821792 6.212840 31 C 4.941461 4.861808 5.368505 12.587187 5.450262 32 H 2.102861 2.154353 6.294769 9.466120 1.081136 33 H 3.245627 2.150751 6.128443 12.194556 3.153738 34 H 3.128316 4.857501 1.997249 8.174569 4.222524 35 H 5.116457 6.155801 3.325908 10.976581 6.167148 36 H 6.855685 8.924668 3.354235 7.746645 8.168289 37 H 6.832562 9.073174 4.084092 5.655475 8.042320 38 H 7.991189 10.238713 5.848361 3.503215 9.022020 39 H 6.490451 8.496776 4.894091 3.510812 7.297798 40 H 5.012044 7.065457 2.519664 5.670894 6.064614 41 H 4.188992 4.364158 4.992236 10.786199 4.492266 42 H 7.135117 6.129026 8.321774 14.980115 7.090359 43 H 6.738576 6.088862 7.454802 14.719630 6.994667 44 H 3.269477 3.999349 4.070699 10.939220 4.141740 45 H 2.508946 4.204963 2.736221 9.176459 3.751611 46 H 5.601308 6.858884 3.002481 9.674898 6.583481 47 H 6.637086 7.884083 3.487836 10.592420 7.713979 48 H 6.084762 6.881932 4.191721 11.361706 6.947851 11 12 13 14 15 11 C 0.000000 12 C 2.537041 0.000000 13 C 3.344840 1.560804 0.000000 14 C 4.789484 2.564053 1.573095 0.000000 15 C 5.857556 3.936511 2.566742 1.540679 0.000000 16 C 5.447975 2.973046 2.529482 1.507706 2.492946 17 C 7.216255 4.777930 4.830327 3.932282 4.709296 18 C 6.645952 4.363559 4.280144 3.685086 4.376821 19 C 10.274053 8.922878 8.932031 8.938987 9.293365 20 C 7.329005 5.327573 5.285675 4.945384 5.505359 21 C 8.330448 6.374445 6.535653 6.164706 6.803432 22 C 9.189739 7.447382 7.599159 7.362045 7.917396 23 C 9.164514 7.633491 7.631019 7.559670 7.962940 24 C 8.259242 6.781457 6.591198 6.605702 6.890865 25 C 7.298505 5.587383 5.336841 5.242258 5.580015 26 C 3.242173 2.518729 1.528287 2.549094 3.021575 27 C 3.590205 3.578815 2.542506 3.647048 3.701872 28 C 4.242523 4.713539 3.818122 4.798911 4.713630 29 C 4.587306 5.070491 4.360276 5.150805 5.161573 30 C 4.314647 4.385652 3.855321 4.440477 4.695831 31 C 3.652412 3.108627 2.564244 3.133512 3.654149 32 H 3.135985 4.463380 5.200000 6.620869 7.589078 33 H 1.080770 2.872778 3.530888 4.856634 5.868224 34 H 4.253820 2.624831 1.934749 2.545529 3.141973 35 H 4.940382 2.773533 2.175580 1.092667 2.162265 36 H 8.140751 5.735704 5.889444 4.970106 5.711225 37 H 8.596751 6.534978 6.831058 6.334112 7.085618 38 H 10.035324 8.311010 8.562816 8.295712 8.899208 39 H 8.485822 7.233416 6.927708 7.077770 7.227218 40 H 6.735051 5.097391 4.615064 4.611867 4.801107 41 H 3.852462 3.820713 2.738118 3.894095 3.850707 42 H 5.411726 6.114869 5.443464 6.203942 6.132176 43 H 4.988868 5.061762 4.699696 5.108168 5.407612 44 H 2.768401 1.091150 2.192468 2.839379 4.258520 45 H 3.325919 1.090266 2.185267 2.750923 4.191902 46 H 5.995426 4.216316 2.774402 2.167981 1.091657 47 H 6.827289 4.737266 3.521930 2.180105 1.093269 48 H 5.831683 4.258613 2.826980 2.177482 1.092645 16 17 18 19 20 16 C 0.000000 17 C 2.446614 0.000000 18 C 2.239216 1.373316 0.000000 19 C 7.758807 6.634742 5.716729 0.000000 20 C 3.605428 2.543150 1.472406 4.244439 0.000000 21 C 4.739161 3.042229 2.509636 3.728230 1.405597 22 C 5.995441 4.422795 3.783558 2.459465 2.430257 23 C 6.342826 5.226642 4.283810 1.432940 2.811504 24 C 5.549891 4.956780 3.771742 2.460765 2.429703 25 C 4.163426 3.773104 2.491550 3.730522 1.405244 26 C 3.876634 6.263859 5.776444 10.312233 6.780349 27 C 4.904207 7.279598 6.601124 10.575056 7.416035 28 C 6.161419 8.573500 7.957663 11.920269 8.801873 29 C 6.602348 9.016510 8.589009 12.955474 9.583810 30 C 5.882255 8.224165 7.978894 12.751358 9.108304 31 C 4.530522 6.853898 6.614614 11.496071 7.766703 32 H 6.744845 7.906947 6.989789 8.710711 7.038266 33 H 5.728018 7.641831 7.202003 11.199726 8.034643 34 H 2.514707 4.260875 3.236309 7.106073 3.818156 35 H 2.123106 4.278637 4.344229 9.821249 5.712653 36 H 3.506130 1.079795 2.212293 6.627298 2.942139 37 H 4.848828 2.754520 2.734639 4.593523 2.163685 38 H 6.886132 5.088017 4.658415 2.677546 3.413803 39 H 6.188610 5.895375 4.640980 2.680382 3.412849 40 H 3.777420 4.039870 2.689049 4.604585 2.152806 41 H 4.935669 7.197396 6.343395 9.830546 6.972642 42 H 7.668925 10.085412 9.668121 13.976714 10.657194 43 H 6.515917 8.767301 8.665074 13.630880 9.869444 44 H 3.389756 5.129948 4.987446 9.837022 6.092344 45 H 2.559028 3.909711 3.504265 8.075195 4.431278 46 H 2.772133 4.832644 4.217316 8.601639 5.110630 47 H 2.707049 4.530392 4.431866 9.473267 5.616229 48 H 3.444924 5.740390 5.429735 10.267267 6.549634 21 22 23 24 25 21 C 0.000000 22 C 1.387850 0.000000 23 C 2.418359 1.405389 0.000000 24 C 2.791964 2.428444 1.404370 0.000000 25 C 2.418103 2.793665 2.419361 1.388907 0.000000 26 C 8.053549 9.093590 9.050434 7.938188 6.728680 27 C 8.746478 9.653669 9.412193 8.188623 7.105242 28 C 10.133002 11.042107 10.780425 9.538471 8.478023 29 C 10.876726 11.885765 11.752794 10.567354 9.425452 30 C 10.336044 11.444569 11.474132 10.382741 9.152387 31 C 8.972313 10.103703 10.190937 9.148249 7.886438 32 H 7.819684 8.238309 7.931782 7.150393 6.673103 33 H 9.067334 10.011401 10.040658 9.114990 8.073476 34 H 5.147310 6.026342 5.858892 4.729725 3.552052 35 H 6.821754 8.091161 8.418621 7.551519 6.174733 36 H 2.940611 4.265333 5.291079 5.296672 4.296352 37 H 1.084990 2.136193 3.396169 3.876653 3.405901 38 H 2.150645 1.084554 2.158712 3.410030 3.878177 39 H 3.876522 3.410356 2.158003 1.084570 2.150605 40 H 3.398969 3.877185 3.402167 2.146430 1.083538 41 H 8.321234 9.113486 8.739141 7.462891 6.481615 42 H 11.955732 12.954029 12.793681 11.589208 10.468920 43 H 11.048831 12.209958 12.324857 11.281384 10.018283 44 H 7.058410 8.209743 8.519278 7.737017 6.506529 45 H 5.379119 6.473286 6.765814 6.037013 4.849720 46 H 6.473343 7.458533 7.334425 6.167654 4.937248 47 H 6.824052 7.978473 8.128192 7.150260 5.836859 48 H 7.862403 8.963121 8.959592 7.836631 6.554338 26 27 28 29 30 26 C 0.000000 27 C 1.398027 0.000000 28 C 2.413115 1.389576 0.000000 29 C 2.832473 2.435912 1.389672 0.000000 30 C 2.450499 2.795503 2.389611 1.394587 0.000000 31 C 1.398302 2.385204 2.727774 2.398825 1.387536 32 H 5.620687 5.567907 6.388809 7.178984 7.221241 33 H 3.040247 3.465828 3.847496 3.885988 3.500483 34 H 3.210646 3.628404 5.017575 5.901195 5.656728 35 H 2.762762 4.047968 5.005623 5.058473 4.099461 36 H 7.317052 8.354301 9.642785 10.054538 9.217282 37 H 8.355843 9.187764 10.558102 11.186645 10.522281 38 H 10.071306 10.675671 12.064530 12.877607 12.390644 39 H 8.159592 8.226018 9.525553 10.648912 10.605743 40 H 5.909937 6.172436 7.526041 8.524315 8.342742 41 H 2.150272 1.081442 2.149166 3.409565 3.876786 42 H 3.915791 3.409326 2.147588 1.083641 2.170063 43 H 3.415322 3.878786 3.389073 2.171065 1.083982 44 H 2.732298 3.971338 4.899536 4.951063 4.021743 45 H 3.465540 4.491074 5.709826 6.127204 5.422306 46 H 3.343080 3.696724 4.802912 5.515096 5.284651 47 H 4.029903 4.762121 5.694315 6.025671 5.464631 48 H 2.683851 3.215169 3.978619 4.307874 3.921095 31 32 33 34 35 31 C 0.000000 32 H 6.492902 0.000000 33 H 3.049060 4.167639 0.000000 34 H 4.450504 4.850377 4.836328 0.000000 35 H 2.823599 7.142626 4.808346 3.540641 0.000000 36 H 7.850380 8.709764 8.575445 5.297541 5.225793 37 H 9.138714 8.305660 9.270959 5.685061 6.838910 38 H 11.036034 9.001725 10.862565 7.051165 8.963135 39 H 9.445655 7.173264 9.363986 5.001727 8.085689 40 H 7.132580 6.301214 7.467529 2.758900 5.626811 41 H 3.373324 5.192700 4.009749 3.190969 4.536006 42 H 3.394515 7.952006 4.647460 6.954014 6.067548 43 H 2.135692 8.022584 4.054156 6.574053 4.564945 44 H 2.790545 5.176577 2.742475 3.623244 2.607587 45 H 4.100409 4.599058 3.821524 2.525287 3.059756 46 H 4.281791 7.319541 6.159422 2.702695 3.063150 47 H 4.464755 8.553031 6.811362 3.962770 2.527302 48 H 3.113635 7.836371 5.677045 3.794364 2.481012 36 37 38 39 40 36 H 0.000000 37 H 2.321938 0.000000 38 H 4.728495 2.462588 0.000000 39 H 6.310591 4.961159 4.304470 0.000000 40 H 4.765079 4.301402 4.961707 2.477461 0.000000 41 H 8.273100 8.873732 10.157559 7.396451 5.503116 42 H 11.119431 12.270238 13.950207 11.630778 9.548902 43 H 9.710319 11.150152 13.123539 11.558518 9.252270 44 H 6.021485 7.076369 9.018719 8.247564 6.063686 45 H 4.815873 5.492055 7.296568 6.603561 4.534148 46 H 5.845826 6.912659 8.486134 6.388763 4.052008 47 H 5.425884 7.016513 8.912247 7.562019 5.170348 48 H 6.740623 8.146881 9.955496 8.096314 5.710476 41 42 43 44 45 41 H 0.000000 42 H 4.290983 0.000000 43 H 4.960160 2.536022 0.000000 44 H 4.460385 5.947280 4.495965 0.000000 45 H 4.572608 7.182356 6.065237 1.774660 0.000000 46 H 3.534506 6.478749 6.118425 4.773095 4.394638 47 H 4.929121 6.948753 6.045279 4.953922 4.847513 48 H 3.565296 5.212335 4.622575 4.450250 4.751350 46 47 48 46 H 0.000000 47 H 1.778807 0.000000 48 H 1.773447 1.774390 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319012 0.0727083 0.0650531 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9188578558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.8602347749 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000579 -0.000249 0.000378 Rot= 1.000000 0.000001 -0.000015 -0.000017 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48156887 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000074101 -0.000079464 -0.000016608 2 9 0.000022864 0.000052488 0.000022128 3 9 -0.000008193 -0.000000204 -0.000002754 4 8 0.000003489 0.000082644 0.000088500 5 7 -0.000022833 0.000078050 0.000059166 6 7 -0.000008892 -0.000033760 -0.000058327 7 7 -0.000001641 -0.000013439 -0.000030717 8 7 0.000033293 0.000053574 0.000006142 9 7 -0.015856272 0.009285272 -0.014478871 10 6 0.000009707 -0.000006018 0.000048096 11 6 -0.000057998 -0.000027410 0.000025772 12 6 -0.000048408 -0.000009986 0.000078809 13 6 0.000024097 -0.000016577 -0.000116916 14 6 -0.000043157 -0.000091243 0.000006876 15 6 -0.000034195 0.000073058 0.000070680 16 6 -0.000051878 0.000010503 0.000051648 17 6 -0.000049873 0.000027617 -0.000058803 18 6 -0.000015379 -0.000090249 0.000054772 19 6 0.015488908 -0.009057688 0.014196347 20 6 0.000015989 0.000033424 -0.000080995 21 6 -0.000010524 -0.000012727 0.000023354 22 6 -0.000250236 0.000119680 0.000093540 23 6 0.000501268 -0.000325646 0.000381546 24 6 -0.000006196 -0.000006075 -0.000315786 25 6 0.000084179 0.000061971 0.000054597 26 6 -0.000034649 -0.000017392 0.000014982 27 6 -0.000033125 0.000016594 0.000060009 28 6 0.000025722 -0.000029707 -0.000026511 29 6 -0.000014065 0.000053693 0.000021129 30 6 -0.000046645 0.000008009 0.000056370 31 6 0.000015204 -0.000047417 -0.000030023 32 1 0.000008642 0.000003076 -0.000023653 33 1 0.000043253 0.000038475 -0.000012083 34 1 -0.000037287 -0.000102153 -0.000055846 35 1 0.000061492 0.000063607 -0.000050342 36 1 0.000014488 0.000055784 0.000025959 37 1 0.000010459 -0.000035812 0.000046598 38 1 0.000012835 0.000000093 -0.000006810 39 1 0.000002374 0.000002487 0.000031888 40 1 0.000006227 -0.000036497 0.000003134 41 1 0.000038623 0.000031049 -0.000022925 42 1 0.000007602 -0.000043597 -0.000016787 43 1 0.000023491 0.000001810 -0.000035613 44 1 -0.000016916 -0.000050125 -0.000053979 45 1 0.000084945 0.000051332 0.000024850 46 1 0.000000713 -0.000013987 -0.000040869 47 1 0.000018623 -0.000031692 -0.000003279 48 1 0.000015772 -0.000025421 -0.000008393 ------------------------------------------------------------------- Cartesian Forces: Max 0.015856272 RMS 0.002728050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393829 RMS 0.001451515 Search for a local minimum. Step number 101 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 55 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312703 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31705 -0.00007 0.00000 -0.00014 -0.00014 3.31691 R2 3.26938 -0.00005 0.00000 -0.00012 -0.00012 3.26926 R3 2.58086 0.00001 0.00000 0.00001 0.00001 2.58087 R4 2.54679 -0.00001 0.00000 -0.00001 -0.00001 2.54678 R5 2.66337 -0.00001 0.00000 -0.00002 -0.00002 2.66335 R6 1.84277 -0.00001 0.00000 -0.00002 -0.00002 1.84275 R7 2.57171 -0.00001 0.00000 -0.00003 -0.00003 2.57168 R8 2.55913 0.00001 0.00000 0.00001 0.00001 2.55915 R9 2.73516 -0.00000 0.00000 -0.00001 -0.00001 2.73515 R10 2.50383 -0.00000 0.00000 -0.00000 -0.00000 2.50383 R11 2.57872 0.00000 0.00000 0.00001 0.00001 2.57873 R12 2.49804 -0.00000 0.00000 -0.00001 -0.00001 2.49804 R13 2.46451 0.00000 0.00000 0.00000 0.00000 2.46451 R14 2.61728 0.00001 0.00000 0.00003 0.00003 2.61731 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04305 -0.00000 0.00000 -0.00001 -0.00001 2.04304 R17 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94949 0.00006 0.00000 0.00012 0.00012 2.94961 R19 2.06197 -0.00000 0.00000 -0.00001 -0.00001 2.06197 R20 2.06030 -0.00000 0.00000 -0.00001 -0.00001 2.06030 R21 2.97272 -0.00001 0.00000 -0.00002 -0.00002 2.97270 R22 2.88804 -0.00003 0.00000 -0.00006 -0.00006 2.88798 R23 2.91146 -0.00001 0.00000 -0.00003 -0.00003 2.91143 R24 2.84915 0.00001 0.00000 0.00002 0.00002 2.84917 R25 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R26 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R27 2.06598 0.00000 0.00000 0.00001 0.00001 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59519 0.00001 0.00000 0.00003 0.00003 2.59522 R30 2.04052 0.00000 0.00000 0.00001 0.00001 2.04052 R31 2.78244 -0.00004 0.00000 -0.00009 -0.00009 2.78235 R32 2.70786 -0.00051 0.00000 -0.00110 -0.00110 2.70677 R33 2.65619 0.00007 0.00000 0.00015 0.00015 2.65635 R34 2.65553 0.00006 0.00000 0.00012 0.00012 2.65565 R35 2.62266 -0.00007 0.00000 -0.00015 -0.00015 2.62250 R36 2.05033 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R37 2.65580 0.00021 0.00000 0.00044 0.00044 2.65624 R38 2.04951 -0.00001 0.00000 -0.00002 -0.00002 2.04949 R39 2.65388 0.00020 0.00000 0.00042 0.00042 2.65430 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62451 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04759 -0.00000 0.00000 -0.00001 -0.00001 2.04758 R43 2.64189 -0.00000 0.00000 -0.00001 -0.00001 2.64188 R44 2.64241 0.00000 0.00000 0.00001 0.00001 2.64242 R45 2.62592 0.00000 0.00000 0.00001 0.00001 2.62592 R46 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63539 0.00000 0.00000 0.00001 0.00001 2.63540 R49 2.04778 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62206 -0.00000 0.00000 -0.00001 -0.00001 2.62206 R51 2.04843 -0.00000 0.00000 -0.00001 -0.00001 2.04842 A1 1.55625 0.00002 0.00000 0.00004 0.00004 1.55629 A2 1.86837 0.00003 0.00000 0.00007 0.00007 1.86844 A3 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A4 2.10201 -0.00004 0.00000 -0.00009 -0.00009 2.10192 A5 2.26489 0.00004 0.00000 0.00008 0.00008 2.26497 A6 1.78292 0.00001 0.00000 0.00003 0.00003 1.78295 A7 1.78651 0.00001 0.00000 0.00003 0.00003 1.78654 A8 1.96726 -0.00002 0.00000 -0.00003 -0.00003 1.96722 A9 2.01424 -0.00002 0.00000 -0.00004 -0.00004 2.01421 A10 2.12086 0.00003 0.00000 0.00006 0.00006 2.12092 A11 2.14806 -0.00001 0.00000 -0.00003 -0.00003 2.14803 A12 1.92891 -0.00001 0.00000 -0.00002 -0.00002 1.92889 A13 2.14181 0.00007 0.00000 0.00014 0.00014 2.14195 A14 2.21247 -0.00006 0.00000 -0.00012 -0.00012 2.21235 A15 1.95484 -0.00004 0.00000 -0.00008 -0.00008 1.95476 A16 1.90942 0.00004 0.00000 0.00009 0.00009 1.90952 A17 1.85707 -0.00004 0.00000 -0.00009 -0.00009 1.85698 A18 1.92463 -0.00004 0.00000 -0.00008 -0.00008 1.92454 A19 1.91567 0.00006 0.00000 0.00013 0.00013 1.91580 A20 1.90041 0.00002 0.00000 0.00004 0.00004 1.90045 A21 1.91849 0.00000 0.00000 0.00000 0.00000 1.91849 A22 1.92493 -0.00003 0.00000 -0.00006 -0.00006 1.92487 A23 1.86736 0.00002 0.00000 0.00005 0.00005 1.86742 A24 1.91642 0.00002 0.00000 0.00005 0.00005 1.91647 A25 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A26 1.92941 -0.00002 0.00000 -0.00004 -0.00004 1.92937 A27 1.93792 0.00001 0.00000 0.00002 0.00002 1.93794 A28 1.92617 -0.00001 0.00000 -0.00002 -0.00002 1.92615 A29 1.88565 -0.00003 0.00000 -0.00007 -0.00007 1.88558 A30 1.91505 0.00000 0.00000 0.00001 0.00001 1.91506 A31 1.90606 0.00001 0.00000 0.00002 0.00002 1.90608 A32 1.89209 0.00002 0.00000 0.00004 0.00004 1.89212 A33 1.91488 0.00004 0.00000 0.00008 0.00008 1.91497 A34 1.92991 0.00003 0.00000 0.00007 0.00007 1.92997 A35 1.92693 0.00002 0.00000 0.00005 0.00005 1.92698 A36 1.90245 -0.00003 0.00000 -0.00007 -0.00007 1.90237 A37 1.89482 -0.00004 0.00000 -0.00009 -0.00009 1.89473 A38 1.89424 -0.00002 0.00000 -0.00004 -0.00004 1.89421 A39 1.98093 0.00001 0.00000 0.00002 0.00002 1.98095 A40 2.13888 -0.00002 0.00000 -0.00005 -0.00005 2.13883 A41 2.16335 0.00002 0.00000 0.00003 0.00003 2.16338 A42 1.93152 -0.00000 0.00000 -0.00001 -0.00001 1.93151 A43 2.11027 0.00001 0.00000 0.00001 0.00001 2.11029 A44 2.24104 -0.00000 0.00000 -0.00000 -0.00000 2.24104 A45 1.98873 -0.00001 0.00000 -0.00002 -0.00002 1.98871 A46 2.08407 -0.00003 0.00000 -0.00006 -0.00006 2.08401 A47 2.21033 0.00004 0.00000 0.00008 0.00008 2.21041 A48 2.11827 -0.00004 0.00000 -0.00009 -0.00009 2.11818 A49 2.09329 -0.00000 0.00000 -0.00000 -0.00000 2.09329 A50 2.07163 0.00004 0.00000 0.00009 0.00009 2.07172 A51 2.11032 0.00000 0.00000 0.00001 0.00001 2.11033 A52 2.09575 0.00006 0.00000 0.00012 0.00012 2.09586 A53 2.07692 -0.00006 0.00000 -0.00012 -0.00012 2.07679 A54 2.09343 -0.00002 0.00000 -0.00005 -0.00005 2.09338 A55 2.10120 0.00002 0.00000 0.00005 0.00005 2.10125 A56 2.08851 0.00000 0.00000 0.00000 0.00000 2.08852 A57 2.09631 -0.00004 0.00000 -0.00008 -0.00008 2.09623 A58 2.09940 0.00004 0.00000 0.00009 0.00009 2.09949 A59 2.08747 -0.00000 0.00000 -0.00001 -0.00001 2.08746 A60 2.09482 -0.00004 0.00000 -0.00008 -0.00008 2.09474 A61 2.08883 -0.00001 0.00000 -0.00002 -0.00002 2.08880 A62 2.09953 0.00005 0.00000 0.00010 0.00010 2.09964 A63 2.10863 0.00002 0.00000 0.00004 0.00004 2.10867 A64 2.08049 0.00001 0.00000 0.00003 0.00003 2.08051 A65 2.09405 -0.00003 0.00000 -0.00007 -0.00007 2.09399 A66 2.10459 0.00000 0.00000 0.00000 0.00000 2.10459 A67 2.13471 0.00000 0.00000 0.00001 0.00001 2.13471 A68 2.04333 -0.00000 0.00000 -0.00001 -0.00001 2.04332 A69 2.09293 0.00000 0.00000 0.00001 0.00001 2.09293 A70 2.08974 0.00004 0.00000 0.00009 0.00009 2.08983 A71 2.10045 -0.00004 0.00000 -0.00009 -0.00009 2.10036 A72 2.07173 0.00001 0.00000 0.00002 0.00002 2.07175 A73 2.07452 -0.00000 0.00000 -0.00001 -0.00001 2.07451 A74 2.13694 -0.00001 0.00000 -0.00001 -0.00001 2.13693 A75 2.06373 0.00001 0.00000 0.00002 0.00002 2.06375 A76 2.09469 -0.00003 0.00000 -0.00007 -0.00007 2.09462 A77 2.12477 0.00002 0.00000 0.00005 0.00005 2.12482 A78 2.07930 -0.00001 0.00000 -0.00003 -0.00003 2.07927 A79 2.12598 -0.00004 0.00000 -0.00008 -0.00008 2.12590 A80 2.07791 0.00005 0.00000 0.00011 0.00011 2.07801 A81 2.08229 -0.00000 0.00000 -0.00001 -0.00001 2.08228 A82 2.05071 -0.00001 0.00000 -0.00002 -0.00002 2.05070 A83 2.15015 0.00001 0.00000 0.00002 0.00002 2.15017 A84 3.13931 0.00003 0.00000 0.00007 0.00007 3.13938 A85 3.14464 0.00000 0.00000 0.00000 0.00000 3.14464 D1 -0.00086 0.00002 0.00000 0.00004 0.00004 -0.00082 D2 3.13283 0.00002 0.00000 0.00005 0.00005 3.13288 D3 0.00813 -0.00003 0.00000 -0.00006 -0.00006 0.00808 D4 -3.10739 -0.00004 0.00000 -0.00008 -0.00008 -3.10748 D5 1.15993 0.00007 0.00000 0.00015 0.00015 1.16009 D6 -0.95558 0.00006 0.00000 0.00012 0.00012 -0.95546 D7 -3.05490 0.00008 0.00000 0.00018 0.00018 -3.05472 D8 0.01075 -0.00000 0.00000 -0.00000 -0.00000 0.01075 D9 3.06345 -0.00002 0.00000 -0.00005 -0.00005 3.06340 D10 -0.01319 0.00001 0.00000 0.00001 0.00001 -0.01318 D11 3.12871 -0.00001 0.00000 -0.00002 -0.00002 3.12869 D12 -3.05503 0.00004 0.00000 0.00008 0.00008 -3.05495 D13 0.08687 0.00002 0.00000 0.00005 0.00005 0.08692 D14 -1.59182 0.00002 0.00000 0.00004 0.00004 -1.59178 D15 2.55186 0.00006 0.00000 0.00014 0.00014 2.55200 D16 0.50149 0.00004 0.00000 0.00009 0.00009 0.50159 D17 1.44072 -0.00001 0.00000 -0.00003 -0.00003 1.44069 D18 -0.69878 0.00003 0.00000 0.00006 0.00006 -0.69872 D19 -2.74915 0.00001 0.00000 0.00002 0.00002 -2.74913 D20 -0.00531 -0.00001 0.00000 -0.00001 -0.00001 -0.00532 D21 3.12852 0.00002 0.00000 0.00003 0.00003 3.12855 D22 -0.00223 0.00001 0.00000 0.00002 0.00002 -0.00221 D23 -3.13593 -0.00001 0.00000 -0.00003 -0.00003 -3.13595 D24 0.00913 -0.00001 0.00000 -0.00002 -0.00002 0.00911 D25 -3.13278 0.00001 0.00000 0.00002 0.00002 -3.13277 D26 -0.00670 -0.00000 0.00000 -0.00001 -0.00001 -0.00671 D27 -3.14026 -0.00001 0.00000 -0.00002 -0.00002 -3.14028 D28 0.01334 -0.00002 0.00000 -0.00004 -0.00004 0.01330 D29 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D30 0.89932 0.00002 0.00000 0.00005 0.00005 0.89937 D31 3.01993 0.00001 0.00000 0.00001 0.00001 3.01994 D32 -1.14468 -0.00000 0.00000 -0.00001 -0.00001 -1.14469 D33 3.03015 0.00003 0.00000 0.00006 0.00006 3.03021 D34 -1.13242 0.00001 0.00000 0.00002 0.00002 -1.13240 D35 0.98616 -0.00000 0.00000 -0.00000 -0.00000 0.98616 D36 -1.15940 0.00006 0.00000 0.00013 0.00013 -1.15927 D37 0.96121 0.00005 0.00000 0.00010 0.00010 0.96130 D38 3.07979 0.00003 0.00000 0.00007 0.00007 3.07986 D39 -1.01912 0.00002 0.00000 0.00004 0.00004 -1.01908 D40 1.10840 0.00003 0.00000 0.00006 0.00006 1.10846 D41 -3.10888 0.00002 0.00000 0.00004 0.00004 -3.10884 D42 -3.13587 0.00002 0.00000 0.00004 0.00004 -3.13583 D43 -1.00835 0.00003 0.00000 0.00006 0.00006 -1.00829 D44 1.05756 0.00002 0.00000 0.00004 0.00004 1.05760 D45 1.04246 0.00002 0.00000 0.00004 0.00004 1.04250 D46 -3.11320 0.00003 0.00000 0.00006 0.00006 -3.11315 D47 -1.04730 0.00002 0.00000 0.00004 0.00004 -1.04726 D48 -0.03619 0.00000 0.00000 0.00000 0.00000 -0.03619 D49 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D50 2.03986 0.00002 0.00000 0.00003 0.00003 2.03989 D51 -1.06453 0.00001 0.00000 0.00003 0.00003 -1.06450 D52 -2.13264 0.00003 0.00000 0.00007 0.00007 -2.13257 D53 1.04616 0.00003 0.00000 0.00006 0.00006 1.04622 D54 0.99896 -0.00000 0.00000 -0.00000 -0.00000 0.99895 D55 3.09793 -0.00000 0.00000 -0.00000 -0.00000 3.09793 D56 -1.08870 0.00001 0.00000 0.00003 0.00003 -1.08867 D57 -1.13504 -0.00000 0.00000 -0.00000 -0.00000 -1.13504 D58 0.96394 -0.00000 0.00000 -0.00000 -0.00000 0.96394 D59 3.06049 0.00001 0.00000 0.00003 0.00003 3.06052 D60 3.07650 -0.00003 0.00000 -0.00007 -0.00007 3.07644 D61 -1.10770 -0.00003 0.00000 -0.00006 -0.00006 -1.10777 D62 0.98885 -0.00002 0.00000 -0.00004 -0.00004 0.98881 D63 2.35307 0.00000 0.00000 0.00001 0.00001 2.35308 D64 -0.79725 0.00001 0.00000 0.00002 0.00002 -0.79723 D65 -1.78914 0.00002 0.00000 0.00003 0.00003 -1.78911 D66 1.34372 0.00002 0.00000 0.00005 0.00005 1.34376 D67 0.29111 0.00004 0.00000 0.00009 0.00009 0.29120 D68 -2.85922 0.00005 0.00000 0.00010 0.00010 -2.85912 D69 -0.01369 0.00003 0.00000 0.00006 0.00006 -0.01363 D70 3.13989 0.00001 0.00000 0.00002 0.00002 3.13991 D71 3.09936 0.00004 0.00000 0.00009 0.00009 3.09946 D72 -0.03024 0.00002 0.00000 0.00005 0.00005 -0.03019 D73 2.87442 0.00002 0.00000 0.00003 0.00003 2.87445 D74 -0.26729 0.00001 0.00000 0.00001 0.00001 -0.26728 D75 -0.27975 0.00004 0.00000 0.00008 0.00008 -0.27967 D76 2.86172 0.00003 0.00000 0.00006 0.00006 2.86178 D77 3.12895 -0.00001 0.00000 -0.00001 -0.00001 3.12894 D78 -0.03437 -0.00000 0.00000 -0.00000 -0.00000 -0.03437 D79 -0.01252 0.00000 0.00000 0.00001 0.00001 -0.01252 D80 3.10734 0.00001 0.00000 0.00002 0.00002 3.10736 D81 -3.13269 0.00002 0.00000 0.00004 0.00004 -3.13265 D82 0.00358 -0.00001 0.00000 -0.00001 -0.00001 0.00357 D83 0.00879 0.00001 0.00000 0.00002 0.00002 0.00881 D84 -3.13813 -0.00002 0.00000 -0.00003 -0.00003 -3.13816 D85 0.00702 -0.00001 0.00000 -0.00003 -0.00003 0.00700 D86 3.13829 -0.00001 0.00000 -0.00001 -0.00001 3.13827 D87 -3.11307 -0.00002 0.00000 -0.00004 -0.00004 -3.11311 D88 0.01819 -0.00001 0.00000 -0.00003 -0.00003 0.01816 D89 3.14149 -0.00000 0.00000 -0.00001 -0.00001 3.14148 D90 0.00237 0.00001 0.00000 0.00001 0.00001 0.00238 D91 0.01015 -0.00001 0.00000 -0.00002 -0.00002 0.01013 D92 -3.12897 0.00000 0.00000 0.00000 0.00000 -3.12897 D93 3.13802 0.00002 0.00000 0.00004 0.00004 3.13806 D94 -0.00117 0.00001 0.00000 0.00002 0.00002 -0.00115 D95 -0.00605 0.00001 0.00000 0.00001 0.00001 -0.00603 D96 3.13795 -0.00000 0.00000 -0.00001 -0.00001 3.13795 D97 0.00039 -0.00002 0.00000 -0.00003 -0.00003 0.00036 D98 -3.13584 0.00001 0.00000 0.00002 0.00002 -3.13582 D99 3.13956 -0.00001 0.00000 -0.00001 -0.00001 3.13955 D100 0.00333 0.00002 0.00000 0.00005 0.00005 0.00338 D101 -3.10625 -0.00003 0.00000 -0.00007 -0.00007 -3.10633 D102 0.02273 -0.00002 0.00000 -0.00005 -0.00005 0.02268 D103 0.00003 -0.00003 0.00000 -0.00007 -0.00007 -0.00004 D104 3.12901 -0.00002 0.00000 -0.00005 -0.00005 3.12897 D105 -0.02834 0.00005 0.00000 0.00010 0.00010 -0.02824 D106 3.10381 0.00002 0.00000 0.00005 0.00005 3.10386 D107 -3.13397 0.00005 0.00000 0.00010 0.00010 -3.13387 D108 -0.00182 0.00002 0.00000 0.00005 0.00005 -0.00177 D109 3.14140 0.00002 0.00000 0.00004 0.00004 3.14145 D110 0.00183 0.00002 0.00000 0.00004 0.00004 0.00187 D111 0.01250 0.00001 0.00000 0.00002 0.00002 0.01252 D112 -3.12708 0.00001 0.00000 0.00002 0.00002 -3.12706 D113 -3.14147 0.00001 0.00000 0.00001 0.00001 -3.14146 D114 -0.00244 0.00001 0.00000 0.00003 0.00003 -0.00242 D115 -0.00189 0.00001 0.00000 0.00001 0.00001 -0.00188 D116 3.13713 0.00001 0.00000 0.00003 0.00003 3.13716 D117 0.00012 -0.00002 0.00000 -0.00004 -0.00004 0.00008 D118 -3.14158 -0.00001 0.00000 -0.00002 -0.00002 3.14159 D119 -3.13886 -0.00002 0.00000 -0.00005 -0.00005 -3.13891 D120 0.00263 -0.00002 0.00000 -0.00004 -0.00004 0.00259 D121 3.13407 -0.00002 0.00000 -0.00004 -0.00004 3.13402 D122 0.00176 0.00000 0.00000 0.00001 0.00001 0.00176 D123 -0.00743 -0.00003 0.00000 -0.00006 -0.00006 -0.00748 D124 -3.13973 -0.00000 0.00000 -0.00001 -0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.023394 0.000002 NO RMS Force 0.001452 0.000001 NO Maximum Displacement 0.032814 0.000006 NO RMS Displacement 0.003127 0.000004 NO Predicted change in Energy=-5.668769D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.011463 7.925165 6.660939 2 9 0 -2.053459 10.787941 2.831545 3 9 0 2.378537 9.531477 -0.063672 4 8 0 1.079698 8.397408 4.427259 5 7 0 1.116187 11.145994 5.106615 6 7 0 2.107613 10.853983 5.991929 7 7 0 2.786388 12.453226 4.525377 8 7 0 -0.511580 7.354434 6.481782 9 7 0 3.781011 4.327154 12.019230 10 6 0 3.078917 11.665883 5.600858 11 6 0 1.547314 12.092378 4.239172 12 6 0 -0.122212 10.396920 5.119481 13 6 0 -0.071107 9.166191 4.160833 14 6 0 -1.365848 8.292161 4.346054 15 6 0 -1.340925 7.063098 3.417384 16 6 0 -1.495601 7.844075 5.779787 17 6 0 -2.216459 7.249250 8.040819 18 6 0 -0.890071 7.017332 7.770732 19 6 0 3.002956 4.782534 11.309668 20 6 0 0.108973 6.452717 8.693206 21 6 0 -0.126167 6.390866 10.077696 22 6 0 0.815830 5.843118 10.937068 23 6 0 2.028167 5.348483 10.425847 24 6 0 2.277877 5.415672 9.045260 25 6 0 1.326988 5.961739 8.192930 26 6 0 0.043273 9.656219 2.717799 27 6 0 1.171636 9.351893 1.950566 28 6 0 1.280270 9.839785 0.653997 29 6 0 0.300150 10.634799 0.072188 30 6 0 -0.830842 10.946040 0.826424 31 6 0 -0.936299 10.455112 2.119913 32 1 0 4.030386 11.696822 6.113301 33 1 0 0.931575 12.473633 3.436945 34 1 0 0.970304 8.018445 5.319069 35 1 0 -2.230851 8.912230 4.098663 36 1 0 -2.762461 7.041004 8.948829 37 1 0 -1.045168 6.792354 10.491746 38 1 0 0.626948 5.802466 12.004263 39 1 0 3.214313 5.037489 8.649872 40 1 0 1.518107 6.008326 7.127403 41 1 0 1.961372 8.746846 2.374543 42 1 0 0.427274 10.997495 -0.941012 43 1 0 -1.630353 11.561345 0.429951 44 1 0 -0.947414 11.055901 4.844919 45 1 0 -0.266880 10.059025 6.145915 46 1 0 -0.444043 6.472127 3.612505 47 1 0 -2.222242 6.437890 3.583635 48 1 0 -1.329982 7.376563 2.370725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876219 0.000000 3 F 8.766569 5.440916 0.000000 4 O 4.685076 4.251779 4.810567 0.000000 5 N 5.461425 3.918009 5.561660 2.831533 0.000000 6 N 5.935528 5.225601 6.204251 3.088618 1.360874 7 N 7.660225 5.391322 5.455486 4.401372 2.199151 8 N 2.570457 5.243147 7.478988 2.800183 4.349326 9 N 9.369882 12.656870 13.230587 9.027850 10.068869 10 C 7.225612 5.897555 6.093695 4.007136 2.089706 11 C 6.634234 4.080261 5.075787 3.729188 1.354241 12 C 4.102857 3.019480 5.819606 2.433476 1.447381 13 C 4.054180 2.885619 4.897002 1.409385 2.494752 14 C 2.863813 2.999244 5.916249 2.449157 3.857890 15 C 3.748934 3.837364 5.660834 2.942728 5.055783 16 C 1.755233 4.203532 7.211261 2.961026 4.263480 17 C 1.730018 6.299638 9.591940 5.024016 5.907681 18 C 2.560489 6.321908 8.853395 4.118666 5.307395 19 C 8.225573 11.554688 12.340795 8.008357 9.084679 20 C 4.004414 7.604561 9.555762 4.787737 5.992075 21 C 4.727921 8.692262 10.907994 6.116188 6.990446 22 C 6.104783 9.918850 11.707362 6.997973 7.887008 23 C 6.797919 10.194154 11.298239 6.795482 7.920673 24 C 6.321365 9.286118 9.996131 5.626039 7.049754 25 C 5.002420 7.966436 9.056504 4.491538 6.037075 26 C 5.279802 2.385376 3.633951 2.362422 3.012809 27 C 6.459217 3.638625 2.354998 2.655844 3.630774 28 C 7.626801 4.093222 1.347699 4.044526 4.643157 29 C 7.856242 3.630011 2.357004 4.957848 5.125689 30 C 6.922598 2.353785 3.618476 4.807464 4.706478 31 C 5.597130 1.365739 4.075448 3.690832 3.689228 32 H 8.007056 6.972026 6.750727 4.736605 3.131994 33 H 6.828635 3.481162 4.796279 4.197413 2.141146 34 H 4.202831 4.795939 5.765959 0.975143 3.138150 35 H 2.854630 2.270539 6.241391 3.366416 4.148293 36 H 2.465397 7.208563 10.670402 6.086593 6.830627 37 H 4.452489 8.698278 11.429846 6.623386 7.254327 38 H 6.804043 10.778604 12.751810 8.021826 8.739004 39 H 7.145266 9.729853 9.839731 5.803111 7.366861 40 H 4.940534 7.352224 8.053849 3.631899 5.535409 41 H 6.616452 4.527006 2.595104 2.261217 3.732890 42 H 8.891219 4.519971 2.593523 6.000370 6.088550 43 H 7.345371 2.558286 4.520534 5.773505 5.439410 44 H 4.166502 2.312750 6.122098 3.369156 2.082078 45 H 3.514448 3.835131 6.770193 2.743724 2.043165 46 H 4.242159 4.671870 5.553454 2.586951 5.148952 47 H 3.507799 4.417813 6.636286 3.931186 5.969156 48 H 4.640504 3.517567 4.931841 3.328366 5.260936 6 7 8 9 10 6 N 0.000000 7 N 2.273563 0.000000 8 N 4.398519 6.379796 0.000000 9 N 9.040360 11.098655 7.632437 0.000000 10 C 1.324972 1.364603 5.679462 9.774732 0.000000 11 C 2.218043 1.321904 5.631737 11.216836 2.093298 12 C 2.437662 3.611275 3.356217 9.984175 3.476956 13 C 3.308833 4.370671 2.977128 10.000475 4.271391 14 C 4.619174 5.881129 2.484037 10.054306 5.719482 15 C 5.735112 6.878651 3.187982 10.378410 6.744493 16 C 4.699755 6.415080 1.304164 8.896180 5.963593 17 C 5.990797 8.029208 2.312633 7.767629 7.314442 18 C 5.183642 7.321040 1.385021 6.863367 6.486158 19 C 8.120498 10.242706 6.501931 1.147266 8.942973 20 C 5.537382 7.781096 2.467504 5.391133 6.749836 21 C 6.450014 8.721435 3.742673 4.826438 7.624988 22 C 7.157644 9.417346 4.888319 3.501646 8.215917 23 C 7.069403 9.266488 5.101940 2.579621 8.018362 24 C 6.239154 8.379444 4.255735 3.505536 7.181275 25 C 5.421055 7.597381 2.871926 4.830597 6.505794 26 C 4.051675 4.314542 4.446757 11.352808 4.643912 27 C 4.411909 4.342274 5.230199 11.551400 4.724077 28 C 5.496054 4.907754 6.584131 12.876775 5.571462 29 C 6.193408 5.414698 7.245867 13.951150 6.273027 30 C 5.943521 5.388712 6.707060 13.797020 6.212858 31 C 4.941357 4.861802 5.368473 12.561902 5.450221 32 H 2.102894 2.154339 6.294566 9.447444 1.081132 33 H 3.245655 2.150682 6.128616 12.171279 3.153737 34 H 3.128337 4.857509 1.997196 8.149715 4.222494 35 H 5.116359 6.155764 3.325941 10.949922 6.167077 36 H 6.855632 8.924617 3.354255 7.720711 8.168238 37 H 6.832657 9.073249 4.084171 5.630491 8.042396 38 H 7.991142 10.238629 5.848303 3.482081 9.021940 39 H 6.490073 8.496336 4.893989 3.489742 7.297289 40 H 5.011707 7.065112 2.519616 5.645976 6.064191 41 H 4.188902 4.363942 4.992366 10.764049 4.492081 42 H 7.135111 6.129109 8.321731 14.956900 7.090417 43 H 6.738572 6.088971 7.454825 14.694481 6.994743 44 H 3.269494 3.999487 4.070642 10.913513 4.141843 45 H 2.508762 4.204853 2.736329 9.150716 3.751458 46 H 5.601185 6.858758 3.002628 9.650131 6.583304 47 H 6.636973 7.884004 3.487933 10.566624 7.713844 48 H 6.084622 6.881826 4.191786 11.336437 6.947691 11 12 13 14 15 11 C 0.000000 12 C 2.537093 0.000000 13 C 3.344845 1.560868 0.000000 14 C 4.789529 2.564143 1.573083 0.000000 15 C 5.857552 3.936592 2.566740 1.540664 0.000000 16 C 5.448018 2.973082 2.529464 1.507716 2.492950 17 C 7.216259 4.777856 4.830268 3.932237 4.709285 18 C 6.645965 4.363525 4.280148 3.685101 4.376871 19 C 10.273491 8.922243 8.931526 8.938447 9.292923 20 C 7.328917 5.327447 5.285620 4.945339 5.505367 21 C 8.330434 6.374353 6.535651 6.164694 6.803477 22 C 9.189675 7.447238 7.599134 7.361996 7.917423 23 C 9.164403 7.633371 7.631006 7.559659 7.962992 24 C 8.258971 6.781224 6.591036 6.605562 6.890772 25 C 7.298320 5.587227 5.336759 5.242202 5.580018 26 C 3.242158 2.518750 1.528253 2.549018 3.021539 27 C 3.590141 3.578847 2.542474 3.646947 3.701770 28 C 4.242519 4.713587 3.818094 4.798788 4.713487 29 C 4.587343 5.070517 4.360235 5.150673 5.161444 30 C 4.314692 4.385662 3.855301 4.440395 4.695796 31 C 3.652428 3.108622 2.564221 3.133461 3.654164 32 H 3.135996 4.463350 5.199853 6.620741 7.588830 33 H 1.080767 2.873001 3.531084 4.856886 5.868435 34 H 4.253945 2.624990 1.934780 2.545444 3.141795 35 H 4.940406 2.773577 2.175513 1.092666 2.162267 36 H 8.140725 5.735590 5.889373 4.970056 5.711229 37 H 8.596853 6.534980 6.831131 6.334175 7.085716 38 H 10.035273 8.310865 8.562788 8.295660 8.899226 39 H 8.485554 7.233226 6.927600 7.077684 7.227186 40 H 6.734866 5.097269 4.615003 4.611832 4.801130 41 H 3.852385 3.820831 2.738184 3.894096 3.850674 42 H 5.411799 6.114916 5.443425 6.203804 6.132015 43 H 4.988960 5.061824 4.699733 5.108169 5.407657 44 H 2.768552 1.091145 2.192462 2.839404 4.258542 45 H 3.325882 1.090261 2.185413 2.751189 4.192139 46 H 5.995451 4.216461 2.774477 2.168027 1.091658 47 H 6.827336 4.737390 3.521955 2.180141 1.093272 48 H 5.831709 4.258746 2.827016 2.177506 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446573 0.000000 18 C 2.239203 1.373331 0.000000 19 C 7.758198 6.634181 5.716122 0.000000 20 C 3.605349 2.543169 1.472358 4.243880 0.000000 21 C 4.739112 3.042205 2.509600 3.727720 1.405678 22 C 5.995339 4.422696 3.783459 2.459104 2.430262 23 C 6.342775 5.226674 4.283784 1.432359 2.811527 24 C 5.549738 4.956810 3.771688 2.460517 2.429722 25 C 4.163347 3.773174 2.491562 3.730073 1.405310 26 C 3.876567 6.263739 5.776416 10.311777 6.780283 27 C 4.904142 7.279525 6.601147 10.574761 7.416041 28 C 6.161335 8.573396 7.957671 11.920015 8.801877 29 C 6.602238 9.016337 8.588962 12.955119 9.583752 30 C 5.882168 8.223971 7.978827 12.750891 9.108209 31 C 4.530454 6.853721 6.614547 11.495542 7.766592 32 H 6.744733 7.906915 6.989678 8.710065 7.038041 33 H 5.728254 7.641986 7.202175 11.199259 8.034699 34 H 2.514628 4.260874 3.236336 7.105636 3.818140 35 H 2.123141 4.278587 4.344240 9.820678 5.712601 36 H 3.506092 1.079799 2.212311 6.626785 2.942203 37 H 4.848872 2.754582 2.734700 4.593003 2.163825 38 H 6.886036 5.087931 4.658330 2.677338 3.413829 39 H 6.188506 5.895432 4.640973 2.680334 3.412900 40 H 3.777364 4.039952 2.689106 4.604203 2.152878 41 H 4.935721 7.197482 6.343563 9.830418 6.972798 42 H 7.668810 10.085234 9.668069 13.976374 10.657132 43 H 6.515904 8.767154 8.665053 13.630410 9.869383 44 H 3.389736 5.129800 4.987355 9.836337 6.092173 45 H 2.559259 3.909777 3.504325 8.074499 4.431186 46 H 2.772206 4.832736 4.217468 8.601328 5.110746 47 H 2.707111 4.530434 4.431954 9.472829 5.616271 48 H 3.444954 5.740385 5.429792 10.266842 6.549645 21 22 23 24 25 21 C 0.000000 22 C 1.387770 0.000000 23 C 2.418456 1.405623 0.000000 24 C 2.792195 2.428833 1.404595 0.000000 25 C 2.418296 2.793859 2.419432 1.388828 0.000000 26 C 8.053529 9.093568 9.050436 7.938039 6.728608 27 C 8.746555 9.653772 9.412296 8.188546 7.105237 28 C 10.133075 11.042219 10.780546 9.538411 8.478026 29 C 10.876713 11.885779 11.752847 10.567247 9.425409 30 C 10.335967 11.444495 11.474123 10.382600 9.152317 31 C 8.972220 10.103597 10.190891 9.148078 7.886344 32 H 7.819624 8.238201 7.931477 7.149861 6.672660 33 H 9.067439 10.011442 10.040668 9.114853 8.073445 34 H 5.147406 6.026427 5.858920 4.729553 3.551949 35 H 6.821716 8.091075 8.418597 7.551382 6.174678 36 H 2.940590 4.265231 5.291156 5.296792 4.296486 37 H 1.084985 2.136041 3.396247 3.876880 3.406112 38 H 2.150595 1.084543 2.158915 3.410407 3.878361 39 H 3.876741 3.410723 2.158181 1.084559 2.150588 40 H 3.399148 3.877375 3.402247 2.146315 1.083534 41 H 8.321480 9.113766 8.739383 7.462933 6.481735 42 H 11.955720 12.954048 12.793735 11.589094 10.468869 43 H 11.048774 12.209891 12.324867 11.281273 10.018248 44 H 7.058254 8.209532 8.519123 7.736766 6.506348 45 H 5.379042 6.473119 6.765668 6.036780 4.849581 46 H 6.473511 7.458697 7.334577 6.167639 4.937341 47 H 6.824117 7.978510 8.128263 7.150200 5.836897 48 H 7.862454 8.963158 8.959646 7.836527 6.554334 26 27 28 29 30 26 C 0.000000 27 C 1.398021 0.000000 28 C 2.413117 1.389579 0.000000 29 C 2.832465 2.435906 1.389671 0.000000 30 C 2.450513 2.795517 2.389629 1.394591 0.000000 31 C 1.398306 2.385196 2.727767 2.398806 1.387532 32 H 5.620549 5.567720 6.388718 7.178969 7.221238 33 H 3.040407 3.465863 3.847537 3.886077 3.500639 34 H 3.210654 3.628420 5.017595 5.901201 5.656749 35 H 2.762598 4.047783 5.005403 5.058232 4.099264 36 H 7.316914 8.354221 9.642670 10.054337 9.217045 37 H 8.355877 9.187884 10.558210 11.186663 10.522238 38 H 10.071272 10.675765 12.064631 12.877603 12.390545 39 H 8.159513 8.226015 9.525575 10.648891 10.605687 40 H 5.909896 6.172449 7.526063 8.524302 8.342717 41 H 2.150323 1.081444 2.149114 3.409525 3.876801 42 H 3.915785 3.409296 2.147545 1.083643 2.170099 43 H 3.415374 3.878800 3.389055 2.171019 1.083978 44 H 2.732254 3.971309 4.899525 4.951031 4.021687 45 H 3.465607 4.491138 5.709895 6.127251 5.422346 46 H 3.343114 3.696689 4.802827 5.515025 5.284672 47 H 4.029872 4.762010 5.694142 6.025509 5.464579 48 H 2.683862 3.215051 3.978446 4.307749 3.921119 31 32 33 34 35 31 C 0.000000 32 H 6.492838 0.000000 33 H 3.049254 4.167607 0.000000 34 H 4.450515 4.850295 4.836589 0.000000 35 H 2.823439 7.142535 4.808576 3.540571 0.000000 36 H 7.850166 8.709743 8.575560 5.297555 5.225725 37 H 9.138667 8.305771 9.271173 5.685245 6.838949 38 H 11.035907 9.001681 10.862606 7.051261 8.963044 39 H 9.445560 7.172649 9.363853 5.001592 8.085601 40 H 7.132529 6.300709 7.467509 2.758756 5.626777 41 H 3.373353 5.192445 4.009753 3.191084 4.535932 42 H 3.394520 7.952031 4.647559 6.954008 6.067312 43 H 2.135751 8.022642 4.054350 6.574119 4.564850 44 H 2.790472 5.176684 2.742801 3.623341 2.607573 45 H 4.100452 4.598906 3.821668 2.525523 3.059994 46 H 4.281859 7.319285 6.159644 2.702561 3.063190 47 H 4.464774 8.552832 6.811628 3.962605 2.527387 48 H 3.113737 7.836138 5.677287 3.794214 2.481050 36 37 38 39 40 36 H 0.000000 37 H 2.321964 0.000000 38 H 4.728399 2.462430 0.000000 39 H 6.310727 4.961373 4.304833 0.000000 40 H 4.765216 4.301614 4.961886 2.477408 0.000000 41 H 8.273193 8.874024 10.157833 7.396550 5.503240 42 H 11.119225 12.270258 13.950209 11.630748 9.548876 43 H 9.710120 11.150131 13.123445 11.558486 9.252280 44 H 6.021284 7.076301 9.018503 8.247358 6.063542 45 H 4.815880 5.492095 7.296401 6.603358 4.534056 46 H 5.845942 6.912875 8.486287 6.388804 4.052117 47 H 5.425946 7.016633 8.912275 7.562012 5.170400 48 H 6.740627 8.146987 9.955522 8.096269 5.710488 41 42 43 44 45 41 H 0.000000 42 H 4.290895 0.000000 43 H 4.960175 2.536000 0.000000 44 H 4.460440 5.947283 4.495979 0.000000 45 H 4.572764 7.182417 6.065334 1.774677 0.000000 46 H 3.534532 6.478631 6.118507 4.773176 4.394928 47 H 4.929078 6.948550 6.045316 4.953993 4.847818 48 H 3.565207 5.212167 4.622686 4.450340 4.751616 46 47 48 46 H 0.000000 47 H 1.778763 0.000000 48 H 1.773390 1.774369 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320530 0.0727616 0.0651040 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8088432289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7502057275 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000459 0.000222 -0.000338 Rot= 1.000000 -0.000000 0.000015 0.000013 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48119920 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000037513 -0.000051532 -0.000046118 2 9 0.000024731 0.000049161 0.000016881 3 9 0.000000953 -0.000003049 -0.000006178 4 8 0.000027257 0.000093482 0.000062096 5 7 -0.000026498 0.000088730 0.000052617 6 7 0.000004131 -0.000031195 -0.000048904 7 7 0.000012985 -0.000004942 -0.000026590 8 7 0.000020103 0.000060291 0.000013136 9 7 0.027140772 -0.015877478 0.024731564 10 6 -0.000003358 -0.000002826 0.000031166 11 6 -0.000048396 -0.000031065 0.000028187 12 6 -0.000050152 -0.000029887 0.000056397 13 6 0.000014862 -0.000028631 -0.000078406 14 6 -0.000041052 -0.000087387 0.000017566 15 6 -0.000030406 0.000061436 0.000052437 16 6 -0.000066887 0.000019475 0.000032837 17 6 0.000001299 0.000001300 -0.000041296 18 6 -0.000067196 -0.000062705 0.000016031 19 6 -0.026563866 0.015556651 -0.024172773 20 6 0.000118918 -0.000028433 0.000047694 21 6 -0.000089507 0.000053031 -0.000166071 22 6 0.000392965 -0.000149370 -0.000152052 23 6 -0.000733081 0.000395368 -0.000722155 24 6 -0.000110932 -0.000053886 0.000425515 25 6 -0.000103366 0.000147280 -0.000016956 26 6 -0.000024281 -0.000007591 0.000006935 27 6 -0.000022128 0.000013653 0.000044263 28 6 0.000008323 -0.000023935 -0.000016965 29 6 -0.000006418 0.000050139 0.000016182 30 6 -0.000032102 0.000003319 0.000043477 31 6 0.000006012 -0.000039800 -0.000023356 32 1 0.000008318 0.000000505 -0.000018715 33 1 0.000031437 0.000029815 -0.000008079 34 1 -0.000050887 -0.000104583 -0.000037476 35 1 0.000054388 0.000056594 -0.000046746 36 1 0.000019154 0.000052688 0.000020441 37 1 -0.000008642 -0.000021955 0.000018116 38 1 -0.000001389 0.000002268 0.000020192 39 1 0.000023691 -0.000003474 0.000007422 40 1 -0.000014074 -0.000025382 -0.000006636 41 1 0.000031145 0.000029238 -0.000012914 42 1 0.000002010 -0.000039470 -0.000015425 43 1 0.000017224 0.000001779 -0.000027119 44 1 -0.000011893 -0.000040080 -0.000049202 45 1 0.000075525 0.000034999 0.000018650 46 1 0.000003575 -0.000008615 -0.000031621 47 1 0.000016137 -0.000023612 0.000002512 48 1 0.000013083 -0.000020319 -0.000010564 ------------------------------------------------------------------- Cartesian Forces: Max 0.027140772 RMS 0.004665324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004656 RMS 0.002481884 Search for a local minimum. Step number 102 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311982 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31691 -0.00006 0.00000 -0.00008 -0.00008 3.31683 R2 3.26926 -0.00000 0.00000 -0.00000 -0.00000 3.26926 R3 2.58087 0.00000 0.00000 0.00000 0.00000 2.58087 R4 2.54678 0.00000 0.00000 0.00001 0.00001 2.54679 R5 2.66335 -0.00001 0.00000 -0.00001 -0.00001 2.66334 R6 1.84275 0.00001 0.00000 0.00002 0.00002 1.84277 R7 2.57168 -0.00001 0.00000 -0.00001 -0.00001 2.57167 R8 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R9 2.73515 0.00001 0.00000 0.00001 0.00001 2.73516 R10 2.50383 -0.00000 0.00000 -0.00000 -0.00000 2.50383 R11 2.57873 -0.00000 0.00000 -0.00000 -0.00000 2.57873 R12 2.49804 0.00000 0.00000 0.00001 0.00001 2.49804 R13 2.46451 0.00001 0.00000 0.00002 0.00002 2.46453 R14 2.61731 0.00001 0.00000 0.00002 0.00002 2.61733 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94961 0.00003 0.00000 0.00004 0.00004 2.94965 R19 2.06197 -0.00000 0.00000 -0.00000 -0.00000 2.06196 R20 2.06030 -0.00000 0.00000 -0.00000 -0.00000 2.06029 R21 2.97270 -0.00001 0.00000 -0.00001 -0.00001 2.97269 R22 2.88798 -0.00001 0.00000 -0.00002 -0.00002 2.88796 R23 2.91143 -0.00002 0.00000 -0.00002 -0.00002 2.91141 R24 2.84917 0.00000 0.00000 0.00001 0.00001 2.84918 R25 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R26 2.06293 0.00000 0.00000 0.00000 0.00000 2.06294 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00001 0.00001 2.06481 R29 2.59522 -0.00001 0.00000 -0.00001 -0.00001 2.59521 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78235 0.00005 0.00000 0.00006 0.00006 2.78241 R32 2.70677 0.00086 0.00000 0.00108 0.00108 2.70785 R33 2.65635 -0.00011 0.00000 -0.00014 -0.00014 2.65620 R34 2.65565 -0.00012 0.00000 -0.00015 -0.00015 2.65551 R35 2.62250 0.00012 0.00000 0.00015 0.00015 2.62266 R36 2.05032 0.00001 0.00000 0.00001 0.00001 2.05033 R37 2.65624 -0.00033 0.00000 -0.00041 -0.00041 2.65583 R38 2.04949 0.00002 0.00000 0.00002 0.00002 2.04951 R39 2.65430 -0.00034 0.00000 -0.00043 -0.00043 2.65387 R40 2.62451 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04758 0.00000 0.00000 0.00000 0.00000 2.04759 R43 2.64188 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R44 2.64242 0.00000 0.00000 0.00001 0.00001 2.64242 R45 2.62592 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62206 -0.00000 0.00000 -0.00000 -0.00000 2.62205 R51 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 A1 1.55629 0.00000 0.00000 0.00000 0.00000 1.55630 A2 1.86844 0.00001 0.00000 0.00001 0.00001 1.86845 A3 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A4 2.10192 -0.00002 0.00000 -0.00003 -0.00003 2.10189 A5 2.26497 0.00002 0.00000 0.00003 0.00003 2.26500 A6 1.78295 0.00001 0.00000 0.00001 0.00001 1.78296 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.96722 0.00001 0.00000 0.00001 0.00001 1.96723 A9 2.01421 -0.00001 0.00000 -0.00001 -0.00001 2.01420 A10 2.12092 0.00002 0.00000 0.00002 0.00002 2.12094 A11 2.14803 -0.00001 0.00000 -0.00001 -0.00001 2.14802 A12 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A13 2.14195 0.00005 0.00000 0.00006 0.00006 2.14201 A14 2.21235 -0.00004 0.00000 -0.00006 -0.00006 2.21229 A15 1.95476 -0.00003 0.00000 -0.00003 -0.00003 1.95473 A16 1.90952 0.00003 0.00000 0.00003 0.00003 1.90955 A17 1.85698 -0.00003 0.00000 -0.00004 -0.00004 1.85695 A18 1.92454 -0.00003 0.00000 -0.00004 -0.00004 1.92451 A19 1.91580 0.00004 0.00000 0.00005 0.00005 1.91584 A20 1.90045 0.00002 0.00000 0.00003 0.00003 1.90048 A21 1.91849 0.00000 0.00000 0.00000 0.00000 1.91850 A22 1.92487 -0.00002 0.00000 -0.00003 -0.00003 1.92484 A23 1.86742 0.00002 0.00000 0.00002 0.00002 1.86743 A24 1.91647 0.00001 0.00000 0.00002 0.00002 1.91649 A25 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A26 1.92937 -0.00001 0.00000 -0.00001 -0.00001 1.92935 A27 1.93794 0.00001 0.00000 0.00001 0.00001 1.93795 A28 1.92615 -0.00002 0.00000 -0.00002 -0.00002 1.92613 A29 1.88558 -0.00003 0.00000 -0.00003 -0.00003 1.88555 A30 1.91506 0.00001 0.00000 0.00002 0.00002 1.91507 A31 1.90608 0.00001 0.00000 0.00001 0.00001 1.90609 A32 1.89212 0.00002 0.00000 0.00002 0.00002 1.89214 A33 1.91497 0.00003 0.00000 0.00003 0.00003 1.91500 A34 1.92997 0.00002 0.00000 0.00002 0.00002 1.93000 A35 1.92698 0.00002 0.00000 0.00003 0.00003 1.92701 A36 1.90237 -0.00002 0.00000 -0.00003 -0.00003 1.90234 A37 1.89473 -0.00003 0.00000 -0.00004 -0.00004 1.89468 A38 1.89421 -0.00001 0.00000 -0.00001 -0.00001 1.89419 A39 1.98095 0.00000 0.00000 0.00001 0.00001 1.98095 A40 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A41 2.16338 -0.00000 0.00000 -0.00000 -0.00000 2.16338 A42 1.93151 0.00001 0.00000 0.00002 0.00002 1.93153 A43 2.11029 -0.00000 0.00000 -0.00000 -0.00000 2.11029 A44 2.24104 -0.00001 0.00000 -0.00002 -0.00002 2.24102 A45 1.98871 -0.00003 0.00000 -0.00003 -0.00003 1.98868 A46 2.08401 -0.00001 0.00000 -0.00001 -0.00001 2.08400 A47 2.21041 0.00003 0.00000 0.00004 0.00004 2.21045 A48 2.11818 0.00002 0.00000 0.00003 0.00003 2.11821 A49 2.09329 0.00005 0.00000 0.00007 0.00007 2.09335 A50 2.07172 -0.00007 0.00000 -0.00009 -0.00009 2.07163 A51 2.11033 -0.00003 0.00000 -0.00004 -0.00004 2.11029 A52 2.09586 0.00004 0.00000 0.00004 0.00004 2.09591 A53 2.07679 -0.00001 0.00000 -0.00001 -0.00001 2.07679 A54 2.09338 0.00008 0.00000 0.00010 0.00010 2.09348 A55 2.10125 -0.00004 0.00000 -0.00005 -0.00005 2.10120 A56 2.08852 -0.00004 0.00000 -0.00005 -0.00005 2.08847 A57 2.09623 -0.00001 0.00000 -0.00001 -0.00001 2.09622 A58 2.09949 0.00004 0.00000 0.00005 0.00005 2.09953 A59 2.08746 -0.00003 0.00000 -0.00003 -0.00003 2.08743 A60 2.09474 0.00007 0.00000 0.00009 0.00009 2.09483 A61 2.08880 -0.00005 0.00000 -0.00006 -0.00006 2.08874 A62 2.09964 -0.00002 0.00000 -0.00003 -0.00003 2.09961 A63 2.10867 -0.00002 0.00000 -0.00002 -0.00002 2.10865 A64 2.08051 0.00001 0.00000 0.00001 0.00001 2.08052 A65 2.09399 0.00001 0.00000 0.00001 0.00001 2.09400 A66 2.10459 -0.00001 0.00000 -0.00001 -0.00001 2.10458 A67 2.13471 0.00001 0.00000 0.00002 0.00002 2.13473 A68 2.04332 -0.00001 0.00000 -0.00001 -0.00001 2.04331 A69 2.09293 0.00000 0.00000 0.00001 0.00001 2.09294 A70 2.08983 0.00003 0.00000 0.00003 0.00003 2.08986 A71 2.10036 -0.00003 0.00000 -0.00004 -0.00004 2.10032 A72 2.07175 0.00001 0.00000 0.00001 0.00001 2.07175 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13692 A75 2.06375 0.00000 0.00000 0.00001 0.00001 2.06376 A76 2.09462 -0.00002 0.00000 -0.00003 -0.00003 2.09459 A77 2.12482 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3.13400 D122 0.00176 0.00000 0.00000 0.00000 0.00000 0.00177 D123 -0.00748 -0.00002 0.00000 -0.00003 -0.00003 -0.00751 D124 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032595 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.412536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.011998 7.925522 6.660236 2 9 0 -2.053515 10.788433 2.831060 3 9 0 2.378534 9.531569 -0.063904 4 8 0 1.079316 8.397555 4.426942 5 7 0 1.115956 11.146132 5.106332 6 7 0 2.107307 10.853980 5.991675 7 7 0 2.786341 12.453181 4.525207 8 7 0 -0.512139 7.354715 6.481330 9 7 0 3.798260 4.316656 12.035943 10 6 0 3.078730 11.665774 5.600679 11 6 0 1.547232 12.092493 4.238940 12 6 0 -0.122506 10.397150 5.119129 13 6 0 -0.071403 9.166430 4.160436 14 6 0 -1.366198 8.292459 4.345516 15 6 0 -1.341256 7.063417 3.416837 16 6 0 -1.496094 7.844381 5.779242 17 6 0 -2.217137 7.249625 8.040207 18 6 0 -0.890741 7.017631 7.770260 19 6 0 3.002322 4.782537 11.309948 20 6 0 0.108246 6.452992 8.692830 21 6 0 -0.126956 6.391130 10.077233 22 6 0 0.815073 5.843316 10.936656 23 6 0 2.027259 5.348711 10.425647 24 6 0 2.277031 5.415881 9.045304 25 6 0 1.326248 5.961992 8.192760 26 6 0 0.043108 9.656489 2.717433 27 6 0 1.171501 9.352095 1.950275 28 6 0 1.280251 9.839967 0.653707 29 6 0 0.300226 10.635053 0.071839 30 6 0 -0.830783 10.946401 0.826007 31 6 0 -0.936355 10.455476 2.119486 32 1 0 4.030190 11.696586 6.113144 33 1 0 0.931622 12.473877 3.436675 34 1 0 0.969786 8.018499 5.318704 35 1 0 -2.231127 8.912599 4.098042 36 1 0 -2.763219 7.041454 8.948184 37 1 0 -1.045965 6.792610 10.491283 38 1 0 0.626125 5.802663 12.003853 39 1 0 3.213518 5.037652 8.650044 40 1 0 1.517514 6.008528 7.127255 41 1 0 1.961190 8.746997 2.374270 42 1 0 0.427456 10.997706 -0.941364 43 1 0 -1.630195 11.561780 0.429451 44 1 0 -0.947661 11.056158 4.844501 45 1 0 -0.267222 10.059282 6.145563 46 1 0 -0.444430 6.472375 3.612004 47 1 0 -2.222611 6.438234 3.582985 48 1 0 -1.330191 7.376867 2.370172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876222 0.000000 3 F 8.766486 5.440917 0.000000 4 O 4.685005 4.251796 4.810577 0.000000 5 N 5.461406 3.917953 5.561678 2.831535 0.000000 6 N 5.935498 5.225536 6.204222 3.088556 1.360868 7 N 7.660208 5.391264 5.455462 4.401329 2.199152 8 N 2.570433 5.243161 7.478955 2.800135 4.349271 9 N 9.396901 12.682943 13.252065 9.052253 10.092374 10 C 7.225588 5.897496 6.093654 4.007066 2.089711 11 C 6.634222 4.080205 5.075811 3.729190 1.354240 12 C 4.102819 3.019463 5.819644 2.433491 1.447386 13 C 4.054128 2.885638 4.896996 1.409379 2.494746 14 C 2.863779 2.999311 5.916198 2.449126 3.857899 15 C 3.748899 3.837472 5.660757 2.942687 5.055774 16 C 1.755192 4.203563 7.211221 2.960989 4.263470 17 C 1.730017 6.299615 9.591875 5.023946 5.907614 18 C 2.560498 6.321921 8.853371 4.118628 5.307341 19 C 8.226191 11.555251 12.341269 8.008875 9.085074 20 C 4.004461 7.604578 9.555744 4.787704 5.991996 21 C 4.727969 8.692234 10.907909 6.116095 6.990331 22 C 6.104902 9.918854 11.707260 6.997881 7.886893 23 C 6.797969 10.194168 11.298247 6.795477 7.920586 24 C 6.321446 9.286268 9.996342 5.626204 7.049779 25 C 5.002445 7.966502 9.056582 4.491584 6.037017 26 C 5.279737 2.385380 3.633958 2.362428 3.012785 27 C 6.459142 3.638623 2.355007 2.655847 3.630751 28 C 7.626723 4.093220 1.347702 4.044531 4.643159 29 C 7.856168 3.630003 2.357004 4.957853 5.125694 30 C 6.922546 2.353776 3.618482 4.807477 4.706471 31 C 5.597086 1.365739 4.075449 3.690843 3.689205 32 H 8.007038 6.971964 6.750643 4.736511 3.132001 33 H 6.828691 3.481169 4.796330 4.197480 2.141176 34 H 4.202733 4.795963 5.765971 0.975151 3.138241 35 H 2.854631 2.270582 6.241306 3.366375 4.148287 36 H 2.465395 7.208518 10.670334 6.086519 6.830535 37 H 4.452606 8.698321 11.429832 6.623361 7.254293 38 H 6.804169 10.778614 12.751723 8.021747 8.738902 39 H 7.145361 9.730041 9.839989 5.803305 7.366899 40 H 4.940593 7.352349 8.053939 3.631963 5.535374 41 H 6.616413 4.527027 2.595077 2.261255 3.732885 42 H 8.891147 4.519977 2.593492 6.000368 6.088570 43 H 7.345368 2.558318 4.520516 5.773535 5.439423 44 H 4.166445 2.312690 6.122122 3.369149 2.082106 45 H 3.514487 3.835158 6.770228 2.743749 2.043141 46 H 4.242141 4.671979 5.553385 2.586937 5.148964 47 H 3.507796 4.417943 6.636193 3.931148 5.969164 48 H 4.640490 3.517726 4.931744 3.328338 5.260947 6 7 8 9 10 6 N 0.000000 7 N 2.273556 0.000000 8 N 4.398422 6.379714 0.000000 9 N 9.062511 11.119270 7.659182 0.000000 10 C 1.324972 1.364603 5.679359 9.794890 0.000000 11 C 2.218035 1.321907 5.631684 11.239396 2.093302 12 C 2.437642 3.611288 3.356161 10.009352 3.476954 13 C 3.308782 4.370639 2.977097 10.025876 4.271341 14 C 4.619142 5.881112 2.484045 10.080739 5.719447 15 C 5.735045 6.878597 3.188010 10.404245 6.744415 16 C 4.699715 6.415053 1.304173 8.923079 5.963552 17 C 5.990716 8.029136 2.312609 7.794435 7.314361 18 C 5.183554 7.320963 1.385029 6.890432 6.486063 19 C 8.120807 10.242955 6.502545 1.173725 8.943184 20 C 5.537254 7.780973 2.467532 5.418167 6.749687 21 C 6.449864 8.721281 3.742643 4.852557 7.624816 22 C 7.157476 9.417160 4.888328 3.526830 8.215705 23 C 7.069265 9.266331 5.101983 2.606652 8.018179 24 C 6.239101 8.379395 4.255880 3.530772 7.181179 25 C 5.420921 7.597259 2.871992 4.856751 6.505629 26 C 4.051612 4.314494 4.446728 11.377592 4.643849 27 C 4.411837 4.342202 5.230165 11.574809 4.723991 28 C 5.496011 4.907719 6.584097 12.899714 5.571412 29 C 6.193378 5.414688 7.245836 13.974912 6.273001 30 C 5.943487 5.388697 6.707043 13.821875 6.212833 31 C 4.941308 4.861768 5.368459 12.587207 5.450178 32 H 2.102907 2.154330 6.294455 9.465554 1.081132 33 H 3.245662 2.150654 6.128637 12.194477 3.153730 34 H 3.128386 4.857562 1.997101 8.174668 4.222531 35 H 5.116329 6.155744 3.325956 10.976633 6.167048 36 H 6.855533 8.924525 3.354231 7.746728 8.168139 37 H 6.832593 9.073186 4.084196 5.655336 8.042316 38 H 7.990995 10.238460 5.848314 3.503096 9.021750 39 H 6.490016 8.496283 4.894142 3.510850 7.297177 40 H 5.011568 7.064993 2.519709 5.670930 6.064014 41 H 4.188835 4.363852 4.992369 10.786597 4.491978 42 H 7.135095 6.129123 8.321695 14.980295 7.090409 43 H 6.738563 6.088974 7.454843 14.719735 6.994741 44 H 3.269513 3.999550 4.070574 10.938989 4.141891 45 H 2.508707 4.204825 2.736313 9.176190 3.751414 46 H 5.601130 6.858707 3.002689 9.675241 6.583228 47 H 6.636927 7.883970 3.487987 10.592661 7.713786 48 H 6.084570 6.881786 4.191816 11.361912 6.947625 11 12 13 14 15 11 C 0.000000 12 C 2.537114 0.000000 13 C 3.344845 1.560889 0.000000 14 C 4.789540 2.564170 1.573079 0.000000 15 C 5.857544 3.936613 2.566736 1.540653 0.000000 16 C 5.448011 2.973067 2.529445 1.507719 2.492957 17 C 7.216196 4.777770 4.830211 3.932218 4.709288 18 C 6.645913 4.363465 4.280126 3.685121 4.376912 19 C 10.273846 8.922705 8.932067 8.939062 9.293562 20 C 7.328833 5.327379 5.285605 4.945378 5.505432 21 C 8.330313 6.374245 6.535584 6.164685 6.803482 22 C 9.189542 7.447153 7.599084 7.362022 7.917455 23 C 9.164299 7.633306 7.631004 7.559709 7.963073 24 C 8.258989 6.781273 6.591183 6.605742 6.891010 25 C 7.298258 5.587192 5.336805 5.242292 5.580157 26 C 3.242142 2.518759 1.528244 2.548996 3.021532 27 C 3.590117 3.578858 2.542458 3.646906 3.701729 28 C 4.242528 4.713615 3.818085 4.798743 4.713429 29 C 4.587361 5.070546 4.360228 5.150635 5.161401 30 C 4.314695 4.385684 3.855305 4.440386 4.695801 31 C 3.652412 3.108634 2.564226 3.133467 3.654192 32 H 3.135995 4.463349 5.199790 6.620695 7.588726 33 H 1.080766 2.873087 3.531160 4.856977 5.868513 34 H 4.254029 2.625055 1.934788 2.545383 3.141687 35 H 4.940403 2.773588 2.175485 1.092666 2.162264 36 H 8.140637 5.735479 5.889306 4.970033 5.711240 37 H 8.596816 6.534947 6.831136 6.334236 7.085784 38 H 10.035153 8.310787 8.562749 8.295695 8.899266 39 H 8.485584 7.233300 6.927777 7.077890 7.227458 40 H 6.734826 5.097278 4.615086 4.611964 4.801308 41 H 3.852362 3.820869 2.738201 3.894089 3.850654 42 H 5.411839 6.114957 5.443418 6.203762 6.131956 43 H 4.988978 5.061874 4.699765 5.108201 5.407701 44 H 2.768607 1.091143 2.192451 2.839399 4.258535 45 H 3.325869 1.090259 2.185465 2.751287 4.192219 46 H 5.995456 4.216505 2.774502 2.168042 1.091659 47 H 6.827345 4.737425 3.521960 2.180149 1.093273 48 H 5.831722 4.258799 2.827036 2.177520 1.092649 16 17 18 19 20 16 C 0.000000 17 C 2.446548 0.000000 18 C 2.239223 1.373324 0.000000 19 C 7.758824 6.634794 5.716728 0.000000 20 C 3.605394 2.543216 1.472389 4.244456 0.000000 21 C 4.739114 3.042260 2.509580 3.728209 1.405602 22 C 5.995388 4.422829 3.783501 2.459402 2.430240 23 C 6.342828 5.226729 4.283818 1.432930 2.811530 24 C 5.549887 4.956853 3.771754 2.460850 2.429705 25 C 4.163421 3.773175 2.491570 3.730576 1.405233 26 C 3.876539 6.263675 5.776392 10.312307 6.780266 27 C 4.904106 7.279459 6.601120 10.575266 7.416020 28 C 6.161296 8.573329 7.957645 11.920512 8.801858 29 C 6.602202 9.016270 8.588937 12.955631 9.583736 30 C 5.882152 8.223917 7.978814 12.751429 9.108206 31 C 4.530445 6.853671 6.614537 11.496086 7.766590 32 H 6.744687 7.906841 6.989579 8.710187 7.037877 33 H 5.728321 7.641989 7.202193 11.199684 8.034685 34 H 2.514554 4.260778 3.236267 7.106170 3.818087 35 H 2.123157 4.278591 4.344275 9.821303 5.712654 36 H 3.506064 1.079798 2.212294 6.627375 2.942245 37 H 4.848935 2.754684 2.734721 4.593390 2.163787 38 H 6.886088 5.088058 4.658363 2.677400 3.413796 39 H 6.188674 5.895485 4.641044 2.680443 3.412878 40 H 3.777477 4.039978 2.689134 4.604632 2.152815 41 H 4.935723 7.197456 6.343574 9.830933 6.972809 42 H 7.668771 10.085167 9.668042 13.976871 10.657111 43 H 6.515927 8.767142 8.665077 13.630978 9.869414 44 H 3.389695 5.129698 4.987284 9.836803 6.092103 45 H 2.559318 3.909734 3.504291 8.074950 4.431126 46 H 2.772241 4.832762 4.217534 8.601977 5.110834 47 H 2.707142 4.530476 4.432026 9.473501 5.616371 48 H 3.444975 5.740397 5.429836 10.267464 6.549707 21 22 23 24 25 21 C 0.000000 22 C 1.387850 0.000000 23 C 2.418403 1.405403 0.000000 24 C 2.791978 2.428423 1.404367 0.000000 25 C 2.418098 2.793627 2.419363 1.388905 0.000000 26 C 8.053455 9.093506 9.050435 7.938206 6.728667 27 C 8.746470 9.653684 9.412297 8.188737 7.105305 28 C 10.132993 11.042131 10.780548 9.538606 8.478097 29 C 10.876639 11.885709 11.752847 10.567431 9.425475 30 C 10.335910 11.444455 11.474129 10.382775 9.152386 31 C 8.972166 10.103564 10.190896 9.148241 7.886407 32 H 7.819445 8.237962 7.931263 7.149712 6.672457 33 H 9.067381 10.011375 10.040624 9.114941 8.073457 34 H 5.147307 6.026337 5.858915 4.729699 3.551969 35 H 6.821734 8.091136 8.418654 7.551552 6.174764 36 H 2.940673 4.265411 5.291215 5.296796 4.296469 37 H 1.084989 2.136112 3.396152 3.876666 3.405955 38 H 2.150649 1.084557 2.158699 3.410001 3.878143 39 H 3.876537 3.410313 2.157948 1.084571 2.150652 40 H 3.398976 3.877146 3.402145 2.146394 1.083536 41 H 8.321424 9.113693 8.739416 7.463162 6.481838 42 H 11.955643 12.953971 12.793728 11.589273 10.468929 43 H 11.048757 12.209895 12.324899 11.281463 10.018340 44 H 7.058153 8.209465 8.519055 7.736803 6.506307 45 H 5.378944 6.473044 6.765592 6.036795 4.849530 46 H 6.473529 7.458726 7.334685 6.167924 4.937522 47 H 6.824166 7.978592 8.128375 7.150448 5.837056 48 H 7.862458 8.963180 8.959720 7.836767 6.554470 26 27 28 29 30 26 C 0.000000 27 C 1.398019 0.000000 28 C 2.413121 1.389581 0.000000 29 C 2.832466 2.435903 1.389670 0.000000 30 C 2.450521 2.795520 2.389634 1.394593 0.000000 31 C 1.398309 2.385192 2.727765 2.398800 1.387531 32 H 5.620468 5.567604 6.388634 7.178917 7.221195 33 H 3.040467 3.465898 3.847588 3.886136 3.500692 34 H 3.210663 3.628427 5.017602 5.901209 5.656765 35 H 2.762536 4.047708 5.005321 5.058153 4.099211 36 H 7.316839 8.354149 9.642597 10.054260 9.216978 37 H 8.355874 9.187869 10.558200 11.186663 10.522255 38 H 10.071221 10.675689 12.064557 12.877545 12.390515 39 H 8.159720 8.226248 9.525815 10.649121 10.605906 40 H 5.909994 6.172543 7.526157 8.524402 8.342830 41 H 2.150342 1.081445 2.149093 3.409508 3.876804 42 H 3.915786 3.409284 2.147527 1.083644 2.170115 43 H 3.415397 3.878803 3.389045 2.170998 1.083977 44 H 2.732236 3.971300 4.899537 4.951045 4.021691 45 H 3.465635 4.491156 5.709926 6.127286 5.422385 46 H 3.343132 3.696669 4.802783 5.514995 5.284691 47 H 4.029868 4.761966 5.694076 6.025459 5.464585 48 H 2.683881 3.215012 3.978382 4.307710 3.921151 31 32 33 34 35 31 C 0.000000 32 H 6.492782 0.000000 33 H 3.049306 4.167588 0.000000 34 H 4.450531 4.850312 4.836722 0.000000 35 H 2.823400 7.142501 4.808647 3.540520 0.000000 36 H 7.850101 8.709657 8.575535 5.297459 5.225723 37 H 9.138686 8.305687 9.271200 5.685212 6.839042 38 H 11.035883 9.001469 10.862548 7.051188 8.963116 39 H 9.445763 7.172462 9.363957 5.001760 8.085796 40 H 7.132641 6.300474 7.467555 2.758776 5.626906 41 H 3.373363 5.192303 4.009781 3.191126 4.535894 42 H 3.394525 7.951994 4.647633 6.954010 6.067236 43 H 2.135777 8.022624 4.054408 6.574157 4.564848 44 H 2.790457 5.176737 2.742919 3.623375 2.607553 45 H 4.100488 4.598865 3.821723 2.525605 3.060090 46 H 4.281902 7.319174 6.159731 2.702468 3.063203 47 H 4.464809 8.552748 6.811724 3.962494 2.527418 48 H 3.113805 7.836038 5.677388 3.794131 2.481067 36 37 38 39 40 36 H 0.000000 37 H 2.322078 0.000000 38 H 4.728570 2.462468 0.000000 39 H 6.310745 4.961173 4.304402 0.000000 40 H 4.765228 4.301500 4.961670 2.477482 0.000000 41 H 8.273165 8.874036 10.157774 7.396817 5.503356 42 H 11.119150 12.270258 13.950147 11.630971 9.548965 43 H 9.710093 11.150192 13.123460 11.558718 9.252419 44 H 6.021156 7.076275 9.018445 8.247423 6.063549 45 H 4.815805 5.492074 7.296331 6.603389 4.534050 46 H 5.845977 6.912951 8.486327 6.389121 4.052329 47 H 5.426001 7.016742 8.912366 7.562289 5.170593 48 H 6.740646 8.147061 9.955557 8.096544 5.710658 41 42 43 44 45 41 H 0.000000 42 H 4.290858 0.000000 43 H 4.960178 2.535989 0.000000 44 H 4.460457 5.947318 4.496017 0.000000 45 H 4.572806 7.182462 6.065405 1.774689 0.000000 46 H 3.534529 6.478577 6.118556 4.773191 4.395023 47 H 4.929054 6.948480 6.045367 4.954003 4.847922 48 H 3.565173 5.212108 4.622758 4.450372 4.751719 46 47 48 46 H 0.000000 47 H 1.778746 0.000000 48 H 1.773366 1.774363 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319159 0.0727098 0.0650531 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9443451851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.8857217491 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000561 -0.000245 0.000375 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48156929 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000027727 -0.000062358 -0.000011902 2 9 0.000021350 0.000044732 0.000021347 3 9 -0.000005915 -0.000001609 0.000000180 4 8 0.000028751 0.000083844 0.000070416 5 7 -0.000036987 0.000087892 0.000050365 6 7 0.000009531 -0.000035740 -0.000040262 7 7 0.000005692 -0.000008213 -0.000024848 8 7 0.000025614 0.000046961 0.000008124 9 7 -0.015858883 0.009283707 -0.014476070 10 6 -0.000002989 -0.000002507 0.000028310 11 6 -0.000038763 -0.000022846 0.000021430 12 6 -0.000040747 -0.000030005 0.000045233 13 6 0.000017079 -0.000022347 -0.000067621 14 6 -0.000041066 -0.000077543 0.000017378 15 6 -0.000030673 0.000047385 0.000048002 16 6 -0.000029681 0.000010507 0.000027623 17 6 -0.000032932 0.000008235 -0.000026072 18 6 -0.000005516 -0.000071942 0.000016706 19 6 0.015504932 -0.009062318 0.014181039 20 6 -0.000008415 0.000036940 -0.000056465 21 6 0.000008310 -0.000023884 0.000039891 22 6 -0.000242804 0.000114390 0.000095682 23 6 0.000468388 -0.000308076 0.000392336 24 6 0.000010197 -0.000011646 -0.000298262 25 6 0.000091563 0.000052179 0.000045581 26 6 -0.000023448 -0.000005307 0.000001011 27 6 -0.000016194 0.000009623 0.000039405 28 6 0.000012648 -0.000024180 -0.000019766 29 6 -0.000004767 0.000048527 0.000015599 30 6 -0.000025570 0.000001306 0.000037016 31 6 0.000005549 -0.000036470 -0.000022797 32 1 0.000007416 -0.000000614 -0.000016523 33 1 0.000026544 0.000026939 -0.000006568 34 1 -0.000043988 -0.000091744 -0.000051072 35 1 0.000050854 0.000055158 -0.000044695 36 1 0.000014530 0.000052760 0.000023652 37 1 0.000004932 -0.000030364 0.000029981 38 1 0.000010170 0.000001212 -0.000008461 39 1 -0.000001226 0.000004834 0.000021634 40 1 0.000002899 -0.000032129 0.000001805 41 1 0.000029151 0.000028801 -0.000010903 42 1 -0.000000415 -0.000037576 -0.000014333 43 1 0.000014880 0.000001585 -0.000023079 44 1 -0.000010779 -0.000036400 -0.000047002 45 1 0.000072636 0.000032528 0.000019012 46 1 0.000004501 -0.000005971 -0.000029164 47 1 0.000014543 -0.000022454 0.000002225 48 1 0.000011368 -0.000015801 -0.000005119 ------------------------------------------------------------------- Cartesian Forces: Max 0.015858883 RMS 0.002728028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393246 RMS 0.001451391 Search for a local minimum. Step number 103 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312495 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31683 -0.00002 0.00000 -0.00005 -0.00005 3.31678 R2 3.26926 -0.00003 0.00000 -0.00006 -0.00006 3.26920 R3 2.58087 0.00000 0.00000 0.00001 0.00001 2.58088 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66334 -0.00000 0.00000 -0.00001 -0.00001 2.66333 R6 1.84277 -0.00001 0.00000 -0.00001 -0.00001 1.84276 R7 2.57167 -0.00000 0.00000 -0.00000 -0.00000 2.57166 R8 2.55914 0.00000 0.00000 0.00000 0.00000 2.55914 R9 2.73516 -0.00000 0.00000 -0.00000 -0.00000 2.73516 R10 2.50383 -0.00000 0.00000 -0.00000 -0.00000 2.50383 R11 2.57873 0.00000 0.00000 0.00000 0.00000 2.57873 R12 2.49804 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R13 2.46453 -0.00000 0.00000 -0.00001 -0.00001 2.46452 R14 2.61733 0.00000 0.00000 0.00001 0.00001 2.61734 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94965 0.00002 0.00000 0.00005 0.00005 2.94970 R19 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 R20 2.06029 -0.00000 0.00000 -0.00000 -0.00000 2.06029 R21 2.97269 0.00000 0.00000 0.00001 0.00001 2.97270 R22 2.88796 -0.00001 0.00000 -0.00003 -0.00003 2.88794 R23 2.91141 -0.00001 0.00000 -0.00003 -0.00003 2.91138 R24 2.84918 0.00000 0.00000 0.00001 0.00001 2.84919 R25 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R26 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59521 0.00001 0.00000 0.00002 0.00002 2.59523 R30 2.04052 0.00000 0.00000 0.00001 0.00001 2.04053 R31 2.78241 -0.00003 0.00000 -0.00007 -0.00007 2.78234 R32 2.70785 -0.00051 0.00000 -0.00109 -0.00109 2.70676 R33 2.65620 0.00007 0.00000 0.00015 0.00015 2.65635 R34 2.65551 0.00006 0.00000 0.00013 0.00013 2.65564 R35 2.62266 -0.00007 0.00000 -0.00015 -0.00015 2.62251 R36 2.05033 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R37 2.65583 0.00020 0.00000 0.00043 0.00043 2.65626 R38 2.04951 -0.00001 0.00000 -0.00002 -0.00002 2.04949 R39 2.65387 0.00020 0.00000 0.00043 0.00043 2.65430 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04759 -0.00000 0.00000 -0.00001 -0.00001 2.04758 R43 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04363 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62205 -0.00000 0.00000 -0.00001 -0.00001 2.62205 R51 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 A1 1.55630 0.00001 0.00000 0.00002 0.00002 1.55632 A2 1.86845 0.00001 0.00000 0.00003 0.00003 1.86848 A3 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A4 2.10189 -0.00003 0.00000 -0.00005 -0.00005 2.10183 A5 2.26500 0.00002 0.00000 0.00005 0.00005 2.26505 A6 1.78296 0.00000 0.00000 0.00001 0.00001 1.78297 A7 1.78654 0.00001 0.00000 0.00001 0.00001 1.78655 A8 1.96723 -0.00001 0.00000 -0.00003 -0.00003 1.96720 A9 2.01420 -0.00001 0.00000 -0.00001 -0.00001 2.01418 A10 2.12094 0.00002 0.00000 0.00003 0.00003 2.12098 A11 2.14802 -0.00001 0.00000 -0.00002 -0.00002 2.14800 A12 1.92889 -0.00000 0.00000 -0.00001 -0.00001 1.92888 A13 2.14201 0.00004 0.00000 0.00009 0.00009 2.14209 A14 2.21229 -0.00004 0.00000 -0.00008 -0.00008 2.21221 A15 1.95473 -0.00002 0.00000 -0.00005 -0.00005 1.95468 A16 1.90955 0.00002 0.00000 0.00005 0.00005 1.90960 A17 1.85695 -0.00003 0.00000 -0.00006 -0.00006 1.85689 A18 1.92451 -0.00003 0.00000 -0.00006 -0.00006 1.92445 A19 1.91584 0.00003 0.00000 0.00007 0.00007 1.91592 A20 1.90048 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-0.00004 0.00253 D121 3.13400 -0.00002 0.00000 -0.00004 -0.00004 3.13396 D122 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D123 -0.00751 -0.00002 0.00000 -0.00005 -0.00005 -0.00756 D124 -3.13974 -0.00000 0.00000 -0.00001 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032713 0.000006 NO RMS Displacement 0.003125 0.000004 NO Predicted change in Energy=-5.664202D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.011444 7.924928 6.660715 2 9 0 -2.053401 10.788211 2.831819 3 9 0 2.378266 9.531534 -0.063803 4 8 0 1.079686 8.397350 4.427208 5 7 0 1.116218 11.145903 5.106679 6 7 0 2.107695 10.853673 5.991854 7 7 0 2.786539 12.452954 4.525399 8 7 0 -0.511546 7.354391 6.481730 9 7 0 3.780949 4.327532 12.019501 10 6 0 3.079077 11.665476 5.600782 11 6 0 1.547379 12.092318 4.239290 12 6 0 -0.122200 10.396851 5.119621 13 6 0 -0.071095 9.166169 4.160836 14 6 0 -1.365806 8.292072 4.345959 15 6 0 -1.340822 7.063072 3.417250 16 6 0 -1.495583 7.843952 5.779688 17 6 0 -2.216505 7.249176 8.040671 18 6 0 -0.890091 7.017276 7.770674 19 6 0 3.002884 4.782824 11.309893 20 6 0 0.108978 6.452763 8.693170 21 6 0 -0.126262 6.390869 10.077644 22 6 0 0.815739 5.843199 10.937061 23 6 0 2.028160 5.348648 10.425929 24 6 0 2.277937 5.415875 9.045359 25 6 0 1.327070 5.961905 8.192984 26 6 0 0.043222 9.656303 2.717858 27 6 0 1.171539 9.352002 1.950556 28 6 0 1.280079 9.839875 0.653969 29 6 0 0.299924 10.634907 0.072243 30 6 0 -0.830991 10.946215 0.826574 31 6 0 -0.936351 10.455263 2.120058 32 1 0 4.030631 11.696237 6.113074 33 1 0 0.931732 12.473813 3.437109 34 1 0 0.970213 8.018124 5.318897 35 1 0 -2.230765 8.912192 4.098537 36 1 0 -2.762526 7.041029 8.948693 37 1 0 -1.045306 6.792208 10.491741 38 1 0 0.626809 5.802518 12.004249 39 1 0 3.214446 5.037758 8.650078 40 1 0 1.518273 6.008471 7.127471 41 1 0 1.961359 8.746964 2.374393 42 1 0 0.427014 10.997522 -0.940992 43 1 0 -1.630451 11.561570 0.430083 44 1 0 -0.947455 11.055764 4.845076 45 1 0 -0.266707 10.058986 6.146084 46 1 0 -0.443948 6.472063 3.612305 47 1 0 -2.222102 6.437781 3.583405 48 1 0 -1.329825 7.376521 2.370584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876134 0.000000 3 F 8.766373 5.440913 0.000000 4 O 4.684985 4.251790 4.810599 0.000000 5 N 5.461438 3.917834 5.561730 2.831529 0.000000 6 N 5.935529 5.225402 6.204212 3.088437 1.360866 7 N 7.660235 5.391160 5.455470 4.401240 2.199146 8 N 2.570416 5.243118 7.478969 2.800151 4.349246 9 N 9.369869 12.656757 13.230850 9.027909 10.068667 10 C 7.225622 5.897379 6.093633 4.006930 2.089715 11 C 6.634253 4.080109 5.075884 3.729188 1.354241 12 C 4.102817 3.019394 5.819707 2.433510 1.447385 13 C 4.054100 2.885627 4.896982 1.409374 2.494730 14 C 2.863742 2.999353 5.916109 2.449105 3.857912 15 C 3.748845 3.837598 5.660623 2.942647 5.055761 16 C 1.755164 4.203541 7.211174 2.960990 4.263487 17 C 1.729985 6.299485 9.591849 5.023972 5.907608 18 C 2.560466 6.321830 8.853400 4.118664 5.307326 19 C 8.225559 11.554585 12.341043 8.008423 9.084500 20 C 4.004396 7.604435 9.555788 4.787706 5.991912 21 C 4.727898 8.692092 10.908042 6.116184 6.990321 22 C 6.104758 9.918673 11.707447 6.997967 7.886844 23 C 6.797916 10.194042 11.298389 6.795502 7.920493 24 C 6.321347 9.286042 9.996277 5.626040 7.049540 25 C 5.002401 7.966361 9.056588 4.491510 6.036851 26 C 5.279656 2.385379 3.633956 2.362435 3.012756 27 C 6.459062 3.638621 2.355008 2.655862 3.630738 28 C 7.626611 4.093221 1.347696 4.044548 4.643188 29 C 7.856023 3.630000 2.357000 4.957863 5.125720 30 C 6.922410 2.353776 3.618483 4.807490 4.706464 31 C 5.596979 1.365745 4.075440 3.690848 3.689164 32 H 8.007091 6.971842 6.750559 4.736336 3.132012 33 H 6.828809 3.481185 4.796441 4.197587 2.141226 34 H 4.202708 4.795955 5.765977 0.975144 3.138368 35 H 2.854629 2.270568 6.241140 3.366330 4.148266 36 H 2.465377 7.208355 10.670307 6.086545 6.830499 37 H 4.452585 8.698201 11.429972 6.623491 7.254359 38 H 6.804033 10.778410 12.751903 8.021832 8.738864 39 H 7.145280 9.729854 9.839966 5.803162 7.366659 40 H 4.940547 7.352238 8.053942 3.631876 5.535201 41 H 6.616425 4.527055 2.595026 2.261333 3.732902 42 H 8.890994 4.519997 2.593446 6.000370 6.088624 43 H 7.345276 2.558379 4.520484 5.773572 5.439441 44 H 4.166381 2.312554 6.122156 3.369137 2.082141 45 H 3.514631 3.835153 6.770286 2.743783 2.043093 46 H 4.242129 4.672112 5.553289 2.586940 5.148985 47 H 3.507778 4.418097 6.636025 3.931122 5.969184 48 H 4.640455 3.517944 4.931557 3.328293 5.260949 6 7 8 9 10 6 N 0.000000 7 N 2.273548 0.000000 8 N 4.398338 6.379651 0.000000 9 N 9.040067 11.098328 7.632450 0.000000 10 C 1.324970 1.364605 5.679269 9.774354 0.000000 11 C 2.218035 1.321906 5.631667 11.216614 2.093312 12 C 2.437602 3.611291 3.356113 9.983964 3.476938 13 C 3.308688 4.370576 2.977094 10.000463 4.271248 14 C 4.619088 5.881080 2.484053 10.054347 5.719390 15 C 5.734937 6.878512 3.188040 10.378556 6.744289 16 C 4.699685 6.415038 1.304170 8.896193 5.963520 17 C 5.990722 8.029128 2.312628 7.767660 7.314366 18 C 5.183518 7.320930 1.385034 6.863371 6.486023 19 C 8.120228 10.242414 6.501948 1.147266 8.942631 20 C 5.537146 7.780870 2.467479 5.391145 6.749572 21 C 6.449873 8.721279 3.742648 4.826434 7.624826 22 C 7.157448 9.417129 4.888289 3.501627 8.215685 23 C 7.069133 9.266205 5.101943 2.579616 8.018029 24 C 6.238792 8.379093 4.255732 3.505574 7.180839 25 C 5.420677 7.597035 2.871919 4.830624 6.505364 26 C 4.051517 4.314424 4.446718 11.352839 4.643753 27 C 4.411745 4.342113 5.230178 11.551535 4.723877 28 C 5.495976 4.907706 6.584099 12.876940 5.571371 29 C 6.193358 5.414716 7.245812 13.951254 6.272998 30 C 5.943446 5.388701 6.707014 13.797049 6.212812 31 C 4.941230 4.861723 5.368431 12.561886 5.450112 32 H 2.102925 2.154320 6.294356 9.447012 1.081130 33 H 3.245684 2.150610 6.128724 12.171170 3.153725 34 H 3.128430 4.857612 1.997081 8.149773 4.222551 35 H 5.116271 6.155693 3.325968 10.949953 6.166988 36 H 6.855523 8.924494 3.354253 7.720750 8.168130 37 H 6.832707 9.073275 4.084255 5.630401 8.042435 38 H 7.991000 10.238453 5.848280 3.482013 9.021767 39 H 6.489678 8.495952 4.894031 3.489750 7.296792 40 H 5.011290 7.064746 2.519652 5.645991 6.063711 41 H 4.188754 4.363726 4.992468 10.764311 4.491836 42 H 7.135106 6.129198 8.321664 14.957005 7.090445 43 H 6.738557 6.089005 7.454846 14.694528 6.994754 44 H 3.269538 3.999631 4.070481 10.913262 4.141957 45 H 2.508604 4.204760 2.736319 9.150416 3.751324 46 H 5.601039 6.858633 3.002778 9.650373 6.583106 47 H 6.636856 7.883917 3.488045 10.566810 7.713696 48 H 6.084465 6.881704 4.191848 11.336575 6.947498 11 12 13 14 15 11 C 0.000000 12 C 2.537141 0.000000 13 C 3.344841 1.560916 0.000000 14 C 4.789561 2.564216 1.573084 0.000000 15 C 5.857540 3.936647 2.566738 1.540638 0.000000 16 C 5.448033 2.973073 2.529448 1.507724 2.492958 17 C 7.216187 4.777709 4.830193 3.932202 4.709296 18 C 6.645901 4.363401 4.280120 3.685117 4.376935 19 C 10.273297 8.922046 8.931521 8.938492 9.293068 20 C 7.328754 5.327244 5.285552 4.945330 5.505427 21 C 8.330305 6.374159 6.535591 6.164677 6.803518 22 C 9.189501 7.447019 7.599068 7.361979 7.917475 23 C 9.164210 7.633171 7.630972 7.559681 7.963094 24 C 8.258748 6.781018 6.590996 6.605583 6.890884 25 C 7.298096 5.587011 5.336702 5.242219 5.580130 26 C 3.242131 2.518778 1.528230 2.548960 3.021519 27 C 3.590110 3.578889 2.542442 3.646852 3.701669 28 C 4.242579 4.713667 3.818071 4.798666 4.713330 29 C 4.587425 5.070590 4.360211 5.150551 5.161310 30 C 4.314722 4.385709 3.855296 4.440335 4.695778 31 C 3.652398 3.108639 2.564217 3.133443 3.654212 32 H 3.135998 4.463334 5.199676 6.620616 7.588556 33 H 1.080765 2.873219 3.531281 4.857123 5.868647 34 H 4.254143 2.625151 1.934796 2.545317 3.141539 35 H 4.940384 2.773603 2.175445 1.092668 2.162267 36 H 8.140595 5.735387 5.889278 4.970020 5.711268 37 H 8.596879 6.534925 6.831188 6.334267 7.085839 38 H 10.035120 8.310656 8.562730 8.295649 8.899276 39 H 8.485339 7.233064 6.927615 7.077761 7.227368 40 H 6.734659 5.097106 4.614983 4.611892 4.801286 41 H 3.852352 3.820945 2.738244 3.894102 3.850642 42 H 5.411942 6.115020 5.443401 6.203669 6.131836 43 H 4.989023 5.061932 4.699793 5.108203 5.407729 44 H 2.768686 1.091141 2.192433 2.839389 4.258523 45 H 3.325840 1.090257 2.185542 2.751446 4.192345 46 H 5.995479 4.216573 2.774548 2.168064 1.091660 47 H 6.827369 4.737487 3.521982 2.180166 1.093275 48 H 5.831733 4.258868 2.827056 2.177530 1.092649 16 17 18 19 20 16 C 0.000000 17 C 2.446534 0.000000 18 C 2.239205 1.373336 0.000000 19 C 7.758213 6.634208 5.716125 0.000000 20 C 3.605330 2.543207 1.472349 4.243892 0.000000 21 C 4.739083 3.042214 2.509567 3.727707 1.405680 22 C 5.995308 4.422709 3.783427 2.459064 2.430252 23 C 6.342780 5.226724 4.283793 1.432353 2.811544 24 C 5.549740 4.956854 3.771698 2.460572 2.429723 25 C 4.163348 3.773220 2.491577 3.730108 1.405303 26 C 3.876512 6.263622 5.776374 10.311812 6.780218 27 C 4.904081 7.279438 6.601140 10.574895 7.416028 28 C 6.161251 8.573283 7.957651 11.920174 8.801862 29 C 6.602136 9.016176 8.588902 12.955217 9.583693 30 C 5.882097 8.223803 7.978759 12.750920 9.108128 31 C 4.530407 6.853572 6.614482 11.495530 7.766501 32 H 6.744649 7.906876 6.989551 8.709677 7.037775 33 H 5.728451 7.642055 7.202265 11.199183 8.034684 34 H 2.514520 4.260810 3.236300 7.105698 3.818088 35 H 2.123181 4.278579 4.344273 9.820713 5.712604 36 H 3.506055 1.079800 2.212308 6.626817 2.942259 37 H 4.848954 2.754682 2.734767 4.592911 2.163897 38 H 6.886011 5.087947 4.658301 2.677244 3.413826 39 H 6.188557 5.895505 4.641020 2.680367 3.412921 40 H 3.777411 4.040031 2.689166 4.604230 2.152886 41 H 4.935779 7.197543 6.343693 9.830684 6.972921 42 H 7.668698 10.085066 9.668002 13.976471 10.657066 43 H 6.515915 8.767054 8.665046 13.630460 9.869353 44 H 3.389643 5.129564 4.987164 9.836097 6.091921 45 H 2.559445 3.909758 3.504270 8.074220 4.430986 46 H 2.772286 4.832834 4.217622 8.601572 5.110900 47 H 2.707177 4.530520 4.432075 9.473013 5.616392 48 H 3.444991 5.740410 5.429862 10.266980 6.549701 21 22 23 24 25 21 C 0.000000 22 C 1.387771 0.000000 23 C 2.418483 1.405631 0.000000 24 C 2.792203 2.428820 1.404593 0.000000 25 C 2.418291 2.793835 2.419433 1.388827 0.000000 26 C 8.053461 9.093506 9.050427 7.938039 6.728584 27 C 8.746551 9.653785 9.412364 8.188617 7.105269 28 C 10.133069 11.042238 10.780629 9.538498 8.478066 29 C 10.876651 11.885739 11.752878 10.567292 9.425413 30 C 10.335866 11.444407 11.474106 10.382607 9.152298 31 C 8.972108 10.103490 10.190846 9.148054 7.886303 32 H 7.819496 8.237988 7.931110 7.149349 6.672168 33 H 9.067429 10.011383 10.040604 9.114781 8.073387 34 H 5.147416 6.026436 5.858936 4.729521 3.551867 35 H 6.821709 8.091064 8.418621 7.551403 6.174697 36 H 2.940599 4.265253 5.291223 5.296861 4.296557 37 H 1.084984 2.135981 3.396231 3.876887 3.406150 38 H 2.150600 1.084545 2.158905 3.410387 3.878339 39 H 3.876750 3.410693 2.158142 1.084560 2.150621 40 H 3.399153 3.877350 3.402231 2.146289 1.083533 41 H 8.321624 9.113923 8.739579 7.463121 6.481888 42 H 11.955656 12.954007 12.793761 11.589129 10.468861 43 H 11.048717 12.209840 12.324884 11.281314 10.018273 44 H 7.058001 8.209261 8.518883 7.736529 6.506101 45 H 5.378845 6.472868 6.765410 6.036514 4.849330 46 H 6.473649 7.458843 7.334770 6.167842 4.937549 47 H 6.824213 7.978613 8.128411 7.150356 5.837063 48 H 7.862496 8.963206 8.959739 7.836626 6.554431 26 27 28 29 30 26 C 0.000000 27 C 1.398017 0.000000 28 C 2.413121 1.389582 0.000000 29 C 2.832462 2.435902 1.389670 0.000000 30 C 2.450525 2.795527 2.389643 1.394595 0.000000 31 C 1.398308 2.385187 2.727761 2.398790 1.387528 32 H 5.620343 5.567441 6.388540 7.178874 7.221148 33 H 3.040581 3.465985 3.847706 3.886268 3.500806 34 H 3.210662 3.628428 5.017604 5.901205 5.656768 35 H 2.762425 4.047583 5.005165 5.057982 4.099069 36 H 7.316774 8.354124 9.642544 10.054150 9.216840 37 H 8.355908 9.187970 10.558288 11.186685 10.522222 38 H 10.071211 10.675781 12.064654 12.877561 12.390448 39 H 8.159587 8.226164 9.525748 10.649026 10.605783 40 H 5.909919 6.172510 7.526130 8.524349 8.342761 41 H 2.150376 1.081446 2.149060 3.409485 3.876811 42 H 3.915782 3.409267 2.147502 1.083645 2.170138 43 H 3.415426 3.878811 3.389032 2.170967 1.083976 44 H 2.732214 3.971296 4.899559 4.951062 4.021682 45 H 3.465681 4.491195 5.709981 6.127340 5.422433 46 H 3.343165 3.696655 4.802726 5.514948 5.284707 47 H 4.029857 4.761899 5.693954 6.025341 5.464548 48 H 2.683889 3.214929 3.978250 4.307613 3.921162 31 32 33 34 35 31 C 0.000000 32 H 6.492696 0.000000 33 H 3.049410 4.167563 0.000000 34 H 4.450529 4.850298 4.836918 0.000000 35 H 2.823289 7.142433 4.808744 3.540466 0.000000 36 H 7.849979 8.709689 8.575561 5.297497 5.225709 37 H 9.138650 8.305863 9.271308 5.685376 6.839057 38 H 11.035794 9.001548 10.862552 7.051295 8.963039 39 H 9.445615 7.172021 9.363799 5.001593 8.085672 40 H 7.132554 6.300129 7.467493 2.758625 5.626840 41 H 3.373381 5.192093 4.009850 3.191189 4.535844 42 H 3.394530 7.951987 4.647789 6.953998 6.067062 43 H 2.135814 8.022616 4.054525 6.574189 4.564771 44 H 2.790421 5.176810 2.743097 3.623426 2.607509 45 H 4.100530 4.598781 3.821804 2.525733 3.060247 46 H 4.281956 7.318995 6.159886 2.702335 3.063229 47 H 4.464830 8.552617 6.811883 3.962359 2.527478 48 H 3.113878 7.835857 5.677543 3.793993 2.481089 36 37 38 39 40 36 H 0.000000 37 H 2.322015 0.000000 38 H 4.728416 2.462343 0.000000 39 H 6.310821 4.961381 4.304786 0.000000 40 H 4.765319 4.301684 4.961863 2.477422 0.000000 41 H 8.273254 8.874257 10.157997 7.396800 5.503401 42 H 11.119032 12.270280 13.950170 11.630872 9.548904 43 H 9.709974 11.150164 13.123384 11.558610 9.252371 44 H 6.020985 7.076179 9.018240 8.247173 6.063358 45 H 4.815787 5.492066 7.296163 6.603116 4.533867 46 H 5.846073 6.913086 8.486432 6.389072 4.052360 47 H 5.426074 7.016806 8.912377 7.562228 5.170601 48 H 6.740676 8.147120 9.955571 8.096435 5.710621 41 42 43 44 45 41 H 0.000000 42 H 4.290804 0.000000 43 H 4.960186 2.535973 0.000000 44 H 4.460497 5.947364 4.496052 0.000000 45 H 4.572891 7.182530 6.065494 1.774713 0.000000 46 H 3.534558 6.478492 6.118611 4.773213 4.395164 47 H 4.929035 6.948325 6.045386 4.954019 4.848094 48 H 3.565112 5.211973 4.622829 4.450410 4.751867 46 47 48 46 H 0.000000 47 H 1.778720 0.000000 48 H 1.773328 1.774353 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320629 0.0727630 0.0651042 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8268226791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7681848490 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000486 0.000227 -0.000342 Rot= 1.000000 -0.000000 0.000015 0.000014 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48119948 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011610 -0.000040240 -0.000041523 2 9 0.000023035 0.000042839 0.000014964 3 9 0.000002533 -0.000003488 -0.000004841 4 8 0.000041032 0.000092468 0.000050911 5 7 -0.000035616 0.000092624 0.000049408 6 7 0.000013065 -0.000030842 -0.000040036 7 7 0.000014522 -0.000003151 -0.000021114 8 7 0.000013895 0.000054262 0.000013850 9 7 0.027138848 -0.015873889 0.024736500 10 6 -0.000007618 -0.000000448 0.000018719 11 6 -0.000032713 -0.000024785 0.000021420 12 6 -0.000041614 -0.000039310 0.000034174 13 6 0.000008700 -0.000036190 -0.000047665 14 6 -0.000038270 -0.000071451 0.000023842 15 6 -0.000026692 0.000040476 0.000034745 16 6 -0.000053462 0.000019433 0.000016847 17 6 0.000011211 -0.000010424 -0.000024132 18 6 -0.000058890 -0.000049876 -0.000004251 19 6 -0.026553476 0.015548876 -0.024186463 20 6 0.000102466 -0.000026025 0.000062012 21 6 -0.000077110 0.000045465 -0.000153124 22 6 0.000397976 -0.000153156 -0.000151906 23 6 -0.000753647 0.000407278 -0.000714332 24 6 -0.000099637 -0.000056741 0.000437893 25 6 -0.000098878 0.000138943 -0.000023603 26 6 -0.000014242 -0.000001086 0.000001045 27 6 -0.000011661 0.000008543 0.000028906 28 6 -0.000001050 -0.000019628 -0.000011847 29 6 0.000001981 0.000044317 0.000013383 30 6 -0.000018960 -0.000000436 0.000028356 31 6 -0.000001011 -0.000030792 -0.000017306 32 1 0.000006717 -0.000001980 -0.000013427 33 1 0.000019076 0.000021232 -0.000003670 34 1 -0.000053554 -0.000096656 -0.000033830 35 1 0.000047236 0.000049104 -0.000042272 36 1 0.000018129 0.000049828 0.000018331 37 1 -0.000012355 -0.000017771 0.000006319 38 1 -0.000003472 0.000003042 0.000019221 39 1 0.000021008 -0.000001909 0.000000259 40 1 -0.000016347 -0.000021727 -0.000007192 41 1 0.000024061 0.000027105 -0.000004250 42 1 -0.000003781 -0.000034454 -0.000013704 43 1 0.000011036 0.000001454 -0.000017566 44 1 -0.000007517 -0.000030137 -0.000042047 45 1 0.000065299 0.000022654 0.000013939 46 1 0.000005564 -0.000002809 -0.000023184 47 1 0.000013156 -0.000017179 0.000006045 48 1 0.000009416 -0.000013361 -0.000007802 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138848 RMS 0.004665235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004979 RMS 0.002481883 Search for a local minimum. Step number 104 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311905 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31678 -0.00004 0.00000 -0.00005 -0.00005 3.31673 R2 3.26920 0.00001 0.00000 0.00002 0.00002 3.26921 R3 2.58088 -0.00000 0.00000 -0.00000 -0.00000 2.58088 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66333 -0.00000 0.00000 -0.00001 -0.00001 2.66332 R6 1.84276 0.00001 0.00000 0.00002 0.00002 1.84277 R7 2.57166 -0.00000 0.00000 -0.00000 -0.00000 2.57166 R8 2.55914 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R9 2.73516 0.00001 0.00000 0.00001 0.00001 2.73517 R10 2.50383 -0.00000 0.00000 -0.00000 -0.00000 2.50383 R11 2.57873 -0.00000 0.00000 -0.00000 -0.00000 2.57873 R12 2.49804 0.00000 0.00000 0.00001 0.00001 2.49805 R13 2.46452 0.00001 0.00000 0.00002 0.00002 2.46454 R14 2.61734 0.00001 0.00000 0.00001 0.00001 2.61735 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94970 0.00001 0.00000 0.00002 0.00002 2.94972 R19 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06195 R20 2.06029 -0.00000 0.00000 -0.00000 -0.00000 2.06028 R21 2.97270 -0.00000 0.00000 -0.00000 -0.00000 2.97270 R22 2.88794 -0.00000 0.00000 -0.00001 -0.00001 2.88793 R23 2.91138 -0.00001 0.00000 -0.00002 -0.00002 2.91137 R24 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R25 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R26 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59523 -0.00001 0.00000 -0.00002 -0.00002 2.59521 R30 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78234 0.00005 0.00000 0.00006 0.00006 2.78240 R32 2.70676 0.00087 0.00000 0.00108 0.00108 2.70784 R33 2.65635 -0.00012 0.00000 -0.00014 -0.00014 2.65621 R34 2.65564 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62251 0.00012 0.00000 0.00015 0.00015 2.62266 R36 2.05032 0.00001 0.00000 0.00001 0.00001 2.05033 R37 2.65626 -0.00033 0.00000 -0.00042 -0.00042 2.65584 R38 2.04949 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65430 -0.00034 0.00000 -0.00043 -0.00043 2.65387 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R43 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62205 -0.00000 0.00000 -0.00000 -0.00000 2.62205 R51 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 A1 1.55632 -0.00000 0.00000 -0.00000 -0.00000 1.55632 A2 1.86848 -0.00000 0.00000 -0.00000 -0.00000 1.86847 A3 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A4 2.10183 -0.00001 0.00000 -0.00001 -0.00001 2.10182 A5 2.26505 0.00001 0.00000 0.00001 0.00001 2.26506 A6 1.78297 0.00000 0.00000 0.00001 0.00001 1.78297 A7 1.78655 -0.00000 0.00000 -0.00000 -0.00000 1.78655 A8 1.96720 0.00001 0.00000 0.00001 0.00001 1.96721 A9 2.01418 -0.00000 0.00000 -0.00000 -0.00000 2.01418 A10 2.12098 0.00001 0.00000 0.00001 0.00001 2.12099 A11 2.14800 -0.00001 0.00000 -0.00001 -0.00001 2.14799 A12 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A13 2.14209 0.00003 0.00000 0.00003 0.00003 2.14213 A14 2.21221 -0.00003 0.00000 -0.00004 -0.00004 2.21217 A15 1.95468 -0.00001 0.00000 -0.00002 -0.00002 1.95466 A16 1.90960 0.00001 0.00000 0.00002 0.00002 1.90962 A17 1.85689 -0.00002 0.00000 -0.00002 -0.00002 1.85686 A18 1.92445 -0.00002 0.00000 -0.00002 -0.00002 1.92442 A19 1.91592 0.00002 0.00000 0.00003 0.00003 1.91595 A20 1.90052 0.00002 0.00000 0.00003 0.00003 1.90055 A21 1.91850 0.00000 0.00000 0.00000 0.00000 1.91850 A22 1.92482 -0.00001 0.00000 -0.00001 -0.00001 1.92480 A23 1.86746 0.00001 0.00000 0.00001 0.00001 1.86747 A24 1.91651 0.00001 0.00000 0.00001 0.00001 1.91652 A25 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A26 1.92932 -0.00001 0.00000 -0.00001 -0.00001 1.92931 A27 1.93797 0.00000 0.00000 0.00001 0.00001 1.93797 A28 1.92613 -0.00001 0.00000 -0.00002 -0.00002 1.92611 A29 1.88549 -0.00002 0.00000 -0.00003 -0.00003 1.88546 A30 1.91508 0.00001 0.00000 0.00001 0.00001 1.91510 A31 1.90611 0.00001 0.00000 0.00001 0.00001 1.90612 A32 1.89217 0.00001 0.00000 0.00001 0.00001 1.89218 A33 1.91505 0.00001 0.00000 0.00002 0.00002 1.91506 A34 1.93004 0.00001 0.00000 0.00001 0.00001 1.93005 A35 1.92704 0.00002 0.00000 0.00002 0.00002 1.92706 A36 1.90230 -0.00001 0.00000 -0.00002 -0.00002 1.90228 A37 1.89462 -0.00002 0.00000 -0.00003 -0.00003 1.89459 A38 1.89417 -0.00001 0.00000 -0.00001 -0.00001 1.89417 A39 1.98097 0.00000 0.00000 0.00000 0.00000 1.98097 A40 2.13881 0.00001 0.00000 0.00001 0.00001 2.13881 A41 2.16338 -0.00001 0.00000 -0.00001 -0.00001 2.16337 A42 1.93151 0.00001 0.00000 0.00002 0.00002 1.93153 A43 2.11030 -0.00000 0.00000 -0.00000 -0.00000 2.11030 A44 2.24102 -0.00001 0.00000 -0.00001 -0.00001 2.24101 A45 1.98869 -0.00002 0.00000 -0.00003 -0.00003 1.98866 A46 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A47 2.21047 0.00002 0.00000 0.00002 0.00002 2.21050 A48 2.11814 0.00003 0.00000 0.00004 0.00004 2.11818 A49 2.09333 0.00005 0.00000 0.00006 0.00006 2.09338 A50 2.07172 -0.00007 0.00000 -0.00009 -0.00009 2.07163 A51 2.11031 -0.00003 0.00000 -0.00003 -0.00003 2.11028 A52 2.09598 0.00002 0.00000 0.00003 0.00003 2.09601 A53 2.07670 0.00001 0.00000 0.00001 0.00001 2.07670 A54 2.09341 0.00007 0.00000 0.00009 0.00009 2.09350 A55 2.10125 -0.00004 0.00000 -0.00005 -0.00005 2.10120 A56 2.08848 -0.00004 0.00000 -0.00004 -0.00004 2.08844 A57 2.09617 -0.00000 0.00000 -0.00000 -0.00000 2.09617 A58 2.09958 0.00002 0.00000 0.00003 0.00003 2.09960 A59 2.08743 -0.00002 0.00000 -0.00003 -0.00003 2.08741 A60 2.09475 0.00007 0.00000 0.00009 0.00009 2.09484 A61 2.08874 -0.00004 0.00000 -0.00005 -0.00005 2.08869 A62 2.09969 -0.00003 0.00000 -0.00004 -0.00004 2.09966 A63 2.10869 -0.00002 0.00000 -0.00003 -0.00003 2.10866 A64 2.08054 0.00000 0.00000 0.00000 0.00000 2.08054 A65 2.09395 0.00002 0.00000 0.00002 0.00002 2.09397 A66 2.10458 -0.00001 0.00000 -0.00001 -0.00001 2.10457 A67 2.13473 0.00001 0.00000 0.00001 0.00001 2.13475 A68 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04330 A69 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A70 2.08992 0.00002 0.00000 0.00002 0.00002 2.08994 A71 2.10026 -0.00002 0.00000 -0.00002 -0.00002 2.10023 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13692 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06376 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09454 -0.00001 0.00000 -0.00002 -0.00002 2.09452 A77 2.12488 0.00001 0.00000 0.00002 0.00002 2.12489 A78 2.07925 -0.00000 0.00000 -0.00000 -0.00000 2.07925 A79 2.12581 -0.00002 0.00000 -0.00002 -0.00002 2.12579 A80 2.07812 0.00002 0.00000 0.00003 0.00003 2.07815 A81 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A82 2.05068 -0.00001 0.00000 -0.00001 -0.00001 2.05068 A83 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A84 3.13946 0.00002 0.00000 0.00003 0.00003 3.13949 A85 3.14464 -0.00001 0.00000 -0.00001 -0.00001 3.14463 D1 -0.00077 0.00001 0.00000 0.00001 0.00001 -0.00076 D2 3.13295 0.00002 0.00000 0.00002 0.00002 3.13297 D3 0.00800 -0.00002 0.00000 -0.00002 -0.00002 0.00798 D4 -3.10760 -0.00003 0.00000 -0.00004 -0.00004 -3.10764 D5 1.16031 0.00006 0.00000 0.00008 0.00008 1.16039 D6 -0.95525 0.00006 0.00000 0.00008 0.00008 -0.95517 D7 -3.05445 0.00007 0.00000 0.00009 0.00009 -3.05436 D8 0.01075 0.00000 0.00000 0.00000 0.00000 0.01076 D9 3.06331 -0.00002 0.00000 -0.00003 -0.00003 3.06328 D10 -0.01316 0.00000 0.00000 0.00000 0.00000 -0.01316 D11 3.12866 -0.00001 0.00000 -0.00001 -0.00001 3.12865 D12 -3.05483 0.00003 0.00000 0.00004 0.00004 -3.05479 D13 0.08700 0.00002 0.00000 0.00003 0.00003 0.08703 D14 -1.59169 0.00003 0.00000 0.00004 0.00004 -1.59165 D15 2.55220 0.00006 0.00000 0.00007 0.00007 2.55227 D16 0.50172 0.00004 0.00000 0.00004 0.00004 0.50176 D17 1.44066 -0.00000 0.00000 -0.00000 -0.00000 1.44066 D18 -0.69863 0.00002 0.00000 0.00003 0.00003 -0.69860 D19 -2.74912 0.00000 0.00000 0.00000 0.00000 -2.74911 D20 -0.00534 -0.00000 0.00000 -0.00000 -0.00000 -0.00534 D21 3.12860 0.00001 0.00000 0.00001 0.00001 3.12861 D22 -0.00219 0.00001 0.00000 0.00001 0.00001 -0.00218 D23 -3.13599 -0.00001 0.00000 -0.00001 -0.00001 -3.13600 D24 0.00909 -0.00001 0.00000 -0.00001 -0.00001 0.00909 D25 -3.13275 0.00001 0.00000 0.00001 0.00001 -3.13274 D26 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D27 -3.14031 -0.00001 0.00000 -0.00001 -0.00001 -3.14032 D28 0.01325 -0.00001 0.00000 -0.00002 -0.00002 0.01323 D29 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13928 D30 0.89946 0.00003 0.00000 0.00003 0.00003 0.89949 D31 3.01999 0.00002 0.00000 0.00002 0.00002 3.02001 D32 -1.14466 0.00001 0.00000 0.00002 0.00002 -1.14465 D33 3.03029 0.00002 0.00000 0.00003 0.00003 3.03031 D34 -1.13236 0.00001 0.00000 0.00001 0.00001 -1.13235 D35 0.98617 0.00001 0.00000 0.00001 0.00001 0.98617 D36 -1.15909 0.00005 0.00000 0.00006 0.00006 -1.15904 D37 0.96144 0.00004 0.00000 0.00005 0.00005 0.96149 D38 3.07997 0.00003 0.00000 0.00004 0.00004 3.08001 D39 -1.01902 0.00001 0.00000 0.00002 0.00002 -1.01901 D40 1.10854 0.00002 0.00000 0.00003 0.00003 1.10857 D41 -3.10877 0.00002 0.00000 0.00002 0.00002 -3.10875 D42 -3.13577 0.00002 0.00000 0.00002 0.00002 -3.13575 D43 -1.00820 0.00003 0.00000 0.00003 0.00003 -1.00817 D44 1.05767 0.00002 0.00000 0.00003 0.00003 1.05770 D45 1.04255 0.00001 0.00000 0.00002 0.00002 1.04257 D46 -3.11307 0.00002 0.00000 0.00003 0.00003 -3.11304 D47 -1.04719 0.00002 0.00000 0.00002 0.00002 -1.04717 D48 -0.03617 0.00001 0.00000 0.00001 0.00001 -0.03616 D49 -3.14057 0.00000 0.00000 0.00001 0.00001 -3.14057 D50 2.03995 0.00002 0.00000 0.00002 0.00002 2.03997 D51 -1.06446 0.00001 0.00000 0.00002 0.00002 -1.06444 D52 -2.13249 0.00002 0.00000 0.00003 0.00003 -2.13246 D53 1.04629 0.00002 0.00000 0.00002 0.00002 1.04631 D54 0.99895 -0.00000 0.00000 -0.00000 -0.00000 0.99894 D55 3.09793 -0.00001 0.00000 -0.00001 -0.00001 3.09792 D56 -1.08864 0.00001 0.00000 0.00001 0.00001 -1.08863 D57 -1.13505 0.00000 0.00000 0.00000 0.00000 -1.13504 D58 0.96393 -0.00000 0.00000 -0.00000 -0.00000 0.96393 D59 3.06056 0.00001 0.00000 0.00001 0.00001 3.06057 D60 3.07635 -0.00002 0.00000 -0.00003 -0.00003 3.07632 D61 -1.10786 -0.00002 0.00000 -0.00003 -0.00003 -1.10789 D62 0.98876 -0.00001 0.00000 -0.00002 -0.00002 0.98874 D63 2.35310 0.00001 0.00000 0.00001 0.00001 2.35311 D64 -0.79719 0.00002 0.00000 0.00002 0.00002 -0.79717 D65 -1.78906 0.00001 0.00000 0.00002 0.00002 -1.78905 D66 1.34383 0.00002 0.00000 0.00002 0.00002 1.34386 D67 0.29132 0.00003 0.00000 0.00004 0.00004 0.29136 D68 -2.85897 0.00004 0.00000 0.00005 0.00005 -2.85892 D69 -0.01354 0.00002 0.00000 0.00003 0.00003 -0.01351 D70 3.13993 0.00000 0.00000 0.00000 0.00000 3.13994 D71 3.09960 0.00004 0.00000 0.00005 0.00005 3.09965 D72 -0.03012 0.00002 0.00000 0.00003 0.00003 -0.03009 D73 2.87450 0.00001 0.00000 0.00001 0.00001 2.87452 D74 -0.26726 0.00000 0.00000 0.00000 0.00000 -0.26726 D75 -0.27955 0.00003 0.00000 0.00004 0.00004 -0.27951 D76 2.86187 0.00002 0.00000 0.00003 0.00003 2.86190 D77 3.12892 -0.00000 0.00000 -0.00001 -0.00001 3.12891 D78 -0.03437 0.00000 0.00000 0.00000 0.00000 -0.03437 D79 -0.01250 0.00000 0.00000 0.00001 0.00001 -0.01250 D80 3.10739 0.00001 0.00000 0.00001 0.00001 3.10740 D81 -3.13259 0.00002 0.00000 0.00002 0.00002 -3.13256 D82 0.00355 -0.00001 0.00000 -0.00001 -0.00001 0.00354 D83 0.00884 0.00001 0.00000 0.00001 0.00001 0.00885 D84 -3.13821 -0.00001 0.00000 -0.00002 -0.00002 -3.13823 D85 0.00696 -0.00001 0.00000 -0.00001 -0.00001 0.00695 D86 3.13825 -0.00001 0.00000 -0.00001 -0.00001 3.13825 D87 -3.11317 -0.00001 0.00000 -0.00002 -0.00002 -3.11319 D88 0.01812 -0.00001 0.00000 -0.00001 -0.00001 0.01811 D89 3.14146 -0.00001 0.00000 -0.00001 -0.00001 3.14145 D90 0.00240 0.00000 0.00000 0.00001 0.00001 0.00241 D91 0.01009 -0.00001 0.00000 -0.00001 -0.00001 0.01008 D92 -3.12897 0.00000 0.00000 0.00000 0.00000 -3.12897 D93 3.13812 0.00002 0.00000 0.00002 0.00002 3.13814 D94 -0.00112 0.00001 0.00000 0.00001 0.00001 -0.00111 D95 -0.00601 0.00001 0.00000 0.00001 0.00001 -0.00600 D96 3.13793 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D97 0.00031 -0.00001 0.00000 -0.00002 -0.00002 0.00029 D98 -3.13578 0.00001 0.00000 0.00001 0.00001 -3.13577 D99 3.13954 -0.00000 0.00000 -0.00000 -0.00000 3.13953 D100 0.00344 0.00002 0.00000 0.00002 0.00002 0.00347 D101 -3.10644 -0.00003 0.00000 -0.00004 -0.00004 -3.10648 D102 0.02260 -0.00002 0.00000 -0.00003 -0.00003 0.02257 D103 -0.00014 -0.00003 0.00000 -0.00003 -0.00003 -0.00018 D104 3.12890 -0.00002 0.00000 -0.00002 -0.00002 3.12888 D105 -0.02809 0.00004 0.00000 0.00005 0.00005 -0.02804 D106 3.10394 0.00002 0.00000 0.00003 0.00003 3.10397 D107 -3.13373 0.00004 0.00000 0.00005 0.00005 -3.13368 D108 -0.00170 0.00002 0.00000 0.00002 0.00002 -0.00168 D109 3.14151 0.00002 0.00000 0.00002 0.00002 3.14153 D110 0.00193 0.00002 0.00000 0.00002 0.00002 0.00195 D111 0.01255 0.00001 0.00000 0.00001 0.00001 0.01256 D112 -3.12704 0.00001 0.00000 0.00001 0.00001 -3.12703 D113 -3.14144 0.00000 0.00000 0.00001 0.00001 -3.14143 D114 -0.00238 0.00001 0.00000 0.00001 0.00001 -0.00236 D115 -0.00186 0.00001 0.00000 0.00001 0.00001 -0.00185 D116 3.13720 0.00001 0.00000 0.00002 0.00002 3.13722 D117 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00001 D118 3.14155 -0.00001 0.00000 -0.00001 -0.00001 3.14154 D119 -3.13899 -0.00002 0.00000 -0.00003 -0.00003 -3.13902 D120 0.00253 -0.00002 0.00000 -0.00002 -0.00002 0.00251 D121 3.13396 -0.00002 0.00000 -0.00002 -0.00002 3.13394 D122 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D123 -0.00756 -0.00002 0.00000 -0.00003 -0.00003 -0.00759 D124 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032627 0.000006 NO RMS Displacement 0.003119 0.000004 NO Predicted change in Energy=-2.409511D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.011997 7.925307 6.660040 2 9 0 -2.053444 10.788693 2.831314 3 9 0 2.378292 9.531598 -0.064025 4 8 0 1.079316 8.397500 4.426894 5 7 0 1.115984 11.146049 5.106400 6 7 0 2.107401 10.853697 5.991598 7 7 0 2.786456 12.452959 4.525224 8 7 0 -0.512118 7.354679 6.481280 9 7 0 3.798215 4.317000 12.036168 10 6 0 3.078877 11.665420 5.600593 11 6 0 1.547267 12.092452 4.239061 12 6 0 -0.122487 10.397072 5.119263 13 6 0 -0.071384 9.166407 4.160443 14 6 0 -1.366161 8.292380 4.345432 15 6 0 -1.341166 7.063396 3.416716 16 6 0 -1.496087 7.844271 5.779151 17 6 0 -2.217181 7.249558 8.040079 18 6 0 -0.890764 7.017583 7.770205 19 6 0 3.002261 4.782800 11.310138 20 6 0 0.108245 6.453038 8.692800 21 6 0 -0.127048 6.391127 10.077186 22 6 0 0.814985 5.843384 10.936651 23 6 0 2.027246 5.348862 10.425720 24 6 0 2.277082 5.416071 9.045392 25 6 0 1.326319 5.962153 8.192808 26 6 0 0.043072 9.656566 2.717487 27 6 0 1.171421 9.352188 1.950266 28 6 0 1.280083 9.840037 0.653679 29 6 0 0.300029 10.635141 0.071885 30 6 0 -0.830905 10.946557 0.826143 31 6 0 -0.936390 10.455617 2.119620 32 1 0 4.030422 11.696072 6.112905 33 1 0 0.931717 12.474050 3.436856 34 1 0 0.969700 8.018194 5.318541 35 1 0 -2.231045 8.912573 4.097926 36 1 0 -2.763272 7.041481 8.948073 37 1 0 -1.046101 6.792467 10.491274 38 1 0 0.625992 5.802700 12.003840 39 1 0 3.213636 5.037909 8.650224 40 1 0 1.517659 6.008674 7.127316 41 1 0 1.961183 8.747099 2.374141 42 1 0 0.427222 10.997713 -0.941353 43 1 0 -1.630271 11.561983 0.429575 44 1 0 -0.947693 11.056021 4.844659 45 1 0 -0.267050 10.059214 6.145718 46 1 0 -0.444347 6.472320 3.611829 47 1 0 -2.222490 6.438143 3.582777 48 1 0 -1.330046 7.376836 2.370046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876160 0.000000 3 F 8.766323 5.440915 0.000000 4 O 4.684949 4.251807 4.810599 0.000000 5 N 5.461428 3.917779 5.561759 2.831536 0.000000 6 N 5.935530 5.225347 6.204184 3.088392 1.360864 7 N 7.660230 5.391080 5.455470 4.401221 2.199149 8 N 2.570402 5.243128 7.478934 2.800115 4.349195 9 N 9.396894 12.682825 13.252278 9.052290 10.092173 10 C 7.225622 5.897311 6.093596 4.006884 2.089718 11 C 6.634239 4.080032 5.075936 3.729200 1.354238 12 C 4.102790 3.019383 5.819743 2.433515 1.447392 13 C 4.054075 2.885646 4.896978 1.409370 2.494726 14 C 2.863727 2.999415 5.916071 2.449090 3.857920 15 C 3.748829 3.837691 5.660560 2.942622 5.055756 16 C 1.755139 4.203571 7.211144 2.960974 4.263478 17 C 1.729994 6.299485 9.591797 5.023920 5.907546 18 C 2.560481 6.321846 8.853370 4.118631 5.307271 19 C 8.226182 11.555144 12.341475 8.008922 9.084896 20 C 4.004448 7.604460 9.555764 4.787679 5.991841 21 C 4.727952 8.692079 10.907953 6.116098 6.990216 22 C 6.104883 9.918692 11.707336 6.997880 7.886741 23 C 6.797969 10.194056 11.298374 6.795490 7.920413 24 C 6.321434 9.286188 9.996463 5.626196 7.049570 25 C 5.002433 7.966423 9.056648 4.491552 6.036798 26 C 5.279623 2.385381 3.633962 2.362440 3.012740 27 C 6.459020 3.638619 2.355014 2.655861 3.630729 28 C 7.626566 4.093219 1.347700 4.044548 4.643202 29 C 7.855985 3.629995 2.357001 4.957866 5.125735 30 C 6.922389 2.353771 3.618487 4.807499 4.706462 31 C 5.596966 1.365745 4.075442 3.690857 3.689145 32 H 8.007103 6.971772 6.750477 4.736269 3.132017 33 H 6.828826 3.481134 4.796537 4.197645 2.141243 34 H 4.202637 4.795973 5.765980 0.975153 3.138452 35 H 2.854646 2.270611 6.241075 3.366305 4.148257 36 H 2.465382 7.208342 10.670251 6.086488 6.830414 37 H 4.452688 8.698250 11.429944 6.623461 7.254320 38 H 6.804162 10.778438 12.751807 8.021758 8.738772 39 H 7.145377 9.730023 9.840181 5.803334 7.366695 40 H 4.940609 7.352346 8.054009 3.631930 5.535166 41 H 6.616403 4.527068 2.595009 2.261350 3.732903 42 H 8.890955 4.520002 2.593429 6.000368 6.088655 43 H 7.345289 2.558399 4.520474 5.773593 5.439450 44 H 4.166332 2.312511 6.122190 3.369129 2.082157 45 H 3.514658 3.835181 6.770312 2.743785 2.043080 46 H 4.242121 4.672202 5.553231 2.586928 5.148992 47 H 3.507780 4.418208 6.635950 3.931099 5.969189 48 H 4.640456 3.518074 4.931477 3.328273 5.260957 6 7 8 9 10 6 N 0.000000 7 N 2.273546 0.000000 8 N 4.398271 6.379593 0.000000 9 N 9.062234 11.118982 7.659193 0.000000 10 C 1.324970 1.364605 5.679202 9.794557 0.000000 11 C 2.218028 1.321909 5.631617 11.239186 2.093312 12 C 2.437596 3.611302 3.356048 10.009134 3.476941 13 C 3.308652 4.370554 2.977061 10.025846 4.271211 14 C 4.619073 5.881069 2.484053 10.080766 5.719370 15 C 5.734894 6.878477 3.188059 10.404368 6.744236 16 C 4.699670 6.415023 1.304178 8.923090 5.963502 17 C 5.990667 8.029070 2.312605 7.794460 7.314312 18 C 5.183455 7.320872 1.385039 6.890436 6.485958 19 C 8.120556 10.242704 6.502561 1.173725 8.942887 20 C 5.537049 7.780782 2.467514 5.418177 6.749469 21 C 6.449753 8.721158 3.742626 4.852556 7.624697 22 C 7.157312 9.416983 4.888307 3.526818 8.215523 23 C 7.069022 9.266092 5.101987 2.606648 8.017898 24 C 6.238767 8.379091 4.255879 3.530799 7.180799 25 C 5.420573 7.596956 2.871987 4.856770 6.505251 26 C 4.051466 4.314381 4.446691 11.377604 4.643695 27 C 4.411684 4.342065 5.230147 11.574912 4.723803 28 C 5.495939 4.907686 6.584066 12.899844 5.571323 29 C 6.193333 5.414704 7.245783 13.974988 6.272965 30 C 5.943416 5.388669 6.706996 13.821883 6.212772 31 C 4.941189 4.861676 5.368417 12.587177 5.450061 32 H 2.102932 2.154313 6.294288 9.465181 1.081130 33 H 3.245687 2.150592 6.128714 12.194362 3.153718 34 H 3.128489 4.857684 1.996998 8.174708 4.222610 35 H 5.116255 6.155667 3.325976 10.976654 6.166964 36 H 6.855449 8.924414 3.354229 7.746756 8.168056 37 H 6.832660 9.073225 4.084271 5.655265 8.042380 38 H 7.990882 10.238323 5.848299 3.503048 9.021624 39 H 6.489640 8.495945 4.894179 3.510849 7.296733 40 H 5.011177 7.064669 2.519740 5.670936 6.063585 41 H 4.188691 4.363672 4.992459 10.786808 4.491752 42 H 7.135093 6.129208 8.321631 14.980373 7.090428 43 H 6.738543 6.088979 7.454852 14.719757 6.994727 44 H 3.269557 3.999668 4.070403 10.938731 4.141988 45 H 2.508580 4.204749 2.736269 9.175882 3.751305 46 H 5.600998 6.858602 3.002816 9.675444 6.583052 47 H 6.636829 7.883893 3.488085 10.592826 7.713657 48 H 6.084426 6.881672 4.191867 11.362023 6.947445 11 12 13 14 15 11 C 0.000000 12 C 2.537154 0.000000 13 C 3.344840 1.560924 0.000000 14 C 4.789565 2.564229 1.573084 0.000000 15 C 5.857534 3.936654 2.566736 1.540629 0.000000 16 C 5.448021 2.973050 2.529435 1.507725 2.492964 17 C 7.216123 4.777630 4.830148 3.932192 4.709304 18 C 6.645846 4.363335 4.280095 3.685130 4.376966 19 C 10.273663 8.922502 8.932047 8.939094 9.293685 20 C 7.328681 5.327177 5.285537 4.945368 5.505487 21 C 8.330194 6.374058 6.535528 6.164671 6.803520 22 C 9.189385 7.446941 7.599022 7.362007 7.917502 23 C 9.164122 7.633103 7.630963 7.559723 7.963162 24 C 8.258784 6.781061 6.591134 6.605755 6.891109 25 C 7.298048 5.586969 5.336740 5.242300 5.580257 26 C 3.242118 2.518787 1.528227 2.548950 3.021518 27 C 3.590110 3.578900 2.542432 3.646825 3.701640 28 C 4.242609 4.713696 3.818066 4.798634 4.713285 29 C 4.587453 5.070624 4.360210 5.150527 5.161277 30 C 4.314718 4.385735 3.855303 4.440332 4.695783 31 C 3.652371 3.108653 2.564226 3.133454 3.654239 32 H 3.135996 4.463338 5.199628 6.620589 7.588483 33 H 1.080765 2.873270 3.531330 4.857172 5.868695 34 H 4.254226 2.625195 1.934797 2.545263 3.141445 35 H 4.940364 2.773605 2.175425 1.092668 2.162265 36 H 8.140507 5.735287 5.889226 4.970008 5.711285 37 H 8.596835 6.534887 6.831185 6.334316 7.085890 38 H 10.035015 8.310588 8.562695 8.295685 8.899312 39 H 8.485383 7.233120 6.927769 7.077948 7.227615 40 H 6.734631 5.097097 4.615049 4.612007 4.801445 41 H 3.852356 3.820967 2.738252 3.894095 3.850627 42 H 5.411991 6.115065 5.443401 6.203640 6.131788 43 H 4.989022 5.061977 4.699818 5.108228 5.407762 44 H 2.768712 1.091139 2.192421 2.839376 4.258509 45 H 3.325830 1.090255 2.185568 2.751505 4.192386 46 H 5.995485 4.216590 2.774560 2.168071 1.091661 47 H 6.827371 4.737502 3.521986 2.180169 1.093275 48 H 5.831740 4.258899 2.827069 2.177539 1.092651 16 17 18 19 20 16 C 0.000000 17 C 2.446518 0.000000 18 C 2.239224 1.373327 0.000000 19 C 7.758838 6.634814 5.716732 0.000000 20 C 3.605379 2.543245 1.472383 4.244465 0.000000 21 C 4.739092 3.042263 2.509555 3.728199 1.405603 22 C 5.995365 4.422837 3.783478 2.459372 2.430232 23 C 6.342834 5.226766 4.283826 1.432926 2.811544 24 C 5.549891 4.956887 3.771762 2.460893 2.429707 25 C 4.163422 3.773212 2.491582 3.730604 1.405227 26 C 3.876495 6.263578 5.776352 10.312325 6.780207 27 C 4.904057 7.279389 6.601112 10.575372 7.416008 28 C 6.161223 8.573234 7.957623 11.920640 8.801843 29 C 6.602112 9.016132 8.588880 12.955705 9.583682 30 C 5.882087 8.223773 7.978748 12.751440 9.108129 31 C 4.530404 6.853545 6.614474 11.496062 7.766505 32 H 6.744633 7.906834 6.989490 8.709860 7.037666 33 H 5.728476 7.642025 7.202249 11.199601 8.034653 34 H 2.514462 4.260726 3.236234 7.106217 3.818042 35 H 2.123193 4.278595 4.344303 9.821330 5.712657 36 H 3.506037 1.079798 2.212290 6.627395 2.942284 37 H 4.849008 2.754763 2.734780 4.593314 2.163847 38 H 6.886071 5.088068 4.658342 2.677326 3.413794 39 H 6.188717 5.895544 4.641082 2.680467 3.412895 40 H 3.777517 4.040045 2.689183 4.604651 2.152823 41 H 4.935779 7.197514 6.343685 9.831153 6.972915 42 H 7.668670 10.085022 9.667977 13.976946 10.657051 43 H 6.515931 8.767055 8.665062 13.631007 9.869380 44 H 3.389594 5.129470 4.987087 9.836557 6.091851 45 H 2.559468 3.909703 3.504211 8.074663 4.430912 46 H 2.772309 4.832850 4.217665 8.602183 5.110968 47 H 2.707197 4.530559 4.432133 9.473663 5.616483 48 H 3.445006 5.740425 5.429895 10.267578 6.549756 21 22 23 24 25 21 C 0.000000 22 C 1.387851 0.000000 23 C 2.418424 1.405410 0.000000 24 C 2.791985 2.428413 1.404365 0.000000 25 C 2.418093 2.793607 2.419363 1.388904 0.000000 26 C 8.053397 9.093452 9.050421 7.938197 6.728637 27 C 8.746470 9.653697 9.412352 8.188792 7.105326 28 C 10.132990 11.042150 10.780616 9.538675 8.478124 29 C 10.876585 11.885675 11.752869 10.567462 9.425470 30 C 10.335819 11.444375 11.474106 10.382770 9.152358 31 C 8.972066 10.103467 10.190848 9.148209 7.886361 32 H 7.819368 8.237810 7.930962 7.149271 6.672031 33 H 9.067355 10.011308 10.040554 9.114864 8.073389 34 H 5.147321 6.026351 5.858926 4.729663 3.551886 35 H 6.821733 8.091129 8.418672 7.551566 6.174777 36 H 2.940668 4.265419 5.291262 5.296848 4.296525 37 H 1.084988 2.136062 3.396137 3.876672 3.405986 38 H 2.150654 1.084558 2.158690 3.409985 3.878124 39 H 3.876544 3.410288 2.157916 1.084572 2.150679 40 H 3.398980 3.877126 3.402131 2.146373 1.083535 41 H 8.321551 9.113831 8.739583 7.463319 6.481965 42 H 11.955587 12.953936 12.793747 11.589296 10.468914 43 H 11.048703 12.209845 12.324903 11.281487 10.018349 44 H 7.057905 8.209201 8.518812 7.736560 6.506053 45 H 5.378745 6.472794 6.765326 6.036514 4.849259 46 H 6.473648 7.458854 7.334851 6.168099 4.937702 47 H 6.824253 7.978688 8.128509 7.150590 5.837208 48 H 7.862496 8.963223 8.959797 7.836850 6.554553 26 27 28 29 30 26 C 0.000000 27 C 1.398015 0.000000 28 C 2.413123 1.389583 0.000000 29 C 2.832463 2.435901 1.389670 0.000000 30 C 2.450530 2.795528 2.389645 1.394595 0.000000 31 C 1.398310 2.385184 2.727760 2.398787 1.387528 32 H 5.620268 5.567337 6.388457 7.178812 7.221090 33 H 3.040624 3.466040 3.847786 3.886341 3.500842 34 H 3.210667 3.628430 5.017607 5.901209 5.656777 35 H 2.762380 4.047528 5.005102 5.057923 4.099031 36 H 7.316723 8.354069 9.642490 10.054100 9.216801 37 H 8.355903 9.187948 10.558271 11.186683 10.522240 38 H 10.071168 10.675706 12.064580 12.877512 12.390429 39 H 8.159769 8.226365 9.525953 10.649226 10.605974 40 H 5.910002 6.172586 7.526205 8.524432 8.342855 41 H 2.150388 1.081446 2.149046 3.409475 3.876812 42 H 3.915784 3.409259 2.147490 1.083646 2.170148 43 H 3.415441 3.878812 3.389025 2.170953 1.083975 44 H 2.732205 3.971297 4.899583 4.951093 4.021703 45 H 3.465699 4.491203 5.710005 6.127375 5.422471 46 H 3.343180 3.696639 4.802690 5.514924 5.284721 47 H 4.029857 4.761868 5.693902 6.025302 5.464554 48 H 2.683904 3.214898 3.978197 4.307580 3.921185 31 32 33 34 35 31 C 0.000000 32 H 6.492633 0.000000 33 H 3.049427 4.167549 0.000000 34 H 4.450540 4.850342 4.837028 0.000000 35 H 2.823263 7.142407 4.808763 3.540421 0.000000 36 H 7.849942 8.709631 8.575504 5.297410 5.225722 37 H 9.138670 8.305814 9.271298 5.685335 6.839140 38 H 11.035782 9.001394 10.862486 7.051225 8.963116 39 H 9.445796 7.171907 9.363897 5.001746 8.085851 40 H 7.132649 6.299960 7.467524 2.758641 5.626954 41 H 3.373387 5.191970 4.009904 3.191211 4.535812 42 H 3.394534 7.951938 4.647881 6.953998 6.067004 43 H 2.135830 8.022573 4.054552 6.574214 4.564768 44 H 2.790421 5.176847 2.743155 3.623445 2.607484 45 H 4.100563 4.598766 3.821834 2.525775 3.060312 46 H 4.281991 7.318916 6.159946 2.702244 3.063236 47 H 4.464861 8.552560 6.811938 3.962262 2.527500 48 H 3.113932 7.835778 5.677610 3.793915 2.481100 36 37 38 39 40 36 H 0.000000 37 H 2.322101 0.000000 38 H 4.728572 2.462395 0.000000 39 H 6.310819 4.961179 4.304364 0.000000 40 H 4.765314 4.301559 4.961651 2.477493 0.000000 41 H 8.273221 8.874243 10.157919 7.397023 5.503486 42 H 11.118983 12.270279 13.950115 11.631067 9.548979 43 H 9.709966 11.150217 13.123402 11.558809 9.252484 44 H 6.020869 7.076146 9.018189 8.247221 6.063348 45 H 4.815706 5.492032 7.296097 6.603123 4.533828 46 H 5.846098 6.913130 8.486452 6.389350 4.052541 47 H 5.426127 7.016891 8.912460 7.562483 5.170775 48 H 6.740700 8.147175 9.955600 8.096682 5.710772 41 42 43 44 45 41 H 0.000000 42 H 4.290781 0.000000 43 H 4.960187 2.535966 0.000000 44 H 4.460509 5.947414 4.496096 0.000000 45 H 4.572906 7.182575 6.065557 1.774726 0.000000 46 H 3.534553 6.478448 6.118646 4.773211 4.395207 47 H 4.929017 6.948267 6.045424 4.954014 4.848151 48 H 3.565084 5.211920 4.622881 4.450428 4.751928 46 47 48 46 H 0.000000 47 H 1.778709 0.000000 48 H 1.773312 1.774350 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319239 0.0727110 0.0650534 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9596953975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9010716398 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000548 -0.000244 0.000373 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48156955 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008494 -0.000053006 -0.000007587 2 9 0.000019546 0.000039006 0.000019267 3 9 -0.000004626 -0.000001767 0.000001115 4 8 0.000038612 0.000082161 0.000061632 5 7 -0.000044226 0.000090040 0.000048315 6 7 0.000015803 -0.000034941 -0.000033910 7 7 0.000005900 -0.000007238 -0.000019721 8 7 0.000020234 0.000041186 0.000008370 9 7 -0.015860978 0.009282505 -0.014474143 10 6 -0.000005134 -0.000000613 0.000018232 11 6 -0.000024959 -0.000016727 0.000014532 12 6 -0.000032309 -0.000036176 0.000026915 13 6 0.000011676 -0.000029868 -0.000043223 14 6 -0.000038119 -0.000061941 0.000021908 15 6 -0.000027093 0.000029056 0.000032796 16 6 -0.000019171 0.000010283 0.000014943 17 6 -0.000025379 -0.000000952 -0.000013710 18 6 0.000001737 -0.000060852 0.000002106 19 6 0.015513523 -0.009064655 0.014171990 20 6 -0.000021733 0.000038787 -0.000045737 21 6 0.000018219 -0.000030022 0.000051087 22 6 -0.000238677 0.000111042 0.000095365 23 6 0.000452462 -0.000298139 0.000398865 24 6 0.000019387 -0.000013354 -0.000288031 25 6 0.000095004 0.000044444 0.000040035 26 6 -0.000014413 -0.000000130 -0.000002607 27 6 -0.000008058 0.000005206 0.000026166 28 6 0.000005007 -0.000020496 -0.000015364 29 6 0.000002637 0.000042947 0.000013561 30 6 -0.000015174 -0.000001592 0.000023853 31 6 0.000000019 -0.000028488 -0.000017384 32 1 0.000005829 -0.000002565 -0.000011977 33 1 0.000016007 0.000019640 -0.000002696 34 1 -0.000045346 -0.000084710 -0.000047842 35 1 0.000044657 0.000048239 -0.000040738 36 1 0.000013253 0.000049963 0.000021661 37 1 0.000001931 -0.000026709 0.000020160 38 1 0.000008379 0.000001831 -0.000009225 39 1 -0.000003483 0.000006057 0.000015704 40 1 0.000001094 -0.000028790 0.000001434 41 1 0.000023071 0.000026735 -0.000003642 42 1 -0.000005234 -0.000033052 -0.000012831 43 1 0.000009667 0.000001280 -0.000014878 44 1 -0.000007344 -0.000028077 -0.000040063 45 1 0.000063307 0.000022572 0.000015004 46 1 0.000005961 -0.000001142 -0.000022019 47 1 0.000012007 -0.000017057 0.000005036 48 1 0.000008032 -0.000009924 -0.000002724 ------------------------------------------------------------------- Cartesian Forces: Max 0.015860978 RMS 0.002728007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023392998 RMS 0.001451342 Search for a local minimum. Step number 105 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312450 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31673 -0.00001 0.00000 -0.00002 -0.00002 3.31672 R2 3.26921 -0.00002 0.00000 -0.00004 -0.00004 3.26917 R3 2.58088 0.00000 0.00000 0.00001 0.00001 2.58089 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54677 R5 2.66332 -0.00000 0.00000 -0.00000 -0.00000 2.66332 R6 1.84277 -0.00001 0.00000 -0.00001 -0.00001 1.84276 R7 2.57166 0.00000 0.00000 0.00000 0.00000 2.57166 R8 2.55914 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R9 2.73517 -0.00000 0.00000 -0.00000 -0.00000 2.73517 R10 2.50383 -0.00000 0.00000 -0.00000 -0.00000 2.50383 R11 2.57873 0.00000 0.00000 0.00000 0.00000 2.57873 R12 2.49805 -0.00000 0.00000 -0.00000 -0.00000 2.49804 R13 2.46454 -0.00000 0.00000 -0.00001 -0.00001 2.46453 R14 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94972 0.00001 0.00000 0.00002 0.00002 2.94974 R19 2.06195 -0.00000 0.00000 -0.00000 -0.00000 2.06195 R20 2.06028 -0.00000 0.00000 -0.00000 -0.00000 2.06028 R21 2.97270 0.00001 0.00000 0.00002 0.00002 2.97272 R22 2.88793 -0.00001 0.00000 -0.00001 -0.00001 2.88792 R23 2.91137 -0.00001 0.00000 -0.00002 -0.00002 2.91135 R24 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R25 2.06484 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59521 0.00001 0.00000 0.00002 0.00002 2.59523 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04053 R31 2.78240 -0.00003 0.00000 -0.00007 -0.00007 2.78233 R32 2.70784 -0.00051 0.00000 -0.00109 -0.00109 2.70675 R33 2.65621 0.00007 0.00000 0.00015 0.00015 2.65635 R34 2.65549 0.00006 0.00000 0.00014 0.00014 2.65563 R35 2.62266 -0.00007 0.00000 -0.00015 -0.00015 2.62251 R36 2.05033 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R37 2.65584 0.00020 0.00000 0.00043 0.00043 2.65627 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04949 R39 2.65387 0.00020 0.00000 0.00043 0.00043 2.65429 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04758 -0.00000 0.00000 -0.00001 -0.00001 2.04758 R43 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64186 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62205 -0.00000 0.00000 -0.00000 -0.00000 2.62204 R51 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00001 0.00000 0.00001 0.00001 1.55633 A2 1.86847 0.00000 0.00000 0.00001 0.00001 1.86848 A3 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A4 2.10182 -0.00002 0.00000 -0.00003 -0.00003 2.10179 A5 2.26506 0.00001 0.00000 0.00003 0.00003 2.26509 A6 1.78297 0.00000 0.00000 0.00000 0.00000 1.78297 A7 1.78655 0.00000 0.00000 0.00001 0.00001 1.78656 A8 1.96721 -0.00001 0.00000 -0.00002 -0.00002 1.96719 A9 2.01418 -0.00000 0.00000 -0.00001 -0.00001 2.01418 A10 2.12099 0.00001 0.00000 0.00002 0.00002 2.12101 A11 2.14799 -0.00001 0.00000 -0.00001 -0.00001 2.14797 A12 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A13 2.14213 0.00003 0.00000 0.00006 0.00006 2.14218 A14 2.21217 -0.00002 0.00000 -0.00005 -0.00005 2.21212 A15 1.95466 -0.00001 0.00000 -0.00003 -0.00003 1.95464 A16 1.90962 0.00001 0.00000 0.00003 0.00003 1.90964 A17 1.85686 -0.00002 0.00000 -0.00004 -0.00004 1.85682 A18 1.92442 -0.00002 0.00000 -0.00004 -0.00004 1.92439 A19 1.91595 0.00002 0.00000 0.00004 0.00004 1.91599 A20 1.90055 0.00002 0.00000 0.00004 0.00004 1.90059 A21 1.91850 -0.00000 0.00000 -0.00000 -0.00000 1.91849 A22 1.92480 -0.00000 0.00000 -0.00001 -0.00001 1.92479 A23 1.86747 0.00001 0.00000 0.00002 0.00002 1.86749 A24 1.91652 0.00000 0.00000 0.00001 0.00001 1.91653 A25 1.90664 0.00001 0.00000 0.00001 0.00001 1.90665 A26 1.92931 -0.00001 0.00000 -0.00003 -0.00003 1.92928 A27 1.93797 0.00000 0.00000 0.00001 0.00001 1.93798 A28 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A29 1.88546 -0.00002 0.00000 -0.00005 -0.00005 1.88541 A30 1.91510 0.00000 0.00000 0.00001 0.00001 1.91510 A31 1.90612 0.00001 0.00000 0.00002 0.00002 1.90614 A32 1.89218 0.00001 0.00000 0.00002 0.00002 1.89220 A33 1.91506 0.00001 0.00000 0.00003 0.00003 1.91509 A34 1.93005 0.00001 0.00000 0.00003 0.00003 1.93008 A35 1.92706 0.00001 0.00000 0.00002 0.00002 1.92708 A36 1.90228 -0.00001 0.00000 -0.00003 -0.00003 1.90225 A37 1.89459 -0.00002 0.00000 -0.00004 -0.00004 1.89455 A38 1.89417 -0.00000 0.00000 -0.00001 -0.00001 1.89416 A39 1.98097 0.00000 0.00000 0.00001 0.00001 1.98098 A40 2.13881 -0.00000 0.00000 -0.00001 -0.00001 2.13881 A41 2.16337 -0.00000 0.00000 -0.00000 -0.00000 2.16337 A42 1.93153 -0.00001 0.00000 -0.00002 -0.00002 1.93151 A43 2.11030 0.00001 0.00000 0.00001 0.00001 2.11031 A44 2.24101 0.00000 0.00000 0.00000 0.00000 2.24101 A45 1.98866 0.00001 0.00000 0.00002 0.00002 1.98867 A46 2.08397 -0.00001 0.00000 -0.00002 -0.00002 2.08395 A47 2.21050 0.00000 0.00000 0.00000 0.00000 2.21050 A48 2.11818 -0.00002 0.00000 -0.00005 -0.00005 2.11812 A49 2.09338 -0.00002 0.00000 -0.00004 -0.00004 2.09335 A50 2.07163 0.00004 0.00000 0.00009 0.00009 2.07172 A51 2.11028 0.00001 0.00000 0.00003 0.00003 2.11030 A52 2.09601 0.00002 0.00000 0.00004 0.00004 2.09605 A53 2.07670 -0.00003 0.00000 -0.00007 -0.00007 2.07664 A54 2.09350 -0.00004 0.00000 -0.00008 -0.00008 2.09342 A55 2.10120 0.00002 0.00000 0.00005 0.00005 2.10125 A56 2.08844 0.00001 0.00000 0.00003 0.00003 2.08847 A57 2.09617 -0.00001 0.00000 -0.00003 -0.00003 2.09615 A58 2.09960 0.00001 0.00000 0.00001 0.00001 2.09962 A59 2.08741 0.00001 0.00000 0.00001 0.00001 2.08742 A60 2.09484 -0.00004 0.00000 -0.00009 -0.00009 2.09475 A61 2.08869 0.00001 0.00000 0.00002 0.00002 2.08871 A62 2.09966 0.00003 0.00000 0.00007 0.00007 2.09972 A63 2.10866 0.00002 0.00000 0.00003 0.00003 2.10870 A64 2.08054 0.00001 0.00000 0.00001 0.00001 2.08055 A65 2.09397 -0.00002 0.00000 -0.00005 -0.00005 2.09392 A66 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A67 2.13475 0.00000 0.00000 0.00000 0.00000 2.13475 A68 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 A69 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A70 2.08994 0.00002 0.00000 0.00004 0.00004 2.08998 A71 2.10023 -0.00002 0.00000 -0.00004 -0.00004 2.10020 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09452 -0.00001 0.00000 -0.00003 -0.00003 2.09450 A77 2.12489 0.00001 0.00000 0.00002 0.00002 2.12491 A78 2.07925 -0.00000 0.00000 -0.00001 -0.00001 2.07924 A79 2.12579 -0.00002 0.00000 -0.00003 -0.00003 2.12575 A80 2.07815 0.00002 0.00000 0.00004 0.00004 2.07819 A81 2.08228 -0.00000 0.00000 -0.00001 -0.00001 2.08227 A82 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 A83 2.15019 0.00000 0.00000 0.00001 0.00001 2.15020 A84 3.13949 0.00001 0.00000 0.00003 0.00003 3.13951 A85 3.14463 0.00000 0.00000 0.00000 0.00000 3.14463 D1 -0.00076 0.00001 0.00000 0.00003 0.00003 -0.00073 D2 3.13297 0.00002 0.00000 0.00004 0.00004 3.13301 D3 0.00798 -0.00002 0.00000 -0.00004 -0.00004 0.00794 D4 -3.10764 -0.00003 0.00000 -0.00007 -0.00007 -3.10771 D5 1.16039 0.00006 0.00000 0.00013 0.00013 1.16052 D6 -0.95517 0.00006 0.00000 0.00012 0.00012 -0.95505 D7 -3.05436 0.00007 0.00000 0.00015 0.00015 -3.05421 D8 0.01076 0.00000 0.00000 0.00000 0.00000 0.01076 D9 3.06328 -0.00002 0.00000 -0.00005 -0.00005 3.06323 D10 -0.01316 0.00000 0.00000 0.00001 0.00001 -0.01315 D11 3.12865 -0.00001 0.00000 -0.00001 -0.00001 3.12864 D12 -3.05479 0.00003 0.00000 0.00007 0.00007 -3.05472 D13 0.08703 0.00002 0.00000 0.00005 0.00005 0.08708 D14 -1.59165 0.00003 0.00000 0.00006 0.00006 -1.59159 D15 2.55227 0.00005 0.00000 0.00011 0.00011 2.55238 D16 0.50176 0.00004 0.00000 0.00008 0.00008 0.50184 D17 1.44066 -0.00000 0.00000 -0.00000 -0.00000 1.44065 D18 -0.69860 0.00002 0.00000 0.00005 0.00005 -0.69856 D19 -2.74911 0.00000 0.00000 0.00001 0.00001 -2.74910 D20 -0.00534 -0.00000 0.00000 -0.00001 -0.00001 -0.00535 D21 3.12861 0.00001 0.00000 0.00002 0.00002 3.12864 D22 -0.00218 0.00001 0.00000 0.00001 0.00001 -0.00217 D23 -3.13600 -0.00001 0.00000 -0.00002 -0.00002 -3.13602 D24 0.00909 -0.00000 0.00000 -0.00001 -0.00001 0.00908 D25 -3.13274 0.00001 0.00000 0.00001 0.00001 -3.13273 D26 -0.00672 -0.00000 0.00000 -0.00001 -0.00001 -0.00672 D27 -3.14032 -0.00001 0.00000 -0.00002 -0.00002 -3.14034 D28 0.01323 -0.00001 0.00000 -0.00003 -0.00003 0.01320 D29 -3.13928 0.00000 0.00000 0.00001 0.00001 -3.13928 D30 0.89949 0.00002 0.00000 0.00005 0.00005 0.89954 D31 3.02001 0.00002 0.00000 0.00004 0.00004 3.02005 D32 -1.14465 0.00001 0.00000 0.00002 0.00002 -1.14462 D33 3.03031 0.00002 0.00000 0.00004 0.00004 3.03035 D34 -1.13235 0.00001 0.00000 0.00003 0.00003 -1.13232 D35 0.98617 0.00000 0.00000 0.00001 0.00001 0.98618 D36 -1.15904 0.00004 0.00000 0.00009 0.00009 -1.15894 D37 0.96149 0.00004 0.00000 0.00008 0.00008 0.96157 D38 3.08001 0.00003 0.00000 0.00006 0.00006 3.08008 D39 -1.01901 0.00002 0.00000 0.00003 0.00003 -1.01897 D40 1.10857 0.00002 0.00000 0.00005 0.00005 1.10862 D41 -3.10875 0.00002 0.00000 0.00004 0.00004 -3.10871 D42 -3.13575 0.00002 0.00000 0.00004 0.00004 -3.13571 D43 -1.00817 0.00002 0.00000 0.00005 0.00005 -1.00812 D44 1.05770 0.00002 0.00000 0.00004 0.00004 1.05774 D45 1.04257 0.00001 0.00000 0.00003 0.00003 1.04260 D46 -3.11304 0.00002 0.00000 0.00004 0.00004 -3.11300 D47 -1.04717 0.00002 0.00000 0.00004 0.00004 -1.04713 D48 -0.03616 0.00001 0.00000 0.00002 0.00002 -0.03613 D49 -3.14057 0.00000 0.00000 0.00001 0.00001 -3.14056 D50 2.03997 0.00002 0.00000 0.00003 0.00003 2.04000 D51 -1.06444 0.00001 0.00000 0.00002 0.00002 -1.06442 D52 -2.13246 0.00002 0.00000 0.00004 0.00004 -2.13243 D53 1.04631 0.00001 0.00000 0.00003 0.00003 1.04634 D54 0.99894 -0.00000 0.00000 -0.00000 -0.00000 0.99894 D55 3.09792 -0.00000 0.00000 -0.00000 -0.00000 3.09792 D56 -1.08863 0.00001 0.00000 0.00002 0.00002 -1.08861 D57 -1.13504 -0.00000 0.00000 -0.00001 -0.00001 -1.13505 D58 0.96393 -0.00000 0.00000 -0.00001 -0.00001 0.96392 D59 3.06057 0.00001 0.00000 0.00001 0.00001 3.06058 D60 3.07632 -0.00002 0.00000 -0.00005 -0.00005 3.07627 D61 -1.10789 -0.00002 0.00000 -0.00005 -0.00005 -1.10794 D62 0.98874 -0.00001 0.00000 -0.00003 -0.00003 0.98872 D63 2.35311 0.00001 0.00000 0.00002 0.00002 2.35313 D64 -0.79717 0.00001 0.00000 0.00003 0.00003 -0.79714 D65 -1.78905 0.00001 0.00000 0.00003 0.00003 -1.78902 D66 1.34386 0.00002 0.00000 0.00004 0.00004 1.34390 D67 0.29136 0.00003 0.00000 0.00007 0.00007 0.29143 D68 -2.85892 0.00004 0.00000 0.00008 0.00008 -2.85884 D69 -0.01351 0.00002 0.00000 0.00005 0.00005 -0.01346 D70 3.13994 0.00001 0.00000 0.00001 0.00001 3.13995 D71 3.09965 0.00004 0.00000 0.00008 0.00008 3.09973 D72 -0.03009 0.00002 0.00000 0.00005 0.00005 -0.03005 D73 2.87452 0.00002 0.00000 0.00004 0.00004 2.87456 D74 -0.26726 0.00001 0.00000 0.00002 0.00002 -0.26724 D75 -0.27951 0.00004 0.00000 0.00008 0.00008 -0.27944 D76 2.86190 0.00003 0.00000 0.00006 0.00006 2.86196 D77 3.12891 -0.00001 0.00000 -0.00001 -0.00001 3.12890 D78 -0.03437 0.00000 0.00000 0.00000 0.00000 -0.03437 D79 -0.01250 0.00000 0.00000 0.00001 0.00001 -0.01249 D80 3.10740 0.00001 0.00000 0.00002 0.00002 3.10742 D81 -3.13256 0.00002 0.00000 0.00004 0.00004 -3.13253 D82 0.00354 -0.00001 0.00000 -0.00001 -0.00001 0.00353 D83 0.00885 0.00001 0.00000 0.00002 0.00002 0.00887 D84 -3.13823 -0.00001 0.00000 -0.00003 -0.00003 -3.13826 D85 0.00695 -0.00001 0.00000 -0.00002 -0.00002 0.00693 D86 3.13825 -0.00001 0.00000 -0.00001 -0.00001 3.13824 D87 -3.11319 -0.00002 0.00000 -0.00003 -0.00003 -3.11323 D88 0.01811 -0.00001 0.00000 -0.00002 -0.00002 0.01808 D89 3.14145 -0.00000 0.00000 -0.00001 -0.00001 3.14145 D90 0.00241 0.00001 0.00000 0.00001 0.00001 0.00242 D91 0.01008 -0.00001 0.00000 -0.00002 -0.00002 0.01006 D92 -3.12897 0.00000 0.00000 0.00000 0.00000 -3.12897 D93 3.13814 0.00002 0.00000 0.00003 0.00003 3.13818 D94 -0.00111 0.00001 0.00000 0.00001 0.00001 -0.00110 D95 -0.00600 0.00001 0.00000 0.00001 0.00001 -0.00599 D96 3.13793 -0.00000 0.00000 -0.00001 -0.00001 3.13792 D97 0.00029 -0.00001 0.00000 -0.00003 -0.00003 0.00026 D98 -3.13577 0.00001 0.00000 0.00002 0.00002 -3.13575 D99 3.13953 -0.00000 0.00000 -0.00001 -0.00001 3.13952 D100 0.00347 0.00002 0.00000 0.00004 0.00004 0.00351 D101 -3.10648 -0.00003 0.00000 -0.00007 -0.00007 -3.10655 D102 0.02257 -0.00002 0.00000 -0.00005 -0.00005 0.02253 D103 -0.00018 -0.00003 0.00000 -0.00006 -0.00006 -0.00023 D104 3.12888 -0.00002 0.00000 -0.00004 -0.00004 3.12884 D105 -0.02804 0.00004 0.00000 0.00008 0.00008 -0.02795 D106 3.10397 0.00002 0.00000 0.00005 0.00005 3.10402 D107 -3.13368 0.00003 0.00000 0.00007 0.00007 -3.13361 D108 -0.00168 0.00002 0.00000 0.00004 0.00004 -0.00164 D109 3.14153 0.00002 0.00000 0.00004 0.00004 3.14157 D110 0.00195 0.00002 0.00000 0.00003 0.00003 0.00198 D111 0.01256 0.00001 0.00000 0.00002 0.00002 0.01257 D112 -3.12703 0.00001 0.00000 0.00001 0.00001 -3.12701 D113 -3.14143 0.00000 0.00000 0.00001 0.00001 -3.14143 D114 -0.00236 0.00001 0.00000 0.00002 0.00002 -0.00234 D115 -0.00185 0.00001 0.00000 0.00001 0.00001 -0.00184 D116 3.13722 0.00001 0.00000 0.00003 0.00003 3.13725 D117 0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 D118 3.14154 -0.00001 0.00000 -0.00002 -0.00002 3.14152 D119 -3.13902 -0.00002 0.00000 -0.00004 -0.00004 -3.13906 D120 0.00251 -0.00002 0.00000 -0.00003 -0.00003 0.00248 D121 3.13394 -0.00001 0.00000 -0.00003 -0.00003 3.13391 D122 0.00177 0.00000 0.00000 0.00000 0.00000 0.00178 D123 -0.00759 -0.00002 0.00000 -0.00004 -0.00004 -0.00763 D124 -3.13976 -0.00000 0.00000 -0.00001 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032676 0.000006 NO RMS Displacement 0.003124 0.000004 NO Predicted change in Energy=-5.661332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.011465 7.924745 6.660555 2 9 0 -2.053312 10.788454 2.832048 3 9 0 2.378062 9.531526 -0.063910 4 8 0 1.079703 8.397299 4.427165 5 7 0 1.116245 11.145832 5.106751 6 7 0 2.107806 10.853430 5.991773 7 7 0 2.786604 12.452803 4.525405 8 7 0 -0.511541 7.354366 6.481686 9 7 0 3.780923 4.327822 12.019664 10 6 0 3.079208 11.665196 5.600677 11 6 0 1.547375 12.092305 4.239413 12 6 0 -0.122170 10.396765 5.119747 13 6 0 -0.071066 9.166146 4.160847 14 6 0 -1.365772 8.292007 4.345889 15 6 0 -1.340746 7.063057 3.417148 16 6 0 -1.495589 7.843862 5.779610 17 6 0 -2.216547 7.249119 8.040569 18 6 0 -0.890117 7.017238 7.770624 19 6 0 3.002837 4.783046 11.310037 20 6 0 0.108969 6.452807 8.693148 21 6 0 -0.126352 6.390856 10.077606 22 6 0 0.815654 5.843247 10.937059 23 6 0 2.028139 5.348777 10.425989 24 6 0 2.277976 5.416048 9.045433 25 6 0 1.327127 5.962058 8.193025 26 6 0 0.043205 9.656369 2.717906 27 6 0 1.171483 9.352073 1.950549 28 6 0 1.279942 9.839916 0.653941 29 6 0 0.299765 10.634966 0.072277 30 6 0 -0.831076 10.946344 0.826690 31 6 0 -0.936363 10.455390 2.120176 32 1 0 4.030847 11.695824 6.112817 33 1 0 0.931741 12.473978 3.437308 34 1 0 0.970136 8.017842 5.318747 35 1 0 -2.230686 8.912182 4.098436 36 1 0 -2.762564 7.041059 8.948614 37 1 0 -1.045441 6.792067 10.491724 38 1 0 0.626681 5.802531 12.004238 39 1 0 3.214543 5.037998 8.650223 40 1 0 1.518390 6.008620 7.127524 41 1 0 1.961359 8.747042 2.374292 42 1 0 0.426813 10.997502 -0.940992 43 1 0 -1.630501 11.561743 0.430198 44 1 0 -0.947471 11.055631 4.845237 45 1 0 -0.266537 10.058882 6.146220 46 1 0 -0.443879 6.472021 3.612167 47 1 0 -2.222006 6.437715 3.583228 48 1 0 -1.329695 7.376504 2.370479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876101 0.000000 3 F 8.766252 5.440912 0.000000 4 O 4.684975 4.251801 4.810610 0.000000 5 N 5.461473 3.917663 5.561825 2.831537 0.000000 6 N 5.935605 5.225227 6.204173 3.088296 1.360866 7 N 7.660273 5.390947 5.455509 4.401168 2.199145 8 N 2.570398 5.243079 7.478947 2.800146 4.349177 9 N 9.369869 12.656634 13.230999 9.027916 10.068473 10 C 7.225691 5.897182 6.093579 4.006782 2.089720 11 C 6.634267 4.079908 5.076044 3.729214 1.354238 12 C 4.102803 3.019321 5.819803 2.433522 1.447391 13 C 4.054079 2.885636 4.896969 1.409369 2.494714 14 C 2.863715 2.999447 5.915998 2.449090 3.857932 15 C 3.748799 3.837796 5.660445 2.942603 5.055750 16 C 1.755131 4.203546 7.211110 2.961001 4.263498 17 C 1.729972 6.299384 9.591788 5.023969 5.907551 18 C 2.560456 6.321759 8.853393 4.118674 5.307258 19 C 8.225556 11.554474 12.341194 8.008444 9.084328 20 C 4.004390 7.604327 9.555802 4.787690 5.991772 21 C 4.727888 8.691960 10.908081 6.116196 6.990224 22 C 6.104748 9.918531 11.707512 6.997972 7.886713 23 C 6.797919 10.193933 11.298487 6.795505 7.920333 24 C 6.321343 9.285955 9.996364 5.626021 7.049344 25 C 5.002397 7.966276 9.056630 4.491472 6.036644 26 C 5.279584 2.385379 3.633957 2.362446 3.012722 27 C 6.458984 3.638617 2.355012 2.655870 3.630735 28 C 7.626497 4.093221 1.347695 4.044559 4.643245 29 C 7.855886 3.629996 2.356999 4.957873 5.125774 30 C 6.922293 2.353773 3.618487 4.807508 4.706461 31 C 5.596897 1.365749 4.075435 3.690861 3.689110 32 H 8.007197 6.971640 6.750395 4.736131 3.132023 33 H 6.828888 3.481074 4.796707 4.197740 2.141274 34 H 4.202649 4.795958 5.765977 0.975146 3.138568 35 H 2.854664 2.270594 6.240935 3.366280 4.148233 36 H 2.465373 7.208217 10.670242 6.086534 6.830390 37 H 4.452647 8.698136 11.430067 6.623585 7.254384 38 H 6.804031 10.778259 12.751978 8.021850 8.738756 39 H 7.145296 9.729810 9.840102 5.803159 7.366456 40 H 4.940565 7.352210 8.053982 3.631828 5.534997 41 H 6.616434 4.527085 2.594973 2.261399 3.732927 42 H 8.890844 4.520017 2.593402 6.000370 6.088721 43 H 7.345214 2.558442 4.520453 5.773617 5.439461 44 H 4.166281 2.312401 6.122237 3.369116 2.082174 45 H 3.514784 3.835177 6.770357 2.743788 2.043047 46 H 4.242119 4.672308 5.553149 2.586933 5.149007 47 H 3.507769 4.418332 6.635805 3.931092 5.969204 48 H 4.640439 3.518249 4.931311 3.328239 5.260954 6 7 8 9 10 6 N 0.000000 7 N 2.273543 0.000000 8 N 4.398232 6.379566 0.000000 9 N 9.039821 11.098104 7.632459 0.000000 10 C 1.324969 1.364607 5.679165 9.774091 0.000000 11 C 2.218030 1.321908 5.631606 11.216427 2.093317 12 C 2.437574 3.611303 3.355991 9.983740 3.476929 13 C 3.308580 4.370503 2.977055 10.000411 4.271135 14 C 4.619045 5.881045 2.484051 10.054355 5.719332 15 C 5.734818 6.878417 3.188077 10.378646 6.744145 16 C 4.699678 6.415025 1.304173 8.896202 5.963504 17 C 5.990714 8.029087 2.312626 7.767678 7.314358 18 C 5.183457 7.320867 1.385040 6.863375 6.485964 19 C 8.120010 10.242224 6.501962 1.147266 8.942405 20 C 5.536991 7.780731 2.467469 5.391152 6.749422 21 C 6.449811 8.721207 3.742641 4.826438 7.624773 22 C 7.157335 9.417016 4.888279 3.501624 8.215579 23 C 7.068933 9.266032 5.101949 2.579614 8.017825 24 C 6.238503 8.378859 4.255734 3.505587 7.180541 25 C 5.420378 7.596795 2.871916 4.830633 6.505063 26 C 4.051387 4.314317 4.446684 11.352826 4.643605 27 C 4.411606 4.342007 5.230163 11.551596 4.723706 28 C 5.495909 4.907692 6.584070 12.877024 5.571284 29 C 6.193317 5.414726 7.245762 13.951294 6.272949 30 C 5.943378 5.388648 6.706965 13.797030 6.212731 31 C 4.941119 4.861612 5.368387 12.561836 5.449984 32 H 2.102942 2.154306 6.294252 9.446733 1.081130 33 H 3.245704 2.150563 6.128762 12.171053 3.153714 34 H 3.128549 4.857760 1.996996 8.149789 4.222661 35 H 5.116218 6.155607 3.325978 10.949962 6.166911 36 H 6.855479 8.924407 3.354252 7.720767 8.168087 37 H 6.832804 9.073339 4.084316 5.630355 8.042541 38 H 7.990936 10.238376 5.848275 3.481990 9.021714 39 H 6.489335 8.495681 4.894059 3.489738 7.296424 40 H 5.010941 7.064481 2.519674 5.645987 6.063355 41 H 4.188614 4.363597 4.992541 10.764456 4.491634 42 H 7.135106 6.129275 8.321604 14.957049 7.090449 43 H 6.738528 6.088967 7.454837 14.694517 6.994706 44 H 3.269579 3.999713 4.070302 10.912999 4.142029 45 H 2.508519 4.204709 2.736233 9.150100 3.751250 46 H 5.600926 6.858555 3.002874 9.650521 6.582962 47 H 6.636784 7.883854 3.488123 10.566942 7.713594 48 H 6.084340 6.881601 4.191883 11.336651 6.947337 11 12 13 14 15 11 C 0.000000 12 C 2.537169 0.000000 13 C 3.344836 1.560937 0.000000 14 C 4.789575 2.564256 1.573094 0.000000 15 C 5.857533 3.936671 2.566741 1.540618 0.000000 16 C 5.448036 2.973047 2.529445 1.507727 2.492962 17 C 7.216117 4.777582 4.830147 3.932187 4.709317 18 C 6.645835 4.363266 4.280086 3.685117 4.376976 19 C 10.273137 8.921838 8.931481 8.938506 9.293162 20 C 7.328622 5.327046 5.285487 4.945318 5.505475 21 C 8.330208 6.373985 6.535543 6.164666 6.803551 22 C 9.189374 7.446822 7.599011 7.361967 7.917516 23 C 9.164061 7.632968 7.630921 7.559685 7.963164 24 C 8.258571 6.780800 6.590934 6.605584 6.890963 25 C 7.297909 5.586781 5.336627 5.242215 5.580211 26 C 3.242112 2.518804 1.528220 2.548927 3.021511 27 C 3.590134 3.578930 2.542423 3.646788 3.701595 28 C 4.242686 4.713748 3.818059 4.798573 4.713201 29 C 4.587526 5.070673 4.360201 5.150460 5.161199 30 C 4.314734 4.385764 3.855298 4.440289 4.695759 31 C 3.652343 3.108661 2.564220 3.133435 3.654255 32 H 3.135996 4.463328 5.199534 6.620537 7.588358 33 H 1.080765 2.873351 3.531414 4.857260 5.868788 34 H 4.254341 2.625264 1.934796 2.545208 3.141317 35 H 4.940323 2.773608 2.175397 1.092670 2.162269 36 H 8.140469 5.735213 5.889216 4.970007 5.711319 37 H 8.596895 6.534861 6.831227 6.334329 7.085920 38 H 10.035010 8.310474 8.562683 8.295641 8.899315 39 H 8.485159 7.232862 6.927577 7.077792 7.227489 40 H 6.734482 5.096903 4.614923 4.611913 4.801395 41 H 3.852382 3.821022 2.738281 3.894106 3.850618 42 H 5.412103 6.115132 5.443392 6.203562 6.131681 43 H 4.989039 5.062026 4.699836 5.108218 5.407772 44 H 2.768749 1.091138 2.192402 2.839356 4.258491 45 H 3.325808 1.090254 2.185611 2.751610 4.192461 46 H 5.995508 4.216623 2.774590 2.168083 1.091662 47 H 6.827386 4.737539 3.522005 2.180180 1.093277 48 H 5.831742 4.258939 2.827080 2.177542 1.092651 16 17 18 19 20 16 C 0.000000 17 C 2.446515 0.000000 18 C 2.239205 1.373337 0.000000 19 C 7.758224 6.634221 5.716130 0.000000 20 C 3.605322 2.543225 1.472347 4.243899 0.000000 21 C 4.739072 3.042211 2.509553 3.727701 1.405680 22 C 5.995297 4.422710 3.783414 2.459046 2.430248 23 C 6.342786 5.226746 4.283799 1.432351 2.811553 24 C 5.549745 4.956877 3.771705 2.460598 2.429725 25 C 4.163350 3.773246 2.491585 3.730125 1.405299 26 C 3.876480 6.263551 5.776336 10.311809 6.780166 27 C 4.904047 7.279389 6.601130 10.574964 7.416018 28 C 6.161192 8.573210 7.957628 11.920262 8.801848 29 C 6.602061 9.016067 8.588849 12.955261 9.583646 30 C 5.882039 8.223688 7.978695 12.750909 9.108058 31 C 4.530371 6.853473 6.614422 11.495490 7.766424 32 H 6.744637 7.906917 6.989519 8.709443 7.037646 33 H 5.728549 7.642047 7.202278 11.199095 8.034632 34 H 2.514451 4.260774 3.236271 7.105725 3.818052 35 H 2.123210 4.278598 4.344296 9.820729 5.712608 36 H 3.506038 1.079801 2.212304 6.626823 2.942279 37 H 4.849013 2.754731 2.734815 4.592859 2.163940 38 H 6.886004 5.087949 4.658291 2.677196 3.413825 39 H 6.188589 5.895546 4.641047 2.680378 3.412934 40 H 3.777441 4.040079 2.689199 4.604239 2.152893 41 H 4.935830 7.197595 6.343779 9.830842 6.973005 42 H 7.668609 10.084948 9.667940 13.976519 10.657014 43 H 6.515907 8.766979 8.665018 13.630459 9.869312 44 H 3.389534 5.129350 4.986963 9.835847 6.091672 45 H 2.559548 3.909714 3.504160 8.073924 4.430759 46 H 2.772337 4.832906 4.217719 8.601726 5.111006 47 H 2.707217 4.530596 4.432162 9.473145 5.616489 48 H 3.445013 5.740440 5.429904 10.267061 6.549741 21 22 23 24 25 21 C 0.000000 22 C 1.387772 0.000000 23 C 2.418497 1.405636 0.000000 24 C 2.792207 2.428813 1.404592 0.000000 25 C 2.418286 2.793822 2.419433 1.388826 0.000000 26 C 8.053415 9.093462 9.050406 7.938017 6.728545 27 C 8.746555 9.653799 9.412402 8.188651 7.105276 28 C 10.133071 11.042257 10.780678 9.538543 8.478077 29 C 10.876610 11.885714 11.752889 10.567305 9.425396 30 C 10.335789 11.444338 11.474075 10.382587 9.152259 31 C 8.972025 10.103407 10.190793 9.148011 7.886248 32 H 7.819497 8.237927 7.930907 7.149012 6.671839 33 H 9.067386 10.011310 10.040529 9.114701 8.073306 34 H 5.147437 6.026455 5.858941 4.729478 3.551783 35 H 6.821714 8.091064 8.418632 7.551408 6.174701 36 H 2.940579 4.265245 5.291246 5.296893 4.296595 37 H 1.084984 2.135944 3.396218 3.876891 3.406172 38 H 2.150604 1.084546 2.158899 3.410377 3.878326 39 H 3.876754 3.410676 2.158120 1.084560 2.150641 40 H 3.399156 3.877337 3.402220 2.146272 1.083532 41 H 8.321730 9.114035 8.739707 7.463235 6.481978 42 H 11.955613 12.953982 12.793772 11.589138 10.468837 43 H 11.048665 12.209790 12.324869 11.281313 10.018259 44 H 7.057765 8.209010 8.518639 7.736281 6.505841 45 H 5.378649 6.472623 6.765134 6.036215 4.849035 46 H 6.473740 7.458943 7.334897 6.167978 4.937691 47 H 6.824288 7.978697 8.128523 7.150477 5.837193 48 H 7.862527 8.963241 8.959796 7.836688 6.554495 26 27 28 29 30 26 C 0.000000 27 C 1.398014 0.000000 28 C 2.413122 1.389584 0.000000 29 C 2.832460 2.435900 1.389671 0.000000 30 C 2.450531 2.795532 2.389650 1.394596 0.000000 31 C 1.398309 2.385182 2.727757 2.398781 1.387526 32 H 5.620150 5.567190 6.388364 7.178755 7.221022 33 H 3.040716 3.466153 3.847942 3.886489 3.500931 34 H 3.210661 3.628426 5.017603 5.901202 5.656772 35 H 2.762292 4.047428 5.004972 5.057778 4.098907 36 H 7.316687 8.354067 9.642461 10.054023 9.216699 37 H 8.355933 9.188039 10.558350 11.186703 10.522207 38 H 10.071170 10.675801 12.064678 12.877538 12.390377 39 H 8.159603 8.226237 9.525839 10.649091 10.605812 40 H 5.909905 6.172528 7.526152 8.524356 8.342759 41 H 2.150410 1.081446 2.149025 3.409461 3.876816 42 H 3.915780 3.409249 2.147475 1.083646 2.170162 43 H 3.415457 3.878816 3.389015 2.170933 1.083974 44 H 2.732198 3.971309 4.899621 4.951132 4.021717 45 H 3.465731 4.491229 5.710050 6.127427 5.422517 46 H 3.343206 3.696629 4.802642 5.514883 5.284729 47 H 4.029851 4.761816 5.693798 6.025199 5.464514 48 H 2.683905 3.214826 3.978078 4.307487 3.921181 31 32 33 34 35 31 C 0.000000 32 H 6.492536 0.000000 33 H 3.049483 4.167533 0.000000 34 H 4.450531 4.850366 4.837193 0.000000 35 H 2.823167 7.142352 4.808786 3.540376 0.000000 36 H 7.849855 8.709709 8.575488 5.297461 5.225727 37 H 9.138635 8.306044 9.271362 5.685488 6.839140 38 H 11.035709 9.001561 10.862484 7.051337 8.963045 39 H 9.445616 7.171570 9.363731 5.001556 8.085702 40 H 7.132538 6.299711 7.467443 2.758483 5.626866 41 H 3.373399 5.191788 4.010009 3.191249 4.535768 42 H 3.394538 7.951914 4.648059 6.953985 6.066852 43 H 2.135854 8.022530 4.054623 6.574226 4.564686 44 H 2.790406 5.176896 2.743248 3.623478 2.607436 45 H 4.100599 4.598718 3.821879 2.525850 3.060428 46 H 4.282032 7.318780 6.160064 2.702113 3.063253 47 H 4.464875 8.552468 6.812039 3.962146 2.527548 48 H 3.113984 7.835625 5.677716 3.793787 2.481114 36 37 38 39 40 36 H 0.000000 37 H 2.322003 0.000000 38 H 4.728400 2.462290 0.000000 39 H 6.310871 4.961385 4.304759 0.000000 40 H 4.765382 4.301728 4.961850 2.477428 0.000000 41 H 8.273303 8.874428 10.158118 7.396944 5.503489 42 H 11.118898 12.270299 13.950149 11.630930 9.548898 43 H 9.709869 11.150175 13.123330 11.558654 9.252398 44 H 6.020719 7.076044 9.017999 8.246950 6.063137 45 H 4.815685 5.492011 7.295940 6.602819 4.533602 46 H 5.846176 6.913220 8.486529 6.389248 4.052528 47 H 5.426195 7.016922 8.912457 7.562388 5.170757 48 H 6.740734 8.147207 9.955606 8.096535 5.710707 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.960192 2.535955 0.000000 44 H 4.460543 5.947477 4.496137 0.000000 45 H 4.572952 7.182641 6.065632 1.774750 0.000000 46 H 3.534576 6.478375 6.118681 4.773211 4.395276 47 H 4.929002 6.948127 6.045422 4.954014 4.848261 48 H 3.565028 5.211793 4.622921 4.450449 4.752018 46 47 48 46 H 0.000000 47 H 1.778693 0.000000 48 H 1.773287 1.774346 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320686 0.0727641 0.0651044 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8386311781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7799930326 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000506 0.000229 -0.000344 Rot= 1.000000 -0.000000 0.000015 0.000014 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48119969 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000864 -0.000033404 -0.000037778 2 9 0.000021112 0.000037958 0.000012802 3 9 0.000003421 -0.000003313 -0.000004368 4 8 0.000045821 0.000089971 0.000045266 5 7 -0.000040277 0.000092664 0.000048495 6 7 0.000016140 -0.000029634 -0.000036661 7 7 0.000013342 -0.000003028 -0.000016643 8 7 0.000009768 0.000048876 0.000013481 9 7 0.027138092 -0.015871202 0.024739280 10 6 -0.000007445 0.000000732 0.000011738 11 6 -0.000021813 -0.000019341 0.000014829 12 6 -0.000033576 -0.000041464 0.000021060 13 6 0.000004511 -0.000043208 -0.000031617 14 6 -0.000035227 -0.000056963 0.000025966 15 6 -0.000023384 0.000026245 0.000023260 16 6 -0.000046723 0.000018954 0.000008694 17 6 0.000015751 -0.000016334 -0.000017681 18 6 -0.000053304 -0.000041039 -0.000011696 19 6 -0.026548532 0.015543596 -0.024194143 20 6 0.000093500 -0.000025007 0.000068076 21 6 -0.000070581 0.000041278 -0.000144537 22 6 0.000400870 -0.000155718 -0.000152699 23 6 -0.000763696 0.000414451 -0.000709750 24 6 -0.000093298 -0.000057016 0.000445256 25 6 -0.000096964 0.000132081 -0.000027591 26 6 -0.000006815 0.000002574 0.000000134 27 6 -0.000006646 0.000005058 0.000018711 28 6 -0.000006204 -0.000016846 -0.000008482 29 6 0.000007700 0.000039315 0.000012256 30 6 -0.000012209 -0.000002288 0.000018109 31 6 -0.000004365 -0.000024333 -0.000012874 32 1 0.000005240 -0.000003161 -0.000009932 33 1 0.000011172 0.000015799 -0.000000608 34 1 -0.000053266 -0.000090832 -0.000031147 35 1 0.000042240 0.000043063 -0.000039036 36 1 0.000016614 0.000047123 0.000016530 37 1 -0.000014374 -0.000014876 -0.000000709 38 1 -0.000004829 0.000003433 0.000018729 39 1 0.000019365 -0.000001157 -0.000003939 40 1 -0.000017476 -0.000018862 -0.000007340 41 1 0.000019418 0.000025157 0.000000993 42 1 -0.000007184 -0.000030676 -0.000012490 43 1 0.000007214 0.000001201 -0.000011351 44 1 -0.000005470 -0.000024167 -0.000035599 45 1 0.000057332 0.000015971 0.000010982 46 1 0.000006352 0.000000615 -0.000017867 47 1 0.000011240 -0.000013215 0.000007870 48 1 0.000006577 -0.000009033 -0.000005981 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138092 RMS 0.004665198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040005120 RMS 0.002481883 Search for a local minimum. Step number 106 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311880 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31672 -0.00003 0.00000 -0.00003 -0.00003 3.31668 R2 3.26917 0.00002 0.00000 0.00002 0.00002 3.26920 R3 2.58089 -0.00000 0.00000 -0.00000 -0.00000 2.58089 R4 2.54677 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66332 -0.00000 0.00000 -0.00000 -0.00000 2.66332 R6 1.84276 0.00001 0.00000 0.00002 0.00002 1.84278 R7 2.57166 -0.00000 0.00000 -0.00000 -0.00000 2.57166 R8 2.55914 -0.00000 0.00000 -0.00000 -0.00000 2.55913 R9 2.73517 0.00001 0.00000 0.00001 0.00001 2.73518 R10 2.50383 -0.00000 0.00000 -0.00000 -0.00000 2.50383 R11 2.57873 -0.00000 0.00000 -0.00000 -0.00000 2.57873 R12 2.49804 0.00000 0.00000 0.00001 0.00001 2.49805 R13 2.46453 0.00001 0.00000 0.00001 0.00001 2.46454 R14 2.61735 0.00001 0.00000 0.00001 0.00001 2.61735 R15 2.16802 0.04001 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94974 0.00001 0.00000 0.00001 0.00001 2.94975 R19 2.06195 -0.00000 0.00000 -0.00000 -0.00000 2.06195 R20 2.06028 -0.00000 0.00000 -0.00000 -0.00000 2.06028 R21 2.97272 0.00000 0.00000 0.00000 0.00000 2.97272 R22 2.88792 -0.00000 0.00000 -0.00000 -0.00000 2.88792 R23 2.91135 -0.00001 0.00000 -0.00001 -0.00001 2.91133 R24 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59523 -0.00001 0.00000 -0.00002 -0.00002 2.59521 R30 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78233 0.00005 0.00000 0.00007 0.00007 2.78240 R32 2.70675 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65635 -0.00012 0.00000 -0.00014 -0.00014 2.65621 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62251 0.00012 0.00000 0.00015 0.00015 2.62266 R36 2.05032 0.00001 0.00000 0.00001 0.00001 2.05033 R37 2.65627 -0.00034 0.00000 -0.00042 -0.00042 2.65585 R38 2.04949 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65429 -0.00034 0.00000 -0.00043 -0.00043 2.65386 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R43 2.64186 -0.00000 0.00000 -0.00000 -0.00000 2.64186 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63541 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62204 -0.00000 0.00000 -0.00000 -0.00000 2.62204 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55633 -0.00000 0.00000 -0.00001 -0.00001 1.55632 A2 1.86848 -0.00001 0.00000 -0.00001 -0.00001 1.86847 A3 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A4 2.10179 -0.00000 0.00000 -0.00001 -0.00001 2.10178 A5 2.26509 0.00000 0.00000 0.00001 0.00001 2.26509 A6 1.78297 0.00000 0.00000 0.00000 0.00000 1.78298 A7 1.78656 -0.00000 0.00000 -0.00000 -0.00000 1.78655 A8 1.96719 0.00001 0.00000 0.00001 0.00001 1.96721 A9 2.01418 -0.00000 0.00000 -0.00000 -0.00000 2.01418 A10 2.12101 0.00001 0.00000 0.00001 0.00001 2.12102 A11 2.14797 -0.00001 0.00000 -0.00001 -0.00001 2.14796 A12 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A13 2.14218 0.00002 0.00000 0.00002 0.00002 2.14221 A14 2.21212 -0.00002 0.00000 -0.00003 -0.00003 2.21210 A15 1.95464 -0.00001 0.00000 -0.00001 -0.00001 1.95462 A16 1.90964 0.00000 0.00000 0.00001 0.00001 1.90965 A17 1.85682 -0.00001 0.00000 -0.00002 -0.00002 1.85680 A18 1.92439 -0.00001 0.00000 -0.00002 -0.00002 1.92437 A19 1.91599 0.00001 0.00000 0.00001 0.00001 1.91600 A20 1.90059 0.00002 0.00000 0.00002 0.00002 1.90061 A21 1.91849 0.00000 0.00000 0.00000 0.00000 1.91849 A22 1.92479 -0.00001 0.00000 -0.00001 -0.00001 1.92479 A23 1.86749 0.00001 0.00000 0.00001 0.00001 1.86750 A24 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A25 1.90665 0.00000 0.00000 0.00001 0.00001 1.90666 A26 1.92928 -0.00001 0.00000 -0.00001 -0.00001 1.92928 A27 1.93798 0.00000 0.00000 0.00000 0.00000 1.93798 A28 1.92611 -0.00001 0.00000 -0.00001 -0.00001 1.92610 A29 1.88541 -0.00002 0.00000 -0.00002 -0.00002 1.88539 A30 1.91510 0.00001 0.00000 0.00001 0.00001 1.91512 A31 1.90614 0.00000 0.00000 0.00001 0.00001 1.90614 A32 1.89220 0.00001 0.00000 0.00001 0.00001 1.89221 A33 1.91509 0.00001 0.00000 0.00001 0.00001 1.91510 A34 1.93008 0.00001 0.00000 0.00001 0.00001 1.93009 A35 1.92708 0.00001 0.00000 0.00001 0.00001 1.92710 A36 1.90225 -0.00001 0.00000 -0.00001 -0.00001 1.90224 A37 1.89455 -0.00002 0.00000 -0.00002 -0.00002 1.89453 A38 1.89416 -0.00000 0.00000 -0.00000 -0.00000 1.89416 A39 1.98098 0.00000 0.00000 0.00000 0.00000 1.98098 A40 2.13881 0.00001 0.00000 0.00001 0.00001 2.13882 A41 2.16337 -0.00001 0.00000 -0.00001 -0.00001 2.16336 A42 1.93151 0.00001 0.00000 0.00002 0.00002 1.93153 A43 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A44 2.24101 -0.00001 0.00000 -0.00001 -0.00001 2.24100 A45 1.98867 -0.00002 0.00000 -0.00002 -0.00002 1.98865 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21050 0.00001 0.00000 0.00002 0.00002 2.21052 A48 2.11812 0.00003 0.00000 0.00004 0.00004 2.11816 A49 2.09335 0.00004 0.00000 0.00005 0.00005 2.09340 A50 2.07172 -0.00007 0.00000 -0.00009 -0.00009 2.07162 A51 2.11030 -0.00003 0.00000 -0.00003 -0.00003 2.11027 A52 2.09605 0.00001 0.00000 0.00001 0.00001 2.09606 A53 2.07664 0.00001 0.00000 0.00002 0.00002 2.07665 A54 2.09342 0.00007 0.00000 0.00009 0.00009 2.09351 A55 2.10125 -0.00004 0.00000 -0.00005 -0.00005 2.10121 A56 2.08847 -0.00003 0.00000 -0.00004 -0.00004 2.08843 A57 2.09615 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09962 0.00001 0.00000 0.00002 0.00002 2.09964 A59 2.08742 -0.00002 0.00000 -0.00002 -0.00002 2.08739 A60 2.09475 0.00007 0.00000 0.00009 0.00009 2.09484 A61 2.08871 -0.00004 0.00000 -0.00005 -0.00005 2.08866 A62 2.09972 -0.00003 0.00000 -0.00004 -0.00004 2.09968 A63 2.10870 -0.00002 0.00000 -0.00003 -0.00003 2.10867 A64 2.08055 0.00000 0.00000 0.00000 0.00000 2.08056 A65 2.09392 0.00002 0.00000 0.00002 0.00002 2.09395 A66 2.10457 -0.00001 0.00000 -0.00001 -0.00001 2.10456 A67 2.13475 0.00001 0.00000 0.00001 0.00001 2.13476 A68 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 A69 2.09294 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.08998 0.00001 0.00000 0.00001 0.00001 2.08999 A71 2.10020 -0.00001 0.00000 -0.00002 -0.00002 2.10018 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09450 -0.00001 0.00000 -0.00001 -0.00001 2.09449 A77 2.12491 0.00001 0.00000 0.00001 0.00001 2.12492 A78 2.07924 -0.00000 0.00000 -0.00000 -0.00000 2.07924 A79 2.12575 -0.00001 0.00000 -0.00002 -0.00002 2.12573 A80 2.07819 0.00001 0.00000 0.00002 0.00002 2.07821 A81 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A82 2.05068 -0.00000 0.00000 -0.00001 -0.00001 2.05067 A83 2.15020 0.00000 0.00000 0.00000 0.00000 2.15020 A84 3.13951 0.00002 0.00000 0.00002 0.00002 3.13953 A85 3.14463 -0.00001 0.00000 -0.00001 -0.00001 3.14462 D1 -0.00073 0.00001 0.00000 0.00001 0.00001 -0.00072 D2 3.13301 0.00001 0.00000 0.00002 0.00002 3.13303 D3 0.00794 -0.00002 0.00000 -0.00002 -0.00002 0.00792 D4 -3.10771 -0.00003 0.00000 -0.00004 -0.00004 -3.10775 D5 1.16052 0.00006 0.00000 0.00008 0.00008 1.16059 D6 -0.95505 0.00006 0.00000 0.00008 0.00008 -0.95497 D7 -3.05421 0.00007 0.00000 0.00009 0.00009 -3.05412 D8 0.01076 0.00000 0.00000 0.00000 0.00000 0.01076 D9 3.06323 -0.00002 0.00000 -0.00003 -0.00003 3.06320 D10 -0.01315 0.00000 0.00000 0.00000 0.00000 -0.01315 D11 3.12864 -0.00001 0.00000 -0.00001 -0.00001 3.12863 D12 -3.05472 0.00003 0.00000 0.00004 0.00004 -3.05468 D13 0.08708 0.00002 0.00000 0.00003 0.00003 0.08711 D14 -1.59159 0.00003 0.00000 0.00004 0.00004 -1.59155 D15 2.55238 0.00005 0.00000 0.00006 0.00006 2.55245 D16 0.50184 0.00003 0.00000 0.00004 0.00004 0.50188 D17 1.44065 0.00000 0.00000 0.00000 0.00000 1.44065 D18 -0.69856 0.00002 0.00000 0.00002 0.00002 -0.69853 D19 -2.74910 0.00000 0.00000 0.00000 0.00000 -2.74910 D20 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D21 3.12864 0.00001 0.00000 0.00001 0.00001 3.12865 D22 -0.00217 0.00000 0.00000 0.00001 0.00001 -0.00216 D23 -3.13602 -0.00001 0.00000 -0.00001 -0.00001 -3.13604 D24 0.00908 -0.00000 0.00000 -0.00000 -0.00000 0.00907 D25 -3.13273 0.00000 0.00000 0.00001 0.00001 -3.13272 D26 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D27 -3.14034 -0.00001 0.00000 -0.00001 -0.00001 -3.14034 D28 0.01320 -0.00001 0.00000 -0.00002 -0.00002 0.01319 D29 -3.13928 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.03612 D49 -3.14056 0.00001 0.00000 0.00001 0.00001 -3.14055 D50 2.04000 0.00002 0.00000 0.00002 0.00002 2.04002 D51 -1.06442 0.00001 0.00000 0.00001 0.00001 -1.06440 D52 -2.13243 0.00002 0.00000 0.00002 0.00002 -2.13240 D53 1.04634 0.00001 0.00000 0.00002 0.00002 1.04635 D54 0.99894 -0.00000 0.00000 -0.00000 -0.00000 0.99894 D55 3.09792 -0.00001 0.00000 -0.00001 -0.00001 3.09791 D56 -1.08861 0.00000 0.00000 0.00001 0.00001 -1.08861 D57 -1.13505 0.00000 0.00000 0.00000 0.00000 -1.13505 D58 0.96392 -0.00000 0.00000 -0.00000 -0.00000 0.96392 D59 3.06058 0.00001 0.00000 0.00001 0.00001 3.06059 D60 3.07627 -0.00002 0.00000 -0.00003 -0.00003 3.07624 D61 -1.10794 -0.00002 0.00000 -0.00003 -0.00003 -1.10797 D62 0.98872 -0.00001 0.00000 -0.00002 -0.00002 0.98870 D63 2.35313 0.00001 0.00000 0.00001 0.00001 2.35314 D64 -0.79714 0.00002 0.00000 0.00002 0.00002 -0.79712 D65 -1.78902 0.00001 0.00000 0.00002 0.00002 -1.78900 D66 1.34390 0.00002 0.00000 0.00002 0.00002 1.34392 D67 0.29143 0.00003 0.00000 0.00004 0.00004 0.29147 D68 -2.85884 0.00004 0.00000 0.00005 0.00005 -2.85880 D69 -0.01346 0.00002 0.00000 0.00002 0.00002 -0.01344 D70 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D71 3.09973 0.00004 0.00000 0.00005 0.00005 3.09977 D72 -0.03005 0.00002 0.00000 0.00002 0.00002 -0.03002 D73 2.87456 0.00001 0.00000 0.00002 0.00002 2.87457 D74 -0.26724 0.00000 0.00000 0.00001 0.00001 -0.26723 D75 -0.27944 0.00003 0.00000 0.00004 0.00004 -0.27940 D76 2.86196 0.00002 0.00000 0.00003 0.00003 2.86198 D77 3.12890 -0.00000 0.00000 -0.00000 -0.00000 3.12890 D78 -0.03437 0.00000 0.00000 0.00000 0.00000 -0.03437 D79 -0.01249 0.00000 0.00000 0.00001 0.00001 -0.01249 D80 3.10742 0.00001 0.00000 0.00001 0.00001 3.10743 D81 -3.13253 0.00001 0.00000 0.00002 0.00002 -3.13251 D82 0.00353 -0.00001 0.00000 -0.00001 -0.00001 0.00352 D83 0.00887 0.00001 0.00000 0.00001 0.00001 0.00888 D84 -3.13826 -0.00001 0.00000 -0.00002 -0.00002 -3.13828 D85 0.00693 -0.00001 0.00000 -0.00001 -0.00001 0.00692 D86 3.13824 -0.00000 0.00000 -0.00001 -0.00001 3.13823 D87 -3.11323 -0.00001 0.00000 -0.00002 -0.00002 -3.11324 D88 0.01808 -0.00001 0.00000 -0.00001 -0.00001 0.01807 D89 3.14145 -0.00001 0.00000 -0.00001 -0.00001 3.14144 D90 0.00242 0.00000 0.00000 0.00000 0.00000 0.00242 D91 0.01006 -0.00001 0.00000 -0.00001 -0.00001 0.01005 D92 -3.12897 0.00000 0.00000 0.00000 0.00000 -3.12897 D93 3.13818 0.00002 0.00000 0.00002 0.00002 3.13820 D94 -0.00110 0.00001 0.00000 0.00001 0.00001 -0.00109 D95 -0.00599 0.00001 0.00000 0.00001 0.00001 -0.00598 D96 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D97 0.00026 -0.00001 0.00000 -0.00001 -0.00001 0.00025 D98 -3.13575 0.00001 0.00000 0.00001 0.00001 -3.13574 D99 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D100 0.00351 0.00002 0.00000 0.00002 0.00002 0.00353 D101 -3.10655 -0.00003 0.00000 -0.00004 -0.00004 -3.10658 D102 0.02253 -0.00002 0.00000 -0.00003 -0.00003 0.02250 D103 -0.00023 -0.00003 0.00000 -0.00003 -0.00003 -0.00027 D104 3.12884 -0.00002 0.00000 -0.00002 -0.00002 3.12882 D105 -0.02795 0.00004 0.00000 0.00005 0.00005 -0.02791 D106 3.10402 0.00002 0.00000 0.00003 0.00003 3.10405 D107 -3.13361 0.00003 0.00000 0.00004 0.00004 -3.13357 D108 -0.00164 0.00002 0.00000 0.00002 0.00002 -0.00161 D109 3.14157 0.00002 0.00000 0.00002 0.00002 3.14159 D110 0.00198 0.00001 0.00000 0.00002 0.00002 0.00200 D111 0.01257 0.00001 0.00000 0.00001 0.00001 0.01258 D112 -3.12701 0.00001 0.00000 0.00001 0.00001 -3.12701 D113 -3.14143 0.00000 0.00000 0.00001 0.00001 -3.14142 D114 -0.00234 0.00001 0.00000 0.00001 0.00001 -0.00232 D115 -0.00184 0.00001 0.00000 0.00001 0.00001 -0.00184 D116 3.13725 0.00001 0.00000 0.00002 0.00002 3.13726 D117 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 D118 3.14152 -0.00001 0.00000 -0.00001 -0.00001 3.14151 D119 -3.13906 -0.00002 0.00000 -0.00002 -0.00002 -3.13908 D120 0.00248 -0.00001 0.00000 -0.00002 -0.00002 0.00246 D121 3.13391 -0.00001 0.00000 -0.00002 -0.00002 3.13390 D122 0.00178 0.00000 0.00000 0.00000 0.00000 0.00178 D123 -0.00763 -0.00002 0.00000 -0.00002 -0.00002 -0.00765 D124 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032638 0.000006 NO RMS Displacement 0.003119 0.000004 NO Predicted change in Energy=-2.407279D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012024 7.925136 6.659893 2 9 0 -2.053350 10.788928 2.831533 3 9 0 2.378102 9.531576 -0.064127 4 8 0 1.079340 8.397451 4.426855 5 7 0 1.116011 11.145984 5.106471 6 7 0 2.107521 10.853473 5.991513 7 7 0 2.786502 12.452838 4.525221 8 7 0 -0.512117 7.354659 6.481239 9 7 0 3.798195 4.317268 12.036311 10 6 0 3.079003 11.665173 5.600478 11 6 0 1.547248 12.092450 4.239182 12 6 0 -0.122453 10.396985 5.119386 13 6 0 -0.071351 9.166384 4.160456 14 6 0 -1.366128 8.292321 4.345368 15 6 0 -1.341094 7.063383 3.416622 16 6 0 -1.496097 7.844190 5.779078 17 6 0 -2.217222 7.249504 8.039987 18 6 0 -0.890792 7.017549 7.770157 19 6 0 3.002219 4.783004 11.310264 20 6 0 0.108231 6.453079 8.692781 21 6 0 -0.127137 6.391109 10.077152 22 6 0 0.814899 5.843421 10.936650 23 6 0 2.027221 5.348981 10.425775 24 6 0 2.277116 5.416238 9.045460 25 6 0 1.326370 5.962302 8.192848 26 6 0 0.043063 9.656628 2.717534 27 6 0 1.171374 9.352250 1.950260 28 6 0 1.279959 9.840067 0.653653 29 6 0 0.299884 10.635188 0.071914 30 6 0 -0.830978 10.946675 0.826253 31 6 0 -0.936392 10.455736 2.119734 32 1 0 4.030634 11.695701 6.112638 33 1 0 0.931692 12.474212 3.437059 34 1 0 0.969628 8.017922 5.318397 35 1 0 -2.230966 8.912569 4.097831 36 1 0 -2.763307 7.041510 8.948003 37 1 0 -1.046237 6.792323 10.491254 38 1 0 0.625863 5.802699 12.003830 39 1 0 3.213724 5.038143 8.650357 40 1 0 1.517766 6.008824 7.127367 41 1 0 1.961185 8.747166 2.374052 42 1 0 0.427031 10.997684 -0.941358 43 1 0 -1.630313 11.562143 0.429688 44 1 0 -0.947701 11.055892 4.844821 45 1 0 -0.266881 10.059099 6.145847 46 1 0 -0.444283 6.472284 3.611706 47 1 0 -2.222403 6.438087 3.582613 48 1 0 -1.329921 7.376824 2.369950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876136 0.000000 3 F 8.766216 5.440914 0.000000 4 O 4.684954 4.251818 4.810607 0.000000 5 N 5.461470 3.917612 5.561859 2.831547 0.000000 6 N 5.935624 5.225178 6.204143 3.088261 1.360865 7 N 7.660275 5.390857 5.455518 4.401164 2.199149 8 N 2.570388 5.243087 7.478914 2.800115 4.349131 9 N 9.396896 12.682700 13.252406 9.052286 10.091984 10 C 7.225707 5.897110 6.093541 4.006751 2.089722 11 C 6.634253 4.079822 5.076107 3.729233 1.354236 12 C 4.102782 3.019313 5.819837 2.433524 1.447397 13 C 4.054065 2.885655 4.896967 1.409367 2.494713 14 C 2.863708 2.999502 5.915966 2.449082 3.857938 15 C 3.748791 3.837879 5.660389 2.942585 5.055748 16 C 1.755113 4.203574 7.211084 2.960993 4.263491 17 C 1.729985 6.299394 9.591742 5.023925 5.907497 18 C 2.560474 6.321776 8.853361 4.118643 5.307208 19 C 8.226181 11.555033 12.341606 8.008934 9.084732 20 C 4.004444 7.604356 9.555777 4.787667 5.991710 21 C 4.727945 8.691956 10.907992 6.116114 6.990130 22 C 6.104877 9.918559 11.707398 6.997887 7.886623 23 C 6.797972 10.193949 11.298463 6.795491 7.920262 24 C 6.321432 9.286098 9.996539 5.626172 7.049383 25 C 5.002432 7.966336 9.056682 4.491512 6.036599 26 C 5.279566 2.385382 3.633962 2.362451 3.012710 27 C 6.458956 3.638616 2.355017 2.655868 3.630733 28 C 7.626467 4.093219 1.347699 4.044557 4.643264 29 C 7.855863 3.629992 2.357001 4.957875 5.125792 30 C 6.922284 2.353769 3.618491 4.807514 4.706460 31 C 5.596895 1.365748 4.075438 3.690870 3.689093 32 H 8.007227 6.971567 6.750313 4.736080 3.132026 33 H 6.828883 3.480994 4.796823 4.197794 2.141284 34 H 4.202591 4.795974 5.765979 0.975155 3.138649 35 H 2.854687 2.270634 6.240879 3.366263 4.148223 36 H 2.465381 7.208217 10.670193 6.086485 6.830314 37 H 4.452741 8.698186 11.430033 6.623552 7.254348 38 H 6.804162 10.778297 12.751880 8.021778 8.738678 39 H 7.145391 9.729969 9.840296 5.803319 7.366495 40 H 4.940626 7.352309 8.054039 3.631875 5.534965 41 H 6.616418 4.527093 2.594963 2.261405 3.732930 42 H 8.890819 4.520019 2.593392 6.000368 6.088754 43 H 7.345230 2.558453 4.520447 5.773633 5.439465 44 H 4.166239 2.312371 6.122276 3.369109 2.082182 45 H 3.514805 3.835205 6.770376 2.743779 2.043040 46 H 4.242113 4.672385 5.553096 2.586921 5.149011 47 H 3.507773 4.418429 6.635739 3.931076 5.969209 48 H 4.640445 3.518360 4.931239 3.328223 5.260960 6 7 8 9 10 6 N 0.000000 7 N 2.273542 0.000000 8 N 4.398186 6.379524 0.000000 9 N 9.062005 11.118790 7.659200 0.000000 10 C 1.324968 1.364607 5.679121 9.794329 0.000000 11 C 2.218025 1.321911 5.631561 11.239014 2.093315 12 C 2.437575 3.611313 3.355925 10.008910 3.476934 13 C 3.308553 4.370487 2.977022 10.025786 4.271105 14 C 4.619040 5.881036 2.484047 10.080767 5.719320 15 C 5.734788 6.878391 3.188091 10.404445 6.744105 16 C 4.699678 6.415017 1.304181 8.923097 5.963501 17 C 5.990680 8.029042 2.312604 7.794476 7.314324 18 C 5.183413 7.320824 1.385044 6.890441 6.485922 19 C 8.120357 10.242543 6.502572 1.173725 8.942695 20 C 5.536919 7.780668 2.467507 5.418183 6.749351 21 C 6.449716 8.721112 3.742622 4.852561 7.624677 22 C 7.157225 9.416901 4.888302 3.526818 8.215454 23 C 7.068845 9.265950 5.101994 2.606646 8.017731 24 C 6.238501 8.378889 4.255881 3.530807 7.180537 25 C 5.420298 7.596744 2.871984 4.856775 6.504985 26 C 4.051341 4.314276 4.446657 11.377582 4.643549 27 C 4.411549 4.341971 5.230132 11.574957 4.723638 28 C 5.495872 4.907677 6.584038 12.899912 5.571235 29 C 6.193290 5.414708 7.245734 13.975016 6.272909 30 C 5.943347 5.388604 6.706946 13.821855 6.212682 31 C 4.941080 4.861556 5.368372 12.587120 5.449929 32 H 2.102946 2.154301 6.294212 9.464945 1.081130 33 H 3.245705 2.150552 6.128739 12.194248 3.153708 34 H 3.128615 4.857843 1.996920 8.174716 4.222732 35 H 5.116210 6.155579 3.325983 10.976658 6.166891 36 H 6.855426 8.924340 3.354228 7.746770 8.168033 37 H 6.832774 9.073305 4.084326 5.655229 8.042509 38 H 7.990844 10.238276 5.848298 3.503034 9.021607 39 H 6.489315 8.495703 4.894201 3.510833 7.296398 40 H 5.010848 7.064429 2.519757 5.670930 6.063260 41 H 4.188552 4.363563 4.992524 10.786930 4.491559 42 H 7.135092 6.129279 8.321573 14.980406 7.090424 43 H 6.738509 6.088923 7.454834 14.719735 6.994665 44 H 3.269596 3.999734 4.070225 10.938469 4.142051 45 H 2.508512 4.204707 2.736170 9.175567 3.751245 46 H 5.600893 6.858535 3.002900 9.675570 6.582921 47 H 6.636767 7.883836 3.488153 10.592944 7.713567 48 H 6.084308 6.881573 4.191896 11.362085 6.947291 11 12 13 14 15 11 C 0.000000 12 C 2.537176 0.000000 13 C 3.344835 1.560941 0.000000 14 C 4.789574 2.564262 1.573095 0.000000 15 C 5.857529 3.936673 2.566739 1.540612 0.000000 16 C 5.448022 2.973021 2.529434 1.507726 2.492967 17 C 7.216057 4.777511 4.830109 3.932180 4.709326 18 C 6.645784 4.363201 4.280061 3.685128 4.377002 19 C 10.273517 8.922294 8.931999 8.939102 9.293766 20 C 7.328562 5.326984 5.285474 4.945356 5.505531 21 C 8.330111 6.373893 6.535484 6.164661 6.803551 22 C 9.189275 7.446753 7.598968 7.361996 7.917540 23 C 9.163989 7.632903 7.630910 7.559723 7.963225 24 C 8.258622 6.780843 6.591067 6.605751 6.891180 25 C 7.297875 5.586740 5.336660 5.242293 5.580330 26 C 3.242100 2.518812 1.528219 2.548920 3.021511 27 C 3.590145 3.578941 2.542416 3.646767 3.701570 28 C 4.242723 4.713776 3.818056 4.798547 4.713161 29 C 4.587554 5.070708 4.360204 5.150440 5.161169 30 C 4.314724 4.385791 3.855306 4.440288 4.695762 31 C 3.652309 3.108675 2.564230 3.133446 3.654279 32 H 3.135994 4.463333 5.199494 6.620519 7.588302 33 H 1.080764 2.873380 3.531447 4.857284 5.868819 34 H 4.254425 2.625297 1.934795 2.545160 3.141231 35 H 4.940296 2.773606 2.175381 1.092670 2.162268 36 H 8.140386 5.735123 5.889170 4.969999 5.711336 37 H 8.596855 6.534824 6.831220 6.334369 7.085960 38 H 10.034923 8.310416 8.562651 8.295679 8.899348 39 H 8.485214 7.232912 6.927719 7.077969 7.227721 40 H 6.734463 5.096887 4.614979 4.612019 4.801542 41 H 3.852399 3.821035 2.738282 3.894096 3.850601 42 H 5.412152 6.115176 5.443395 6.203537 6.131637 43 H 4.989024 5.062065 4.699857 5.108236 5.407796 44 H 2.768758 1.091137 2.192393 2.839341 4.258478 45 H 3.325801 1.090252 2.185624 2.751650 4.192484 46 H 5.995515 4.216628 2.774596 2.168086 1.091663 47 H 6.827384 4.737545 3.522007 2.180180 1.093277 48 H 5.831745 4.258960 2.827089 2.177549 1.092653 16 17 18 19 20 16 C 0.000000 17 C 2.446504 0.000000 18 C 2.239224 1.373328 0.000000 19 C 7.758848 6.634825 5.716737 0.000000 20 C 3.605374 2.543259 1.472381 4.244471 0.000000 21 C 4.739085 3.042259 2.509545 3.728195 1.405604 22 C 5.995358 4.422837 3.783468 2.459357 2.430229 23 C 6.342841 5.226784 4.283832 1.432924 2.811552 24 C 5.549896 4.956906 3.771768 2.460914 2.429709 25 C 4.163424 3.773234 2.491589 3.730617 1.405224 26 C 3.876467 6.263516 5.776316 10.312314 6.780158 27 C 4.904028 7.279347 6.601103 10.575428 7.415999 28 C 6.161169 8.573169 7.957600 11.920715 8.801830 29 C 6.602041 9.016034 8.588828 12.955739 9.583637 30 C 5.882030 8.223668 7.978686 12.751421 9.108061 31 C 4.530369 6.853455 6.614416 11.496017 7.766431 32 H 6.744639 7.906899 6.989485 8.709669 7.037575 33 H 5.728552 7.642001 7.202247 11.199514 8.034596 34 H 2.514401 4.260696 3.236207 7.106236 3.818010 35 H 2.123219 4.278618 4.344324 9.821340 5.712661 36 H 3.506024 1.079798 2.212286 6.627399 2.942299 37 H 4.849061 2.754801 2.734823 4.593271 2.163883 38 H 6.886068 5.088068 4.658335 2.677289 3.413793 39 H 6.188744 5.895579 4.641104 2.680474 3.412906 40 H 3.777542 4.040087 2.689211 4.604657 2.152829 41 H 4.935826 7.197562 6.343761 9.831288 6.972991 42 H 7.668585 10.084913 9.667917 13.976984 10.657002 43 H 6.515916 8.766981 8.665028 13.630995 9.869335 44 H 3.389485 5.129265 4.986888 9.836308 6.091607 45 H 2.559554 3.909658 3.504094 8.074367 4.430684 46 H 2.772353 4.832914 4.217748 8.602316 5.111062 47 H 2.707232 4.530629 4.432210 9.473783 5.616573 48 H 3.445025 5.740455 5.429931 10.267646 6.549792 21 22 23 24 25 21 C 0.000000 22 C 1.387851 0.000000 23 C 2.418435 1.405414 0.000000 24 C 2.791988 2.428407 1.404364 0.000000 25 C 2.418089 2.793597 2.419363 1.388904 0.000000 26 C 8.053356 9.093412 9.050397 7.938170 6.728594 27 C 8.746477 9.653712 9.412385 8.188817 7.105327 28 C 10.132994 11.042169 10.780660 9.538712 8.478129 29 C 10.876550 11.885653 11.752877 10.567470 9.425449 30 C 10.335749 11.444311 11.474071 10.382744 9.152314 31 C 8.971989 10.103390 10.190794 9.148162 7.886302 32 H 7.819407 8.237792 7.930805 7.148981 6.671744 33 H 9.067309 10.011238 10.040480 9.114786 8.073305 34 H 5.147345 6.026372 5.858930 4.729618 3.551803 35 H 6.821740 8.091131 8.418681 7.551568 6.174777 36 H 2.940644 4.265406 5.291278 5.296874 4.296557 37 H 1.084988 2.136029 3.396126 3.876675 3.406004 38 H 2.150657 1.084558 2.158685 3.409977 3.878114 39 H 3.876547 3.410274 2.157897 1.084572 2.150696 40 H 3.398982 3.877114 3.402122 2.146358 1.083535 41 H 8.321649 9.113934 8.739695 7.463417 6.482041 42 H 11.955550 12.953915 12.793754 11.589300 10.468887 43 H 11.048651 12.209795 12.324881 11.281475 10.018325 44 H 7.057678 8.208958 8.518571 7.736312 6.505793 45 H 5.378553 6.472556 6.765050 6.036211 4.848959 46 H 6.473728 7.458941 7.334962 6.168219 4.937829 47 H 6.824322 7.978764 8.128611 7.150702 5.837330 48 H 7.862523 8.963254 8.959847 7.836903 6.554608 26 27 28 29 30 26 C 0.000000 27 C 1.398013 0.000000 28 C 2.413124 1.389585 0.000000 29 C 2.832462 2.435900 1.389670 0.000000 30 C 2.450534 2.795532 2.389650 1.394597 0.000000 31 C 1.398311 2.385180 2.727757 2.398781 1.387525 32 H 5.620078 5.567093 6.388280 7.178686 7.220955 33 H 3.040749 3.466218 3.848033 3.886565 3.500955 34 H 3.210665 3.628427 5.017605 5.901205 5.656779 35 H 2.762254 4.047381 5.004918 5.057729 4.098875 36 H 7.316645 8.354020 9.642415 10.053985 9.216672 37 H 8.355928 9.188014 10.558330 11.186701 10.522225 38 H 10.071133 10.675728 12.064605 12.877493 12.390364 39 H 8.159772 8.226421 9.526027 10.649275 10.605988 40 H 5.909978 6.172594 7.526217 8.524429 8.342842 41 H 2.150417 1.081447 2.149017 3.409455 3.876815 42 H 3.915782 3.409245 2.147468 1.083646 2.170169 43 H 3.415467 3.878816 3.389010 2.170923 1.083974 44 H 2.732197 3.971317 4.899652 4.951171 4.021746 45 H 3.465744 4.491232 5.710069 6.127460 5.422553 46 H 3.343217 3.696614 4.802609 5.514860 5.284739 47 H 4.029852 4.761790 5.693752 6.025164 5.464518 48 H 2.683916 3.214797 3.978029 4.307455 3.921196 31 32 33 34 35 31 C 0.000000 32 H 6.492469 0.000000 33 H 3.049480 4.167523 0.000000 34 H 4.450540 4.850426 4.837291 0.000000 35 H 2.823146 7.142332 4.808775 3.540336 0.000000 36 H 7.849830 8.709674 8.575417 5.297379 5.225746 37 H 9.138655 8.306022 9.271339 5.685442 6.839216 38 H 11.035704 9.001448 10.862420 7.051269 8.963124 39 H 9.445783 7.171501 9.363827 5.001700 8.085871 40 H 7.132623 6.299583 7.467469 2.758496 5.626972 41 H 3.373403 5.191676 4.010076 3.191262 4.535736 42 H 3.394541 7.951858 4.648156 6.953986 6.066801 43 H 2.135864 8.022473 4.054629 6.574243 4.564679 44 H 2.790415 5.176923 2.743272 3.623491 2.607412 45 H 4.100629 4.598718 3.821895 2.525873 3.060479 46 H 4.282061 7.318718 6.160109 2.702025 3.063258 47 H 4.464902 8.552427 6.812070 3.962056 2.527565 48 H 3.114028 7.835557 5.677761 3.793715 2.481122 36 37 38 39 40 36 H 0.000000 37 H 2.322078 0.000000 38 H 4.728552 2.462349 0.000000 39 H 6.310862 4.961182 4.304341 0.000000 40 H 4.765369 4.301595 4.961640 2.477497 0.000000 41 H 8.273266 8.874400 10.158031 7.397142 5.503557 42 H 11.118859 12.270297 13.950100 11.631112 9.548965 43 H 9.709866 11.150221 13.123349 11.558835 9.252494 44 H 6.020614 7.076011 9.017957 8.246991 6.063121 45 H 4.815607 5.491974 7.295882 6.602816 4.533550 46 H 5.846192 6.913245 8.486536 6.389505 4.052690 47 H 5.426243 7.016991 8.912532 7.562628 5.170919 48 H 6.740758 8.147250 9.955632 8.096767 5.710846 41 42 43 44 45 41 H 0.000000 42 H 4.290734 0.000000 43 H 4.960192 2.535950 0.000000 44 H 4.460553 5.947532 4.496181 0.000000 45 H 4.572952 7.182683 6.065687 1.774762 0.000000 46 H 3.534566 6.478335 6.118707 4.773203 4.395292 47 H 4.928984 6.948074 6.045449 4.954004 4.848295 48 H 3.565001 5.211743 4.622958 4.450462 4.752058 46 47 48 46 H 0.000000 47 H 1.778687 0.000000 48 H 1.773276 1.774346 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319288 0.0727120 0.0650536 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9701523288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9115282550 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000540 -0.000243 0.000373 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48156974 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000541 -0.000047042 -0.000004204 2 9 0.000017614 0.000034482 0.000017176 3 9 -0.000003890 -0.000001501 0.000001471 4 8 0.000041667 0.000079411 0.000057093 5 7 -0.000047886 0.000089464 0.000047534 6 7 0.000017948 -0.000033719 -0.000031363 7 7 0.000004496 -0.000007249 -0.000015651 8 7 0.000016667 0.000036006 0.000007790 9 7 -0.015862617 0.009281491 -0.014472823 10 6 -0.000004467 0.000000250 0.000012368 11 6 -0.000015451 -0.000011886 0.000008439 12 6 -0.000024636 -0.000037105 0.000015736 13 6 0.000008062 -0.000036326 -0.000030181 14 6 -0.000035153 -0.000048399 0.000023105 15 6 -0.000023957 0.000016795 0.000022991 16 6 -0.000013707 0.000009723 0.000008522 17 6 -0.000021852 -0.000005734 -0.000009059 18 6 0.000006541 -0.000052824 -0.000003029 19 6 0.015518350 -0.009065930 0.014166693 20 6 -0.000029011 0.000039429 -0.000041282 21 6 0.000023452 -0.000033435 0.000058464 22 6 -0.000236313 0.000108718 0.000094518 23 6 0.000444743 -0.000291949 0.000402652 24 6 0.000024624 -0.000013044 -0.000281884 25 6 0.000096318 0.000038009 0.000036693 26 6 -0.000007763 0.000003124 -0.000002762 27 6 -0.000004199 0.000002068 0.000017287 28 6 0.000000882 -0.000018090 -0.000012450 29 6 0.000007469 0.000038349 0.000012695 30 6 -0.000009757 -0.000003130 0.000014937 31 6 -0.000002434 -0.000022703 -0.000013425 32 1 0.000004462 -0.000003420 -0.000008924 33 1 0.000009237 0.000015024 -0.000000013 34 1 -0.000044530 -0.000079345 -0.000045368 35 1 0.000040072 0.000042617 -0.000037785 36 1 0.000011731 0.000047303 0.000019956 37 1 0.000000321 -0.000024142 0.000014291 38 1 0.000007220 0.000002124 -0.000009620 39 1 -0.000004872 0.000006611 0.000012212 40 1 0.000000249 -0.000026139 0.000001355 41 1 0.000019035 0.000024859 0.000000739 42 1 -0.000008020 -0.000029618 -0.000011726 43 1 0.000006431 0.000001066 -0.000009545 44 1 -0.000005897 -0.000023125 -0.000033971 45 1 0.000055993 0.000017168 0.000012511 46 1 0.000006520 0.000001688 -0.000017464 47 1 0.000010342 -0.000013668 0.000006477 48 1 0.000005426 -0.000006255 -0.000001176 ------------------------------------------------------------------- Cartesian Forces: Max 0.015862617 RMS 0.002727991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023392891 RMS 0.001451319 Search for a local minimum. Step number 107 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312409 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31668 0.00000 0.00000 0.00000 0.00000 3.31668 R2 3.26920 -0.00002 0.00000 -0.00003 -0.00003 3.26916 R3 2.58089 0.00000 0.00000 0.00001 0.00001 2.58090 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54677 R5 2.66332 -0.00000 0.00000 -0.00000 -0.00000 2.66332 R6 1.84278 -0.00001 0.00000 -0.00001 -0.00001 1.84276 R7 2.57166 0.00000 0.00000 0.00001 0.00001 2.57167 R8 2.55913 -0.00000 0.00000 -0.00000 -0.00000 2.55913 R9 2.73518 -0.00000 0.00000 -0.00000 -0.00000 2.73518 R10 2.50383 -0.00000 0.00000 -0.00000 -0.00000 2.50382 R11 2.57873 0.00000 0.00000 0.00000 0.00000 2.57874 R12 2.49805 -0.00000 0.00000 -0.00000 -0.00000 2.49805 R13 2.46454 -0.00000 0.00000 -0.00001 -0.00001 2.46453 R14 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94975 0.00001 0.00000 0.00001 0.00001 2.94976 R19 2.06195 -0.00000 0.00000 -0.00000 -0.00000 2.06195 R20 2.06028 -0.00000 0.00000 -0.00000 -0.00000 2.06028 R21 2.97272 0.00001 0.00000 0.00002 0.00002 2.97274 R22 2.88792 -0.00000 0.00000 -0.00001 -0.00001 2.88791 R23 2.91133 -0.00001 0.00000 -0.00001 -0.00001 2.91132 R24 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06294 0.00000 0.00000 0.00000 0.00000 2.06295 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06600 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59521 0.00001 0.00000 0.00002 0.00002 2.59523 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04053 R31 2.78240 -0.00003 0.00000 -0.00007 -0.00007 2.78233 R32 2.70783 -0.00051 0.00000 -0.00109 -0.00109 2.70675 R33 2.65621 0.00007 0.00000 0.00014 0.00014 2.65635 R34 2.65549 0.00006 0.00000 0.00014 0.00014 2.65563 R35 2.62266 -0.00007 0.00000 -0.00015 -0.00015 2.62251 R36 2.05033 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R37 2.65585 0.00020 0.00000 0.00042 0.00042 2.65627 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65386 0.00020 0.00000 0.00043 0.00043 2.65429 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R43 2.64186 -0.00000 0.00000 -0.00000 -0.00000 2.64186 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63541 0.00000 0.00000 0.00000 0.00000 2.63541 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62204 -0.00000 0.00000 -0.00000 -0.00000 2.62204 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86847 -0.00000 0.00000 -0.00000 -0.00000 1.86847 A3 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A4 2.10178 -0.00001 0.00000 -0.00002 -0.00002 2.10176 A5 2.26509 0.00001 0.00000 0.00002 0.00002 2.26511 A6 1.78298 -0.00000 0.00000 -0.00000 -0.00000 1.78298 A7 1.78655 0.00000 0.00000 0.00000 0.00000 1.78655 A8 1.96721 -0.00001 0.00000 -0.00002 -0.00002 1.96719 A9 2.01418 -0.00000 0.00000 -0.00000 -0.00000 2.01417 A10 2.12102 0.00001 0.00000 0.00001 0.00001 2.12103 A11 2.14796 -0.00000 0.00000 -0.00001 -0.00001 2.14796 A12 1.92888 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A13 2.14221 0.00002 0.00000 0.00004 0.00004 2.14224 A14 2.21210 -0.00002 0.00000 -0.00003 -0.00003 2.21206 A15 1.95462 -0.00001 0.00000 -0.00002 -0.00002 1.95461 A16 1.90965 0.00000 0.00000 0.00001 0.00001 1.90966 A17 1.85680 -0.00001 0.00000 -0.00003 -0.00003 1.85677 A18 1.92437 -0.00001 0.00000 -0.00003 -0.00003 1.92434 A19 1.91600 0.00001 0.00000 0.00003 0.00003 1.91603 A20 1.90061 0.00002 0.00000 0.00004 0.00004 1.90065 A21 1.91849 -0.00000 0.00000 -0.00000 -0.00000 1.91849 A22 1.92479 -0.00000 0.00000 -0.00000 -0.00000 1.92479 A23 1.86750 0.00001 0.00000 0.00001 0.00001 1.86751 A24 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A25 1.90666 0.00001 0.00000 0.00002 0.00002 1.90668 A26 1.92928 -0.00001 0.00000 -0.00003 -0.00003 1.92925 A27 1.93798 0.00000 0.00000 0.00000 0.00000 1.93798 A28 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A29 1.88539 -0.00002 0.00000 -0.00005 -0.00005 1.88534 A30 1.91512 0.00000 0.00000 0.00000 0.00000 1.91512 A31 1.90614 0.00001 0.00000 0.00002 0.00002 1.90616 A32 1.89221 0.00001 0.00000 0.00002 0.00002 1.89223 A33 1.91510 0.00001 0.00000 0.00002 0.00002 1.91512 A34 1.93009 0.00001 0.00000 0.00002 0.00002 1.93011 A35 1.92710 0.00001 0.00000 0.00001 0.00001 1.92711 A36 1.90224 -0.00001 0.00000 -0.00002 -0.00002 1.90222 A37 1.89453 -0.00001 0.00000 -0.00003 -0.00003 1.89450 A38 1.89416 -0.00000 0.00000 -0.00000 -0.00000 1.89415 A39 1.98098 0.00000 0.00000 0.00001 0.00001 1.98098 A40 2.13882 -0.00000 0.00000 -0.00000 -0.00000 2.13882 A41 2.16336 -0.00000 0.00000 -0.00000 -0.00000 2.16336 A42 1.93153 -0.00001 0.00000 -0.00002 -0.00002 1.93151 A43 2.11031 0.00001 0.00000 0.00001 0.00001 2.11032 A44 2.24100 0.00000 0.00000 0.00001 0.00001 2.24101 A45 1.98865 0.00001 0.00000 0.00002 0.00002 1.98867 A46 2.08396 -0.00001 0.00000 -0.00001 -0.00001 2.08394 A47 2.21052 -0.00000 0.00000 -0.00000 -0.00000 2.21051 A48 2.11816 -0.00002 0.00000 -0.00005 -0.00005 2.11812 A49 2.09340 -0.00002 0.00000 -0.00004 -0.00004 2.09335 A50 2.07162 0.00004 0.00000 0.00009 0.00009 2.07171 A51 2.11027 0.00001 0.00000 0.00003 0.00003 2.11030 A52 2.09606 0.00001 0.00000 0.00003 0.00003 2.09609 A53 2.07665 -0.00003 0.00000 -0.00006 -0.00006 2.07660 A54 2.09351 -0.00004 0.00000 -0.00008 -0.00008 2.09343 A55 2.10121 0.00002 0.00000 0.00005 0.00005 2.10126 A56 2.08843 0.00001 0.00000 0.00003 0.00003 2.08846 A57 2.09615 -0.00001 0.00000 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-0.00003 0.00243 D121 3.13390 -0.00001 0.00000 -0.00003 -0.00003 3.13387 D122 0.00178 0.00000 0.00000 0.00000 0.00000 0.00178 D123 -0.00765 -0.00002 0.00000 -0.00004 -0.00004 -0.00769 D124 -3.13977 -0.00000 0.00000 -0.00001 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032666 0.000006 NO RMS Displacement 0.003124 0.000004 NO Predicted change in Energy=-5.659127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.011499 7.924592 6.660428 2 9 0 -2.053212 10.788676 2.832252 3 9 0 2.377892 9.531485 -0.064005 4 8 0 1.079736 8.397254 4.427133 5 7 0 1.116273 11.145778 5.106820 6 7 0 2.107939 10.853236 5.991679 7 7 0 2.786625 12.452723 4.525387 8 7 0 -0.511546 7.354351 6.481650 9 7 0 3.780909 4.328055 12.019778 10 6 0 3.079329 11.664996 5.600546 11 6 0 1.547335 12.092320 4.239527 12 6 0 -0.122128 10.396678 5.119864 13 6 0 -0.071027 9.166123 4.160864 14 6 0 -1.365739 8.291958 4.345835 15 6 0 -1.340681 7.063049 3.417065 16 6 0 -1.495603 7.843793 5.779545 17 6 0 -2.216588 7.249068 8.040489 18 6 0 -0.890146 7.017207 7.770580 19 6 0 3.002799 4.783224 11.310140 20 6 0 0.108950 6.452845 8.693134 21 6 0 -0.126441 6.390827 10.077576 22 6 0 0.815567 5.843267 10.937059 23 6 0 2.028109 5.348881 10.426038 24 6 0 2.278003 5.416205 9.045496 25 6 0 1.327170 5.962202 8.193063 26 6 0 0.043207 9.656424 2.717952 27 6 0 1.171448 9.352122 1.950544 28 6 0 1.279834 9.839930 0.653916 29 6 0 0.299639 10.634995 0.072301 30 6 0 -0.831132 10.946445 0.826791 31 6 0 -0.936354 10.455499 2.120284 32 1 0 4.031053 11.695515 6.112533 33 1 0 0.931668 12.474133 3.437515 34 1 0 0.970072 8.017587 5.318616 35 1 0 -2.230607 8.912187 4.098350 36 1 0 -2.762597 7.041085 8.948557 37 1 0 -1.045580 6.791919 10.491699 38 1 0 0.626551 5.802510 12.004229 39 1 0 3.214620 5.038223 8.650338 40 1 0 1.518484 6.008773 7.127572 41 1 0 1.961365 8.747095 2.374220 42 1 0 0.426636 10.997458 -0.941001 43 1 0 -1.630532 11.561882 0.430310 44 1 0 -0.947467 11.055511 4.845401 45 1 0 -0.266368 10.058755 6.146339 46 1 0 -0.443820 6.471994 3.612066 47 1 0 -2.221930 6.437674 3.583084 48 1 0 -1.329577 7.376501 2.370398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876087 0.000000 3 F 8.766164 5.440911 0.000000 4 O 4.684999 4.251812 4.810615 0.000000 5 N 5.461524 3.917501 5.561929 2.831554 0.000000 6 N 5.935725 5.225067 6.204129 3.088180 1.360867 7 N 7.660327 5.390712 5.455567 4.401131 2.199146 8 N 2.570389 5.243036 7.478928 2.800154 4.349123 9 N 9.369873 12.656509 13.231098 9.027900 10.068298 10 C 7.225798 5.896979 6.093522 4.006670 2.089723 11 C 6.634282 4.079687 5.076227 3.729257 1.354235 12 C 4.102805 3.019258 5.819893 2.433526 1.447397 13 C 4.054084 2.885645 4.896960 1.409366 2.494704 14 C 2.863707 2.999525 5.915902 2.449091 3.857949 15 C 3.748772 3.837969 5.660284 2.942577 5.055747 16 C 1.755114 4.203546 7.211057 2.961031 4.263515 17 C 1.729968 6.299306 9.591741 5.023985 5.907515 18 C 2.560454 6.321691 8.853383 4.118689 5.307206 19 C 8.225558 11.554362 12.341299 8.008443 9.084176 20 C 4.004389 7.604229 9.555815 4.787683 5.991659 21 C 4.727885 8.691849 10.908120 6.116218 6.990159 22 C 6.104746 9.918410 11.707571 6.997983 7.886618 23 C 6.797923 10.193828 11.298563 6.795502 7.920199 24 C 6.321344 9.285863 9.996425 5.625991 7.049170 25 C 5.002399 7.966186 9.056654 4.491428 6.036459 26 C 5.279544 2.385379 3.633957 2.362456 3.012696 27 C 6.458938 3.638616 2.355013 2.655876 3.630747 28 C 7.626417 4.093221 1.347695 4.044566 4.643312 29 C 7.855783 3.629994 2.356999 4.957882 5.125833 30 C 6.922204 2.353772 3.618489 4.807521 4.706460 31 C 5.596841 1.365752 4.075432 3.690873 3.689059 32 H 8.007346 6.971433 6.750228 4.735965 3.132030 33 H 6.828914 3.480893 4.797018 4.197882 2.141305 34 H 4.202620 4.795955 5.765974 0.975148 3.138760 35 H 2.854712 2.270613 6.240752 3.366248 4.148198 36 H 2.465374 7.208110 10.670191 6.086541 6.830306 37 H 4.452688 8.698076 11.430148 6.623672 7.254421 38 H 6.804033 10.778133 12.752048 8.021874 8.738684 39 H 7.145308 9.729742 9.840188 5.803127 7.366262 40 H 4.940580 7.352160 8.053997 3.631764 5.534803 41 H 6.616454 4.527104 2.594938 2.261440 3.732956 42 H 8.890725 4.520030 2.593376 6.000372 6.088820 43 H 7.345156 2.558483 4.520433 5.773648 5.439469 44 H 4.166199 2.312280 6.122330 3.369099 2.082188 45 H 3.514923 3.835201 6.770413 2.743766 2.043016 46 H 4.242113 4.672472 5.553022 2.586926 5.149023 47 H 3.507761 4.418533 6.635608 3.931077 5.969222 48 H 4.640433 3.518507 4.931085 3.328195 5.260954 6 7 8 9 10 6 N 0.000000 7 N 2.273541 0.000000 8 N 4.398178 6.379521 0.000000 9 N 9.039623 11.097961 7.632463 0.000000 10 C 1.324967 1.364609 5.679118 9.773917 0.000000 11 C 2.218027 1.321910 5.631559 11.216282 2.093319 12 C 2.437561 3.611311 3.355869 9.983521 3.476925 13 C 3.308493 4.370445 2.977015 10.000342 4.271040 14 C 4.619025 5.881015 2.484040 10.054348 5.719293 15 C 5.734731 6.878344 3.188103 10.378706 6.744034 16 C 4.699708 6.415031 1.304175 8.896207 5.963525 17 C 5.990758 8.029079 2.312625 7.767690 7.314402 18 C 5.183446 7.320844 1.385043 6.863379 6.485963 19 C 8.119842 10.242110 6.501971 1.147266 8.942265 20 C 5.536899 7.780655 2.467466 5.391157 6.749353 21 C 6.449814 8.721201 3.742642 4.826444 7.624803 22 C 7.157290 9.416981 4.888280 3.501628 8.215566 23 C 7.068793 9.265938 5.101956 2.579613 8.017715 24 C 6.238271 8.378704 4.255737 3.505589 7.180334 25 C 5.420138 7.596626 2.871914 4.830633 6.504849 26 C 4.051268 4.314215 4.446652 11.352792 4.643462 27 C 4.411477 4.341928 5.230150 11.551623 4.723548 28 C 5.495840 4.907687 6.584043 12.877071 5.571193 29 C 6.193272 5.414721 7.245716 13.951306 6.272883 30 C 5.943307 5.388567 6.706914 13.796991 6.212628 31 C 4.941014 4.861481 5.368342 12.561772 5.449845 32 H 2.102952 2.154298 6.294216 9.446565 1.081130 33 H 3.245717 2.150533 6.128768 12.170950 3.153705 34 H 3.128684 4.857933 1.996928 8.149787 4.222800 35 H 5.116185 6.155516 3.325980 10.949960 6.166844 36 H 6.855490 8.924355 3.354250 7.720777 8.168098 37 H 6.832946 9.073444 4.084363 5.630332 8.042707 38 H 7.990939 10.238376 5.848279 3.481987 9.021753 39 H 6.489035 8.495482 4.894075 3.489720 7.296140 40 H 5.010642 7.064280 2.519686 5.645977 6.063077 41 H 4.188475 4.363514 4.992594 10.764546 4.491454 42 H 7.135099 6.129334 8.321548 14.957068 7.090431 43 H 6.738485 6.088885 7.454808 14.694479 6.994623 44 H 3.269614 3.999756 4.070126 10.912740 4.142077 45 H 2.508476 4.204680 2.736119 9.149790 3.751211 46 H 5.600832 6.858503 3.002940 9.650618 6.582849 47 H 6.636738 7.883805 3.488179 10.567041 7.713520 48 H 6.084232 6.881506 4.191904 11.336694 6.947193 11 12 13 14 15 11 C 0.000000 12 C 2.537184 0.000000 13 C 3.344833 1.560947 0.000000 14 C 4.789578 2.564281 1.573105 0.000000 15 C 5.857529 3.936684 2.566745 1.540604 0.000000 16 C 5.448037 2.973017 2.529447 1.507726 2.492965 17 C 7.216060 4.777475 4.830116 3.932179 4.709338 18 C 6.645782 4.363137 4.280052 3.685112 4.377005 19 C 10.273015 8.921634 8.931425 8.938505 9.293226 20 C 7.328523 5.326863 5.285427 4.945306 5.505513 21 C 8.330148 6.373835 6.535505 6.164658 6.803578 22 C 9.189292 7.446649 7.598963 7.361957 7.917549 23 C 9.163953 7.632775 7.630866 7.559681 7.963216 24 C 8.258434 6.780584 6.590861 6.605575 6.891023 25 C 7.297758 5.586554 5.336543 5.242202 5.580273 26 C 3.242095 2.518828 1.528215 2.548902 3.021506 27 C 3.590183 3.578969 2.542411 3.646736 3.701531 28 C 4.242808 4.713826 3.818052 4.798493 4.713083 29 C 4.587626 5.070757 4.360198 5.150379 5.161094 30 C 4.314731 4.385819 3.855302 4.440245 4.695735 31 C 3.652271 3.108682 2.564225 3.133427 3.654291 32 H 3.135994 4.463326 5.199412 6.620482 7.588202 33 H 1.080764 2.873431 3.531510 4.857336 5.868886 34 H 4.254541 2.625353 1.934790 2.545112 3.141117 35 H 4.940245 2.773606 2.175357 1.092671 2.162275 36 H 8.140359 5.735065 5.889171 4.970004 5.711368 37 H 8.596925 6.534804 6.831257 6.334372 7.085975 38 H 10.034947 8.310318 8.562645 8.295636 8.899346 39 H 8.485009 7.232646 6.927511 7.077798 7.227574 40 H 6.734329 5.096686 4.614841 4.611912 4.801477 41 H 3.852443 3.821076 2.738302 3.894103 3.850590 42 H 5.412260 6.115241 5.443389 6.203465 6.131536 43 H 4.989021 5.062105 4.699867 5.108215 5.407793 44 H 2.768771 1.091135 2.192379 2.839321 4.258464 45 H 3.325784 1.090251 2.185648 2.751727 4.192534 46 H 5.995538 4.216644 2.774615 2.168092 1.091664 47 H 6.827393 4.737571 3.522024 2.180189 1.093278 48 H 5.831742 4.258987 2.827095 2.177550 1.092652 16 17 18 19 20 16 C 0.000000 17 C 2.446505 0.000000 18 C 2.239206 1.373338 0.000000 19 C 7.758233 6.634229 5.716134 0.000000 20 C 3.605319 2.543234 1.472346 4.243904 0.000000 21 C 4.739071 3.042205 2.509548 3.727699 1.405680 22 C 5.995295 4.422709 3.783409 2.459037 2.430246 23 C 6.342793 5.226758 4.283805 1.432350 2.811559 24 C 5.549749 4.956891 3.771709 2.460611 2.429727 25 C 4.163352 3.773263 2.491589 3.730133 1.405297 26 C 3.876457 6.263501 5.776302 10.311787 6.780121 27 C 4.904025 7.279358 6.601122 10.575004 7.416011 28 C 6.161142 8.573155 7.957605 11.920318 8.801837 29 C 6.601994 9.015982 8.588799 12.955281 9.583605 30 C 5.881984 8.223596 7.978634 12.750879 9.107993 31 C 4.530338 6.853396 6.614366 11.495438 7.766354 32 H 6.744669 7.907017 6.989555 8.709316 7.037612 33 H 5.728595 7.642002 7.202257 11.199013 8.034570 34 H 2.514401 4.260753 3.236247 7.105733 3.818026 35 H 2.123232 4.278625 4.344313 9.820733 5.712612 36 H 3.506030 1.079800 2.212300 6.626825 2.942286 37 H 4.849058 2.754755 2.734850 4.592828 2.163966 38 H 6.886006 5.087947 4.658288 2.677173 3.413825 39 H 6.188608 5.895571 4.641062 2.680380 3.412942 40 H 3.777459 4.040112 2.689218 4.604241 2.152898 41 H 4.935870 7.197637 6.343841 9.830947 6.973069 42 H 7.668529 10.084852 9.667883 13.976544 10.656969 43 H 6.515881 8.766907 8.664976 13.630431 9.869261 44 H 3.389426 5.129159 4.986768 9.835601 6.091437 45 H 2.559611 3.909668 3.504036 8.073631 4.430532 46 H 2.772372 4.832957 4.217784 8.601829 5.111083 47 H 2.707243 4.530657 4.432226 9.473246 5.616568 48 H 3.445027 5.740468 5.429932 10.267111 6.549770 21 22 23 24 25 21 C 0.000000 22 C 1.387772 0.000000 23 C 2.418504 1.405638 0.000000 24 C 2.792208 2.428809 1.404591 0.000000 25 C 2.418283 2.793814 2.419433 1.388826 0.000000 26 C 8.053383 9.093428 9.050379 7.937983 6.728497 27 C 8.746567 9.653816 9.412428 8.188665 7.105269 28 C 10.133079 11.042277 10.780714 9.538568 8.478074 29 C 10.876582 11.885697 11.752892 10.567304 9.425369 30 C 10.335728 11.444281 11.474037 10.382552 9.152208 31 C 8.971958 10.103338 10.190738 9.147958 7.886184 32 H 7.819593 8.237974 7.930818 7.148789 6.671616 33 H 9.067339 10.011246 10.040461 9.114627 8.073222 34 H 5.147465 6.026479 5.858941 4.729430 3.551700 35 H 6.821724 8.091069 8.418637 7.551404 6.174696 36 H 2.940551 4.265228 5.291254 5.296912 4.296621 37 H 1.084983 2.135920 3.396208 3.876893 3.406185 38 H 2.150606 1.084546 2.158896 3.410371 3.878319 39 H 3.876755 3.410666 2.158107 1.084560 2.150652 40 H 3.399157 3.877329 3.402213 2.146261 1.083532 41 H 8.321816 9.114125 8.739799 7.463311 6.482034 42 H 11.955584 12.953967 12.793776 11.589136 10.468806 43 H 11.048613 12.209739 12.324837 11.281286 10.018221 44 H 7.057551 8.208781 8.518403 7.736035 6.505583 45 H 5.378466 6.472397 6.764862 6.035910 4.848730 46 H 6.473804 7.459013 7.334986 6.168076 4.937796 47 H 6.824346 7.978763 8.128611 7.150575 5.837301 48 H 7.862550 8.963266 8.959835 7.836730 6.554539 26 27 28 29 30 26 C 0.000000 27 C 1.398013 0.000000 28 C 2.413123 1.389586 0.000000 29 C 2.832459 2.435900 1.389671 0.000000 30 C 2.450533 2.795535 2.389653 1.394597 0.000000 31 C 1.398309 2.385179 2.727755 2.398777 1.387524 32 H 5.619963 5.566954 6.388184 7.178617 7.220873 33 H 3.040826 3.466343 3.848203 3.886715 3.501024 34 H 3.210657 3.628421 5.017600 5.901197 5.656769 35 H 2.762177 4.047294 5.004800 5.057596 4.098760 36 H 7.316623 8.354027 9.642398 10.053924 9.216586 37 H 8.355956 9.188100 10.558404 11.186720 10.522192 38 H 10.071142 10.675825 12.064706 12.877527 12.390320 39 H 8.159586 8.226270 9.525888 10.649117 10.605804 40 H 5.909869 6.172522 7.526150 8.524339 8.342730 41 H 2.150432 1.081447 2.149004 3.409447 3.876818 42 H 3.915779 3.409239 2.147459 1.083646 2.170178 43 H 3.415476 3.878819 3.389004 2.170910 1.083974 44 H 2.732201 3.971338 4.899699 4.951220 4.021772 45 H 3.465768 4.491251 5.710108 6.127508 5.422595 46 H 3.343237 3.696605 4.802565 5.514821 5.284741 47 H 4.029845 4.761744 5.693656 6.025065 5.464475 48 H 2.683911 3.214728 3.977915 4.307363 3.921182 31 32 33 34 35 31 C 0.000000 32 H 6.492366 0.000000 33 H 3.049506 4.167512 0.000000 34 H 4.450528 4.850470 4.837440 0.000000 35 H 2.823057 7.142285 4.808757 3.540297 0.000000 36 H 7.849758 8.709789 8.575383 5.297437 5.225758 37 H 9.138619 8.306296 9.271386 5.685588 6.839207 38 H 11.035641 9.001679 10.862424 7.051383 8.963056 39 H 9.445585 7.171231 9.363662 5.001498 8.085709 40 H 7.132499 6.299392 7.467380 2.758335 5.626872 41 H 3.373411 5.191509 4.010198 3.191286 4.535692 42 H 3.394544 7.951820 4.648336 6.953974 6.066659 43 H 2.135879 8.022409 4.054670 6.574245 4.564591 44 H 2.790412 5.176957 2.743315 3.623517 2.607369 45 H 4.100659 4.598690 3.821920 2.525921 3.060574 46 H 4.282093 7.318606 6.160204 2.701899 3.063270 47 H 4.464909 8.552356 6.812137 3.961953 2.527606 48 H 3.114066 7.835420 5.677836 3.793595 2.481130 36 37 38 39 40 36 H 0.000000 37 H 2.321965 0.000000 38 H 4.728375 2.462255 0.000000 39 H 6.310904 4.961387 4.304744 0.000000 40 H 4.765428 4.301755 4.961842 2.477431 0.000000 41 H 8.273342 8.874565 10.158218 7.397029 5.503536 42 H 11.118788 12.270315 13.950141 11.630956 9.548873 43 H 9.709774 11.150169 13.123277 11.558654 9.252385 44 H 6.020482 7.075912 9.017782 8.246713 6.062902 45 H 4.815591 5.491953 7.295739 6.602502 4.533307 46 H 5.846257 6.913307 8.486596 6.389371 4.052652 47 H 5.426299 7.016997 8.912517 7.562513 5.170884 48 H 6.740788 8.147265 9.955632 8.096600 5.710765 41 42 43 44 45 41 H 0.000000 42 H 4.290713 0.000000 43 H 4.960195 2.535943 0.000000 44 H 4.460585 5.947602 4.496222 0.000000 45 H 4.572977 7.182744 6.065750 1.774784 0.000000 46 H 3.534581 6.478267 6.118727 4.773197 4.395325 47 H 4.928969 6.947941 6.045432 4.954001 4.848374 48 H 3.564946 5.211619 4.622978 4.450479 4.752119 46 47 48 46 H 0.000000 47 H 1.778677 0.000000 48 H 1.773257 1.774345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320723 0.0727650 0.0651047 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8472013360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7885628718 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000519 0.000229 -0.000344 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48119986 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003519 -0.000028613 -0.000034987 2 9 0.000019206 0.000033956 0.000010869 3 9 0.000003950 -0.000002947 -0.000004149 4 8 0.000046633 0.000086916 0.000042178 5 7 -0.000042551 0.000091332 0.000047752 6 7 0.000017148 -0.000028459 -0.000035098 7 7 0.000011798 -0.000003124 -0.000013234 8 7 0.000007005 0.000044022 0.000012631 9 7 0.027137890 -0.015869048 0.024740974 10 6 -0.000006306 0.000001138 0.000007404 11 6 -0.000014404 -0.000015515 0.000009654 12 6 -0.000026559 -0.000040896 0.000012546 13 6 0.000001750 -0.000048647 -0.000022621 14 6 -0.000032459 -0.000045054 0.000025914 15 6 -0.000020531 0.000016936 0.000015914 16 6 -0.000042919 0.000018317 0.000004614 17 6 0.000017977 -0.000019615 -0.000015231 18 6 -0.000049647 -0.000034132 -0.000013929 19 6 -0.026546282 0.015539664 -0.024198596 20 6 0.000088550 -0.000024889 0.000070468 21 6 -0.000067106 0.000038924 -0.000138945 22 6 0.000402500 -0.000157547 -0.000153535 23 6 -0.000768484 0.000419173 -0.000707111 24 6 -0.000089568 -0.000056025 0.000449756 25 6 -0.000096529 0.000126268 -0.000030039 26 6 -0.000001312 0.000005313 0.000000854 27 6 -0.000004350 0.000002395 0.000011765 28 6 -0.000008890 -0.000014963 -0.000006224 29 6 0.000011185 0.000035376 0.000011697 30 6 -0.000008603 -0.000003435 0.000011173 31 6 -0.000005584 -0.000019526 -0.000009628 32 1 0.000004065 -0.000003558 -0.000007517 33 1 0.000006052 0.000012375 0.000001509 34 1 -0.000051799 -0.000086107 -0.000028956 35 1 0.000038225 0.000038081 -0.000036474 36 1 0.000015141 0.000044537 0.000014977 37 1 -0.000015418 -0.000012786 -0.000004929 38 1 -0.000005702 0.000003585 0.000018464 39 1 0.000018341 -0.000000867 -0.000006432 40 1 -0.000017915 -0.000016535 -0.000007334 41 1 0.000016258 0.000023401 0.000004130 42 1 -0.000009072 -0.000027756 -0.000011539 43 1 0.000004823 0.000001047 -0.000007312 44 1 -0.000004873 -0.000020688 -0.000030118 45 1 0.000051026 0.000012344 0.000009156 46 1 0.000006608 0.000002593 -0.000014406 47 1 0.000009930 -0.000010645 0.000008779 48 1 0.000004325 -0.000006315 -0.000004835 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137890 RMS 0.004665179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040005177 RMS 0.002481881 Search for a local minimum. Step number 108 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311876 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31668 -0.00002 0.00000 -0.00003 -0.00003 3.31666 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58090 -0.00000 0.00000 -0.00000 -0.00000 2.58089 R4 2.54677 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66332 -0.00000 0.00000 -0.00000 -0.00000 2.66331 R6 1.84276 0.00001 0.00000 0.00002 0.00002 1.84278 R7 2.57167 -0.00000 0.00000 -0.00000 -0.00000 2.57166 R8 2.55913 -0.00000 0.00000 -0.00000 -0.00000 2.55913 R9 2.73518 0.00001 0.00000 0.00001 0.00001 2.73519 R10 2.50382 -0.00000 0.00000 -0.00000 -0.00000 2.50382 R11 2.57874 -0.00000 0.00000 -0.00000 -0.00000 2.57874 R12 2.49805 0.00000 0.00000 0.00001 0.00001 2.49805 R13 2.46453 0.00001 0.00000 0.00001 0.00001 2.46455 R14 2.61735 0.00000 0.00000 0.00001 0.00001 2.61736 R15 2.16802 0.04001 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94976 0.00000 0.00000 0.00000 0.00000 2.94977 R19 2.06195 -0.00000 0.00000 -0.00000 -0.00000 2.06195 R20 2.06028 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R21 2.97274 0.00000 0.00000 0.00000 0.00000 2.97274 R22 2.88791 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91132 -0.00001 0.00000 -0.00001 -0.00001 2.91131 R24 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R27 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06482 R29 2.59523 -0.00001 0.00000 -0.00002 -0.00002 2.59522 R30 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78233 0.00005 0.00000 0.00007 0.00007 2.78240 R32 2.70675 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65635 -0.00012 0.00000 -0.00015 -0.00015 2.65621 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62251 0.00012 0.00000 0.00015 0.00015 2.62266 R36 2.05032 0.00001 0.00000 0.00001 0.00001 2.05033 R37 2.65627 -0.00034 0.00000 -0.00042 -0.00042 2.65585 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65429 -0.00034 0.00000 -0.00043 -0.00043 2.65386 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04955 R42 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R43 2.64186 -0.00000 0.00000 -0.00000 -0.00000 2.64186 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63541 0.00000 0.00000 0.00000 0.00000 2.63541 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62204 -0.00000 0.00000 -0.00000 -0.00000 2.62204 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55633 A2 1.86847 -0.00001 0.00000 -0.00001 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-0.00001 -0.00001 3.13386 D122 0.00178 0.00000 0.00000 0.00000 0.00000 0.00178 D123 -0.00769 -0.00002 0.00000 -0.00002 -0.00002 -0.00771 D124 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032640 0.000006 NO RMS Displacement 0.003119 0.000004 NO Predicted change in Energy=-2.405528D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012061 7.924991 6.659773 2 9 0 -2.053247 10.789143 2.831731 3 9 0 2.377940 9.531528 -0.064218 4 8 0 1.079376 8.397407 4.426826 5 7 0 1.116040 11.145937 5.106538 6 7 0 2.107659 10.853292 5.991415 7 7 0 2.786512 12.452775 4.525195 8 7 0 -0.512124 7.354646 6.481206 9 7 0 3.798181 4.317487 12.036414 10 6 0 3.079122 11.664992 5.600338 11 6 0 1.547201 12.092473 4.239290 12 6 0 -0.122406 10.396900 5.119500 13 6 0 -0.071309 9.166362 4.160475 14 6 0 -1.366095 8.292277 4.345319 15 6 0 -1.341031 7.063377 3.416544 16 6 0 -1.496112 7.844126 5.779017 17 6 0 -2.217263 7.249453 8.039911 18 6 0 -0.890821 7.017519 7.770115 19 6 0 3.002182 4.783169 11.310359 20 6 0 0.108210 6.453115 8.692769 21 6 0 -0.127227 6.391074 10.077125 22 6 0 0.814811 5.843432 10.936651 23 6 0 2.027189 5.349076 10.425822 24 6 0 2.277141 5.416389 9.045521 25 6 0 1.326410 5.962444 8.192885 26 6 0 0.043070 9.656679 2.717579 27 6 0 1.171344 9.352293 1.950257 28 6 0 1.279857 9.840074 0.653628 29 6 0 0.299767 10.635210 0.071937 30 6 0 -0.831027 10.946769 0.826350 31 6 0 -0.936379 10.455841 2.119839 32 1 0 4.030838 11.695418 6.112346 33 1 0 0.931599 12.474364 3.437265 34 1 0 0.969568 8.017675 5.318272 35 1 0 -2.230887 8.912578 4.097750 36 1 0 -2.763340 7.041534 8.947950 37 1 0 -1.046378 6.792172 10.491227 38 1 0 0.625733 5.802668 12.003822 39 1 0 3.213797 5.038364 8.650465 40 1 0 1.517854 6.008978 7.127414 41 1 0 1.961191 8.747214 2.373988 42 1 0 0.426861 10.997634 -0.941367 43 1 0 -1.630340 11.562273 0.429799 44 1 0 -0.947691 11.055778 4.844985 45 1 0 -0.266712 10.058969 6.145962 46 1 0 -0.444225 6.472260 3.611616 47 1 0 -2.222330 6.438051 3.582479 48 1 0 -1.329807 7.376826 2.369875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876125 0.000000 3 F 8.766136 5.440913 0.000000 4 O 4.684985 4.251829 4.810611 0.000000 5 N 5.461525 3.917452 5.561963 2.831566 0.000000 6 N 5.935755 5.225022 6.204096 3.088151 1.360866 7 N 7.660333 5.390618 5.455578 4.401136 2.199151 8 N 2.570381 5.243042 7.478895 2.800125 4.349082 9 N 9.396901 12.682576 13.252495 9.052264 10.091818 10 C 7.225823 5.896906 6.093482 4.006648 2.089724 11 C 6.634268 4.079597 5.076293 3.729282 1.354234 12 C 4.102789 3.019252 5.819926 2.433526 1.447403 13 C 4.054074 2.885664 4.896959 1.409365 2.494704 14 C 2.863704 2.999577 5.915873 2.449086 3.857955 15 C 3.748767 3.838045 5.660232 2.942563 5.055747 16 C 1.755099 4.203572 7.211033 2.961026 4.263510 17 C 1.729981 6.299321 9.591699 5.023944 5.907468 18 C 2.560473 6.321710 8.853351 4.118659 5.307162 19 C 8.226184 11.554922 12.341702 8.008928 9.084588 20 C 4.004445 7.604262 9.555790 4.787662 5.991607 21 C 4.727944 8.691852 10.908032 6.116138 6.990076 22 C 6.104876 9.918444 11.707457 6.997900 7.886540 23 C 6.797977 10.193846 11.298534 6.795486 7.920137 24 C 6.321434 9.286006 9.996593 5.626140 7.049217 25 C 5.002434 7.966246 9.056702 4.491467 6.036422 26 C 5.279532 2.385382 3.633962 2.362461 3.012686 27 C 6.458917 3.638615 2.355018 2.655873 3.630748 28 C 7.626393 4.093219 1.347698 4.044564 4.643330 29 C 7.855767 3.629991 2.357002 4.957884 5.125851 30 C 6.922202 2.353768 3.618492 4.807527 4.706458 31 C 5.596844 1.365751 4.075435 3.690882 3.689042 32 H 8.007386 6.971360 6.750143 4.735925 3.132032 33 H 6.828895 3.480797 4.797142 4.197934 2.141310 34 H 4.202568 4.795970 5.765975 0.975157 3.138839 35 H 2.854737 2.270651 6.240702 3.366234 4.148189 36 H 2.465382 7.208116 10.670146 6.086495 6.830239 37 H 4.452777 8.698128 11.430112 6.623637 7.254391 38 H 6.804165 10.778178 12.751950 8.021804 8.738619 39 H 7.145402 9.729896 9.840370 5.803280 7.366305 40 H 4.940640 7.352253 8.054047 3.631808 5.534775 41 H 6.616437 4.527109 2.594933 2.261440 3.732959 42 H 8.890706 4.520031 2.593370 6.000371 6.088852 43 H 7.345172 2.558487 4.520430 5.773661 5.439469 44 H 4.166162 2.312258 6.122372 3.369094 2.082192 45 H 3.514940 3.835229 6.770429 2.743751 2.043013 46 H 4.242107 4.672542 5.552972 2.586913 5.149027 47 H 3.507763 4.418621 6.635547 3.931064 5.969226 48 H 4.640441 3.518605 4.931018 3.328182 5.260959 6 7 8 9 10 6 N 0.000000 7 N 2.273541 0.000000 8 N 4.398146 6.379491 0.000000 9 N 9.061823 11.118670 7.659204 0.000000 10 C 1.324967 1.364608 5.679090 9.794180 0.000000 11 C 2.218022 1.321912 5.631519 11.238882 2.093316 12 C 2.437565 3.611320 3.355805 10.008695 3.476931 13 C 3.308470 4.370432 2.976982 10.025715 4.271015 14 C 4.619026 5.881007 2.484036 10.080757 5.719286 15 C 5.734709 6.878324 3.188115 10.404498 6.744003 16 C 4.699719 6.415028 1.304182 8.923102 5.963531 17 C 5.990739 8.029045 2.312602 7.794487 7.314383 18 C 5.183418 7.320813 1.385046 6.890444 6.485938 19 C 8.120206 10.242452 6.502581 1.173725 8.942581 20 C 5.536847 7.780611 2.467505 5.418188 6.749305 21 C 6.449739 8.721125 3.742626 4.852567 7.624730 22 C 7.157200 9.416889 4.888304 3.526824 8.215467 23 C 7.068722 9.265879 5.102001 2.606645 8.017647 24 C 6.238285 8.378755 4.255884 3.530806 7.180355 25 C 5.420076 7.596595 2.871982 4.856774 6.504795 26 C 4.051223 4.314175 4.446626 11.377545 4.643407 27 C 4.411422 4.341897 5.230121 11.574978 4.723482 28 C 5.495801 4.907672 6.584011 12.899951 5.571141 29 C 6.193242 5.414698 7.245688 13.975022 6.272837 30 C 5.943274 5.388516 6.706895 13.821812 6.212574 31 C 4.940976 4.861420 5.368326 12.587054 5.449786 32 H 2.102954 2.154294 6.294193 9.464808 1.081130 33 H 3.245716 2.150526 6.128738 12.194151 3.153700 34 H 3.128753 4.858022 1.996856 8.174710 4.222878 35 H 5.116183 6.155486 3.325983 10.976654 6.166827 36 H 6.855453 8.924301 3.354227 7.746780 8.168062 37 H 6.832932 9.073423 4.084369 5.655212 8.042694 38 H 7.990867 10.238299 5.848303 3.503035 9.021673 39 H 6.489028 8.495524 4.894215 3.510815 7.296137 40 H 5.010563 7.064245 2.519766 5.670919 6.063003 41 H 4.188412 4.363489 4.992572 10.787006 4.491384 42 H 7.135081 6.129331 8.321517 14.980420 7.090399 43 H 6.738461 6.088829 7.454801 14.719690 6.994573 44 H 3.269628 3.999768 4.070051 10.938214 4.142092 45 H 2.508480 4.204684 2.736052 9.175261 3.751216 46 H 5.600804 6.858488 3.002959 9.675655 6.582816 47 H 6.636726 7.883789 3.488205 10.593034 7.713499 48 H 6.084205 6.881479 4.191914 11.362121 6.947152 11 12 13 14 15 11 C 0.000000 12 C 2.537189 0.000000 13 C 3.344833 1.560949 0.000000 14 C 4.789574 2.564284 1.573106 0.000000 15 C 5.857525 3.936684 2.566744 1.540600 0.000000 16 C 5.448024 2.972992 2.529436 1.507725 2.492970 17 C 7.216007 4.777410 4.830081 3.932173 4.709345 18 C 6.645738 4.363076 4.280027 3.685122 4.377028 19 C 10.273408 8.922094 8.931941 8.939098 9.293824 20 C 7.328474 5.326807 5.285416 4.945343 5.505567 21 C 8.330064 6.373751 6.535449 6.164654 6.803576 22 C 9.189208 7.446589 7.598923 7.361987 7.917571 23 C 9.163895 7.632715 7.630854 7.559717 7.963272 24 C 8.258496 6.780630 6.590993 6.605740 6.891234 25 C 7.297734 5.586516 5.336576 5.242277 5.580388 26 C 3.242083 2.518835 1.528215 2.548896 3.021507 27 C 3.590199 3.578980 2.542405 3.646718 3.701508 28 C 4.242847 4.713852 3.818051 4.798470 4.713046 29 C 4.587651 5.070790 4.360201 5.150361 5.161067 30 C 4.314715 4.385845 3.855310 4.440244 4.695737 31 C 3.652233 3.108697 2.564235 3.133437 3.654313 32 H 3.135992 4.463332 5.199378 6.620471 7.588157 33 H 1.080764 2.873448 3.531534 4.857346 5.868906 34 H 4.254626 2.625381 1.934787 2.545067 3.141038 35 H 4.940214 2.773604 2.175344 1.092671 2.162274 36 H 8.140284 5.734984 5.889129 4.969997 5.711383 37 H 8.596892 6.534771 6.831248 6.334408 7.086008 38 H 10.034875 8.310269 8.562616 8.295674 8.899376 39 H 8.485073 7.232695 6.927647 7.077969 7.227798 40 H 6.734317 5.096668 4.614893 4.612014 4.801618 41 H 3.852467 3.821084 2.738299 3.894091 3.850572 42 H 5.412305 6.115283 5.443393 6.203442 6.131494 43 H 4.988998 5.062139 4.699884 5.108228 5.407810 44 H 2.768770 1.091134 2.192371 2.839307 4.258454 45 H 3.325780 1.090250 2.185655 2.751755 4.192548 46 H 5.995544 4.216643 2.774617 2.168093 1.091665 47 H 6.827390 4.737573 3.522024 2.180188 1.093277 48 H 5.831742 4.259002 2.827102 2.177555 1.092654 16 17 18 19 20 16 C 0.000000 17 C 2.446495 0.000000 18 C 2.239225 1.373329 0.000000 19 C 7.758856 6.634832 5.716740 0.000000 20 C 3.605372 2.543267 1.472381 4.244475 0.000000 21 C 4.739086 3.042253 2.509542 3.728194 1.405603 22 C 5.995359 4.422835 3.783465 2.459351 2.430227 23 C 6.342847 5.226794 4.283837 1.432923 2.811557 24 C 5.549900 4.956918 3.771771 2.460924 2.429710 25 C 4.163426 3.773250 2.491592 3.730623 1.405223 26 C 3.876445 6.263470 5.776282 10.312289 6.780115 27 C 4.904008 7.279319 6.601095 10.575461 7.415993 28 C 6.161121 8.573117 7.957578 11.920763 8.801819 29 C 6.601976 9.015953 8.588780 12.955754 9.583598 30 C 5.881976 8.223580 7.978625 12.751389 9.107999 31 C 4.530336 6.853382 6.614360 11.495962 7.766363 32 H 6.744682 7.907015 6.989540 8.709573 7.037566 33 H 5.728585 7.641949 7.202220 11.199438 8.034534 34 H 2.514355 4.260678 3.236185 7.106240 3.817985 35 H 2.123239 4.278646 4.344341 9.821343 5.712665 36 H 3.506017 1.079798 2.212283 6.627400 2.942304 37 H 4.849102 2.754819 2.734854 4.593246 2.163905 38 H 6.886071 5.088065 4.658334 2.677271 3.413794 39 H 6.188760 5.895601 4.641117 2.680474 3.412913 40 H 3.777556 4.040116 2.689227 4.604657 2.152833 41 H 4.935862 7.197601 6.343817 9.831381 6.973050 42 H 7.668507 10.084821 9.667861 13.977005 10.656959 43 H 6.515886 8.766909 8.664982 13.630961 9.869282 44 H 3.389379 5.129081 4.986698 9.836066 6.091377 45 H 2.559610 3.909613 3.503970 8.074078 4.430460 46 H 2.772383 4.832959 4.217805 8.602407 5.111132 47 H 2.707253 4.530685 4.432268 9.473875 5.616646 48 H 3.445037 5.740481 5.429955 10.267689 6.549818 21 22 23 24 25 21 C 0.000000 22 C 1.387852 0.000000 23 C 2.418441 1.405416 0.000000 24 C 2.791989 2.428404 1.404364 0.000000 25 C 2.418086 2.793590 2.419363 1.388903 0.000000 26 C 8.053328 9.093381 9.050369 7.938134 6.728545 27 C 8.746490 9.653730 9.412408 8.188828 7.105318 28 C 10.133004 11.042190 10.780692 9.538733 8.478123 29 C 10.876525 11.885639 11.752878 10.567465 9.425420 30 C 10.335692 11.444257 11.474033 10.382706 9.152261 31 C 8.971926 10.103324 10.190738 9.148107 7.886237 32 H 7.819530 8.237869 7.930747 7.148788 6.671550 33 H 9.067264 10.011178 10.040417 9.114715 8.073222 34 H 5.147375 6.026397 5.858929 4.729568 3.551720 35 H 6.821751 8.091137 8.418685 7.551562 6.174770 36 H 2.940616 4.265389 5.291283 5.296891 4.296581 37 H 1.084988 2.136009 3.396117 3.876676 3.406016 38 H 2.150659 1.084559 2.158682 3.409972 3.878107 39 H 3.876548 3.410266 2.157887 1.084573 2.150705 40 H 3.398983 3.877108 3.402115 2.146349 1.083534 41 H 8.321731 9.114019 8.739779 7.463483 6.482088 42 H 11.955525 12.953904 12.793758 11.589296 10.468854 43 H 11.048599 12.209744 12.324845 11.281443 10.018281 44 H 7.057472 8.208737 8.518339 7.736068 6.505538 45 H 5.378378 6.472337 6.764782 6.035907 4.848655 46 H 6.473784 7.459004 7.335042 6.168308 4.937924 47 H 6.824375 7.978825 8.128691 7.150795 5.837432 48 H 7.862544 8.963277 8.959881 7.836940 6.554648 26 27 28 29 30 26 C 0.000000 27 C 1.398012 0.000000 28 C 2.413124 1.389586 0.000000 29 C 2.832462 2.435900 1.389670 0.000000 30 C 2.450536 2.795534 2.389652 1.394597 0.000000 31 C 1.398311 2.385178 2.727754 2.398777 1.387524 32 H 5.619892 5.566860 6.388098 7.178542 7.220800 33 H 3.040852 3.466410 3.848298 3.886789 3.501039 34 H 3.210660 3.628422 5.017601 5.901200 5.656775 35 H 2.762144 4.047253 5.004752 5.057553 4.098731 36 H 7.316587 8.353984 9.642356 10.053892 9.216566 37 H 8.355950 9.188073 10.558381 11.186718 10.522210 38 H 10.071108 10.675754 12.064635 12.877485 12.390312 39 H 8.159748 8.226445 9.526066 10.649291 10.605972 40 H 5.909937 6.172583 7.526210 8.524407 8.342807 41 H 2.150435 1.081447 2.148999 3.409443 3.876817 42 H 3.915782 3.409236 2.147455 1.083647 2.170183 43 H 3.415483 3.878819 3.388999 2.170904 1.083974 44 H 2.732204 3.971350 4.899732 4.951264 4.021806 45 H 3.465776 4.491251 5.710124 6.127538 5.422629 46 H 3.343245 3.696589 4.802532 5.514799 5.284747 47 H 4.029846 4.761720 5.693614 6.025033 5.464477 48 H 2.683919 3.214702 3.977868 4.307331 3.921192 31 32 33 34 35 31 C 0.000000 32 H 6.492296 0.000000 33 H 3.049490 4.167505 0.000000 34 H 4.450535 4.850538 4.837531 0.000000 35 H 2.823038 7.142269 4.808730 3.540260 0.000000 36 H 7.849738 8.709773 8.575306 5.297359 5.225778 37 H 9.138639 8.306296 9.271358 5.685539 6.839279 38 H 11.035640 9.001597 10.862366 7.051316 8.963136 39 H 9.445745 7.171191 9.363759 5.001636 8.085873 40 H 7.132577 6.299290 7.467403 2.758346 5.626973 41 H 3.373413 5.191403 4.010270 3.191294 4.535661 42 H 3.394546 7.951756 4.648431 6.953976 6.066612 43 H 2.135885 8.022344 4.054663 6.574258 4.564581 44 H 2.790426 5.176977 2.743318 3.623528 2.607347 45 H 4.100686 4.598699 3.821926 2.525933 3.060616 46 H 4.282118 7.318554 6.160239 2.701814 3.063272 47 H 4.464933 8.552324 6.812153 3.961869 2.527619 48 H 3.114103 7.835359 5.677867 3.793529 2.481135 36 37 38 39 40 36 H 0.000000 37 H 2.322035 0.000000 38 H 4.728526 2.462319 0.000000 39 H 6.310892 4.961183 4.304329 0.000000 40 H 4.765412 4.301618 4.961634 2.477499 0.000000 41 H 8.273302 8.874527 10.158126 7.397213 5.503593 42 H 11.118755 12.270312 13.950096 11.631129 9.548936 43 H 9.709772 11.150211 13.123297 11.558823 9.252473 44 H 6.020387 7.075883 9.017748 8.246753 6.062886 45 H 4.815517 5.491919 7.295690 6.602496 4.533250 46 H 5.846266 6.913319 8.486595 6.389616 4.052804 47 H 5.426340 7.017055 8.912587 7.562744 5.171040 48 H 6.740809 8.147301 9.955654 8.096824 5.710898 41 42 43 44 45 41 H 0.000000 42 H 4.290704 0.000000 43 H 4.960194 2.535940 0.000000 44 H 4.460593 5.947659 4.496266 0.000000 45 H 4.572969 7.182783 6.065799 1.774796 0.000000 46 H 3.534568 6.478230 6.118746 4.773187 4.395327 47 H 4.928949 6.947892 6.045452 4.953991 4.848395 48 H 3.564919 5.211570 4.623006 4.450491 4.752146 46 47 48 46 H 0.000000 47 H 1.778673 0.000000 48 H 1.773250 1.774346 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319320 0.0727129 0.0650539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9779479882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9193235936 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000534 -0.000243 0.000373 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48156990 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002660 -0.000042693 -0.000001714 2 9 0.000015755 0.000030715 0.000015350 3 9 -0.000003437 -0.000001114 0.000001654 4 8 0.000041716 0.000076262 0.000054520 5 7 -0.000049607 0.000087901 0.000046709 6 7 0.000018612 -0.000032609 -0.000030077 7 7 0.000003018 -0.000007307 -0.000012587 8 7 0.000014238 0.000031331 0.000006859 9 7 -0.015863894 0.009280585 -0.014471939 10 6 -0.000003293 0.000000464 0.000008640 11 6 -0.000009014 -0.000008598 0.000003808 12 6 -0.000018008 -0.000036096 0.000008281 13 6 0.000005673 -0.000041158 -0.000022708 14 6 -0.000032538 -0.000037405 0.000022592 15 6 -0.000021256 0.000008831 0.000016720 16 6 -0.000010472 0.000009094 0.000005323 17 6 -0.000020074 -0.000008461 -0.000007269 18 6 0.000009711 -0.000046383 -0.000004335 19 6 0.015521146 -0.009066655 0.014163558 20 6 -0.000033067 0.000039323 -0.000039591 21 6 0.000026249 -0.000035366 0.000063250 22 6 -0.000235017 0.000107022 0.000093736 23 6 0.000441151 -0.000287738 0.000404833 24 6 0.000027792 -0.000011765 -0.000278089 25 6 0.000096407 0.000032517 0.000034609 26 6 -0.000002767 0.000005678 -0.000001825 27 6 -0.000002494 -0.000000407 0.000011204 28 6 -0.000001230 -0.000016412 -0.000010479 29 6 0.000010334 0.000034746 0.000012216 30 6 -0.000006845 -0.000004154 0.000008904 31 6 -0.000003187 -0.000018324 -0.000010513 32 1 0.000003392 -0.000003630 -0.000006785 33 1 0.000004837 0.000012123 0.000001844 34 1 -0.000042866 -0.000074878 -0.000043293 35 1 0.000036295 0.000037945 -0.000035374 36 1 0.000010325 0.000044758 0.000018479 37 1 -0.000000485 -0.000022258 0.000010762 38 1 0.000006473 0.000002218 -0.000009837 39 1 -0.000005746 0.000006790 0.000010129 40 1 -0.000000023 -0.000023961 0.000001390 41 1 0.000016249 0.000023169 0.000003338 42 1 -0.000009517 -0.000026933 -0.000010839 43 1 0.000004402 0.000000943 -0.000006078 44 1 -0.000005646 -0.000020277 -0.000028835 45 1 0.000050180 0.000014254 0.000010965 46 1 0.000006666 0.000003306 -0.000014470 47 1 0.000009182 -0.000011442 0.000007171 48 1 0.000003343 -0.000003947 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.015863894 RMS 0.002727980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023392850 RMS 0.001451306 Search for a local minimum. Step number 109 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312381 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31666 0.00000 0.00000 0.00001 0.00001 3.31667 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58089 0.00000 0.00000 0.00001 0.00001 2.58090 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54677 R5 2.66331 0.00000 0.00000 0.00000 0.00000 2.66331 R6 1.84278 -0.00001 0.00000 -0.00001 -0.00001 1.84277 R7 2.57166 0.00000 0.00000 0.00001 0.00001 2.57167 R8 2.55913 0.00000 0.00000 0.00000 0.00000 2.55913 R9 2.73519 -0.00000 0.00000 -0.00000 -0.00000 2.73519 R10 2.50382 -0.00000 0.00000 -0.00000 -0.00000 2.50382 R11 2.57874 0.00000 0.00000 0.00000 0.00000 2.57874 R12 2.49805 -0.00000 0.00000 -0.00000 -0.00000 2.49805 R13 2.46455 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94977 0.00000 0.00000 0.00001 0.00001 2.94977 R19 2.06195 -0.00000 0.00000 -0.00000 -0.00000 2.06194 R20 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R21 2.97274 0.00001 0.00000 0.00002 0.00002 2.97276 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91131 -0.00000 0.00000 -0.00001 -0.00001 2.91130 R24 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84919 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06600 R28 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59522 0.00001 0.00000 0.00002 0.00002 2.59523 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04053 R31 2.78240 -0.00003 0.00000 -0.00007 -0.00007 2.78233 R32 2.70783 -0.00051 0.00000 -0.00109 -0.00109 2.70675 R33 2.65621 0.00007 0.00000 0.00014 0.00014 2.65635 R34 2.65549 0.00006 0.00000 0.00014 0.00014 2.65562 R35 2.62266 -0.00007 0.00000 -0.00015 -0.00015 2.62251 R36 2.05033 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R37 2.65585 0.00020 0.00000 0.00042 0.00042 2.65627 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65386 0.00020 0.00000 0.00043 0.00043 2.65429 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04955 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R43 2.64186 -0.00000 0.00000 -0.00000 -0.00000 2.64186 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63541 0.00000 0.00000 0.00000 0.00000 2.63541 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62204 -0.00000 0.00000 -0.00000 -0.00000 2.62204 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55633 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86846 -0.00000 0.00000 -0.00000 -0.00000 1.86846 A3 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A4 2.10176 -0.00001 0.00000 -0.00001 -0.00001 2.10174 A5 2.26511 0.00000 0.00000 0.00001 0.00001 2.26512 A6 1.78298 -0.00000 0.00000 -0.00000 -0.00000 1.78298 A7 1.78655 0.00000 0.00000 0.00000 0.00000 1.78655 A8 1.96720 -0.00001 0.00000 -0.00002 -0.00002 1.96719 A9 2.01418 -0.00000 0.00000 -0.00000 -0.00000 2.01417 A10 2.12103 0.00000 0.00000 0.00001 0.00001 2.12104 A11 2.14795 -0.00000 0.00000 -0.00001 -0.00001 2.14794 A12 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92888 A13 2.14225 0.00001 0.00000 0.00002 0.00002 2.14228 A14 2.21205 -0.00001 0.00000 -0.00002 -0.00002 2.21202 A15 1.95460 -0.00001 0.00000 -0.00001 -0.00001 1.95459 A16 1.90966 0.00000 0.00000 0.00000 0.00000 1.90966 A17 1.85677 -0.00001 0.00000 -0.00002 -0.00002 1.85674 A18 1.92433 -0.00001 0.00000 -0.00002 -0.00002 1.92431 A19 1.91604 0.00001 0.00000 0.00002 0.00002 1.91606 A20 1.90067 0.00002 0.00000 0.00003 0.00003 1.90070 A21 1.91849 -0.00000 0.00000 -0.00001 -0.00001 1.91848 A22 1.92478 0.00000 0.00000 0.00000 0.00000 1.92479 A23 1.86751 0.00000 0.00000 0.00001 0.00001 1.86752 A24 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A25 1.90668 0.00001 0.00000 0.00002 0.00002 1.90670 A26 1.92924 -0.00001 0.00000 -0.00003 -0.00003 1.92922 A27 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A28 1.92609 0.00000 0.00000 0.00001 0.00001 1.92610 A29 1.88532 -0.00002 0.00000 -0.00004 -0.00004 1.88528 A30 1.91513 0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90617 0.00001 0.00000 0.00001 0.00001 1.90618 A32 1.89224 0.00001 0.00000 0.00001 0.00001 1.89226 A33 1.91513 0.00000 0.00000 0.00001 0.00001 1.91514 A34 1.93011 0.00001 0.00000 0.00001 0.00001 1.93013 A35 1.92712 0.00000 0.00000 0.00001 0.00001 1.92713 A36 1.90222 -0.00001 0.00000 -0.00001 -0.00001 1.90220 A37 1.89449 -0.00001 0.00000 -0.00002 -0.00002 1.89447 A38 1.89415 0.00000 0.00000 0.00000 0.00000 1.89416 A39 1.98098 0.00000 0.00000 0.00000 0.00000 1.98099 A40 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A41 2.16334 -0.00000 0.00000 -0.00000 -0.00000 2.16334 A42 1.93153 -0.00001 0.00000 -0.00002 -0.00002 1.93152 A43 2.11032 0.00000 0.00000 0.00001 0.00001 2.11033 A44 2.24099 0.00000 0.00000 0.00001 0.00001 2.24100 A45 1.98864 0.00001 0.00000 0.00002 0.00002 1.98866 A46 2.08395 -0.00001 0.00000 -0.00001 -0.00001 2.08394 A47 2.21053 -0.00000 0.00000 -0.00001 -0.00001 2.21052 A48 2.11816 -0.00002 0.00000 -0.00004 -0.00004 2.11811 A49 2.09341 -0.00002 0.00000 -0.00005 -0.00005 2.09336 A50 2.07162 0.00004 0.00000 0.00009 0.00009 2.07171 A51 2.11027 0.00001 0.00000 0.00003 0.00003 2.11030 A52 2.09610 0.00001 0.00000 0.00002 0.00002 2.09612 A53 2.07662 -0.00002 0.00000 -0.00005 -0.00005 2.07657 A54 2.09351 -0.00004 0.00000 -0.00008 -0.00008 2.09343 A55 2.10121 0.00002 0.00000 0.00005 0.00005 2.10126 A56 2.08842 0.00002 0.00000 0.00003 0.00003 2.08845 A57 2.09614 -0.00001 0.00000 -0.00002 -0.00002 2.09613 A58 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A59 2.08739 0.00001 0.00000 0.00002 0.00002 2.08741 A60 2.09484 -0.00004 0.00000 -0.00009 -0.00009 2.09475 A61 2.08864 0.00001 0.00000 0.00003 0.00003 2.08868 A62 2.09970 0.00003 0.00000 0.00006 0.00006 2.09976 A63 2.10867 0.00001 0.00000 0.00003 0.00003 2.10871 A64 2.08057 0.00000 0.00000 0.00001 0.00001 2.08057 A65 2.09393 -0.00002 0.00000 -0.00004 -0.00004 2.09389 A66 2.10455 -0.00000 0.00000 -0.00000 -0.00000 2.10455 A67 2.13477 -0.00000 0.00000 -0.00000 -0.00000 2.13477 A68 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A70 2.09002 0.00001 0.00000 0.00002 0.00002 2.09004 A71 2.10015 -0.00001 0.00000 -0.00001 -0.00001 2.10014 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06378 A76 2.09446 -0.00000 0.00000 -0.00001 -0.00001 2.09445 A77 2.12495 0.00000 0.00000 0.00001 0.00001 2.12495 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12570 -0.00001 0.00000 -0.00001 -0.00001 2.12569 A80 2.07825 0.00001 0.00000 0.00002 0.00002 2.07827 A81 2.08227 -0.00000 0.00000 -0.00001 -0.00001 2.08227 A82 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 A83 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A84 3.13957 0.00000 0.00000 0.00001 0.00001 3.13958 A85 3.14462 0.00000 0.00000 0.00000 0.00000 3.14462 D1 -0.00069 0.00001 0.00000 0.00002 0.00002 -0.00067 D2 3.13308 0.00001 0.00000 0.00003 0.00003 3.13310 D3 0.00786 -0.00001 0.00000 -0.00003 -0.00003 0.00783 D4 -3.10786 -0.00003 0.00000 -0.00006 -0.00006 -3.10792 D5 1.16079 0.00005 0.00000 0.00012 0.00012 1.16090 D6 -0.95478 0.00005 0.00000 0.00011 0.00011 -0.95466 D7 -3.05390 0.00006 0.00000 0.00014 0.00014 -3.05376 D8 0.01076 0.00000 0.00000 0.00000 0.00000 0.01076 D9 3.06312 -0.00002 0.00000 -0.00005 -0.00005 3.06307 D10 -0.01315 0.00000 0.00000 0.00000 0.00000 -0.01315 D11 3.12861 -0.00001 0.00000 -0.00001 -0.00001 3.12860 D12 -3.05458 0.00003 0.00000 0.00006 0.00006 -3.05452 D13 0.08718 0.00002 0.00000 0.00005 0.00005 0.08723 D14 -1.59144 0.00003 0.00000 0.00007 0.00007 -1.59137 D15 2.55261 0.00005 0.00000 0.00010 0.00010 2.55271 D16 0.50199 0.00003 0.00000 0.00007 0.00007 0.50206 D17 1.44066 0.00000 0.00000 0.00001 0.00001 1.44067 D18 -0.69847 0.00002 0.00000 0.00004 0.00004 -0.69844 D19 -2.74909 0.00000 0.00000 0.00001 0.00001 -2.74909 D20 -0.00536 -0.00000 0.00000 -0.00001 -0.00001 -0.00537 D21 3.12868 0.00001 0.00000 0.00002 0.00002 3.12870 D22 -0.00215 0.00000 0.00000 0.00001 0.00001 -0.00214 D23 -3.13606 -0.00001 0.00000 -0.00002 -0.00002 -3.13608 D24 0.00906 -0.00000 0.00000 -0.00000 -0.00000 0.00906 D25 -3.13271 0.00000 0.00000 0.00001 0.00001 -3.13270 D26 -0.00673 -0.00000 0.00000 -0.00000 -0.00000 -0.00673 D27 -3.14036 -0.00001 0.00000 -0.00001 -0.00001 -3.14038 D28 0.01315 -0.00001 0.00000 -0.00002 -0.00002 0.01313 D29 -3.13926 0.00000 0.00000 0.00001 0.00001 -3.13926 D30 0.89966 0.00002 0.00000 0.00005 0.00005 0.89971 D31 3.02016 0.00002 0.00000 0.00005 0.00005 3.02021 D32 -1.14455 0.00002 0.00000 0.00003 0.00003 -1.14451 D33 3.03042 0.00001 0.00000 0.00003 0.00003 3.03046 D34 -1.13226 0.00002 0.00000 0.00004 0.00004 -1.13222 D35 0.98622 0.00001 0.00000 0.00002 0.00002 0.98623 D36 -1.15877 0.00003 0.00000 0.00007 0.00007 -1.15870 D37 0.96173 0.00004 0.00000 0.00008 0.00008 0.96181 D38 3.08021 0.00003 0.00000 0.00006 0.00006 3.08027 D39 -1.01891 0.00001 0.00000 0.00003 0.00003 -1.01888 D40 1.10871 0.00002 0.00000 0.00004 0.00004 1.10875 D41 -3.10863 0.00002 0.00000 0.00004 0.00004 -3.10859 D42 -3.13564 0.00002 0.00000 0.00003 0.00003 -3.13560 D43 -1.00802 0.00002 0.00000 0.00004 0.00004 -1.00798 D44 1.05783 0.00002 0.00000 0.00004 0.00004 1.05787 D45 1.04266 0.00001 0.00000 0.00003 0.00003 1.04269 D46 -3.11291 0.00002 0.00000 0.00004 0.00004 -3.11287 D47 -1.04706 0.00002 0.00000 0.00003 0.00003 -1.04703 D48 -0.03608 0.00001 0.00000 0.00002 0.00002 -0.03606 D49 -3.14053 0.00001 0.00000 0.00001 0.00001 -3.14052 D50 2.04008 0.00001 0.00000 0.00003 0.00003 2.04011 D51 -1.06437 0.00001 0.00000 0.00002 0.00002 -1.06435 D52 -2.13235 0.00001 0.00000 0.00003 0.00003 -2.13232 D53 1.04639 0.00001 0.00000 0.00002 0.00002 1.04640 D54 0.99893 -0.00000 0.00000 -0.00000 -0.00000 0.99893 D55 3.09790 -0.00000 0.00000 -0.00000 -0.00000 3.09790 D56 -1.08859 0.00001 0.00000 0.00001 0.00001 -1.08857 D57 -1.13506 -0.00001 0.00000 -0.00001 -0.00001 -1.13508 D58 0.96391 -0.00001 0.00000 -0.00001 -0.00001 0.96390 D59 3.06060 0.00000 0.00000 0.00000 0.00000 3.06061 D60 3.07618 -0.00002 0.00000 -0.00004 -0.00004 3.07614 D61 -1.10804 -0.00002 0.00000 -0.00004 -0.00004 -1.10807 D62 0.98866 -0.00001 0.00000 -0.00002 -0.00002 0.98864 D63 2.35317 0.00001 0.00000 0.00002 0.00002 2.35319 D64 -0.79707 0.00001 0.00000 0.00003 0.00003 -0.79705 D65 -1.78895 0.00001 0.00000 0.00003 0.00003 -1.78892 D66 1.34398 0.00002 0.00000 0.00004 0.00004 1.34402 D67 0.29157 0.00003 0.00000 0.00006 0.00006 0.29162 D68 -2.85868 0.00003 0.00000 0.00006 0.00006 -2.85862 D69 -0.01338 0.00002 0.00000 0.00003 0.00003 -0.01334 D70 3.13996 0.00000 0.00000 0.00001 0.00001 3.13997 D71 3.09989 0.00003 0.00000 0.00007 0.00007 3.09996 D72 -0.02995 0.00002 0.00000 0.00004 0.00004 -0.02991 D73 2.87463 0.00002 0.00000 0.00004 0.00004 2.87467 D74 -0.26720 0.00001 0.00000 0.00003 0.00003 -0.26717 D75 -0.27929 0.00003 0.00000 0.00007 0.00007 -0.27922 D76 2.86207 0.00003 0.00000 0.00006 0.00006 2.86212 D77 3.12888 -0.00000 0.00000 -0.00001 -0.00001 3.12887 D78 -0.03436 0.00000 0.00000 0.00000 0.00000 -0.03436 D79 -0.01248 0.00000 0.00000 0.00001 0.00001 -0.01247 D80 3.10746 0.00001 0.00000 0.00002 0.00002 3.10748 D81 -3.13246 0.00001 0.00000 0.00003 0.00003 -3.13243 D82 0.00351 -0.00000 0.00000 -0.00001 -0.00001 0.00350 D83 0.00890 0.00001 0.00000 0.00001 0.00001 0.00891 D84 -3.13832 -0.00001 0.00000 -0.00002 -0.00002 -3.13834 D85 0.00689 -0.00001 0.00000 -0.00002 -0.00002 0.00687 D86 3.13821 -0.00000 0.00000 -0.00001 -0.00001 3.13820 D87 -3.11329 -0.00001 0.00000 -0.00003 -0.00003 -3.11332 D88 0.01804 -0.00001 0.00000 -0.00002 -0.00002 0.01802 D89 3.14142 -0.00000 0.00000 -0.00001 -0.00001 3.14142 D90 0.00244 0.00000 0.00000 0.00001 0.00001 0.00245 D91 0.01002 -0.00001 0.00000 -0.00002 -0.00002 0.01000 D92 -3.12897 0.00000 0.00000 0.00000 0.00000 -3.12897 D93 3.13825 0.00001 0.00000 0.00003 0.00003 3.13827 D94 -0.00107 0.00001 0.00000 0.00001 0.00001 -0.00106 D95 -0.00596 0.00001 0.00000 0.00001 0.00001 -0.00595 D96 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D97 0.00021 -0.00001 0.00000 -0.00002 -0.00002 0.00019 D98 -3.13571 0.00001 0.00000 0.00002 0.00002 -3.13570 D99 3.13951 -0.00000 0.00000 -0.00001 -0.00001 3.13950 D100 0.00358 0.00001 0.00000 0.00003 0.00003 0.00362 D101 -3.10668 -0.00003 0.00000 -0.00006 -0.00006 -3.10674 D102 0.02242 -0.00002 0.00000 -0.00004 -0.00004 0.02238 D103 -0.00035 -0.00002 0.00000 -0.00005 -0.00005 -0.00039 D104 3.12876 -0.00002 0.00000 -0.00003 -0.00003 3.12873 D105 -0.02779 0.00003 0.00000 0.00007 0.00007 -0.02772 D106 3.10412 0.00002 0.00000 0.00005 0.00005 3.10417 D107 -3.13347 0.00003 0.00000 0.00006 0.00006 -3.13341 D108 -0.00156 0.00002 0.00000 0.00003 0.00003 -0.00152 D109 -3.14155 0.00001 0.00000 0.00003 0.00003 -3.14152 D110 0.00205 0.00001 0.00000 0.00003 0.00003 0.00207 D111 0.01260 0.00001 0.00000 0.00001 0.00001 0.01262 D112 -3.12699 0.00001 0.00000 0.00001 0.00001 -3.12698 D113 -3.14141 0.00000 0.00000 0.00001 0.00001 -3.14140 D114 -0.00229 0.00001 0.00000 0.00002 0.00002 -0.00226 D115 -0.00182 0.00000 0.00000 0.00001 0.00001 -0.00181 D116 3.13730 0.00001 0.00000 0.00002 0.00002 3.13733 D117 -0.00007 -0.00001 0.00000 -0.00002 -0.00002 -0.00010 D118 3.14149 -0.00001 0.00000 -0.00001 -0.00001 3.14148 D119 -3.13915 -0.00002 0.00000 -0.00004 -0.00004 -3.13919 D120 0.00241 -0.00001 0.00000 -0.00003 -0.00003 0.00239 D121 3.13386 -0.00001 0.00000 -0.00002 -0.00002 3.13383 D122 0.00178 0.00000 0.00000 0.00000 0.00000 0.00178 D123 -0.00771 -0.00001 0.00000 -0.00003 -0.00003 -0.00774 D124 -3.13978 -0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032666 0.000006 NO RMS Displacement 0.003124 0.000004 NO Predicted change in Energy=-5.657418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.011538 7.924458 6.660319 2 9 0 -2.053107 10.788881 2.832441 3 9 0 2.377742 9.531427 -0.064092 4 8 0 1.079776 8.397214 4.427110 5 7 0 1.116303 11.145740 5.106882 6 7 0 2.108085 10.853076 5.991574 7 7 0 2.786620 12.452686 4.525347 8 7 0 -0.511555 7.354342 6.481621 9 7 0 3.780895 4.328249 12.019868 10 6 0 3.079445 11.664846 5.600391 11 6 0 1.547277 12.092354 4.239626 12 6 0 -0.122076 10.396597 5.119974 13 6 0 -0.070982 9.166103 4.160886 14 6 0 -1.365706 8.291922 4.345793 15 6 0 -1.340620 7.063045 3.416996 16 6 0 -1.495618 7.843738 5.779490 17 6 0 -2.216629 7.249017 8.040421 18 6 0 -0.890176 7.017179 7.770542 19 6 0 3.002764 4.783370 11.310223 20 6 0 0.108926 6.452876 8.693125 21 6 0 -0.126532 6.390783 10.077553 22 6 0 0.815477 5.843265 10.937062 23 6 0 2.028073 5.348965 10.426082 24 6 0 2.278024 5.416350 9.045554 25 6 0 1.327206 5.962340 8.193100 26 6 0 0.043220 9.656471 2.717997 27 6 0 1.171424 9.352157 1.950543 28 6 0 1.279742 9.839928 0.653894 29 6 0 0.299533 10.635008 0.072322 30 6 0 -0.831172 10.946529 0.826883 31 6 0 -0.936334 10.455597 2.120385 32 1 0 4.031254 11.695273 6.112227 33 1 0 0.931547 12.474282 3.437717 34 1 0 0.970017 8.017353 5.318501 35 1 0 -2.230530 8.912201 4.098276 36 1 0 -2.762630 7.041104 8.948508 37 1 0 -1.045723 6.791761 10.491670 38 1 0 0.626418 5.802461 12.004222 39 1 0 3.214687 5.038440 8.650438 40 1 0 1.518565 6.008929 7.127618 41 1 0 1.961371 8.747134 2.374168 42 1 0 0.426475 10.997402 -0.941012 43 1 0 -1.630554 11.561999 0.430420 44 1 0 -0.947450 11.055406 4.845565 45 1 0 -0.266200 10.058623 6.146447 46 1 0 -0.443766 6.471976 3.611991 47 1 0 -2.221864 6.437647 3.582964 48 1 0 -1.329469 7.376508 2.370332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876080 0.000000 3 F 8.766093 5.440911 0.000000 4 O 4.685037 4.251823 4.810618 0.000000 5 N 5.461584 3.917345 5.562032 2.831576 0.000000 6 N 5.935871 5.224918 6.204076 3.088078 1.360869 7 N 7.660392 5.390468 5.455628 4.401117 2.199148 8 N 2.570385 5.242991 7.478910 2.800167 4.349084 9 N 9.369879 12.656388 13.231174 9.027873 10.068148 10 C 7.225928 5.896775 6.093458 4.006580 2.089725 11 C 6.634298 4.079458 5.076416 3.729312 1.354234 12 C 4.102819 3.019201 5.819978 2.433525 1.447401 13 C 4.054099 2.885653 4.896953 1.409365 2.494697 14 C 2.863708 2.999593 5.915814 2.449098 3.857966 15 C 3.748752 3.838124 5.660133 2.942559 5.055748 16 C 1.755104 4.203541 7.211009 2.961068 4.263538 17 C 1.729966 6.299240 9.591702 5.024008 5.907498 18 C 2.560454 6.321628 8.853373 4.118707 5.307170 19 C 8.225562 11.554253 12.341382 8.008432 9.084047 20 C 4.004391 7.604140 9.555828 4.787680 5.991571 21 C 4.727886 8.691755 10.908161 6.116244 6.990123 22 C 6.104747 9.918305 11.707629 6.997998 7.886554 23 C 6.797928 10.193729 11.298628 6.795495 7.920089 24 C 6.321346 9.285772 9.996471 5.625955 7.049017 25 C 5.002402 7.966096 9.056667 4.491382 6.036295 26 C 5.279519 2.385380 3.633957 2.362466 3.012673 27 C 6.458908 3.638615 2.355014 2.655881 3.630765 28 C 7.626352 4.093221 1.347694 4.044573 4.643378 29 C 7.855697 3.629993 2.357000 4.957891 5.125890 30 C 6.922130 2.353772 3.618491 4.807532 4.706457 31 C 5.596798 1.365754 4.075430 3.690884 3.689008 32 H 8.007520 6.971226 6.750055 4.735825 3.132035 33 H 6.828908 3.480674 4.797347 4.198018 2.141325 34 H 4.202605 4.795950 5.765970 0.975151 3.138947 35 H 2.854764 2.270626 6.240586 3.366225 4.148165 36 H 2.465376 7.208018 10.670149 6.086556 6.830245 37 H 4.452716 8.698021 11.430222 6.623753 7.254476 38 H 6.804036 10.778025 12.752119 8.021902 8.738645 39 H 7.145317 9.729662 9.840246 5.803077 7.366079 40 H 4.940593 7.352097 8.053997 3.631691 5.534619 41 H 6.616473 4.527116 2.594916 2.261465 3.732985 42 H 8.890622 4.520039 2.593360 6.000376 6.088916 43 H 7.345098 2.558509 4.520420 5.773672 5.439466 44 H 4.166129 2.312181 6.122429 3.369086 2.082192 45 H 3.515055 3.835225 6.770461 2.743729 2.042996 46 H 4.242106 4.672616 5.552903 2.586917 5.149037 47 H 3.507749 4.418710 6.635425 3.931069 5.969239 48 H 4.640431 3.518733 4.930872 3.328158 5.260952 6 7 8 9 10 6 N 0.000000 7 N 2.273540 0.000000 8 N 4.398159 6.379505 0.000000 9 N 9.039468 11.097878 7.632467 0.000000 10 C 1.324966 1.364610 5.679110 9.773810 0.000000 11 C 2.218026 1.321911 5.631526 11.216173 2.093319 12 C 2.437556 3.611316 3.355755 9.983314 3.476923 13 C 3.308418 4.370395 2.976977 10.000269 4.270958 14 C 4.619018 5.880988 2.484027 10.054333 5.719266 15 C 5.734663 6.878284 3.188123 10.378749 6.743943 16 C 4.699763 6.415049 1.304176 8.896211 5.963568 17 C 5.990840 8.029098 2.312623 7.767701 7.314484 18 C 5.183474 7.320851 1.385045 6.863383 6.486004 19 C 8.119716 10.242054 6.501979 1.147266 8.942190 20 C 5.536856 7.780626 2.467466 5.391161 6.749342 21 C 6.449867 8.721245 3.742648 4.826450 7.624893 22 C 7.157296 9.417003 4.888284 3.501635 8.215620 23 C 7.068698 9.265901 5.101963 2.579612 8.017669 24 C 6.238081 8.378602 4.255739 3.505585 7.180190 25 C 5.419943 7.596506 2.871911 4.830631 6.504695 26 C 4.051153 4.314114 4.446622 11.352752 4.643321 27 C 4.411352 4.341861 5.230140 11.551636 4.723395 28 C 5.495767 4.907682 6.584017 12.877101 5.571094 29 C 6.193219 5.414701 7.245671 13.951306 6.272800 30 C 5.943231 5.388466 6.706864 13.796945 6.212511 31 C 4.940909 4.861337 5.368296 12.561704 5.449698 32 H 2.102957 2.154293 6.294223 9.446477 1.081129 33 H 3.245726 2.150512 6.128758 12.170865 3.153699 34 H 3.128826 4.858120 1.996870 8.149776 4.222956 35 H 5.116166 6.155422 3.325979 10.949953 6.166785 36 H 6.855542 8.924335 3.354249 7.720788 8.168153 37 H 6.833128 9.073584 4.084400 5.630322 8.042920 38 H 7.990994 10.238435 5.848286 3.481992 9.021860 39 H 6.488768 8.495332 4.894084 3.489702 7.295912 40 H 5.010378 7.064120 2.519690 5.645966 6.062851 41 H 4.188334 4.363454 4.992635 10.764606 4.491286 42 H 7.135082 6.129374 8.321495 14.957077 7.090395 43 H 6.738429 6.088775 7.454768 14.694428 6.994517 44 H 3.269644 3.999777 4.069958 10.912493 4.142109 45 H 2.508460 4.204666 2.735996 9.149494 3.751196 46 H 5.600750 6.858463 3.002989 9.650685 6.582754 47 H 6.636706 7.883761 3.488222 10.567120 7.713462 48 H 6.084135 6.881415 4.191918 11.336721 6.947060 11 12 13 14 15 11 C 0.000000 12 C 2.537193 0.000000 13 C 3.344833 1.560953 0.000000 14 C 4.789575 2.564299 1.573116 0.000000 15 C 5.857527 3.936693 2.566751 1.540595 0.000000 16 C 5.448039 2.972989 2.529450 1.507724 2.492967 17 C 7.216019 4.777385 4.830093 3.932174 4.709356 18 C 6.645746 4.363020 4.280019 3.685105 4.377027 19 C 10.272926 8.921441 8.931364 8.938498 9.293273 20 C 7.328453 5.326697 5.285372 4.945293 5.505545 21 C 8.330122 6.373707 6.535474 6.164653 6.803599 22 C 9.189249 7.446499 7.598922 7.361949 7.917576 23 C 9.163880 7.632595 7.630810 7.559672 7.963257 24 C 8.258327 6.780377 6.590786 6.605560 6.891070 25 C 7.297634 5.586336 5.336457 5.242184 5.580324 26 C 3.242078 2.518850 1.528213 2.548880 3.021502 27 C 3.590243 3.579008 2.542402 3.646691 3.701471 28 C 4.242932 4.713900 3.818048 4.798420 4.712972 29 C 4.587717 5.070837 4.360197 5.150304 5.160995 30 C 4.314713 4.385872 3.855306 4.440202 4.695708 31 C 3.652189 3.108703 2.564230 3.133416 3.654321 32 H 3.135992 4.463326 5.199305 6.620442 7.588072 33 H 1.080764 2.873480 3.531584 4.857377 5.868957 34 H 4.254742 2.625430 1.934781 2.545024 3.140934 35 H 4.940159 2.773603 2.175323 1.092672 2.162282 36 H 8.140270 5.734939 5.889135 4.970003 5.711411 37 H 8.596975 6.534758 6.831283 6.334404 7.086012 38 H 10.034924 8.310186 8.562615 8.295632 8.899369 39 H 8.484882 7.232428 6.927431 7.077790 7.227639 40 H 6.734195 5.096466 4.614749 4.611900 4.801543 41 H 3.852519 3.821117 2.738313 3.894094 3.850558 42 H 5.412406 6.115344 5.443389 6.203374 6.131397 43 H 4.988981 5.062172 4.699889 5.108199 5.407799 44 H 2.768770 1.091133 2.192361 2.839288 4.258444 45 H 3.325767 1.090249 2.185669 2.751817 4.192585 46 H 5.995567 4.216651 2.774631 2.168096 1.091665 47 H 6.827396 4.737593 3.522039 2.180194 1.093278 48 H 5.831735 4.259022 2.827106 2.177555 1.092653 16 17 18 19 20 16 C 0.000000 17 C 2.446499 0.000000 18 C 2.239206 1.373338 0.000000 19 C 7.758240 6.634235 5.716138 0.000000 20 C 3.605319 2.543240 1.472346 4.243907 0.000000 21 C 4.739074 3.042200 2.509547 3.727699 1.405680 22 C 5.995298 4.422707 3.783408 2.459034 2.430245 23 C 6.342800 5.226765 4.283809 1.432349 2.811563 24 C 5.549753 4.956901 3.771711 2.460617 2.429728 25 C 4.163353 3.773276 2.491591 3.730136 1.405296 26 C 3.876437 6.263461 5.776271 10.311758 6.780081 27 C 4.904007 7.279335 6.601114 10.575029 7.416007 28 C 6.161098 8.573109 7.957583 11.920357 8.801827 29 C 6.601933 9.015908 8.588753 12.955289 9.583569 30 C 5.881931 8.223515 7.978575 12.750843 9.107934 31 C 4.530305 6.853330 6.614312 11.495380 7.766290 32 H 6.744727 7.907158 6.989638 8.709268 7.037643 33 H 5.728610 7.641942 7.202223 11.198947 8.034510 34 H 2.514360 4.260739 3.236228 7.105733 3.818004 35 H 2.123250 4.278654 4.344329 9.820732 5.712615 36 H 3.506026 1.079800 2.212298 6.626826 2.942290 37 H 4.849092 2.754764 2.734876 4.592810 2.163982 38 H 6.886011 5.087943 4.658289 2.677163 3.413825 39 H 6.188620 5.895589 4.641071 2.680378 3.412947 40 H 3.777469 4.040136 2.689230 4.604239 2.152901 41 H 4.935901 7.197670 6.343888 9.831022 6.973119 42 H 7.668454 10.084767 9.667829 13.976559 10.656930 43 H 6.515844 8.766835 8.664925 13.630390 9.869206 44 H 3.389324 5.128988 4.986587 9.835366 6.091218 45 H 2.559657 3.909628 3.503914 8.073351 4.430316 46 H 2.772395 4.832994 4.217828 8.601903 5.111141 47 H 2.707258 4.530703 4.432274 9.473325 5.616632 48 H 3.445035 5.740489 5.429951 10.267144 6.549793 21 22 23 24 25 21 C 0.000000 22 C 1.387773 0.000000 23 C 2.418508 1.405639 0.000000 24 C 2.792209 2.428807 1.404591 0.000000 25 C 2.418280 2.793809 2.419432 1.388826 0.000000 26 C 8.053360 9.093402 9.050350 7.937944 6.728446 27 C 8.746583 9.653836 9.412448 8.188671 7.105256 28 C 10.133092 11.042300 10.780743 9.538583 8.478064 29 C 10.876563 11.885687 11.752891 10.567294 9.425337 30 C 10.335677 11.444233 11.473998 10.382510 9.152152 31 C 8.971901 10.103279 10.190683 9.147900 7.886117 32 H 7.819757 8.238097 7.930807 7.148643 6.671464 33 H 9.067299 10.011195 10.040406 9.114562 8.073141 34 H 5.147497 6.026506 5.858939 4.729379 3.551617 35 H 6.821738 8.091077 8.418639 7.551397 6.174687 36 H 2.940523 4.265210 5.291257 5.296928 4.296642 37 H 1.084983 2.135904 3.396201 3.876893 3.406193 38 H 2.150607 1.084546 2.158894 3.410367 3.878314 39 H 3.876756 3.410660 2.158099 1.084560 2.150659 40 H 3.399157 3.877324 3.402208 2.146254 1.083532 41 H 8.321891 9.114202 8.739870 7.463363 6.482069 42 H 11.955565 12.953960 12.793779 11.589127 10.468771 43 H 11.048562 12.209689 12.324796 11.281246 10.018170 44 H 7.057359 8.208572 8.518179 7.735796 6.505335 45 H 5.378304 6.472191 6.764603 6.035611 4.848430 46 H 6.473849 7.459064 7.335052 6.168152 4.937878 47 H 6.824390 7.978814 8.128681 7.150659 5.837394 48 H 7.862568 8.963286 8.959863 7.836760 6.554573 26 27 28 29 30 26 C 0.000000 27 C 1.398012 0.000000 28 C 2.413123 1.389586 0.000000 29 C 2.832459 2.435900 1.389671 0.000000 30 C 2.450535 2.795536 2.389654 1.394598 0.000000 31 C 1.398309 2.385177 2.727753 2.398774 1.387523 32 H 5.619780 5.566725 6.387998 7.178464 7.220711 33 H 3.040918 3.466539 3.848472 3.886934 3.501094 34 H 3.210651 3.628417 5.017595 5.901191 5.656764 35 H 2.762073 4.047173 5.004643 5.057429 4.098622 36 H 7.316571 8.353997 9.642345 10.053839 9.216489 37 H 8.355977 9.188156 10.558453 11.186736 10.522178 38 H 10.071122 10.675854 12.064739 12.877523 12.390275 39 H 8.159551 8.226280 9.525913 10.649120 10.605777 40 H 5.909819 6.172503 7.526134 8.524309 8.342686 41 H 2.150445 1.081447 2.148990 3.409438 3.876819 42 H 3.915779 3.409233 2.147449 1.083647 2.170188 43 H 3.415488 3.878821 3.388996 2.170895 1.083973 44 H 2.732214 3.971377 4.899783 4.951318 4.021838 45 H 3.465795 4.491266 5.710157 6.127582 5.422668 46 H 3.343260 3.696579 4.802490 5.514760 5.284745 47 H 4.029839 4.761677 5.693523 6.024939 5.464432 48 H 2.683911 3.214635 3.977760 4.307240 3.921171 31 32 33 34 35 31 C 0.000000 32 H 6.492190 0.000000 33 H 3.049497 4.167498 0.000000 34 H 4.450523 4.850595 4.837669 0.000000 35 H 2.822953 7.142228 4.808688 3.540226 0.000000 36 H 7.849674 8.709916 8.575266 5.297421 5.225791 37 H 9.138603 8.306602 9.271401 5.685680 6.839263 38 H 11.035584 9.001874 10.862381 7.051431 8.963070 39 H 9.445537 7.170964 9.363596 5.001427 8.085703 40 H 7.132445 6.299137 7.467312 2.758184 5.626866 41 H 3.373418 5.191245 4.010400 3.191310 4.535618 42 H 3.394547 7.951707 4.648607 6.953965 6.066478 43 H 2.135895 8.022266 4.054683 6.574254 4.564489 44 H 2.790430 5.177002 2.743332 3.623550 2.607309 45 H 4.100712 4.598685 3.821939 2.525967 3.060699 46 H 4.282143 7.318457 6.160319 2.701693 3.063282 47 H 4.464935 8.552267 6.812199 3.961774 2.527655 48 H 3.114132 7.835232 5.677922 3.793417 2.481140 36 37 38 39 40 36 H 0.000000 37 H 2.321916 0.000000 38 H 4.728348 2.462232 0.000000 39 H 6.310930 4.961388 4.304734 0.000000 40 H 4.765466 4.301772 4.961837 2.477430 0.000000 41 H 8.273372 8.874679 10.158305 7.397079 5.503556 42 H 11.118691 12.270330 13.950143 11.630962 9.548838 43 H 9.709681 11.150154 13.123227 11.558628 9.252351 44 H 6.020269 7.075791 9.017587 8.246474 6.062667 45 H 4.815510 5.491903 7.295562 6.602181 4.533002 46 H 5.846320 6.913364 8.486642 6.389464 4.052751 47 H 5.426385 7.017045 8.912562 7.562616 5.170994 48 H 6.740835 8.147305 9.955650 8.096644 5.710809 41 42 43 44 45 41 H 0.000000 42 H 4.290691 0.000000 43 H 4.960196 2.535935 0.000000 44 H 4.460624 5.947732 4.496306 0.000000 45 H 4.572982 7.182839 6.065852 1.774816 0.000000 46 H 3.534577 6.478166 6.118757 4.773179 4.395342 47 H 4.928932 6.947763 6.045425 4.953987 4.848456 48 H 3.564864 5.211450 4.623012 4.450507 4.752192 46 47 48 46 H 0.000000 47 H 1.778666 0.000000 48 H 1.773236 1.774346 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320749 0.0727657 0.0651049 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8538752902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7952365024 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000527 0.000228 -0.000344 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120000 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005204 -0.000024887 -0.000032958 2 9 0.000017439 0.000030543 0.000009223 3 9 0.000004298 -0.000002546 -0.000004008 4 8 0.000045702 0.000083660 0.000040284 5 7 -0.000043489 0.000089477 0.000046765 6 7 0.000017381 -0.000027462 -0.000034142 7 7 0.000010480 -0.000003098 -0.000010711 8 7 0.000005050 0.000039637 0.000011608 9 7 0.027137935 -0.015867230 0.024742113 10 6 -0.000005165 0.000001086 0.000004537 11 6 -0.000009419 -0.000013048 0.000005893 12 6 -0.000020582 -0.000039368 0.000006591 13 6 -0.000000092 -0.000052490 -0.000017234 14 6 -0.000030110 -0.000035528 0.000024791 15 6 -0.000018073 0.000010957 0.000011202 16 6 -0.000040436 0.000017730 0.000002604 17 6 0.000019171 -0.000021571 -0.000014239 18 6 -0.000047178 -0.000028379 -0.000014086 19 6 -0.026545378 0.015536517 -0.024201326 20 6 0.000085724 -0.000025296 0.000071277 21 6 -0.000065229 0.000037575 -0.000135345 22 6 0.000403361 -0.000158908 -0.000154186 23 6 -0.000770604 0.000422553 -0.000705580 24 6 -0.000087199 -0.000054464 0.000452580 25 6 -0.000096940 0.000121245 -0.000031621 26 6 0.000002941 0.000007596 0.000002011 27 6 -0.000003452 0.000000193 0.000006961 28 6 -0.000010208 -0.000013568 -0.000004669 29 6 0.000013137 0.000032288 0.000011306 30 6 -0.000006650 -0.000004298 0.000006481 31 6 -0.000005716 -0.000015779 -0.000007216 32 1 0.000003162 -0.000003508 -0.000005785 33 1 0.000002705 0.000010235 0.000002977 34 1 -0.000049907 -0.000082013 -0.000027042 35 1 0.000034808 0.000033889 -0.000034275 36 1 0.000013858 0.000042065 0.000013625 37 1 -0.000015896 -0.000011203 -0.000007472 38 1 -0.000006267 0.000003593 0.000018312 39 1 0.000017682 -0.000000832 -0.000007929 40 1 -0.000017949 -0.000014586 -0.000007260 41 1 0.000014018 0.000021817 0.000005951 42 1 -0.000010005 -0.000025422 -0.000010746 43 1 0.000003319 0.000000971 -0.000004683 44 1 -0.000005098 -0.000018746 -0.000025542 45 1 0.000045978 0.000010426 0.000008014 46 1 0.000006607 0.000003699 -0.000012090 47 1 0.000008985 -0.000008918 0.000009171 48 1 0.000002504 -0.000004602 -0.000004126 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137935 RMS 0.004665166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040005190 RMS 0.002481878 Search for a local minimum. Step number 110 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311881 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31667 -0.00002 0.00000 -0.00003 -0.00003 3.31664 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58090 -0.00000 0.00000 -0.00000 -0.00000 2.58090 R4 2.54677 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66331 -0.00000 0.00000 -0.00000 -0.00000 2.66331 R6 1.84277 0.00001 0.00000 0.00002 0.00002 1.84278 R7 2.57167 -0.00000 0.00000 -0.00000 -0.00000 2.57167 R8 2.55913 -0.00000 0.00000 -0.00000 -0.00000 2.55913 R9 2.73519 0.00001 0.00000 0.00001 0.00001 2.73520 R10 2.50382 -0.00000 0.00000 -0.00000 -0.00000 2.50382 R11 2.57874 -0.00000 0.00000 -0.00000 -0.00000 2.57874 R12 2.49805 0.00000 0.00000 0.00000 0.00000 2.49805 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46455 R14 2.61736 0.00000 0.00000 0.00001 0.00001 2.61736 R15 2.16802 0.04001 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94977 0.00000 0.00000 0.00000 0.00000 2.94978 R19 2.06194 -0.00000 0.00000 -0.00000 -0.00000 2.06194 R20 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R21 2.97276 0.00000 0.00000 0.00000 0.00000 2.97276 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91130 -0.00000 0.00000 -0.00001 -0.00001 2.91130 R24 2.84919 -0.00000 0.00000 -0.00000 -0.00000 2.84918 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R27 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06600 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06482 R29 2.59523 -0.00001 0.00000 -0.00002 -0.00002 2.59522 R30 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78233 0.00005 0.00000 0.00007 0.00007 2.78240 R32 2.70675 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65635 -0.00012 0.00000 -0.00015 -0.00015 2.65621 R34 2.65562 -0.00011 0.00000 -0.00014 -0.00014 2.65548 R35 2.62251 0.00012 0.00000 0.00015 0.00015 2.62266 R36 2.05032 0.00001 0.00000 0.00001 0.00001 2.05033 R37 2.65627 -0.00034 0.00000 -0.00042 -0.00042 2.65585 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65429 -0.00034 0.00000 -0.00043 -0.00043 2.65386 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04955 R42 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R43 2.64186 -0.00000 0.00000 -0.00000 -0.00000 2.64186 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64243 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63541 0.00000 0.00000 0.00000 0.00000 2.63541 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62204 0.00000 0.00000 0.00000 0.00000 2.62204 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55633 A2 1.86846 -0.00001 0.00000 -0.00001 -0.00001 1.86845 A3 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A4 2.10174 0.00000 0.00000 0.00000 0.00000 2.10175 A5 2.26512 -0.00000 0.00000 -0.00000 -0.00000 2.26512 A6 1.78298 0.00000 0.00000 0.00000 0.00000 1.78298 A7 1.78655 -0.00000 0.00000 -0.00000 -0.00000 1.78655 A8 1.96719 0.00001 0.00000 0.00001 0.00001 1.96720 A9 2.01417 0.00000 0.00000 0.00000 0.00000 2.01418 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.14794 -0.00000 0.00000 -0.00000 -0.00000 2.14794 A12 1.92888 0.00000 0.00000 0.00000 0.00000 1.92889 A13 2.14228 0.00001 0.00000 0.00001 0.00001 2.14229 A14 2.21202 -0.00001 0.00000 -0.00001 -0.00001 2.21201 A15 1.95459 -0.00000 0.00000 -0.00000 -0.00000 1.95459 A16 1.90966 -0.00000 0.00000 -0.00000 -0.00000 1.90966 A17 1.85674 -0.00000 0.00000 -0.00001 -0.00001 1.85674 A18 1.92431 -0.00001 0.00000 -0.00001 -0.00001 1.92431 A19 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A20 1.90070 0.00001 0.00000 0.00002 0.00002 1.90072 A21 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A22 1.92479 -0.00000 0.00000 -0.00000 -0.00000 1.92478 A23 1.86752 0.00000 0.00000 0.00000 0.00000 1.86753 A24 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A25 1.90670 0.00000 0.00000 0.00001 0.00001 1.90670 A26 1.92922 -0.00001 0.00000 -0.00001 -0.00001 1.92921 A27 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A28 1.92610 -0.00001 0.00000 -0.00001 -0.00001 1.92609 A29 1.88528 -0.00001 0.00000 -0.00002 -0.00002 1.88527 A30 1.91513 0.00001 0.00000 0.00001 0.00001 1.91514 A31 1.90618 0.00000 0.00000 0.00000 0.00000 1.90618 A32 1.89226 0.00001 0.00000 0.00001 0.00001 1.89227 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A35 1.92713 0.00001 0.00000 0.00001 0.00001 1.92714 A36 1.90220 -0.00000 0.00000 -0.00000 -0.00000 1.90220 A37 1.89447 -0.00001 0.00000 -0.00001 -0.00001 1.89445 A38 1.89416 0.00000 0.00000 0.00000 0.00000 1.89416 A39 1.98099 -0.00000 0.00000 -0.00000 -0.00000 1.98099 A40 2.13883 0.00001 0.00000 0.00002 0.00002 2.13885 A41 2.16334 -0.00001 0.00000 -0.00001 -0.00001 2.16332 A42 1.93152 0.00001 0.00000 0.00002 0.00002 1.93153 A43 2.11033 -0.00000 0.00000 -0.00001 -0.00001 2.11032 A44 2.24100 -0.00001 0.00000 -0.00001 -0.00001 2.24099 A45 1.98866 -0.00002 0.00000 -0.00002 -0.00002 1.98864 A46 2.08394 0.00001 0.00000 0.00001 0.00001 2.08395 A47 2.21052 0.00001 0.00000 0.00001 0.00001 2.21054 A48 2.11811 0.00003 0.00000 0.00004 0.00004 2.11816 A49 2.09336 0.00004 0.00000 0.00005 0.00005 2.09341 A50 2.07171 -0.00007 0.00000 -0.00009 -0.00009 2.07162 A51 2.11030 -0.00002 0.00000 -0.00003 -0.00003 2.11027 A52 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A53 2.07657 0.00002 0.00000 0.00003 0.00003 2.07660 A54 2.09343 0.00007 0.00000 0.00009 0.00009 2.09352 A55 2.10126 -0.00004 0.00000 -0.00005 -0.00005 2.10121 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09613 0.00001 0.00000 0.00001 0.00001 2.09614 A58 2.09965 0.00001 0.00000 0.00001 0.00001 2.09966 A59 2.08741 -0.00002 0.00000 -0.00002 -0.00002 2.08739 A60 2.09475 0.00007 0.00000 0.00009 0.00009 2.09484 A61 2.08868 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09976 -0.00004 0.00000 -0.00005 -0.00005 2.09971 A63 2.10871 -0.00002 0.00000 -0.00003 -0.00003 2.10868 A64 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A65 2.09389 0.00002 0.00000 0.00003 0.00003 2.09392 A66 2.10455 -0.00001 0.00000 -0.00001 -0.00001 2.10455 A67 2.13477 0.00001 0.00000 0.00001 0.00001 2.13478 A68 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09294 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10014 -0.00000 0.00000 -0.00001 -0.00001 2.10013 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 A76 2.09445 -0.00000 0.00000 -0.00000 -0.00000 2.09445 A77 2.12495 0.00000 0.00000 0.00000 0.00000 2.12496 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12569 -0.00001 0.00000 -0.00001 -0.00001 2.12568 A80 2.07827 0.00001 0.00000 0.00001 0.00001 2.07827 A81 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A82 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 A83 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A84 3.13958 0.00001 0.00000 0.00001 0.00001 3.13959 A85 3.14462 -0.00001 0.00000 -0.00001 -0.00001 3.14461 D1 -0.00067 0.00001 0.00000 0.00001 0.00001 -0.00066 D2 3.13310 0.00001 0.00000 0.00001 0.00001 3.13312 D3 0.00783 -0.00001 0.00000 -0.00001 -0.00001 0.00782 D4 -3.10792 -0.00003 0.00000 -0.00003 -0.00003 -3.10795 D5 1.16090 0.00006 0.00000 0.00007 0.00007 1.16097 D6 -0.95466 0.00006 0.00000 0.00007 0.00007 -0.95459 D7 -3.05376 0.00006 0.00000 0.00008 0.00008 -3.05368 D8 0.01076 0.00000 0.00000 0.00000 0.00000 0.01076 D9 3.06307 -0.00002 0.00000 -0.00003 -0.00003 3.06304 D10 -0.01315 0.00000 0.00000 0.00000 0.00000 -0.01315 D11 3.12860 -0.00000 0.00000 -0.00001 -0.00001 3.12860 D12 -3.05452 0.00003 0.00000 0.00003 0.00003 -3.05448 D13 0.08723 0.00002 0.00000 0.00003 0.00003 0.08726 D14 -1.59137 0.00003 0.00000 0.00004 0.00004 -1.59133 D15 2.55271 0.00004 0.00000 0.00006 0.00006 2.55277 D16 0.50206 0.00003 0.00000 0.00004 0.00004 0.50210 D17 1.44067 0.00000 0.00000 0.00000 0.00000 1.44067 D18 -0.69844 0.00002 0.00000 0.00002 0.00002 -0.69842 D19 -2.74909 0.00000 0.00000 0.00000 0.00000 -2.74908 D20 -0.00537 -0.00000 0.00000 -0.00000 -0.00000 -0.00537 D21 3.12870 0.00001 0.00000 0.00001 0.00001 3.12871 D22 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D23 -3.13608 -0.00001 0.00000 -0.00001 -0.00001 -3.13609 D24 0.00906 -0.00000 0.00000 -0.00000 -0.00000 0.00905 D25 -3.13270 0.00000 0.00000 0.00000 0.00000 -3.13269 D26 -0.00673 -0.00000 0.00000 -0.00000 -0.00000 -0.00673 D27 -3.14038 -0.00000 0.00000 -0.00001 -0.00001 -3.14038 D28 0.01313 -0.00001 0.00000 -0.00001 -0.00001 0.01312 D29 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13925 D30 0.89971 0.00003 0.00000 0.00003 0.00003 0.89974 D31 3.02021 0.00002 0.00000 0.00003 0.00003 3.02024 D32 -1.14451 0.00002 0.00000 0.00003 0.00003 -1.14449 D33 3.03046 0.00002 0.00000 0.00002 0.00002 3.03048 D34 -1.13222 0.00001 0.00000 0.00002 0.00002 -1.13221 D35 0.98623 0.00001 0.00000 0.00001 0.00001 0.98625 D36 -1.15870 0.00003 0.00000 0.00004 0.00004 -1.15865 D37 0.96181 0.00003 0.00000 0.00004 0.00004 0.96185 D38 3.08027 0.00003 0.00000 0.00003 0.00003 3.08030 D39 -1.01888 0.00001 0.00000 0.00001 0.00001 -1.01886 D40 1.10875 0.00002 0.00000 0.00002 0.00002 1.10877 D41 -3.10859 0.00001 0.00000 0.00002 0.00002 -3.10857 D42 -3.13560 0.00001 0.00000 0.00002 0.00002 -3.13559 D43 -1.00798 0.00002 0.00000 0.00002 0.00002 -1.00796 D44 1.05787 0.00002 0.00000 0.00002 0.00002 1.05789 D45 1.04269 0.00001 0.00000 0.00001 0.00001 1.04270 D46 -3.11287 0.00002 0.00000 0.00002 0.00002 -3.11285 D47 -1.04703 0.00001 0.00000 0.00002 0.00002 -1.04701 D48 -0.03606 0.00001 0.00000 0.00001 0.00001 -0.03605 D49 -3.14052 0.00001 0.00000 0.00001 0.00001 -3.14051 D50 2.04011 0.00001 0.00000 0.00002 0.00002 2.04013 D51 -1.06435 0.00001 0.00000 0.00001 0.00001 -1.06434 D52 -2.13232 0.00002 0.00000 0.00002 0.00002 -2.13230 D53 1.04640 0.00001 0.00000 0.00001 0.00001 1.04642 D54 0.99893 -0.00000 0.00000 -0.00000 -0.00000 0.99892 D55 3.09790 -0.00001 0.00000 -0.00001 -0.00001 3.09790 D56 -1.08857 0.00000 0.00000 0.00000 0.00000 -1.08857 D57 -1.13508 -0.00000 0.00000 -0.00000 -0.00000 -1.13508 D58 0.96390 -0.00000 0.00000 -0.00000 -0.00000 0.96390 D59 3.06061 0.00001 0.00000 0.00001 0.00001 3.06061 D60 3.07614 -0.00002 0.00000 -0.00002 -0.00002 3.07611 D61 -1.10807 -0.00002 0.00000 -0.00002 -0.00002 -1.10810 D62 0.98864 -0.00001 0.00000 -0.00001 -0.00001 0.98862 D63 2.35319 0.00001 0.00000 0.00001 0.00001 2.35321 D64 -0.79705 0.00002 0.00000 0.00002 0.00002 -0.79703 D65 -1.78892 0.00001 0.00000 0.00002 0.00002 -1.78891 D66 1.34402 0.00002 0.00000 0.00002 0.00002 1.34404 D67 0.29162 0.00003 0.00000 0.00003 0.00003 0.29165 D68 -2.85862 0.00003 0.00000 0.00004 0.00004 -2.85858 D69 -0.01334 0.00001 0.00000 0.00002 0.00002 -0.01333 D70 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D71 3.09996 0.00003 0.00000 0.00004 0.00004 3.10000 D72 -0.02991 0.00002 0.00000 0.00002 0.00002 -0.02989 D73 2.87467 0.00001 0.00000 0.00002 0.00002 2.87469 D74 -0.26717 0.00001 0.00000 0.00001 0.00001 -0.26716 D75 -0.27922 0.00003 0.00000 0.00004 0.00004 -0.27918 D76 2.86212 0.00002 0.00000 0.00003 0.00003 2.86215 D77 3.12887 -0.00000 0.00000 -0.00000 -0.00000 3.12887 D78 -0.03436 0.00000 0.00000 0.00000 0.00000 -0.03436 D79 -0.01247 0.00000 0.00000 0.00000 0.00000 -0.01247 D80 3.10748 0.00001 0.00000 0.00001 0.00001 3.10749 D81 -3.13243 0.00001 0.00000 0.00002 0.00002 -3.13242 D82 0.00350 -0.00000 0.00000 -0.00001 -0.00001 0.00349 D83 0.00891 0.00001 0.00000 0.00001 0.00001 0.00892 D84 -3.13834 -0.00001 0.00000 -0.00001 -0.00001 -3.13836 D85 0.00687 -0.00001 0.00000 -0.00001 -0.00001 0.00686 D86 3.13820 -0.00000 0.00000 -0.00001 -0.00001 3.13820 D87 -3.11332 -0.00001 0.00000 -0.00001 -0.00001 -3.11334 D88 0.01802 -0.00001 0.00000 -0.00001 -0.00001 0.01800 D89 3.14142 -0.00001 0.00000 -0.00001 -0.00001 3.14141 D90 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D91 0.01000 -0.00001 0.00000 -0.00001 -0.00001 0.00999 D92 -3.12897 0.00000 0.00000 0.00000 0.00000 -3.12897 D93 3.13827 0.00001 0.00000 0.00002 0.00002 3.13829 D94 -0.00106 0.00001 0.00000 0.00001 0.00001 -0.00105 D95 -0.00595 0.00001 0.00000 0.00001 0.00001 -0.00594 D96 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D97 0.00019 -0.00001 0.00000 -0.00001 -0.00001 0.00018 D98 -3.13570 0.00001 0.00000 0.00001 0.00001 -3.13569 D99 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D100 0.00362 0.00002 0.00000 0.00002 0.00002 0.00363 D101 -3.10674 -0.00003 0.00000 -0.00003 -0.00003 -3.10678 D102 0.02238 -0.00002 0.00000 -0.00003 -0.00003 0.02235 D103 -0.00039 -0.00002 0.00000 -0.00003 -0.00003 -0.00042 D104 3.12873 -0.00001 0.00000 -0.00002 -0.00002 3.12871 D105 -0.02772 0.00003 0.00000 0.00004 0.00004 -0.02768 D106 3.10417 0.00002 0.00000 0.00003 0.00003 3.10420 D107 -3.13341 0.00003 0.00000 0.00003 0.00003 -3.13337 D108 -0.00152 0.00002 0.00000 0.00002 0.00002 -0.00150 D109 -3.14152 0.00001 0.00000 0.00002 0.00002 -3.14150 D110 0.00207 0.00001 0.00000 0.00001 0.00001 0.00209 D111 0.01262 0.00001 0.00000 0.00001 0.00001 0.01263 D112 -3.12698 0.00000 0.00000 0.00001 0.00001 -3.12697 D113 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D114 -0.00226 0.00001 0.00000 0.00001 0.00001 -0.00225 D115 -0.00181 0.00000 0.00000 0.00001 0.00001 -0.00180 D116 3.13733 0.00001 0.00000 0.00001 0.00001 3.13734 D117 -0.00010 -0.00001 0.00000 -0.00001 -0.00001 -0.00011 D118 3.14148 -0.00001 0.00000 -0.00001 -0.00001 3.14147 D119 -3.13919 -0.00002 0.00000 -0.00002 -0.00002 -3.13921 D120 0.00239 -0.00001 0.00000 -0.00002 -0.00002 0.00237 D121 3.13383 -0.00001 0.00000 -0.00001 -0.00001 3.13382 D122 0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00178 D123 -0.00774 -0.00001 0.00000 -0.00002 -0.00002 -0.00776 D124 -3.13979 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032640 0.000006 NO RMS Displacement 0.003119 0.000004 NO Predicted change in Energy=-2.404038D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012100 7.924862 6.659670 2 9 0 -2.053142 10.789342 2.831915 3 9 0 2.377796 9.531466 -0.064302 4 8 0 1.079418 8.397369 4.426806 5 7 0 1.116071 11.145903 5.106597 6 7 0 2.107809 10.853142 5.991305 7 7 0 2.786502 12.452750 4.525148 8 7 0 -0.512135 7.354638 6.481180 9 7 0 3.798167 4.317672 12.036499 10 6 0 3.079237 11.664856 5.600177 11 6 0 1.547138 12.092512 4.239384 12 6 0 -0.122353 10.396821 5.119608 13 6 0 -0.071263 9.166343 4.160499 14 6 0 -1.366061 8.292245 4.345280 15 6 0 -1.340972 7.063374 3.416479 16 6 0 -1.496127 7.844074 5.778965 17 6 0 -2.217304 7.249403 8.039845 18 6 0 -0.890852 7.017492 7.770079 19 6 0 3.002147 4.783307 11.310437 20 6 0 0.108185 6.453143 8.692761 21 6 0 -0.127318 6.391025 10.077102 22 6 0 0.814721 5.843423 10.936654 23 6 0 2.027152 5.349155 10.425865 24 6 0 2.277161 5.416531 9.045578 25 6 0 1.326444 5.962579 8.192922 26 6 0 0.043085 9.656725 2.717624 27 6 0 1.171323 9.352325 1.950256 28 6 0 1.279769 9.840068 0.653607 29 6 0 0.299666 10.635219 0.071957 30 6 0 -0.831063 10.946847 0.826439 31 6 0 -0.936357 10.455936 2.119938 32 1 0 4.031037 11.695195 6.112034 33 1 0 0.931467 12.474511 3.437464 34 1 0 0.969515 8.017448 5.318162 35 1 0 -2.230811 8.912594 4.097679 36 1 0 -2.763374 7.041550 8.947903 37 1 0 -1.046522 6.792011 10.491196 38 1 0 0.625598 5.802610 12.003816 39 1 0 3.213863 5.038578 8.650561 40 1 0 1.517934 6.009136 7.127460 41 1 0 1.961198 8.747248 2.373940 42 1 0 0.426704 10.997575 -0.941379 43 1 0 -1.630360 11.562384 0.429909 44 1 0 -0.947671 11.055678 4.845149 45 1 0 -0.266545 10.058838 6.146066 46 1 0 -0.444172 6.472245 3.611547 47 1 0 -2.222267 6.438029 3.582366 48 1 0 -1.329702 7.376835 2.369814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876121 0.000000 3 F 8.766068 5.440913 0.000000 4 O 4.685025 4.251840 4.810615 0.000000 5 N 5.461588 3.917299 5.562064 2.831589 0.000000 6 N 5.935908 5.224876 6.204039 3.088053 1.360867 7 N 7.660401 5.390373 5.455638 4.401127 2.199152 8 N 2.570378 5.242998 7.478877 2.800139 4.349048 9 N 9.396907 12.682457 13.252566 9.052236 10.091676 10 C 7.225958 5.896704 6.093414 4.006563 2.089726 11 C 6.634286 4.079368 5.076481 3.729339 1.354233 12 C 4.102805 3.019198 5.820009 2.433523 1.447407 13 C 4.054091 2.885672 4.896953 1.409364 2.494699 14 C 2.863707 2.999641 5.915788 2.449094 3.857972 15 C 3.748748 3.838194 5.660084 2.942548 5.055749 16 C 1.755090 4.203567 7.210988 2.961064 4.263535 17 C 1.729980 6.299259 9.591661 5.023968 5.907457 18 C 2.560473 6.321648 8.853342 4.118677 5.307132 19 C 8.226189 11.554815 12.341780 8.008915 9.084467 20 C 4.004447 7.604175 9.555803 4.787659 5.991527 21 C 4.727945 8.691762 10.908073 6.116165 6.990050 22 C 6.104878 9.918344 11.707514 6.997916 7.886486 23 C 6.797982 10.193749 11.298597 6.795478 7.920036 24 C 6.321437 9.285915 9.996636 5.626103 7.049071 25 C 5.002438 7.966156 9.056713 4.491420 6.036266 26 C 5.279510 2.385383 3.633962 2.362470 3.012663 27 C 6.458890 3.638615 2.355018 2.655878 3.630766 28 C 7.626332 4.093219 1.347698 4.044570 4.643396 29 C 7.855685 3.629990 2.357002 4.957892 5.125907 30 C 6.922131 2.353767 3.618494 4.807537 4.706454 31 C 5.596804 1.365753 4.075433 3.690892 3.688991 32 H 8.007565 6.971154 6.749968 4.735790 3.132036 33 H 6.828882 3.480571 4.797473 4.198068 2.141328 34 H 4.202556 4.795965 5.765972 0.975159 3.139023 35 H 2.854790 2.270662 6.240540 3.366213 4.148156 36 H 2.465384 7.208029 10.670106 6.086511 6.830186 37 H 4.452802 8.698076 11.430184 6.623717 7.254453 38 H 6.804168 10.778075 12.752021 8.021833 8.738590 39 H 7.145411 9.729813 9.840421 5.803226 7.366126 40 H 4.940652 7.352187 8.054043 3.631733 5.534596 41 H 6.616456 4.527120 2.594914 2.261462 3.732987 42 H 8.890606 4.520038 2.593356 6.000376 6.088945 43 H 7.345113 2.558509 4.520419 5.773682 5.439463 44 H 4.166097 2.312166 6.122472 3.369081 2.082193 45 H 3.515070 3.835253 6.770475 2.743711 2.042996 46 H 4.242099 4.672679 5.552855 2.586904 5.149040 47 H 3.507749 4.418790 6.635369 3.931057 5.969243 48 H 4.640438 3.518822 4.930811 3.328147 5.260957 6 7 8 9 10 6 N 0.000000 7 N 2.273541 0.000000 8 N 4.398137 6.379483 0.000000 9 N 9.061681 11.118604 7.659207 0.000000 10 C 1.324966 1.364609 5.679093 9.794091 0.000000 11 C 2.218021 1.321913 5.631492 11.238785 2.093316 12 C 2.437561 3.611324 3.355694 10.008493 3.476929 13 C 3.308398 4.370384 2.976945 10.025642 4.270936 14 C 4.619022 5.880981 2.484022 10.080741 5.719261 15 C 5.734645 6.878267 3.188133 10.404537 6.743917 16 C 4.699780 6.415049 1.304183 8.923105 5.963581 17 C 5.990831 8.029072 2.312600 7.794497 7.314476 18 C 5.183456 7.320829 1.385048 6.890448 6.485991 19 C 8.120093 10.242412 6.502588 1.173725 8.942524 20 C 5.536817 7.780595 2.467506 5.418191 6.749309 21 C 6.449807 8.721184 3.742632 4.852574 7.624838 22 C 7.157222 9.416928 4.888309 3.526831 8.215540 23 C 7.068642 9.265859 5.102008 2.606645 8.017620 24 C 6.238109 8.378668 4.255886 3.530802 7.180228 25 C 5.419894 7.596489 2.871979 4.856771 6.504658 26 C 4.051109 4.314074 4.446597 11.377503 4.643266 27 C 4.411297 4.341832 5.230110 11.574988 4.723331 28 C 5.495725 4.907665 6.583987 12.899978 5.571040 29 C 6.193186 5.414673 7.245644 13.975020 6.272749 30 C 5.943197 5.388410 6.706845 13.821765 6.212452 31 C 4.940871 4.861274 5.368281 12.586986 5.449638 32 H 2.102959 2.154290 6.294212 9.464743 1.081130 33 H 3.245724 2.150508 6.128726 12.194073 3.153694 34 H 3.128897 4.858211 1.996800 8.174697 4.223037 35 H 5.116167 6.155393 3.325981 10.976646 6.166770 36 H 6.855518 8.924291 3.354226 7.746791 8.168130 37 H 6.833125 9.073575 4.084403 5.655204 8.042921 38 H 7.990939 10.238375 5.848311 3.503042 9.021799 39 H 6.488771 8.495387 4.894222 3.510798 7.295925 40 H 5.010309 7.064096 2.519768 5.670907 6.062791 41 H 4.188271 4.363434 4.992610 10.787060 4.491219 42 H 7.135061 6.129364 8.321465 14.980427 7.090356 43 H 6.738402 6.088711 7.454759 14.719637 6.994461 44 H 3.269656 3.999782 4.069887 10.937972 4.142120 45 H 2.508470 4.204674 2.735930 9.174971 3.751206 46 H 5.600725 6.858452 3.003004 9.675715 6.582725 47 H 6.636699 7.883747 3.488244 10.593107 7.713445 48 H 6.084110 6.881389 4.191925 11.362145 6.947022 11 12 13 14 15 11 C 0.000000 12 C 2.537196 0.000000 13 C 3.344834 1.560954 0.000000 14 C 4.789569 2.564300 1.573116 0.000000 15 C 5.857523 3.936692 2.566749 1.540592 0.000000 16 C 5.448027 2.972966 2.529440 1.507723 2.492971 17 C 7.215971 4.777327 4.830061 3.932169 4.709361 18 C 6.645708 4.362964 4.279995 3.685115 4.377048 19 C 10.273331 8.921906 8.931880 8.939089 9.293867 20 C 7.328413 5.326647 5.285363 4.945330 5.505596 21 C 8.330049 6.373631 6.535421 6.164650 6.803595 22 C 9.189176 7.446446 7.598884 7.361980 7.917595 23 C 9.163832 7.632540 7.630799 7.559708 7.963309 24 C 8.258399 6.780427 6.590917 6.605724 6.891279 25 C 7.297619 5.586302 5.336490 5.242259 5.580436 26 C 3.242065 2.518856 1.528214 2.548875 3.021503 27 C 3.590260 3.579017 2.542397 3.646674 3.701450 28 C 4.242969 4.713924 3.818047 4.798398 4.712937 29 C 4.587738 5.070869 4.360202 5.150288 5.160968 30 C 4.314694 4.385898 3.855314 4.440200 4.695709 31 C 3.652148 3.108717 2.564240 3.133425 3.654341 32 H 3.135990 4.463332 5.199274 6.620435 7.588034 33 H 1.080764 2.873489 3.531603 4.857377 5.868971 34 H 4.254827 2.625455 1.934778 2.544981 3.140861 35 H 4.940127 2.773601 2.175312 1.092672 2.162281 36 H 8.140202 5.734866 5.889096 4.969996 5.711423 37 H 8.596949 6.534731 6.831275 6.334437 7.086040 38 H 10.034864 8.310146 8.562589 8.295671 8.899397 39 H 8.484953 7.232477 6.927564 7.077958 7.227858 40 H 6.734189 5.096449 4.614798 4.611999 4.801680 41 H 3.852546 3.821121 2.738308 3.894080 3.850538 42 H 5.412446 6.115385 5.443394 6.203352 6.131357 43 H 4.988951 5.062203 4.699904 5.108208 5.407812 44 H 2.768763 1.091133 2.192356 2.839275 4.258435 45 H 3.325765 1.090248 2.185672 2.751839 4.192594 46 H 5.995573 4.216647 2.774630 2.168096 1.091666 47 H 6.827391 4.737593 3.522038 2.180193 1.093278 48 H 5.831733 4.259035 2.827112 2.177559 1.092654 16 17 18 19 20 16 C 0.000000 17 C 2.446490 0.000000 18 C 2.239226 1.373329 0.000000 19 C 7.758863 6.634838 5.716744 0.000000 20 C 3.605373 2.543272 1.472381 4.244478 0.000000 21 C 4.739090 3.042247 2.509542 3.728194 1.405603 22 C 5.995363 4.422833 3.783465 2.459349 2.430227 23 C 6.342854 5.226800 4.283841 1.432923 2.811560 24 C 5.549903 4.956928 3.771774 2.460928 2.429712 25 C 4.163427 3.773262 2.491594 3.730625 1.405222 26 C 3.876427 6.263434 5.776252 10.312259 6.780077 27 C 4.903991 7.279298 6.601088 10.575483 7.415989 28 C 6.161078 8.573074 7.957557 11.920799 8.801811 29 C 6.601917 9.015883 8.588735 12.955760 9.583564 30 C 5.881924 8.223503 7.978568 12.751351 9.107941 31 C 4.530303 6.853320 6.614308 11.495904 7.766301 32 H 6.744747 7.907167 6.989636 8.709547 7.037615 33 H 5.728593 7.641887 7.202184 11.199377 8.034476 34 H 2.514317 4.260666 3.236166 7.106238 3.817965 35 H 2.123256 4.278676 4.344355 9.821341 5.712668 36 H 3.506013 1.079798 2.212281 6.627403 2.942307 37 H 4.849134 2.754825 2.734877 4.593231 2.163919 38 H 6.886077 5.088061 4.658335 2.677263 3.413794 39 H 6.188770 5.895617 4.641124 2.680472 3.412918 40 H 3.777565 4.040138 2.689236 4.604655 2.152836 41 H 4.935890 7.197632 6.343860 9.831449 6.973097 42 H 7.668433 10.084739 9.667808 13.977018 10.656921 43 H 6.515846 8.766838 8.664930 13.630917 9.869225 44 H 3.389279 5.128917 4.986521 9.835835 6.091164 45 H 2.559651 3.909577 3.503850 8.073804 4.430250 46 H 2.772405 4.832991 4.217844 8.602473 5.111185 47 H 2.707266 4.530726 4.432312 9.473948 5.616705 48 H 3.445044 5.740500 5.429971 10.267719 6.549839 21 22 23 24 25 21 C 0.000000 22 C 1.387852 0.000000 23 C 2.418444 1.405416 0.000000 24 C 2.791989 2.428402 1.404364 0.000000 25 C 2.418084 2.793586 2.419363 1.388903 0.000000 26 C 8.053307 9.093357 9.050340 7.938094 6.728493 27 C 8.746508 9.653751 9.412426 8.188830 7.105302 28 C 10.133018 11.042214 10.780719 9.538744 8.478111 29 C 10.876508 11.885631 11.752876 10.567453 9.425386 30 C 10.335644 11.444212 11.473994 10.382663 9.152204 31 C 8.971873 10.103268 10.190683 9.148048 7.886169 32 H 7.819712 8.238014 7.930757 7.148663 6.671417 33 H 9.067228 10.011134 10.040367 9.114654 8.073143 34 H 5.147408 6.026424 5.858926 4.729517 3.551637 35 H 6.821766 8.091146 8.418687 7.551554 6.174760 36 H 2.940589 4.265372 5.291286 5.296907 4.296602 37 H 1.084987 2.135995 3.396111 3.876677 3.406022 38 H 2.150660 1.084559 2.158680 3.409969 3.878103 39 H 3.876548 3.410261 2.157880 1.084573 2.150711 40 H 3.398983 3.877103 3.402111 2.146342 1.083534 41 H 8.321802 9.114092 8.739845 7.463529 6.482117 42 H 11.955508 12.953899 12.793761 11.589286 10.468819 43 H 11.048549 12.209693 12.324802 11.281400 10.018227 44 H 7.057287 8.208535 8.518120 7.735833 6.505293 45 H 5.378223 6.472139 6.764528 6.035613 4.848358 46 H 6.473825 7.459050 7.335102 6.168378 4.938000 47 H 6.824414 7.978872 8.128757 7.150874 5.837519 48 H 7.862560 8.963294 8.959906 7.836969 6.554680 26 27 28 29 30 26 C 0.000000 27 C 1.398011 0.000000 28 C 2.413124 1.389587 0.000000 29 C 2.832462 2.435900 1.389671 0.000000 30 C 2.450537 2.795535 2.389653 1.394598 0.000000 31 C 1.398311 2.385176 2.727753 2.398775 1.387523 32 H 5.619710 5.566633 6.387911 7.178385 7.220634 33 H 3.040939 3.466607 3.848567 3.887005 3.501102 34 H 3.210654 3.628418 5.017597 5.901194 5.656769 35 H 2.762043 4.047136 5.004599 5.057389 4.098597 36 H 7.316538 8.353957 9.642306 10.053810 9.216472 37 H 8.355971 9.188129 10.558430 11.186734 10.522196 38 H 10.071091 10.675784 12.064669 12.877484 12.390270 39 H 8.159709 8.226449 9.526084 10.649290 10.605939 40 H 5.909884 6.172560 7.526190 8.524373 8.342760 41 H 2.150447 1.081447 2.148987 3.409435 3.876817 42 H 3.915782 3.409231 2.147446 1.083647 2.170191 43 H 3.415494 3.878820 3.388992 2.170891 1.083973 44 H 2.732221 3.971392 4.899819 4.951363 4.021874 45 H 3.465801 4.491264 5.710171 6.127611 5.422700 46 H 3.343266 3.696562 4.802459 5.514738 5.284749 47 H 4.029839 4.761655 5.693484 6.024908 5.464433 48 H 2.683918 3.214610 3.977716 4.307209 3.921178 31 32 33 34 35 31 C 0.000000 32 H 6.492119 0.000000 33 H 3.049473 4.167493 0.000000 34 H 4.450530 4.850667 4.837756 0.000000 35 H 2.822937 7.142215 4.808652 3.540191 0.000000 36 H 7.849658 8.709913 8.575188 5.297344 5.225811 37 H 9.138624 8.306616 9.271374 5.685629 6.839333 38 H 11.035587 9.001814 10.862329 7.051365 8.963150 39 H 9.445693 7.170944 9.363696 5.001564 8.085864 40 H 7.132521 6.299051 7.467334 2.758195 5.626964 41 H 3.373419 5.191143 4.010475 3.191314 4.535587 42 H 3.394550 7.951637 4.648698 6.953967 6.066435 43 H 2.135899 8.022195 4.054667 6.574264 4.564478 44 H 2.790447 5.177018 2.743323 3.623560 2.607291 45 H 4.100737 4.598699 3.821941 2.525973 3.060736 46 H 4.282165 7.318411 6.160347 2.701611 3.063283 47 H 4.464956 8.552241 6.812206 3.961695 2.527665 48 H 3.114165 7.835175 5.677945 3.793355 2.481144 36 37 38 39 40 36 H 0.000000 37 H 2.321983 0.000000 38 H 4.728499 2.462299 0.000000 39 H 6.310917 4.961183 4.304321 0.000000 40 H 4.765448 4.301633 4.961629 2.477498 0.000000 41 H 8.273329 8.874637 10.158210 7.397254 5.503607 42 H 11.118662 12.270327 13.950100 11.631131 9.548899 43 H 9.709680 11.150194 13.123249 11.558791 9.252432 44 H 6.020182 7.075767 9.017561 8.246515 6.062651 45 H 4.815442 5.491874 7.295521 6.602177 4.532944 46 H 5.846324 6.913368 8.486637 6.389701 4.052897 47 H 5.426419 7.017094 8.912626 7.562841 5.171145 48 H 6.740853 8.147335 9.955671 8.096864 5.710939 41 42 43 44 45 41 H 0.000000 42 H 4.290686 0.000000 43 H 4.960195 2.535932 0.000000 44 H 4.460632 5.947789 4.496350 0.000000 45 H 4.572968 7.182875 6.065896 1.774826 0.000000 46 H 3.534560 6.478130 6.118772 4.773169 4.395337 47 H 4.928911 6.947717 6.045440 4.953978 4.848470 48 H 3.564838 5.211403 4.623034 4.450519 4.752213 46 47 48 46 H 0.000000 47 H 1.778663 0.000000 48 H 1.773230 1.774348 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319343 0.0727135 0.0650541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9841282454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9255035267 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000530 -0.000244 0.000373 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157005 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003841 -0.000039228 0.000000100 2 9 0.000014051 0.000027474 0.000013800 3 9 -0.000003129 -0.000000719 0.000001784 4 8 0.000040458 0.000072978 0.000052869 5 7 -0.000050220 0.000085950 0.000045627 6 7 0.000018707 -0.000031672 -0.000029216 7 7 0.000001814 -0.000007225 -0.000010330 8 7 0.000012479 0.000027108 0.000005821 9 7 -0.015864893 0.009279751 -0.014471368 10 6 -0.000002225 0.000000307 0.000006137 11 6 -0.000004692 -0.000006513 0.000000487 12 6 -0.000012389 -0.000034434 0.000002959 13 6 0.000004071 -0.000044481 -0.000018135 14 6 -0.000030338 -0.000028635 0.000021255 15 6 -0.000018926 0.000003735 0.000012682 16 6 -0.000008253 0.000008555 0.000003761 17 6 -0.000019090 -0.000010106 -0.000006509 18 6 0.000011893 -0.000040954 -0.000004138 19 6 0.015522809 -0.009067079 0.014161674 20 6 -0.000035421 0.000038793 -0.000039078 21 6 0.000027766 -0.000036481 0.000066324 22 6 -0.000234366 0.000105733 0.000093146 23 6 0.000439649 -0.000284630 0.000406113 24 6 0.000029876 -0.000010066 -0.000275683 25 6 0.000095808 0.000027745 0.000033234 26 6 0.000001155 0.000007831 -0.000000645 27 6 -0.000001903 -0.000002488 0.000006978 28 6 -0.000002234 -0.000015129 -0.000009108 29 6 0.000011883 0.000031901 0.000011841 30 6 -0.000005270 -0.000004958 0.000004822 31 6 -0.000003098 -0.000014865 -0.000008333 32 1 0.000002573 -0.000003479 -0.000005234 33 1 0.000001953 0.000010317 0.000003132 34 1 -0.000040917 -0.000070945 -0.000041452 35 1 0.000033051 0.000033993 -0.000033262 36 1 0.000009117 0.000042330 0.000017191 37 1 -0.000000825 -0.000020807 0.000008634 38 1 0.000005988 0.000002192 -0.000009963 39 1 -0.000006319 0.000006763 0.000008873 40 1 0.000000038 -0.000022119 0.000001478 41 1 0.000014247 0.000021641 0.000004824 42 1 -0.000010207 -0.000024761 -0.000010088 43 1 0.000003125 0.000000888 -0.000003820 44 1 -0.000006055 -0.000018718 -0.000024553 45 1 0.000045508 0.000012737 0.000009992 46 1 0.000006610 0.000004197 -0.000012448 47 1 0.000008332 -0.000009931 0.000007440 48 1 0.000001651 -0.000002491 0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.015864893 RMS 0.002727973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023392844 RMS 0.001451299 Search for a local minimum. Step number 111 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312358 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31664 0.00001 0.00000 0.00001 0.00001 3.31665 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58090 0.00000 0.00000 0.00001 0.00001 2.58090 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54677 R5 2.66331 0.00000 0.00000 0.00000 0.00000 2.66331 R6 1.84278 -0.00001 0.00000 -0.00001 -0.00001 1.84277 R7 2.57167 0.00000 0.00000 0.00000 0.00000 2.57167 R8 2.55913 0.00000 0.00000 0.00000 0.00000 2.55913 R9 2.73520 -0.00000 0.00000 -0.00000 -0.00000 2.73520 R10 2.50382 -0.00000 0.00000 -0.00000 -0.00000 2.50382 R11 2.57874 0.00000 0.00000 0.00000 0.00000 2.57874 R12 2.49805 -0.00000 0.00000 -0.00000 -0.00000 2.49805 R13 2.46455 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94978 0.00000 0.00000 0.00001 0.00001 2.94978 R19 2.06194 -0.00000 0.00000 -0.00000 -0.00000 2.06194 R20 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R21 2.97276 0.00001 0.00000 0.00002 0.00002 2.97277 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91130 -0.00000 0.00000 -0.00001 -0.00001 2.91129 R24 2.84918 -0.00000 0.00000 -0.00000 -0.00000 2.84918 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R27 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R28 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59522 0.00001 0.00000 0.00002 0.00002 2.59523 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04053 R31 2.78240 -0.00003 0.00000 -0.00007 -0.00007 2.78233 R32 2.70783 -0.00051 0.00000 -0.00109 -0.00109 2.70675 R33 2.65621 0.00007 0.00000 0.00014 0.00014 2.65635 R34 2.65548 0.00007 0.00000 0.00014 0.00014 2.65562 R35 2.62266 -0.00007 0.00000 -0.00015 -0.00015 2.62251 R36 2.05033 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R37 2.65585 0.00020 0.00000 0.00042 0.00042 2.65627 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65386 0.00020 0.00000 0.00043 0.00043 2.65429 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04955 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R43 2.64186 -0.00000 0.00000 -0.00000 -0.00000 2.64186 R44 2.64243 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63541 -0.00000 0.00000 -0.00000 -0.00000 2.63541 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62204 -0.00000 0.00000 -0.00000 -0.00000 2.62204 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55633 0.00000 0.00000 0.00001 0.00001 1.55634 A2 1.86845 -0.00000 0.00000 -0.00000 -0.00000 1.86844 A3 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A4 2.10175 -0.00000 0.00000 -0.00001 -0.00001 2.10174 A5 2.26512 0.00000 0.00000 0.00000 0.00000 2.26512 A6 1.78298 -0.00000 0.00000 -0.00000 -0.00000 1.78298 A7 1.78655 0.00000 0.00000 0.00000 0.00000 1.78655 A8 1.96720 -0.00001 0.00000 -0.00002 -0.00002 1.96718 A9 2.01418 -0.00000 0.00000 -0.00000 -0.00000 2.01417 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12105 A11 2.14794 -0.00000 0.00000 -0.00000 -0.00000 2.14794 A12 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A13 2.14229 0.00001 0.00000 0.00002 0.00002 2.14230 A14 2.21201 -0.00001 0.00000 -0.00001 -0.00001 2.21200 A15 1.95459 -0.00000 0.00000 -0.00001 -0.00001 1.95458 A16 1.90966 -0.00000 0.00000 -0.00000 -0.00000 1.90966 A17 1.85674 -0.00001 0.00000 -0.00002 -0.00002 1.85672 A18 1.92431 -0.00001 0.00000 -0.00001 -0.00001 1.92429 A19 1.91606 0.00000 0.00000 0.00001 0.00001 1.91607 A20 1.90072 0.00001 0.00000 0.00003 0.00003 1.90075 A21 1.91848 -0.00000 0.00000 -0.00001 -0.00001 1.91848 A22 1.92478 0.00000 0.00000 0.00001 0.00001 1.92479 A23 1.86753 0.00000 0.00000 0.00001 0.00001 1.86753 A24 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A25 1.90670 0.00001 0.00000 0.00001 0.00001 1.90672 A26 1.92921 -0.00001 0.00000 -0.00002 -0.00002 1.92919 A27 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A28 1.92609 0.00000 0.00000 0.00001 0.00001 1.92610 A29 1.88527 -0.00002 0.00000 -0.00003 -0.00003 1.88523 A30 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A31 1.90618 0.00001 0.00000 0.00001 0.00001 1.90620 A32 1.89227 0.00001 0.00000 0.00001 0.00001 1.89228 A33 1.91514 0.00000 0.00000 0.00001 0.00001 1.91514 A34 1.93013 0.00001 0.00000 0.00001 0.00001 1.93014 A35 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A36 1.90220 -0.00000 0.00000 -0.00001 -0.00001 1.90219 A37 1.89445 -0.00001 0.00000 -0.00002 -0.00002 1.89444 A38 1.89416 0.00000 0.00000 0.00000 0.00000 1.89416 A39 1.98099 0.00000 0.00000 0.00000 0.00000 1.98099 A40 2.13885 0.00000 0.00000 0.00000 0.00000 2.13885 A41 2.16332 -0.00000 0.00000 -0.00000 -0.00000 2.16332 A42 1.93153 -0.00001 0.00000 -0.00001 -0.00001 1.93152 A43 2.11032 0.00000 0.00000 0.00001 0.00001 2.11033 A44 2.24099 0.00000 0.00000 0.00001 0.00001 2.24100 A45 1.98864 0.00001 0.00000 0.00002 0.00002 1.98866 A46 2.08395 -0.00000 0.00000 -0.00001 -0.00001 2.08394 A47 2.21054 -0.00000 0.00000 -0.00001 -0.00001 2.21053 A48 2.11816 -0.00002 0.00000 -0.00004 -0.00004 2.11812 A49 2.09341 -0.00002 0.00000 -0.00005 -0.00005 2.09336 A50 2.07162 0.00004 0.00000 0.00009 0.00009 2.07171 A51 2.11027 0.00001 0.00000 0.00003 0.00003 2.11030 A52 2.09612 0.00001 0.00000 0.00001 0.00001 2.09614 A53 2.07660 -0.00002 0.00000 -0.00004 -0.00004 2.07655 A54 2.09352 -0.00004 0.00000 -0.00008 -0.00008 2.09343 A55 2.10121 0.00002 0.00000 0.00005 0.00005 2.10126 A56 2.08841 0.00002 0.00000 0.00003 0.00003 2.08845 A57 2.09614 -0.00001 0.00000 -0.00001 -0.00001 2.09613 A58 2.09966 -0.00000 0.00000 -0.00001 -0.00001 2.09965 A59 2.08739 0.00001 0.00000 0.00002 0.00002 2.08741 A60 2.09484 -0.00004 0.00000 -0.00009 -0.00009 2.09475 A61 2.08863 0.00002 0.00000 0.00003 0.00003 2.08867 A62 2.09971 0.00002 0.00000 0.00005 0.00005 2.09976 A63 2.10868 0.00001 0.00000 0.00003 0.00003 2.10871 A64 2.08057 0.00000 0.00000 0.00001 0.00001 2.08058 A65 2.09392 -0.00002 0.00000 -0.00004 -0.00004 2.09388 A66 2.10455 0.00000 0.00000 0.00000 0.00000 2.10455 A67 2.13478 -0.00000 0.00000 -0.00000 -0.00000 2.13478 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04330 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A70 2.09004 0.00001 0.00000 0.00001 0.00001 2.09005 A71 2.10013 -0.00000 0.00000 -0.00001 -0.00001 2.10012 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 A76 2.09445 -0.00000 0.00000 -0.00001 -0.00001 2.09444 A77 2.12496 0.00000 0.00000 0.00001 0.00001 2.12497 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12568 -0.00000 0.00000 -0.00001 -0.00001 2.12567 A80 2.07827 0.00001 0.00000 0.00001 0.00001 2.07828 A81 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A82 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 A83 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A84 3.13959 0.00000 0.00000 0.00001 0.00001 3.13960 A85 3.14461 0.00000 0.00000 0.00000 0.00000 3.14461 D1 -0.00066 0.00001 0.00000 0.00002 0.00002 -0.00064 D2 3.13312 0.00001 0.00000 0.00002 0.00002 3.13314 D3 0.00782 -0.00001 0.00000 -0.00003 -0.00003 0.00779 D4 -3.10795 -0.00003 0.00000 -0.00006 -0.00006 -3.10801 D5 1.16097 0.00005 0.00000 0.00011 0.00011 1.16108 D6 -0.95459 0.00005 0.00000 0.00011 0.00011 -0.95449 D7 -3.05368 0.00006 0.00000 0.00013 0.00013 -3.05355 D8 0.01076 0.00000 0.00000 0.00000 0.00000 0.01077 D9 3.06304 -0.00002 0.00000 -0.00005 -0.00005 3.06300 D10 -0.01315 -0.00000 0.00000 -0.00000 -0.00000 -0.01315 D11 3.12860 -0.00000 0.00000 -0.00001 -0.00001 3.12859 D12 -3.05448 0.00003 0.00000 0.00006 0.00006 -3.05443 D13 0.08726 0.00002 0.00000 0.00005 0.00005 0.08731 D14 -1.59133 0.00003 0.00000 0.00007 0.00007 -1.59126 D15 2.55277 0.00004 0.00000 0.00009 0.00009 2.55286 D16 0.50210 0.00003 0.00000 0.00007 0.00007 0.50217 D17 1.44067 0.00000 0.00000 0.00001 0.00001 1.44068 D18 -0.69842 0.00002 0.00000 0.00003 0.00003 -0.69838 D19 -2.74908 0.00000 0.00000 0.00001 0.00001 -2.74908 D20 -0.00537 -0.00000 0.00000 -0.00001 -0.00001 -0.00538 D21 3.12871 0.00001 0.00000 0.00001 0.00001 3.12872 D22 -0.00214 0.00000 0.00000 0.00001 0.00001 -0.00213 D23 -3.13609 -0.00001 0.00000 -0.00001 -0.00001 -3.13610 D24 0.00905 -0.00000 0.00000 -0.00000 -0.00000 0.00905 D25 -3.13269 0.00000 0.00000 0.00001 0.00001 -3.13269 D26 -0.00673 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D27 -3.14038 -0.00000 0.00000 -0.00001 -0.00001 -3.14039 D28 0.01312 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-0.00001 0.00000 -0.00002 -0.00002 -3.13838 D85 0.00686 -0.00001 0.00000 -0.00002 -0.00002 0.00684 D86 3.13820 -0.00000 0.00000 -0.00001 -0.00001 3.13819 D87 -3.11334 -0.00001 0.00000 -0.00003 -0.00003 -3.11336 D88 0.01800 -0.00001 0.00000 -0.00002 -0.00002 0.01798 D89 3.14141 -0.00000 0.00000 -0.00001 -0.00001 3.14140 D90 0.00245 0.00000 0.00000 0.00001 0.00001 0.00246 D91 0.00999 -0.00001 0.00000 -0.00001 -0.00001 0.00998 D92 -3.12897 -0.00000 0.00000 -0.00000 -0.00000 -3.12897 D93 3.13829 0.00001 0.00000 0.00003 0.00003 3.13832 D94 -0.00105 0.00001 0.00000 0.00001 0.00001 -0.00104 D95 -0.00594 0.00000 0.00000 0.00001 0.00001 -0.00593 D96 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D97 0.00018 -0.00001 0.00000 -0.00002 -0.00002 0.00016 D98 -3.13569 0.00001 0.00000 0.00001 0.00001 -3.13567 D99 3.13950 -0.00000 0.00000 -0.00001 -0.00001 3.13949 D100 0.00363 0.00001 0.00000 0.00003 0.00003 0.00366 D101 -3.10678 -0.00003 0.00000 -0.00006 -0.00006 -3.10683 D102 0.02235 -0.00002 0.00000 -0.00004 -0.00004 0.02231 D103 -0.00042 -0.00002 0.00000 -0.00004 -0.00004 -0.00046 D104 3.12871 -0.00001 0.00000 -0.00003 -0.00003 3.12868 D105 -0.02768 0.00003 0.00000 0.00007 0.00007 -0.02761 D106 3.10420 0.00002 0.00000 0.00005 0.00005 3.10424 D107 -3.13337 0.00002 0.00000 0.00005 0.00005 -3.13332 D108 -0.00150 0.00001 0.00000 0.00003 0.00003 -0.00147 D109 -3.14150 0.00001 0.00000 0.00003 0.00003 -3.14148 D110 0.00209 0.00001 0.00000 0.00002 0.00002 0.00211 D111 0.01263 0.00001 0.00000 0.00001 0.00001 0.01264 D112 -3.12697 0.00000 0.00000 0.00001 0.00001 -3.12696 D113 -3.14140 0.00000 0.00000 0.00001 0.00001 -3.14139 D114 -0.00225 0.00001 0.00000 0.00002 0.00002 -0.00223 D115 -0.00180 0.00000 0.00000 0.00001 0.00001 -0.00180 D116 3.13734 0.00001 0.00000 0.00002 0.00002 3.13737 D117 -0.00011 -0.00001 0.00000 -0.00002 -0.00002 -0.00013 D118 3.14147 -0.00001 0.00000 -0.00001 -0.00001 3.14146 D119 -3.13921 -0.00002 0.00000 -0.00004 -0.00004 -3.13924 D120 0.00237 -0.00001 0.00000 -0.00003 -0.00003 0.00234 D121 3.13382 -0.00001 0.00000 -0.00002 -0.00002 3.13380 D122 0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00178 D123 -0.00776 -0.00001 0.00000 -0.00003 -0.00003 -0.00779 D124 -3.13980 -0.00000 0.00000 -0.00001 -0.00001 -3.13980 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032669 0.000006 NO RMS Displacement 0.003123 0.000004 NO Predicted change in Energy=-5.655831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.011578 7.924337 6.660223 2 9 0 -2.053003 10.789071 2.832616 3 9 0 2.377606 9.531359 -0.064171 4 8 0 1.079820 8.397178 4.427094 5 7 0 1.116336 11.145713 5.106936 6 7 0 2.108239 10.852941 5.991459 7 7 0 2.786602 12.452677 4.525288 8 7 0 -0.511567 7.354337 6.481598 9 7 0 3.780880 4.328416 12.019946 10 6 0 3.079559 11.664730 5.600220 11 6 0 1.547209 12.092400 4.239711 12 6 0 -0.122020 10.396523 5.120078 13 6 0 -0.070935 9.166085 4.160912 14 6 0 -1.365672 8.291895 4.345759 15 6 0 -1.340564 7.063044 3.416938 16 6 0 -1.495633 7.843692 5.779443 17 6 0 -2.216670 7.248966 8.040359 18 6 0 -0.890207 7.017153 7.770509 19 6 0 3.002729 4.783494 11.310294 20 6 0 0.108899 6.452901 8.693120 21 6 0 -0.126623 6.390727 10.077533 22 6 0 0.815386 5.843245 10.937065 23 6 0 2.028035 5.349035 10.426124 24 6 0 2.278043 5.416487 9.045609 25 6 0 1.327239 5.962472 8.193136 26 6 0 0.043239 9.656514 2.718041 27 6 0 1.171408 9.352184 1.950543 28 6 0 1.279661 9.839916 0.653874 29 6 0 0.299441 10.635009 0.072340 30 6 0 -0.831201 10.946599 0.826968 31 6 0 -0.936308 10.455687 2.120481 32 1 0 4.031450 11.695077 6.111907 33 1 0 0.931398 12.474425 3.437910 34 1 0 0.969968 8.017137 5.318399 35 1 0 -2.230455 8.912221 4.098211 36 1 0 -2.762666 7.041115 8.948463 37 1 0 -1.045868 6.791594 10.491637 38 1 0 0.626282 5.802390 12.004216 39 1 0 3.214751 5.038651 8.650528 40 1 0 1.518641 6.009089 7.127664 41 1 0 1.961378 8.747162 2.374128 42 1 0 0.426325 10.997337 -0.941025 43 1 0 -1.630571 11.562100 0.430528 44 1 0 -0.947425 11.055314 4.845728 45 1 0 -0.266034 10.058495 6.146546 46 1 0 -0.443715 6.471965 3.611932 47 1 0 -2.221805 6.437632 3.582863 48 1 0 -1.329369 7.376520 2.370278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876079 0.000000 3 F 8.766031 5.440911 0.000000 4 O 4.685080 4.251834 4.810622 0.000000 5 N 5.461651 3.917197 5.562130 2.831601 0.000000 6 N 5.936033 5.224777 6.204014 3.087986 1.360870 7 N 7.660464 5.390222 5.455686 4.401116 2.199150 8 N 2.570382 5.242947 7.478893 2.800181 4.349057 9 N 9.369885 12.656274 13.231239 9.027843 10.068020 10 C 7.226071 5.896575 6.093384 4.006505 2.089726 11 C 6.634317 4.079229 5.076602 3.729374 1.354233 12 C 4.102840 3.019151 5.820058 2.433521 1.447406 13 C 4.054119 2.885662 4.896948 1.409365 2.494694 14 C 2.863712 2.999653 5.915732 2.449107 3.857982 15 C 3.748735 3.838265 5.659990 2.942547 5.055752 16 C 1.755097 4.203535 7.210966 2.961106 4.263566 17 C 1.729965 6.299184 9.591668 5.024034 5.907498 18 C 2.560455 6.321570 8.853363 4.118725 5.307150 19 C 8.225566 11.554151 12.341453 8.008416 9.083939 20 C 4.004394 7.604058 9.555840 4.787679 5.991504 21 C 4.727888 8.691673 10.908203 6.116274 6.990112 22 C 6.104750 9.918212 11.707686 6.998015 7.886516 23 C 6.797932 10.193636 11.298687 6.795487 7.920001 24 C 6.321350 9.285682 9.996508 5.625916 7.048882 25 C 5.002406 7.966007 9.056675 4.491334 6.036149 26 C 5.279502 2.385381 3.633956 2.362475 3.012651 27 C 6.458886 3.638615 2.355014 2.655886 3.630784 28 C 7.626297 4.093221 1.347694 4.044579 4.643441 29 C 7.855622 3.629993 2.357000 4.957899 5.125942 30 C 6.922065 2.353771 3.618491 4.807542 4.706450 31 C 5.596762 1.365756 4.075428 3.690894 3.688956 32 H 8.007707 6.971023 6.749875 4.735701 3.132038 33 H 6.828885 3.480438 4.797679 4.198150 2.141338 34 H 4.202596 4.795945 5.765967 0.975153 3.139128 35 H 2.854816 2.270636 6.240431 3.366207 4.148134 36 H 2.465376 7.207939 10.670112 6.086574 6.830206 37 H 4.452735 8.697973 11.430292 6.623830 7.254549 38 H 6.804039 10.777931 12.752189 8.021932 8.738634 39 H 7.145325 9.729576 9.840285 5.803019 7.365907 40 H 4.940604 7.352027 8.053986 3.631613 5.534446 41 H 6.616490 4.527124 2.594901 2.261483 3.733012 42 H 8.890527 4.520045 2.593350 6.000382 6.089003 43 H 7.345039 2.558525 4.520412 5.773689 5.439454 44 H 4.166070 2.312100 6.122531 3.369075 2.082189 45 H 3.515182 3.835248 6.770503 2.743686 2.042983 46 H 4.242097 4.672744 5.552790 2.586907 5.149049 47 H 3.507732 4.418867 6.635254 3.931065 5.969255 48 H 4.640427 3.518935 4.930673 3.328126 5.260949 6 7 8 9 10 6 N 0.000000 7 N 2.273541 0.000000 8 N 4.398164 6.379509 0.000000 9 N 9.039348 11.097842 7.632469 0.000000 10 C 1.324965 1.364611 5.679129 9.773752 0.000000 11 C 2.218024 1.321911 5.631506 11.216095 2.093319 12 C 2.437555 3.611319 3.355649 9.983121 3.476923 13 C 3.308351 4.370352 2.976941 10.000197 4.270884 14 C 4.619019 5.880962 2.484013 10.054317 5.719245 15 C 5.734607 6.878232 3.188139 10.378782 6.743865 16 C 4.699833 6.415075 1.304177 8.896214 5.963627 17 C 5.990948 8.029138 2.312621 7.767710 7.314594 18 C 5.183529 7.320881 1.385046 6.863386 6.486075 19 C 8.119625 10.242039 6.501985 1.147266 8.942161 20 C 5.536848 7.780631 2.467467 5.391164 6.749371 21 C 6.449958 8.721326 3.742655 4.826456 7.625027 22 C 7.157342 9.417068 4.888290 3.501641 8.215722 23 C 7.068640 9.265906 5.101969 2.579612 8.017671 24 C 6.237925 8.378538 4.255741 3.505581 7.180089 25 C 5.419782 7.596421 2.871908 4.830627 6.504582 26 C 4.051040 4.314013 4.446593 11.352709 4.643181 27 C 4.411227 4.341800 5.230130 11.551643 4.723246 28 C 5.495687 4.907672 6.583993 12.877123 5.570989 29 C 6.193158 5.414668 7.245628 13.951301 6.272705 30 C 5.943151 5.388353 6.706814 13.796898 6.212382 31 C 4.940805 4.861186 5.368252 12.561637 5.449547 32 H 2.102961 2.154290 6.294259 9.446449 1.081129 33 H 3.245732 2.150499 6.128743 12.170799 3.153694 34 H 3.128971 4.858313 1.996818 8.149762 4.223119 35 H 5.116155 6.155330 3.325976 10.949945 6.166732 36 H 6.855626 8.924341 3.354248 7.720799 8.168240 37 H 6.833340 9.073754 4.084430 5.630317 8.043169 38 H 7.991090 10.238538 5.848294 3.482001 9.022015 39 H 6.488527 8.495216 4.894088 3.489687 7.295723 40 H 5.010139 7.063987 2.519690 5.645955 6.062658 41 H 4.188192 4.363408 4.992667 10.764651 4.491125 42 H 7.135055 6.129396 8.321444 14.957082 7.090342 43 H 6.738364 6.088646 7.454723 14.694372 6.994396 44 H 3.269669 3.999783 4.069801 10.912260 4.142131 45 H 2.508459 4.204661 2.735876 9.149215 3.751194 46 H 5.600675 6.858431 3.003027 9.650736 6.582671 47 H 6.636684 7.883722 3.488256 10.567184 7.713413 48 H 6.084045 6.881327 4.191927 11.336740 6.946936 11 12 13 14 15 11 C 0.000000 12 C 2.537197 0.000000 13 C 3.344834 1.560957 0.000000 14 C 4.789568 2.564313 1.573125 0.000000 15 C 5.857526 3.936701 2.566756 1.540589 0.000000 16 C 5.448044 2.972965 2.529453 1.507722 2.492967 17 C 7.215993 4.777312 4.830076 3.932170 4.709368 18 C 6.645725 4.362916 4.279989 3.685097 4.377043 19 C 10.272866 8.921262 8.931304 8.938487 9.293310 20 C 7.328406 5.326547 5.285321 4.945281 5.505571 21 C 8.330123 6.373600 6.535451 6.164650 6.803616 22 C 9.189236 7.446368 7.598887 7.361943 7.917597 23 C 9.163835 7.632430 7.630756 7.559663 7.963289 24 C 8.258244 6.780181 6.590710 6.605544 6.891111 25 C 7.297532 5.586130 5.336372 5.242165 5.580368 26 C 3.242058 2.518870 1.528212 2.548859 3.021498 27 C 3.590306 3.579044 2.542396 3.646649 3.701415 28 C 4.243052 4.713969 3.818045 4.798351 4.712867 29 C 4.587798 5.070913 4.360198 5.150233 5.160899 30 C 4.314685 4.385923 3.855310 4.440158 4.695678 31 C 3.652099 3.108722 2.564235 3.133403 3.654346 32 H 3.135991 4.463326 5.199206 6.620412 7.587959 33 H 1.080764 2.873510 3.531645 4.857395 5.869012 34 H 4.254944 2.625499 1.934771 2.544942 3.140765 35 H 4.940071 2.773601 2.175294 1.092673 2.162289 36 H 8.140200 5.734833 5.889106 4.970003 5.711447 37 H 8.597044 6.534726 6.831309 6.334429 7.086036 38 H 10.034933 8.310076 8.562592 8.295630 8.899386 39 H 8.484773 7.232213 6.927344 7.077775 7.227692 40 H 6.734075 5.096248 4.614651 4.611882 4.801600 41 H 3.852603 3.821149 2.738318 3.894080 3.850523 42 H 5.412537 6.115442 5.443391 6.203286 6.131264 43 H 4.988925 5.062230 4.699905 5.108175 5.407795 44 H 2.768755 1.091132 2.192349 2.839258 4.258429 45 H 3.325754 1.090247 2.185681 2.751892 4.192624 46 H 5.995596 4.216651 2.774640 2.168098 1.091666 47 H 6.827395 4.737610 3.522051 2.180199 1.093278 48 H 5.831724 4.259051 2.827113 2.177558 1.092653 16 17 18 19 20 16 C 0.000000 17 C 2.446494 0.000000 18 C 2.239208 1.373339 0.000000 19 C 7.758246 6.634241 5.716141 0.000000 20 C 3.605321 2.543244 1.472347 4.243910 0.000000 21 C 4.739079 3.042194 2.509548 3.727700 1.405680 22 C 5.995303 4.422705 3.783409 2.459033 2.430245 23 C 6.342806 5.226770 4.283812 1.432349 2.811566 24 C 5.549756 4.956909 3.771713 2.460620 2.429730 25 C 4.163354 3.773287 2.491593 3.730138 1.405296 26 C 3.876420 6.263429 5.776242 10.311727 6.780045 27 C 4.903991 7.279317 6.601108 10.575046 7.416003 28 C 6.161057 8.573069 7.957563 11.920388 8.801819 29 C 6.601876 9.015843 8.588710 12.955292 9.583537 30 C 5.881880 8.223443 7.978520 12.750804 9.107879 31 C 4.530272 6.853272 6.614262 11.495323 7.766231 32 H 6.744802 7.907328 6.989753 8.709275 7.037718 33 H 5.728608 7.641877 7.202186 11.198895 8.034456 34 H 2.514326 4.260729 3.236211 7.105728 3.817986 35 H 2.123266 4.278684 4.344343 9.820730 5.712619 36 H 3.506022 1.079800 2.212296 6.626830 2.942292 37 H 4.849121 2.754765 2.734894 4.592799 2.163993 38 H 6.886018 5.087939 4.658290 2.677158 3.413826 39 H 6.188627 5.895602 4.641076 2.680376 3.412950 40 H 3.777475 4.040156 2.689237 4.604236 2.152904 41 H 4.935925 7.197697 6.343926 9.831080 6.973161 42 H 7.668382 10.084689 9.667778 13.976570 10.656895 43 H 6.515800 8.766764 8.664871 13.630344 9.869148 44 H 3.389229 5.128834 4.986418 9.835144 6.091014 45 H 2.559694 3.909598 3.503799 8.073087 4.430115 46 H 2.772412 4.833019 4.217861 8.601959 5.111186 47 H 2.707267 4.530735 4.432310 9.473390 5.616684 48 H 3.445040 5.740505 5.429964 10.267169 6.549811 21 22 23 24 25 21 C 0.000000 22 C 1.387773 0.000000 23 C 2.418510 1.405639 0.000000 24 C 2.792209 2.428805 1.404591 0.000000 25 C 2.418278 2.793806 2.419432 1.388826 0.000000 26 C 8.053343 9.093381 9.050322 7.937902 6.728393 27 C 8.746604 9.653858 9.412464 8.188670 7.105238 28 C 10.133108 11.042325 10.780767 9.538590 8.478049 29 C 10.876550 11.885682 11.752888 10.567279 9.425301 30 C 10.335635 11.444192 11.473959 10.382466 9.152094 31 C 8.971854 10.103228 10.190630 9.147841 7.886050 32 H 7.819967 8.238274 7.930850 7.148548 6.671360 33 H 9.067270 10.011160 10.040365 9.114507 8.073067 34 H 5.147531 6.026534 5.858935 4.729327 3.551536 35 H 6.821754 8.091086 8.418640 7.551387 6.174676 36 H 2.940497 4.265194 5.291260 5.296943 4.296663 37 H 1.084983 2.135893 3.396196 3.876894 3.406198 38 H 2.150608 1.084546 2.158892 3.410365 3.878311 39 H 3.876756 3.410656 2.158095 1.084560 2.150663 40 H 3.399157 3.877320 3.402204 2.146248 1.083531 41 H 8.321958 9.114270 8.739928 7.463399 6.482090 42 H 11.955552 12.953959 12.793782 11.589116 10.468735 43 H 11.048513 12.209640 12.324751 11.281198 10.018112 44 H 7.057186 8.208383 8.517969 7.735569 6.505097 45 H 5.378161 6.472007 6.764359 6.035324 4.848140 46 H 6.473882 7.459102 7.335103 6.168213 4.937945 47 H 6.824421 7.978854 8.128739 7.150731 5.837475 48 H 7.862580 8.963300 8.959884 7.836785 6.554600 26 27 28 29 30 26 C 0.000000 27 C 1.398011 0.000000 28 C 2.413123 1.389587 0.000000 29 C 2.832459 2.435901 1.389671 0.000000 30 C 2.450535 2.795537 2.389655 1.394598 0.000000 31 C 1.398309 2.385176 2.727752 2.398773 1.387522 32 H 5.619599 5.566502 6.387808 7.178301 7.220539 33 H 3.040997 3.466736 3.848738 3.887143 3.501147 34 H 3.210645 3.628413 5.017592 5.901186 5.656758 35 H 2.761978 4.047062 5.004497 5.057273 4.098492 36 H 7.316528 8.353973 9.642298 10.053762 9.216401 37 H 8.355999 9.188211 10.558500 11.186753 10.522166 38 H 10.071110 10.675886 12.064774 12.877526 12.390239 39 H 8.159506 8.226276 9.525922 10.649110 10.605737 40 H 5.909763 6.172474 7.526108 8.524270 8.342634 41 H 2.150454 1.081447 2.148981 3.409432 3.876819 42 H 3.915779 3.409229 2.147443 1.083647 2.170195 43 H 3.415496 3.878822 3.388990 2.170885 1.083973 44 H 2.732235 3.971423 4.899872 4.951420 4.021910 45 H 3.465816 4.491276 5.710201 6.127651 5.422735 46 H 3.343279 3.696551 4.802418 5.514700 5.284744 47 H 4.029832 4.761615 5.693397 6.024818 5.464387 48 H 2.683908 3.214546 3.977612 4.307121 3.921153 31 32 33 34 35 31 C 0.000000 32 H 6.492010 0.000000 33 H 3.049468 4.167489 0.000000 34 H 4.450516 4.850730 4.837887 0.000000 35 H 2.822857 7.142178 4.808598 3.540161 0.000000 36 H 7.849601 8.710077 8.575149 5.297409 5.225824 37 H 9.138591 8.306945 9.271419 5.685767 6.839313 38 H 11.035538 9.002124 10.862355 7.051480 8.963086 39 H 9.445480 7.170746 9.363537 5.001351 8.085691 40 H 7.132384 6.298923 7.467243 2.758032 5.626854 41 H 3.373422 5.190992 4.010608 3.191326 4.535545 42 H 3.394550 7.951579 4.648866 6.953958 6.066307 43 H 2.135905 8.022109 4.054673 6.574256 4.564386 44 H 2.790457 5.177037 2.743320 3.623581 2.607258 45 H 4.100760 4.598693 3.821946 2.525999 3.060812 46 H 4.282185 7.318325 6.160418 2.701497 3.063291 47 H 4.464956 8.552192 6.812237 3.961607 2.527697 48 H 3.114187 7.835056 5.677988 3.793252 2.481146 36 37 38 39 40 36 H 0.000000 37 H 2.321862 0.000000 38 H 4.728323 2.462216 0.000000 39 H 6.310954 4.961388 4.304729 0.000000 40 H 4.765499 4.301784 4.961833 2.477428 0.000000 41 H 8.273395 8.874780 10.158384 7.397107 5.503559 42 H 11.118603 12.270346 13.950151 11.630956 9.548796 43 H 9.709591 11.150135 13.123181 11.558586 9.252302 44 H 6.020078 7.075683 9.017412 8.246238 6.062434 45 H 4.815443 5.491866 7.295407 6.601865 4.532698 46 H 5.846370 6.913400 8.486676 6.389539 4.052835 47 H 5.426453 7.017071 8.912593 7.562705 5.171093 48 H 6.740873 8.147331 9.955663 8.096678 5.710846 41 42 43 44 45 41 H 0.000000 42 H 4.290677 0.000000 43 H 4.960196 2.535929 0.000000 44 H 4.460662 5.947861 4.496388 0.000000 45 H 4.572974 7.182927 6.065942 1.774844 0.000000 46 H 3.534565 6.478069 6.118776 4.773161 4.395342 47 H 4.928893 6.947594 6.045407 4.953974 4.848521 48 H 3.564784 5.211286 4.623032 4.450535 4.752249 46 47 48 46 H 0.000000 47 H 1.778659 0.000000 48 H 1.773220 1.774350 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320769 0.0727663 0.0651051 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8593142653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8006751541 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000534 0.000228 -0.000344 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120013 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005740 -0.000021814 -0.000031466 2 9 0.000015846 0.000027570 0.000007827 3 9 0.000004550 -0.000002167 -0.000003892 4 8 0.000044032 0.000080356 0.000038953 5 7 -0.000043636 0.000087400 0.000045536 6 7 0.000017298 -0.000026616 -0.000033394 7 7 0.000009468 -0.000002931 -0.000008863 8 7 0.000003569 0.000035671 0.000010562 9 7 0.027138080 -0.015865641 0.024742958 10 6 -0.000004236 0.000000792 0.000002563 11 6 -0.000006083 -0.000011525 0.000003250 12 6 -0.000015552 -0.000037566 0.000002193 13 6 -0.000001338 -0.000054995 -0.000013795 14 6 -0.000028152 -0.000027950 0.000023180 15 6 -0.000015951 0.000007156 0.000008138 16 6 -0.000038574 0.000017283 0.000001647 17 6 0.000019879 -0.000022760 -0.000013756 18 6 -0.000045411 -0.000023452 -0.000013470 19 6 -0.026545141 0.015533866 -0.024203124 20 6 0.000084021 -0.000025983 0.000071432 21 6 -0.000064202 0.000036786 -0.000133045 22 6 0.000403766 -0.000159955 -0.000154644 23 6 -0.000771371 0.000425156 -0.000704662 24 6 -0.000085555 -0.000052689 0.000454399 25 6 -0.000097809 0.000116834 -0.000032713 26 6 0.000006370 0.000009538 0.000003179 27 6 -0.000003280 -0.000001703 0.000003595 28 6 -0.000010776 -0.000012439 -0.000003565 29 6 0.000014102 0.000029810 0.000010940 30 6 -0.000005602 -0.000005017 0.000003307 31 6 -0.000005340 -0.000012756 -0.000005386 32 1 0.000002470 -0.000003221 -0.000004502 33 1 0.000000502 0.000008914 0.000003998 34 1 -0.000047910 -0.000078322 -0.000025306 35 1 0.000031837 0.000030320 -0.000032288 36 1 0.000012776 0.000039713 0.000012439 37 1 -0.000016047 -0.000009948 -0.000009005 38 1 -0.000006639 0.000003517 0.000018220 39 1 0.000017238 -0.000000935 -0.000008839 40 1 -0.000017756 -0.000012913 -0.000007155 41 1 0.000012366 0.000020380 0.000006949 42 1 -0.000010345 -0.000023492 -0.000010057 43 1 0.000002372 0.000000947 -0.000002970 44 1 -0.000005751 -0.000017733 -0.000021728 45 1 0.000041887 0.000009472 0.000007285 46 1 0.000006479 0.000004283 -0.000010497 47 1 0.000008275 -0.000007723 0.000009265 48 1 0.000001013 -0.000003518 -0.000003691 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138080 RMS 0.004665156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040005182 RMS 0.002481874 Search for a local minimum. Step number 112 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311890 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31665 -0.00002 0.00000 -0.00002 -0.00002 3.31663 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58090 -0.00000 0.00000 -0.00000 -0.00000 2.58090 R4 2.54677 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66331 -0.00000 0.00000 -0.00000 -0.00000 2.66331 R6 1.84277 0.00001 0.00000 0.00002 0.00002 1.84279 R7 2.57167 -0.00000 0.00000 -0.00000 -0.00000 2.57167 R8 2.55913 -0.00000 0.00000 -0.00000 -0.00000 2.55913 R9 2.73520 0.00001 0.00000 0.00001 0.00001 2.73521 R10 2.50382 0.00000 0.00000 0.00000 0.00000 2.50382 R11 2.57874 -0.00000 0.00000 -0.00000 -0.00000 2.57874 R12 2.49805 0.00000 0.00000 0.00000 0.00000 2.49805 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46455 R14 2.61736 0.00000 0.00000 0.00001 0.00001 2.61736 R15 2.16802 0.04001 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R19 2.06194 -0.00000 0.00000 -0.00000 -0.00000 2.06194 R20 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R21 2.97277 -0.00000 0.00000 -0.00000 -0.00000 2.97277 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91129 -0.00000 0.00000 -0.00000 -0.00000 2.91129 R24 2.84918 -0.00000 0.00000 -0.00000 -0.00000 2.84918 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R27 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06600 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06482 R29 2.59523 -0.00001 0.00000 -0.00002 -0.00002 2.59522 R30 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78233 0.00005 0.00000 0.00007 0.00007 2.78240 R32 2.70675 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65635 -0.00012 0.00000 -0.00014 -0.00014 2.65620 R34 2.65562 -0.00011 0.00000 -0.00014 -0.00014 2.65548 R35 2.62251 0.00012 0.00000 0.00015 0.00015 2.62266 R36 2.05032 0.00001 0.00000 0.00001 0.00001 2.05033 R37 2.65627 -0.00034 0.00000 -0.00042 -0.00042 2.65585 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65429 -0.00034 0.00000 -0.00043 -0.00043 2.65386 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04955 R42 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R43 2.64186 -0.00000 0.00000 -0.00000 -0.00000 2.64186 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64243 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63541 0.00000 0.00000 0.00000 0.00000 2.63541 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62204 0.00000 0.00000 0.00000 0.00000 2.62204 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55634 -0.00001 0.00000 -0.00001 -0.00001 1.55633 A2 1.86844 -0.00001 0.00000 -0.00001 -0.00001 1.86843 A3 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A4 2.10174 0.00000 0.00000 0.00000 0.00000 2.10174 A5 2.26512 -0.00000 0.00000 -0.00000 -0.00000 2.26512 A6 1.78298 0.00000 0.00000 0.00000 0.00000 1.78298 A7 1.78655 -0.00000 0.00000 -0.00000 -0.00000 1.78655 A8 1.96718 0.00001 0.00000 0.00002 0.00002 1.96720 A9 2.01417 0.00000 0.00000 0.00000 0.00000 2.01418 A10 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A11 2.14794 -0.00000 0.00000 -0.00000 -0.00000 2.14793 A12 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A13 2.14230 0.00000 0.00000 0.00000 0.00000 2.14231 A14 2.21200 -0.00001 0.00000 -0.00001 -0.00001 2.21199 A15 1.95458 -0.00000 0.00000 -0.00000 -0.00000 1.95458 A16 1.90966 -0.00000 0.00000 -0.00001 -0.00001 1.90965 A17 1.85672 -0.00000 0.00000 -0.00000 -0.00000 1.85672 A18 1.92429 -0.00000 0.00000 -0.00000 -0.00000 1.92429 A19 1.91607 0.00000 0.00000 0.00000 0.00000 1.91607 A20 1.90075 0.00001 0.00000 0.00002 0.00002 1.90077 A21 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A22 1.92479 -0.00000 0.00000 -0.00000 -0.00000 1.92479 A23 1.86753 0.00000 0.00000 0.00000 0.00000 1.86754 A24 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A25 1.90672 0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92919 -0.00000 0.00000 -0.00001 -0.00001 1.92918 A27 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A28 1.92610 -0.00001 0.00000 -0.00001 -0.00001 1.92609 A29 1.88523 -0.00001 0.00000 -0.00001 -0.00001 1.88522 A30 1.91514 0.00001 0.00000 0.00001 0.00001 1.91515 A31 1.90620 0.00000 0.00000 0.00000 0.00000 1.90620 A32 1.89228 0.00001 0.00000 0.00001 0.00001 1.89229 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91515 A34 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A35 1.92714 0.00001 0.00000 0.00001 0.00001 1.92715 A36 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A37 1.89444 -0.00001 0.00000 -0.00001 -0.00001 1.89443 A38 1.89416 0.00000 0.00000 0.00000 0.00000 1.89416 A39 1.98099 -0.00000 0.00000 -0.00000 -0.00000 1.98099 A40 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-0.00001 -0.00001 3.13379 D122 0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00178 D123 -0.00779 -0.00001 0.00000 -0.00002 -0.00002 -0.00780 D124 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032639 0.000006 NO RMS Displacement 0.003119 0.000004 NO Predicted change in Energy=-2.402733D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012139 7.924745 6.659578 2 9 0 -2.053038 10.789527 2.832086 3 9 0 2.377665 9.531395 -0.064379 4 8 0 1.079462 8.397334 4.426792 5 7 0 1.116104 11.145879 5.106648 6 7 0 2.107963 10.853016 5.991187 7 7 0 2.786480 12.452748 4.525084 8 7 0 -0.512146 7.354634 6.481159 9 7 0 3.798151 4.317831 12.036575 10 6 0 3.079350 11.664750 5.600001 11 6 0 1.547068 12.092561 4.239464 12 6 0 -0.122295 10.396750 5.119710 13 6 0 -0.071216 9.166326 4.160525 14 6 0 -1.366027 8.292221 4.345249 15 6 0 -1.340917 7.063375 3.416425 16 6 0 -1.496142 7.844031 5.778921 17 6 0 -2.217345 7.249351 8.039786 18 6 0 -0.890882 7.017465 7.770048 19 6 0 3.002113 4.783424 11.310505 20 6 0 0.108158 6.453167 8.692757 21 6 0 -0.127410 6.390965 10.077083 22 6 0 0.814629 5.843398 10.936657 23 6 0 2.027113 5.349221 10.425906 24 6 0 2.277179 5.416666 9.045632 25 6 0 1.326477 5.962709 8.192958 26 6 0 0.043106 9.656766 2.717669 27 6 0 1.171309 9.352349 1.950257 28 6 0 1.279692 9.840053 0.653588 29 6 0 0.299578 10.635217 0.071975 30 6 0 -0.831089 10.946914 0.826522 31 6 0 -0.936330 10.456023 2.120032 32 1 0 4.031232 11.695013 6.111711 33 1 0 0.931312 12.474653 3.437653 34 1 0 0.969468 8.017238 5.318065 35 1 0 -2.230737 8.912615 4.097617 36 1 0 -2.763411 7.041558 8.947859 37 1 0 -1.046668 6.791841 10.491163 38 1 0 0.625462 5.802532 12.003809 39 1 0 3.213925 5.038788 8.650648 40 1 0 1.518009 6.009296 7.127505 41 1 0 1.961204 8.747274 2.373904 42 1 0 0.426558 10.997509 -0.941392 43 1 0 -1.630376 11.562480 0.430016 44 1 0 -0.947645 11.055590 4.845311 45 1 0 -0.266380 10.058713 6.146163 46 1 0 -0.444123 6.472237 3.611492 47 1 0 -2.222211 6.438016 3.582271 48 1 0 -1.329605 7.376848 2.369763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876120 0.000000 3 F 8.766009 5.440913 0.000000 4 O 4.685069 4.251850 4.810618 0.000000 5 N 5.461656 3.917153 5.562160 2.831616 0.000000 6 N 5.936073 5.224738 6.203975 3.087964 1.360868 7 N 7.660474 5.390128 5.455694 4.401131 2.199154 8 N 2.570375 5.242955 7.478861 2.800153 4.349025 9 N 9.396914 12.682346 13.252627 9.052205 10.091556 10 C 7.226104 5.896506 6.093338 4.006492 2.089727 11 C 6.634306 4.079139 5.076665 3.729403 1.354232 12 C 4.102829 3.019150 5.820087 2.433519 1.447411 13 C 4.054112 2.885681 4.896948 1.409363 2.494696 14 C 2.863712 2.999698 5.915708 2.449104 3.857988 15 C 3.748731 3.838330 5.659945 2.942537 5.055754 16 C 1.755084 4.203560 7.210945 2.961103 4.263564 17 C 1.729979 6.299205 9.591629 5.023995 5.907463 18 C 2.560475 6.321592 8.853332 4.118695 5.307117 19 C 8.226193 11.554715 12.341846 8.008898 9.084366 20 C 4.004450 7.604095 9.555815 4.787659 5.991468 21 C 4.727948 8.691685 10.908115 6.116195 6.990047 22 C 6.104881 9.918255 11.707571 6.997933 7.886457 23 C 6.797987 10.193659 11.298653 6.795469 7.919955 24 C 6.321441 9.285827 9.996670 5.626064 7.048941 25 C 5.002443 7.966069 9.056718 4.491372 6.036126 26 C 5.279495 2.385384 3.633962 2.362479 3.012641 27 C 6.458870 3.638615 2.355018 2.655883 3.630786 28 C 7.626279 4.093220 1.347698 4.044577 4.643457 29 C 7.855612 3.629990 2.357003 4.957900 5.125956 30 C 6.922068 2.353767 3.618494 4.807547 4.706446 31 C 5.596770 1.365754 4.075432 3.690902 3.688938 32 H 8.007756 6.970953 6.749786 4.735672 3.132039 33 H 6.828855 3.480331 4.797805 4.198198 2.141339 34 H 4.202548 4.795960 5.765969 0.975161 3.139203 35 H 2.854841 2.270671 6.240390 3.366197 4.148127 36 H 2.465384 7.207953 10.670070 6.086530 6.830153 37 H 4.452819 8.698031 11.430253 6.623793 7.254532 38 H 6.804171 10.777987 12.752091 8.021864 8.738588 39 H 7.145418 9.729726 9.840455 5.803165 7.365959 40 H 4.940662 7.352116 8.054030 3.631653 5.534426 41 H 6.616472 4.527127 2.594902 2.261477 3.733014 42 H 8.890515 4.520043 2.593348 6.000382 6.089029 43 H 7.345055 2.558523 4.520412 5.773698 5.439449 44 H 4.166040 2.312089 6.122574 3.369071 2.082189 45 H 3.515196 3.835276 6.770515 2.743666 2.042985 46 H 4.242089 4.672803 5.552744 2.586895 5.149052 47 H 3.507730 4.418942 6.635202 3.931053 5.969258 48 H 4.640434 3.519016 4.930616 3.328117 5.260953 6 7 8 9 10 6 N 0.000000 7 N 2.273541 0.000000 8 N 4.398149 6.379493 0.000000 9 N 9.061572 11.118581 7.659209 0.000000 10 C 1.324965 1.364610 5.679118 9.794048 0.000000 11 C 2.218020 1.321914 5.631475 11.238716 2.093316 12 C 2.437561 3.611327 3.355592 10.008305 3.476929 13 C 3.308333 4.370343 2.976909 10.025571 4.270864 14 C 4.619025 5.880956 2.484007 10.080724 5.719243 15 C 5.734593 6.878217 3.188148 10.404568 6.743843 16 C 4.699853 6.415078 1.304184 8.923108 5.963643 17 C 5.990947 8.029118 2.312598 7.794507 7.314594 18 C 5.183519 7.320866 1.385048 6.890451 6.486070 19 C 8.120012 10.242410 6.502594 1.173725 8.942509 20 C 5.536820 7.780610 2.467507 5.418194 6.749350 21 C 6.449910 8.721276 3.742640 4.852579 7.624984 22 C 7.157280 9.417005 4.888316 3.526837 8.215656 23 C 7.068594 9.265875 5.102014 2.606644 8.017635 24 C 6.237962 8.378615 4.255888 3.530798 7.180140 25 C 5.419743 7.596414 2.871976 4.856767 6.504557 26 C 4.050997 4.313973 4.446569 11.377461 4.643126 27 C 4.411173 4.341772 5.230101 11.574994 4.723183 28 C 5.495643 4.907654 6.583963 12.899999 5.570933 29 C 6.193123 5.414636 7.245603 13.975015 6.272651 30 C 5.943115 5.388293 6.706797 13.821718 6.212321 31 C 4.940766 4.861121 5.368237 12.586919 5.449486 32 H 2.102961 2.154287 6.294256 9.464732 1.081130 33 H 3.245729 2.150497 6.128710 12.194013 3.153690 34 H 3.129042 4.858405 1.996750 8.174682 4.223202 35 H 5.116159 6.155301 3.325978 10.976638 6.166719 36 H 6.855611 8.924305 3.354225 7.746802 8.168226 37 H 6.833346 9.073753 4.084432 5.655200 8.043179 38 H 7.991046 10.238491 5.848319 3.503051 9.021969 39 H 6.488538 8.495280 4.894225 3.510784 7.295747 40 H 5.010078 7.063971 2.519767 5.670897 6.062608 41 H 4.188129 4.363392 4.992639 10.787101 4.491060 42 H 7.135030 6.129380 8.321415 14.980432 7.090298 43 H 6.738335 6.088578 7.454712 14.719581 6.994336 44 H 3.269681 3.999786 4.069734 10.937745 4.142140 45 H 2.508474 4.204671 2.735811 9.174698 3.751208 46 H 5.600653 6.858422 3.003038 9.675762 6.582646 47 H 6.636679 7.883709 3.488275 10.593168 7.713399 48 H 6.084023 6.881302 4.191934 11.362162 6.946900 11 12 13 14 15 11 C 0.000000 12 C 2.537199 0.000000 13 C 3.344835 1.560957 0.000000 14 C 4.789561 2.564313 1.573124 0.000000 15 C 5.857522 3.936700 2.566755 1.540586 0.000000 16 C 5.448033 2.972943 2.529444 1.507720 2.492971 17 C 7.215950 4.777259 4.830045 3.932165 4.709372 18 C 6.645692 4.362864 4.279967 3.685107 4.377062 19 C 10.273279 8.921732 8.931820 8.939077 9.293901 20 C 7.328373 5.326503 5.285314 4.945318 5.505621 21 C 8.330058 6.373531 6.535400 6.164647 6.803610 22 C 9.189173 7.446323 7.598851 7.361974 7.917614 23 C 9.163795 7.632380 7.630746 7.559698 7.963340 24 C 8.258323 6.780235 6.590841 6.605707 6.891317 25 C 7.297524 5.586100 5.336406 5.242239 5.580478 26 C 3.242045 2.518875 1.528213 2.548854 3.021499 27 C 3.590324 3.579052 2.542392 3.646633 3.701395 28 C 4.243087 4.713992 3.818045 4.798330 4.712833 29 C 4.587815 5.070944 4.360203 5.150218 5.160874 30 C 4.314662 4.385947 3.855318 4.440157 4.695679 31 C 3.652056 3.108735 2.564245 3.133412 3.654365 32 H 3.135988 4.463333 5.199179 6.620407 7.587926 33 H 1.080764 2.873514 3.531661 4.857389 5.869020 34 H 4.255028 2.625523 1.934768 2.544901 3.140696 35 H 4.940039 2.773600 2.175283 1.092673 2.162288 36 H 8.140138 5.734766 5.889069 4.969996 5.711456 37 H 8.597025 6.534703 6.831301 6.334461 7.086060 38 H 10.034883 8.310043 8.562569 8.295669 8.899413 39 H 8.484849 7.232264 6.927476 7.077941 7.227907 40 H 6.734073 5.096233 4.614699 4.611980 4.801735 41 H 3.852631 3.821150 2.738311 3.894065 3.850502 42 H 5.412573 6.115480 5.443396 6.203266 6.131227 43 H 4.988891 5.062259 4.699918 5.108182 5.407806 44 H 2.768746 1.091131 2.192345 2.839245 4.258422 45 H 3.325753 1.090246 2.185681 2.751910 4.192630 46 H 5.995601 4.216645 2.774638 2.168098 1.091667 47 H 6.827389 4.737609 3.522049 2.180197 1.093278 48 H 5.831721 4.259062 2.827119 2.177562 1.092654 16 17 18 19 20 16 C 0.000000 17 C 2.446485 0.000000 18 C 2.239227 1.373329 0.000000 19 C 7.758869 6.634844 5.716747 0.000000 20 C 3.605375 2.543275 1.472382 4.244481 0.000000 21 C 4.739096 3.042242 2.509543 3.728194 1.405603 22 C 5.995368 4.422831 3.783466 2.459348 2.430227 23 C 6.342860 5.226805 4.283844 1.432923 2.811563 24 C 5.549906 4.956936 3.771775 2.460930 2.429713 25 C 4.163427 3.773272 2.491595 3.730626 1.405221 26 C 3.876410 6.263403 5.776225 10.312227 6.780042 27 C 4.903976 7.279282 6.601082 10.575499 7.415987 28 C 6.161038 8.573035 7.957537 11.920827 8.801803 29 C 6.601860 9.015820 8.588693 12.955761 9.583532 30 C 5.881873 8.223433 7.978515 12.751312 9.107888 31 C 4.530272 6.853265 6.614259 11.495848 7.766243 32 H 6.744826 7.907345 6.989760 8.709570 7.037703 33 H 5.728588 7.641822 7.202147 11.199331 8.034426 34 H 2.514283 4.260656 3.236150 7.106232 3.817947 35 H 2.123271 4.278705 4.344369 9.821338 5.712672 36 H 3.506010 1.079798 2.212280 6.627407 2.942310 37 H 4.849161 2.754824 2.734894 4.593221 2.163928 38 H 6.886084 5.088056 4.658336 2.677260 3.413794 39 H 6.188775 5.895629 4.641128 2.680470 3.412921 40 H 3.777570 4.040156 2.689242 4.604652 2.152839 41 H 4.935912 7.197657 6.343895 9.831502 6.973135 42 H 7.668363 10.084665 9.667759 13.977028 10.656887 43 H 6.515801 8.766768 8.664876 13.630870 9.869168 44 H 3.389187 5.128768 4.986357 9.835619 6.090966 45 H 2.559687 3.909550 3.503739 8.073546 4.430055 46 H 2.772420 4.833012 4.217873 8.602525 5.111226 47 H 2.707272 4.530754 4.432344 9.474009 5.616754 48 H 3.445047 5.740514 5.429982 10.267741 6.549856 21 22 23 24 25 21 C 0.000000 22 C 1.387852 0.000000 23 C 2.418446 1.405417 0.000000 24 C 2.791989 2.428400 1.404364 0.000000 25 C 2.418081 2.793583 2.419362 1.388903 0.000000 26 C 8.053292 9.093338 9.050312 7.938051 6.728439 27 C 8.746529 9.653774 9.412442 8.188828 7.105284 28 C 10.133035 11.042239 10.780742 9.538749 8.478095 29 C 10.876497 11.885627 11.752873 10.567436 9.425350 30 C 10.335605 11.444173 11.473956 10.382618 9.152146 31 C 8.971829 10.103220 10.190631 9.147989 7.886102 32 H 7.819936 8.238206 7.930816 7.148583 6.671326 33 H 9.067203 10.011105 10.040330 9.114602 8.073072 34 H 5.147442 6.026453 5.858922 4.729465 3.551556 35 H 6.821782 8.091156 8.418687 7.551544 6.174749 36 H 2.940564 4.265357 5.291289 5.296922 4.296623 37 H 1.084987 2.135985 3.396106 3.876677 3.406027 38 H 2.150661 1.084559 2.158679 3.409967 3.878100 39 H 3.876548 3.410258 2.157877 1.084573 2.150714 40 H 3.398983 3.877100 3.402107 2.146337 1.083534 41 H 8.321867 9.114157 8.739899 7.463561 6.482134 42 H 11.955497 12.953899 12.793763 11.589273 10.468782 43 H 11.048501 12.209646 12.324757 11.281350 10.018168 44 H 7.057121 8.208353 8.517915 7.735610 6.505060 45 H 5.378087 6.471962 6.764290 6.035331 4.848073 46 H 6.473854 7.459084 7.335149 6.168435 4.938063 47 H 6.824441 7.978907 8.128811 7.150943 5.837597 48 H 7.862571 8.963308 8.959926 7.836992 6.554705 26 27 28 29 30 26 C 0.000000 27 C 1.398011 0.000000 28 C 2.413125 1.389587 0.000000 29 C 2.832462 2.435900 1.389671 0.000000 30 C 2.450538 2.795535 2.389654 1.394598 0.000000 31 C 1.398311 2.385175 2.727751 2.398773 1.387522 32 H 5.619530 5.566412 6.387719 7.178219 7.220460 33 H 3.041014 3.466804 3.848831 3.887210 3.501149 34 H 3.210648 3.628415 5.017593 5.901189 5.656763 35 H 2.761952 4.047028 5.004457 5.057237 4.098470 36 H 7.316497 8.353934 9.642261 10.053736 9.216388 37 H 8.355993 9.188183 10.558477 11.186751 10.522186 38 H 10.071081 10.675817 12.064705 12.877489 12.390237 39 H 8.159661 8.226441 9.526089 10.649276 10.605897 40 H 5.909825 6.172528 7.526161 8.524332 8.342705 41 H 2.150454 1.081447 2.148980 3.409430 3.876817 42 H 3.915782 3.409228 2.147441 1.083647 2.170197 43 H 3.415500 3.878821 3.388987 2.170882 1.083973 44 H 2.732243 3.971440 4.899908 4.951466 4.021947 45 H 3.465821 4.491273 5.710213 6.127677 5.422765 46 H 3.343283 3.696535 4.802387 5.514679 5.284746 47 H 4.029832 4.761594 5.693361 6.024789 5.464388 48 H 2.683915 3.214523 3.977570 4.307091 3.921158 31 32 33 34 35 31 C 0.000000 32 H 6.491939 0.000000 33 H 3.049439 4.167485 0.000000 34 H 4.450523 4.850804 4.837970 0.000000 35 H 2.822843 7.142168 4.808556 3.540127 0.000000 36 H 7.849588 8.710083 8.575072 5.297333 5.225844 37 H 9.138613 8.306971 9.271395 5.685714 6.839381 38 H 11.035544 9.002079 10.862310 7.051414 8.963166 39 H 9.445634 7.170741 9.363638 5.001486 8.085850 40 H 7.132457 6.298849 7.467266 2.758043 5.626951 41 H 3.373422 5.190894 4.010685 3.191328 4.535515 42 H 3.394552 7.951505 4.648953 6.953960 6.066268 43 H 2.135908 8.022034 4.054650 6.574265 4.564375 44 H 2.790476 5.177050 2.743304 3.623590 2.607242 45 H 4.100783 4.598710 3.821944 2.526002 3.060845 46 H 4.282205 7.318284 6.160441 2.701418 3.063291 47 H 4.464976 8.552171 6.812238 3.961532 2.527705 48 H 3.114217 7.835004 5.678005 3.793194 2.481148 36 37 38 39 40 36 H 0.000000 37 H 2.321928 0.000000 38 H 4.728474 2.462285 0.000000 39 H 6.310940 4.961184 4.304316 0.000000 40 H 4.765481 4.301643 4.961626 2.477495 0.000000 41 H 8.273351 8.874734 10.158286 7.397276 5.503605 42 H 11.118576 12.270344 13.950110 11.631122 9.548855 43 H 9.709591 11.150175 13.123205 11.558746 9.252380 44 H 6.019997 7.075663 9.017393 8.246282 6.062420 45 H 4.815380 5.491842 7.295374 6.601865 4.532643 46 H 5.846370 6.913398 8.486666 6.389772 4.052977 47 H 5.426481 7.017114 8.912653 7.562927 5.171241 48 H 6.740888 8.147357 9.955682 8.096895 5.710973 41 42 43 44 45 41 H 0.000000 42 H 4.290674 0.000000 43 H 4.960195 2.535928 0.000000 44 H 4.460670 5.947918 4.496431 0.000000 45 H 4.572958 7.182961 6.065982 1.774853 0.000000 46 H 3.534546 6.478034 6.118788 4.773151 4.395334 47 H 4.928872 6.947551 6.045420 4.953965 4.848531 48 H 3.564759 5.211241 4.623050 4.450547 4.752267 46 47 48 46 H 0.000000 47 H 1.778657 0.000000 48 H 1.773215 1.774352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319362 0.0727141 0.0650542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9892194968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9305944562 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000527 -0.000244 0.000374 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157017 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004164 -0.000036335 0.000001448 2 9 0.000012523 0.000024636 0.000012481 3 9 -0.000002899 -0.000000353 0.000001896 4 8 0.000038657 0.000069675 0.000051654 5 7 -0.000050167 0.000083827 0.000044330 6 7 0.000018565 -0.000030868 -0.000028502 7 7 0.000000902 -0.000007020 -0.000008676 8 7 0.000011114 0.000023286 0.000004788 9 7 -0.015865680 0.009278975 -0.014471022 10 6 -0.000001378 -0.000000034 0.000004395 11 6 -0.000001804 -0.000005235 -0.000001830 12 6 -0.000007676 -0.000032615 -0.000001029 13 6 0.000002984 -0.000046576 -0.000015153 14 6 -0.000028504 -0.000021658 0.000019556 15 6 -0.000016915 0.000000505 0.000010038 16 6 -0.000006523 0.000008168 0.000003034 17 6 -0.000018487 -0.000011094 -0.000006102 18 6 0.000013489 -0.000036282 -0.000003405 19 6 0.015523822 -0.009067334 0.014160530 20 6 -0.000036874 0.000038043 -0.000039041 21 6 0.000028597 -0.000037139 0.000068287 22 6 -0.000234094 0.000104717 0.000092733 23 6 0.000439203 -0.000282176 0.000406897 24 6 0.000031375 -0.000008229 -0.000274116 25 6 0.000094846 0.000023535 0.000032265 26 6 0.000004356 0.000009661 0.000000483 27 6 -0.000001890 -0.000004291 0.000004003 28 6 -0.000002632 -0.000014064 -0.000008123 29 6 0.000012595 0.000029593 0.000011468 30 6 -0.000004434 -0.000005638 0.000002060 31 6 -0.000002627 -0.000012050 -0.000006667 32 1 0.000001941 -0.000003143 -0.000004072 33 1 0.000000051 0.000009207 0.000004031 34 1 -0.000038922 -0.000067368 -0.000039768 35 1 0.000030219 0.000030621 -0.000031330 36 1 0.000008102 0.000040022 0.000016056 37 1 -0.000000897 -0.000019638 0.000007353 38 1 0.000005666 0.000002098 -0.000010041 39 1 -0.000006711 0.000006627 0.000008105 40 1 0.000000283 -0.000020526 0.000001590 41 1 0.000012750 0.000020252 0.000005610 42 1 -0.000010397 -0.000022944 -0.000009429 43 1 0.000002322 0.000000877 -0.000002348 44 1 -0.000006794 -0.000017931 -0.000020979 45 1 0.000041705 0.000012009 0.000009366 46 1 0.000006458 0.000004654 -0.000011043 47 1 0.000007684 -0.000008875 0.000007464 48 1 0.000000260 -0.000001568 0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.015865680 RMS 0.002727967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023392855 RMS 0.001451294 Search for a local minimum. Step number 113 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312326 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31663 0.00001 0.00000 0.00001 0.00001 3.31664 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58090 0.00000 0.00000 0.00001 0.00001 2.58091 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54677 R5 2.66331 0.00000 0.00000 0.00000 0.00000 2.66331 R6 1.84279 -0.00001 0.00000 -0.00001 -0.00001 1.84278 R7 2.57167 0.00000 0.00000 0.00000 0.00000 2.57167 R8 2.55913 0.00000 0.00000 0.00000 0.00000 2.55913 R9 2.73521 -0.00000 0.00000 -0.00000 -0.00000 2.73521 R10 2.50382 -0.00000 0.00000 -0.00000 -0.00000 2.50382 R11 2.57874 0.00000 0.00000 0.00000 0.00000 2.57874 R12 2.49805 -0.00000 0.00000 -0.00000 -0.00000 2.49805 R13 2.46455 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94978 0.00000 0.00000 0.00000 0.00000 2.94979 R19 2.06194 -0.00000 0.00000 -0.00000 -0.00000 2.06194 R20 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R21 2.97277 0.00001 0.00000 0.00002 0.00002 2.97279 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91129 -0.00000 0.00000 -0.00000 -0.00000 2.91128 R24 2.84918 -0.00000 0.00000 -0.00000 -0.00000 2.84918 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R27 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R28 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59522 0.00001 0.00000 0.00002 0.00002 2.59523 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04053 R31 2.78240 -0.00003 0.00000 -0.00007 -0.00007 2.78233 R32 2.70783 -0.00051 0.00000 -0.00109 -0.00109 2.70675 R33 2.65620 0.00007 0.00000 0.00014 0.00014 2.65635 R34 2.65548 0.00007 0.00000 0.00014 0.00014 2.65562 R35 2.62266 -0.00007 0.00000 -0.00015 -0.00015 2.62251 R36 2.05033 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R37 2.65585 0.00020 0.00000 0.00042 0.00042 2.65627 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65386 0.00020 0.00000 0.00043 0.00043 2.65429 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04955 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R43 2.64186 0.00000 0.00000 0.00000 0.00000 2.64186 R44 2.64243 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63541 -0.00000 0.00000 -0.00000 -0.00000 2.63541 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62204 -0.00000 0.00000 -0.00000 -0.00000 2.62204 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55633 0.00000 0.00000 0.00001 0.00001 1.55634 A2 1.86843 -0.00000 0.00000 -0.00000 -0.00000 1.86843 A3 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A4 2.10174 -0.00000 0.00000 -0.00001 -0.00001 2.10173 A5 2.26512 0.00000 0.00000 0.00000 0.00000 2.26512 A6 1.78298 -0.00000 0.00000 -0.00000 -0.00000 1.78298 A7 1.78655 0.00000 0.00000 0.00000 0.00000 1.78655 A8 1.96720 -0.00001 0.00000 -0.00001 -0.00001 1.96719 A9 2.01418 -0.00000 0.00000 -0.00000 -0.00000 2.01417 A10 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A11 2.14793 -0.00000 0.00000 -0.00000 -0.00000 2.14793 A12 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A13 2.14231 0.00001 0.00000 0.00001 0.00001 2.14232 A14 2.21199 -0.00000 0.00000 -0.00001 -0.00001 2.21198 A15 1.95458 -0.00000 0.00000 -0.00001 -0.00001 1.95457 A16 1.90965 -0.00000 0.00000 -0.00001 -0.00001 1.90964 A17 1.85672 -0.00001 0.00000 -0.00001 -0.00001 1.85671 A18 1.92429 -0.00000 0.00000 -0.00001 -0.00001 1.92428 A19 1.91607 0.00000 0.00000 0.00001 0.00001 1.91608 A20 1.90077 0.00001 0.00000 0.00003 0.00003 1.90079 A21 1.91848 -0.00000 0.00000 -0.00001 -0.00001 1.91847 A22 1.92479 0.00000 0.00000 0.00001 0.00001 1.92479 A23 1.86754 0.00000 0.00000 0.00001 0.00001 1.86754 A24 1.91654 0.00000 0.00000 0.00000 0.00000 1.91655 A25 1.90672 0.00001 0.00000 0.00001 0.00001 1.90674 A26 1.92918 -0.00001 0.00000 -0.00002 -0.00002 1.92916 A27 1.93799 0.00000 0.00000 0.00000 0.00000 1.93800 A28 1.92609 0.00000 0.00000 0.00001 0.00001 1.92610 A29 1.88522 -0.00001 0.00000 -0.00003 -0.00003 1.88519 A30 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A31 1.90620 0.00001 0.00000 0.00001 0.00001 1.90621 A32 1.89229 0.00001 0.00000 0.00001 0.00001 1.89230 A33 1.91515 0.00000 0.00000 0.00000 0.00000 1.91515 A34 1.93014 0.00000 0.00000 0.00001 0.00001 1.93015 A35 1.92715 0.00000 0.00000 0.00000 0.00000 1.92715 A36 1.90219 -0.00000 0.00000 -0.00001 -0.00001 1.90218 A37 1.89443 -0.00001 0.00000 -0.00001 -0.00001 1.89442 A38 1.89416 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98099 0.00000 0.00000 0.00000 0.00000 1.98099 A40 2.13886 0.00000 0.00000 0.00000 0.00000 2.13886 A41 2.16330 -0.00000 0.00000 -0.00000 -0.00000 2.16330 A42 1.93153 -0.00001 0.00000 -0.00001 -0.00001 1.93152 A43 2.11032 0.00000 0.00000 0.00001 0.00001 2.11033 A44 2.24099 0.00000 0.00000 0.00001 0.00001 2.24100 A45 1.98864 0.00001 0.00000 0.00002 0.00002 1.98865 A46 2.08395 -0.00000 0.00000 -0.00001 -0.00001 2.08394 A47 2.21054 -0.00000 0.00000 -0.00001 -0.00001 2.21053 A48 2.11816 -0.00002 0.00000 -0.00004 -0.00004 2.11812 A49 2.09341 -0.00002 0.00000 -0.00005 -0.00005 2.09336 A50 2.07162 0.00004 0.00000 0.00009 0.00009 2.07171 A51 2.11027 0.00001 0.00000 0.00003 0.00003 2.11030 A52 2.09614 0.00000 0.00000 0.00001 0.00001 2.09615 A53 2.07658 -0.00002 0.00000 -0.00004 -0.00004 2.07654 A54 2.09352 -0.00004 0.00000 -0.00008 -0.00008 2.09343 A55 2.10121 0.00002 0.00000 0.00005 0.00005 2.10126 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09614 -0.00001 0.00000 -0.00001 -0.00001 2.09613 A58 2.09966 -0.00000 0.00000 -0.00001 -0.00001 2.09965 A59 2.08738 0.00001 0.00000 0.00002 0.00002 2.08740 A60 2.09484 -0.00004 0.00000 -0.00009 -0.00009 2.09475 A61 2.08863 0.00002 0.00000 0.00004 0.00004 2.08866 A62 2.09971 0.00002 0.00000 0.00005 0.00005 2.09977 A63 2.10868 0.00001 0.00000 0.00003 0.00003 2.10871 A64 2.08058 0.00000 0.00000 0.00001 0.00001 2.08058 A65 2.09391 -0.00002 0.00000 -0.00004 -0.00004 2.09388 A66 2.10454 0.00000 0.00000 0.00000 0.00000 2.10454 A67 2.13479 -0.00000 0.00000 -0.00000 -0.00000 2.13479 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04330 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A70 2.09005 0.00000 0.00000 0.00001 0.00001 2.09006 A71 2.10012 -0.00000 0.00000 -0.00001 -0.00001 2.10011 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 A76 2.09444 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12497 0.00000 0.00000 0.00000 0.00000 2.12497 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12566 -0.00000 0.00000 -0.00001 -0.00001 2.12566 A80 2.07829 0.00000 0.00000 0.00001 0.00001 2.07830 A81 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A82 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 A83 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A84 3.13961 0.00000 0.00000 0.00000 0.00000 3.13961 A85 3.14461 0.00000 0.00000 0.00000 0.00000 3.14461 D1 -0.00063 0.00001 0.00000 0.00002 0.00002 -0.00062 D2 3.13315 0.00001 0.00000 0.00002 0.00002 3.13317 D3 0.00778 -0.00001 0.00000 -0.00002 -0.00002 0.00776 D4 -3.10804 -0.00003 0.00000 -0.00006 -0.00006 -3.10810 D5 1.16115 0.00005 0.00000 0.00011 0.00011 1.16126 D6 -0.95442 0.00005 0.00000 0.00010 0.00010 -0.95432 D7 -3.05348 0.00006 0.00000 0.00012 0.00012 -3.05336 D8 0.01077 0.00000 0.00000 0.00000 0.00000 0.01077 D9 3.06297 -0.00002 0.00000 -0.00004 -0.00004 3.06292 D10 -0.01315 -0.00000 0.00000 -0.00000 -0.00000 -0.01315 D11 3.12858 -0.00000 0.00000 -0.00001 -0.00001 3.12857 D12 -3.05439 0.00003 0.00000 0.00005 0.00005 -3.05434 D13 0.08733 0.00002 0.00000 0.00005 0.00005 0.08738 D14 -1.59122 0.00003 0.00000 0.00007 0.00007 -1.59115 D15 2.55291 0.00004 0.00000 0.00009 0.00009 2.55300 D16 0.50221 0.00003 0.00000 0.00007 0.00007 0.50227 D17 1.44069 0.00001 0.00000 0.00001 0.00001 1.44070 D18 -0.69837 0.00001 0.00000 0.00003 0.00003 -0.69834 D19 -2.74907 0.00000 0.00000 0.00001 0.00001 -2.74907 D20 -0.00538 -0.00000 0.00000 -0.00000 -0.00000 -0.00539 D21 3.12873 0.00001 0.00000 0.00001 0.00001 3.12874 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13611 -0.00001 0.00000 -0.00001 -0.00001 -3.13612 D24 0.00905 -0.00000 0.00000 -0.00000 -0.00000 0.00905 D25 -3.13268 0.00000 0.00000 0.00001 0.00001 -3.13268 D26 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D27 -3.14039 -0.00000 0.00000 -0.00001 -0.00001 -3.14040 D28 0.01309 -0.00001 0.00000 -0.00001 -0.00001 0.01308 D29 -3.13924 0.00000 0.00000 0.00000 0.00000 -3.13924 D30 0.89983 0.00002 0.00000 0.00005 0.00005 0.89988 D31 3.02033 0.00003 0.00000 0.00006 0.00006 3.02039 D32 -1.14442 0.00002 0.00000 0.00004 0.00004 -1.14439 D33 3.03053 0.00001 0.00000 0.00003 0.00003 3.03056 D34 -1.13215 0.00002 0.00000 0.00004 0.00004 -1.13211 D35 0.98628 0.00001 0.00000 0.00002 0.00002 0.98630 D36 -1.15855 0.00003 0.00000 0.00006 0.00006 -1.15849 D37 0.96196 0.00003 0.00000 0.00007 0.00007 0.96203 D38 3.08039 0.00002 0.00000 0.00005 0.00005 3.08044 D39 -1.01882 0.00001 0.00000 0.00003 0.00003 -1.01879 D40 1.10882 0.00001 0.00000 0.00003 0.00003 1.10885 D41 -3.10852 0.00002 0.00000 0.00003 0.00003 -3.10849 D42 -3.13554 0.00001 0.00000 0.00003 0.00003 -3.13551 D43 -1.00790 0.00002 0.00000 0.00003 0.00003 -1.00787 D44 1.05794 0.00002 0.00000 0.00003 0.00003 1.05798 D45 1.04274 0.00001 0.00000 0.00003 0.00003 1.04277 D46 -3.11280 0.00001 0.00000 0.00003 0.00003 -3.11277 D47 -1.04696 0.00001 0.00000 0.00003 0.00003 -1.04693 D48 -0.03601 0.00001 0.00000 0.00003 0.00003 -0.03598 D49 -3.14050 0.00001 0.00000 0.00001 0.00001 -3.14048 D50 2.04018 0.00001 0.00000 0.00003 0.00003 2.04020 D51 -1.06431 0.00001 0.00000 0.00001 0.00001 -1.06430 D52 -2.13226 0.00001 0.00000 0.00003 0.00003 -2.13223 D53 1.04644 0.00001 0.00000 0.00001 0.00001 1.04645 D54 0.99892 -0.00000 0.00000 -0.00000 -0.00000 0.99891 D55 3.09789 -0.00000 0.00000 -0.00000 -0.00000 3.09789 D56 -1.08856 0.00000 0.00000 0.00001 0.00001 -1.08855 D57 -1.13509 -0.00001 0.00000 -0.00001 -0.00001 -1.13510 D58 0.96388 -0.00001 0.00000 -0.00001 -0.00001 0.96387 D59 3.06062 -0.00000 0.00000 -0.00000 -0.00000 3.06062 D60 3.07606 -0.00002 0.00000 -0.00003 -0.00003 3.07603 D61 -1.10815 -0.00002 0.00000 -0.00003 -0.00003 -1.10819 D62 0.98858 -0.00001 0.00000 -0.00002 -0.00002 0.98856 D63 2.35325 0.00001 0.00000 0.00002 0.00002 2.35327 D64 -0.79698 0.00001 0.00000 0.00003 0.00003 -0.79695 D65 -1.78886 0.00001 0.00000 0.00003 0.00003 -1.78884 D66 1.34410 0.00002 0.00000 0.00003 0.00003 1.34413 D67 0.29174 0.00002 0.00000 0.00005 0.00005 0.29178 D68 -2.85849 0.00002 0.00000 0.00005 0.00005 -2.85844 D69 -0.01328 0.00001 0.00000 0.00003 0.00003 -0.01325 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10010 0.00003 0.00000 0.00006 0.00006 3.10017 D72 -0.02982 0.00002 0.00000 0.00004 0.00004 -0.02978 D73 2.87475 0.00002 0.00000 0.00004 0.00004 2.87480 D74 -0.26712 0.00001 0.00000 0.00003 0.00003 -0.26709 D75 -0.27908 0.00003 0.00000 0.00007 0.00007 -0.27901 D76 2.86223 0.00003 0.00000 0.00005 0.00005 2.86228 D77 3.12886 -0.00000 0.00000 -0.00001 -0.00001 3.12885 D78 -0.03436 0.00000 0.00000 0.00000 0.00000 -0.03435 D79 -0.01245 0.00000 0.00000 0.00001 0.00001 -0.01245 D80 3.10752 0.00001 0.00000 0.00002 0.00002 3.10753 D81 -3.13238 0.00001 0.00000 0.00002 0.00002 -3.13235 D82 0.00348 -0.00000 0.00000 -0.00001 -0.00001 0.00347 D83 0.00894 0.00001 0.00000 0.00001 0.00001 0.00895 D84 -3.13839 -0.00001 0.00000 -0.00002 -0.00002 -3.13841 D85 0.00683 -0.00001 0.00000 -0.00002 -0.00002 0.00682 D86 3.13818 -0.00000 0.00000 -0.00001 -0.00001 3.13818 D87 -3.11338 -0.00001 0.00000 -0.00003 -0.00003 -3.11340 D88 0.01797 -0.00001 0.00000 -0.00002 -0.00002 0.01796 D89 3.14140 -0.00000 0.00000 -0.00001 -0.00001 3.14139 D90 0.00246 0.00000 0.00000 0.00001 0.00001 0.00247 D91 0.00997 -0.00001 0.00000 -0.00001 -0.00001 0.00995 D92 -3.12897 -0.00000 0.00000 -0.00000 -0.00000 -3.12897 D93 3.13833 0.00001 0.00000 0.00002 0.00002 3.13836 D94 -0.00103 0.00000 0.00000 0.00001 0.00001 -0.00102 D95 -0.00592 0.00000 0.00000 0.00001 0.00001 -0.00591 D96 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D97 0.00014 -0.00001 0.00000 -0.00002 -0.00002 0.00012 D98 -3.13567 0.00001 0.00000 0.00001 0.00001 -3.13565 D99 3.13949 -0.00000 0.00000 -0.00001 -0.00001 3.13949 D100 0.00368 0.00001 0.00000 0.00003 0.00003 0.00371 D101 -3.10686 -0.00002 0.00000 -0.00005 -0.00005 -3.10692 D102 0.02229 -0.00002 0.00000 -0.00004 -0.00004 0.02224 D103 -0.00049 -0.00002 0.00000 -0.00004 -0.00004 -0.00052 D104 3.12866 -0.00001 0.00000 -0.00003 -0.00003 3.12864 D105 -0.02757 0.00003 0.00000 0.00006 0.00006 -0.02751 D106 3.10427 0.00002 0.00000 0.00004 0.00004 3.10431 D107 -3.13329 0.00002 0.00000 0.00005 0.00005 -3.13325 D108 -0.00145 0.00001 0.00000 0.00003 0.00003 -0.00142 D109 -3.14146 0.00001 0.00000 0.00002 0.00002 -3.14144 D110 0.00212 0.00001 0.00000 0.00002 0.00002 0.00215 D111 0.01264 0.00001 0.00000 0.00001 0.00001 0.01266 D112 -3.12695 0.00000 0.00000 0.00001 0.00001 -3.12694 D113 -3.14139 0.00000 0.00000 0.00001 0.00001 -3.14138 D114 -0.00222 0.00001 0.00000 0.00002 0.00002 -0.00220 D115 -0.00179 0.00000 0.00000 0.00001 0.00001 -0.00178 D116 3.13738 0.00001 0.00000 0.00002 0.00002 3.13740 D117 -0.00014 -0.00001 0.00000 -0.00002 -0.00002 -0.00016 D118 3.14145 -0.00000 0.00000 -0.00001 -0.00001 3.14144 D119 -3.13926 -0.00002 0.00000 -0.00003 -0.00003 -3.13930 D120 0.00233 -0.00001 0.00000 -0.00003 -0.00003 0.00230 D121 3.13379 -0.00001 0.00000 -0.00002 -0.00002 3.13377 D122 0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00178 D123 -0.00780 -0.00001 0.00000 -0.00002 -0.00002 -0.00783 D124 -3.13981 -0.00000 0.00000 -0.00001 -0.00001 -3.13982 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032673 0.000006 NO RMS Displacement 0.003123 0.000004 NO Predicted change in Energy=-5.654487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.011616 7.924227 6.660138 2 9 0 -2.052900 10.789249 2.832780 3 9 0 2.377483 9.531285 -0.064244 4 8 0 1.079864 8.397145 4.427084 5 7 0 1.116370 11.145695 5.106982 6 7 0 2.108395 10.852827 5.991336 7 7 0 2.786575 12.452686 4.525216 8 7 0 -0.511578 7.354334 6.481581 9 7 0 3.780862 4.328562 12.020017 10 6 0 3.079671 11.664639 5.600037 11 6 0 1.547136 12.092454 4.239782 12 6 0 -0.121960 10.396457 5.120177 13 6 0 -0.070887 9.166070 4.160939 14 6 0 -1.365638 8.291875 4.345733 15 6 0 -1.340512 7.063047 3.416889 16 6 0 -1.495647 7.843653 5.779403 17 6 0 -2.216710 7.248914 8.040303 18 6 0 -0.890237 7.017127 7.770480 19 6 0 3.002695 4.783601 11.310358 20 6 0 0.108872 6.452921 8.693117 21 6 0 -0.126715 6.390661 10.077516 22 6 0 0.815294 5.843211 10.937068 23 6 0 2.027996 5.349094 10.426163 24 6 0 2.278061 5.416618 9.045662 25 6 0 1.327270 5.962599 8.193173 26 6 0 0.043262 9.656553 2.718086 27 6 0 1.171396 9.352203 1.950545 28 6 0 1.279589 9.839896 0.653857 29 6 0 0.299359 10.635003 0.072358 30 6 0 -0.831223 10.946660 0.827047 31 6 0 -0.936279 10.455770 2.120572 32 1 0 4.031642 11.694916 6.111579 33 1 0 0.931234 12.474565 3.438092 34 1 0 0.969923 8.016936 5.318308 35 1 0 -2.230382 8.912244 4.098154 36 1 0 -2.762704 7.041118 8.948421 37 1 0 -1.046014 6.791419 10.491604 38 1 0 0.626145 5.802300 12.004209 39 1 0 3.214812 5.038858 8.650611 40 1 0 1.518715 6.009250 7.127709 41 1 0 1.961384 8.747182 2.374098 42 1 0 0.426186 10.997269 -0.941037 43 1 0 -1.630584 11.562188 0.430633 44 1 0 -0.947397 11.055232 4.845887 45 1 0 -0.265872 10.058374 6.146639 46 1 0 -0.443668 6.471960 3.611885 47 1 0 -2.221752 6.437624 3.582777 48 1 0 -1.329278 7.376536 2.370233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876080 0.000000 3 F 8.765976 5.440911 0.000000 4 O 4.685124 4.251844 4.810626 0.000000 5 N 5.461722 3.917055 5.562222 2.831628 0.000000 6 N 5.936203 5.224643 6.203945 3.087901 1.360871 7 N 7.660539 5.389980 5.455739 4.401126 2.199151 8 N 2.570380 5.242906 7.478877 2.800196 4.349040 9 N 9.369892 12.656168 13.231295 9.027812 10.067913 10 C 7.226221 5.896380 6.093304 4.006440 2.089727 11 C 6.634339 4.079002 5.076781 3.729441 1.354233 12 C 4.102866 3.019105 5.820134 2.433517 1.447409 13 C 4.054141 2.885670 4.896945 1.409364 2.494692 14 C 2.863718 2.999705 5.915656 2.449118 3.857998 15 C 3.748718 3.838393 5.659856 2.942538 5.055759 16 C 1.755092 4.203528 7.210925 2.961144 4.263597 17 C 1.729965 6.299134 9.591637 5.024060 5.907511 18 C 2.560457 6.321517 8.853355 4.118743 5.307143 19 C 8.225571 11.554055 12.341514 8.008398 9.083850 20 C 4.004397 7.603983 9.555852 4.787679 5.991456 21 C 4.727891 8.691603 10.908245 6.116305 6.990122 22 C 6.104753 9.918131 11.707741 6.998033 7.886500 23 C 6.797937 10.193550 11.298739 6.795477 7.919932 24 C 6.321354 9.285596 9.996537 5.625876 7.048762 25 C 5.002411 7.965922 9.056677 4.491285 6.036019 26 C 5.279489 2.385382 3.633956 2.362484 3.012628 27 C 6.458868 3.638616 2.355014 2.655892 3.630804 28 C 7.626247 4.093222 1.347694 4.044585 4.643499 29 C 7.855553 3.629993 2.357001 4.957907 5.125988 30 C 6.922005 2.353771 3.618492 4.807551 4.706440 31 C 5.596731 1.365757 4.075427 3.690903 3.688904 32 H 8.007902 6.970825 6.749692 4.735590 3.132040 33 H 6.828852 3.480194 4.798009 4.198279 2.141347 34 H 4.202590 4.795939 5.765965 0.975155 3.139306 35 H 2.854867 2.270643 6.240288 3.366193 4.148106 36 H 2.465376 7.207869 10.670079 6.086594 6.830184 37 H 4.452749 8.697933 11.430360 6.623904 7.254638 38 H 6.804042 10.777850 12.752258 8.021964 8.738646 39 H 7.145331 9.729489 9.840311 5.802954 7.365747 40 H 4.940614 7.351955 8.053968 3.631530 5.534283 41 H 6.616504 4.527130 2.594892 2.261495 3.733038 42 H 8.890440 4.520048 2.593344 6.000389 6.089082 43 H 7.344981 2.558535 4.520406 5.773704 5.439437 44 H 4.166017 2.312030 6.122632 3.369066 2.082183 45 H 3.515306 3.835272 6.770540 2.743639 2.042974 46 H 4.242086 4.672860 5.552682 2.586897 5.149061 47 H 3.507709 4.419010 6.635093 3.931062 5.969270 48 H 4.640422 3.519118 4.930486 3.328099 5.260945 6 7 8 9 10 6 N 0.000000 7 N 2.273541 0.000000 8 N 4.398187 6.379528 0.000000 9 N 9.039257 11.097840 7.632471 0.000000 10 C 1.324964 1.364612 5.679165 9.773732 0.000000 11 C 2.218024 1.321911 5.631495 11.216042 2.093318 12 C 2.437556 3.611321 3.355552 9.982944 3.476923 13 C 3.308289 4.370313 2.976907 10.000128 4.270815 14 C 4.619025 5.880938 2.483998 10.054300 5.719229 15 C 5.734559 6.878186 3.188152 10.378810 6.743797 16 C 4.699911 6.415107 1.304178 8.896217 5.963694 17 C 5.991076 8.029193 2.312618 7.767719 7.314723 18 C 5.183603 7.320929 1.385046 6.863389 6.486167 19 C 8.119560 10.242057 6.501990 1.147266 8.942168 20 C 5.536866 7.780661 2.467468 5.391166 6.749429 21 C 6.450078 8.721436 3.742664 4.826460 7.625193 22 C 7.157418 9.417164 4.888298 3.501647 8.215859 23 C 7.068608 9.265940 5.101975 2.579611 8.017706 24 C 6.237793 8.378501 4.255742 3.505576 7.180019 25 C 5.419646 7.596362 2.871905 4.830624 6.504500 26 C 4.050928 4.313913 4.446567 11.352668 4.643041 27 C 4.411103 4.341742 5.230121 11.551647 4.723099 28 C 5.495602 4.907657 6.583970 12.877142 5.570878 29 C 6.193090 5.414625 7.245588 13.951295 6.272601 30 C 5.943067 5.388231 6.706767 13.796852 6.212247 31 C 4.940700 4.861032 5.368209 12.561573 5.449394 32 H 2.102962 2.154288 6.294315 9.446465 1.081130 33 H 3.245735 2.150490 6.128727 12.170751 3.153691 34 H 3.129116 4.858509 1.996770 8.149747 4.223286 35 H 5.116150 6.155240 3.325972 10.949936 6.166684 36 H 6.855734 8.924367 3.354247 7.720810 8.168351 37 H 6.833575 9.073945 4.084456 5.630315 8.043443 38 H 7.991216 10.238674 5.848303 3.482010 9.022208 39 H 6.488307 8.495124 4.894089 3.489675 7.295563 40 H 5.009920 7.063874 2.519687 5.645945 6.062490 41 H 4.188050 4.363371 4.992693 10.764686 4.490969 42 H 7.135019 6.129404 8.321396 14.957086 7.090276 43 H 6.738293 6.088505 7.454675 14.694316 6.994265 44 H 3.269692 3.999782 4.069653 10.912042 4.142148 45 H 2.508469 4.204661 2.735761 9.148955 3.751202 46 H 5.600608 6.858406 3.003057 9.650777 6.582597 47 H 6.636667 7.883686 3.488282 10.567239 7.713372 48 H 6.083961 6.881242 4.191934 11.336755 6.946819 11 12 13 14 15 11 C 0.000000 12 C 2.537200 0.000000 13 C 3.344837 1.560960 0.000000 14 C 4.789559 2.564324 1.573132 0.000000 15 C 5.857525 3.936709 2.566761 1.540585 0.000000 16 C 5.448052 2.972945 2.529457 1.507719 2.492967 17 C 7.215980 4.777252 4.830063 3.932167 4.709376 18 C 6.645717 4.362823 4.279963 3.685090 4.377055 19 C 10.272829 8.921096 8.931245 8.938475 9.293340 20 C 7.328378 5.326412 5.285275 4.945269 5.505593 21 C 8.330147 6.373510 6.535434 6.164648 6.803628 22 C 9.189248 7.446256 7.598858 7.361938 7.917613 23 C 9.163811 7.632278 7.630704 7.559652 7.963316 24 C 8.258179 6.779995 6.590635 6.605527 6.891145 25 C 7.297448 5.585935 5.336289 5.242144 5.580406 26 C 3.242038 2.518888 1.528211 2.548839 3.021495 27 C 3.590370 3.579078 2.542391 3.646609 3.701362 28 C 4.243166 4.714034 3.818043 4.798286 4.712767 29 C 4.587868 5.070985 4.360200 5.150165 5.160808 30 C 4.314649 4.385970 3.855314 4.440116 4.695647 31 C 3.652004 3.108740 2.564240 3.133389 3.654369 32 H 3.135989 4.463327 5.199116 6.620387 7.587859 33 H 1.080764 2.873527 3.531698 4.857399 5.869055 34 H 4.255143 2.625564 1.934761 2.544866 3.140607 35 H 4.939984 2.773601 2.175268 1.092674 2.162295 36 H 8.140147 5.734743 5.889082 4.970003 5.711476 37 H 8.597131 6.534707 6.831337 6.334450 7.086050 38 H 10.034968 8.309985 8.562575 8.295628 8.899399 39 H 8.484678 7.232004 6.927255 7.077756 7.227736 40 H 6.733966 5.096036 4.614550 4.611861 4.801651 41 H 3.852690 3.821175 2.738319 3.894062 3.850486 42 H 5.412656 6.115533 5.443393 6.203202 6.131137 43 H 4.988858 5.062282 4.699917 5.108146 5.407785 44 H 2.768733 1.091131 2.192340 2.839229 4.258417 45 H 3.325745 1.090246 2.185688 2.751957 4.192657 46 H 5.995624 4.216647 2.774645 2.168099 1.091667 47 H 6.827391 4.737624 3.522061 2.180202 1.093278 48 H 5.831711 4.259076 2.827120 2.177560 1.092653 16 17 18 19 20 16 C 0.000000 17 C 2.446490 0.000000 18 C 2.239209 1.373339 0.000000 19 C 7.758252 6.634246 5.716143 0.000000 20 C 3.605323 2.543247 1.472347 4.243912 0.000000 21 C 4.739086 3.042189 2.509549 3.727700 1.405680 22 C 5.995309 4.422703 3.783411 2.459033 2.430246 23 C 6.342812 5.226775 4.283815 1.432348 2.811569 24 C 5.549759 4.956917 3.771714 2.460620 2.429731 25 C 4.163354 3.773298 2.491593 3.730138 1.405295 26 C 3.876404 6.263401 5.776217 10.311695 6.780012 27 C 4.903977 7.279302 6.601103 10.575059 7.416001 28 C 6.161019 8.573032 7.957544 11.920413 8.801812 29 C 6.601821 9.015783 8.588670 12.955292 9.583506 30 C 5.881831 8.223378 7.978469 12.750766 9.107828 31 C 4.530242 6.853221 6.614216 11.495268 7.766176 32 H 6.744887 7.907516 6.989890 8.709323 7.037825 33 H 5.728598 7.641814 7.202150 11.198859 8.034411 34 H 2.514294 4.260721 3.236195 7.105721 3.817969 35 H 2.123280 4.278713 4.344357 9.820727 5.712623 36 H 3.506019 1.079800 2.212296 6.626836 2.942295 37 H 4.849145 2.754761 2.734909 4.592792 2.164000 38 H 6.886025 5.087934 4.658292 2.677157 3.413826 39 H 6.188630 5.895614 4.641078 2.680374 3.412953 40 H 3.777479 4.040173 2.689242 4.604233 2.152906 41 H 4.935943 7.197719 6.343956 9.831127 6.973195 42 H 7.668314 10.084618 9.667731 13.976578 10.656862 43 H 6.515754 8.766696 8.664817 13.630295 9.869092 44 H 3.389140 5.128694 4.986262 9.834936 6.090826 45 H 2.559727 3.909578 3.503695 8.072841 4.429930 46 H 2.772425 4.833035 4.217884 8.602003 5.111222 47 H 2.707270 4.530756 4.432337 9.473444 5.616727 48 H 3.445042 5.740515 5.429973 10.267188 6.549825 21 22 23 24 25 21 C 0.000000 22 C 1.387773 0.000000 23 C 2.418511 1.405640 0.000000 24 C 2.792209 2.428804 1.404591 0.000000 25 C 2.418276 2.793803 2.419432 1.388826 0.000000 26 C 8.053332 9.093365 9.050294 7.937859 6.728340 27 C 8.746626 9.653882 9.412478 8.188664 7.105217 28 C 10.133127 11.042351 10.780788 9.538592 8.478030 29 C 10.876542 11.885681 11.752885 10.567261 9.425264 30 C 10.335600 11.444157 11.473923 10.382420 9.152036 31 C 8.971814 10.103184 10.190579 9.147781 7.885982 32 H 7.820211 8.238489 7.930932 7.148491 6.671290 33 H 9.067253 10.011141 10.040336 9.114461 8.073000 34 H 5.147566 6.026562 5.858931 4.729275 3.551456 35 H 6.821771 8.091097 8.418641 7.551377 6.174664 36 H 2.940474 4.265180 5.291264 5.296958 4.296684 37 H 1.084983 2.135885 3.396193 3.876893 3.406202 38 H 2.150608 1.084546 2.158892 3.410364 3.878308 39 H 3.876755 3.410654 2.158092 1.084560 2.150666 40 H 3.399157 3.877317 3.402201 2.146244 1.083531 41 H 8.322018 9.114331 8.739977 7.463425 6.482101 42 H 11.955544 12.953961 12.793784 11.589101 10.468698 43 H 11.048469 12.209595 12.324706 11.281147 10.018050 44 H 7.057031 8.208212 8.517773 7.735351 6.504871 45 H 5.378036 6.471842 6.764131 6.035050 4.847863 46 H 6.473905 7.459130 7.335144 6.168265 4.938003 47 H 6.824442 7.978883 8.128787 7.150796 5.837547 48 H 7.862589 8.963311 8.959901 7.836806 6.554624 26 27 28 29 30 26 C 0.000000 27 C 1.398011 0.000000 28 C 2.413123 1.389587 0.000000 29 C 2.832459 2.435901 1.389671 0.000000 30 C 2.450536 2.795537 2.389655 1.394598 0.000000 31 C 1.398309 2.385175 2.727751 2.398772 1.387521 32 H 5.619421 5.566284 6.387615 7.178130 7.220362 33 H 3.041068 3.466932 3.848999 3.887341 3.501186 34 H 3.210640 3.628410 5.017588 5.901181 5.656752 35 H 2.761891 4.046960 5.004361 5.057127 4.098370 36 H 7.316490 8.353953 9.642256 10.053693 9.216322 37 H 8.356022 9.188265 10.558547 11.186772 10.522158 38 H 10.071103 10.675920 12.064812 12.877534 12.390210 39 H 8.159455 8.226262 9.525920 10.649091 10.605691 40 H 5.909701 6.172438 7.526075 8.524225 8.342576 41 H 2.150459 1.081447 2.148976 3.409428 3.876819 42 H 3.915779 3.409227 2.147439 1.083647 2.170199 43 H 3.415501 3.878822 3.388986 2.170879 1.083973 44 H 2.732260 3.971473 4.899962 4.951522 4.021984 45 H 3.465834 4.491283 5.710240 6.127714 5.422797 46 H 3.343294 3.696523 4.802347 5.514641 5.284738 47 H 4.029825 4.761555 5.693279 6.024702 5.464341 48 H 2.683905 3.214462 3.977471 4.307005 3.921130 31 32 33 34 35 31 C 0.000000 32 H 6.491830 0.000000 33 H 3.049426 4.167483 0.000000 34 H 4.450510 4.850870 4.838096 0.000000 35 H 2.822766 7.142135 4.808496 3.540100 0.000000 36 H 7.849535 8.710261 8.575036 5.297400 5.225856 37 H 9.138582 8.307316 9.271444 5.685849 6.839358 38 H 11.035499 9.002412 10.862346 7.051529 8.963102 39 H 9.445417 7.170565 9.363483 5.001271 8.085674 40 H 7.132318 6.298740 7.467175 2.757880 5.626838 41 H 3.373425 5.190748 4.010819 3.191337 4.535474 42 H 3.394552 7.951441 4.649113 6.953952 6.066147 43 H 2.135911 8.021943 4.054646 6.574255 4.564283 44 H 2.790488 5.177065 2.743291 3.623610 2.607212 45 H 4.100803 4.598709 3.821945 2.526023 3.060916 46 H 4.282222 7.318206 6.160505 2.701309 3.063298 47 H 4.464973 8.552128 6.812262 3.961450 2.527733 48 H 3.114235 7.834892 5.678039 3.793097 2.481149 36 37 38 39 40 36 H 0.000000 37 H 2.321806 0.000000 38 H 4.728298 2.462204 0.000000 39 H 6.310977 4.961388 4.304726 0.000000 40 H 4.765531 4.301792 4.961831 2.477426 0.000000 41 H 8.273414 8.874872 10.158457 7.397119 5.503549 42 H 11.118522 12.270364 13.950164 11.630942 9.548749 43 H 9.709505 11.150117 13.123141 11.558536 9.252245 44 H 6.019904 7.075588 9.017256 8.246009 6.062207 45 H 4.815391 5.491843 7.295272 6.601559 4.532401 46 H 5.846408 6.913423 8.486699 6.389603 4.052909 47 H 5.426506 7.017080 8.912613 7.562785 5.171184 48 H 6.740903 8.147347 9.955672 8.096706 5.710877 41 42 43 44 45 41 H 0.000000 42 H 4.290669 0.000000 43 H 4.960197 2.535925 0.000000 44 H 4.460700 5.947989 4.496468 0.000000 45 H 4.572960 7.183009 6.066022 1.774868 0.000000 46 H 3.534547 6.477975 6.118787 4.773143 4.395334 47 H 4.928853 6.947434 6.045383 4.953962 4.848576 48 H 3.564708 5.211129 4.623042 4.450562 4.752298 46 47 48 46 H 0.000000 47 H 1.778654 0.000000 48 H 1.773207 1.774354 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320785 0.0727668 0.0651052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8638667439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8052273149 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000539 0.000228 -0.000343 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120025 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005791 -0.000019202 -0.000030336 2 9 0.000014424 0.000024947 0.000006631 3 9 0.000004747 -0.000001827 -0.000003788 4 8 0.000042076 0.000077073 0.000037893 5 7 -0.000043292 0.000085215 0.000044137 6 7 0.000017074 -0.000025872 -0.000032720 7 7 0.000008714 -0.000002674 -0.000007504 8 7 0.000002374 0.000032081 0.000009559 9 7 0.027138257 -0.015864223 0.024743642 10 6 -0.000003522 0.000000397 0.000001165 11 6 -0.000003862 -0.000010602 0.000001429 12 6 -0.000011355 -0.000035750 -0.000001180 13 6 -0.000002182 -0.000056453 -0.000011459 14 6 -0.000026513 -0.000021916 0.000021378 15 6 -0.000014120 0.000004761 0.000006100 16 6 -0.000037031 0.000016996 0.000001232 17 6 0.000020341 -0.000023443 -0.000013434 18 6 -0.000044067 -0.000019186 -0.000012617 19 6 -0.026545227 0.015531555 -0.024204403 20 6 0.000082917 -0.000026804 0.000071337 21 6 -0.000063635 0.000036315 -0.000131579 22 6 0.000403908 -0.000160789 -0.000154952 23 6 -0.000771459 0.000427280 -0.000704081 24 6 -0.000084314 -0.000050876 0.000455605 25 6 -0.000098900 0.000112911 -0.000033517 26 6 0.000009222 0.000011183 0.000004221 27 6 -0.000003480 -0.000003358 0.000001204 28 6 -0.000010935 -0.000011466 -0.000002753 29 6 0.000014449 0.000027757 0.000010553 30 6 -0.000005064 -0.000005635 0.000001156 31 6 -0.000004751 -0.000010262 -0.000003968 32 1 0.000001932 -0.000002822 -0.000003523 33 1 -0.000000957 0.000008109 0.000004714 34 1 -0.000045940 -0.000074921 -0.000023698 35 1 0.000029228 0.000027261 -0.000030441 36 1 0.000011867 0.000037483 0.000011388 37 1 -0.000016010 -0.000008909 -0.000009925 38 1 -0.000006891 0.000003396 0.000018160 39 1 0.000016924 -0.000001106 -0.000009400 40 1 -0.000017441 -0.000011447 -0.000007037 41 1 0.000011097 0.000019068 0.000007429 42 1 -0.000010321 -0.000021846 -0.000009443 43 1 0.000001778 0.000000954 -0.000001850 44 1 -0.000006595 -0.000017268 -0.000018534 45 1 0.000038531 0.000009058 0.000006809 46 1 0.000006295 0.000004559 -0.000009367 47 1 0.000007722 -0.000006871 0.000009190 48 1 -0.000000222 -0.000002829 -0.000003425 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138257 RMS 0.004665147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040005162 RMS 0.002481870 Search for a local minimum. Step number 114 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311899 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31664 -0.00002 0.00000 -0.00002 -0.00002 3.31662 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58091 -0.00000 0.00000 -0.00000 -0.00000 2.58090 R4 2.54677 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66331 -0.00000 0.00000 -0.00000 -0.00000 2.66331 R6 1.84278 0.00001 0.00000 0.00002 0.00002 1.84279 R7 2.57167 -0.00000 0.00000 -0.00000 -0.00000 2.57167 R8 2.55913 -0.00000 0.00000 -0.00000 -0.00000 2.55913 R9 2.73521 0.00001 0.00000 0.00001 0.00001 2.73522 R10 2.50382 0.00000 0.00000 0.00000 0.00000 2.50382 R11 2.57874 -0.00000 0.00000 -0.00000 -0.00000 2.57874 R12 2.49805 0.00000 0.00000 0.00000 0.00000 2.49805 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46455 R14 2.61736 0.00000 0.00000 0.00001 0.00001 2.61736 R15 2.16802 0.04001 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94979 0.00000 0.00000 0.00000 0.00000 2.94979 R19 2.06194 -0.00000 0.00000 -0.00000 -0.00000 2.06194 R20 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06026 R21 2.97279 -0.00000 0.00000 -0.00000 -0.00000 2.97279 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91128 -0.00000 0.00000 -0.00000 -0.00000 2.91128 R24 2.84918 -0.00000 0.00000 -0.00000 -0.00000 2.84917 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R27 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06600 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06482 R29 2.59523 -0.00001 0.00000 -0.00002 -0.00002 2.59522 R30 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78233 0.00005 0.00000 0.00007 0.00007 2.78240 R32 2.70675 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65635 -0.00012 0.00000 -0.00014 -0.00014 2.65620 R34 2.65562 -0.00011 0.00000 -0.00014 -0.00014 2.65548 R35 2.62251 0.00012 0.00000 0.00015 0.00015 2.62266 R36 2.05032 0.00001 0.00000 0.00001 0.00001 2.05033 R37 2.65627 -0.00034 0.00000 -0.00042 -0.00042 2.65585 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65429 -0.00034 0.00000 -0.00043 -0.00043 2.65386 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R43 2.64186 -0.00000 0.00000 -0.00000 -0.00000 2.64186 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64243 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63541 0.00000 0.00000 0.00000 0.00000 2.63541 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62204 0.00000 0.00000 0.00000 0.00000 2.62204 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55634 -0.00001 0.00000 -0.00001 -0.00001 1.55633 A2 1.86843 -0.00001 0.00000 -0.00001 -0.00001 1.86841 A3 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91209 A4 2.10173 0.00000 0.00000 0.00001 0.00001 2.10174 A5 2.26512 -0.00000 0.00000 -0.00000 -0.00000 2.26512 A6 1.78298 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78655 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.96719 0.00001 0.00000 0.00002 0.00002 1.96720 A9 2.01417 0.00000 0.00000 0.00000 0.00000 2.01418 A10 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A11 2.14793 -0.00000 0.00000 -0.00000 -0.00000 2.14793 A12 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A13 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A14 2.21198 -0.00000 0.00000 -0.00001 -0.00001 2.21197 A15 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A16 1.90964 -0.00001 0.00000 -0.00001 -0.00001 1.90964 A17 1.85671 -0.00000 0.00000 -0.00000 -0.00000 1.85671 A18 1.92428 -0.00000 0.00000 -0.00000 -0.00000 1.92428 A19 1.91608 -0.00000 0.00000 -0.00000 -0.00000 1.91607 A20 1.90079 0.00001 0.00000 0.00001 0.00001 1.90081 A21 1.91847 -0.00000 0.00000 -0.00000 -0.00000 1.91847 A22 1.92479 -0.00000 0.00000 -0.00000 -0.00000 1.92479 A23 1.86754 0.00000 0.00000 0.00000 0.00000 1.86755 A24 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A25 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A26 1.92916 -0.00000 0.00000 -0.00001 -0.00001 1.92915 A27 1.93800 0.00000 0.00000 0.00000 0.00000 1.93800 A28 1.92610 -0.00001 0.00000 -0.00001 -0.00001 1.92609 A29 1.88519 -0.00001 0.00000 -0.00001 -0.00001 1.88518 A30 1.91515 0.00001 0.00000 0.00001 0.00001 1.91515 A31 1.90621 0.00000 0.00000 0.00000 0.00000 1.90621 A32 1.89230 0.00001 0.00000 0.00001 0.00001 1.89231 A33 1.91515 0.00000 0.00000 0.00000 0.00000 1.91515 A34 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A35 1.92715 0.00001 0.00000 0.00001 0.00001 1.92715 A36 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A37 1.89442 -0.00001 0.00000 -0.00001 -0.00001 1.89441 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98099 -0.00000 0.00000 -0.00000 -0.00000 1.98099 A40 2.13886 0.00001 0.00000 0.00002 0.00002 2.13888 A41 2.16330 -0.00001 0.00000 -0.00001 -0.00001 2.16328 A42 1.93152 0.00001 0.00000 0.00002 0.00002 1.93154 A43 2.11033 -0.00001 0.00000 -0.00001 -0.00001 2.11032 A44 2.24100 -0.00001 0.00000 -0.00001 -0.00001 2.24099 A45 1.98865 -0.00002 0.00000 -0.00002 -0.00002 1.98863 A46 2.08394 0.00001 0.00000 0.00001 0.00001 2.08395 A47 2.21053 0.00001 0.00000 0.00001 0.00001 2.21054 A48 2.11812 0.00004 0.00000 0.00004 0.00004 2.11816 A49 2.09336 0.00004 0.00000 0.00005 0.00005 2.09341 A50 2.07171 -0.00007 0.00000 -0.00009 -0.00009 2.07161 A51 2.11030 -0.00002 0.00000 -0.00003 -0.00003 2.11027 A52 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A53 2.07654 0.00002 0.00000 0.00003 0.00003 2.07657 A54 2.09343 0.00007 0.00000 0.00009 0.00009 2.09352 A55 2.10126 -0.00004 0.00000 -0.00005 -0.00005 2.10121 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09613 0.00001 0.00000 0.00001 0.00001 2.09614 A58 2.09965 0.00001 0.00000 0.00001 0.00001 2.09966 A59 2.08740 -0.00002 0.00000 -0.00002 -0.00002 2.08738 A60 2.09475 0.00007 0.00000 0.00009 0.00009 2.09484 A61 2.08866 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09977 -0.00004 0.00000 -0.00005 -0.00005 2.09972 A63 2.10871 -0.00002 0.00000 -0.00003 -0.00003 2.10868 A64 2.08058 -0.00000 0.00000 -0.00000 -0.00000 2.08058 A65 2.09388 0.00002 0.00000 0.00003 0.00003 2.09391 A66 2.10454 -0.00001 0.00000 -0.00001 -0.00001 2.10453 A67 2.13479 0.00001 0.00000 0.00001 0.00001 2.13480 A68 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09294 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12497 0.00000 0.00000 0.00000 0.00000 2.12497 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12566 A80 2.07830 0.00000 0.00000 0.00000 0.00000 2.07830 A81 2.08226 0.00000 0.00000 0.00000 0.00000 2.08227 A82 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05066 A83 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A84 3.13961 0.00001 0.00000 0.00001 0.00001 3.13962 A85 3.14461 -0.00001 0.00000 -0.00001 -0.00001 3.14460 D1 -0.00062 0.00000 0.00000 0.00001 0.00001 -0.00061 D2 3.13317 0.00001 0.00000 0.00001 0.00001 3.13318 D3 0.00776 -0.00001 0.00000 -0.00001 -0.00001 0.00775 D4 -3.10810 -0.00002 0.00000 -0.00003 -0.00003 -3.10813 D5 1.16126 0.00005 0.00000 0.00006 0.00006 1.16132 D6 -0.95432 0.00005 0.00000 0.00006 0.00006 -0.95425 D7 -3.05336 0.00006 0.00000 0.00007 0.00007 -3.05329 D8 0.01077 0.00000 0.00000 0.00000 0.00000 0.01078 D9 3.06292 -0.00002 0.00000 -0.00003 -0.00003 3.06290 D10 -0.01315 -0.00000 0.00000 -0.00000 -0.00000 -0.01315 D11 3.12857 -0.00000 0.00000 -0.00000 -0.00000 3.12857 D12 -3.05434 0.00002 0.00000 0.00003 0.00003 -3.05431 D13 0.08738 0.00002 0.00000 0.00003 0.00003 0.08741 D14 -1.59115 0.00003 0.00000 0.00004 0.00004 -1.59111 D15 2.55300 0.00004 0.00000 0.00005 0.00005 2.55305 D16 0.50227 0.00003 0.00000 0.00004 0.00004 0.50231 D17 1.44070 0.00001 0.00000 0.00001 0.00001 1.44070 D18 -0.69834 0.00001 0.00000 0.00002 0.00002 -0.69832 D19 -2.74907 0.00000 0.00000 0.00000 0.00000 -2.74906 D20 -0.00539 -0.00000 0.00000 -0.00000 -0.00000 -0.00539 D21 3.12874 0.00000 0.00000 0.00001 0.00001 3.12874 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13612 -0.00001 0.00000 -0.00001 -0.00001 -3.13613 D24 0.00905 -0.00000 0.00000 -0.00000 -0.00000 0.00905 D25 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13267 D26 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D27 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D28 0.01308 -0.00001 0.00000 -0.00001 -0.00001 0.01307 D29 -3.13924 0.00000 0.00000 0.00000 0.00000 -3.13923 D30 0.89988 0.00003 0.00000 0.00003 0.00003 0.89991 D31 3.02039 0.00003 0.00000 0.00003 0.00003 3.02042 D32 -1.14439 0.00002 0.00000 0.00003 0.00003 -1.14436 D33 3.03056 0.00002 0.00000 0.00002 0.00002 3.03058 D34 -1.13211 0.00002 0.00000 0.00002 0.00002 -1.13209 D35 0.98630 0.00001 0.00000 0.00002 0.00002 0.98632 D36 -1.15849 0.00003 0.00000 0.00004 0.00004 -1.15845 D37 0.96203 0.00003 0.00000 0.00003 0.00003 0.96206 D38 3.08044 0.00002 0.00000 0.00003 0.00003 3.08047 D39 -1.01879 0.00001 0.00000 0.00001 0.00001 -1.01878 D40 1.10885 0.00001 0.00000 0.00002 0.00002 1.10887 D41 -3.10849 0.00001 0.00000 0.00002 0.00002 -3.10847 D42 -3.13551 0.00001 0.00000 0.00001 0.00001 -3.13550 D43 -1.00787 0.00001 0.00000 0.00002 0.00002 -1.00785 D44 1.05798 0.00001 0.00000 0.00002 0.00002 1.05800 D45 1.04277 0.00001 0.00000 0.00001 0.00001 1.04278 D46 -3.11277 0.00001 0.00000 0.00002 0.00002 -3.11275 D47 -1.04693 0.00001 0.00000 0.00002 0.00002 -1.04691 D48 -0.03598 0.00001 0.00000 0.00001 0.00001 -0.03597 D49 -3.14048 0.00000 0.00000 0.00001 0.00001 -3.14048 D50 2.04020 0.00001 0.00000 0.00002 0.00002 2.04022 D51 -1.06430 0.00001 0.00000 0.00001 0.00001 -1.06429 D52 -2.13223 0.00001 0.00000 0.00002 0.00002 -2.13221 D53 1.04645 0.00001 0.00000 0.00001 0.00001 1.04646 D54 0.99891 -0.00000 0.00000 -0.00001 -0.00001 0.99891 D55 3.09789 -0.00001 0.00000 -0.00001 -0.00001 3.09788 D56 -1.08855 -0.00000 0.00000 -0.00000 -0.00000 -1.08855 D57 -1.13510 -0.00000 0.00000 -0.00000 -0.00000 -1.13511 D58 0.96387 -0.00000 0.00000 -0.00000 -0.00000 0.96387 D59 3.06062 0.00000 0.00000 0.00000 0.00000 3.06062 D60 3.07603 -0.00001 0.00000 -0.00002 -0.00002 3.07601 D61 -1.10819 -0.00002 0.00000 -0.00002 -0.00002 -1.10821 D62 0.98856 -0.00001 0.00000 -0.00001 -0.00001 0.98855 D63 2.35327 0.00001 0.00000 0.00001 0.00001 2.35328 D64 -0.79695 0.00001 0.00000 0.00002 0.00002 -0.79694 D65 -1.78884 0.00001 0.00000 0.00002 0.00002 -1.78882 D66 1.34413 0.00002 0.00000 0.00002 0.00002 1.34415 D67 0.29178 0.00002 0.00000 0.00003 0.00003 0.29181 D68 -2.85844 0.00002 0.00000 0.00003 0.00003 -2.85841 D69 -0.01325 0.00001 0.00000 0.00001 0.00001 -0.01324 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10017 0.00003 0.00000 0.00003 0.00003 3.10020 D72 -0.02978 0.00002 0.00000 0.00002 0.00002 -0.02976 D73 2.87480 0.00002 0.00000 0.00002 0.00002 2.87482 D74 -0.26709 0.00001 0.00000 0.00001 0.00001 -0.26708 D75 -0.27901 0.00003 0.00000 0.00003 0.00003 -0.27898 D76 2.86228 0.00002 0.00000 0.00003 0.00003 2.86231 D77 3.12885 -0.00000 0.00000 -0.00000 -0.00000 3.12885 D78 -0.03435 0.00000 0.00000 0.00000 0.00000 -0.03435 D79 -0.01245 0.00000 0.00000 0.00000 0.00000 -0.01244 D80 3.10753 0.00001 0.00000 0.00001 0.00001 3.10754 D81 -3.13235 0.00001 0.00000 0.00001 0.00001 -3.13234 D82 0.00347 -0.00000 0.00000 -0.00001 -0.00001 0.00346 D83 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D84 -3.13841 -0.00001 0.00000 -0.00001 -0.00001 -3.13843 D85 0.00682 -0.00001 0.00000 -0.00001 -0.00001 0.00681 D86 3.13818 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D87 -3.11340 -0.00001 0.00000 -0.00001 -0.00001 -3.11342 D88 0.01796 -0.00001 0.00000 -0.00001 -0.00001 0.01795 D89 3.14139 -0.00001 0.00000 -0.00001 -0.00001 3.14138 D90 0.00247 0.00000 0.00000 0.00000 0.00000 0.00247 D91 0.00995 -0.00001 0.00000 -0.00001 -0.00001 0.00995 D92 -3.12897 -0.00000 0.00000 -0.00000 -0.00000 -3.12897 D93 3.13836 0.00001 0.00000 0.00002 0.00002 3.13837 D94 -0.00102 0.00001 0.00000 0.00001 0.00001 -0.00101 D95 -0.00591 0.00000 0.00000 0.00001 0.00001 -0.00591 D96 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D97 0.00012 -0.00001 0.00000 -0.00001 -0.00001 0.00011 D98 -3.13565 0.00001 0.00000 0.00001 0.00001 -3.13564 D99 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00371 0.00001 0.00000 0.00002 0.00002 0.00372 D101 -3.10692 -0.00002 0.00000 -0.00003 -0.00003 -3.10695 D102 0.02224 -0.00002 0.00000 -0.00002 -0.00002 0.02222 D103 -0.00052 -0.00002 0.00000 -0.00002 -0.00002 -0.00055 D104 3.12864 -0.00001 0.00000 -0.00002 -0.00002 3.12862 D105 -0.02751 0.00003 0.00000 0.00003 0.00003 -0.02748 D106 3.10431 0.00002 0.00000 0.00003 0.00003 3.10434 D107 -3.13325 0.00002 0.00000 0.00003 0.00003 -3.13322 D108 -0.00142 0.00001 0.00000 0.00002 0.00002 -0.00140 D109 -3.14144 0.00001 0.00000 0.00001 0.00001 -3.14143 D110 0.00215 0.00001 0.00000 0.00001 0.00001 0.00216 D111 0.01266 0.00000 0.00000 0.00001 0.00001 0.01266 D112 -3.12694 0.00000 0.00000 0.00001 0.00001 -3.12694 D113 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D114 -0.00220 0.00001 0.00000 0.00001 0.00001 -0.00218 D115 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D116 3.13740 0.00001 0.00000 0.00001 0.00001 3.13741 D117 -0.00016 -0.00001 0.00000 -0.00001 -0.00001 -0.00017 D118 3.14144 -0.00000 0.00000 -0.00001 -0.00001 3.14143 D119 -3.13930 -0.00001 0.00000 -0.00002 -0.00002 -3.13931 D120 0.00230 -0.00001 0.00000 -0.00001 -0.00001 0.00229 D121 3.13377 -0.00001 0.00000 -0.00001 -0.00001 3.13376 D122 0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00178 D123 -0.00783 -0.00001 0.00000 -0.00001 -0.00001 -0.00784 D124 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032637 0.000006 NO RMS Displacement 0.003119 0.000004 NO Predicted change in Energy=-2.401431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012177 7.924639 6.659496 2 9 0 -2.052937 10.789701 2.832246 3 9 0 2.377545 9.531319 -0.064450 4 8 0 1.079506 8.397303 4.426785 5 7 0 1.116138 11.145864 5.106692 6 7 0 2.108120 10.852907 5.991063 7 7 0 2.786451 12.452763 4.525007 8 7 0 -0.512157 7.354632 6.481143 9 7 0 3.798133 4.317971 12.036645 10 6 0 3.079461 11.664666 5.599815 11 6 0 1.546994 12.092617 4.239531 12 6 0 -0.122235 10.396686 5.119806 13 6 0 -0.071168 9.166312 4.160553 14 6 0 -1.365993 8.292204 4.345224 15 6 0 -1.340866 7.063379 3.416379 16 6 0 -1.496156 7.843995 5.778883 17 6 0 -2.217386 7.249299 8.039731 18 6 0 -0.890912 7.017440 7.770021 19 6 0 3.002079 4.783525 11.310567 20 6 0 0.108131 6.453185 8.692756 21 6 0 -0.127502 6.390896 10.077067 22 6 0 0.814537 5.843359 10.936661 23 6 0 2.027074 5.349276 10.425944 24 6 0 2.277197 5.416795 9.045685 25 6 0 1.326508 5.962835 8.192994 26 6 0 0.043129 9.656805 2.717713 27 6 0 1.171298 9.352366 1.950260 28 6 0 1.279623 9.840032 0.653571 29 6 0 0.299499 10.635209 0.071992 30 6 0 -0.831109 10.946972 0.826599 31 6 0 -0.936299 10.456104 2.120121 32 1 0 4.031422 11.694862 6.111381 33 1 0 0.931144 12.474791 3.437831 34 1 0 0.969425 8.017042 5.317978 35 1 0 -2.230666 8.912639 4.097563 36 1 0 -2.763449 7.041558 8.947818 37 1 0 -1.046814 6.791663 10.491130 38 1 0 0.625324 5.802436 12.003802 39 1 0 3.213987 5.038994 8.650730 40 1 0 1.518082 6.009458 7.127551 41 1 0 1.961210 8.747291 2.373877 42 1 0 0.426423 10.997439 -0.941404 43 1 0 -1.630388 11.562564 0.430118 44 1 0 -0.947616 11.055511 4.845468 45 1 0 -0.266219 10.058595 6.146254 46 1 0 -0.444077 6.472233 3.611449 47 1 0 -2.222160 6.438011 3.582190 48 1 0 -1.329517 7.376865 2.369721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876122 0.000000 3 F 8.765956 5.440914 0.000000 4 O 4.685113 4.251861 4.810623 0.000000 5 N 5.461729 3.917013 5.562249 2.831644 0.000000 6 N 5.936245 5.224607 6.203904 3.087881 1.360869 7 N 7.660550 5.389887 5.455745 4.401143 2.199156 8 N 2.570373 5.242914 7.478846 2.800168 4.349011 9 N 9.396920 12.682242 13.252682 9.052174 10.091455 10 C 7.226256 5.896313 6.093255 4.006431 2.089728 11 C 6.634328 4.078914 5.076841 3.729471 1.354232 12 C 4.102856 3.019106 5.820161 2.433515 1.447414 13 C 4.054134 2.885689 4.896945 1.409363 2.494695 14 C 2.863718 2.999748 5.915633 2.449115 3.858003 15 C 3.748714 3.838455 5.659813 2.942529 5.055761 16 C 1.755080 4.203553 7.210906 2.961140 4.263597 17 C 1.729979 6.299158 9.591599 5.024021 5.907480 18 C 2.560477 6.321541 8.853324 4.118713 5.307114 19 C 8.226199 11.554621 12.341905 8.008879 9.084283 20 C 4.004453 7.604023 9.555826 4.787658 5.991425 21 C 4.727950 8.691618 10.908157 6.116226 6.990064 22 C 6.104884 9.918177 11.707625 6.997951 7.886448 23 C 6.797991 10.193575 11.298703 6.795460 7.919892 24 C 6.321445 9.285742 9.996697 5.626023 7.048827 25 C 5.002448 7.965984 9.056718 4.491323 6.036001 26 C 5.279484 2.385386 3.633961 2.362487 3.012618 27 C 6.458852 3.638616 2.355018 2.655889 3.630805 28 C 7.626231 4.093220 1.347698 4.044583 4.643513 29 C 7.855546 3.629990 2.357003 4.957908 5.126000 30 C 6.922011 2.353767 3.618494 4.807556 4.706434 31 C 5.596741 1.365756 4.075431 3.690911 3.688885 32 H 8.007952 6.970758 6.749601 4.735565 3.132040 33 H 6.828820 3.480086 4.798133 4.198327 2.141347 34 H 4.202542 4.795954 5.765967 0.975163 3.139379 35 H 2.854891 2.270678 6.240251 3.366184 4.148100 36 H 2.465384 7.207886 10.670038 6.086550 6.830137 37 H 4.452831 8.697994 11.430320 6.623866 7.254626 38 H 6.804173 10.777910 12.752160 8.021896 8.738607 39 H 7.145424 9.729639 9.840477 5.803099 7.365802 40 H 4.940672 7.352043 8.054009 3.631569 5.534266 41 H 6.616485 4.527131 2.594894 2.261487 3.733039 42 H 8.890430 4.520046 2.593343 6.000389 6.089105 43 H 7.344997 2.558531 4.520407 5.773711 5.439429 44 H 4.165990 2.312024 6.122675 3.369063 2.082182 45 H 3.515319 3.835300 6.770551 2.743619 2.042977 46 H 4.242077 4.672914 5.552639 2.586884 5.149064 47 H 3.507706 4.419079 6.635045 3.931051 5.969273 48 H 4.640427 3.519192 4.930433 3.328091 5.260950 6 7 8 9 10 6 N 0.000000 7 N 2.273541 0.000000 8 N 4.398177 6.379515 0.000000 9 N 9.061489 11.118590 7.659211 0.000000 10 C 1.324964 1.364611 5.679159 9.794039 0.000000 11 C 2.218019 1.321914 5.631467 11.238671 2.093316 12 C 2.437563 3.611328 3.355498 10.008133 3.476929 13 C 3.308273 4.370305 2.976876 10.025504 4.270798 14 C 4.619032 5.880932 2.483993 10.080708 5.719228 15 C 5.734548 6.878173 3.188160 10.404593 6.743778 16 C 4.699934 6.415112 1.304185 8.923112 5.963712 17 C 5.991080 8.029178 2.312595 7.794515 7.314728 18 C 5.183599 7.320919 1.385049 6.890454 6.486168 19 C 8.119956 10.242438 6.502599 1.173725 8.942527 20 C 5.536846 7.780647 2.467508 5.418196 6.749417 21 C 6.450037 8.721394 3.742649 4.852584 7.625159 22 C 7.157365 9.417110 4.888323 3.526843 8.215803 23 C 7.068571 9.265918 5.102020 2.606644 8.017680 24 C 6.237838 8.378586 4.255889 3.530793 7.180080 25 C 5.419615 7.596362 2.871972 4.856764 6.504483 26 C 4.050885 4.313873 4.446543 11.377420 4.642987 27 C 4.411049 4.341716 5.230092 11.574997 4.723037 28 C 5.495557 4.907638 6.583941 12.900016 5.570820 29 C 6.193053 5.414589 7.245563 13.975008 6.272544 30 C 5.943030 5.388169 6.706750 13.821673 6.212184 31 C 4.940661 4.860966 5.368196 12.586856 5.449332 32 H 2.102963 2.154286 6.294317 9.464761 1.081130 33 H 3.245732 2.150489 6.128694 12.193971 3.153687 34 H 3.129186 4.858602 1.996703 8.174668 4.223370 35 H 5.116156 6.155213 3.325975 10.976630 6.166673 36 H 6.855725 8.924336 3.354224 7.746814 8.168344 37 H 6.833588 9.073951 4.084457 5.655199 8.043461 38 H 7.991181 10.238637 5.848329 3.503060 9.022172 39 H 6.488324 8.495195 4.894225 3.510772 7.295595 40 H 5.009865 7.063863 2.519763 5.670888 6.062447 41 H 4.187987 4.363359 4.992662 10.787133 4.490906 42 H 7.134991 6.129384 8.321368 14.980436 7.090229 43 H 6.738261 6.088434 7.454665 14.719525 6.994202 44 H 3.269703 3.999782 4.069590 10.937531 4.142156 45 H 2.508487 4.204673 2.735699 9.174444 3.751218 46 H 5.600588 6.858399 3.003066 9.675800 6.582574 47 H 6.636664 7.883674 3.488299 10.593219 7.713360 48 H 6.083941 6.881219 4.191939 11.362176 6.946786 11 12 13 14 15 11 C 0.000000 12 C 2.537201 0.000000 13 C 3.344839 1.560960 0.000000 14 C 4.789552 2.564324 1.573131 0.000000 15 C 5.857521 3.936708 2.566760 1.540583 0.000000 16 C 5.448041 2.972923 2.529448 1.507717 2.492971 17 C 7.215941 4.777203 4.830033 3.932162 4.709378 18 C 6.645688 4.362776 4.279941 3.685099 4.377073 19 C 10.273249 8.921572 8.931762 8.939065 9.293929 20 C 7.328351 5.326372 5.285269 4.945307 5.505641 21 C 8.330089 6.373447 6.535384 6.164645 6.803621 22 C 9.189193 7.446216 7.598824 7.361969 7.917629 23 C 9.163778 7.632233 7.630696 7.559688 7.963365 24 C 8.258263 6.780053 6.590767 6.605690 6.891350 25 C 7.297446 5.585909 5.336323 5.242218 5.580514 26 C 3.242024 2.518893 1.528212 2.548834 3.021496 27 C 3.590388 3.579086 2.542387 3.646594 3.701343 28 C 4.243199 4.714056 3.818043 4.798266 4.712735 29 C 4.587883 5.071014 4.360204 5.150151 5.160784 30 C 4.314624 4.385994 3.855322 4.440115 4.695648 31 C 3.651960 3.108752 2.564249 3.133398 3.654387 32 H 3.135987 4.463334 5.199090 6.620384 7.587830 33 H 1.080764 2.873528 3.531712 4.857390 5.869060 34 H 4.255226 2.625586 1.934758 2.544826 3.140541 35 H 4.939952 2.773600 2.175258 1.092673 2.162295 36 H 8.140091 5.734682 5.889046 4.969997 5.711483 37 H 8.597118 6.534689 6.831329 6.334481 7.086071 38 H 10.034927 8.309957 8.562554 8.295668 8.899423 39 H 8.484759 7.232058 6.927387 7.077921 7.227949 40 H 6.733967 5.096023 4.614598 4.611958 4.801784 41 H 3.852719 3.821174 2.738311 3.894046 3.850465 42 H 5.412687 6.115570 5.443398 6.203184 6.131102 43 H 4.988821 5.062308 4.699929 5.108152 5.407795 44 H 2.768722 1.091130 2.192338 2.839217 4.258411 45 H 3.325745 1.090245 2.185686 2.751972 4.192661 46 H 5.995629 4.216641 2.774642 2.168098 1.091667 47 H 6.827385 4.737622 3.522058 2.180200 1.093278 48 H 5.831708 4.259086 2.827125 2.177564 1.092654 16 17 18 19 20 16 C 0.000000 17 C 2.446482 0.000000 18 C 2.239228 1.373330 0.000000 19 C 7.758874 6.634849 5.716749 0.000000 20 C 3.605377 2.543278 1.472382 4.244483 0.000000 21 C 4.739103 3.042237 2.509545 3.728195 1.405603 22 C 5.995374 4.422829 3.783468 2.459349 2.430228 23 C 6.342866 5.226810 4.283847 1.432922 2.811566 24 C 5.549909 4.956944 3.771777 2.460930 2.429715 25 C 4.163427 3.773282 2.491596 3.730626 1.405221 26 C 3.876395 6.263377 5.776201 10.312196 6.780010 27 C 4.903962 7.279267 6.601076 10.575511 7.415985 28 C 6.161000 8.573000 7.957518 11.920850 8.801796 29 C 6.601807 9.015762 8.588654 12.955760 9.583502 30 C 5.881825 8.223371 7.978465 12.751274 9.107838 31 C 4.530241 6.853216 6.614215 11.495793 7.766190 32 H 6.744913 7.907539 6.989903 8.709630 7.037819 33 H 5.728575 7.641760 7.202113 11.199300 8.034384 34 H 2.514252 4.260649 3.236135 7.106225 3.817931 35 H 2.123285 4.278734 4.344383 9.821335 5.712677 36 H 3.506007 1.079797 2.212280 6.627413 2.942313 37 H 4.849184 2.754818 2.734907 4.593215 2.163935 38 H 6.886092 5.088052 4.658338 2.677260 3.413795 39 H 6.188778 5.895640 4.641130 2.680467 3.412923 40 H 3.777573 4.040173 2.689246 4.604648 2.152840 41 H 4.935928 7.197677 6.343923 9.831545 6.973167 42 H 7.668296 10.084596 9.667713 13.977036 10.656856 43 H 6.515755 8.766700 8.664823 13.630821 9.869112 44 H 3.389099 5.128634 4.986206 9.835416 6.090782 45 H 2.559718 3.909534 3.503639 8.073306 4.429875 46 H 2.772431 4.833026 4.217894 8.602566 5.111259 47 H 2.707274 4.530771 4.432368 9.474060 5.616793 48 H 3.445049 5.740522 5.429990 10.267758 6.549869 21 22 23 24 25 21 C 0.000000 22 C 1.387852 0.000000 23 C 2.418447 1.405417 0.000000 24 C 2.791988 2.428399 1.404363 0.000000 25 C 2.418080 2.793581 2.419362 1.388903 0.000000 26 C 8.053283 9.093324 9.050286 7.938008 6.728386 27 C 8.746552 9.653798 9.412455 8.188821 7.105262 28 C 10.133055 11.042265 10.780763 9.538750 8.478075 29 C 10.876491 11.885627 11.752869 10.567417 9.425312 30 C 10.335572 11.444141 11.473920 10.382572 9.152088 31 C 8.971792 10.103178 10.190582 9.147930 7.886035 32 H 7.820190 8.238432 7.930910 7.148536 6.671267 33 H 9.067191 10.011090 10.040306 9.114559 8.073008 34 H 5.147477 6.026481 5.858917 4.729413 3.551477 35 H 6.821800 8.091167 8.418688 7.551534 6.174737 36 H 2.940541 4.265343 5.291293 5.296937 4.296644 37 H 1.084987 2.135978 3.396103 3.876677 3.406029 38 H 2.150661 1.084559 2.158679 3.409965 3.878098 39 H 3.876548 3.410256 2.157875 1.084572 2.150716 40 H 3.398983 3.877097 3.402104 2.146333 1.083533 41 H 8.321926 9.114217 8.739945 7.463583 6.482142 42 H 11.955491 12.953902 12.793765 11.589257 10.468745 43 H 11.048459 12.209603 12.324712 11.281298 10.018106 44 H 7.056971 8.208187 8.517723 7.735396 6.504838 45 H 5.377969 6.471804 6.764069 6.035062 4.847801 46 H 6.473874 7.459109 7.335187 6.168484 4.938118 47 H 6.824459 7.978933 8.128856 7.151005 5.837666 48 H 7.862579 8.963317 8.959941 7.837012 6.554728 26 27 28 29 30 26 C 0.000000 27 C 1.398010 0.000000 28 C 2.413125 1.389587 0.000000 29 C 2.832462 2.435900 1.389671 0.000000 30 C 2.450538 2.795535 2.389654 1.394598 0.000000 31 C 1.398311 2.385174 2.727751 2.398773 1.387522 32 H 5.619354 5.566195 6.387525 7.178046 7.220281 33 H 3.041083 3.466999 3.849090 3.887404 3.501185 34 H 3.210643 3.628412 5.017590 5.901184 5.656757 35 H 2.761868 4.046929 5.004325 5.057095 4.098351 36 H 7.316461 8.353915 9.642220 10.053669 9.216311 37 H 8.356017 9.188236 10.558523 11.186771 10.522180 38 H 10.071076 10.675852 12.064743 12.877498 12.390211 39 H 8.159608 8.226424 9.526084 10.649254 10.605849 40 H 5.909762 6.172490 7.526125 8.524285 8.342645 41 H 2.150459 1.081447 2.148975 3.409427 3.876817 42 H 3.915782 3.409226 2.147437 1.083647 2.170200 43 H 3.415504 3.878821 3.388984 2.170877 1.083973 44 H 2.732270 3.971490 4.899998 4.951568 4.022022 45 H 3.465837 4.491279 5.710251 6.127739 5.422826 46 H 3.343297 3.696506 4.802317 5.514620 5.284740 47 H 4.029825 4.761535 5.693245 6.024676 5.464342 48 H 2.683911 3.214440 3.977433 4.306978 3.921135 31 32 33 34 35 31 C 0.000000 32 H 6.491758 0.000000 33 H 3.049393 4.167479 0.000000 34 H 4.450516 4.850946 4.838176 0.000000 35 H 2.822755 7.142126 4.808452 3.540069 0.000000 36 H 7.849525 8.710274 8.574963 5.297325 5.225875 37 H 9.138606 8.307349 9.271423 5.685795 6.839425 38 H 11.035508 9.002379 10.862307 7.051463 8.963183 39 H 9.445570 7.170570 9.363587 5.001405 8.085833 40 H 7.132390 6.298674 7.467198 2.757892 5.626934 41 H 3.373424 5.190654 4.010896 3.191338 4.535445 42 H 3.394553 7.951364 4.649195 6.953955 6.066111 43 H 2.135913 8.021866 4.054619 6.574263 4.564273 44 H 2.790508 5.177076 2.743270 3.623618 2.607198 45 H 4.100825 4.598729 3.821941 2.526024 3.060948 46 H 4.282239 7.318170 6.160526 2.701234 3.063297 47 H 4.464992 8.552109 6.812259 3.961377 2.527739 48 H 3.114262 7.834844 5.678053 3.793043 2.481150 36 37 38 39 40 36 H 0.000000 37 H 2.321873 0.000000 38 H 4.728451 2.462274 0.000000 39 H 6.310963 4.961183 4.304314 0.000000 40 H 4.765512 4.301651 4.961623 2.477492 0.000000 41 H 8.273369 8.874823 10.158358 7.397283 5.503590 42 H 11.118497 12.270363 13.950125 11.631105 9.548806 43 H 9.709507 11.150157 13.123166 11.558693 9.252321 44 H 6.019829 7.075573 9.017244 8.246055 6.062196 45 H 4.815333 5.491823 7.295246 6.601563 4.532349 46 H 5.846405 6.913417 8.486686 6.389832 4.053048 47 H 5.426530 7.017119 8.912669 7.563004 5.171329 48 H 6.740916 8.147371 9.955689 8.096921 5.711004 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960195 2.535924 0.000000 44 H 4.460707 5.948045 4.496509 0.000000 45 H 4.572941 7.183041 6.066060 1.774876 0.000000 46 H 3.534527 6.477942 6.118797 4.773133 4.395323 47 H 4.928832 6.947394 6.045395 4.953952 4.848583 48 H 3.564684 5.211087 4.623057 4.450574 4.752313 46 47 48 46 H 0.000000 47 H 1.778653 0.000000 48 H 1.773204 1.774356 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319377 0.0727145 0.0650543 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9935061044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9348807496 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000524 -0.000244 0.000374 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157028 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004128 -0.000033862 0.000002481 2 9 0.000011161 0.000022126 0.000011348 3 9 -0.000002716 -0.000000028 0.000001997 4 8 0.000036660 0.000066412 0.000050650 5 7 -0.000049696 0.000081620 0.000042889 6 7 0.000018312 -0.000030151 -0.000027840 7 7 0.000000224 -0.000006745 -0.000007456 8 7 0.000009994 0.000019826 0.000003811 9 7 -0.015866304 0.009278249 -0.014470835 10 6 -0.000000733 -0.000000443 0.000003153 11 6 0.000000114 -0.000004462 -0.000003418 12 6 -0.000003755 -0.000030823 -0.000004115 13 6 0.000002252 -0.000047722 -0.000013084 14 6 -0.000026961 -0.000016099 0.000017731 15 6 -0.000015180 -0.000001523 0.000008262 16 6 -0.000005055 0.000007937 0.000002738 17 6 -0.000018081 -0.000011636 -0.000005801 18 6 0.000014728 -0.000032229 -0.000002533 19 6 0.015524449 -0.009067491 0.014159832 20 6 -0.000037843 0.000037196 -0.000039178 21 6 0.000029056 -0.000037536 0.000069537 22 6 -0.000234038 0.000103890 0.000092451 23 6 0.000439278 -0.000280139 0.000407412 24 6 0.000032545 -0.000006391 -0.000273064 25 6 0.000093719 0.000019779 0.000031537 26 6 0.000007039 0.000011203 0.000001469 27 6 -0.000002167 -0.000005867 0.000001879 28 6 -0.000002696 -0.000013131 -0.000007387 29 6 0.000012786 0.000027658 0.000011072 30 6 -0.000004015 -0.000006224 0.000000187 31 6 -0.000002008 -0.000009715 -0.000005367 32 1 0.000001447 -0.000002725 -0.000003179 33 1 -0.000001210 0.000008534 0.000004663 34 1 -0.000036977 -0.000064054 -0.000038200 35 1 0.000027729 0.000027727 -0.000029523 36 1 0.000007247 0.000037838 0.000015049 37 1 -0.000000815 -0.000018659 0.000006586 38 1 0.000005445 0.000001967 -0.000010093 39 1 -0.000006994 0.000006437 0.000007630 40 1 0.000000623 -0.000019123 0.000001710 41 1 0.000011585 0.000018980 0.000005959 42 1 -0.000010284 -0.000021378 -0.000008836 43 1 0.000001818 0.000000892 -0.000001385 44 1 -0.000007667 -0.000017595 -0.000017979 45 1 0.000038570 0.000011720 0.000008953 46 1 0.000006264 0.000004855 -0.000010035 47 1 0.000007175 -0.000008115 0.000007349 48 1 -0.000000895 -0.000000980 0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.015866304 RMS 0.002727963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023392875 RMS 0.001451291 Search for a local minimum. Step number 115 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312299 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31662 0.00001 0.00000 0.00002 0.00002 3.31664 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58090 0.00000 0.00000 0.00001 0.00001 2.58091 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54677 R5 2.66331 0.00000 0.00000 0.00000 0.00000 2.66331 R6 1.84279 -0.00001 0.00000 -0.00001 -0.00001 1.84278 R7 2.57167 0.00000 0.00000 0.00000 0.00000 2.57167 R8 2.55913 0.00000 0.00000 0.00000 0.00000 2.55913 R9 2.73522 -0.00000 0.00000 -0.00000 -0.00000 2.73521 R10 2.50382 -0.00000 0.00000 -0.00000 -0.00000 2.50382 R11 2.57874 0.00000 0.00000 0.00000 0.00000 2.57874 R12 2.49805 -0.00000 0.00000 -0.00000 -0.00000 2.49805 R13 2.46455 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94979 0.00000 0.00000 0.00000 0.00000 2.94979 R19 2.06194 -0.00000 0.00000 -0.00000 -0.00000 2.06194 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06026 R21 2.97279 0.00001 0.00000 0.00001 0.00001 2.97280 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91128 -0.00000 0.00000 -0.00000 -0.00000 2.91128 R24 2.84917 -0.00000 0.00000 -0.00000 -0.00000 2.84917 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R27 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R28 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59522 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04053 R31 2.78240 -0.00003 0.00000 -0.00007 -0.00007 2.78233 R32 2.70783 -0.00051 0.00000 -0.00109 -0.00109 2.70675 R33 2.65620 0.00007 0.00000 0.00015 0.00015 2.65635 R34 2.65548 0.00007 0.00000 0.00014 0.00014 2.65562 R35 2.62266 -0.00007 0.00000 -0.00015 -0.00015 2.62251 R36 2.05033 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R37 2.65585 0.00020 0.00000 0.00042 0.00042 2.65627 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65386 0.00020 0.00000 0.00043 0.00043 2.65429 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R43 2.64186 0.00000 0.00000 0.00000 0.00000 2.64186 R44 2.64243 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63541 -0.00000 0.00000 -0.00000 -0.00000 2.63541 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62204 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55633 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86841 -0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91209 0.00000 0.00000 0.00000 0.00000 1.91210 A4 2.10174 -0.00000 0.00000 -0.00001 -0.00001 2.10173 A5 2.26512 0.00000 0.00000 0.00000 0.00000 2.26512 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78298 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78655 A8 1.96720 -0.00001 0.00000 -0.00001 -0.00001 1.96719 A9 2.01418 -0.00000 0.00000 -0.00000 -0.00000 2.01418 A10 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A11 2.14793 -0.00000 0.00000 -0.00000 -0.00000 2.14793 A12 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A13 2.14232 0.00000 0.00000 0.00001 0.00001 2.14233 A14 2.21197 -0.00000 0.00000 -0.00001 -0.00001 2.21197 A15 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A16 1.90964 -0.00000 0.00000 -0.00001 -0.00001 1.90963 A17 1.85671 -0.00000 0.00000 -0.00001 -0.00001 1.85670 A18 1.92428 -0.00000 0.00000 -0.00001 -0.00001 1.92427 A19 1.91607 0.00000 0.00000 0.00000 0.00000 1.91608 A20 1.90081 0.00001 0.00000 0.00002 0.00002 1.90083 A21 1.91847 -0.00000 0.00000 -0.00001 -0.00001 1.91846 A22 1.92479 0.00000 0.00000 0.00001 0.00001 1.92480 A23 1.86755 0.00000 0.00000 0.00001 0.00001 1.86755 A24 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A25 1.90674 0.00001 0.00000 0.00001 0.00001 1.90675 A26 1.92915 -0.00001 0.00000 -0.00002 -0.00002 1.92913 A27 1.93800 0.00000 0.00000 0.00000 0.00000 1.93800 A28 1.92609 0.00000 0.00000 0.00001 0.00001 1.92610 A29 1.88518 -0.00001 0.00000 -0.00003 -0.00003 1.88515 A30 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A31 1.90621 0.00000 0.00000 0.00001 0.00001 1.90622 A32 1.89231 0.00001 0.00000 0.00001 0.00001 1.89232 A33 1.91515 0.00000 0.00000 0.00000 0.00000 1.91515 A34 1.93015 0.00000 0.00000 0.00001 0.00001 1.93016 A35 1.92715 -0.00000 0.00000 -0.00000 -0.00000 1.92715 A36 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A37 1.89441 -0.00000 0.00000 -0.00001 -0.00001 1.89440 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98099 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16328 -0.00000 0.00000 -0.00000 -0.00000 2.16328 A42 1.93154 -0.00001 0.00000 -0.00001 -0.00001 1.93152 A43 2.11032 0.00000 0.00000 0.00001 0.00001 2.11033 A44 2.24099 0.00000 0.00000 0.00001 0.00001 2.24100 A45 1.98863 0.00001 0.00000 0.00002 0.00002 1.98865 A46 2.08395 -0.00000 0.00000 -0.00001 -0.00001 2.08394 A47 2.21054 -0.00000 0.00000 -0.00001 -0.00001 2.21053 A48 2.11816 -0.00002 0.00000 -0.00004 -0.00004 2.11812 A49 2.09341 -0.00002 0.00000 -0.00005 -0.00005 2.09336 A50 2.07161 0.00004 0.00000 0.00009 0.00009 2.07171 A51 2.11027 0.00001 0.00000 0.00003 0.00003 2.11030 A52 2.09615 0.00000 0.00000 0.00001 0.00001 2.09616 A53 2.07657 -0.00002 0.00000 -0.00004 -0.00004 2.07653 A54 2.09352 -0.00004 0.00000 -0.00008 -0.00008 2.09344 A55 2.10121 0.00002 0.00000 0.00005 0.00005 2.10126 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09614 -0.00001 0.00000 -0.00001 -0.00001 2.09613 A58 2.09966 -0.00000 0.00000 -0.00001 -0.00001 2.09965 A59 2.08738 0.00001 0.00000 0.00002 0.00002 2.08740 A60 2.09484 -0.00004 0.00000 -0.00009 -0.00009 2.09475 A61 2.08863 0.00002 0.00000 0.00004 0.00004 2.08866 A62 2.09972 0.00002 0.00000 0.00005 0.00005 2.09977 A63 2.10868 0.00001 0.00000 0.00003 0.00003 2.10871 A64 2.08058 0.00000 0.00000 0.00000 0.00000 2.08059 A65 2.09391 -0.00002 0.00000 -0.00003 -0.00003 2.09387 A66 2.10453 0.00000 0.00000 0.00000 0.00000 2.10454 A67 2.13480 -0.00000 0.00000 -0.00000 -0.00000 2.13479 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09006 0.00000 0.00000 0.00001 0.00001 2.09007 A71 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12497 0.00000 0.00000 0.00000 0.00000 2.12498 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12566 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A80 2.07830 0.00000 0.00000 0.00000 0.00000 2.07830 A81 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A82 2.05066 0.00000 0.00000 0.00000 0.00000 2.05067 A83 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A84 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 A85 3.14460 0.00000 0.00000 0.00000 0.00000 3.14461 D1 -0.00061 0.00001 0.00000 0.00001 0.00001 -0.00060 D2 3.13318 0.00001 0.00000 0.00002 0.00002 3.13319 D3 0.00775 -0.00001 0.00000 -0.00002 -0.00002 0.00773 D4 -3.10813 -0.00002 0.00000 -0.00005 -0.00005 -3.10818 D5 1.16132 0.00005 0.00000 0.00010 0.00010 1.16142 D6 -0.95425 0.00005 0.00000 0.00010 0.00010 -0.95416 D7 -3.05329 0.00005 0.00000 0.00012 0.00012 -3.05317 D8 0.01078 0.00000 0.00000 0.00000 0.00000 0.01078 D9 3.06290 -0.00002 0.00000 -0.00004 -0.00004 3.06286 D10 -0.01315 -0.00000 0.00000 -0.00000 -0.00000 -0.01315 D11 3.12857 -0.00000 0.00000 -0.00001 -0.00001 3.12856 D12 -3.05431 0.00002 0.00000 0.00005 0.00005 -3.05426 D13 0.08741 0.00002 0.00000 0.00005 0.00005 0.08745 D14 -1.59111 0.00003 0.00000 0.00007 0.00007 -1.59104 D15 2.55305 0.00004 0.00000 0.00009 0.00009 2.55314 D16 0.50231 0.00003 0.00000 0.00007 0.00007 0.50238 D17 1.44070 0.00001 0.00000 0.00001 0.00001 1.44071 D18 -0.69832 0.00001 0.00000 0.00003 0.00003 -0.69829 D19 -2.74906 0.00000 0.00000 0.00001 0.00001 -2.74905 D20 -0.00539 -0.00000 0.00000 -0.00000 -0.00000 -0.00539 D21 3.12874 0.00000 0.00000 0.00001 0.00001 3.12875 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13613 -0.00000 0.00000 -0.00001 -0.00001 -3.13614 D24 0.00905 -0.00000 0.00000 -0.00000 -0.00000 0.00905 D25 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D26 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D27 -3.14040 -0.00000 0.00000 -0.00001 -0.00001 -3.14041 D28 0.01307 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-0.00001 0.00000 -0.00002 -0.00002 0.00226 D121 3.13376 -0.00001 0.00000 -0.00002 -0.00002 3.13375 D122 0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00178 D123 -0.00784 -0.00001 0.00000 -0.00002 -0.00002 -0.00786 D124 -3.13982 -0.00000 0.00000 -0.00001 -0.00001 -3.13983 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032676 0.000006 NO RMS Displacement 0.003123 0.000004 NO Predicted change in Energy=-5.653241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.011653 7.924127 6.660061 2 9 0 -2.052800 10.789416 2.832934 3 9 0 2.377369 9.531206 -0.064311 4 8 0 1.079907 8.397116 4.427080 5 7 0 1.116403 11.145685 5.107022 6 7 0 2.108553 10.852728 5.991209 7 7 0 2.786542 12.452710 4.525132 8 7 0 -0.511589 7.354334 6.481567 9 7 0 3.780841 4.328690 12.020084 10 6 0 3.079779 11.664567 5.599847 11 6 0 1.547060 12.092514 4.239843 12 6 0 -0.121900 10.396397 5.120270 13 6 0 -0.070840 9.166058 4.160968 14 6 0 -1.365605 8.291862 4.345712 15 6 0 -1.340464 7.063053 3.416848 16 6 0 -1.495660 7.843621 5.779369 17 6 0 -2.216750 7.248861 8.040251 18 6 0 -0.890267 7.017101 7.770455 19 6 0 3.002661 4.783694 11.310417 20 6 0 0.108844 6.452936 8.693117 21 6 0 -0.126806 6.390587 10.077500 22 6 0 0.815201 5.843165 10.937072 23 6 0 2.027957 5.349144 10.426200 24 6 0 2.278079 5.416744 9.045713 25 6 0 1.327301 5.962723 8.193208 26 6 0 0.043287 9.656590 2.718130 27 6 0 1.171387 9.352217 1.950549 28 6 0 1.279525 9.839872 0.653841 29 6 0 0.299286 10.634992 0.072374 30 6 0 -0.831240 10.946714 0.827122 31 6 0 -0.936246 10.455847 2.120659 32 1 0 4.031829 11.694782 6.111247 33 1 0 0.931061 12.474701 3.438264 34 1 0 0.969882 8.016748 5.318228 35 1 0 -2.230314 8.912269 4.098104 36 1 0 -2.762743 7.041114 8.948381 37 1 0 -1.046161 6.791237 10.491571 38 1 0 0.626007 5.802195 12.004202 39 1 0 3.214873 5.039062 8.650690 40 1 0 1.518787 6.009413 7.127755 41 1 0 1.961390 8.747196 2.374075 42 1 0 0.426058 10.997197 -0.941049 43 1 0 -1.630594 11.562267 0.430732 44 1 0 -0.947366 11.055159 4.846042 45 1 0 -0.265714 10.058263 6.146727 46 1 0 -0.443624 6.471958 3.611847 47 1 0 -2.221704 6.437622 3.582705 48 1 0 -1.329195 7.376555 2.370196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876083 0.000000 3 F 8.765925 5.440912 0.000000 4 O 4.685167 4.251854 4.810630 0.000000 5 N 5.461796 3.916919 5.562307 2.831657 0.000000 6 N 5.936377 5.224516 6.203871 3.087822 1.360871 7 N 7.660617 5.389742 5.455786 4.401142 2.199153 8 N 2.570378 5.242866 7.478862 2.800210 4.349032 9 N 9.369898 12.656069 13.231346 9.027782 10.067824 10 C 7.226375 5.896191 6.093217 4.006383 2.089727 11 C 6.634363 4.078780 5.076953 3.729511 1.354234 12 C 4.102896 3.019064 5.820204 2.433511 1.447412 13 C 4.054164 2.885678 4.896942 1.409364 2.494692 14 C 2.863724 2.999752 5.915584 2.449128 3.858013 15 C 3.748701 3.838511 5.659729 2.942531 5.055766 16 C 1.755088 4.203521 7.210887 2.961181 4.263631 17 C 1.729965 6.299092 9.591609 5.024086 5.907536 18 C 2.560459 6.321469 8.853346 4.118760 5.307147 19 C 8.225577 11.553965 12.341568 8.008379 9.083777 20 C 4.004400 7.603914 9.555862 4.787679 5.991422 21 C 4.727894 8.691542 10.908287 6.116336 6.990149 22 C 6.104756 9.918059 11.707794 6.998052 7.886503 23 C 6.797942 10.193470 11.298786 6.795467 7.919879 24 C 6.321358 9.285513 9.996560 5.625834 7.048656 25 C 5.002416 7.965840 9.056674 4.491236 6.035903 26 C 5.279480 2.385384 3.633956 2.362492 3.012605 27 C 6.458852 3.638617 2.355014 2.655897 3.630822 28 C 7.626202 4.093222 1.347694 4.044592 4.643552 29 C 7.855490 3.629993 2.357001 4.957915 5.126028 30 C 6.921952 2.353771 3.618492 4.807560 4.706426 31 C 5.596704 1.365759 4.075427 3.690912 3.688850 32 H 8.008100 6.970634 6.749505 4.735489 3.132041 33 H 6.828814 3.479948 4.798333 4.198406 2.141353 34 H 4.202585 4.795934 5.765963 0.975157 3.139478 35 H 2.854915 2.270649 6.240155 3.366181 4.148081 36 H 2.465375 7.207807 10.670048 6.086614 6.830177 37 H 4.452759 8.697901 11.430426 6.623976 7.254741 38 H 6.804044 10.777781 12.752326 8.021997 8.738677 39 H 7.145337 9.729401 9.840326 5.802886 7.365596 40 H 4.940623 7.351881 8.053943 3.631444 5.534127 41 H 6.616515 4.527133 2.594887 2.261503 3.733062 42 H 8.890359 4.520051 2.593340 6.000396 6.089153 43 H 7.344925 2.558540 4.520402 5.773715 5.439413 44 H 4.165970 2.311970 6.122733 3.369059 2.082175 45 H 3.515428 3.835295 6.770574 2.743591 2.042969 46 H 4.242072 4.672965 5.552579 2.586887 5.149073 47 H 3.507683 4.419140 6.634943 3.931059 5.969285 48 H 4.640414 3.519283 4.930311 3.328076 5.260942 6 7 8 9 10 6 N 0.000000 7 N 2.273541 0.000000 8 N 4.398222 6.379557 0.000000 9 N 9.039190 11.097866 7.632473 0.000000 10 C 1.324963 1.364613 5.679214 9.773742 0.000000 11 C 2.218023 1.321911 5.631493 11.216011 2.093318 12 C 2.437558 3.611321 3.355464 9.982780 3.476923 13 C 3.308231 4.370278 2.976875 10.000064 4.270752 14 C 4.619033 5.880916 2.483985 10.054284 5.719216 15 C 5.734518 6.878145 3.188163 10.378833 6.743736 16 C 4.699995 6.415143 1.304178 8.896221 5.963766 17 C 5.991216 8.029261 2.312616 7.767727 7.314865 18 C 5.183693 7.320989 1.385047 6.863392 6.486274 19 C 8.119519 10.242099 6.501995 1.147266 8.942202 20 C 5.536904 7.780709 2.467470 5.391168 6.749509 21 C 6.450218 8.721566 3.742673 4.826464 7.625381 22 C 7.157517 9.417284 4.888305 3.501652 8.216021 23 C 7.068599 9.265997 5.101981 2.579611 8.017767 24 C 6.237681 8.378484 4.255743 3.505572 7.179973 25 C 5.419531 7.596321 2.871901 4.830621 6.504440 26 C 4.050817 4.313814 4.446542 11.352629 4.642904 27 C 4.410980 4.341688 5.230112 11.551650 4.722954 28 C 5.495513 4.907638 6.583948 12.877158 5.570763 29 C 6.193017 5.414573 7.245550 13.951288 6.272490 30 C 5.942980 5.388103 6.706722 13.796809 6.212108 31 C 4.940595 4.860875 5.368169 12.561512 5.449240 32 H 2.102963 2.154287 6.294384 9.446515 1.081130 33 H 3.245738 2.150484 6.128711 12.170719 3.153689 34 H 3.129259 4.858705 1.996724 8.149733 4.223454 35 H 5.116150 6.155154 3.325969 10.949929 6.166641 36 H 6.855858 8.924408 3.354246 7.720822 8.168480 37 H 6.833826 9.074154 4.084479 5.630314 8.043736 38 H 7.991366 10.238835 5.848313 3.482017 9.022427 39 H 6.488104 8.495049 4.894088 3.489666 7.295424 40 H 5.009717 7.063775 2.519682 5.645937 6.062340 41 H 4.187909 4.363342 4.992713 10.764715 4.490819 42 H 7.134975 6.129400 8.321350 14.957090 7.090200 43 H 6.738217 6.088357 7.454628 14.694262 6.994128 44 H 3.269714 3.999776 4.069515 10.911838 4.142162 45 H 2.508486 4.204665 2.735654 9.148712 3.751215 46 H 5.600546 6.858385 3.003082 9.650811 6.582530 47 H 6.636655 7.883653 3.488303 10.567285 7.713336 48 H 6.083883 6.881162 4.191938 11.336767 6.946708 11 12 13 14 15 11 C 0.000000 12 C 2.537200 0.000000 13 C 3.344841 1.560962 0.000000 14 C 4.789548 2.564334 1.573139 0.000000 15 C 5.857524 3.936716 2.566767 1.540582 0.000000 16 C 5.448061 2.972927 2.529461 1.507716 2.492966 17 C 7.215978 4.777204 4.830053 3.932165 4.709380 18 C 6.645720 4.362742 4.279939 3.685082 4.377064 19 C 10.272811 8.920944 8.931189 8.938463 9.293366 20 C 7.328366 5.326290 5.285233 4.945258 5.505611 21 C 8.330189 6.373435 6.535421 6.164647 6.803636 22 C 9.189279 7.446158 7.598834 7.361934 7.917625 23 C 9.163805 7.632140 7.630656 7.559643 7.963339 24 C 8.258128 6.779820 6.590562 6.605509 6.891176 25 C 7.297378 5.585750 5.336208 5.242124 5.580440 26 C 3.242016 2.518904 1.528211 2.548819 3.021491 27 C 3.590434 3.579110 2.542387 3.646572 3.701311 28 C 4.243274 4.714095 3.818042 4.798224 4.712671 29 C 4.587930 5.071052 4.360202 5.150100 5.160720 30 C 4.314607 4.386015 3.855317 4.440074 4.695616 31 C 3.651907 3.108755 2.564244 3.133375 3.654388 32 H 3.135988 4.463328 5.199031 6.620368 7.587768 33 H 1.080764 2.873537 3.531746 4.857394 5.869091 34 H 4.255340 2.625625 1.934752 2.544794 3.140458 35 H 4.939898 2.773602 2.175245 1.092674 2.162302 36 H 8.140108 5.734668 5.889062 4.970003 5.711499 37 H 8.597234 6.534701 6.831366 6.334469 7.086057 38 H 10.035025 8.309910 8.562564 8.295628 8.899406 39 H 8.484595 7.231802 6.927165 7.077735 7.227776 40 H 6.733866 5.095830 4.614449 4.611839 4.801698 41 H 3.852779 3.821197 2.738318 3.894043 3.850448 42 H 5.412763 6.115619 5.443395 6.203123 6.131016 43 H 4.988784 5.062328 4.699926 5.108114 5.407771 44 H 2.768708 1.091129 2.192334 2.839201 4.258408 45 H 3.325738 1.090244 2.185691 2.752015 4.192686 46 H 5.995652 4.216642 2.774648 2.168100 1.091668 47 H 6.827387 4.737635 3.522069 2.180205 1.093278 48 H 5.831697 4.259098 2.827126 2.177562 1.092653 16 17 18 19 20 16 C 0.000000 17 C 2.446487 0.000000 18 C 2.239210 1.373339 0.000000 19 C 7.758257 6.634252 5.716146 0.000000 20 C 3.605325 2.543250 1.472348 4.243914 0.000000 21 C 4.739093 3.042184 2.509551 3.727701 1.405680 22 C 5.995316 4.422701 3.783412 2.459034 2.430246 23 C 6.342818 5.226779 4.283817 1.432348 2.811571 24 C 5.549761 4.956924 3.771716 2.460621 2.429732 25 C 4.163354 3.773307 2.491594 3.730138 1.405295 26 C 3.876390 6.263377 5.776194 10.311664 6.779983 27 C 4.903964 7.279289 6.601098 10.575069 7.415999 28 C 6.160982 8.572999 7.957526 11.920434 8.801805 29 C 6.601770 9.015729 8.588633 12.955290 9.583478 30 C 5.881784 8.223319 7.978422 12.750729 9.107781 31 C 4.530213 6.853176 6.614173 11.495215 7.766126 32 H 6.744977 7.907718 6.990042 8.709402 7.037954 33 H 5.728582 7.641754 7.202119 11.198836 8.034375 34 H 2.514264 4.260714 3.236181 7.105713 3.817953 35 H 2.123293 4.278741 4.344370 9.820724 5.712628 36 H 3.506017 1.079800 2.212296 6.626843 2.942299 37 H 4.849166 2.754754 2.734920 4.592788 2.164005 38 H 6.886033 5.087929 4.658293 2.677157 3.413826 39 H 6.188632 5.895624 4.641080 2.680372 3.412954 40 H 3.777481 4.040188 2.689245 4.604230 2.152907 41 H 4.935957 7.197736 6.343981 9.831165 6.973223 42 H 7.668250 10.084553 9.667688 13.976585 10.656833 43 H 6.515707 8.766631 8.664765 13.630247 9.869037 44 H 3.389056 5.128568 4.986117 9.834742 6.090650 45 H 2.559757 3.909567 3.503602 8.072611 4.429760 46 H 2.772434 4.833044 4.217902 8.602040 5.111251 47 H 2.707269 4.530767 4.432356 9.473490 5.616761 48 H 3.445043 5.740521 5.429978 10.267203 6.549836 21 22 23 24 25 21 C 0.000000 22 C 1.387773 0.000000 23 C 2.418512 1.405640 0.000000 24 C 2.792208 2.428803 1.404590 0.000000 25 C 2.418274 2.793802 2.419432 1.388825 0.000000 26 C 8.053325 9.093353 9.050268 7.937815 6.728286 27 C 8.746650 9.653906 9.412490 8.188655 7.105194 28 C 10.133148 11.042377 10.780806 9.538590 8.478008 29 C 10.876538 11.885682 11.752881 10.567239 9.425225 30 C 10.335571 11.444128 11.473888 10.382373 9.151978 31 C 8.971781 10.103146 10.190532 9.147723 7.885916 32 H 7.820479 8.238732 7.931043 7.148461 6.671247 33 H 9.067248 10.011135 10.040319 9.114423 8.072941 34 H 5.147601 6.026591 5.858926 4.729223 3.551377 35 H 6.821789 8.091109 8.418642 7.551367 6.174652 36 H 2.940452 4.265168 5.291268 5.296974 4.296705 37 H 1.084983 2.135879 3.396190 3.876893 3.406204 38 H 2.150608 1.084546 2.158891 3.410362 3.878306 39 H 3.876755 3.410652 2.158091 1.084560 2.150667 40 H 3.399157 3.877315 3.402198 2.146240 1.083531 41 H 8.322075 9.114388 8.740018 7.463442 6.482104 42 H 11.955540 12.953966 12.793785 11.589084 10.468660 43 H 11.048429 12.209554 12.324661 11.281094 10.017987 44 H 7.056891 8.208056 8.517589 7.735145 6.504656 45 H 5.377929 6.471695 6.763920 6.034791 4.847601 46 H 6.473922 7.459152 7.335178 6.168310 4.938053 47 H 6.824454 7.978903 8.128828 7.150854 5.837612 48 H 7.862595 8.963319 8.959915 7.836824 6.554645 26 27 28 29 30 26 C 0.000000 27 C 1.398011 0.000000 28 C 2.413123 1.389587 0.000000 29 C 2.832460 2.435901 1.389671 0.000000 30 C 2.450536 2.795536 2.389655 1.394598 0.000000 31 C 1.398309 2.385174 2.727750 2.398771 1.387521 32 H 5.619247 5.566071 6.387421 7.177954 7.220182 33 H 3.041133 3.467126 3.849254 3.887529 3.501216 34 H 3.210634 3.628408 5.017585 5.901176 5.656746 35 H 2.761812 4.046865 5.004234 5.056991 4.098256 36 H 7.316457 8.353935 9.642218 10.053630 9.216250 37 H 8.356047 9.188318 10.558594 11.186793 10.522155 38 H 10.071101 10.675956 12.064851 12.877546 12.390189 39 H 8.159399 8.226240 9.525909 10.649065 10.605640 40 H 5.909636 6.172397 7.526036 8.524175 8.342514 41 H 2.150463 1.081447 2.148973 3.409426 3.876818 42 H 3.915780 3.409225 2.147436 1.083647 2.170201 43 H 3.415504 3.878822 3.388983 2.170874 1.083973 44 H 2.732288 3.971524 4.900052 4.951625 4.022060 45 H 3.465848 4.491288 5.710276 6.127773 5.422856 46 H 3.343305 3.696493 4.802279 5.514583 5.284730 47 H 4.029818 4.761498 5.693167 6.024593 5.464297 48 H 2.683901 3.214383 3.977339 4.306895 3.921106 31 32 33 34 35 31 C 0.000000 32 H 6.491650 0.000000 33 H 3.049375 4.167479 0.000000 34 H 4.450503 4.851013 4.838297 0.000000 35 H 2.822682 7.142097 4.808389 3.540044 0.000000 36 H 7.849477 8.710462 8.574931 5.297392 5.225886 37 H 9.138578 8.307705 9.271478 5.685928 6.839401 38 H 11.035468 9.002729 10.862353 7.051578 8.963120 39 H 9.445352 7.170411 9.363435 5.001190 8.085656 40 H 7.132249 6.298578 7.467109 2.757730 5.626821 41 H 3.373426 5.190514 4.011031 3.191344 4.535406 42 H 3.394553 7.951295 4.649347 6.953946 6.065996 43 H 2.135915 8.021773 4.054609 6.574252 4.564183 44 H 2.790522 5.177089 2.743251 3.623637 2.607171 45 H 4.100843 4.598731 3.821939 2.526042 3.061014 46 H 4.282253 7.318098 6.160585 2.701131 3.063303 47 H 4.464988 8.552072 6.812277 3.961301 2.527764 48 H 3.114277 7.834738 5.678083 3.792953 2.481149 36 37 38 39 40 36 H 0.000000 37 H 2.321751 0.000000 38 H 4.728276 2.462195 0.000000 39 H 6.311000 4.961388 4.304724 0.000000 40 H 4.765563 4.301798 4.961828 2.477422 0.000000 41 H 8.273430 8.874958 10.158525 7.397120 5.503528 42 H 11.118447 12.270384 13.950182 11.630921 9.548698 43 H 9.709424 11.150101 13.123105 11.558480 9.252183 44 H 6.019745 7.075506 9.017117 8.245788 6.061986 45 H 4.815351 5.491832 7.295156 6.601264 4.532112 46 H 5.846439 6.913435 8.486715 6.389658 4.052976 47 H 5.426547 7.017077 8.912623 7.562858 5.171269 48 H 6.740927 8.147357 9.955677 8.096730 5.710906 41 42 43 44 45 41 H 0.000000 42 H 4.290664 0.000000 43 H 4.960196 2.535922 0.000000 44 H 4.460737 5.948115 4.496545 0.000000 45 H 4.572941 7.183085 6.066096 1.774890 0.000000 46 H 3.534526 6.477885 6.118793 4.773125 4.395321 47 H 4.928812 6.947281 6.045356 4.953949 4.848623 48 H 3.564635 5.210980 4.623045 4.450588 4.752340 46 47 48 46 H 0.000000 47 H 1.778651 0.000000 48 H 1.773197 1.774358 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320798 0.0727672 0.0651053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8677311848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8090914485 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000542 0.000227 -0.000343 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120036 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005646 -0.000016951 -0.000029450 2 9 0.000013159 0.000022618 0.000005597 3 9 0.000004909 -0.000001529 -0.000003692 4 8 0.000040038 0.000073854 0.000036965 5 7 -0.000042634 0.000082977 0.000042634 6 7 0.000016781 -0.000025192 -0.000032072 7 7 0.000008154 -0.000002377 -0.000006495 8 7 0.000001365 0.000028828 0.000008627 9 7 0.027138434 -0.015862944 0.024744227 10 6 -0.000002984 -0.000000020 0.000000155 11 6 -0.000002395 -0.000010040 0.000000192 12 6 -0.000007882 -0.000034010 -0.000003827 13 6 -0.000002744 -0.000057118 -0.000009773 14 6 -0.000025120 -0.000017102 0.000019535 15 6 -0.000012541 0.000003269 0.000004702 16 6 -0.000035676 0.000016854 0.000001097 17 6 0.000020673 -0.000023762 -0.000013152 18 6 -0.000042989 -0.000015477 -0.000011744 19 6 -0.026545463 0.015529498 -0.024205382 20 6 0.000082138 -0.000027674 0.000071164 21 6 -0.000063322 0.000036026 -0.000130646 22 6 0.000403907 -0.000161469 -0.000155158 23 6 -0.000771217 0.000429082 -0.000703685 24 6 -0.000083310 -0.000049116 0.000456431 25 6 -0.000100076 0.000109390 -0.000034143 26 6 0.000011641 0.000012557 0.000005107 27 6 -0.000003859 -0.000004804 -0.000000521 28 6 -0.000010868 -0.000010591 -0.000002129 29 6 0.000014416 0.000026000 0.000010141 30 6 -0.000004811 -0.000006165 -0.000000304 31 6 -0.000004101 -0.000008178 -0.000002848 32 1 0.000001505 -0.000002384 -0.000002758 33 1 -0.000001926 0.000007627 0.000005219 34 1 -0.000044047 -0.000071748 -0.000022192 35 1 0.000026930 0.000024632 -0.000028699 36 1 0.000011099 0.000035378 0.000010451 37 1 -0.000015869 -0.000008020 -0.000010473 38 1 -0.000007070 0.000003251 0.000018117 39 1 0.000016691 -0.000001310 -0.000009751 40 1 -0.000017070 -0.000010145 -0.000006917 41 1 0.000010086 0.000017861 0.000007588 42 1 -0.000010080 -0.000020404 -0.000008884 43 1 0.000001408 0.000000979 -0.000001118 44 1 -0.000007494 -0.000017113 -0.000015840 45 1 0.000035743 0.000008939 0.000006488 46 1 0.000006090 0.000004656 -0.000008540 47 1 0.000007280 -0.000006247 0.000009023 48 1 -0.000001250 -0.000002387 -0.000003264 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138434 RMS 0.004665140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040005137 RMS 0.002481866 Search for a local minimum. Step number 116 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311908 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31664 -0.00002 0.00000 -0.00002 -0.00002 3.31661 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58091 -0.00000 0.00000 -0.00000 -0.00000 2.58091 R4 2.54677 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66331 -0.00000 0.00000 -0.00000 -0.00000 2.66331 R6 1.84278 0.00001 0.00000 0.00002 0.00002 1.84279 R7 2.57167 -0.00000 0.00000 -0.00000 -0.00000 2.57167 R8 2.55913 -0.00000 0.00000 -0.00000 -0.00000 2.55913 R9 2.73521 0.00001 0.00000 0.00001 0.00001 2.73522 R10 2.50382 0.00000 0.00000 0.00000 0.00000 2.50382 R11 2.57874 -0.00000 0.00000 -0.00000 -0.00000 2.57874 R12 2.49805 0.00000 0.00000 0.00000 0.00000 2.49805 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46455 R14 2.61736 0.00000 0.00000 0.00001 0.00001 2.61736 R15 2.16802 0.04001 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94979 0.00000 0.00000 0.00000 0.00000 2.94979 R19 2.06194 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06026 R21 2.97280 -0.00000 0.00000 -0.00000 -0.00000 2.97280 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91128 -0.00000 0.00000 -0.00000 -0.00000 2.91128 R24 2.84917 -0.00000 0.00000 -0.00000 -0.00000 2.84917 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R27 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06600 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06482 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59522 R30 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78233 0.00005 0.00000 0.00007 0.00007 2.78240 R32 2.70675 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65635 -0.00012 0.00000 -0.00014 -0.00014 2.65621 R34 2.65562 -0.00011 0.00000 -0.00014 -0.00014 2.65548 R35 2.62251 0.00012 0.00000 0.00015 0.00015 2.62266 R36 2.05032 0.00001 0.00000 0.00001 0.00001 2.05033 R37 2.65627 -0.00034 0.00000 -0.00042 -0.00042 2.65585 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65429 -0.00034 0.00000 -0.00043 -0.00043 2.65386 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R43 2.64186 -0.00000 0.00000 -0.00000 -0.00000 2.64186 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64243 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63541 0.00000 0.00000 0.00000 0.00000 2.63541 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62204 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55633 A2 1.86841 -0.00001 0.00000 -0.00001 -0.00001 1.86840 A3 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91209 A4 2.10173 0.00000 0.00000 0.00001 0.00001 2.10174 A5 2.26512 -0.00000 0.00000 -0.00000 -0.00000 2.26511 A6 1.78298 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78655 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.96719 0.00001 0.00000 0.00002 0.00002 1.96720 A9 2.01418 0.00000 0.00000 0.00000 0.00000 2.01418 A10 2.12105 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14793 -0.00000 0.00000 -0.00000 -0.00000 2.14793 A12 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21197 -0.00000 0.00000 -0.00000 -0.00000 2.21196 A15 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A16 1.90963 -0.00001 0.00000 -0.00001 -0.00001 1.90962 A17 1.85670 0.00000 0.00000 0.00000 0.00000 1.85670 A18 1.92427 -0.00000 0.00000 -0.00000 -0.00000 1.92427 A19 1.91608 -0.00000 0.00000 -0.00000 -0.00000 1.91608 A20 1.90083 0.00001 0.00000 0.00001 0.00001 1.90084 A21 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A22 1.92480 -0.00000 0.00000 -0.00000 -0.00000 1.92480 A23 1.86755 0.00000 0.00000 0.00000 0.00000 1.86756 A24 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A25 1.90675 0.00000 0.00000 0.00000 0.00000 1.90675 A26 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A27 1.93800 0.00000 0.00000 0.00000 0.00000 1.93800 A28 1.92610 -0.00001 0.00000 -0.00001 -0.00001 1.92609 A29 1.88515 -0.00001 0.00000 -0.00001 -0.00001 1.88514 A30 1.91515 0.00001 0.00000 0.00001 0.00001 1.91516 A31 1.90622 0.00000 0.00000 0.00000 0.00000 1.90622 A32 1.89232 0.00001 0.00000 0.00001 0.00001 1.89233 A33 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A34 1.93016 -0.00000 0.00000 -0.00000 -0.00000 1.93016 A35 1.92715 0.00000 0.00000 0.00001 0.00001 1.92716 A36 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A37 1.89440 -0.00000 0.00000 -0.00001 -0.00001 1.89440 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98099 A40 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-0.00001 -0.00001 3.13374 D122 0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00177 D123 -0.00786 -0.00001 0.00000 -0.00001 -0.00001 -0.00787 D124 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032636 0.000006 NO RMS Displacement 0.003119 0.000004 NO Predicted change in Energy=-2.400498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012213 7.924542 6.659422 2 9 0 -2.052838 10.789865 2.832396 3 9 0 2.377435 9.531240 -0.064515 4 8 0 1.079549 8.397275 4.426782 5 7 0 1.116172 11.145857 5.106729 6 7 0 2.108277 10.852814 5.990935 7 7 0 2.786417 12.452790 4.524921 8 7 0 -0.512168 7.354633 6.481131 9 7 0 3.798111 4.318095 12.036711 10 6 0 3.079568 11.664601 5.599623 11 6 0 1.546917 12.092679 4.239588 12 6 0 -0.122174 10.396630 5.119897 13 6 0 -0.071121 9.166300 4.160582 14 6 0 -1.365961 8.292192 4.345205 15 6 0 -1.340819 7.063385 3.416340 16 6 0 -1.496168 7.843965 5.778851 17 6 0 -2.217426 7.249246 8.039681 18 6 0 -0.890941 7.017414 7.769997 19 6 0 3.002045 4.783613 11.310625 20 6 0 0.108103 6.453199 8.692755 21 6 0 -0.127593 6.390819 10.077052 22 6 0 0.814444 5.843309 10.936664 23 6 0 2.027035 5.349323 10.425981 24 6 0 2.277215 5.416919 9.045736 25 6 0 1.326538 5.962957 8.193030 26 6 0 0.043155 9.656841 2.717757 27 6 0 1.171290 9.352378 1.950264 28 6 0 1.279561 9.840006 0.653557 29 6 0 0.299429 10.635196 0.072008 30 6 0 -0.831123 10.947023 0.826672 31 6 0 -0.936266 10.456179 2.120207 32 1 0 4.031607 11.694736 6.111049 33 1 0 0.930968 12.474927 3.437999 34 1 0 0.969384 8.016858 5.317901 35 1 0 -2.230599 8.912665 4.097516 36 1 0 -2.763488 7.041552 8.947778 37 1 0 -1.046960 6.791478 10.491097 38 1 0 0.625186 5.802326 12.003795 39 1 0 3.214047 5.039197 8.650807 40 1 0 1.518154 6.009622 7.127596 41 1 0 1.961216 8.747303 2.373856 42 1 0 0.426299 10.997367 -0.941416 43 1 0 -1.630396 11.562640 0.430216 44 1 0 -0.947585 11.055441 4.845621 45 1 0 -0.266063 10.058487 6.146340 46 1 0 -0.444034 6.472232 3.611414 47 1 0 -2.222114 6.438011 3.582122 48 1 0 -1.329437 7.376884 2.369687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876126 0.000000 3 F 8.765906 5.440914 0.000000 4 O 4.685155 4.251870 4.810627 0.000000 5 N 5.461803 3.916880 5.562333 2.831673 0.000000 6 N 5.936420 5.224482 6.203828 3.087803 1.360870 7 N 7.660629 5.389652 5.455790 4.401162 2.199157 8 N 2.570371 5.242876 7.478830 2.800181 4.349006 9 N 9.396926 12.682146 13.252731 9.052144 10.091372 10 C 7.226411 5.896126 6.093167 4.006376 2.089728 11 C 6.634352 4.078694 5.077010 3.729542 1.354233 12 C 4.102887 3.019066 5.820230 2.433509 1.447417 13 C 4.054157 2.885696 4.896943 1.409363 2.494695 14 C 2.863724 2.999793 5.915562 2.449125 3.858018 15 C 3.748697 3.838569 5.659688 2.942522 5.055769 16 C 1.755076 4.203546 7.210868 2.961176 4.263632 17 C 1.729979 6.299118 9.591571 5.024047 5.907508 18 C 2.560479 6.321495 8.853315 4.118730 5.307122 19 C 8.226204 11.554534 12.341957 8.008860 9.084216 20 C 4.004456 7.603956 9.555836 4.787658 5.991396 21 C 4.727953 8.691560 10.908198 6.116258 6.990096 22 C 6.104887 9.918109 11.707678 6.997970 7.886456 23 C 6.797996 10.193498 11.298749 6.795449 7.919843 24 C 6.321449 9.285661 9.996717 5.625981 7.048725 25 C 5.002453 7.965903 9.056715 4.491273 6.035889 26 C 5.279475 2.385387 3.633961 2.362495 3.012594 27 C 6.458838 3.638616 2.355018 2.655895 3.630823 28 C 7.626188 4.093221 1.347698 4.044589 4.643564 29 C 7.855485 3.629990 2.357003 4.957916 5.126038 30 C 6.921959 2.353766 3.618494 4.807564 4.706420 31 C 5.596715 1.365757 4.075431 3.690919 3.688831 32 H 8.008151 6.970568 6.749414 4.735467 3.132042 33 H 6.828781 3.479840 4.798454 4.198453 2.141352 34 H 4.202537 4.795949 5.765966 0.975165 3.139550 35 H 2.854938 2.270684 6.240121 3.366173 4.148076 36 H 2.465383 7.207827 10.670008 6.086569 6.830135 37 H 4.452841 8.697964 11.430386 6.623937 7.254734 38 H 6.804176 10.777844 12.752227 8.021929 8.738645 39 H 7.145429 9.729552 9.840489 5.803031 7.365655 40 H 4.940682 7.351969 8.053982 3.631482 5.534113 41 H 6.616495 4.527135 2.594889 2.261495 3.733063 42 H 8.890351 4.520048 2.593340 6.000396 6.089173 43 H 7.344942 2.558536 4.520404 5.773723 5.439404 44 H 4.165944 2.311967 6.122776 3.369057 2.082173 45 H 3.515440 3.835323 6.770583 2.743570 2.042973 46 H 4.242063 4.673015 5.552537 2.586874 5.149076 47 H 3.507678 4.419205 6.634898 3.931048 5.969288 48 H 4.640419 3.519353 4.930262 3.328070 5.260947 6 7 8 9 10 6 N 0.000000 7 N 2.273542 0.000000 8 N 4.398215 6.379547 0.000000 9 N 9.061430 11.118623 7.659213 0.000000 10 C 1.324963 1.364612 5.679212 9.794057 0.000000 11 C 2.218019 1.321913 5.631467 11.238646 2.093315 12 C 2.437565 3.611328 3.355413 10.007974 3.476930 13 C 3.308216 4.370272 2.976845 10.025441 4.270736 14 C 4.619041 5.880910 2.483980 10.080692 5.719216 15 C 5.734508 6.878133 3.188171 10.404616 6.743718 16 C 4.700019 6.415149 1.304185 8.923115 5.963786 17 C 5.991225 8.029249 2.312593 7.794523 7.314874 18 C 5.183693 7.320983 1.385050 6.890456 6.486279 19 C 8.119921 10.242487 6.502603 1.173725 8.942569 20 C 5.536890 7.780701 2.467510 5.418198 6.749503 21 C 6.450184 8.721531 3.742658 4.852587 7.625354 22 C 7.157470 9.417237 4.888331 3.526847 8.215974 23 C 7.068568 9.265982 5.102026 2.606644 8.017748 24 C 6.237732 8.378575 4.255889 3.530790 7.180040 25 C 5.419505 7.596328 2.871968 4.856761 6.504430 26 C 4.050775 4.313775 4.446518 11.377382 4.642850 27 C 4.410926 4.341663 5.230083 11.574999 4.722893 28 C 5.495466 4.907617 6.583919 12.900031 5.570704 29 C 6.192979 5.414535 7.245525 13.975001 6.272430 30 C 5.942942 5.388040 6.706706 13.821631 6.212044 31 C 4.940556 4.860809 5.368157 12.586797 5.449178 32 H 2.102964 2.154285 6.294390 9.464821 1.081130 33 H 3.245734 2.150483 6.128679 12.193944 3.153685 34 H 3.129328 4.858797 1.996658 8.174653 4.223537 35 H 5.116156 6.155128 3.325972 10.976623 6.166632 36 H 6.855855 8.924383 3.354223 7.746826 8.168478 37 H 6.833844 9.074166 4.084479 5.655198 8.043760 38 H 7.991338 10.238806 5.848338 3.503068 9.022399 39 H 6.488127 8.495126 4.894224 3.510764 7.295463 40 H 5.009666 7.063768 2.519758 5.670880 6.062302 41 H 4.187847 4.363332 4.992681 10.787161 4.490758 42 H 7.134944 6.129376 8.321323 14.980439 7.090150 43 H 6.738184 6.088284 7.454617 14.719472 6.994064 44 H 3.269724 3.999775 4.069454 10.937332 4.142168 45 H 2.508505 4.204678 2.735595 9.174208 3.751233 46 H 5.600528 6.858380 3.003090 9.675833 6.582510 47 H 6.636652 7.883642 3.488318 10.593264 7.713325 48 H 6.083864 6.881141 4.191944 11.362187 6.946677 11 12 13 14 15 11 C 0.000000 12 C 2.537201 0.000000 13 C 3.344844 1.560962 0.000000 14 C 4.789541 2.564334 1.573137 0.000000 15 C 5.857521 3.936715 2.566765 1.540581 0.000000 16 C 5.448051 2.972907 2.529451 1.507714 2.492969 17 C 7.215942 4.777158 4.830024 3.932160 4.709380 18 C 6.645694 4.362698 4.279918 3.685092 4.377081 19 C 10.273237 8.921424 8.931708 8.939053 9.293953 20 C 7.328344 5.326255 5.285228 4.945296 5.505658 21 C 8.330137 6.373377 6.535373 6.164645 6.803628 22 C 9.189231 7.446124 7.598802 7.361965 7.917640 23 C 9.163778 7.632099 7.630649 7.559678 7.963386 24 C 8.258218 6.779882 6.590695 6.605673 6.891380 25 C 7.297380 5.585729 5.336243 5.242198 5.580547 26 C 3.242002 2.518908 1.528212 2.548815 3.021492 27 C 3.590452 3.579118 2.542384 3.646557 3.701292 28 C 4.243304 4.714115 3.818042 4.798205 4.712641 29 C 4.587941 5.071080 4.360206 5.150087 5.160698 30 C 4.314580 4.386037 3.855326 4.440074 4.695617 31 C 3.651863 3.108767 2.564253 3.133384 3.654405 32 H 3.135986 4.463335 5.199008 6.620366 7.587742 33 H 1.080764 2.873536 3.531759 4.857383 5.869095 34 H 4.255422 2.625646 1.934749 2.544756 3.140396 35 H 4.939868 2.773602 2.175236 1.092674 2.162301 36 H 8.140057 5.734611 5.889028 4.969997 5.711504 37 H 8.597226 6.534687 6.831359 6.334500 7.086076 38 H 10.034991 8.309888 8.562544 8.295668 8.899429 39 H 8.484680 7.231859 6.927296 7.077900 7.227987 40 H 6.733870 5.095819 4.614497 4.611935 4.801830 41 H 3.852809 3.821195 2.738310 3.894027 3.850427 42 H 5.412790 6.115653 5.443400 6.203106 6.130983 43 H 4.988744 5.062353 4.699937 5.108120 5.407780 44 H 2.768696 1.091129 2.192332 2.839189 4.258402 45 H 3.325738 1.090243 2.185689 2.752028 4.192689 46 H 5.995658 4.216635 2.774645 2.168099 1.091668 47 H 6.827380 4.737633 3.522066 2.180203 1.093278 48 H 5.831694 4.259108 2.827132 2.177566 1.092654 16 17 18 19 20 16 C 0.000000 17 C 2.446478 0.000000 18 C 2.239230 1.373330 0.000000 19 C 7.758879 6.634854 5.716752 0.000000 20 C 3.605379 2.543281 1.472383 4.244485 0.000000 21 C 4.739110 3.042233 2.509547 3.728196 1.405603 22 C 5.995381 4.422828 3.783470 2.459349 2.430228 23 C 6.342872 5.226814 4.283849 1.432922 2.811568 24 C 5.549911 4.956951 3.771778 2.460930 2.429716 25 C 4.163427 3.773292 2.491596 3.730626 1.405221 26 C 3.876381 6.263355 5.776179 10.312165 6.779981 27 C 4.903949 7.279255 6.601072 10.575520 7.415983 28 C 6.160965 8.572968 7.957501 11.920870 8.801789 29 C 6.601757 9.015710 8.588618 12.955758 9.583475 30 C 5.881780 8.223314 7.978419 12.751238 9.107792 31 C 4.530213 6.853172 6.614174 11.495742 7.766142 32 H 6.745005 7.907744 6.990059 8.709719 7.037955 33 H 5.728559 7.641702 7.202084 11.199281 8.034350 34 H 2.514223 4.260642 3.236121 7.106217 3.817916 35 H 2.123298 4.278762 4.344396 9.821332 5.712681 36 H 3.506005 1.079797 2.212280 6.627421 2.942317 37 H 4.849204 2.754811 2.734917 4.593211 2.163939 38 H 6.886100 5.088047 4.658340 2.677260 3.413795 39 H 6.188780 5.895650 4.641132 2.680466 3.412924 40 H 3.777574 4.040188 2.689250 4.604645 2.152842 41 H 4.935941 7.197693 6.343946 9.831581 6.973194 42 H 7.668233 10.084532 9.667671 13.977042 10.656827 43 H 6.515708 8.766637 8.664771 13.630774 9.869059 44 H 3.389017 5.128512 4.986065 9.835226 6.090612 45 H 2.559749 3.909526 3.503549 8.073082 4.429710 46 H 2.772439 4.833034 4.217910 8.602601 5.111286 47 H 2.707272 4.530779 4.432384 9.474103 5.616825 48 H 3.445049 5.740526 5.429995 10.267773 6.549879 21 22 23 24 25 21 C 0.000000 22 C 1.387852 0.000000 23 C 2.418447 1.405417 0.000000 24 C 2.791988 2.428398 1.404363 0.000000 25 C 2.418078 2.793579 2.419362 1.388903 0.000000 26 C 8.053277 9.093313 9.050260 7.937964 6.728333 27 C 8.746577 9.653822 9.412466 8.188811 7.105237 28 C 10.133076 11.042292 10.780780 9.538746 8.478052 29 C 10.876488 11.885629 11.752865 10.567395 9.425273 30 C 10.335545 11.444113 11.473886 10.382525 9.152030 31 C 8.971761 10.103142 10.190536 9.147872 7.885969 32 H 7.820464 8.238682 7.931029 7.148514 6.671231 33 H 9.067191 10.011089 10.040293 9.114525 8.072951 34 H 5.147512 6.026510 5.858912 4.729361 3.551399 35 H 6.821818 8.091179 8.418689 7.551523 6.174726 36 H 2.940520 4.265332 5.291298 5.296954 4.296665 37 H 1.084987 2.135973 3.396100 3.876676 3.406031 38 H 2.150660 1.084559 2.158678 3.409964 3.878096 39 H 3.876547 3.410254 2.157873 1.084572 2.150717 40 H 3.398983 3.877095 3.402102 2.146329 1.083533 41 H 8.321981 9.114271 8.739984 7.463597 6.482143 42 H 11.955489 12.953908 12.793766 11.589240 10.468706 43 H 11.048420 12.209563 12.324667 11.281245 10.018043 44 H 7.056837 8.208037 8.517544 7.735194 6.504627 45 H 5.377867 6.471663 6.763864 6.034808 4.847544 46 H 6.473889 7.459129 7.335219 6.168528 4.938167 47 H 6.824468 7.978950 8.128894 7.151061 5.837729 48 H 7.862584 8.963324 8.959954 7.837029 6.554748 26 27 28 29 30 26 C 0.000000 27 C 1.398010 0.000000 28 C 2.413125 1.389587 0.000000 29 C 2.832462 2.435900 1.389671 0.000000 30 C 2.450538 2.795535 2.389654 1.394598 0.000000 31 C 1.398311 2.385173 2.727750 2.398772 1.387521 32 H 5.619181 5.565984 6.387331 7.177868 7.220101 33 H 3.041146 3.467192 3.849343 3.887589 3.501212 34 H 3.210637 3.628410 5.017587 5.901180 5.656751 35 H 2.761790 4.046836 5.004201 5.056962 4.098239 36 H 7.316430 8.353897 9.642183 10.053608 9.216242 37 H 8.356043 9.188289 10.558570 11.186793 10.522179 38 H 10.071075 10.675888 12.064783 12.877512 12.390191 39 H 8.159551 8.226400 9.526070 10.649225 10.605796 40 H 5.909696 6.172447 7.526085 8.524233 8.342583 41 H 2.150461 1.081447 2.148972 3.409425 3.876817 42 H 3.915783 3.409225 2.147435 1.083647 2.170202 43 H 3.415507 3.878821 3.388982 2.170873 1.083973 44 H 2.732298 3.971542 4.900088 4.951670 4.022098 45 H 3.465850 4.491284 5.710285 6.127796 5.422883 46 H 3.343308 3.696476 4.802249 5.514562 5.284731 47 H 4.029818 4.761479 5.693135 6.024569 5.464298 48 H 2.683908 3.214363 3.977303 4.306870 3.921110 31 32 33 34 35 31 C 0.000000 32 H 6.491579 0.000000 33 H 3.049341 4.167475 0.000000 34 H 4.450510 4.851090 4.838376 0.000000 35 H 2.822673 7.142090 4.808344 3.540014 0.000000 36 H 7.849468 8.710480 8.574861 5.297317 5.225905 37 H 9.138604 8.307743 9.271460 5.685873 6.839467 38 H 11.035480 9.002703 10.862319 7.051511 8.963201 39 H 9.445504 7.170424 9.363541 5.001324 8.085814 40 H 7.132321 6.298519 7.467134 2.757742 5.626917 41 H 3.373425 5.190423 4.011108 3.191344 4.535378 42 H 3.394554 7.951215 4.649424 6.953950 6.065963 43 H 2.135916 8.021695 4.054579 6.574259 4.564175 44 H 2.790542 5.177099 2.743229 3.623645 2.607158 45 H 4.100864 4.598752 3.821934 2.526042 3.061044 46 H 4.282269 7.318066 6.160604 2.701059 3.063302 47 H 4.465006 8.552055 6.812272 3.961231 2.527769 48 H 3.114303 7.834693 5.678095 3.792903 2.481150 36 37 38 39 40 36 H 0.000000 37 H 2.321818 0.000000 38 H 4.728428 2.462266 0.000000 39 H 6.310986 4.961183 4.304312 0.000000 40 H 4.765543 4.301656 4.961621 2.477489 0.000000 41 H 8.273383 8.874907 10.158425 7.397280 5.503567 42 H 11.118425 12.270384 13.950143 11.631082 9.548754 43 H 9.709428 11.150144 13.123133 11.558636 9.252258 44 H 6.019676 7.075496 9.017111 8.245836 6.061977 45 H 4.815297 5.491817 7.295136 6.601272 4.532064 46 H 5.846433 6.913427 8.486700 6.389885 4.053113 47 H 5.426566 7.017112 8.912676 7.563075 5.171413 48 H 6.740937 8.147379 9.955693 8.096944 5.711032 41 42 43 44 45 41 H 0.000000 42 H 4.290663 0.000000 43 H 4.960195 2.535922 0.000000 44 H 4.460745 5.948170 4.496586 0.000000 45 H 4.572921 7.183115 6.066132 1.774897 0.000000 46 H 3.534505 6.477853 6.118801 4.773115 4.395310 47 H 4.928791 6.947244 6.045367 4.953939 4.848629 48 H 3.564612 5.210941 4.623059 4.450600 4.752354 46 47 48 46 H 0.000000 47 H 1.778650 0.000000 48 H 1.773195 1.774360 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319390 0.0727149 0.0650544 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9971546042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9385289468 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000522 -0.000244 0.000374 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157038 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003952 -0.000031724 0.000003300 2 9 0.000009948 0.000019894 0.000010363 3 9 -0.000002563 0.000000254 0.000002090 4 8 0.000034621 0.000063221 0.000049750 5 7 -0.000048955 0.000079372 0.000041362 6 7 0.000018003 -0.000029487 -0.000027198 7 7 -0.000000281 -0.000006443 -0.000006545 8 7 0.000009036 0.000016690 0.000002908 9 7 -0.015866803 0.009277571 -0.014470762 10 6 -0.000000246 -0.000000855 0.000002248 11 6 0.000001374 -0.000003984 -0.000004490 12 6 -0.000000519 -0.000029120 -0.000006551 13 6 0.000001770 -0.000048153 -0.000011561 14 6 -0.000025641 -0.000011660 0.000015895 15 6 -0.000013685 -0.000002780 0.000007027 16 6 -0.000003749 0.000007841 0.000002666 17 6 -0.000017781 -0.000011848 -0.000005521 18 6 0.000015736 -0.000028704 -0.000001677 19 6 0.015524839 -0.009067590 0.014159412 20 6 -0.000038546 0.000036320 -0.000039363 21 6 0.000029306 -0.000037782 0.000070335 22 6 -0.000234098 0.000103201 0.000092256 23 6 0.000439603 -0.000278388 0.000407777 24 6 0.000033514 -0.000004621 -0.000272333 25 6 0.000092539 0.000016399 0.000030960 26 6 0.000009325 0.000012486 0.000002298 27 6 -0.000002578 -0.000007242 0.000000338 28 6 -0.000002578 -0.000012284 -0.000006814 29 6 0.000012659 0.000025983 0.000010652 30 6 -0.000003829 -0.000006723 -0.000001085 31 6 -0.000001358 -0.000007760 -0.000004334 32 1 0.000001052 -0.000002286 -0.000002475 33 1 -0.000002049 0.000008132 0.000005108 34 1 -0.000035117 -0.000060954 -0.000036729 35 1 0.000025532 0.000025238 -0.000027816 36 1 0.000006522 0.000035778 0.000014147 37 1 -0.000000650 -0.000017811 0.000006132 38 1 0.000005286 0.000001819 -0.000010131 39 1 -0.000007208 0.000006225 0.000007330 40 1 0.000001004 -0.000017872 0.000001830 41 1 0.000010644 0.000017808 0.000006036 42 1 -0.000009991 -0.000019996 -0.000008294 43 1 0.000001505 0.000000921 -0.000000755 44 1 -0.000008562 -0.000017511 -0.000015442 45 1 0.000035956 0.000011666 0.000008671 46 1 0.000006058 0.000004910 -0.000009289 47 1 0.000006765 -0.000007552 0.000007161 48 1 -0.000001859 -0.000000602 0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.015866803 RMS 0.002727960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023392900 RMS 0.001451288 Search for a local minimum. Step number 117 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312276 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31661 0.00001 0.00000 0.00002 0.00002 3.31663 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58091 0.00000 0.00000 0.00001 0.00001 2.58091 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54677 R5 2.66331 0.00000 0.00000 0.00000 0.00000 2.66331 R6 1.84279 -0.00001 0.00000 -0.00001 -0.00001 1.84278 R7 2.57167 0.00000 0.00000 0.00000 0.00000 2.57167 R8 2.55913 0.00000 0.00000 0.00000 0.00000 2.55913 R9 2.73522 -0.00000 0.00000 -0.00000 -0.00000 2.73522 R10 2.50382 -0.00000 0.00000 -0.00000 -0.00000 2.50382 R11 2.57874 0.00000 0.00000 0.00000 0.00000 2.57875 R12 2.49805 -0.00000 0.00000 -0.00000 -0.00000 2.49805 R13 2.46455 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94979 0.00000 0.00000 0.00000 0.00000 2.94979 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06026 R21 2.97280 0.00001 0.00000 0.00001 0.00001 2.97281 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91128 -0.00000 0.00000 -0.00000 -0.00000 2.91128 R24 2.84917 -0.00000 0.00000 -0.00000 -0.00000 2.84916 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R27 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R28 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59522 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04053 R31 2.78240 -0.00003 0.00000 -0.00007 -0.00007 2.78234 R32 2.70783 -0.00051 0.00000 -0.00109 -0.00109 2.70675 R33 2.65621 0.00007 0.00000 0.00015 0.00015 2.65635 R34 2.65548 0.00007 0.00000 0.00014 0.00014 2.65562 R35 2.62266 -0.00007 0.00000 -0.00015 -0.00015 2.62251 R36 2.05033 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R37 2.65585 0.00020 0.00000 0.00042 0.00042 2.65627 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65386 0.00020 0.00000 0.00043 0.00043 2.65429 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R43 2.64186 0.00000 0.00000 0.00000 0.00000 2.64186 R44 2.64243 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63541 -0.00000 0.00000 -0.00000 -0.00000 2.63541 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62204 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55633 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86840 -0.00000 0.00000 -0.00000 -0.00000 1.86840 A3 1.91209 0.00000 0.00000 0.00000 0.00000 1.91209 A4 2.10174 -0.00000 0.00000 -0.00001 -0.00001 2.10173 A5 2.26511 -0.00000 0.00000 -0.00000 -0.00000 2.26511 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78298 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78655 A8 1.96720 -0.00001 0.00000 -0.00001 -0.00001 1.96719 A9 2.01418 -0.00000 0.00000 -0.00000 -0.00000 2.01418 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14793 -0.00000 0.00000 -0.00000 -0.00000 2.14793 A12 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A13 2.14233 0.00000 0.00000 0.00001 0.00001 2.14233 A14 2.21196 -0.00000 0.00000 -0.00000 -0.00000 2.21196 A15 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A16 1.90962 -0.00000 0.00000 -0.00001 -0.00001 1.90961 A17 1.85670 -0.00000 0.00000 -0.00001 -0.00001 1.85669 A18 1.92427 -0.00000 0.00000 -0.00001 -0.00001 1.92426 A19 1.91608 0.00000 0.00000 0.00000 0.00000 1.91608 A20 1.90084 0.00001 0.00000 0.00002 0.00002 1.90086 A21 1.91846 -0.00000 0.00000 -0.00001 -0.00001 1.91845 A22 1.92480 0.00000 0.00000 0.00001 0.00001 1.92481 A23 1.86756 0.00000 0.00000 0.00001 0.00001 1.86756 A24 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A25 1.90675 0.00001 0.00000 0.00001 0.00001 1.90677 A26 1.92912 -0.00001 0.00000 -0.00002 -0.00002 1.92910 A27 1.93800 0.00000 0.00000 0.00000 0.00000 1.93800 A28 1.92609 0.00000 0.00000 0.00001 0.00001 1.92610 A29 1.88514 -0.00001 0.00000 -0.00002 -0.00002 1.88512 A30 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A31 1.90622 0.00000 0.00000 0.00001 0.00001 1.90623 A32 1.89233 0.00000 0.00000 0.00001 0.00001 1.89234 A33 1.91515 0.00000 0.00000 0.00000 0.00000 1.91515 A34 1.93016 0.00000 0.00000 0.00001 0.00001 1.93016 A35 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A36 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A37 1.89440 -0.00000 0.00000 -0.00001 -0.00001 1.89439 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89418 A39 1.98099 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13890 -0.00000 0.00000 -0.00000 -0.00000 2.13890 A41 2.16327 -0.00000 0.00000 -0.00000 -0.00000 2.16326 A42 1.93154 -0.00001 0.00000 -0.00001 -0.00001 1.93152 A43 2.11032 0.00000 0.00000 0.00000 0.00000 2.11033 A44 2.24099 0.00000 0.00000 0.00001 0.00001 2.24100 A45 1.98863 0.00001 0.00000 0.00002 0.00002 1.98865 A46 2.08395 -0.00000 0.00000 -0.00001 -0.00001 2.08394 A47 2.21055 -0.00000 0.00000 -0.00001 -0.00001 2.21054 A48 2.11816 -0.00002 0.00000 -0.00004 -0.00004 2.11812 A49 2.09341 -0.00002 0.00000 -0.00005 -0.00005 2.09336 A50 2.07161 0.00004 0.00000 0.00009 0.00009 2.07170 A51 2.11027 0.00001 0.00000 0.00003 0.00003 2.11030 A52 2.09616 0.00000 0.00000 0.00001 0.00001 2.09617 A53 2.07656 -0.00002 0.00000 -0.00004 -0.00004 2.07652 A54 2.09352 -0.00004 0.00000 -0.00009 -0.00009 2.09344 A55 2.10121 0.00002 0.00000 0.00005 0.00005 2.10126 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09614 -0.00001 0.00000 -0.00001 -0.00001 2.09613 A58 2.09966 -0.00000 0.00000 -0.00001 -0.00001 2.09965 A59 2.08738 0.00001 0.00000 0.00002 0.00002 2.08740 A60 2.09484 -0.00004 0.00000 -0.00009 -0.00009 2.09475 A61 2.08862 0.00002 0.00000 0.00004 0.00004 2.08866 A62 2.09972 0.00002 0.00000 0.00005 0.00005 2.09977 A63 2.10868 0.00001 0.00000 0.00003 0.00003 2.10871 A64 2.08058 0.00000 0.00000 0.00000 0.00000 2.08059 A65 2.09390 -0.00002 0.00000 -0.00003 -0.00003 2.09387 A66 2.10453 0.00000 0.00000 0.00000 0.00000 2.10453 A67 2.13480 -0.00000 0.00000 -0.00000 -0.00000 2.13480 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A71 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A80 2.07830 0.00000 0.00000 0.00000 0.00000 2.07831 A81 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A82 2.05066 0.00000 0.00000 0.00000 0.00000 2.05067 A83 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A84 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 A85 3.14460 0.00000 0.00000 0.00000 0.00000 3.14460 D1 -0.00060 0.00001 0.00000 0.00001 0.00001 -0.00058 D2 3.13320 0.00001 0.00000 0.00001 0.00001 3.13321 D3 0.00772 -0.00001 0.00000 -0.00002 -0.00002 0.00770 D4 -3.10821 -0.00002 0.00000 -0.00005 -0.00005 -3.10826 D5 1.16148 0.00005 0.00000 0.00010 0.00010 1.16158 D6 -0.95409 0.00004 0.00000 0.00009 0.00009 -0.95400 D7 -3.05311 0.00005 0.00000 0.00011 0.00011 -3.05300 D8 0.01078 0.00000 0.00000 0.00000 0.00000 0.01079 D9 3.06283 -0.00002 0.00000 -0.00004 -0.00004 3.06279 D10 -0.01315 -0.00000 0.00000 -0.00000 -0.00000 -0.01316 D11 3.12856 -0.00000 0.00000 -0.00001 -0.00001 3.12855 D12 -3.05423 0.00002 0.00000 0.00005 0.00005 -3.05419 D13 0.08748 0.00002 0.00000 0.00004 0.00004 0.08752 D14 -1.59100 0.00003 0.00000 0.00007 0.00007 -1.59093 D15 2.55319 0.00004 0.00000 0.00008 0.00008 2.55327 D16 0.50242 0.00003 0.00000 0.00007 0.00007 0.50248 D17 1.44072 0.00001 0.00000 0.00001 0.00001 1.44073 D18 -0.69828 0.00001 0.00000 0.00003 0.00003 -0.69825 D19 -2.74905 0.00000 0.00000 0.00001 0.00001 -2.74904 D20 -0.00540 -0.00000 0.00000 -0.00000 -0.00000 -0.00540 D21 3.12876 0.00000 0.00000 0.00001 0.00001 3.12876 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13615 -0.00000 0.00000 -0.00001 -0.00001 -3.13616 D24 0.00905 0.00000 0.00000 0.00000 0.00000 0.00905 D25 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13266 D26 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00675 D27 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D28 0.01305 -0.00000 0.00000 -0.00001 -0.00001 0.01304 D29 -3.13923 0.00000 0.00000 0.00000 0.00000 -3.13922 D30 0.89999 0.00002 0.00000 0.00005 0.00005 0.90004 D31 3.02051 0.00003 0.00000 0.00006 0.00006 3.02056 D32 -1.14429 0.00002 0.00000 0.00004 0.00004 -1.14425 D33 3.03064 0.00002 0.00000 0.00003 0.00003 3.03067 D34 -1.13203 0.00002 0.00000 0.00004 0.00004 -1.13199 D35 0.98636 0.00001 0.00000 0.00002 0.00002 0.98638 D36 -1.15835 0.00003 0.00000 0.00006 0.00006 -1.15830 D37 0.96216 0.00003 0.00000 0.00006 0.00006 0.96223 D38 3.08055 0.00002 0.00000 0.00005 0.00005 3.08059 D39 -1.01875 0.00001 0.00000 0.00002 0.00002 -1.01872 D40 1.10891 0.00001 0.00000 0.00002 0.00002 1.10894 D41 -3.10843 0.00001 0.00000 0.00003 0.00003 -3.10840 D42 -3.13546 0.00001 0.00000 0.00002 0.00002 -3.13543 D43 -1.00780 0.00001 0.00000 0.00003 0.00003 -1.00778 D44 1.05805 0.00001 0.00000 0.00003 0.00003 1.05808 D45 1.04282 0.00001 0.00000 0.00002 0.00002 1.04284 D46 -3.11271 0.00001 0.00000 0.00002 0.00002 -3.11269 D47 -1.04687 0.00001 0.00000 0.00003 0.00003 -1.04684 D48 -0.03592 0.00001 0.00000 0.00003 0.00003 -0.03590 D49 -3.14046 0.00000 0.00000 0.00001 0.00001 -3.14045 D50 2.04027 0.00001 0.00000 0.00003 0.00003 2.04029 D51 -1.06427 0.00001 0.00000 0.00001 0.00001 -1.06426 D52 -2.13217 0.00001 0.00000 0.00002 0.00002 -2.13215 D53 1.04648 0.00000 0.00000 0.00001 0.00001 1.04648 D54 0.99890 -0.00000 0.00000 -0.00000 -0.00000 0.99890 D55 3.09787 -0.00000 0.00000 -0.00000 -0.00000 3.09786 D56 -1.08855 0.00000 0.00000 0.00001 0.00001 -1.08854 D57 -1.13512 -0.00001 0.00000 -0.00001 -0.00001 -1.13513 D58 0.96385 -0.00001 0.00000 -0.00001 -0.00001 0.96384 D59 3.06062 -0.00000 0.00000 -0.00000 -0.00000 3.06062 D60 3.07596 -0.00001 0.00000 -0.00003 -0.00003 3.07593 D61 -1.10825 -0.00001 0.00000 -0.00003 -0.00003 -1.10828 D62 0.98852 -0.00001 0.00000 -0.00002 -0.00002 0.98850 D63 2.35332 0.00001 0.00000 0.00002 0.00002 2.35334 D64 -0.79689 0.00001 0.00000 0.00002 0.00002 -0.79687 D65 -1.78878 0.00001 0.00000 0.00003 0.00003 -1.78875 D66 1.34420 0.00001 0.00000 0.00003 0.00003 1.34422 D67 0.29188 0.00002 0.00000 0.00004 0.00004 0.29192 D68 -2.85833 0.00002 0.00000 0.00004 0.00004 -2.85829 D69 -0.01321 0.00001 0.00000 0.00002 0.00002 -0.01319 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13999 D71 3.10029 0.00003 0.00000 0.00005 0.00005 3.10034 D72 -0.02970 0.00002 0.00000 0.00004 0.00004 -0.02966 D73 2.87488 0.00002 0.00000 0.00005 0.00005 2.87493 D74 -0.26704 0.00002 0.00000 0.00003 0.00003 -0.26700 D75 -0.27888 0.00003 0.00000 0.00006 0.00006 -0.27882 D76 2.86239 0.00002 0.00000 0.00005 0.00005 2.86244 D77 3.12884 -0.00000 0.00000 -0.00001 -0.00001 3.12883 D78 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D79 -0.01243 0.00000 0.00000 0.00001 0.00001 -0.01243 D80 3.10757 0.00001 0.00000 0.00001 0.00001 3.10758 D81 -3.13231 0.00001 0.00000 0.00002 0.00002 -3.13229 D82 0.00345 -0.00000 0.00000 -0.00001 -0.00001 0.00344 D83 0.00897 0.00000 0.00000 0.00001 0.00001 0.00898 D84 -3.13846 -0.00001 0.00000 -0.00002 -0.00002 -3.13848 D85 0.00679 -0.00001 0.00000 -0.00001 -0.00001 0.00677 D86 3.13816 -0.00000 0.00000 -0.00001 -0.00001 3.13815 D87 -3.11345 -0.00001 0.00000 -0.00002 -0.00002 -3.11348 D88 0.01792 -0.00001 0.00000 -0.00002 -0.00002 0.01790 D89 3.14137 -0.00000 0.00000 -0.00001 -0.00001 3.14137 D90 0.00248 0.00000 0.00000 0.00001 0.00001 0.00249 D91 0.00992 -0.00001 0.00000 -0.00001 -0.00001 0.00991 D92 -3.12897 -0.00000 0.00000 -0.00000 -0.00000 -3.12897 D93 3.13841 0.00001 0.00000 0.00002 0.00002 3.13843 D94 -0.00100 0.00000 0.00000 0.00001 0.00001 -0.00099 D95 -0.00589 0.00000 0.00000 0.00001 0.00001 -0.00588 D96 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D97 0.00009 -0.00001 0.00000 -0.00002 -0.00002 0.00007 D98 -3.13563 0.00001 0.00000 0.00001 0.00001 -3.13561 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D100 0.00376 0.00001 0.00000 0.00002 0.00002 0.00379 D101 -3.10703 -0.00002 0.00000 -0.00005 -0.00005 -3.10707 D102 0.02216 -0.00002 0.00000 -0.00004 -0.00004 0.02212 D103 -0.00060 -0.00001 0.00000 -0.00003 -0.00003 -0.00063 D104 3.12858 -0.00001 0.00000 -0.00002 -0.00002 3.12856 D105 -0.02739 0.00002 0.00000 0.00005 0.00005 -0.02734 D106 3.10441 0.00002 0.00000 0.00004 0.00004 3.10445 D107 -3.13316 0.00002 0.00000 0.00004 0.00004 -3.13312 D108 -0.00136 0.00001 0.00000 0.00003 0.00003 -0.00134 D109 -3.14139 0.00001 0.00000 0.00002 0.00002 -3.14138 D110 0.00219 0.00001 0.00000 0.00002 0.00002 0.00220 D111 0.01268 0.00000 0.00000 0.00001 0.00001 0.01269 D112 -3.12693 0.00000 0.00000 0.00001 0.00001 -3.12692 D113 -3.14137 0.00000 0.00000 0.00001 0.00001 -3.14136 D114 -0.00215 0.00001 0.00000 0.00002 0.00002 -0.00213 D115 -0.00177 0.00000 0.00000 0.00001 0.00001 -0.00176 D116 3.13745 0.00001 0.00000 0.00002 0.00002 3.13747 D117 -0.00019 -0.00001 0.00000 -0.00001 -0.00001 -0.00020 D118 3.14142 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D119 -3.13936 -0.00001 0.00000 -0.00003 -0.00003 -3.13939 D120 0.00225 -0.00001 0.00000 -0.00002 -0.00002 0.00223 D121 3.13374 -0.00001 0.00000 -0.00001 -0.00001 3.13372 D122 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00177 D123 -0.00787 -0.00001 0.00000 -0.00002 -0.00002 -0.00789 D124 -3.13984 -0.00000 0.00000 -0.00001 -0.00001 -3.13984 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032679 0.000006 NO RMS Displacement 0.003123 0.000004 NO Predicted change in Energy=-5.652405D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.011688 7.924034 6.659991 2 9 0 -2.052703 10.789574 2.833078 3 9 0 2.377264 9.531125 -0.064373 4 8 0 1.079950 8.397090 4.427080 5 7 0 1.116437 11.145682 5.107055 6 7 0 2.108709 10.852644 5.991079 7 7 0 2.786506 12.452743 4.525041 8 7 0 -0.511600 7.354336 6.481558 9 7 0 3.780819 4.328804 12.020148 10 6 0 3.079885 11.664511 5.599652 11 6 0 1.546982 12.092578 4.239893 12 6 0 -0.121839 10.396345 5.120357 13 6 0 -0.070793 9.166047 4.160997 14 6 0 -1.365573 8.291854 4.345695 15 6 0 -1.340419 7.063060 3.416813 16 6 0 -1.495672 7.843595 5.779340 17 6 0 -2.216789 7.248808 8.040203 18 6 0 -0.890295 7.017076 7.770434 19 6 0 3.002628 4.783774 11.310472 20 6 0 0.108817 6.452948 8.693117 21 6 0 -0.126897 6.390505 10.077486 22 6 0 0.815110 5.843109 10.937075 23 6 0 2.027918 5.349185 10.426235 24 6 0 2.278097 5.416866 9.045763 25 6 0 1.327331 5.962843 8.193244 26 6 0 0.043313 9.656624 2.718173 27 6 0 1.171381 9.352226 1.950555 28 6 0 1.279467 9.839844 0.653828 29 6 0 0.299221 10.634975 0.072390 30 6 0 -0.831251 10.946761 0.827191 31 6 0 -0.936212 10.455920 2.120741 32 1 0 4.032010 11.694669 6.110914 33 1 0 0.930883 12.474836 3.438425 34 1 0 0.969843 8.016572 5.318156 35 1 0 -2.230249 8.912297 4.098061 36 1 0 -2.762782 7.041105 8.948342 37 1 0 -1.046306 6.791049 10.491538 38 1 0 0.625869 5.802077 12.004195 39 1 0 3.214934 5.039263 8.650765 40 1 0 1.518859 6.009577 7.127800 41 1 0 1.961395 8.747204 2.374057 42 1 0 0.425940 10.997124 -0.941061 43 1 0 -1.630599 11.562337 0.430826 44 1 0 -0.947336 11.055093 4.846191 45 1 0 -0.265560 10.058160 6.146810 46 1 0 -0.443584 6.471960 3.611816 47 1 0 -2.221661 6.437625 3.582643 48 1 0 -1.329120 7.376575 2.370166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876088 0.000000 3 F 8.765878 5.440912 0.000000 4 O 4.685208 4.251863 4.810635 0.000000 5 N 5.461871 3.916789 5.562387 2.831688 0.000000 6 N 5.936553 5.224394 6.203791 3.087747 1.360872 7 N 7.660696 5.389510 5.455828 4.401165 2.199154 8 N 2.570377 5.242830 7.478847 2.800223 4.349030 9 N 9.369904 12.655978 13.231393 9.027753 10.067751 10 C 7.226530 5.896008 6.093127 4.006333 2.089728 11 C 6.634388 4.078564 5.077117 3.729583 1.354234 12 C 4.102929 3.019026 5.820271 2.433506 1.447415 13 C 4.054187 2.885685 4.896940 1.409363 2.494693 14 C 2.863731 2.999794 5.915515 2.449138 3.858027 15 C 3.748682 3.838619 5.659608 2.942526 5.055775 16 C 1.755084 4.203515 7.210851 2.961215 4.263667 17 C 1.729965 6.299055 9.591582 5.024112 5.907569 18 C 2.560462 6.321425 8.853338 4.118777 5.307160 19 C 8.225582 11.553883 12.341617 8.008360 9.083719 20 C 4.004403 7.603852 9.555871 4.787679 5.991402 21 C 4.727896 8.691489 10.908328 6.116368 6.990191 22 C 6.104759 9.917996 11.707846 6.998071 7.886521 23 C 6.797947 10.193397 11.298829 6.795457 7.919839 24 C 6.321363 9.285434 9.996577 5.625792 7.048561 25 C 5.002422 7.965761 9.056668 4.491186 6.035798 26 C 5.279473 2.385386 3.633956 2.362500 3.012581 27 C 6.458838 3.638617 2.355014 2.655903 3.630840 28 C 7.626161 4.093223 1.347694 4.044598 4.643600 29 C 7.855432 3.629993 2.357001 4.957922 5.126063 30 C 6.921903 2.353770 3.618492 4.807568 4.706410 31 C 5.596681 1.365760 4.075426 3.690920 3.688795 32 H 8.008299 6.970448 6.749317 4.735397 3.132042 33 H 6.828774 3.479704 4.798650 4.198532 2.141357 34 H 4.202580 4.795929 5.765962 0.975158 3.139647 35 H 2.854960 2.270655 6.240031 3.366171 4.148058 36 H 2.465374 7.207752 10.670020 6.086633 6.830182 37 H 4.452767 8.697876 11.430490 6.624046 7.254856 38 H 6.804046 10.777721 12.752393 8.022030 8.738725 39 H 7.145342 9.729315 9.840333 5.802816 7.365455 40 H 4.940632 7.351807 8.053913 3.631356 5.533979 41 H 6.616524 4.527136 2.594884 2.261510 3.733085 42 H 8.890284 4.520052 2.593338 6.000403 6.089217 43 H 7.344872 2.558544 4.520400 5.773726 5.439387 44 H 4.165927 2.311918 6.122833 3.369053 2.082166 45 H 3.515547 3.835319 6.770604 2.743542 2.042965 46 H 4.242057 4.673060 5.552481 2.586877 5.149085 47 H 3.507653 4.419260 6.634801 3.931057 5.969299 48 H 4.640404 3.519435 4.930147 3.328057 5.260939 6 7 8 9 10 6 N 0.000000 7 N 2.273542 0.000000 8 N 4.398266 6.379593 0.000000 9 N 9.039143 11.097913 7.632476 0.000000 10 C 1.324963 1.364614 5.679272 9.773775 0.000000 11 C 2.218023 1.321911 5.631497 11.215997 2.093317 12 C 2.437561 3.611321 3.355384 9.982630 3.476924 13 C 3.308176 4.370246 2.976845 10.000004 4.270693 14 C 4.619043 5.880894 2.483972 10.054269 5.719206 15 C 5.734480 6.878107 3.188172 10.378854 6.743680 16 C 4.700082 6.415182 1.304179 8.896224 5.963842 17 C 5.991366 8.029338 2.312614 7.767734 7.315017 18 C 5.183793 7.321060 1.385047 6.863394 6.486391 19 C 8.119495 10.242161 6.501999 1.147266 8.942257 20 C 5.536958 7.780773 2.467471 5.391170 6.749604 21 C 6.450375 8.721713 3.742682 4.826467 7.625587 22 C 7.157634 9.417422 4.888313 3.501656 8.216204 23 C 7.068606 9.266072 5.101986 2.579611 8.017847 24 C 6.237585 8.378483 4.255743 3.505569 7.179945 25 C 5.419431 7.596296 2.871897 4.830619 6.504397 26 C 4.050707 4.313717 4.446518 11.352592 4.642768 27 C 4.410858 4.341637 5.230103 11.551651 4.722813 28 C 5.495420 4.907616 6.583927 12.877171 5.570645 29 C 6.192940 5.414515 7.245513 13.951281 6.272373 30 C 5.942891 5.387972 6.706680 13.796768 6.211967 31 C 4.940490 4.860719 5.368132 12.561456 5.449087 32 H 2.102963 2.154287 6.294462 9.446592 1.081130 33 H 3.245739 2.150479 6.128698 12.170700 3.153687 34 H 3.129400 4.858900 1.996681 8.149719 4.223621 35 H 5.116152 6.155071 3.325967 10.949923 6.166602 36 H 6.855995 8.924462 3.354246 7.720834 8.168621 37 H 6.834091 9.074377 4.084501 5.630313 8.044043 38 H 7.991534 10.239017 5.848322 3.482024 9.022666 39 H 6.487917 8.494989 4.894086 3.489659 7.295302 40 H 5.009526 7.063687 2.519676 5.645930 6.062203 41 H 4.187770 4.363319 4.992729 10.764740 4.490675 42 H 7.134924 6.129386 8.321307 14.957093 7.090117 43 H 6.738137 6.088205 7.454581 14.694210 6.993987 44 H 3.269734 3.999767 4.069384 10.911648 4.142173 45 H 2.508507 4.204672 2.735554 9.148486 3.751232 46 H 5.600489 6.858369 3.003103 9.650841 6.582470 47 H 6.636645 7.883622 3.488320 10.567326 7.713304 48 H 6.083809 6.881086 4.191942 11.336778 6.946603 11 12 13 14 15 11 C 0.000000 12 C 2.537200 0.000000 13 C 3.344847 1.560964 0.000000 14 C 4.789538 2.564343 1.573144 0.000000 15 C 5.857524 3.936723 2.566771 1.540581 0.000000 16 C 5.448073 2.972913 2.529465 1.507713 2.492964 17 C 7.215984 4.777165 4.830046 3.932162 4.709380 18 C 6.645732 4.362670 4.279917 3.685076 4.377070 19 C 10.272808 8.920804 8.931137 8.938451 9.293387 20 C 7.328366 5.326180 5.285194 4.945248 5.505625 21 C 8.330246 6.373374 6.535413 6.164647 6.803641 22 C 9.189328 7.446075 7.598814 7.361930 7.917634 23 C 9.163813 7.632013 7.630612 7.559633 7.963358 24 C 8.258090 6.779655 6.590492 6.605492 6.891204 25 C 7.297320 5.585577 5.336130 5.242104 5.580471 26 C 3.241994 2.518919 1.528211 2.548801 3.021488 27 C 3.590498 3.579141 2.542384 3.646536 3.701261 28 C 4.243376 4.714152 3.818041 4.798165 4.712580 29 C 4.587984 5.071116 4.360204 5.150039 5.160636 30 C 4.314560 4.386057 3.855321 4.440034 4.695585 31 C 3.651809 3.108770 2.564248 3.133361 3.654406 32 H 3.135987 4.463329 5.198952 6.620351 7.587686 33 H 1.080764 2.873542 3.531791 4.857385 5.869122 34 H 4.255533 2.625683 1.934743 2.544725 3.140318 35 H 4.939815 2.773605 2.175224 1.092674 2.162307 36 H 8.140082 5.734605 5.889046 4.970003 5.711516 37 H 8.597349 6.534706 6.831397 6.334487 7.086059 38 H 10.035100 8.309849 8.562557 8.295629 8.899410 39 H 8.484522 7.231608 6.927075 7.077713 7.227811 40 H 6.733773 5.095630 4.614349 4.611815 4.801741 41 H 3.852870 3.821216 2.738316 3.894023 3.850410 42 H 5.412859 6.115700 5.443398 6.203047 6.130901 43 H 4.988704 5.062371 4.699934 5.108081 5.407755 44 H 2.768681 1.091128 2.192330 2.839173 4.258399 45 H 3.325732 1.090243 2.185692 2.752068 4.192711 46 H 5.995680 4.216635 2.774650 2.168100 1.091668 47 H 6.827382 4.737646 3.522076 2.180207 1.093278 48 H 5.831683 4.259119 2.827132 2.177563 1.092653 16 17 18 19 20 16 C 0.000000 17 C 2.446484 0.000000 18 C 2.239212 1.373340 0.000000 19 C 7.758262 6.634257 5.716148 0.000000 20 C 3.605327 2.543253 1.472348 4.243916 0.000000 21 C 4.739101 3.042180 2.509553 3.727702 1.405680 22 C 5.995323 4.422700 3.783414 2.459034 2.430247 23 C 6.342824 5.226783 4.283820 1.432348 2.811573 24 C 5.549763 4.956932 3.771717 2.460620 2.429733 25 C 4.163353 3.773317 2.491595 3.730138 1.405295 26 C 3.876376 6.263357 5.776173 10.311634 6.779955 27 C 4.903951 7.279278 6.601093 10.575077 7.415997 28 C 6.160947 8.572969 7.957510 11.920452 8.801798 29 C 6.601722 9.015680 8.588599 12.955286 9.583452 30 C 5.881740 8.223266 7.978379 12.750694 9.107737 31 C 4.530185 6.853136 6.614135 11.495166 7.766080 32 H 6.745071 7.907928 6.990205 8.709505 7.038100 33 H 5.728564 7.641699 7.202092 11.198825 8.034347 34 H 2.514235 4.260708 3.236167 7.105705 3.817939 35 H 2.123305 4.278769 4.344383 9.820721 5.712633 36 H 3.506014 1.079799 2.212296 6.626851 2.942303 37 H 4.849185 2.754745 2.734929 4.592784 2.164009 38 H 6.886041 5.087925 4.658295 2.677158 3.413827 39 H 6.188633 5.895634 4.641081 2.680371 3.412955 40 H 3.777481 4.040203 2.689248 4.604227 2.152909 41 H 4.935967 7.197751 6.344002 9.831197 6.973247 42 H 7.668189 10.084492 9.667647 13.976590 10.656805 43 H 6.515661 8.766570 8.664715 13.630201 9.868986 44 H 3.388976 5.128452 4.985983 9.834560 6.090487 45 H 2.559787 3.909564 3.503518 8.072397 4.429604 46 H 2.772441 4.833049 4.217915 8.602072 5.111275 47 H 2.707266 4.530771 4.432369 9.473529 5.616788 48 H 3.445042 5.740523 5.429982 10.267216 6.549845 21 22 23 24 25 21 C 0.000000 22 C 1.387772 0.000000 23 C 2.418512 1.405640 0.000000 24 C 2.792207 2.428802 1.404590 0.000000 25 C 2.418273 2.793800 2.419432 1.388825 0.000000 26 C 8.053322 9.093345 9.050244 7.937771 6.728233 27 C 8.746676 9.653931 9.412500 8.188643 7.105168 28 C 10.133169 11.042404 10.780823 9.538583 8.477984 29 C 10.876537 11.885686 11.752876 10.567216 9.425185 30 C 10.335547 11.444104 11.473855 10.382327 9.151920 31 C 8.971754 10.103113 10.190488 9.147665 7.885852 32 H 7.820764 8.238994 7.931175 7.148452 6.671223 33 H 9.067255 10.011142 10.040313 9.114394 8.072889 34 H 5.147636 6.026619 5.858921 4.729171 3.551300 35 H 6.821807 8.091121 8.418643 7.551357 6.174640 36 H 2.940432 4.265157 5.291273 5.296991 4.296726 37 H 1.084983 2.135875 3.396188 3.876893 3.406205 38 H 2.150608 1.084546 2.158891 3.410361 3.878304 39 H 3.876754 3.410651 2.158090 1.084560 2.150667 40 H 3.399157 3.877313 3.402196 2.146237 1.083530 41 H 8.322128 9.114440 8.740053 7.463452 6.482101 42 H 11.955540 12.953974 12.793786 11.589065 10.468620 43 H 11.048394 12.209518 12.324618 11.281040 10.017925 44 H 7.056766 8.207914 8.517418 7.734948 6.504451 45 H 5.377837 6.471564 6.763724 6.034545 4.847352 46 H 6.473933 7.459168 7.335207 6.168351 4.938099 47 H 6.824459 7.978916 8.128861 7.150906 5.837671 48 H 7.862599 8.963324 8.959926 7.836841 6.554663 26 27 28 29 30 26 C 0.000000 27 C 1.398010 0.000000 28 C 2.413123 1.389587 0.000000 29 C 2.832460 2.435901 1.389671 0.000000 30 C 2.450536 2.795536 2.389654 1.394598 0.000000 31 C 1.398309 2.385174 2.727749 2.398771 1.387521 32 H 5.619077 5.565863 6.387226 7.177775 7.220001 33 H 3.041194 3.467317 3.849503 3.887708 3.501238 34 H 3.210629 3.628406 5.017583 5.901172 5.656740 35 H 2.761739 4.046778 5.004117 5.056863 4.098149 36 H 7.316429 8.353919 9.642182 10.053572 9.216185 37 H 8.356075 9.188371 10.558641 11.186817 10.522157 38 H 10.071103 10.675994 12.064891 12.877562 12.390173 39 H 8.159341 8.226213 9.525892 10.649033 10.605586 40 H 5.909568 6.172351 7.525992 8.524121 8.342450 41 H 2.150464 1.081447 2.148971 3.409425 3.876818 42 H 3.915780 3.409224 2.147435 1.083647 2.170203 43 H 3.415506 3.878822 3.388982 2.170872 1.083973 44 H 2.732318 3.971577 4.900141 4.951725 4.022135 45 H 3.465860 4.491292 5.710308 6.127828 5.422911 46 H 3.343315 3.696463 4.802212 5.514526 5.284720 47 H 4.029811 4.761444 5.693061 6.024490 5.464253 48 H 2.683898 3.214308 3.977214 4.306790 3.921080 31 32 33 34 35 31 C 0.000000 32 H 6.491472 0.000000 33 H 3.049320 4.167475 0.000000 34 H 4.450497 4.851158 4.838494 0.000000 35 H 2.822604 7.142063 4.808280 3.539992 0.000000 36 H 7.849424 8.710675 8.574835 5.297385 5.225915 37 H 9.138580 8.308107 9.271522 5.686005 6.839442 38 H 11.035444 9.003066 10.862374 7.051626 8.963138 39 H 9.445285 7.170278 9.363393 5.001109 8.085637 40 H 7.132179 6.298433 7.467046 2.757582 5.626803 41 H 3.373426 5.190289 4.011243 3.191350 4.535342 42 H 3.394553 7.951143 4.649569 6.953942 6.065854 43 H 2.135918 8.021599 4.054564 6.574248 4.564088 44 H 2.790557 5.177110 2.743207 3.623663 2.607132 45 H 4.100880 4.598756 3.821930 2.526058 3.061108 46 H 4.282280 7.318000 6.160661 2.700962 3.063307 47 H 4.465001 8.552022 6.812287 3.961159 2.527792 48 H 3.114314 7.834593 5.678121 3.792819 2.481148 36 37 38 39 40 36 H 0.000000 37 H 2.321696 0.000000 38 H 4.728254 2.462187 0.000000 39 H 6.311023 4.961387 4.304722 0.000000 40 H 4.765593 4.301802 4.961826 2.477419 0.000000 41 H 8.273443 8.875038 10.158591 7.397111 5.503500 42 H 11.118378 12.270407 13.950202 11.630895 9.548644 43 H 9.709349 11.150090 13.123076 11.558420 9.252118 44 H 6.019601 7.075437 9.016994 8.245573 6.061772 45 H 4.815322 5.491834 7.295057 6.600982 4.531834 46 H 5.846462 6.913441 8.486725 6.389709 4.053038 47 H 5.426576 7.017065 8.912626 7.562926 5.171349 48 H 6.740945 8.147362 9.955680 8.096752 5.710933 41 42 43 44 45 41 H 0.000000 42 H 4.290661 0.000000 43 H 4.960196 2.535921 0.000000 44 H 4.460775 5.948238 4.496620 0.000000 45 H 4.572920 7.183156 6.066164 1.774909 0.000000 46 H 3.534502 6.477798 6.118794 4.773107 4.395306 47 H 4.928772 6.947137 6.045327 4.953935 4.848666 48 H 3.564566 5.210838 4.623043 4.450613 4.752379 46 47 48 46 H 0.000000 47 H 1.778648 0.000000 48 H 1.773189 1.774361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320810 0.0727675 0.0651053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8710308021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8123907718 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000545 0.000227 -0.000343 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120045 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005432 -0.000014995 -0.000028733 2 9 0.000012032 0.000020542 0.000004692 3 9 0.000005046 -0.000001272 -0.000003604 4 8 0.000038013 0.000070720 0.000036105 5 7 -0.000041772 0.000080716 0.000041070 6 7 0.000016449 -0.000024551 -0.000031435 7 7 0.000007734 -0.000002075 -0.000005735 8 7 0.000000485 0.000025878 0.000007772 9 7 0.027138599 -0.015861782 0.024744748 10 6 -0.000002577 -0.000000413 -0.000000589 11 6 -0.000001442 -0.000009680 -0.000000629 12 6 -0.000005031 -0.000032374 -0.000005935 13 6 -0.000003100 -0.000057191 -0.000008485 14 6 -0.000023915 -0.000013255 0.000017724 15 6 -0.000011182 0.000002356 0.000003704 16 6 -0.000034449 0.000016831 0.000001110 17 6 0.000020932 -0.000023803 -0.000012869 18 6 -0.000042093 -0.000012250 -0.000010933 19 6 -0.026545761 0.015527646 -0.024206176 20 6 0.000081544 -0.000028544 0.000070979 21 6 -0.000063152 0.000035845 -0.000130050 22 6 0.000403831 -0.000162034 -0.000155298 23 6 -0.000770824 0.000430654 -0.000703393 24 6 -0.000082457 -0.000047448 0.000457017 25 6 -0.000101258 0.000106209 -0.000034656 26 6 0.000013715 0.000013688 0.000005844 27 6 -0.000004307 -0.000006059 -0.000001785 28 6 -0.000010678 -0.000009787 -0.000001631 29 6 0.000014154 0.000024451 0.000009709 30 6 -0.000004715 -0.000006611 -0.000001297 31 6 -0.000003462 -0.000006426 -0.000001950 32 1 0.000001161 -0.000001950 -0.000002147 33 1 -0.000002574 0.000007341 0.000005575 34 1 -0.000042247 -0.000068767 -0.000020774 35 1 0.000024899 0.000022368 -0.000027049 36 1 0.000010441 0.000033397 0.000009607 37 1 -0.000015672 -0.000007238 -0.000010793 38 1 -0.000007204 0.000003096 0.000018085 39 1 0.000016509 -0.000001523 -0.000009975 40 1 -0.000016679 -0.000008976 -0.000006800 41 1 0.000009252 0.000016746 0.000007549 42 1 -0.000009715 -0.000019114 -0.000008369 43 1 0.000001178 0.000001012 -0.000000638 44 1 -0.000008371 -0.000017125 -0.000013552 45 1 0.000033401 0.000008971 0.000006263 46 1 0.000005886 0.000004651 -0.000007915 47 1 0.000006918 -0.000005776 0.000008809 48 1 -0.000002111 -0.000002101 -0.000003166 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138599 RMS 0.004665133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040005110 RMS 0.002481863 Search for a local minimum. Step number 118 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311916 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31663 -0.00002 0.00000 -0.00002 -0.00002 3.31661 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58091 -0.00000 0.00000 -0.00000 -0.00000 2.58091 R4 2.54677 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66331 -0.00000 0.00000 -0.00000 -0.00000 2.66331 R6 1.84278 0.00001 0.00000 0.00002 0.00002 1.84280 R7 2.57167 -0.00000 0.00000 -0.00000 -0.00000 2.57167 R8 2.55913 -0.00000 0.00000 -0.00000 -0.00000 2.55913 R9 2.73522 0.00001 0.00000 0.00001 0.00001 2.73523 R10 2.50382 0.00000 0.00000 0.00000 0.00000 2.50382 R11 2.57875 -0.00000 0.00000 -0.00000 -0.00000 2.57874 R12 2.49805 0.00000 0.00000 0.00000 0.00000 2.49805 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46455 R14 2.61736 0.00000 0.00000 0.00001 0.00001 2.61737 R15 2.16802 0.04001 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94979 0.00000 0.00000 0.00000 0.00000 2.94979 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06026 R21 2.97281 -0.00000 0.00000 -0.00000 -0.00000 2.97281 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91128 -0.00000 0.00000 -0.00000 -0.00000 2.91127 R24 2.84916 -0.00000 0.00000 -0.00000 -0.00000 2.84916 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R27 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06600 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06482 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59522 R30 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78234 0.00005 0.00000 0.00007 0.00007 2.78240 R32 2.70675 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65635 -0.00012 0.00000 -0.00014 -0.00014 2.65621 R34 2.65562 -0.00011 0.00000 -0.00014 -0.00014 2.65548 R35 2.62251 0.00012 0.00000 0.00015 0.00015 2.62266 R36 2.05032 0.00001 0.00000 0.00001 0.00001 2.05033 R37 2.65627 -0.00034 0.00000 -0.00042 -0.00042 2.65585 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65429 -0.00034 0.00000 -0.00043 -0.00043 2.65386 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R43 2.64186 -0.00000 0.00000 -0.00000 -0.00000 2.64186 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63541 0.00000 0.00000 0.00000 0.00000 2.63541 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55633 A2 1.86840 -0.00001 0.00000 -0.00001 -0.00001 1.86839 A3 1.91209 -0.00000 0.00000 -0.00000 -0.00000 1.91209 A4 2.10173 0.00000 0.00000 0.00001 0.00001 2.10174 A5 2.26511 -0.00000 0.00000 -0.00001 -0.00001 2.26511 A6 1.78298 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78655 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.96719 0.00001 0.00000 0.00002 0.00002 1.96720 A9 2.01418 0.00000 0.00000 0.00000 0.00000 2.01418 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14793 -0.00000 0.00000 -0.00000 -0.00000 2.14793 A12 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21196 -0.00000 0.00000 -0.00000 -0.00000 2.21196 A15 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A16 1.90961 -0.00001 0.00000 -0.00001 -0.00001 1.90961 A17 1.85669 0.00000 0.00000 0.00000 0.00000 1.85670 A18 1.92426 -0.00000 0.00000 -0.00000 -0.00000 1.92426 A19 1.91608 -0.00000 0.00000 -0.00000 -0.00000 1.91608 A20 1.90086 0.00001 0.00000 0.00001 0.00001 1.90087 A21 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A22 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A23 1.86756 0.00000 0.00000 0.00000 0.00000 1.86757 A24 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A25 1.90677 0.00000 0.00000 0.00000 0.00000 1.90677 A26 1.92910 -0.00000 0.00000 -0.00000 -0.00000 1.92910 A27 1.93800 0.00000 0.00000 0.00000 0.00000 1.93800 A28 1.92610 -0.00001 0.00000 -0.00001 -0.00001 1.92609 A29 1.88512 -0.00001 0.00000 -0.00001 -0.00001 1.88511 A30 1.91515 0.00000 0.00000 0.00001 0.00001 1.91516 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90623 A32 1.89234 0.00001 0.00000 0.00001 0.00001 1.89235 A33 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A34 1.93016 -0.00000 0.00000 -0.00000 -0.00000 1.93016 A35 1.92716 0.00000 0.00000 0.00001 0.00001 1.92716 A36 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A37 1.89439 -0.00000 0.00000 -0.00001 -0.00001 1.89438 A38 1.89418 0.00000 0.00000 0.00000 0.00000 1.89418 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13890 0.00001 0.00000 0.00002 0.00002 2.13891 A41 2.16326 -0.00001 0.00000 -0.00001 -0.00001 2.16325 A42 1.93152 0.00001 0.00000 0.00002 0.00002 1.93154 A43 2.11033 -0.00001 0.00000 -0.00001 -0.00001 2.11032 A44 2.24100 -0.00001 0.00000 -0.00001 -0.00001 2.24099 A45 1.98865 -0.00002 0.00000 -0.00002 -0.00002 1.98862 A46 2.08394 0.00001 0.00000 0.00001 0.00001 2.08395 A47 2.21054 0.00001 0.00000 0.00001 0.00001 2.21055 A48 2.11812 0.00004 0.00000 0.00004 0.00004 2.11816 A49 2.09336 0.00004 0.00000 0.00005 0.00005 2.09341 A50 2.07170 -0.00007 0.00000 -0.00009 -0.00009 2.07161 A51 2.11030 -0.00002 0.00000 -0.00003 -0.00003 2.11027 A52 2.09617 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A53 2.07652 0.00002 0.00000 0.00003 0.00003 2.07655 A54 2.09344 0.00007 0.00000 0.00009 0.00009 2.09352 A55 2.10126 -0.00004 0.00000 -0.00005 -0.00005 2.10121 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09613 0.00001 0.00000 0.00001 0.00001 2.09614 A58 2.09965 0.00001 0.00000 0.00001 0.00001 2.09966 A59 2.08740 -0.00002 0.00000 -0.00002 -0.00002 2.08738 A60 2.09475 0.00007 0.00000 0.00009 0.00009 2.09484 A61 2.08866 -0.00003 0.00000 -0.00004 -0.00004 2.08862 A62 2.09977 -0.00004 0.00000 -0.00005 -0.00005 2.09972 A63 2.10871 -0.00002 0.00000 -0.00003 -0.00003 2.10869 A64 2.08059 -0.00000 0.00000 -0.00000 -0.00000 2.08059 A65 2.09387 0.00002 0.00000 0.00003 0.00003 2.09390 A66 2.10453 -0.00000 0.00000 -0.00001 -0.00001 2.10453 A67 2.13480 0.00001 0.00000 0.00001 0.00001 2.13481 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A71 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A80 2.07831 0.00000 0.00000 0.00000 0.00000 2.07831 A81 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A82 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05066 A83 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A84 3.13963 0.00001 0.00000 0.00001 0.00001 3.13964 A85 3.14460 -0.00001 0.00000 -0.00001 -0.00001 3.14459 D1 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D2 3.13321 0.00000 0.00000 0.00001 0.00001 3.13322 D3 0.00770 -0.00001 0.00000 -0.00001 -0.00001 0.00770 D4 -3.10826 -0.00002 0.00000 -0.00003 -0.00003 -3.10828 D5 1.16158 0.00005 0.00000 0.00006 0.00006 1.16164 D6 -0.95400 0.00005 0.00000 0.00006 0.00006 -0.95394 D7 -3.05300 0.00005 0.00000 0.00006 0.00006 -3.05293 D8 0.01079 0.00000 0.00000 0.00000 0.00000 0.01079 D9 3.06279 -0.00002 0.00000 -0.00002 -0.00002 3.06277 D10 -0.01316 -0.00000 0.00000 -0.00000 -0.00000 -0.01316 D11 3.12855 -0.00000 0.00000 -0.00000 -0.00000 3.12855 D12 -3.05419 0.00002 0.00000 0.00003 0.00003 -3.05416 D13 0.08752 0.00002 0.00000 0.00003 0.00003 0.08755 D14 -1.59093 0.00003 0.00000 0.00004 0.00004 -1.59089 D15 2.55327 0.00004 0.00000 0.00005 0.00005 2.55332 D16 0.50248 0.00003 0.00000 0.00004 0.00004 0.50252 D17 1.44073 0.00001 0.00000 0.00001 0.00001 1.44074 D18 -0.69825 0.00001 0.00000 0.00002 0.00002 -0.69823 D19 -2.74904 0.00000 0.00000 0.00001 0.00001 -2.74903 D20 -0.00540 -0.00000 0.00000 -0.00000 -0.00000 -0.00540 D21 3.12876 0.00000 0.00000 0.00000 0.00000 3.12877 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13616 -0.00000 0.00000 -0.00000 -0.00000 -3.13616 D24 0.00905 0.00000 0.00000 0.00000 0.00000 0.00905 D25 -3.13266 0.00000 0.00000 0.00000 0.00000 -3.13266 D26 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D27 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D28 0.01304 -0.00001 0.00000 -0.00001 -0.00001 0.01303 D29 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D30 0.90004 0.00003 0.00000 0.00003 0.00003 0.90008 D31 3.02056 0.00003 0.00000 0.00003 0.00003 3.02060 D32 -1.14425 0.00002 0.00000 0.00003 0.00003 -1.14422 D33 3.03067 0.00002 0.00000 0.00002 0.00002 3.03070 D34 -1.13199 0.00002 0.00000 0.00002 0.00002 -1.13197 D35 0.98638 0.00001 0.00000 0.00002 0.00002 0.98640 D36 -1.15830 0.00003 0.00000 0.00003 0.00003 -1.15826 D37 0.96223 0.00003 0.00000 0.00003 0.00003 0.96226 D38 3.08059 0.00002 0.00000 0.00003 0.00003 3.08062 D39 -1.01872 0.00001 0.00000 0.00001 0.00001 -1.01871 D40 1.10894 0.00001 0.00000 0.00001 0.00001 1.10895 D41 -3.10840 0.00001 0.00000 0.00001 0.00001 -3.10839 D42 -3.13543 0.00001 0.00000 0.00001 0.00001 -3.13542 D43 -1.00778 0.00001 0.00000 0.00001 0.00001 -1.00776 D44 1.05808 0.00001 0.00000 0.00002 0.00002 1.05809 D45 1.04284 0.00001 0.00000 0.00001 0.00001 1.04285 D46 -3.11269 0.00001 0.00000 0.00001 0.00001 -3.11268 D47 -1.04684 0.00001 0.00000 0.00001 0.00001 -1.04682 D48 -0.03590 0.00001 0.00000 0.00001 0.00001 -0.03588 D49 -3.14045 0.00000 0.00000 0.00001 0.00001 -3.14045 D50 2.04029 0.00001 0.00000 0.00002 0.00002 2.04031 D51 -1.06426 0.00001 0.00000 0.00001 0.00001 -1.06425 D52 -2.13215 0.00001 0.00000 0.00002 0.00002 -2.13213 D53 1.04648 0.00001 0.00000 0.00001 0.00001 1.04649 D54 0.99890 -0.00000 0.00000 -0.00001 -0.00001 0.99889 D55 3.09786 -0.00001 0.00000 -0.00001 -0.00001 3.09786 D56 -1.08854 -0.00000 0.00000 -0.00000 -0.00000 -1.08854 D57 -1.13513 -0.00000 0.00000 -0.00000 -0.00000 -1.13513 D58 0.96384 -0.00000 0.00000 -0.00000 -0.00000 0.96383 D59 3.06062 0.00000 0.00000 0.00000 0.00000 3.06062 D60 3.07593 -0.00001 0.00000 -0.00002 -0.00002 3.07592 D61 -1.10828 -0.00001 0.00000 -0.00002 -0.00002 -1.10830 D62 0.98850 -0.00001 0.00000 -0.00001 -0.00001 0.98849 D63 2.35334 0.00001 0.00000 0.00002 0.00002 2.35336 D64 -0.79687 0.00001 0.00000 0.00002 0.00002 -0.79685 D65 -1.78875 0.00001 0.00000 0.00001 0.00001 -1.78873 D66 1.34422 0.00001 0.00000 0.00002 0.00002 1.34424 D67 0.29192 0.00002 0.00000 0.00002 0.00002 0.29195 D68 -2.85829 0.00002 0.00000 0.00003 0.00003 -2.85827 D69 -0.01319 0.00001 0.00000 0.00001 0.00001 -0.01318 D70 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10034 0.00002 0.00000 0.00003 0.00003 3.10037 D72 -0.02966 0.00002 0.00000 0.00002 0.00002 -0.02965 D73 2.87493 0.00002 0.00000 0.00002 0.00002 2.87495 D74 -0.26700 0.00001 0.00000 0.00001 0.00001 -0.26699 D75 -0.27882 0.00002 0.00000 0.00003 0.00003 -0.27879 D76 2.86244 0.00002 0.00000 0.00002 0.00002 2.86246 D77 3.12883 -0.00000 0.00000 -0.00000 -0.00000 3.12883 D78 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D79 -0.01243 0.00000 0.00000 0.00000 0.00000 -0.01242 D80 3.10758 0.00001 0.00000 0.00001 0.00001 3.10759 D81 -3.13229 0.00001 0.00000 0.00001 0.00001 -3.13228 D82 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D83 0.00898 0.00000 0.00000 0.00000 0.00000 0.00898 D84 -3.13848 -0.00001 0.00000 -0.00001 -0.00001 -3.13849 D85 0.00677 -0.00000 0.00000 -0.00001 -0.00001 0.00677 D86 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D87 -3.11348 -0.00001 0.00000 -0.00001 -0.00001 -3.11349 D88 0.01790 -0.00001 0.00000 -0.00001 -0.00001 0.01789 D89 3.14137 -0.00000 0.00000 -0.00001 -0.00001 3.14136 D90 0.00249 0.00000 0.00000 0.00000 0.00000 0.00249 D91 0.00991 -0.00001 0.00000 -0.00001 -0.00001 0.00990 D92 -3.12897 -0.00000 0.00000 -0.00000 -0.00000 -3.12897 D93 3.13843 0.00001 0.00000 0.00001 0.00001 3.13844 D94 -0.00099 0.00000 0.00000 0.00001 0.00001 -0.00098 D95 -0.00588 0.00000 0.00000 0.00001 0.00001 -0.00588 D96 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D97 0.00007 -0.00001 0.00000 -0.00001 -0.00001 0.00006 D98 -3.13561 0.00001 0.00000 0.00001 0.00001 -3.13561 D99 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D100 0.00379 0.00001 0.00000 0.00001 0.00001 0.00380 D101 -3.10707 -0.00002 0.00000 -0.00003 -0.00003 -3.10710 D102 0.02212 -0.00002 0.00000 -0.00002 -0.00002 0.02210 D103 -0.00063 -0.00001 0.00000 -0.00002 -0.00002 -0.00065 D104 3.12856 -0.00001 0.00000 -0.00001 -0.00001 3.12855 D105 -0.02734 0.00002 0.00000 0.00003 0.00003 -0.02731 D106 3.10445 0.00002 0.00000 0.00002 0.00002 3.10447 D107 -3.13312 0.00002 0.00000 0.00002 0.00002 -3.13310 D108 -0.00134 0.00001 0.00000 0.00001 0.00001 -0.00132 D109 -3.14138 0.00001 0.00000 0.00001 0.00001 -3.14137 D110 0.00220 0.00001 0.00000 0.00001 0.00001 0.00221 D111 0.01269 0.00000 0.00000 0.00001 0.00001 0.01269 D112 -3.12692 0.00000 0.00000 0.00000 0.00000 -3.12691 D113 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D114 -0.00213 0.00001 0.00000 0.00001 0.00001 -0.00212 D115 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00175 D116 3.13747 0.00001 0.00000 0.00001 0.00001 3.13748 D117 -0.00020 -0.00001 0.00000 -0.00001 -0.00001 -0.00021 D118 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D119 -3.13939 -0.00001 0.00000 -0.00002 -0.00002 -3.13941 D120 0.00223 -0.00001 0.00000 -0.00001 -0.00001 0.00221 D121 3.13372 -0.00001 0.00000 -0.00001 -0.00001 3.13372 D122 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00177 D123 -0.00789 -0.00001 0.00000 -0.00001 -0.00001 -0.00790 D124 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032636 0.000006 NO RMS Displacement 0.003119 0.000004 NO Predicted change in Energy=-2.399607D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012248 7.924452 6.659354 2 9 0 -2.052742 10.790019 2.832537 3 9 0 2.377333 9.531157 -0.064575 4 8 0 1.079591 8.397250 4.426783 5 7 0 1.116205 11.145856 5.106760 6 7 0 2.108433 10.852734 5.990803 7 7 0 2.786379 12.452826 4.524827 8 7 0 -0.512179 7.354636 6.481122 9 7 0 3.798089 4.318204 12.036773 10 6 0 3.079673 11.664549 5.599427 11 6 0 1.546838 12.092745 4.239635 12 6 0 -0.122113 10.396580 5.119983 13 6 0 -0.071075 9.166291 4.160612 14 6 0 -1.365929 8.292186 4.345190 15 6 0 -1.340776 7.063394 3.416308 16 6 0 -1.496180 7.843941 5.778824 17 6 0 -2.217464 7.249193 8.039634 18 6 0 -0.890970 7.017390 7.769977 19 6 0 3.002012 4.783690 11.310678 20 6 0 0.108075 6.453209 8.692757 21 6 0 -0.127683 6.390735 10.077038 22 6 0 0.814353 5.843250 10.936667 23 6 0 2.026997 5.349361 10.426015 24 6 0 2.277234 5.417040 9.045785 25 6 0 1.326568 5.963076 8.193065 26 6 0 0.043182 9.656874 2.717800 27 6 0 1.171285 9.352386 1.950270 28 6 0 1.279505 9.839976 0.653545 29 6 0 0.299367 10.635178 0.072023 30 6 0 -0.831133 10.947068 0.826740 31 6 0 -0.936231 10.456251 2.120288 32 1 0 4.031786 11.694630 6.110717 33 1 0 0.930790 12.475060 3.438156 34 1 0 0.969346 8.016687 5.317832 35 1 0 -2.230535 8.912693 4.097474 36 1 0 -2.763528 7.041541 8.947740 37 1 0 -1.047104 6.791289 10.491065 38 1 0 0.625049 5.802204 12.003788 39 1 0 3.214108 5.039396 8.650881 40 1 0 1.518225 6.009786 7.127641 41 1 0 1.961221 8.747309 2.373840 42 1 0 0.426184 10.997293 -0.941427 43 1 0 -1.630400 11.562707 0.430308 44 1 0 -0.947554 11.055377 4.845769 45 1 0 -0.265910 10.058388 6.146422 46 1 0 -0.443996 6.472235 3.611386 47 1 0 -2.222072 6.438015 3.582064 48 1 0 -1.329365 7.376905 2.369659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876132 0.000000 3 F 8.765860 5.440915 0.000000 4 O 4.685195 4.251879 4.810632 0.000000 5 N 5.461878 3.916751 5.562410 2.831704 0.000000 6 N 5.936595 5.224362 6.203747 3.087730 1.360870 7 N 7.660708 5.389422 5.455830 4.401186 2.199159 8 N 2.570370 5.242840 7.478815 2.800194 4.349007 9 N 9.396933 12.682058 13.252776 9.052116 10.091304 10 C 7.226566 5.895945 6.093075 4.006328 2.089729 11 C 6.634378 4.078480 5.077172 3.729615 1.354234 12 C 4.102920 3.019029 5.820295 2.433503 1.447419 13 C 4.054180 2.885703 4.896941 1.409362 2.494696 14 C 2.863730 2.999834 5.915496 2.449135 3.858032 15 C 3.748678 3.838674 5.659570 2.942517 5.055778 16 C 1.755072 4.203540 7.210833 2.961209 4.263668 17 C 1.729979 6.299083 9.591545 5.024072 5.907545 18 C 2.560481 6.321453 8.853307 4.118746 5.307137 19 C 8.226209 11.554454 12.342004 8.008841 9.084163 20 C 4.004460 7.603896 9.555844 4.787658 5.991380 21 C 4.727956 8.691511 10.908239 6.116290 6.990143 22 C 6.104890 9.918049 11.707728 6.997990 7.886479 23 C 6.798001 10.193427 11.298789 6.795439 7.919808 24 C 6.321454 9.285583 9.996732 5.625938 7.048634 25 C 5.002458 7.965826 9.056707 4.491223 6.035788 26 C 5.279469 2.385389 3.633961 2.362503 3.012570 27 C 6.458825 3.638617 2.355018 2.655901 3.630840 28 C 7.626147 4.093221 1.347698 4.044595 4.643611 29 C 7.855429 3.629990 2.357003 4.957924 5.126071 30 C 6.921912 2.353766 3.618494 4.807572 4.706402 31 C 5.596693 1.365759 4.075430 3.690927 3.688776 32 H 8.008349 6.970385 6.749227 4.735378 3.132043 33 H 6.828741 3.479598 4.798768 4.198579 2.141356 34 H 4.202533 4.795944 5.765965 0.975167 3.139716 35 H 2.854983 2.270689 6.240000 3.366164 4.148053 36 H 2.465381 7.207775 10.669980 6.086589 6.830144 37 H 4.452847 8.697943 11.430450 6.624006 7.254853 38 H 6.804178 10.777788 12.752293 8.021962 8.738698 39 H 7.145434 9.729466 9.840492 5.802960 7.365517 40 H 4.940691 7.351895 8.053949 3.631394 5.533968 41 H 6.616503 4.527137 2.594887 2.261501 3.733086 42 H 8.890278 4.520049 2.593338 6.000404 6.089234 43 H 7.344891 2.558539 4.520401 5.773732 5.439376 44 H 4.165902 2.311917 6.122875 3.369051 2.082164 45 H 3.515558 3.835347 6.770612 2.743522 2.042970 46 H 4.242047 4.673107 5.552440 2.586865 5.149088 47 H 3.507647 4.419321 6.634759 3.931047 5.969302 48 H 4.640408 3.519499 4.930102 3.328052 5.260944 6 7 8 9 10 6 N 0.000000 7 N 2.273542 0.000000 8 N 4.398262 6.379587 0.000000 9 N 9.061389 11.118677 7.659216 0.000000 10 C 1.324963 1.364613 5.679272 9.794097 0.000000 11 C 2.218018 1.321913 5.631473 11.238638 2.093315 12 C 2.437568 3.611328 3.355335 10.007828 3.476930 13 C 3.308163 4.370242 2.976816 10.025382 4.270678 14 C 4.619051 5.880889 2.483968 10.080678 5.719206 15 C 5.734472 6.878096 3.188179 10.404635 6.743664 16 C 4.700106 6.415188 1.304186 8.923118 5.963862 17 C 5.991377 8.029329 2.312591 7.794530 7.315028 18 C 5.183796 7.321056 1.385050 6.890459 6.486399 19 C 8.119904 10.242555 6.502608 1.173725 8.942630 20 C 5.536949 7.780768 2.467511 5.418200 6.749603 21 C 6.450346 8.721683 3.742667 4.852590 7.625565 22 C 7.157593 9.417382 4.888339 3.526851 8.216162 23 C 7.068581 9.266062 5.102031 2.606644 8.017835 24 C 6.237642 8.378579 4.255889 3.530786 7.180018 25 C 5.419412 7.596307 2.871964 4.856759 6.504393 26 C 4.050665 4.313679 4.446495 11.377345 4.642716 27 C 4.410805 4.341613 5.230074 11.575000 4.722752 28 C 5.495373 4.907594 6.583898 12.900044 5.570585 29 C 6.192900 5.414475 7.245490 13.974995 6.272312 30 C 5.942853 5.387908 6.706664 13.821592 6.211902 31 C 4.940452 4.860653 5.368120 12.586743 5.449025 32 H 2.102964 2.154285 6.294471 9.464905 1.081130 33 H 3.245735 2.150479 6.128666 12.193930 3.153684 34 H 3.129468 4.858992 1.996615 8.174640 4.223704 35 H 5.116160 6.155047 3.325969 10.976617 6.166593 36 H 6.855995 8.924441 3.354222 7.746838 8.168623 37 H 6.834113 9.074392 4.084500 5.655198 8.044071 38 H 7.991512 10.238994 5.848348 3.503074 9.022644 39 H 6.487944 8.495070 4.894221 3.510758 7.295347 40 H 5.009480 7.063684 2.519752 5.670874 6.062170 41 H 4.187709 4.363311 4.992696 10.787184 4.490616 42 H 7.134891 6.129358 8.321281 14.980443 7.090064 43 H 6.738104 6.088131 7.454572 14.719421 6.993922 44 H 3.269744 3.999766 4.069326 10.937146 4.142179 45 H 2.508527 4.204685 2.735498 9.173987 3.751251 46 H 5.600472 6.858365 3.003110 9.675861 6.582452 47 H 6.636643 7.883612 3.488333 10.593302 7.713294 48 H 6.083792 6.881066 4.191947 11.362198 6.946575 11 12 13 14 15 11 C 0.000000 12 C 2.537201 0.000000 13 C 3.344850 1.560964 0.000000 14 C 4.789530 2.564343 1.573142 0.000000 15 C 5.857522 3.936722 2.566770 1.540580 0.000000 16 C 5.448063 2.972893 2.529455 1.507711 2.492967 17 C 7.215952 4.777123 4.830018 3.932158 4.709379 18 C 6.645709 4.362629 4.279897 3.685086 4.377086 19 C 10.273240 8.921289 8.931657 8.939042 9.293973 20 C 7.328349 5.326150 5.285191 4.945287 5.505671 21 C 8.330199 6.373321 6.535367 6.164645 6.803631 22 C 9.189285 7.446045 7.598783 7.361962 7.917648 23 C 9.163791 7.631976 7.630605 7.559669 7.963404 24 C 8.258183 6.779720 6.590626 6.605656 6.891407 25 C 7.297326 5.585559 5.336166 5.242179 5.580577 26 C 3.241980 2.518922 1.528212 2.548797 3.021489 27 C 3.590516 3.579148 2.542381 3.646522 3.701243 28 C 4.243404 4.714171 3.818041 4.798148 4.712552 29 C 4.587993 5.071141 4.360208 5.150027 5.160615 30 C 4.314531 4.386079 3.855329 4.440034 4.695586 31 C 3.651764 3.108781 2.564257 3.133370 3.654422 32 H 3.135985 4.463336 5.198930 6.620350 7.587662 33 H 1.080764 2.873540 3.531803 4.857372 5.869125 34 H 4.255614 2.625703 1.934741 2.544689 3.140259 35 H 4.939786 2.773605 2.175217 1.092674 2.162306 36 H 8.140035 5.734552 5.889013 4.969996 5.711519 37 H 8.597345 6.534696 6.831391 6.334518 7.086076 38 H 10.035072 8.309832 8.562540 8.295669 8.899432 39 H 8.484609 7.231668 6.927207 7.077878 7.228022 40 H 6.733779 5.095622 4.614397 4.611912 4.801872 41 H 3.852901 3.821214 2.738307 3.894006 3.850389 42 H 5.412882 6.115732 5.443403 6.203031 6.130869 43 H 4.988663 5.062394 4.699944 5.108087 5.407763 44 H 2.768669 1.091128 2.192328 2.839162 4.258393 45 H 3.325733 1.090242 2.185690 2.752080 4.192714 46 H 5.995686 4.216629 2.774645 2.168099 1.091669 47 H 6.827375 4.737642 3.522073 2.180205 1.093278 48 H 5.831681 4.259128 2.827138 2.177568 1.092654 16 17 18 19 20 16 C 0.000000 17 C 2.446475 0.000000 18 C 2.239231 1.373330 0.000000 19 C 7.758883 6.634859 5.716754 0.000000 20 C 3.605381 2.543284 1.472383 4.244487 0.000000 21 C 4.739118 3.042228 2.509549 3.728197 1.405603 22 C 5.995388 4.422826 3.783471 2.459350 2.430229 23 C 6.342877 5.226818 4.283852 1.432922 2.811570 24 C 5.549913 4.956958 3.771779 2.460930 2.429717 25 C 4.163426 3.773301 2.491597 3.730626 1.405221 26 C 3.876368 6.263336 5.776159 10.312136 6.779955 27 C 4.903937 7.279244 6.601067 10.575527 7.415981 28 C 6.160931 8.572938 7.957485 11.920887 8.801782 29 C 6.601709 9.015662 8.588585 12.955754 9.583450 30 C 5.881736 8.223262 7.978377 12.751204 9.107750 31 C 4.530186 6.853134 6.614136 11.495694 7.766097 32 H 6.745099 7.907956 6.990225 8.709829 7.038106 33 H 5.728540 7.641649 7.202059 11.199274 8.034325 34 H 2.514194 4.260636 3.236107 7.106209 3.817901 35 H 2.123310 4.278789 4.344409 9.821330 5.712686 36 H 3.506002 1.079797 2.212280 6.627429 2.942322 37 H 4.849223 2.754801 2.734926 4.593208 2.163943 38 H 6.886108 5.088042 4.658341 2.677261 3.413795 39 H 6.188780 5.895660 4.641133 2.680465 3.412925 40 H 3.777575 4.040203 2.689253 4.604642 2.152843 41 H 4.935951 7.197707 6.343966 9.831612 6.973217 42 H 7.668173 10.084473 9.667631 13.977046 10.656800 43 H 6.515662 8.766578 8.664722 13.630729 9.869008 44 H 3.388938 5.128400 4.985934 9.835048 6.090453 45 H 2.559779 3.909526 3.503470 8.072874 4.429560 46 H 2.772446 4.833036 4.217922 8.602631 5.111309 47 H 2.707268 4.530780 4.432395 9.474140 5.616850 48 H 3.445048 5.740527 5.429998 10.267785 6.549887 21 22 23 24 25 21 C 0.000000 22 C 1.387852 0.000000 23 C 2.418448 1.405417 0.000000 24 C 2.791987 2.428397 1.404363 0.000000 25 C 2.418076 2.793577 2.419362 1.388903 0.000000 26 C 8.053276 9.093306 9.050236 7.937920 6.728280 27 C 8.746603 9.653847 9.412476 8.188797 7.105211 28 C 10.133098 11.042318 10.780795 9.538738 8.478027 29 C 10.876488 11.885633 11.752860 10.567371 9.425233 30 C 10.335523 11.444091 11.473854 10.382479 9.151973 31 C 8.971736 10.103112 10.190493 9.147814 7.885905 32 H 7.820754 8.238951 7.931168 7.148512 6.671214 33 H 9.067201 10.011101 10.040291 9.114498 8.072902 34 H 5.147547 6.026538 5.858907 4.729310 3.551323 35 H 6.821836 8.091192 8.418690 7.551513 6.174714 36 H 2.940500 4.265321 5.291304 5.296970 4.296686 37 H 1.084987 2.135969 3.396098 3.876676 3.406033 38 H 2.150660 1.084559 2.158678 3.409963 3.878095 39 H 3.876546 3.410253 2.157873 1.084572 2.150718 40 H 3.398982 3.877093 3.402100 2.146326 1.083533 41 H 8.322032 9.114322 8.740017 7.463605 6.482138 42 H 11.955489 12.953917 12.793767 11.589219 10.468667 43 H 11.048387 12.209529 12.324625 11.281191 10.017980 44 H 7.056717 8.207900 8.517377 7.735001 6.504426 45 H 5.377781 6.471538 6.763673 6.034567 4.847300 46 H 6.473899 7.459143 7.335246 6.168567 4.938211 47 H 6.824470 7.978961 8.128925 7.151111 5.837786 48 H 7.862587 8.963329 8.959965 7.837046 6.554766 26 27 28 29 30 26 C 0.000000 27 C 1.398010 0.000000 28 C 2.413125 1.389587 0.000000 29 C 2.832463 2.435900 1.389671 0.000000 30 C 2.450538 2.795534 2.389653 1.394598 0.000000 31 C 1.398311 2.385173 2.727749 2.398772 1.387521 32 H 5.619012 5.565778 6.387137 7.177689 7.219920 33 H 3.041206 3.467382 3.849588 3.887765 3.501232 34 H 3.210632 3.628408 5.017585 5.901176 5.656745 35 H 2.761719 4.046751 5.004087 5.056838 4.098135 36 H 7.316403 8.353882 9.642149 10.053552 9.216179 37 H 8.356073 9.188343 10.558618 11.186818 10.522183 38 H 10.071079 10.675926 12.064823 12.877528 12.390178 39 H 8.159493 8.226372 9.526051 10.649192 10.605741 40 H 5.909628 6.172399 7.526040 8.524178 8.342518 41 H 2.150463 1.081447 2.148971 3.409424 3.876816 42 H 3.915783 3.409224 2.147434 1.083647 2.170203 43 H 3.415508 3.878820 3.388980 2.170871 1.083973 44 H 2.732329 3.971596 4.900177 4.951770 4.022174 45 H 3.465862 4.491287 5.710316 6.127850 5.422937 46 H 3.343316 3.696445 4.802183 5.514506 5.284720 47 H 4.029811 4.761426 5.693031 6.024468 5.464255 48 H 2.683905 3.214290 3.977181 4.306767 3.921084 31 32 33 34 35 31 C 0.000000 32 H 6.491402 0.000000 33 H 3.049285 4.167473 0.000000 34 H 4.450504 4.851234 4.838570 0.000000 35 H 2.822597 7.142057 4.808236 3.539963 0.000000 36 H 7.849418 8.710697 8.574768 5.297310 5.225933 37 H 9.138607 8.308149 9.271507 5.685949 6.839508 38 H 11.035458 9.003046 10.862345 7.051559 8.963220 39 H 9.445437 7.170298 9.363501 5.001243 8.085795 40 H 7.132250 6.298379 7.467072 2.757595 5.626899 41 H 3.373426 5.190201 4.011320 3.191349 4.535315 42 H 3.394555 7.951061 4.649642 6.953945 6.065825 43 H 2.135919 8.021521 4.054532 6.574255 4.564082 44 H 2.790578 5.177120 2.743183 3.623670 2.607120 45 H 4.100900 4.598778 3.821924 2.526057 3.061136 46 H 4.282295 7.317970 6.160679 2.700893 3.063306 47 H 4.465019 8.552007 6.812280 3.961091 2.527796 48 H 3.114339 7.834552 5.678131 3.792772 2.481149 36 37 38 39 40 36 H 0.000000 37 H 2.321764 0.000000 38 H 4.728407 2.462259 0.000000 39 H 6.311010 4.961183 4.304311 0.000000 40 H 4.765573 4.301660 4.961619 2.477485 0.000000 41 H 8.273395 8.874986 10.158489 7.397269 5.503536 42 H 11.118357 12.270408 13.950165 11.631054 9.548698 43 H 9.709355 11.150134 13.123105 11.558575 9.252192 44 H 6.019536 7.075431 9.016992 8.245625 6.061765 45 H 4.815272 5.491823 7.295043 6.600994 4.531789 46 H 5.846454 6.913430 8.486708 6.389934 4.053174 47 H 5.426592 7.017097 8.912676 7.563141 5.171492 48 H 6.740953 8.147383 9.955695 8.096965 5.711058 41 42 43 44 45 41 H 0.000000 42 H 4.290660 0.000000 43 H 4.960194 2.535920 0.000000 44 H 4.460783 5.948291 4.496660 0.000000 45 H 4.572900 7.183185 6.066199 1.774915 0.000000 46 H 3.534480 6.477767 6.118801 4.773098 4.395295 47 H 4.928751 6.947103 6.045338 4.953925 4.848670 48 H 3.564545 5.210801 4.623055 4.450624 4.752391 46 47 48 46 H 0.000000 47 H 1.778648 0.000000 48 H 1.773187 1.774364 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319401 0.0727152 0.0650544 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0002716310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9416456849 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000521 -0.000244 0.000374 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157047 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003731 -0.000029862 0.000003971 2 9 0.000008868 0.000017902 0.000009501 3 9 -0.000002434 0.000000498 0.000002176 4 8 0.000032613 0.000060122 0.000048906 5 7 -0.000048040 0.000077107 0.000039787 6 7 0.000017663 -0.000028855 -0.000026565 7 7 -0.000000661 -0.000006144 -0.000005855 8 7 0.000008195 0.000013846 0.000002083 9 7 -0.015867205 0.009276940 -0.014470767 10 6 0.000000122 -0.000001233 0.000001580 11 6 0.000002187 -0.000003669 -0.000005194 12 6 0.000002129 -0.000027522 -0.000008495 13 6 0.000001473 -0.000048053 -0.000010375 14 6 -0.000024493 -0.000008113 0.000014108 15 6 -0.000012398 -0.000003542 0.000006131 16 6 -0.000002560 0.000007854 0.000002712 17 6 -0.000017541 -0.000011806 -0.000005235 18 6 0.000016582 -0.000025637 -0.000000896 19 6 0.015525079 -0.009067652 0.014159168 20 6 -0.000039096 0.000035455 -0.000039549 21 6 0.000029439 -0.000037940 0.000070847 22 6 -0.000234215 0.000102616 0.000092117 23 6 0.000440036 -0.000276849 0.000408057 24 6 0.000034352 -0.000002950 -0.000271805 25 6 0.000091372 0.000013340 0.000030482 26 6 0.000011291 0.000013535 0.000002986 27 6 -0.000003034 -0.000008431 -0.000000797 28 6 -0.000002361 -0.000011502 -0.000006351 29 6 0.000012340 0.000024494 0.000010214 30 6 -0.000003768 -0.000007138 -0.000001951 31 6 -0.000000735 -0.000006114 -0.000003502 32 1 0.000000733 -0.000001860 -0.000001908 33 1 -0.000002610 0.000007896 0.000005422 34 1 -0.000033352 -0.000058037 -0.000035341 35 1 0.000023590 0.000023093 -0.000026197 36 1 0.000005899 0.000033841 0.000013333 37 1 -0.000000440 -0.000017059 0.000005868 38 1 0.000005165 0.000001665 -0.000010160 39 1 -0.000007377 0.000006008 0.000007136 40 1 0.000001395 -0.000016745 0.000001946 41 1 0.000009859 0.000016724 0.000005948 42 1 -0.000009597 -0.000018752 -0.000007793 43 1 0.000001312 0.000000954 -0.000000341 44 1 -0.000009418 -0.000017558 -0.000013282 45 1 0.000033753 0.000011728 0.000008469 46 1 0.000005857 0.000004883 -0.000008719 47 1 0.000006427 -0.000007123 0.000006939 48 1 -0.000002667 -0.000000355 0.000001193 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867205 RMS 0.002727959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023392925 RMS 0.001451287 Search for a local minimum. Step number 119 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312254 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31661 0.00001 0.00000 0.00002 0.00002 3.31662 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58091 0.00000 0.00000 0.00000 0.00000 2.58091 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54677 R5 2.66331 0.00000 0.00000 0.00000 0.00000 2.66331 R6 1.84280 -0.00001 0.00000 -0.00001 -0.00001 1.84279 R7 2.57167 0.00000 0.00000 0.00000 0.00000 2.57168 R8 2.55913 0.00000 0.00000 0.00000 0.00000 2.55913 R9 2.73523 -0.00000 0.00000 -0.00001 -0.00001 2.73522 R10 2.50382 -0.00000 0.00000 -0.00000 -0.00000 2.50382 R11 2.57874 0.00000 0.00000 0.00000 0.00000 2.57875 R12 2.49805 -0.00000 0.00000 -0.00000 -0.00000 2.49805 R13 2.46455 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61737 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94979 0.00000 0.00000 0.00000 0.00000 2.94980 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06026 R21 2.97281 0.00001 0.00000 0.00001 0.00001 2.97282 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91127 0.00000 0.00000 0.00000 0.00000 2.91127 R24 2.84916 -0.00000 0.00000 -0.00000 -0.00000 2.84916 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R27 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R28 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59522 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78240 -0.00003 0.00000 -0.00007 -0.00007 2.78234 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70675 R33 2.65621 0.00007 0.00000 0.00015 0.00015 2.65635 R34 2.65548 0.00007 0.00000 0.00014 0.00014 2.65562 R35 2.62266 -0.00007 0.00000 -0.00015 -0.00015 2.62251 R36 2.05033 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R37 2.65585 0.00020 0.00000 0.00042 0.00042 2.65627 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65386 0.00020 0.00000 0.00043 0.00043 2.65429 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R43 2.64186 0.00000 0.00000 0.00000 0.00000 2.64186 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63541 -0.00000 0.00000 -0.00000 -0.00000 2.63541 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55633 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86839 -0.00000 0.00000 -0.00000 -0.00000 1.86838 A3 1.91209 0.00000 0.00000 0.00000 0.00000 1.91209 A4 2.10174 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A5 2.26511 -0.00000 0.00000 -0.00000 -0.00000 2.26510 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78298 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78655 A8 1.96720 -0.00001 0.00000 -0.00001 -0.00001 1.96719 A9 2.01418 -0.00000 0.00000 -0.00000 -0.00000 2.01418 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14793 -0.00000 0.00000 -0.00000 -0.00000 2.14793 A12 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21196 -0.00000 0.00000 -0.00000 -0.00000 2.21195 A15 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A16 1.90961 -0.00000 0.00000 -0.00001 -0.00001 1.90960 A17 1.85670 -0.00000 0.00000 -0.00001 -0.00001 1.85669 A18 1.92426 -0.00000 0.00000 -0.00000 -0.00000 1.92426 A19 1.91608 0.00000 0.00000 0.00000 0.00000 1.91608 A20 1.90087 0.00001 0.00000 0.00002 0.00002 1.90089 A21 1.91845 -0.00000 0.00000 -0.00001 -0.00001 1.91844 A22 1.92481 0.00000 0.00000 0.00001 0.00001 1.92481 A23 1.86757 0.00000 0.00000 0.00001 0.00001 1.86757 A24 1.91655 0.00000 0.00000 0.00000 0.00000 1.91656 A25 1.90677 0.00000 0.00000 0.00001 0.00001 1.90678 A26 1.92910 -0.00001 0.00000 -0.00002 -0.00002 1.92908 A27 1.93800 0.00000 0.00000 0.00000 0.00000 1.93800 A28 1.92609 0.00000 0.00000 0.00001 0.00001 1.92610 A29 1.88511 -0.00001 0.00000 -0.00002 -0.00002 1.88509 A30 1.91516 -0.00000 0.00000 -0.00001 -0.00001 1.91515 A31 1.90623 0.00000 0.00000 0.00001 0.00001 1.90624 A32 1.89235 0.00000 0.00000 0.00001 0.00001 1.89236 A33 1.91515 0.00000 0.00000 0.00000 0.00000 1.91516 A34 1.93016 0.00000 0.00000 0.00001 0.00001 1.93016 A35 1.92716 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A36 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A37 1.89438 -0.00000 0.00000 -0.00001 -0.00001 1.89438 A38 1.89418 0.00000 0.00000 0.00000 0.00000 1.89418 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13891 -0.00000 0.00000 -0.00000 -0.00000 2.13891 A41 2.16325 -0.00000 0.00000 -0.00000 -0.00000 2.16325 A42 1.93154 -0.00001 0.00000 -0.00001 -0.00001 1.93153 A43 2.11032 0.00000 0.00000 0.00000 0.00000 2.11033 A44 2.24099 0.00001 0.00000 0.00001 0.00001 2.24100 A45 1.98862 0.00001 0.00000 0.00002 0.00002 1.98864 A46 2.08395 -0.00000 0.00000 -0.00001 -0.00001 2.08394 A47 2.21055 -0.00000 0.00000 -0.00001 -0.00001 2.21054 A48 2.11816 -0.00002 0.00000 -0.00004 -0.00004 2.11812 A49 2.09341 -0.00002 0.00000 -0.00005 -0.00005 2.09336 A50 2.07161 0.00004 0.00000 0.00009 0.00009 2.07170 A51 2.11027 0.00001 0.00000 0.00003 0.00003 2.11030 A52 2.09616 0.00000 0.00000 0.00001 0.00001 2.09617 A53 2.07655 -0.00002 0.00000 -0.00004 -0.00004 2.07652 A54 2.09352 -0.00004 0.00000 -0.00009 -0.00009 2.09344 A55 2.10121 0.00002 0.00000 0.00005 0.00005 2.10126 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09614 -0.00001 0.00000 -0.00001 -0.00001 2.09613 A58 2.09966 -0.00000 0.00000 -0.00001 -0.00001 2.09965 A59 2.08738 0.00001 0.00000 0.00002 0.00002 2.08740 A60 2.09484 -0.00004 0.00000 -0.00009 -0.00009 2.09475 A61 2.08862 0.00002 0.00000 0.00004 0.00004 2.08866 A62 2.09972 0.00002 0.00000 0.00005 0.00005 2.09977 A63 2.10869 0.00001 0.00000 0.00003 0.00003 2.10872 A64 2.08059 0.00000 0.00000 0.00000 0.00000 2.08059 A65 2.09390 -0.00002 0.00000 -0.00003 -0.00003 2.09386 A66 2.10453 0.00000 0.00000 0.00000 0.00000 2.10453 A67 2.13481 -0.00000 0.00000 -0.00000 -0.00000 2.13480 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A71 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07831 0.00000 0.00000 0.00000 0.00000 2.07831 A81 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A82 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 A83 2.15021 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 A85 3.14459 0.00000 0.00000 0.00000 0.00000 3.14460 D1 -0.00058 0.00000 0.00000 0.00001 0.00001 -0.00057 D2 3.13322 0.00000 0.00000 0.00001 0.00001 3.13323 D3 0.00770 -0.00001 0.00000 -0.00001 -0.00001 0.00768 D4 -3.10828 -0.00002 0.00000 -0.00005 -0.00005 -3.10833 D5 1.16164 0.00004 0.00000 0.00009 0.00009 1.16173 D6 -0.95394 0.00004 0.00000 0.00009 0.00009 -0.95385 D7 -3.05293 0.00005 0.00000 0.00010 0.00010 -3.05283 D8 0.01079 0.00000 0.00000 0.00000 0.00000 0.01079 D9 3.06277 -0.00002 0.00000 -0.00004 -0.00004 3.06273 D10 -0.01316 -0.00000 0.00000 -0.00000 -0.00000 -0.01316 D11 3.12855 -0.00000 0.00000 -0.00001 -0.00001 3.12854 D12 -3.05416 0.00002 0.00000 0.00005 0.00005 -3.05411 D13 0.08755 0.00002 0.00000 0.00004 0.00004 0.08759 D14 -1.59089 0.00003 0.00000 0.00007 0.00007 -1.59083 D15 2.55332 0.00004 0.00000 0.00008 0.00008 2.55340 D16 0.50252 0.00003 0.00000 0.00006 0.00006 0.50258 D17 1.44074 0.00001 0.00000 0.00001 0.00001 1.44076 D18 -0.69823 0.00001 0.00000 0.00003 0.00003 -0.69821 D19 -2.74903 0.00001 0.00000 0.00001 0.00001 -2.74902 D20 -0.00540 -0.00000 0.00000 -0.00000 -0.00000 -0.00541 D21 3.12877 0.00000 0.00000 0.00001 0.00001 3.12877 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13616 -0.00000 0.00000 -0.00001 -0.00001 -3.13617 D24 0.00905 0.00000 0.00000 0.00000 0.00000 0.00905 D25 -3.13266 0.00000 0.00000 0.00000 0.00000 -3.13266 D26 -0.00675 -0.00000 0.00000 -0.00000 -0.00000 -0.00675 D27 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D28 0.01303 -0.00000 0.00000 -0.00001 -0.00001 0.01302 D29 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13921 D30 0.90008 0.00002 0.00000 0.00005 0.00005 0.90012 D31 3.02060 0.00003 0.00000 0.00006 0.00006 3.02065 D32 -1.14422 0.00002 0.00000 0.00004 0.00004 -1.14418 D33 3.03070 0.00002 0.00000 0.00003 0.00003 3.03073 D34 -1.13197 0.00002 0.00000 0.00004 0.00004 -1.13193 D35 0.98640 0.00001 0.00000 0.00003 0.00003 0.98642 D36 -1.15826 0.00003 0.00000 0.00005 0.00005 -1.15821 D37 0.96226 0.00003 0.00000 0.00006 0.00006 0.96232 D38 3.08062 0.00002 0.00000 0.00005 0.00005 3.08067 D39 -1.01871 0.00001 0.00000 0.00002 0.00002 -1.01869 D40 1.10895 0.00001 0.00000 0.00002 0.00002 1.10897 D41 -3.10839 0.00001 0.00000 0.00003 0.00003 -3.10836 D42 -3.13542 0.00001 0.00000 0.00002 0.00002 -3.13540 D43 -1.00776 0.00001 0.00000 0.00002 0.00002 -1.00774 D44 1.05809 0.00001 0.00000 0.00003 0.00003 1.05812 D45 1.04285 0.00001 0.00000 0.00002 0.00002 1.04287 D46 -3.11268 0.00001 0.00000 0.00002 0.00002 -3.11265 D47 -1.04682 0.00001 0.00000 0.00003 0.00003 -1.04680 D48 -0.03588 0.00001 0.00000 0.00003 0.00003 -0.03586 D49 -3.14045 0.00000 0.00000 0.00001 0.00001 -3.14044 D50 2.04031 0.00001 0.00000 0.00003 0.00003 2.04034 D51 -1.06425 0.00000 0.00000 0.00001 0.00001 -1.06424 D52 -2.13213 0.00001 0.00000 0.00002 0.00002 -2.13211 D53 1.04649 0.00000 0.00000 0.00001 0.00001 1.04650 D54 0.99889 -0.00000 0.00000 -0.00000 -0.00000 0.99888 D55 3.09786 -0.00000 0.00000 -0.00000 -0.00000 3.09785 D56 -1.08854 0.00000 0.00000 0.00000 0.00000 -1.08854 D57 -1.13513 -0.00001 0.00000 -0.00001 -0.00001 -1.13515 D58 0.96383 -0.00001 0.00000 -0.00001 -0.00001 0.96382 D59 3.06062 -0.00000 0.00000 -0.00001 -0.00001 3.06061 D60 3.07592 -0.00001 0.00000 -0.00003 -0.00003 3.07589 D61 -1.10830 -0.00001 0.00000 -0.00003 -0.00003 -1.10832 D62 0.98849 -0.00001 0.00000 -0.00002 -0.00002 0.98847 D63 2.35336 0.00001 0.00000 0.00002 0.00002 2.35338 D64 -0.79685 0.00001 0.00000 0.00002 0.00002 -0.79683 D65 -1.78873 0.00001 0.00000 0.00003 0.00003 -1.78870 D66 1.34424 0.00001 0.00000 0.00003 0.00003 1.34427 D67 0.29195 0.00002 0.00000 0.00004 0.00004 0.29198 D68 -2.85827 0.00002 0.00000 0.00004 0.00004 -2.85823 D69 -0.01318 0.00001 0.00000 0.00002 0.00002 -0.01317 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13999 D71 3.10037 0.00002 0.00000 0.00005 0.00005 3.10042 D72 -0.02965 0.00002 0.00000 0.00004 0.00004 -0.02961 D73 2.87495 0.00002 0.00000 0.00005 0.00005 2.87499 D74 -0.26699 0.00002 0.00000 0.00004 0.00004 -0.26695 D75 -0.27879 0.00003 0.00000 0.00006 0.00006 -0.27873 D76 2.86246 0.00002 0.00000 0.00005 0.00005 2.86251 D77 3.12883 -0.00000 0.00000 -0.00001 -0.00001 3.12882 D78 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D79 -0.01242 0.00000 0.00000 0.00001 0.00001 -0.01242 D80 3.10759 0.00001 0.00000 0.00001 0.00001 3.10761 D81 -3.13228 0.00001 0.00000 0.00002 0.00002 -3.13226 D82 0.00344 -0.00000 0.00000 -0.00001 -0.00001 0.00343 D83 0.00898 0.00000 0.00000 0.00001 0.00001 0.00899 D84 -3.13849 -0.00001 0.00000 -0.00002 -0.00002 -3.13851 D85 0.00677 -0.00001 0.00000 -0.00001 -0.00001 0.00676 D86 3.13815 -0.00000 0.00000 -0.00001 -0.00001 3.13814 D87 -3.11349 -0.00001 0.00000 -0.00002 -0.00002 -3.11351 D88 0.01789 -0.00001 0.00000 -0.00002 -0.00002 0.01788 D89 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D90 0.00249 0.00000 0.00000 0.00001 0.00001 0.00249 D91 0.00990 -0.00000 0.00000 -0.00001 -0.00001 0.00989 D92 -3.12897 -0.00000 0.00000 -0.00000 -0.00000 -3.12897 D93 3.13844 0.00001 0.00000 0.00002 0.00002 3.13846 D94 -0.00098 0.00000 0.00000 0.00001 0.00001 -0.00097 D95 -0.00588 0.00000 0.00000 0.00001 0.00001 -0.00587 D96 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D97 0.00006 -0.00001 0.00000 -0.00001 -0.00001 0.00005 D98 -3.13561 0.00000 0.00000 0.00001 0.00001 -3.13560 D99 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D100 0.00380 0.00001 0.00000 0.00002 0.00002 0.00382 D101 -3.10710 -0.00002 0.00000 -0.00004 -0.00004 -3.10714 D102 0.02210 -0.00002 0.00000 -0.00004 -0.00004 0.02206 D103 -0.00065 -0.00001 0.00000 -0.00003 -0.00003 -0.00068 D104 3.12855 -0.00001 0.00000 -0.00002 -0.00002 3.12853 D105 -0.02731 0.00002 0.00000 0.00005 0.00005 -0.02726 D106 3.10447 0.00002 0.00000 0.00004 0.00004 3.10451 D107 -3.13310 0.00002 0.00000 0.00003 0.00003 -3.13307 D108 -0.00132 0.00001 0.00000 0.00002 0.00002 -0.00130 D109 -3.14137 0.00001 0.00000 0.00002 0.00002 -3.14135 D110 0.00221 0.00001 0.00000 0.00001 0.00001 0.00223 D111 0.01269 0.00000 0.00000 0.00001 0.00001 0.01270 D112 -3.12691 0.00000 0.00000 0.00001 0.00001 -3.12691 D113 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D114 -0.00212 0.00001 0.00000 0.00002 0.00002 -0.00210 D115 -0.00175 0.00000 0.00000 0.00001 0.00001 -0.00175 D116 3.13748 0.00001 0.00000 0.00002 0.00002 3.13750 D117 -0.00021 -0.00001 0.00000 -0.00001 -0.00001 -0.00022 D118 3.14141 -0.00000 0.00000 -0.00001 -0.00001 3.14140 D119 -3.13941 -0.00001 0.00000 -0.00003 -0.00003 -3.13943 D120 0.00221 -0.00001 0.00000 -0.00002 -0.00002 0.00219 D121 3.13372 -0.00001 0.00000 -0.00001 -0.00001 3.13371 D122 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00177 D123 -0.00790 -0.00001 0.00000 -0.00002 -0.00002 -0.00792 D124 -3.13985 -0.00000 0.00000 -0.00001 -0.00001 -3.13986 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032681 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-5.651363D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.011721 7.923949 6.659928 2 9 0 -2.052609 10.789723 2.833213 3 9 0 2.377167 9.531041 -0.064430 4 8 0 1.079991 8.397066 4.427083 5 7 0 1.116470 11.145684 5.107083 6 7 0 2.108862 10.852570 5.990946 7 7 0 2.786466 12.452785 4.524944 8 7 0 -0.511610 7.354340 6.481551 9 7 0 3.780795 4.328904 12.020208 10 6 0 3.079987 11.664467 5.599454 11 6 0 1.546903 12.092646 4.239936 12 6 0 -0.121778 10.396298 5.120440 13 6 0 -0.070748 9.166039 4.161028 14 6 0 -1.365542 8.291851 4.345683 15 6 0 -1.340379 7.063071 3.416785 16 6 0 -1.495683 7.843573 5.779316 17 6 0 -2.216828 7.248755 8.040159 18 6 0 -0.890323 7.017052 7.770416 19 6 0 3.002594 4.783845 11.310523 20 6 0 0.108789 6.452956 8.693119 21 6 0 -0.126986 6.390418 10.077473 22 6 0 0.815019 5.843045 10.937078 23 6 0 2.027881 5.349220 10.426269 24 6 0 2.278116 5.416984 9.045811 25 6 0 1.327361 5.962959 8.193279 26 6 0 0.043341 9.656656 2.718216 27 6 0 1.171377 9.352232 1.950561 28 6 0 1.279414 9.839812 0.653817 29 6 0 0.299163 10.634956 0.072404 30 6 0 -0.831259 10.946802 0.827256 31 6 0 -0.936177 10.455988 2.120820 32 1 0 4.032185 11.694575 6.110583 33 1 0 0.930703 12.474969 3.438576 34 1 0 0.969806 8.016407 5.318091 35 1 0 -2.230188 8.912326 4.098023 36 1 0 -2.762822 7.041091 8.948306 37 1 0 -1.046449 6.790857 10.491507 38 1 0 0.625733 5.801948 12.004188 39 1 0 3.214995 5.039461 8.650837 40 1 0 1.518930 6.009742 7.127845 41 1 0 1.961400 8.747208 2.374044 42 1 0 0.425831 10.997049 -0.941072 43 1 0 -1.630602 11.562400 0.430915 44 1 0 -0.947305 11.055032 4.846336 45 1 0 -0.265410 10.058067 6.146889 46 1 0 -0.443548 6.471964 3.611791 47 1 0 -2.221623 6.437632 3.582591 48 1 0 -1.329053 7.376597 2.370141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876095 0.000000 3 F 8.765834 5.440913 0.000000 4 O 4.685247 4.251872 4.810640 0.000000 5 N 5.461947 3.916664 5.562461 2.831719 0.000000 6 N 5.936727 5.224278 6.203709 3.087677 1.360872 7 N 7.660776 5.389284 5.455865 4.401192 2.199156 8 N 2.570375 5.242796 7.478832 2.800234 4.349035 9 N 9.369910 12.655894 13.231435 9.027726 10.067692 10 C 7.226685 5.895830 6.093033 4.006289 2.089728 11 C 6.634414 4.078354 5.077275 3.729657 1.354235 12 C 4.102963 3.018991 5.820333 2.433500 1.447417 13 C 4.054210 2.885692 4.896938 1.409363 2.494695 14 C 2.863737 2.999832 5.915451 2.449148 3.858041 15 C 3.748664 3.838719 5.659495 2.942522 5.055784 16 C 1.755081 4.203509 7.210817 2.961247 4.263704 17 C 1.729965 6.299024 9.591557 5.024136 5.907610 18 C 2.560464 6.321386 8.853329 4.118792 5.307180 19 C 8.225587 11.553806 12.341660 8.008340 9.083674 20 C 4.004406 7.603795 9.555879 4.787678 5.991392 21 C 4.727899 8.691445 10.908368 6.116399 6.990245 22 C 6.104762 9.917941 11.707895 6.998091 7.886552 23 C 6.797951 10.193330 11.298867 6.795447 7.919811 24 C 6.321368 9.285359 9.996588 5.625749 7.048476 25 C 5.002427 7.965686 9.056658 4.491136 6.035704 26 C 5.279468 2.385387 3.633956 2.362507 3.012556 27 C 6.458826 3.638618 2.355014 2.655909 3.630856 28 C 7.626122 4.093223 1.347694 4.044604 4.643644 29 C 7.855379 3.629993 2.357001 4.957930 5.126092 30 C 6.921858 2.353770 3.618491 4.807575 4.706391 31 C 5.596661 1.365761 4.075426 3.690927 3.688740 32 H 8.008496 6.970268 6.749129 4.735313 3.132043 33 H 6.828733 3.479464 4.798960 4.198657 2.141360 34 H 4.202575 4.795925 5.765961 0.975160 3.139810 35 H 2.855003 2.270660 6.239915 3.366163 4.148037 36 H 2.465372 7.207705 10.669993 6.086653 6.830197 37 H 4.452773 8.697859 11.430554 6.624115 7.254982 38 H 6.804048 10.777671 12.752458 8.022064 8.738787 39 H 7.145347 9.729230 9.840331 5.802745 7.365322 40 H 4.940641 7.351733 8.053877 3.631267 5.533838 41 H 6.616532 4.527138 2.594882 2.261515 3.733108 42 H 8.890214 4.520053 2.593337 6.000410 6.089274 43 H 7.344823 2.558545 4.520398 5.773734 5.439356 44 H 4.165887 2.311871 6.122931 3.369048 2.082156 45 H 3.515664 3.835343 6.770632 2.743494 2.042964 46 H 4.242041 4.673147 5.552386 2.586868 5.149098 47 H 3.507620 4.419370 6.634668 3.931056 5.969313 48 H 4.640392 3.519574 4.929993 3.328041 5.260937 6 7 8 9 10 6 N 0.000000 7 N 2.273543 0.000000 8 N 4.398317 6.379637 0.000000 9 N 9.039114 11.097978 7.632478 0.000000 10 C 1.324962 1.364614 5.679336 9.773827 0.000000 11 C 2.218022 1.321910 5.631506 11.215998 2.093317 12 C 2.437564 3.611321 3.355310 9.982492 3.476924 13 C 3.308125 4.370218 2.976818 9.999949 4.270637 14 C 4.619054 5.880874 2.483960 10.054256 5.719197 15 C 5.734447 6.878073 3.188180 10.378872 6.743629 16 C 4.700170 6.415223 1.304179 8.896227 5.963919 17 C 5.991523 8.029421 2.312611 7.767741 7.315175 18 C 5.183900 7.321138 1.385048 6.863397 6.486516 19 C 8.119488 10.242238 6.502003 1.147266 8.942329 20 C 5.537024 7.780847 2.467473 5.391172 6.749713 21 C 6.450545 8.721873 3.742691 4.826470 7.625806 22 C 7.157765 9.417576 4.888321 3.501659 8.216402 23 C 7.068629 9.266160 5.101991 2.579611 8.017943 24 C 6.237504 8.378494 4.255743 3.505567 7.179932 25 C 5.419346 7.596282 2.871892 4.830617 6.504369 26 C 4.050599 4.313622 4.446496 11.352558 4.642635 27 C 4.410737 4.341589 5.230095 11.551652 4.722674 28 C 5.495326 4.907592 6.583907 12.877184 5.570526 29 C 6.192859 5.414452 7.245478 13.951275 6.272253 30 C 5.942801 5.387839 6.706639 13.796731 6.211824 31 C 4.940386 4.860564 5.368096 12.561404 5.448935 32 H 2.102964 2.154287 6.294548 9.446691 1.081130 33 H 3.245740 2.150476 6.128687 12.170695 3.153685 34 H 3.129537 4.859093 1.996639 8.149706 4.223786 35 H 5.116157 6.154992 3.325964 10.949917 6.166566 36 H 6.856141 8.924526 3.354245 7.720846 8.168772 37 H 6.834366 9.074610 4.084521 5.630313 8.044360 38 H 7.991717 10.239213 5.848332 3.482030 9.022921 39 H 6.487742 8.494940 4.894083 3.489654 7.295195 40 H 5.009346 7.063607 2.519669 5.645925 6.062078 41 H 4.187634 4.363302 4.992742 10.764761 4.490536 42 H 7.134868 6.129364 8.321266 14.957096 7.090027 43 H 6.738056 6.088050 7.454536 14.694162 6.993845 44 H 3.269753 3.999757 4.069261 10.911470 4.142183 45 H 2.508530 4.204680 2.735462 9.148276 3.751251 46 H 5.600436 6.858357 3.003122 9.650868 6.582415 47 H 6.636637 7.883594 3.488332 10.567361 7.713275 48 H 6.083739 6.881015 4.191945 11.336788 6.946505 11 12 13 14 15 11 C 0.000000 12 C 2.537199 0.000000 13 C 3.344854 1.560966 0.000000 14 C 4.789526 2.564351 1.573148 0.000000 15 C 5.857525 3.936729 2.566776 1.540580 0.000000 16 C 5.448086 2.972900 2.529469 1.507711 2.492962 17 C 7.215999 4.777134 4.830041 3.932160 4.709377 18 C 6.645751 4.362606 4.279898 3.685069 4.377073 19 C 10.272819 8.920676 8.931088 8.938440 9.293406 20 C 7.328378 5.326081 5.285159 4.945239 5.505637 21 C 8.330315 6.373325 6.535408 6.164648 6.803643 22 C 9.189390 7.446004 7.598798 7.361928 7.917640 23 C 9.163834 7.631897 7.630570 7.559624 7.963374 24 C 8.258062 6.779499 6.590424 6.605476 6.891230 25 C 7.297272 5.585413 5.336054 5.242085 5.580500 26 C 3.241971 2.518932 1.528211 2.548784 3.021484 27 C 3.590561 3.579170 2.542381 3.646502 3.701214 28 C 4.243472 4.714206 3.818041 4.798109 4.712494 29 C 4.588032 5.071175 4.360205 5.149980 5.160556 30 C 4.314510 4.386097 3.855324 4.439995 4.695554 31 C 3.651710 3.108783 2.564251 3.133347 3.654421 32 H 3.135987 4.463330 5.198877 6.620337 7.587610 33 H 1.080764 2.873544 3.531834 4.857372 5.869150 34 H 4.255723 2.625738 1.934735 2.544660 3.140186 35 H 4.939736 2.773608 2.175206 1.092675 2.162312 36 H 8.140067 5.734552 5.889032 4.970003 5.711528 37 H 8.597476 6.534721 6.831431 6.334505 7.086056 38 H 10.035190 8.309802 8.562555 8.295630 8.899411 39 H 8.484457 7.231422 6.926986 7.077691 7.227844 40 H 6.733686 5.095437 4.614249 4.611792 4.801783 41 H 3.852962 3.821233 2.738312 3.894002 3.850372 42 H 5.412945 6.115776 5.443400 6.202975 6.130791 43 H 4.988621 5.062410 4.699940 5.108049 5.407736 44 H 2.768653 1.091128 2.192326 2.839145 4.258389 45 H 3.325727 1.090242 2.185693 2.752118 4.192735 46 H 5.995709 4.216629 2.774650 2.168100 1.091669 47 H 6.827377 4.737654 3.522082 2.180209 1.093278 48 H 5.831670 4.259138 2.827139 2.177565 1.092653 16 17 18 19 20 16 C 0.000000 17 C 2.446481 0.000000 18 C 2.239214 1.373340 0.000000 19 C 7.758266 6.634262 5.716151 0.000000 20 C 3.605329 2.543255 1.472349 4.243918 0.000000 21 C 4.739109 3.042175 2.509555 3.727702 1.405680 22 C 5.995329 4.422698 3.783416 2.459035 2.430248 23 C 6.342829 5.226787 4.283822 1.432348 2.811575 24 C 5.549765 4.956939 3.771718 2.460620 2.429734 25 C 4.163353 3.773326 2.491595 3.730138 1.405295 26 C 3.876364 6.263340 5.776155 10.311606 6.779930 27 C 4.903939 7.279268 6.601089 10.575084 7.415995 28 C 6.160915 8.572941 7.957494 11.920467 8.801792 29 C 6.601676 9.015635 8.588567 12.955283 9.583428 30 C 5.881699 8.223218 7.978338 12.750661 9.107697 31 C 4.530160 6.853100 6.614100 11.495119 7.766038 32 H 6.745167 7.908143 6.990375 8.709628 7.038259 33 H 5.728546 7.641650 7.202071 11.198825 8.034327 34 H 2.514207 4.260701 3.236153 7.105697 3.817924 35 H 2.123317 4.278794 4.344395 9.820719 5.712638 36 H 3.506012 1.079799 2.212297 6.626859 2.942308 37 H 4.849203 2.754735 2.734936 4.592781 2.164012 38 H 6.886049 5.087920 4.658297 2.677158 3.413827 39 H 6.188632 5.895643 4.641082 2.680370 3.412956 40 H 3.777481 4.040217 2.689251 4.604224 2.152910 41 H 4.935975 7.197764 6.344020 9.831225 6.973268 42 H 7.668131 10.084436 9.667608 13.976594 10.656779 43 H 6.515617 8.766515 8.664668 13.630157 9.868937 44 H 3.388899 5.128346 4.985857 9.834390 6.090335 45 H 2.559817 3.909569 3.503445 8.072198 4.429462 46 H 2.772447 4.833049 4.217924 8.602099 5.111295 47 H 2.707260 4.530767 4.432376 9.473562 5.616810 48 H 3.445041 5.740522 5.429984 10.267227 6.549852 21 22 23 24 25 21 C 0.000000 22 C 1.387772 0.000000 23 C 2.418513 1.405640 0.000000 24 C 2.792207 2.428801 1.404590 0.000000 25 C 2.418271 2.793798 2.419432 1.388826 0.000000 26 C 8.053322 9.093340 9.050221 7.937727 6.728181 27 C 8.746701 9.653956 9.412509 8.188628 7.105141 28 C 10.133192 11.042431 10.780837 9.538574 8.477958 29 C 10.876539 11.885691 11.752871 10.567191 9.425144 30 C 10.335528 11.444084 11.473824 10.382281 9.151864 31 C 8.971732 10.103086 10.190447 9.147609 7.885789 32 H 7.821061 8.239273 7.931324 7.148459 6.671215 33 H 9.067272 10.011161 10.040316 9.114371 8.072844 34 H 5.147671 6.026648 5.858916 4.729120 3.551225 35 H 6.821826 8.091134 8.418644 7.551346 6.174629 36 H 2.940413 4.265147 5.291280 5.297008 4.296747 37 H 1.084982 2.135871 3.396186 3.876893 3.406206 38 H 2.150607 1.084546 2.158891 3.410361 3.878303 39 H 3.876753 3.410650 2.158089 1.084560 2.150668 40 H 3.399156 3.877311 3.402194 2.146234 1.083530 41 H 8.322177 9.114489 8.740084 7.463456 6.482094 42 H 11.955542 12.953983 12.793787 11.589043 10.468581 43 H 11.048364 12.209486 12.324577 11.280986 10.017863 44 H 7.056653 8.207786 8.517258 7.734761 6.504256 45 H 5.377760 6.471449 6.763543 6.034312 4.847116 46 H 6.473940 7.459179 7.335231 6.168388 4.938140 47 H 6.824458 7.978922 8.128889 7.150954 5.837725 48 H 7.862600 8.963328 8.959936 7.836857 6.554681 26 27 28 29 30 26 C 0.000000 27 C 1.398010 0.000000 28 C 2.413123 1.389587 0.000000 29 C 2.832460 2.435901 1.389671 0.000000 30 C 2.450536 2.795535 2.389654 1.394597 0.000000 31 C 1.398309 2.385173 2.727749 2.398770 1.387520 32 H 5.618910 5.565661 6.387033 7.177594 7.219820 33 H 3.041252 3.467506 3.849744 3.887879 3.501256 34 H 3.210624 3.628404 5.017580 5.901168 5.656734 35 H 2.761671 4.046696 5.004007 5.056745 4.098049 36 H 7.316404 8.353905 9.642150 10.053519 9.216125 37 H 8.356106 9.188425 10.558689 11.186843 10.522164 38 H 10.071109 10.676032 12.064931 12.877580 12.390163 39 H 8.159282 8.226182 9.525869 10.648997 10.605530 40 H 5.909499 6.172301 7.525945 8.524065 8.342384 41 H 2.150465 1.081447 2.148970 3.409424 3.876817 42 H 3.915780 3.409223 2.147434 1.083647 2.170204 43 H 3.415507 3.878821 3.388980 2.170870 1.083973 44 H 2.732349 3.971631 4.900230 4.951825 4.022211 45 H 3.465871 4.491295 5.710338 6.127880 5.422963 46 H 3.343322 3.696432 4.802146 5.514470 5.284707 47 H 4.029805 4.761393 5.692961 6.024392 5.464211 48 H 2.683895 3.214239 3.977097 4.306690 3.921053 31 32 33 34 35 31 C 0.000000 32 H 6.491297 0.000000 33 H 3.049262 4.167473 0.000000 34 H 4.450491 4.851301 4.838685 0.000000 35 H 2.822532 7.142032 4.808172 3.539943 0.000000 36 H 7.849377 8.710896 8.574747 5.297378 5.225942 37 H 9.138586 8.308518 9.271575 5.686079 6.839482 38 H 11.035425 9.003418 10.862409 7.051674 8.963157 39 H 9.445217 7.170163 9.363356 5.001028 8.085618 40 H 7.132107 6.298301 7.466986 2.757436 5.626784 41 H 3.373426 5.190072 4.011454 3.191354 4.535281 42 H 3.394554 7.950986 4.649780 6.953938 6.065721 43 H 2.135919 8.021425 4.054514 6.574243 4.563997 44 H 2.790594 5.177129 2.743159 3.623687 2.607096 45 H 4.100915 4.598783 3.821919 2.526072 3.061197 46 H 4.282304 7.317910 6.160733 2.700802 3.063311 47 H 4.465012 8.551977 6.812293 3.961024 2.527816 48 H 3.114348 7.834457 5.678155 3.792693 2.481146 36 37 38 39 40 36 H 0.000000 37 H 2.321643 0.000000 38 H 4.728234 2.462181 0.000000 39 H 6.311047 4.961387 4.304722 0.000000 40 H 4.765623 4.301806 4.961824 2.477415 0.000000 41 H 8.273453 8.875115 10.158653 7.397095 5.503464 42 H 11.118314 12.270433 13.950225 11.630864 9.548587 43 H 9.709279 11.150084 13.123052 11.558359 9.252050 44 H 6.019467 7.075379 9.016884 8.245367 6.061564 45 H 4.815304 5.491847 7.294973 6.600711 4.531565 46 H 5.846480 6.913441 8.486731 6.389756 4.053097 47 H 5.426597 7.017045 8.912621 7.562989 5.171426 48 H 6.740958 8.147364 9.955680 8.096772 5.710958 41 42 43 44 45 41 H 0.000000 42 H 4.290659 0.000000 43 H 4.960195 2.535919 0.000000 44 H 4.460812 5.948357 4.496694 0.000000 45 H 4.572898 7.183223 6.066228 1.774926 0.000000 46 H 3.534477 6.477714 6.118792 4.773090 4.395291 47 H 4.928733 6.947001 6.045297 4.953920 4.848705 48 H 3.564502 5.210703 4.623038 4.450636 4.752415 46 47 48 46 H 0.000000 47 H 1.778646 0.000000 48 H 1.773182 1.774365 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320820 0.0727677 0.0651053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8738494917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8152091822 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000548 0.000227 -0.000343 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120054 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005203 -0.000013287 -0.000028136 2 9 0.000011028 0.000018687 0.000003896 3 9 0.000005163 -0.000001051 -0.000003524 4 8 0.000036042 0.000067687 0.000035281 5 7 -0.000040779 0.000078451 0.000039478 6 7 0.000016096 -0.000023933 -0.000030805 7 7 0.000007414 -0.000001785 -0.000005151 8 7 -0.000000295 0.000023202 0.000006994 9 7 0.027138746 -0.015860724 0.024745220 10 6 -0.000002268 -0.000000761 -0.000001143 11 6 -0.000000838 -0.000009425 -0.000001155 12 6 -0.000002710 -0.000030841 -0.000007622 13 6 -0.000003305 -0.000056826 -0.000007451 14 6 -0.000022856 -0.000010181 0.000015982 15 6 -0.000010014 0.000001816 0.000002958 16 6 -0.000033323 0.000016897 0.000001200 17 6 0.000021149 -0.000023629 -0.000012574 18 6 -0.000041331 -0.000009441 -0.000010210 19 6 -0.026546077 0.015525967 -0.024206849 20 6 0.000081059 -0.000029388 0.000070806 21 6 -0.000063064 0.000035727 -0.000129666 22 6 0.000403722 -0.000162512 -0.000155395 23 6 -0.000770372 0.000432047 -0.000703163 24 6 -0.000081710 -0.000045889 0.000457449 25 6 -0.000102402 0.000103320 -0.000035090 26 6 0.000015506 0.000014603 0.000006450 27 6 -0.000004766 -0.000007140 -0.000002726 28 6 -0.000010424 -0.000009039 -0.000001219 29 6 0.000013757 0.000023053 0.000009265 30 6 -0.000004702 -0.000006975 -0.000001973 31 6 -0.000002870 -0.000004949 -0.000001220 32 1 0.000000880 -0.000001541 -0.000001650 33 1 -0.000003006 0.000007173 0.000005824 34 1 -0.000040544 -0.000065956 -0.000019433 35 1 0.000023101 0.000020415 -0.000025482 36 1 0.000009871 0.000031535 0.000008843 37 1 -0.000015448 -0.000006535 -0.000010975 38 1 -0.000007309 0.000002940 0.000018059 39 1 0.000016363 -0.000001735 -0.000010121 40 1 -0.000016291 -0.000007918 -0.000006688 41 1 0.000008543 0.000015711 0.000007390 42 1 -0.000009283 -0.000017942 -0.000007890 43 1 0.000001038 0.000001046 -0.000000323 44 1 -0.000009184 -0.000017217 -0.000011596 45 1 0.000031416 0.000009071 0.000006096 46 1 0.000005693 0.000004593 -0.000007427 47 1 0.000006617 -0.000005410 0.000008577 48 1 -0.000002833 -0.000001912 -0.000003108 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138746 RMS 0.004665126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040005083 RMS 0.002481859 Search for a local minimum. Step number 120 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311925 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31662 -0.00002 0.00000 -0.00002 -0.00002 3.31660 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58091 -0.00000 0.00000 -0.00000 -0.00000 2.58091 R4 2.54677 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66331 -0.00000 0.00000 -0.00000 -0.00000 2.66331 R6 1.84279 0.00001 0.00000 0.00002 0.00002 1.84280 R7 2.57168 -0.00000 0.00000 -0.00000 -0.00000 2.57167 R8 2.55913 -0.00000 0.00000 -0.00000 -0.00000 2.55913 R9 2.73522 0.00001 0.00000 0.00001 0.00001 2.73523 R10 2.50382 0.00000 0.00000 0.00000 0.00000 2.50382 R11 2.57875 -0.00000 0.00000 -0.00000 -0.00000 2.57875 R12 2.49805 0.00000 0.00000 0.00000 0.00000 2.49805 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46455 R14 2.61736 0.00000 0.00000 0.00001 0.00001 2.61737 R15 2.16802 0.04001 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94980 -0.00000 0.00000 -0.00000 -0.00000 2.94980 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06026 R21 2.97282 -0.00000 0.00000 -0.00000 -0.00000 2.97282 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91127 -0.00000 0.00000 -0.00000 -0.00000 2.91127 R24 2.84916 -0.00000 0.00000 -0.00000 -0.00000 2.84916 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06295 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06600 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06482 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59522 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78234 0.00005 0.00000 0.00007 0.00007 2.78240 R32 2.70675 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65635 -0.00012 0.00000 -0.00014 -0.00014 2.65621 R34 2.65562 -0.00011 0.00000 -0.00014 -0.00014 2.65548 R35 2.62251 0.00012 0.00000 0.00015 0.00015 2.62266 R36 2.05032 0.00001 0.00000 0.00001 0.00001 2.05033 R37 2.65627 -0.00034 0.00000 -0.00042 -0.00042 2.65585 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65429 -0.00034 0.00000 -0.00043 -0.00043 2.65386 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04757 0.00000 0.00000 0.00000 0.00000 2.04758 R43 2.64186 -0.00000 0.00000 -0.00000 -0.00000 2.64186 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63541 0.00000 0.00000 0.00000 0.00000 2.63541 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55633 A2 1.86838 -0.00001 0.00000 -0.00001 -0.00001 1.86837 A3 1.91209 -0.00000 0.00000 -0.00000 -0.00000 1.91209 A4 2.10173 0.00001 0.00000 0.00001 0.00001 2.10174 A5 2.26510 -0.00000 0.00000 -0.00001 -0.00001 2.26510 A6 1.78298 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78655 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.96719 0.00001 0.00000 0.00002 0.00002 1.96720 A9 2.01418 0.00000 0.00000 0.00000 0.00000 2.01418 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14793 -0.00000 0.00000 -0.00000 -0.00000 2.14793 A12 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14234 A14 2.21195 -0.00000 0.00000 -0.00000 -0.00000 2.21195 A15 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A16 1.90960 -0.00001 0.00000 -0.00001 -0.00001 1.90959 A17 1.85669 0.00000 0.00000 0.00000 0.00000 1.85669 A18 1.92426 -0.00000 0.00000 -0.00000 -0.00000 1.92426 A19 1.91608 -0.00000 0.00000 -0.00000 -0.00000 1.91608 A20 1.90089 0.00001 0.00000 0.00001 0.00001 1.90090 A21 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A22 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A23 1.86757 0.00000 0.00000 0.00000 0.00000 1.86757 A24 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92908 -0.00000 0.00000 -0.00000 -0.00000 1.92907 A27 1.93800 0.00000 0.00000 0.00000 0.00000 1.93800 A28 1.92610 -0.00001 0.00000 -0.00001 -0.00001 1.92609 A29 1.88509 -0.00001 0.00000 -0.00001 -0.00001 1.88508 A30 1.91515 0.00000 0.00000 0.00001 0.00001 1.91516 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90624 A32 1.89236 0.00001 0.00000 0.00001 0.00001 1.89237 A33 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A34 1.93016 -0.00000 0.00000 -0.00000 -0.00000 1.93016 A35 1.92716 0.00000 0.00000 0.00001 0.00001 1.92716 A36 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A37 1.89438 -0.00000 0.00000 -0.00000 -0.00000 1.89437 A38 1.89418 0.00000 0.00000 0.00000 0.00000 1.89419 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13891 0.00001 0.00000 0.00001 0.00001 2.13892 A41 2.16325 -0.00001 0.00000 -0.00001 -0.00001 2.16324 A42 1.93153 0.00001 0.00000 0.00002 0.00002 1.93154 A43 2.11033 -0.00001 0.00000 -0.00001 -0.00001 2.11032 A44 2.24100 -0.00001 0.00000 -0.00001 -0.00001 2.24099 A45 1.98864 -0.00002 0.00000 -0.00002 -0.00002 1.98862 A46 2.08394 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21054 0.00001 0.00000 0.00001 0.00001 2.21055 A48 2.11812 0.00004 0.00000 0.00004 0.00004 2.11817 A49 2.09336 0.00004 0.00000 0.00005 0.00005 2.09341 A50 2.07170 -0.00007 0.00000 -0.00009 -0.00009 2.07161 A51 2.11030 -0.00002 0.00000 -0.00003 -0.00003 2.11027 A52 2.09617 -0.00000 0.00000 -0.00000 -0.00000 2.09617 A53 2.07652 0.00003 0.00000 0.00003 0.00003 2.07655 A54 2.09344 0.00007 0.00000 0.00009 0.00009 2.09352 A55 2.10126 -0.00004 0.00000 -0.00005 -0.00005 2.10121 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09613 0.00001 0.00000 0.00001 0.00001 2.09614 A58 2.09965 0.00001 0.00000 0.00001 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-0.00001 -0.00001 3.13370 D122 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00177 D123 -0.00792 -0.00001 0.00000 -0.00001 -0.00001 -0.00793 D124 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032635 0.000006 NO RMS Displacement 0.003119 0.000004 NO Predicted change in Energy=-2.398658D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012280 7.924369 6.659294 2 9 0 -2.052649 10.790165 2.832668 3 9 0 2.377239 9.531073 -0.064630 4 8 0 1.079631 8.397226 4.426787 5 7 0 1.116238 11.145861 5.106786 6 7 0 2.108585 10.852664 5.990670 7 7 0 2.786339 12.452871 4.524728 8 7 0 -0.512189 7.354640 6.481117 9 7 0 3.798064 4.318300 12.036833 10 6 0 3.079773 11.664509 5.599229 11 6 0 1.546760 12.092814 4.239675 12 6 0 -0.122053 10.396535 5.120064 13 6 0 -0.071030 9.166283 4.160642 14 6 0 -1.365899 8.292184 4.345179 15 6 0 -1.340737 7.063405 3.416281 16 6 0 -1.496190 7.843921 5.778801 17 6 0 -2.217502 7.249140 8.039591 18 6 0 -0.890997 7.017366 7.769960 19 6 0 3.001978 4.783757 11.310728 20 6 0 0.108048 6.453216 8.692759 21 6 0 -0.127772 6.390647 10.077026 22 6 0 0.814263 5.843184 10.936670 23 6 0 2.026960 5.349394 10.426048 24 6 0 2.277253 5.417156 9.045832 25 6 0 1.326598 5.963191 8.193100 26 6 0 0.043210 9.656905 2.717842 27 6 0 1.171281 9.352390 1.950277 28 6 0 1.279454 9.839943 0.653534 29 6 0 0.299311 10.635157 0.072037 30 6 0 -0.831140 10.947108 0.826803 31 6 0 -0.936196 10.456317 2.120365 32 1 0 4.031959 11.694542 6.110386 33 1 0 0.930609 12.475193 3.438303 34 1 0 0.969310 8.016526 5.317769 35 1 0 -2.230475 8.912723 4.097438 36 1 0 -2.763568 7.041525 8.947704 37 1 0 -1.047247 6.791095 10.491034 38 1 0 0.624913 5.802072 12.003780 39 1 0 3.214169 5.039593 8.650951 40 1 0 1.518296 6.009950 7.127686 41 1 0 1.961226 8.747311 2.373828 42 1 0 0.426078 10.997217 -0.941439 43 1 0 -1.630402 11.562768 0.430395 44 1 0 -0.947524 11.055318 4.845911 45 1 0 -0.265762 10.058298 6.146499 46 1 0 -0.443961 6.472240 3.611362 47 1 0 -2.222035 6.438024 3.582015 48 1 0 -1.329301 7.376927 2.369636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876139 0.000000 3 F 8.765818 5.440915 0.000000 4 O 4.685234 4.251888 4.810637 0.000000 5 N 5.461954 3.916628 5.562482 2.831736 0.000000 6 N 5.936769 5.224247 6.203663 3.087661 1.360870 7 N 7.660788 5.389199 5.455866 4.401215 2.199160 8 N 2.570368 5.242807 7.478801 2.800205 4.349013 9 N 9.396938 12.681976 13.252817 9.052089 10.091250 10 C 7.226721 5.895769 6.092980 4.006286 2.089729 11 C 6.634405 4.078272 5.077327 3.729690 1.354235 12 C 4.102955 3.018995 5.820356 2.433498 1.447421 13 C 4.054203 2.885710 4.896939 1.409362 2.494698 14 C 2.863736 2.999871 5.915433 2.449144 3.858046 15 C 3.748659 3.838771 5.659459 2.942513 5.055787 16 C 1.755069 4.203534 7.210799 2.961240 4.263706 17 C 1.729979 6.299054 9.591521 5.024096 5.907588 18 C 2.560484 6.321415 8.853298 4.118761 5.307161 19 C 8.226214 11.554380 12.342046 8.008822 9.084122 20 C 4.004463 7.603841 9.555851 4.787658 5.991374 21 C 4.727958 8.691469 10.908279 6.116321 6.990201 22 C 6.104893 9.917996 11.707777 6.998009 7.886515 23 C 6.798005 10.193361 11.298826 6.795429 7.919785 24 C 6.321459 9.285509 9.996741 5.625895 7.048552 25 C 5.002463 7.965752 9.056696 4.491173 6.035697 26 C 5.279464 2.385390 3.633962 2.362510 3.012545 27 C 6.458813 3.638618 2.355018 2.655906 3.630856 28 C 7.626110 4.093222 1.347698 4.044601 4.643653 29 C 7.855377 3.629990 2.357003 4.957931 5.126098 30 C 6.921869 2.353766 3.618494 4.807580 4.706382 31 C 5.596674 1.365760 4.075430 3.690934 3.688721 32 H 8.008546 6.970207 6.749039 4.735297 3.132043 33 H 6.828700 3.479360 4.799075 4.198704 2.141359 34 H 4.202527 4.795940 5.765964 0.975168 3.139879 35 H 2.855025 2.270694 6.239887 3.366156 4.148032 36 H 2.465379 7.207730 10.669954 6.086608 6.830162 37 H 4.452853 8.697928 11.430513 6.624074 7.254983 38 H 6.804179 10.777741 12.752358 8.021996 8.738765 39 H 7.145439 9.729382 9.840488 5.802889 7.365387 40 H 4.940699 7.351821 8.053912 3.631304 5.533829 41 H 6.616510 4.527138 2.594885 2.261506 3.733109 42 H 8.890210 4.520049 2.593337 6.000411 6.089289 43 H 7.344842 2.558540 4.520400 5.773741 5.439345 44 H 4.165862 2.311872 6.122972 3.369046 2.082155 45 H 3.515674 3.835371 6.770639 2.743474 2.042969 46 H 4.242031 4.673192 5.552346 2.586856 5.149101 47 H 3.507613 4.419428 6.634629 3.931045 5.969315 48 H 4.640396 3.519634 4.929952 3.328037 5.260942 6 7 8 9 10 6 N 0.000000 7 N 2.273543 0.000000 8 N 4.398315 6.379632 0.000000 9 N 9.061365 11.118747 7.659218 0.000000 10 C 1.324962 1.364613 5.679339 9.794155 0.000000 11 C 2.218018 1.321913 5.631485 11.238643 2.093314 12 C 2.437571 3.611327 3.355264 10.007694 3.476931 13 C 3.308112 4.370214 2.976790 10.025328 4.270623 14 C 4.619062 5.880870 2.483956 10.080664 5.719197 15 C 5.734439 6.878063 3.188186 10.404652 6.743615 16 C 4.700195 6.415230 1.304186 8.923121 5.963940 17 C 5.991536 8.029415 2.312589 7.794537 7.315188 18 C 5.183906 7.321137 1.385051 6.890461 6.486527 19 C 8.119902 10.242637 6.502611 1.173725 8.942708 20 C 5.537019 7.780847 2.467513 5.418202 6.749715 21 C 6.450519 8.721847 3.742676 4.852592 7.625788 22 C 7.157729 9.417540 4.888346 3.526854 8.216365 23 C 7.068609 9.266155 5.102036 2.606644 8.017935 24 C 6.237565 8.378594 4.255889 3.530784 7.180009 25 C 5.419331 7.596297 2.871959 4.856758 6.504369 26 C 4.050558 4.313585 4.446474 11.377312 4.642583 27 C 4.410685 4.341565 5.230066 11.575001 4.722615 28 C 5.495278 4.907569 6.583877 12.900055 5.570466 29 C 6.192818 5.414411 7.245455 13.974988 6.272191 30 C 5.942762 5.387775 6.706625 13.821555 6.211759 31 C 4.940348 4.860499 5.368086 12.586692 5.448874 32 H 2.102964 2.154285 6.294559 9.465010 1.081130 33 H 3.245736 2.150476 6.128657 12.193929 3.153682 34 H 3.129605 4.859184 1.996574 8.174628 4.223868 35 H 5.116165 6.154969 3.325967 10.976611 6.166558 36 H 6.856144 8.924508 3.354222 7.746850 8.168776 37 H 6.834391 9.074629 4.084520 5.655197 8.044391 38 H 7.991700 10.239195 5.848357 3.503079 9.022904 39 H 6.487774 8.495025 4.894218 3.510753 7.295244 40 H 5.009304 7.063607 2.519744 5.670868 6.062048 41 H 4.187573 4.363296 4.992708 10.787204 4.490479 42 H 7.134834 6.129334 8.321240 14.980445 7.089972 43 H 6.738021 6.087975 7.454527 14.719374 6.993779 44 H 3.269763 3.999756 4.069206 10.936973 4.142189 45 H 2.508551 4.204693 2.735409 9.173782 3.751270 46 H 5.600421 6.858354 3.003128 9.675886 6.582399 47 H 6.636636 7.883584 3.488345 10.593336 7.713266 48 H 6.083724 6.880996 4.191950 11.362208 6.946478 11 12 13 14 15 11 C 0.000000 12 C 2.537200 0.000000 13 C 3.344857 1.560966 0.000000 14 C 4.789519 2.564350 1.573146 0.000000 15 C 5.857523 3.936728 2.566774 1.540579 0.000000 16 C 5.448077 2.972882 2.529459 1.507709 2.492965 17 C 7.215969 4.777095 4.830013 3.932156 4.709375 18 C 6.645731 4.362568 4.279879 3.685080 4.377089 19 C 10.273255 8.921164 8.931609 8.939031 9.293991 20 C 7.328363 5.326054 5.285157 4.945278 5.505682 21 C 8.330272 6.373276 6.535364 6.164647 6.803632 22 C 9.189351 7.445979 7.598769 7.361960 7.917652 23 C 9.163816 7.631864 7.630565 7.559660 7.963420 24 C 8.258158 6.779567 6.590559 6.605639 6.891432 25 C 7.297281 5.585398 5.336092 5.242159 5.580604 26 C 3.241957 2.518935 1.528212 2.548780 3.021485 27 C 3.590578 3.579177 2.542378 3.646488 3.701197 28 C 4.243499 4.714224 3.818040 4.798093 4.712467 29 C 4.588038 5.071200 4.360210 5.149970 5.160536 30 C 4.314480 4.386118 3.855332 4.439996 4.695555 31 C 3.651665 3.108794 2.564260 3.133356 3.654437 32 H 3.135984 4.463337 5.198857 6.620337 7.587588 33 H 1.080764 2.873541 3.531846 4.857359 5.869152 34 H 4.255803 2.625758 1.934733 2.544625 3.140130 35 H 4.939707 2.773609 2.175199 1.092674 2.162310 36 H 8.140023 5.734503 5.889000 4.969996 5.711530 37 H 8.597475 6.534715 6.831426 6.334535 7.086072 38 H 10.035167 8.309789 8.562539 8.295671 8.899432 39 H 8.484547 7.231484 6.927119 7.077856 7.228054 40 H 6.733695 5.095431 4.614298 4.611888 4.801913 41 H 3.852993 3.821231 2.738303 3.893986 3.850352 42 H 5.412965 6.115806 5.443405 6.202960 6.130761 43 H 4.988579 5.062432 4.699950 5.108055 5.407744 44 H 2.768641 1.091127 2.192325 2.839133 4.258383 45 H 3.325729 1.090241 2.185690 2.752128 4.192737 46 H 5.995715 4.216622 2.774645 2.168099 1.091669 47 H 6.827370 4.737651 3.522078 2.180206 1.093278 48 H 5.831668 4.259147 2.827144 2.177569 1.092654 16 17 18 19 20 16 C 0.000000 17 C 2.446473 0.000000 18 C 2.239233 1.373330 0.000000 19 C 7.758888 6.634865 5.716757 0.000000 20 C 3.605384 2.543287 1.472384 4.244489 0.000000 21 C 4.739126 3.042224 2.509551 3.728197 1.405604 22 C 5.995394 4.422825 3.783473 2.459351 2.430230 23 C 6.342882 5.226822 4.283854 1.432922 2.811572 24 C 5.549914 4.956965 3.771780 2.460930 2.429718 25 C 4.163426 3.773311 2.491597 3.730626 1.405221 26 C 3.876356 6.263319 5.776141 10.312108 6.779931 27 C 4.903925 7.279235 6.601063 10.575533 7.415978 28 C 6.160899 8.572911 7.957469 11.920902 8.801776 29 C 6.601664 9.015618 8.588554 12.955750 9.583426 30 C 5.881696 8.223216 7.978338 12.751171 9.107711 31 C 4.530162 6.853100 6.614103 11.495648 7.766056 32 H 6.745195 7.908173 6.990397 8.709958 7.038268 33 H 5.728522 7.641602 7.202039 11.199278 8.034308 34 H 2.514166 4.260630 3.236093 7.106201 3.817887 35 H 2.123322 4.278814 4.344421 9.821328 5.712691 36 H 3.506000 1.079797 2.212281 6.627437 2.942326 37 H 4.849240 2.754791 2.734933 4.593205 2.163946 38 H 6.886116 5.088037 4.658343 2.677261 3.413796 39 H 6.188779 5.895669 4.641133 2.680464 3.412926 40 H 3.777574 4.040217 2.689256 4.604640 2.152844 41 H 4.935958 7.197719 6.343983 9.831638 6.973236 42 H 7.668117 10.084418 9.667593 13.977050 10.656775 43 H 6.515619 8.766524 8.664676 13.630686 9.868961 44 H 3.388862 5.128297 4.985811 9.834882 6.090305 45 H 2.559808 3.909533 3.503399 8.072680 4.429422 46 H 2.772451 4.833036 4.217930 8.602656 5.111327 47 H 2.707262 4.530774 4.432401 9.474171 5.616869 48 H 3.445046 5.740525 5.429999 10.267796 6.549893 21 22 23 24 25 21 C 0.000000 22 C 1.387852 0.000000 23 C 2.418448 1.405417 0.000000 24 C 2.791986 2.428396 1.404363 0.000000 25 C 2.418075 2.793576 2.419362 1.388903 0.000000 26 C 8.053277 9.093301 9.050213 7.937876 6.728228 27 C 8.746629 9.653872 9.412484 8.188781 7.105183 28 C 10.133121 11.042345 10.780809 9.538727 8.478000 29 C 10.876492 11.885640 11.752855 10.567345 9.425192 30 C 10.335506 11.444073 11.473824 10.382432 9.151917 31 C 8.971716 10.103086 10.190453 9.147759 7.885843 32 H 7.821055 8.239234 7.931322 7.148525 6.671211 33 H 9.067222 10.011123 10.040297 9.114478 8.072859 34 H 5.147582 6.026566 5.858902 4.729259 3.551248 35 H 6.821855 8.091205 8.418692 7.551503 6.174702 36 H 2.940482 4.265311 5.291310 5.296988 4.296707 37 H 1.084987 2.135965 3.396097 3.876676 3.406033 38 H 2.150660 1.084559 2.158678 3.409963 3.878093 39 H 3.876546 3.410252 2.157872 1.084572 2.150718 40 H 3.398982 3.877091 3.402098 2.146324 1.083532 41 H 8.322081 9.114370 8.740046 7.463608 6.482129 42 H 11.955493 12.953927 12.793767 11.589198 10.468627 43 H 11.048359 12.209498 12.324585 11.281138 10.017919 44 H 7.056608 8.207776 8.517221 7.734817 6.504234 45 H 5.377708 6.471428 6.763497 6.034339 4.847069 46 H 6.473904 7.459153 7.335269 6.168603 4.938251 47 H 6.824467 7.978965 8.128952 7.151158 5.837839 48 H 7.862588 8.963331 8.959975 7.837061 6.554783 26 27 28 29 30 26 C 0.000000 27 C 1.398010 0.000000 28 C 2.413125 1.389587 0.000000 29 C 2.832463 2.435900 1.389671 0.000000 30 C 2.450538 2.795534 2.389653 1.394598 0.000000 31 C 1.398311 2.385172 2.727749 2.398772 1.387521 32 H 5.618847 5.565578 6.386944 7.177508 7.219739 33 H 3.041264 3.467570 3.849828 3.887932 3.501248 34 H 3.210627 3.628406 5.017582 5.901172 5.656740 35 H 2.761654 4.046672 5.003980 5.056723 4.098038 36 H 7.316379 8.353869 9.642118 10.053501 9.216121 37 H 8.356104 9.188396 10.558666 11.186846 10.522191 38 H 10.071086 10.675964 12.064863 12.877547 12.390170 39 H 8.159433 8.226338 9.526026 10.649155 10.605685 40 H 5.909559 6.172348 7.525991 8.524121 8.342451 41 H 2.150464 1.081447 2.148970 3.409423 3.876816 42 H 3.915783 3.409223 2.147433 1.083647 2.170204 43 H 3.415509 3.878820 3.388979 2.170869 1.083973 44 H 2.732360 3.971649 4.900265 4.951869 4.022249 45 H 3.465872 4.491290 5.710345 6.127900 5.422988 46 H 3.343323 3.696414 4.802118 5.514450 5.284707 47 H 4.029805 4.761376 5.692933 6.024372 5.464213 48 H 2.683903 3.214222 3.977066 4.306669 3.921057 31 32 33 34 35 31 C 0.000000 32 H 6.491227 0.000000 33 H 3.049226 4.167471 0.000000 34 H 4.450498 4.851378 4.838760 0.000000 35 H 2.822527 7.142027 4.808129 3.539915 0.000000 36 H 7.849373 8.710920 8.574683 5.297304 5.225960 37 H 9.138615 8.308562 9.271563 5.686022 6.839547 38 H 11.035441 9.003403 10.862384 7.051607 8.963238 39 H 9.445369 7.170188 9.363466 5.001162 8.085776 40 H 7.132179 6.298252 7.467013 2.757450 5.626880 41 H 3.373425 5.189987 4.011531 3.191353 4.535256 42 H 3.394555 7.950904 4.649850 6.953942 6.065696 43 H 2.135920 8.021346 4.054480 6.574250 4.563993 44 H 2.790615 5.177138 2.743135 3.623694 2.607084 45 H 4.100934 4.598805 3.821912 2.526070 3.061224 46 H 4.282318 7.317883 6.160750 2.700736 3.063309 47 H 4.465030 8.551964 6.812285 3.960959 2.527819 48 H 3.114372 7.834418 5.678165 3.792649 2.481146 36 37 38 39 40 36 H 0.000000 37 H 2.321710 0.000000 38 H 4.728387 2.462253 0.000000 39 H 6.311033 4.961182 4.304310 0.000000 40 H 4.765603 4.301664 4.961617 2.477482 0.000000 41 H 8.273405 8.875062 10.158550 7.397250 5.503498 42 H 11.118295 12.270435 13.950189 11.631022 9.548641 43 H 9.709287 11.150130 13.123083 11.558513 9.252124 44 H 6.019406 7.075377 9.016887 8.245421 6.061559 45 H 4.815257 5.491840 7.294964 6.600727 4.531524 46 H 5.846470 6.913429 8.486713 6.389980 4.053232 47 H 5.426610 7.017074 8.912669 7.563203 5.171567 48 H 6.740964 8.147384 9.955695 8.096985 5.711083 41 42 43 44 45 41 H 0.000000 42 H 4.290658 0.000000 43 H 4.960194 2.535919 0.000000 44 H 4.460820 5.948409 4.496733 0.000000 45 H 4.572878 7.183250 6.066261 1.774931 0.000000 46 H 3.534454 6.477684 6.118797 4.773080 4.395280 47 H 4.928712 6.946970 6.045308 4.953909 4.848708 48 H 3.564483 5.210669 4.623049 4.450646 4.752427 46 47 48 46 H 0.000000 47 H 1.778646 0.000000 48 H 1.773181 1.774367 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319410 0.0727154 0.0650544 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0029317983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9443055787 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000519 -0.000244 0.000374 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157056 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003505 -0.000028235 0.000004533 2 9 0.000007905 0.000016121 0.000008739 3 9 -0.000002323 0.000000708 0.000002252 4 8 0.000030668 0.000057128 0.000048092 5 7 -0.000047013 0.000074846 0.000038191 6 7 0.000017307 -0.000028243 -0.000025937 7 7 -0.000000952 -0.000005861 -0.000005322 8 7 0.000007446 0.000011265 0.000001332 9 7 -0.015867532 0.009276353 -0.014470826 10 6 0.000000403 -0.000001562 0.000001080 11 6 0.000002694 -0.000003434 -0.000005636 12 6 0.000004278 -0.000026026 -0.000010053 13 6 0.000001311 -0.000047562 -0.000009409 14 6 -0.000023477 -0.000005279 0.000012396 15 6 -0.000011292 -0.000003985 0.000005450 16 6 -0.000001467 0.000007947 0.000002817 17 6 -0.000017334 -0.000011568 -0.000004936 18 6 0.000017306 -0.000022968 -0.000000204 19 6 0.015525220 -0.009067694 0.014159038 20 6 -0.000039553 0.000034623 -0.000039719 21 6 0.000029504 -0.000038046 0.000071177 22 6 -0.000234356 0.000102111 0.000092016 23 6 0.000440505 -0.000275477 0.000408286 24 6 0.000035095 -0.000001389 -0.000271409 25 6 0.000090253 0.000010559 0.000030074 26 6 0.000012989 0.000014377 0.000003550 27 6 -0.000003486 -0.000009451 -0.000001646 28 6 -0.000002093 -0.000010773 -0.000005963 29 6 0.000011911 0.000023141 0.000009769 30 6 -0.000003771 -0.000007473 -0.000002540 31 6 -0.000000165 -0.000004725 -0.000002824 32 1 0.000000470 -0.000001464 -0.000001445 33 1 -0.000002984 0.000007756 0.000005641 34 1 -0.000031682 -0.000055282 -0.000034029 35 1 0.000021869 0.000021241 -0.000024660 36 1 0.000005356 0.000032022 0.000012594 37 1 -0.000000210 -0.000016380 0.000005721 38 1 0.000005068 0.000001511 -0.000010183 39 1 -0.000007515 0.000005795 0.000007009 40 1 0.000001778 -0.000015723 0.000002056 41 1 0.000009186 0.000015716 0.000005760 42 1 -0.000009151 -0.000017616 -0.000007327 43 1 0.000001195 0.000000988 -0.000000070 44 1 -0.000010203 -0.000017664 -0.000011433 45 1 0.000031880 0.000011838 0.000008317 46 1 0.000005669 0.000004813 -0.000008270 47 1 0.000006144 -0.000006787 0.000006706 48 1 -0.000003344 -0.000000191 0.000001242 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867532 RMS 0.002727957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023392951 RMS 0.001451286 Search for a local minimum. Step number 121 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312233 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31660 0.00001 0.00000 0.00002 0.00002 3.31662 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58091 0.00000 0.00000 0.00000 0.00000 2.58092 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54677 R5 2.66331 0.00000 0.00000 0.00000 0.00000 2.66331 R6 1.84280 -0.00001 0.00000 -0.00001 -0.00001 1.84279 R7 2.57167 0.00000 0.00000 0.00000 0.00000 2.57168 R8 2.55913 0.00000 0.00000 0.00000 0.00000 2.55914 R9 2.73523 -0.00000 0.00000 -0.00001 -0.00001 2.73522 R10 2.50382 -0.00000 0.00000 -0.00000 -0.00000 2.50381 R11 2.57875 0.00000 0.00000 0.00000 0.00000 2.57875 R12 2.49805 -0.00000 0.00000 -0.00001 -0.00001 2.49805 R13 2.46455 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61737 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94980 0.00000 0.00000 0.00000 0.00000 2.94980 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06026 R21 2.97282 0.00001 0.00000 0.00001 0.00001 2.97283 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91127 0.00000 0.00000 0.00000 0.00000 2.91127 R24 2.84916 -0.00000 0.00000 -0.00000 -0.00000 2.84916 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R28 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59522 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78240 -0.00003 0.00000 -0.00007 -0.00007 2.78234 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70675 R33 2.65621 0.00007 0.00000 0.00015 0.00015 2.65635 R34 2.65548 0.00007 0.00000 0.00014 0.00014 2.65562 R35 2.62266 -0.00007 0.00000 -0.00015 -0.00015 2.62251 R36 2.05033 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R37 2.65585 0.00020 0.00000 0.00042 0.00042 2.65627 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65386 0.00020 0.00000 0.00043 0.00043 2.65429 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R43 2.64186 0.00000 0.00000 0.00000 0.00000 2.64186 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63541 -0.00000 0.00000 -0.00000 -0.00000 2.63541 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55633 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Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032683 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-5.650402D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.011752 7.923871 6.659871 2 9 0 -2.052519 10.789863 2.833339 3 9 0 2.377078 9.530956 -0.064482 4 8 0 1.080030 8.397044 4.427089 5 7 0 1.116502 11.145692 5.107105 6 7 0 2.109013 10.852507 5.990812 7 7 0 2.786425 12.452833 4.524842 8 7 0 -0.511620 7.354345 6.481548 9 7 0 3.780769 4.328992 12.020265 10 6 0 3.080085 11.664434 5.599255 11 6 0 1.546824 12.092717 4.239971 12 6 0 -0.121718 10.396257 5.120519 13 6 0 -0.070703 9.166033 4.161058 14 6 0 -1.365512 8.291851 4.345675 15 6 0 -1.340342 7.063083 3.416761 16 6 0 -1.495693 7.843556 5.779296 17 6 0 -2.216865 7.248703 8.040118 18 6 0 -0.890350 7.017029 7.770400 19 6 0 3.002562 4.783905 11.310571 20 6 0 0.108763 6.452962 8.693122 21 6 0 -0.127074 6.390327 10.077462 22 6 0 0.814929 5.842974 10.937081 23 6 0 2.027844 5.349249 10.426301 24 6 0 2.278135 5.417098 9.045858 25 6 0 1.327390 5.963073 8.193313 26 6 0 0.043369 9.656687 2.718257 27 6 0 1.171374 9.352233 1.950569 28 6 0 1.279366 9.839777 0.653807 29 6 0 0.299110 10.634933 0.072418 30 6 0 -0.831263 10.946839 0.827317 31 6 0 -0.936141 10.456053 2.120895 32 1 0 4.032355 11.694496 6.110254 33 1 0 0.930522 12.475100 3.438717 34 1 0 0.969771 8.016253 5.318033 35 1 0 -2.230130 8.912357 4.097990 36 1 0 -2.762862 7.041073 8.948271 37 1 0 -1.046591 6.790661 10.491477 38 1 0 0.625598 5.801810 12.004180 39 1 0 3.215056 5.039655 8.650905 40 1 0 1.519001 6.009906 7.127889 41 1 0 1.961405 8.747207 2.374034 42 1 0 0.425731 10.996972 -0.941083 43 1 0 -1.630601 11.562457 0.430998 44 1 0 -0.947276 11.054976 4.846474 45 1 0 -0.265264 10.057982 6.146964 46 1 0 -0.443515 6.471970 3.611771 47 1 0 -2.221588 6.437642 3.582548 48 1 0 -1.328993 7.376619 2.370121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876104 0.000000 3 F 8.765793 5.440913 0.000000 4 O 4.685284 4.251880 4.810644 0.000000 5 N 5.462023 3.916544 5.562530 2.831752 0.000000 6 N 5.936901 5.224165 6.203623 3.087610 1.360873 7 N 7.660855 5.389065 5.455898 4.401223 2.199157 8 N 2.570374 5.242764 7.478818 2.800245 4.349044 9 N 9.369916 12.655817 13.231473 9.027700 10.067646 10 C 7.226839 5.895658 6.092936 4.006249 2.089729 11 C 6.634441 4.078150 5.077426 3.729733 1.354236 12 C 4.102998 3.018958 5.820392 2.433494 1.447419 13 C 4.054232 2.885698 4.896937 1.409363 2.494697 14 C 2.863742 2.999867 5.915390 2.449157 3.858054 15 C 3.748644 3.838811 5.659387 2.942518 5.055793 16 C 1.755078 4.203503 7.210784 2.961277 4.263742 17 C 1.729965 6.298997 9.591534 5.024160 5.907657 18 C 2.560466 6.321351 8.853321 4.118806 5.307207 19 C 8.225592 11.553736 12.341699 8.008322 9.083641 20 C 4.004410 7.603743 9.555885 4.787678 5.991392 21 C 4.727901 8.691407 10.908407 6.116431 6.990309 22 C 6.104764 9.917893 11.707942 6.998110 7.886595 23 C 6.797956 10.193268 11.298901 6.795436 7.919794 24 C 6.321372 9.285287 9.996595 5.625705 7.048401 25 C 5.002433 7.965614 9.056645 4.491086 6.035619 26 C 5.279464 2.385389 3.633956 2.362514 3.012531 27 C 6.458815 3.638619 2.355014 2.655915 3.630872 28 C 7.626087 4.093224 1.347695 4.044610 4.643684 29 C 7.855330 3.629993 2.357001 4.957937 5.126117 30 C 6.921817 2.353770 3.618491 4.807582 4.706370 31 C 5.596643 1.365762 4.075425 3.690934 3.688685 32 H 8.008691 6.970095 6.748942 4.735236 3.132043 33 H 6.828693 3.479230 4.799262 4.198782 2.141362 34 H 4.202569 4.795920 5.765961 0.975162 3.139970 35 H 2.855044 2.270664 6.239807 3.366157 4.148017 36 H 2.465371 7.207663 10.669968 6.086671 6.830221 37 H 4.452778 8.697849 11.430617 6.624182 7.255117 38 H 6.804049 10.777629 12.752522 8.022098 8.738861 39 H 7.145352 9.729147 9.840324 5.802674 7.365198 40 H 4.940650 7.351659 8.053837 3.631177 5.533703 41 H 6.616538 4.527139 2.594881 2.261519 3.733131 42 H 8.890149 4.520053 2.593336 6.000417 6.089324 43 H 7.344777 2.558546 4.520397 5.773742 5.439324 44 H 4.165848 2.311830 6.123027 3.369044 2.082147 45 H 3.515778 3.835367 6.770657 2.743447 2.042963 46 H 4.242025 4.673227 5.552294 2.586859 5.149112 47 H 3.507585 4.419471 6.634542 3.931054 5.969326 48 H 4.640379 3.519701 4.929850 3.328029 5.260935 6 7 8 9 10 6 N 0.000000 7 N 2.273543 0.000000 8 N 4.398373 6.379685 0.000000 9 N 9.039100 11.098058 7.632480 0.000000 10 C 1.324961 1.364615 5.679406 9.773895 0.000000 11 C 2.218022 1.321910 5.631521 11.216012 2.093316 12 C 2.437568 3.611320 3.355243 9.982365 3.476925 13 C 3.308075 4.370192 2.976792 9.999897 4.270584 14 C 4.619065 5.880855 2.483949 10.054243 5.719189 15 C 5.734416 6.878041 3.188186 10.378888 6.743581 16 C 4.700259 6.415265 1.304180 8.896230 5.963998 17 C 5.991684 8.029511 2.312609 7.767747 7.315338 18 C 5.184014 7.321222 1.385048 6.863399 6.486648 19 C 8.119494 10.242328 6.502007 1.147266 8.942416 20 C 5.537101 7.780932 2.467474 5.391174 6.749831 21 C 6.450725 8.722044 3.742700 4.826472 7.626035 22 C 7.157909 9.417741 4.888328 3.501662 8.216612 23 C 7.068664 9.266260 5.101996 2.579611 8.018051 24 C 6.237434 8.378515 4.255743 3.505565 7.179930 25 C 5.419273 7.596279 2.871888 4.830616 6.504352 26 C 4.050492 4.313529 4.446476 11.352526 4.642504 27 C 4.410618 4.341542 5.230086 11.551653 4.722538 28 C 5.495230 4.907565 6.583887 12.877194 5.570405 29 C 6.192776 5.414386 7.245446 13.951268 6.272131 30 C 5.942710 5.387706 6.706602 13.796696 6.211681 31 C 4.940283 4.860410 5.368063 12.561355 5.448784 32 H 2.102963 2.154287 6.294639 9.446807 1.081130 33 H 3.245741 2.150473 6.128680 12.170700 3.153684 34 H 3.129672 4.859283 1.996599 8.149695 4.223949 35 H 5.116163 6.154917 3.325962 10.949913 6.166532 36 H 6.856294 8.924599 3.354245 7.720858 8.168930 37 H 6.834648 9.074852 4.084540 5.630312 8.044685 38 H 7.991912 10.239423 5.848341 3.482034 9.023188 39 H 6.487579 8.494901 4.894079 3.489650 7.295100 40 H 5.009176 7.063535 2.519661 5.645920 6.061963 41 H 4.187500 4.363290 4.992753 10.764780 4.490402 42 H 7.134808 6.129335 8.321226 14.957099 7.089932 43 H 6.737973 6.087893 7.454494 14.694116 6.993701 44 H 3.269772 3.999747 4.069144 10.911304 4.142192 45 H 2.508555 4.204688 2.735378 9.148080 3.751272 46 H 5.600387 6.858348 3.003138 9.650891 6.582365 47 H 6.636631 7.883567 3.488342 10.567392 7.713248 48 H 6.083674 6.880947 4.191947 11.336798 6.946412 11 12 13 14 15 11 C 0.000000 12 C 2.537198 0.000000 13 C 3.344862 1.560967 0.000000 14 C 4.789515 2.564358 1.573152 0.000000 15 C 5.857527 3.936735 2.566780 1.540580 0.000000 16 C 5.448100 2.972890 2.529472 1.507708 2.492959 17 C 7.216020 4.777111 4.830038 3.932158 4.709371 18 C 6.645777 4.362550 4.279882 3.685064 4.377075 19 C 10.272842 8.920558 8.931043 8.938430 9.293422 20 C 7.328398 5.325992 5.285127 4.945230 5.505646 21 C 8.330396 6.373287 6.535408 6.164650 6.803642 22 C 9.189464 7.445944 7.598786 7.361927 7.917643 23 C 9.163865 7.631791 7.630531 7.559616 7.963388 24 C 8.258042 6.779351 6.590358 6.605459 6.891253 25 C 7.297233 5.585258 5.335982 5.242066 5.580525 26 C 3.241948 2.518944 1.528211 2.548767 3.021481 27 C 3.590623 3.579198 2.542379 3.646469 3.701168 28 C 4.243564 4.714257 3.818040 4.798056 4.712411 29 C 4.588073 5.071231 4.360207 5.149925 5.160479 30 C 4.314457 4.386135 3.855327 4.439957 4.695524 31 C 3.651611 3.108795 2.564255 3.133333 3.654435 32 H 3.135986 4.463331 5.198806 6.620325 7.587540 33 H 1.080764 2.873544 3.531877 4.857357 5.869177 34 H 4.255910 2.625791 1.934728 2.544599 3.140061 35 H 4.939659 2.773613 2.175190 1.092675 2.162316 36 H 8.140061 5.734508 5.889022 4.970002 5.711537 37 H 8.597612 6.534746 6.831468 6.334522 7.086050 38 H 10.035293 8.309766 8.562557 8.295633 8.899409 39 H 8.484399 7.231243 6.926899 7.077669 7.227874 40 H 6.733605 5.095250 4.614150 4.611768 4.801821 41 H 3.853055 3.821249 2.738309 3.893982 3.850336 42 H 5.413024 6.115847 5.443403 6.202906 6.130686 43 H 4.988534 5.062446 4.699945 5.108016 5.407717 44 H 2.768625 1.091127 2.192324 2.839117 4.258380 45 H 3.325723 1.090241 2.185692 2.752164 4.192758 46 H 5.995738 4.216622 2.774649 2.168101 1.091669 47 H 6.827371 4.737662 3.522086 2.180211 1.093278 48 H 5.831658 4.259156 2.827145 2.177566 1.092652 16 17 18 19 20 16 C 0.000000 17 C 2.446478 0.000000 18 C 2.239215 1.373340 0.000000 19 C 7.758270 6.634267 5.716153 0.000000 20 C 3.605332 2.543258 1.472350 4.243920 0.000000 21 C 4.739116 3.042171 2.509557 3.727703 1.405680 22 C 5.995336 4.422697 3.783418 2.459036 2.430248 23 C 6.342834 5.226791 4.283825 1.432348 2.811577 24 C 5.549766 4.956946 3.771719 2.460620 2.429735 25 C 4.163352 3.773335 2.491596 3.730138 1.405295 26 C 3.876353 6.263325 5.776138 10.311579 6.779907 27 C 4.903927 7.279259 6.601085 10.575089 7.415993 28 C 6.160883 8.572916 7.957479 11.920480 8.801785 29 C 6.601632 9.015593 8.588537 12.955278 9.583405 30 C 5.881660 8.223174 7.978302 12.750630 9.107660 31 C 4.530136 6.853069 6.614068 11.495076 7.765999 32 H 6.745264 7.908362 6.990551 8.709766 7.038428 33 H 5.728527 7.641607 7.202054 11.198834 8.034315 34 H 2.514179 4.260695 3.236140 7.105689 3.817911 35 H 2.123328 4.278819 4.344408 9.820718 5.712643 36 H 3.506010 1.079799 2.212298 6.626868 2.942313 37 H 4.849220 2.754724 2.734943 4.592779 2.164015 38 H 6.886057 5.087915 4.658298 2.677159 3.413827 39 H 6.188631 5.895652 4.641083 2.680369 3.412957 40 H 3.777480 4.040231 2.689254 4.604221 2.152911 41 H 4.935982 7.197774 6.344035 9.831248 6.973286 42 H 7.668076 10.084384 9.667573 13.976598 10.656755 43 H 6.515574 8.766463 8.664624 13.630116 9.868892 44 H 3.388825 5.128248 4.985740 9.834230 6.090194 45 H 2.559846 3.909581 3.503380 8.072013 4.429332 46 H 2.772452 4.833047 4.217931 8.602123 5.111311 47 H 2.707253 4.530758 4.432380 9.473590 5.616826 48 H 3.445038 5.740518 5.429984 10.267237 6.549857 21 22 23 24 25 21 C 0.000000 22 C 1.387772 0.000000 23 C 2.418513 1.405640 0.000000 24 C 2.792206 2.428800 1.404590 0.000000 25 C 2.418270 2.793797 2.419431 1.388826 0.000000 26 C 8.053325 9.093337 9.050199 7.937684 6.728130 27 C 8.746728 9.653981 9.412516 8.188610 7.105112 28 C 10.133215 11.042457 10.780849 9.538561 8.477930 29 C 10.876544 11.885699 11.752866 10.567164 9.425103 30 C 10.335514 11.444069 11.473796 10.382235 9.151809 31 C 8.971715 10.103063 10.190408 9.147554 7.885728 32 H 7.821368 8.239563 7.931487 7.148481 6.671220 33 H 9.067298 10.011189 10.040328 9.114355 8.072805 34 H 5.147705 6.026676 5.858910 4.729070 3.551152 35 H 6.821845 8.091147 8.418646 7.551337 6.174617 36 H 2.940395 4.265138 5.291286 5.297025 4.296768 37 H 1.084982 2.135868 3.396184 3.876892 3.406207 38 H 2.150607 1.084546 2.158891 3.410360 3.878302 39 H 3.876753 3.410649 2.158089 1.084560 2.150668 40 H 3.399156 3.877309 3.402192 2.146232 1.083530 41 H 8.322225 9.114535 8.740110 7.463456 6.482082 42 H 11.955547 12.953994 12.793786 11.589020 10.468540 43 H 11.048338 12.209459 12.324539 11.280934 10.017802 44 H 7.056551 8.207669 8.517108 7.734583 6.504070 45 H 5.377695 6.471347 6.763374 6.034092 4.846893 46 H 6.473944 7.459188 7.335253 6.168422 4.938179 47 H 6.824451 7.978923 8.128913 7.150998 5.837775 48 H 7.862600 8.963329 8.959945 7.836871 6.554697 26 27 28 29 30 26 C 0.000000 27 C 1.398010 0.000000 28 C 2.413123 1.389587 0.000000 29 C 2.832460 2.435900 1.389671 0.000000 30 C 2.450536 2.795535 2.389654 1.394597 0.000000 31 C 1.398309 2.385172 2.727748 2.398770 1.387520 32 H 5.618747 5.565464 6.386841 7.177413 7.219640 33 H 3.041308 3.467693 3.849979 3.888041 3.501268 34 H 3.210619 3.628402 5.017578 5.901164 5.656729 35 H 2.761610 4.046620 5.003905 5.056634 4.097956 36 H 7.316382 8.353892 9.642121 10.053470 9.216071 37 H 8.356139 9.188479 10.558737 11.186873 10.522175 38 H 10.071118 10.676070 12.064972 12.877601 12.390158 39 H 8.159221 8.226146 9.525841 10.648958 10.605472 40 H 5.909429 6.172248 7.525894 8.524006 8.342317 41 H 2.150466 1.081447 2.148969 3.409423 3.876817 42 H 3.915781 3.409223 2.147433 1.083647 2.170204 43 H 3.415508 3.878821 3.388979 2.170868 1.083973 44 H 2.732380 3.971685 4.900317 4.951922 4.022285 45 H 3.465880 4.491297 5.710365 6.127928 5.423013 46 H 3.343328 3.696400 4.802082 5.514415 5.284693 47 H 4.029799 4.761343 5.692867 6.024299 5.464170 48 H 2.683894 3.214173 3.976986 4.306596 3.921026 31 32 33 34 35 31 C 0.000000 32 H 6.491123 0.000000 33 H 3.049203 4.167471 0.000000 34 H 4.450485 4.851444 4.838872 0.000000 35 H 2.822465 7.142004 4.808066 3.539897 0.000000 36 H 7.849335 8.711123 8.574667 5.297372 5.225967 37 H 9.138597 8.308935 9.271636 5.686151 6.839520 38 H 11.035412 9.003782 10.862455 7.051721 8.963176 39 H 9.445149 7.170063 9.363324 5.000948 8.085599 40 H 7.132036 6.298182 7.466929 2.757292 5.626766 41 H 3.373426 5.189864 4.011665 3.191357 4.535224 42 H 3.394554 7.950826 4.649981 6.953934 6.065597 43 H 2.135920 8.021250 4.054460 6.574238 4.563912 44 H 2.790631 5.177147 2.743111 3.623711 2.607060 45 H 4.100948 4.598811 3.821906 2.526083 3.061282 46 H 4.282325 7.317828 6.160803 2.700650 3.063313 47 H 4.465023 8.551936 6.812296 3.960895 2.527838 48 H 3.114379 7.834329 5.678187 3.792575 2.481142 36 37 38 39 40 36 H 0.000000 37 H 2.321590 0.000000 38 H 4.728215 2.462176 0.000000 39 H 6.311070 4.961386 4.304721 0.000000 40 H 4.765653 4.301809 4.961823 2.477412 0.000000 41 H 8.273463 8.875189 10.158713 7.397073 5.503424 42 H 11.118255 12.270461 13.950251 11.630830 9.548528 43 H 9.709215 11.150082 13.123034 11.558296 9.251982 44 H 6.019345 7.075331 9.016786 8.245168 6.061362 45 H 4.815294 5.491871 7.294903 6.600451 4.531306 46 H 5.846493 6.913438 8.486733 6.389799 4.053154 47 H 5.426609 7.017018 8.912611 7.563049 5.171499 48 H 6.740966 8.147363 9.955678 8.096791 5.710983 41 42 43 44 45 41 H 0.000000 42 H 4.290658 0.000000 43 H 4.960195 2.535918 0.000000 44 H 4.460850 5.948473 4.496765 0.000000 45 H 4.572875 7.183286 6.066289 1.774940 0.000000 46 H 3.534449 6.477632 6.118787 4.773072 4.395277 47 H 4.928694 6.946872 6.045268 4.953903 4.848741 48 H 3.564441 5.210574 4.623030 4.450657 4.752449 46 47 48 46 H 0.000000 47 H 1.778645 0.000000 48 H 1.773177 1.774368 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320828 0.0727679 0.0651052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8762487805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8176082072 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000550 0.000227 -0.000343 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120062 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004983 -0.000011790 -0.000027629 2 9 0.000010130 0.000017026 0.000003192 3 9 0.000005263 -0.000000861 -0.000003453 4 8 0.000034146 0.000064765 0.000034481 5 7 -0.000039703 0.000076197 0.000037876 6 7 0.000015732 -0.000023331 -0.000030180 7 7 0.000007167 -0.000001517 -0.000004695 8 7 -0.000000995 0.000020773 0.000006287 9 7 0.027138875 -0.015859761 0.024745653 10 6 -0.000002031 -0.000001056 -0.000001560 11 6 -0.000000474 -0.000009216 -0.000001469 12 6 -0.000000840 -0.000029406 -0.000008974 13 6 -0.000003398 -0.000056142 -0.000006585 14 6 -0.000021911 -0.000007728 0.000014324 15 6 -0.000009009 0.000001517 0.000002372 16 6 -0.000032287 0.000017028 0.000001327 17 6 0.000021344 -0.000023287 -0.000012266 18 6 -0.000040673 -0.000006999 -0.000009577 19 6 -0.026546387 0.015524440 -0.024207435 20 6 0.000080644 -0.000030193 0.000070652 21 6 -0.000063023 0.000035647 -0.000129416 22 6 0.000403603 -0.000162919 -0.000155465 23 6 -0.000769907 0.000433296 -0.000702973 24 6 -0.000081043 -0.000044444 0.000457781 25 6 -0.000103485 0.000100688 -0.000035467 26 6 0.000017055 0.000015327 0.000006946 27 6 -0.000005201 -0.000008060 -0.000003436 28 6 -0.000010137 -0.000008340 -0.000000866 29 6 0.000013284 0.000021770 0.000008819 30 6 -0.000004725 -0.000007262 -0.000002431 31 6 -0.000002338 -0.000003703 -0.000000623 32 1 0.000000647 -0.000001168 -0.000001241 33 1 -0.000003294 0.000007072 0.000005997 34 1 -0.000038932 -0.000063297 -0.000018164 35 1 0.000021506 0.000018728 -0.000023996 36 1 0.000009371 0.000029788 0.000008146 37 1 -0.000015214 -0.000005896 -0.000011073 38 1 -0.000007397 0.000002788 0.000018037 39 1 0.000016240 -0.000001938 -0.000010219 40 1 -0.000015918 -0.000006956 -0.000006583 41 1 0.000007925 0.000014748 0.000007162 42 1 -0.000008820 -0.000016864 -0.000007444 43 1 0.000000954 0.000001078 -0.000000116 44 1 -0.000009916 -0.000017338 -0.000009916 45 1 0.000029720 0.000009190 0.000005966 46 1 0.000005514 0.000004509 -0.000007036 47 1 0.000006362 -0.000005119 0.000008344 48 1 -0.000003438 -0.000001785 -0.000003073 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138875 RMS 0.004665120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040005056 RMS 0.002481856 Search for a local minimum. Step number 122 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311932 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31662 -0.00002 0.00000 -0.00002 -0.00002 3.31659 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58092 -0.00000 0.00000 -0.00000 -0.00000 2.58091 R4 2.54677 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66331 -0.00000 0.00000 -0.00000 -0.00000 2.66331 R6 1.84279 0.00001 0.00000 0.00002 0.00002 1.84280 R7 2.57168 -0.00000 0.00000 -0.00000 -0.00000 2.57167 R8 2.55914 -0.00000 0.00000 -0.00000 -0.00000 2.55913 R9 2.73522 0.00001 0.00000 0.00001 0.00001 2.73523 R10 2.50381 0.00000 0.00000 0.00000 0.00000 2.50381 R11 2.57875 -0.00000 0.00000 -0.00000 -0.00000 2.57875 R12 2.49805 0.00000 0.00000 0.00000 0.00000 2.49805 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61736 0.00000 0.00000 0.00001 0.00001 2.61737 R15 2.16802 0.04001 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94980 -0.00000 0.00000 -0.00000 -0.00000 2.94980 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06026 R21 2.97283 -0.00000 0.00000 -0.00000 -0.00000 2.97282 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91127 -0.00000 0.00000 -0.00000 -0.00000 2.91127 R24 2.84916 -0.00000 0.00000 -0.00000 -0.00000 2.84915 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06486 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06482 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59522 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78234 0.00005 0.00000 0.00007 0.00007 2.78240 R32 2.70675 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65635 -0.00012 0.00000 -0.00014 -0.00014 2.65621 R34 2.65562 -0.00011 0.00000 -0.00014 -0.00014 2.65548 R35 2.62251 0.00012 0.00000 0.00015 0.00015 2.62266 R36 2.05032 0.00001 0.00000 0.00001 0.00001 2.05033 R37 2.65627 -0.00034 0.00000 -0.00042 -0.00042 2.65585 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65429 -0.00034 0.00000 -0.00043 -0.00043 2.65386 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04757 0.00000 0.00000 0.00000 0.00000 2.04758 R43 2.64186 -0.00000 0.00000 -0.00000 -0.00000 2.64186 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63541 0.00000 0.00000 0.00000 0.00000 2.63541 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55633 A2 1.86837 -0.00001 0.00000 -0.00001 -0.00001 1.86836 A3 1.91209 -0.00000 0.00000 -0.00000 -0.00000 1.91209 A4 2.10174 0.00001 0.00000 0.00001 0.00001 2.10174 A5 2.26510 -0.00000 0.00000 -0.00001 -0.00001 2.26509 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.96719 0.00001 0.00000 0.00002 0.00002 1.96720 A9 2.01418 0.00000 0.00000 0.00000 0.00000 2.01418 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14793 -0.00000 0.00000 -0.00000 -0.00000 2.14792 A12 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14234 A14 2.21195 -0.00000 0.00000 -0.00000 -0.00000 2.21195 A15 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A16 1.90959 -0.00001 0.00000 -0.00001 -0.00001 1.90958 A17 1.85669 0.00000 0.00000 0.00000 0.00000 1.85669 A18 1.92425 -0.00000 0.00000 -0.00000 -0.00000 1.92425 A19 1.91608 -0.00000 0.00000 -0.00000 -0.00000 1.91607 A20 1.90092 0.00001 0.00000 0.00001 0.00001 1.90093 A21 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A22 1.92482 -0.00000 0.00000 -0.00000 -0.00000 1.92482 A23 1.86758 0.00000 0.00000 0.00000 0.00000 1.86758 A24 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A25 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A26 1.92906 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A27 1.93800 0.00000 0.00000 0.00000 0.00000 1.93800 A28 1.92610 -0.00001 0.00000 -0.00001 -0.00001 1.92610 A29 1.88506 -0.00000 0.00000 -0.00001 -0.00001 1.88505 A30 1.91515 0.00000 0.00000 0.00001 0.00001 1.91516 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90624 A32 1.89238 0.00001 0.00000 0.00001 0.00001 1.89239 A33 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A34 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92716 0.00000 0.00000 0.00000 0.00000 1.92717 A36 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90216 A37 1.89437 -0.00000 0.00000 -0.00000 -0.00000 1.89437 A38 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13892 0.00001 0.00000 0.00001 0.00001 2.13894 A41 2.16324 -0.00001 0.00000 -0.00001 -0.00001 2.16322 A42 1.93153 0.00001 0.00000 0.00002 0.00002 1.93155 A43 2.11032 -0.00001 0.00000 -0.00001 -0.00001 2.11032 A44 2.24100 -0.00001 0.00000 -0.00001 -0.00001 2.24099 A45 1.98864 -0.00002 0.00000 -0.00002 -0.00002 1.98862 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21054 0.00001 0.00000 0.00001 0.00001 2.21056 A48 2.11812 0.00004 0.00000 0.00004 0.00004 2.11817 A49 2.09336 0.00004 0.00000 0.00005 0.00005 2.09341 A50 2.07170 -0.00007 0.00000 -0.00009 -0.00009 2.07161 A51 2.11030 -0.00002 0.00000 -0.00003 -0.00003 2.11027 A52 2.09617 -0.00000 0.00000 -0.00000 -0.00000 2.09617 A53 2.07651 0.00003 0.00000 0.00003 0.00003 2.07654 A54 2.09344 0.00007 0.00000 0.00009 0.00009 2.09352 A55 2.10126 -0.00004 0.00000 -0.00005 -0.00005 2.10121 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09613 0.00001 0.00000 0.00001 0.00001 2.09614 A58 2.09965 0.00001 0.00000 0.00001 0.00001 2.09966 A59 2.08740 -0.00002 0.00000 -0.00002 -0.00002 2.08738 A60 2.09475 0.00007 0.00000 0.00009 0.00009 2.09484 A61 2.08866 -0.00003 0.00000 -0.00004 -0.00004 2.08862 A62 2.09977 -0.00004 0.00000 -0.00005 -0.00005 2.09972 A63 2.10872 -0.00002 0.00000 -0.00003 -0.00003 2.10869 A64 2.08059 -0.00000 0.00000 -0.00000 -0.00000 2.08059 A65 2.09386 0.00002 0.00000 0.00003 0.00003 2.09389 A66 2.10453 -0.00000 0.00000 -0.00001 -0.00001 2.10452 A67 2.13481 0.00001 0.00000 0.00001 0.00001 2.13482 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A71 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07831 0.00000 0.00000 0.00000 0.00000 2.07831 A81 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A82 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13964 0.00001 0.00000 0.00001 0.00001 3.13965 A85 3.14459 -0.00001 0.00000 -0.00001 -0.00001 3.14459 D1 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D2 3.13324 0.00000 0.00000 0.00000 0.00000 3.13324 D3 0.00766 -0.00000 0.00000 -0.00000 -0.00000 0.00766 D4 -3.10840 -0.00002 0.00000 -0.00002 -0.00002 -3.10842 D5 1.16187 0.00004 0.00000 0.00005 0.00005 1.16193 D6 -0.95371 0.00004 0.00000 0.00005 0.00005 -0.95366 D7 -3.05267 0.00005 0.00000 0.00006 0.00006 -3.05261 D8 0.01080 0.00000 0.00000 0.00000 0.00000 0.01080 D9 3.06267 -0.00002 0.00000 -0.00002 -0.00002 3.06265 D10 -0.01317 -0.00000 0.00000 -0.00000 -0.00000 -0.01317 D11 3.12854 -0.00000 0.00000 -0.00000 -0.00000 3.12853 D12 -3.05404 0.00002 0.00000 0.00002 0.00002 -3.05402 D13 0.08766 0.00002 0.00000 0.00002 0.00002 0.08768 D14 -1.59072 0.00003 0.00000 0.00004 0.00004 -1.59068 D15 2.55352 0.00003 0.00000 0.00004 0.00004 2.55356 D16 0.50268 0.00003 0.00000 0.00004 0.00004 0.50272 D17 1.44078 0.00001 0.00000 0.00001 0.00001 1.44079 D18 -0.69817 0.00001 0.00000 0.00001 0.00001 -0.69816 D19 -2.74900 0.00001 0.00000 0.00001 0.00001 -2.74900 D20 -0.00541 -0.00000 0.00000 -0.00000 -0.00000 -0.00541 D21 3.12878 0.00000 0.00000 0.00000 0.00000 3.12878 D22 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D23 -3.13618 -0.00000 0.00000 -0.00000 -0.00000 -3.13618 D24 0.00905 0.00000 0.00000 0.00000 0.00000 0.00905 D25 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D26 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D27 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D28 0.01301 -0.00000 0.00000 -0.00000 -0.00000 0.01301 D29 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13920 D30 0.90020 0.00003 0.00000 0.00003 0.00003 0.90024 D31 3.02074 0.00003 0.00000 0.00003 0.00003 3.02077 D32 -1.14412 0.00002 0.00000 0.00003 0.00003 -1.14409 D33 3.03079 0.00002 0.00000 0.00002 0.00002 3.03081 D34 -1.13186 0.00002 0.00000 0.00002 0.00002 -1.13184 D35 0.98647 0.00002 0.00000 0.00002 0.00002 0.98649 D36 -1.15812 0.00003 0.00000 0.00003 0.00003 -1.15809 D37 0.96241 0.00002 0.00000 0.00003 0.00003 0.96244 D38 3.08074 0.00002 0.00000 0.00003 0.00003 3.08077 D39 -1.01866 0.00001 0.00000 0.00001 0.00001 -1.01866 D40 1.10900 0.00001 0.00000 0.00001 0.00001 1.10901 D41 -3.10832 0.00001 0.00000 0.00001 0.00001 -3.10831 D42 -3.13537 0.00001 0.00000 0.00001 0.00001 -3.13536 D43 -1.00770 0.00001 0.00000 0.00001 0.00001 -1.00769 D44 1.05816 0.00001 0.00000 0.00001 0.00001 1.05817 D45 1.04290 0.00001 0.00000 0.00001 0.00001 1.04291 D46 -3.11262 0.00001 0.00000 0.00001 0.00001 -3.11261 D47 -1.04676 0.00001 0.00000 0.00001 0.00001 -1.04675 D48 -0.03582 0.00001 0.00000 0.00001 0.00001 -0.03581 D49 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D50 2.04038 0.00001 0.00000 0.00002 0.00002 2.04039 D51 -1.06423 0.00000 0.00000 0.00001 0.00001 -1.06422 D52 -2.13207 0.00001 0.00000 0.00002 0.00002 -2.13205 D53 1.04651 0.00000 0.00000 0.00001 0.00001 1.04652 D54 0.99887 -0.00001 0.00000 -0.00001 -0.00001 0.99887 D55 3.09784 -0.00001 0.00000 -0.00001 -0.00001 3.09783 D56 -1.08854 -0.00000 0.00000 -0.00000 -0.00000 -1.08855 D57 -1.13516 -0.00000 0.00000 -0.00000 -0.00000 -1.13516 D58 0.96381 -0.00000 0.00000 -0.00000 -0.00000 0.96380 D59 3.06061 0.00000 0.00000 0.00000 0.00000 3.06061 D60 3.07585 -0.00001 0.00000 -0.00001 -0.00001 3.07584 D61 -1.10836 -0.00001 0.00000 -0.00001 -0.00001 -1.10838 D62 0.98844 -0.00001 0.00000 -0.00001 -0.00001 0.98843 D63 2.35342 0.00001 0.00000 0.00002 0.00002 2.35344 D64 -0.79679 0.00001 0.00000 0.00002 0.00002 -0.79677 D65 -1.78866 0.00001 0.00000 0.00001 0.00001 -1.78865 D66 1.34431 0.00001 0.00000 0.00001 0.00001 1.34433 D67 0.29204 0.00002 0.00000 0.00002 0.00002 0.29207 D68 -2.85817 0.00002 0.00000 0.00002 0.00002 -2.85815 D69 -0.01314 0.00001 0.00000 0.00001 0.00001 -0.01314 D70 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10050 0.00002 0.00000 0.00003 0.00003 3.10053 D72 -0.02956 0.00001 0.00000 0.00002 0.00002 -0.02954 D73 2.87506 0.00002 0.00000 0.00002 0.00002 2.87508 D74 -0.26690 0.00001 0.00000 0.00001 0.00001 -0.26689 D75 -0.27864 0.00002 0.00000 0.00003 0.00003 -0.27861 D76 2.86259 0.00002 0.00000 0.00002 0.00002 2.86261 D77 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D78 -0.03433 0.00000 0.00000 0.00000 0.00000 -0.03433 D79 -0.01241 0.00000 0.00000 0.00000 0.00000 -0.01241 D80 3.10763 0.00001 0.00000 0.00001 0.00001 3.10764 D81 -3.13223 0.00001 0.00000 0.00001 0.00001 -3.13223 D82 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D83 0.00900 0.00000 0.00000 0.00000 0.00000 0.00900 D84 -3.13853 -0.00001 0.00000 -0.00001 -0.00001 -3.13854 D85 0.00674 -0.00000 0.00000 -0.00001 -0.00001 0.00673 D86 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D87 -3.11354 -0.00001 0.00000 -0.00001 -0.00001 -3.11355 D88 0.01786 -0.00001 0.00000 -0.00001 -0.00001 0.01785 D89 3.14135 -0.00000 0.00000 -0.00001 -0.00001 3.14134 D90 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D91 0.00988 -0.00001 0.00000 -0.00001 -0.00001 0.00987 D92 -3.12897 -0.00000 0.00000 -0.00000 -0.00000 -3.12897 D93 3.13849 0.00001 0.00000 0.00001 0.00001 3.13850 D94 -0.00096 0.00000 0.00000 0.00001 0.00001 -0.00096 D95 -0.00586 0.00000 0.00000 0.00000 0.00000 -0.00585 D96 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D97 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00002 D98 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13558 D99 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D100 0.00385 0.00001 0.00000 0.00001 0.00001 0.00386 D101 -3.10721 -0.00002 0.00000 -0.00002 -0.00002 -3.10724 D102 0.02200 -0.00002 0.00000 -0.00002 -0.00002 0.02198 D103 -0.00072 -0.00001 0.00000 -0.00001 -0.00001 -0.00074 D104 3.12849 -0.00001 0.00000 -0.00001 -0.00001 3.12848 D105 -0.02719 0.00002 0.00000 0.00003 0.00003 -0.02716 D106 3.10457 0.00002 0.00000 0.00002 0.00002 3.10459 D107 -3.13302 0.00001 0.00000 0.00002 0.00002 -3.13301 D108 -0.00126 0.00001 0.00000 0.00001 0.00001 -0.00125 D109 -3.14132 0.00001 0.00000 0.00001 0.00001 -3.14132 D110 0.00225 0.00001 0.00000 0.00001 0.00001 0.00226 D111 0.01272 0.00000 0.00000 0.00000 0.00000 0.01272 D112 -3.12690 0.00000 0.00000 0.00000 0.00000 -3.12689 D113 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D114 -0.00208 0.00001 0.00000 0.00001 0.00001 -0.00207 D115 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D116 3.13753 0.00001 0.00000 0.00001 0.00001 3.13754 D117 -0.00024 -0.00000 0.00000 -0.00001 -0.00001 -0.00025 D118 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D119 -3.13947 -0.00001 0.00000 -0.00001 -0.00001 -3.13948 D120 0.00216 -0.00001 0.00000 -0.00001 -0.00001 0.00215 D121 3.13369 -0.00000 0.00000 -0.00001 -0.00001 3.13368 D122 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D123 -0.00794 -0.00001 0.00000 -0.00001 -0.00001 -0.00795 D124 -3.13987 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032635 0.000006 NO RMS Displacement 0.003119 0.000004 NO Predicted change in Energy=-2.397855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012310 7.924294 6.659239 2 9 0 -2.052560 10.790302 2.832792 3 9 0 2.377152 9.530987 -0.064681 4 8 0 1.079670 8.397205 4.426794 5 7 0 1.116269 11.145870 5.106807 6 7 0 2.108735 10.852605 5.990536 7 7 0 2.786296 12.452921 4.524624 8 7 0 -0.512198 7.354645 6.481114 9 7 0 3.798039 4.318385 12.036889 10 6 0 3.079871 11.664480 5.599029 11 6 0 1.546680 12.092885 4.239707 12 6 0 -0.121993 10.396495 5.120142 13 6 0 -0.070986 9.166277 4.160673 14 6 0 -1.365870 8.292185 4.345172 15 6 0 -1.340701 7.063417 3.416259 16 6 0 -1.496199 7.843905 5.778783 17 6 0 -2.217539 7.249088 8.039552 18 6 0 -0.891023 7.017343 7.769945 19 6 0 3.001946 4.783814 11.310775 20 6 0 0.108022 6.453221 8.692762 21 6 0 -0.127860 6.390554 10.077015 22 6 0 0.814174 5.843110 10.936673 23 6 0 2.026923 5.349420 10.426079 24 6 0 2.277272 5.417269 9.045878 25 6 0 1.326627 5.963304 8.193134 26 6 0 0.043238 9.656935 2.717883 27 6 0 1.171279 9.352390 1.950285 28 6 0 1.279408 9.839908 0.653525 29 6 0 0.299261 10.635133 0.072051 30 6 0 -0.831143 10.947143 0.826863 31 6 0 -0.936159 10.456380 2.120438 32 1 0 4.032127 11.694468 6.110059 33 1 0 0.930429 12.475323 3.438442 34 1 0 0.969275 8.016374 5.317713 35 1 0 -2.230418 8.912754 4.097407 36 1 0 -2.763608 7.041507 8.947670 37 1 0 -1.047388 6.790898 10.491005 38 1 0 0.624778 5.801931 12.003772 39 1 0 3.214230 5.039786 8.651019 40 1 0 1.518367 6.010114 7.127730 41 1 0 1.961231 8.747309 2.373820 42 1 0 0.425981 10.997140 -0.941450 43 1 0 -1.630400 11.562823 0.430476 44 1 0 -0.947496 11.055264 4.846048 45 1 0 -0.265618 10.058215 6.146573 46 1 0 -0.443929 6.472246 3.611344 47 1 0 -2.222002 6.438035 3.581975 48 1 0 -1.329243 7.376950 2.369618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876148 0.000000 3 F 8.765778 5.440916 0.000000 4 O 4.685270 4.251895 4.810641 0.000000 5 N 5.462030 3.916510 5.562550 2.831768 0.000000 6 N 5.936941 5.224136 6.203577 3.087596 1.360871 7 N 7.660867 5.388982 5.455898 4.401247 2.199161 8 N 2.570367 5.242776 7.478786 2.800215 4.349024 9 N 9.396944 12.681901 13.252854 9.052063 10.091208 10 C 7.226874 5.895600 6.092883 4.006248 2.089729 11 C 6.634432 4.078071 5.077476 3.729766 1.354236 12 C 4.102991 3.018963 5.820414 2.433492 1.447423 13 C 4.054226 2.885716 4.896938 1.409361 2.494701 14 C 2.863741 2.999904 5.915373 2.449154 3.858058 15 C 3.748640 3.838860 5.659353 2.942510 5.055796 16 C 1.755066 4.203529 7.210767 2.961269 4.263744 17 C 1.729979 6.299029 9.591498 5.024119 5.907637 18 C 2.560486 6.321382 8.853290 4.118775 5.307190 19 C 8.226219 11.554311 12.342083 8.008803 9.084093 20 C 4.004466 7.603791 9.555857 4.787657 5.991377 21 C 4.727960 8.691434 10.908318 6.116353 6.990269 22 C 6.104895 9.917951 11.707823 6.998029 7.886562 23 C 6.798010 10.193301 11.298859 6.795418 7.919771 24 C 6.321463 9.285438 9.996746 5.625852 7.048480 25 C 5.002469 7.965682 9.056681 4.491123 6.035616 26 C 5.279461 2.385392 3.633962 2.362517 3.012520 27 C 6.458802 3.638619 2.355019 2.655912 3.630871 28 C 7.626075 4.093222 1.347699 4.044607 4.643692 29 C 7.855329 3.629990 2.357003 4.957938 5.126122 30 C 6.921829 2.353765 3.618494 4.807587 4.706361 31 C 5.596658 1.365761 4.075429 3.690941 3.688666 32 H 8.008739 6.970036 6.748852 4.735222 3.132044 33 H 6.828660 3.479127 4.799374 4.198828 2.141361 34 H 4.202522 4.795935 5.765964 0.975170 3.140037 35 H 2.855064 2.270699 6.239782 3.366150 4.148013 36 H 2.465377 7.207690 10.669930 6.086626 6.830189 37 H 4.452857 8.697921 11.430576 6.624141 7.255121 38 H 6.804181 10.777702 12.752421 8.022030 8.738843 39 H 7.145444 9.729300 9.840478 5.802817 7.365266 40 H 4.940708 7.351748 8.053871 3.631214 5.533697 41 H 6.616516 4.527140 2.594885 2.261510 3.733132 42 H 8.890146 4.520049 2.593336 6.000418 6.089337 43 H 7.344798 2.558540 4.520399 5.773748 5.439312 44 H 4.165825 2.311832 6.123067 3.369042 2.082146 45 H 3.515788 3.835395 6.770663 2.743427 2.042968 46 H 4.242014 4.673269 5.552256 2.586847 5.149115 47 H 3.507578 4.419527 6.634506 3.931044 5.969328 48 H 4.640382 3.519757 4.929812 3.328026 5.260940 6 7 8 9 10 6 N 0.000000 7 N 2.273543 0.000000 8 N 4.398372 6.379682 0.000000 9 N 9.061355 11.118832 7.659220 0.000000 10 C 1.324962 1.364614 5.679411 9.794228 0.000000 11 C 2.218018 1.321912 5.631501 11.238662 2.093313 12 C 2.437575 3.611326 3.355199 10.007571 3.476931 13 C 3.308063 4.370189 2.976765 10.025278 4.270572 14 C 4.619074 5.880851 2.483945 10.080652 5.719190 15 C 5.734409 6.878033 3.188192 10.404668 6.743569 16 C 4.700283 6.415272 1.304187 8.923124 5.964019 17 C 5.991698 8.029506 2.312586 7.794543 7.315352 18 C 5.184022 7.321223 1.385051 6.890464 6.486660 19 C 8.119913 10.242731 6.502615 1.173725 8.942800 20 C 5.537099 7.780934 2.467514 5.418204 6.749836 21 C 6.450703 8.722021 3.742685 4.852594 7.626020 22 C 7.157876 9.417709 4.888354 3.526856 8.216579 23 C 7.068647 9.266258 5.102040 2.606644 8.018048 24 C 6.237499 8.378618 4.255888 3.530782 7.180012 25 C 5.419262 7.596298 2.871955 4.856757 6.504357 26 C 4.050451 4.313493 4.446454 11.377280 4.642453 27 C 4.410566 4.341520 5.230057 11.575001 4.722480 28 C 5.495182 4.907541 6.583858 12.900066 5.570345 29 C 6.192734 5.414343 7.245423 13.974981 6.272068 30 C 5.942671 5.387641 6.706588 13.821521 6.211616 31 C 4.940246 4.860346 5.368053 12.586644 5.448724 32 H 2.102963 2.154285 6.294651 9.465132 1.081130 33 H 3.245736 2.150474 6.128652 12.193938 3.153681 34 H 3.129738 4.859373 1.996534 8.174616 4.224030 35 H 5.116171 6.154894 3.325965 10.976607 6.166525 36 H 6.856299 8.924583 3.354221 7.746862 8.168936 37 H 6.834675 9.074874 4.084539 5.655196 8.044718 38 H 7.991899 10.239409 5.848367 3.503083 9.023175 39 H 6.487615 8.494989 4.894214 3.510750 7.295154 40 H 5.009137 7.063538 2.519736 5.670864 6.061936 41 H 4.187441 4.363285 4.992718 10.787221 4.490347 42 H 7.134772 6.129302 8.321202 14.980448 7.089875 43 H 6.737938 6.087818 7.454486 14.719329 6.993635 44 H 3.269781 3.999745 4.069091 10.936811 4.142198 45 H 2.508577 4.204702 2.735326 9.173592 3.751291 46 H 5.600374 6.858346 3.003143 9.675909 6.582351 47 H 6.636631 7.883559 3.488353 10.593365 7.713241 48 H 6.083660 6.880930 4.191952 11.362217 6.946387 11 12 13 14 15 11 C 0.000000 12 C 2.537198 0.000000 13 C 3.344866 1.560967 0.000000 14 C 4.789508 2.564357 1.573150 0.000000 15 C 5.857524 3.936734 2.566778 1.540579 0.000000 16 C 5.448092 2.972872 2.529463 1.507707 2.492961 17 C 7.215992 4.777074 4.830011 3.932154 4.709368 18 C 6.645759 4.362515 4.279863 3.685074 4.377090 19 C 10.273282 8.921049 8.931565 8.939021 9.294006 20 C 7.328387 5.325969 5.285126 4.945269 5.505690 21 C 8.330356 6.373241 6.535364 6.164649 6.803631 22 C 9.189429 7.445922 7.598758 7.361959 7.917655 23 C 9.163850 7.631762 7.630527 7.559652 7.963433 24 C 8.258141 6.779423 6.590494 6.605623 6.891454 25 C 7.297245 5.585246 5.336020 5.242141 5.580629 26 C 3.241935 2.518947 1.528212 2.548764 3.021482 27 C 3.590640 3.579204 2.542376 3.646456 3.701152 28 C 4.243589 4.714274 3.818040 4.798041 4.712386 29 C 4.588078 5.071254 4.360212 5.149915 5.160461 30 C 4.314427 4.386154 3.855335 4.439959 4.695524 31 C 3.651567 3.108806 2.564264 3.133342 3.654450 32 H 3.135984 4.463337 5.198787 6.620326 7.587521 33 H 1.080764 2.873540 3.531888 4.857344 5.869178 34 H 4.255988 2.625810 1.934725 2.544564 3.140007 35 H 4.939631 2.773613 2.175184 1.092674 2.162314 36 H 8.140020 5.734462 5.888991 4.969996 5.711537 37 H 8.597615 6.534742 6.831463 6.334552 7.086065 38 H 10.035274 8.309757 8.562542 8.295674 8.899429 39 H 8.484492 7.231308 6.927033 7.077834 7.228083 40 H 6.733616 5.095246 4.614199 4.611865 4.801951 41 H 3.853086 3.821246 2.738299 3.893965 3.850315 42 H 5.413041 6.115876 5.443408 6.202893 6.130658 43 H 4.988492 5.062467 4.699954 5.108022 5.407724 44 H 2.768614 1.091127 2.192323 2.839104 4.258373 45 H 3.325725 1.090240 2.185689 2.752174 4.192760 46 H 5.995744 4.216615 2.774644 2.168100 1.091669 47 H 6.827365 4.737658 3.522083 2.180208 1.093277 48 H 5.831656 4.259165 2.827151 2.177570 1.092654 16 17 18 19 20 16 C 0.000000 17 C 2.446470 0.000000 18 C 2.239235 1.373331 0.000000 19 C 7.758892 6.634870 5.716759 0.000000 20 C 3.605386 2.543289 1.472384 4.244491 0.000000 21 C 4.739133 3.042219 2.509553 3.728197 1.405604 22 C 5.995401 4.422823 3.783475 2.459351 2.430230 23 C 6.342887 5.226826 4.283856 1.432922 2.811574 24 C 5.549915 4.956973 3.771782 2.460930 2.429719 25 C 4.163425 3.773320 2.491598 3.730626 1.405221 26 C 3.876345 6.263305 5.776125 10.312082 6.779909 27 C 4.903913 7.279226 6.601059 10.575538 7.415976 28 C 6.160868 8.572886 7.957455 11.920914 8.801769 29 C 6.601622 9.015578 8.588525 12.955746 9.583404 30 C 5.881657 8.223174 7.978302 12.751141 9.107675 31 C 4.530139 6.853070 6.614072 11.495606 7.766019 32 H 6.745292 7.908392 6.990574 8.710101 7.038440 33 H 5.728504 7.641561 7.202025 11.199291 8.034299 34 H 2.514139 4.260624 3.236080 7.106193 3.817874 35 H 2.123332 4.278838 4.344433 9.821327 5.712696 36 H 3.505997 1.079797 2.212282 6.627446 2.942331 37 H 4.849257 2.754780 2.734939 4.593203 2.163948 38 H 6.886124 5.088033 4.658344 2.677262 3.413796 39 H 6.188778 5.895678 4.641134 2.680464 3.412927 40 H 3.777573 4.040231 2.689258 4.604637 2.152845 41 H 4.935963 7.197729 6.343998 9.831660 6.973253 42 H 7.668063 10.084368 9.667559 13.977053 10.656751 43 H 6.515577 8.766474 8.664633 13.630645 9.868917 44 H 3.388789 5.128202 4.985696 9.834727 6.090167 45 H 2.559838 3.909547 3.503337 8.072500 4.429297 46 H 2.772456 4.833032 4.217937 8.602679 5.111343 47 H 2.707254 4.530763 4.432403 9.474197 5.616884 48 H 3.445044 5.740520 5.429999 10.267806 6.549898 21 22 23 24 25 21 C 0.000000 22 C 1.387852 0.000000 23 C 2.418448 1.405417 0.000000 24 C 2.791986 2.428395 1.404362 0.000000 25 C 2.418074 2.793575 2.419362 1.388903 0.000000 26 C 8.053281 9.093300 9.050192 7.937833 6.728177 27 C 8.746655 9.653897 9.412491 8.188763 7.105154 28 C 10.133144 11.042371 10.780820 9.538714 8.477971 29 C 10.876497 11.885648 11.752850 10.567318 9.425151 30 C 10.335494 11.444058 11.473796 10.382387 9.151862 31 C 8.971701 10.103065 10.190416 9.147705 7.885783 32 H 7.821364 8.239528 7.931489 7.148551 6.671220 33 H 9.067251 10.011155 10.040312 9.114464 8.072823 34 H 5.147616 6.026594 5.858896 4.729209 3.551175 35 H 6.821874 8.091218 8.418693 7.551493 6.174691 36 H 2.940464 4.265302 5.291317 5.297005 4.296728 37 H 1.084986 2.135962 3.396095 3.876675 3.406034 38 H 2.150659 1.084559 2.158678 3.409962 3.878092 39 H 3.876545 3.410251 2.157872 1.084572 2.150718 40 H 3.398982 3.877090 3.402096 2.146321 1.083532 41 H 8.322128 9.114415 8.740071 7.463606 6.482116 42 H 11.955498 12.953938 12.793767 11.589174 10.468586 43 H 11.048335 12.209473 12.324547 11.281085 10.017858 44 H 7.056510 8.207663 8.517075 7.734642 6.504051 45 H 5.377647 6.471330 6.763333 6.034123 4.846850 46 H 6.473907 7.459161 7.335289 6.168636 4.938289 47 H 6.824458 7.978964 8.128973 7.151200 5.837887 48 H 7.862587 8.963332 8.959983 7.837075 6.554798 26 27 28 29 30 26 C 0.000000 27 C 1.398010 0.000000 28 C 2.413125 1.389587 0.000000 29 C 2.832463 2.435900 1.389671 0.000000 30 C 2.450538 2.795533 2.389653 1.394597 0.000000 31 C 1.398311 2.385171 2.727748 2.398771 1.387521 32 H 5.618685 5.565384 6.386753 7.177327 7.219560 33 H 3.041320 3.467756 3.850060 3.888092 3.501259 34 H 3.210623 3.628404 5.017580 5.901169 5.656735 35 H 2.761595 4.046598 5.003880 5.056615 4.097947 36 H 7.316358 8.353857 9.642089 10.053454 9.216069 37 H 8.356138 9.188450 10.558715 11.186876 10.522204 38 H 10.071096 10.676003 12.064904 12.877569 12.390166 39 H 8.159372 8.226302 9.525997 10.649115 10.605627 40 H 5.909488 6.172294 7.525939 8.524061 8.342384 41 H 2.150464 1.081448 2.148969 3.409423 3.876815 42 H 3.915783 3.409223 2.147433 1.083647 2.170205 43 H 3.415510 3.878819 3.388978 2.170868 1.083973 44 H 2.732391 3.971703 4.900351 4.951965 4.022322 45 H 3.465881 4.491292 5.710372 6.127948 5.423037 46 H 3.343328 3.696382 4.802055 5.514395 5.284692 47 H 4.029800 4.761327 5.692841 6.024281 5.464173 48 H 2.683901 3.214158 3.976958 4.306576 3.921030 31 32 33 34 35 31 C 0.000000 32 H 6.491055 0.000000 33 H 3.049166 4.167469 0.000000 34 H 4.450492 4.851520 4.838946 0.000000 35 H 2.822462 7.142000 4.808024 3.539870 0.000000 36 H 7.849333 8.711148 8.574606 5.297298 5.225985 37 H 9.138628 8.308980 9.271628 5.686094 6.839586 38 H 11.035430 9.003770 10.862434 7.051654 8.963257 39 H 9.445301 7.170093 9.363436 5.001083 8.085756 40 H 7.132107 6.298137 7.466957 2.757307 5.626861 41 H 3.373425 5.189782 4.011741 3.191356 4.535201 42 H 3.394555 7.950743 4.650047 6.953938 6.065575 43 H 2.135921 8.021172 4.054425 6.574245 4.563909 44 H 2.790652 5.177156 2.743087 3.623717 2.607049 45 H 4.100966 4.598833 3.821900 2.526081 3.061308 46 H 4.282337 7.317804 6.160819 2.700588 3.063311 47 H 4.465040 8.551925 6.812288 3.960832 2.527840 48 H 3.114401 7.834293 5.678196 3.792534 2.481142 36 37 38 39 40 36 H 0.000000 37 H 2.321658 0.000000 38 H 4.728368 2.462247 0.000000 39 H 6.311056 4.961182 4.304310 0.000000 40 H 4.765633 4.301667 4.961616 2.477478 0.000000 41 H 8.273414 8.875135 10.158609 7.397227 5.503456 42 H 11.118238 12.270465 13.950215 11.630987 9.548581 43 H 9.709225 11.150130 13.123067 11.558450 9.252055 44 H 6.019287 7.075332 9.016794 8.245225 6.061360 45 H 4.815249 5.491867 7.294898 6.600472 4.531268 46 H 5.846482 6.913424 8.486714 6.390023 4.053288 47 H 5.426620 7.017045 8.912657 7.563261 5.171639 48 H 6.740972 8.147381 9.955693 8.097004 5.711108 41 42 43 44 45 41 H 0.000000 42 H 4.290658 0.000000 43 H 4.960193 2.535918 0.000000 44 H 4.460858 5.948524 4.496804 0.000000 45 H 4.572855 7.183311 6.066320 1.774945 0.000000 46 H 3.534426 6.477603 6.118791 4.773062 4.395265 47 H 4.928674 6.946843 6.045278 4.953892 4.848743 48 H 3.564424 5.210543 4.623040 4.450666 4.752460 46 47 48 46 H 0.000000 47 H 1.778644 0.000000 48 H 1.773176 1.774370 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319418 0.0727156 0.0650543 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0051914738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9465649960 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000518 -0.000244 0.000374 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157064 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003291 -0.000026806 0.000005013 2 9 0.000007043 0.000014526 0.000008064 3 9 -0.000002228 0.000000887 0.000002321 4 8 0.000028802 0.000054247 0.000047297 5 7 -0.000045916 0.000072600 0.000036592 6 7 0.000016941 -0.000027646 -0.000025315 7 7 -0.000001180 -0.000005603 -0.000004901 8 7 0.000006772 0.000008923 0.000000652 9 7 -0.015867798 0.009275811 -0.014470922 10 6 0.000000617 -0.000001838 0.000000702 11 6 0.000002991 -0.000003231 -0.000005889 12 6 0.000006002 -0.000024623 -0.000011299 13 6 0.000001250 -0.000046786 -0.000008589 14 6 -0.000022568 -0.000003019 0.000010772 15 6 -0.000010342 -0.000004221 0.000004908 16 6 -0.000000460 0.000008094 0.000002952 17 6 -0.000017146 -0.000011175 -0.000004624 18 6 0.000017932 -0.000020649 0.000000399 19 6 0.015525294 -0.009067723 0.014158985 20 6 -0.000039950 0.000033834 -0.000039869 21 6 0.000029530 -0.000038119 0.000071395 22 6 -0.000234502 0.000101673 0.000091938 23 6 0.000440974 -0.000274244 0.000408481 24 6 0.000035764 0.000000060 -0.000271099 25 6 0.000089198 0.000008024 0.000029717 26 6 0.000014460 0.000015038 0.000004010 27 6 -0.000003908 -0.000010316 -0.000002291 28 6 -0.000001801 -0.000010090 -0.000005627 29 6 0.000011422 0.000021892 0.000009324 30 6 -0.000003799 -0.000007733 -0.000002938 31 6 0.000000342 -0.000003554 -0.000002268 32 1 0.000000252 -0.000001105 -0.000001062 33 1 -0.000003233 0.000007670 0.000005791 34 1 -0.000030102 -0.000052677 -0.000032785 35 1 0.000020341 0.000019640 -0.000023202 36 1 0.000004876 0.000030315 0.000011919 37 1 0.000000026 -0.000015760 0.000005644 38 1 0.000004986 0.000001362 -0.000010204 39 1 -0.000007633 0.000005593 0.000006922 40 1 0.000002143 -0.000014792 0.000002158 41 1 0.000008595 0.000014777 0.000005517 42 1 -0.000008684 -0.000016569 -0.000006891 43 1 0.000001125 0.000001019 0.000000108 44 1 -0.000010903 -0.000017787 -0.000009841 45 1 0.000030274 0.000011957 0.000008196 46 1 0.000005497 0.000004724 -0.000007906 47 1 0.000005904 -0.000006517 0.000006475 48 1 -0.000003912 -0.000000080 0.000001270 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867798 RMS 0.002727956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023392976 RMS 0.001451285 Search for a local minimum. Step number 123 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312214 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31659 0.00001 0.00000 0.00002 0.00002 3.31661 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58091 0.00000 0.00000 0.00000 0.00000 2.58092 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54677 R5 2.66331 0.00000 0.00000 0.00000 0.00000 2.66331 R6 1.84280 -0.00001 0.00000 -0.00001 -0.00001 1.84279 R7 2.57167 0.00000 0.00000 0.00000 0.00000 2.57168 R8 2.55913 0.00000 0.00000 0.00000 0.00000 2.55914 R9 2.73523 -0.00000 0.00000 -0.00001 -0.00001 2.73523 R10 2.50381 -0.00000 0.00000 -0.00000 -0.00000 2.50381 R11 2.57875 0.00000 0.00000 0.00000 0.00000 2.57875 R12 2.49805 -0.00000 0.00000 -0.00001 -0.00001 2.49805 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61737 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94980 0.00000 0.00000 0.00000 0.00000 2.94980 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06026 R21 2.97282 0.00000 0.00000 0.00001 0.00001 2.97283 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91127 0.00000 0.00000 0.00000 0.00000 2.91127 R24 2.84915 -0.00000 0.00000 -0.00000 -0.00000 2.84915 R25 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06600 R28 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59522 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78240 -0.00003 0.00000 -0.00007 -0.00007 2.78234 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70675 R33 2.65621 0.00007 0.00000 0.00015 0.00015 2.65635 R34 2.65548 0.00007 0.00000 0.00014 0.00014 2.65562 R35 2.62266 -0.00007 0.00000 -0.00015 -0.00015 2.62251 R36 2.05033 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R37 2.65585 0.00020 0.00000 0.00042 0.00042 2.65627 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65386 0.00020 0.00000 0.00043 0.00043 2.65429 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R43 2.64186 0.00000 0.00000 0.00000 0.00000 2.64186 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63541 -0.00000 0.00000 -0.00000 -0.00000 2.63541 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55633 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86836 -0.00000 0.00000 -0.00000 -0.00000 1.86836 A3 1.91209 0.00000 0.00000 0.00000 0.00000 1.91209 A4 2.10174 -0.00000 0.00000 -0.00000 -0.00000 2.10174 A5 2.26509 -0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.96720 -0.00001 0.00000 -0.00001 -0.00001 1.96719 A9 2.01418 -0.00000 0.00000 -0.00000 -0.00000 2.01418 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14792 0.00000 0.00000 0.00000 0.00000 2.14792 A12 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A13 2.14234 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21195 -0.00000 0.00000 -0.00000 -0.00000 2.21195 A15 1.95456 -0.00000 0.00000 -0.00000 -0.00000 1.95456 A16 1.90958 -0.00000 0.00000 -0.00001 -0.00001 1.90957 A17 1.85669 -0.00000 0.00000 -0.00000 -0.00000 1.85669 A18 1.92425 -0.00000 0.00000 -0.00000 -0.00000 1.92425 A19 1.91607 0.00000 0.00000 0.00000 0.00000 1.91607 A20 1.90093 0.00001 0.00000 0.00001 0.00001 1.90094 A21 1.91844 -0.00000 0.00000 -0.00001 -0.00001 1.91843 A22 1.92482 0.00000 0.00000 0.00001 0.00001 1.92483 A23 1.86758 0.00000 0.00000 0.00000 0.00000 1.86759 A24 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A25 1.90679 0.00000 0.00000 0.00001 0.00001 1.90680 A26 1.92905 -0.00001 0.00000 -0.00002 -0.00002 1.92903 A27 1.93800 0.00000 0.00000 0.00000 0.00000 1.93800 A28 1.92610 0.00001 0.00000 0.00001 0.00001 1.92611 A29 1.88505 -0.00001 0.00000 -0.00002 -0.00002 1.88504 A30 1.91516 -0.00000 0.00000 -0.00001 -0.00001 1.91515 A31 1.90624 0.00000 0.00000 0.00001 0.00001 1.90625 A32 1.89239 0.00000 0.00000 0.00001 0.00001 1.89239 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A35 1.92717 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A36 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90216 A37 1.89437 -0.00000 0.00000 -0.00000 -0.00000 1.89436 A38 1.89419 0.00000 0.00000 0.00000 0.00000 1.89420 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A41 2.16322 -0.00000 0.00000 -0.00000 -0.00000 2.16322 A42 1.93155 -0.00001 0.00000 -0.00001 -0.00001 1.93153 A43 2.11032 0.00000 0.00000 0.00000 0.00000 2.11032 A44 2.24099 0.00001 0.00000 0.00001 0.00001 2.24100 A45 1.98862 0.00001 0.00000 0.00002 0.00002 1.98864 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21056 -0.00000 0.00000 -0.00001 -0.00001 2.21055 A48 2.11817 -0.00002 0.00000 -0.00004 -0.00004 2.11813 A49 2.09341 -0.00002 0.00000 -0.00005 -0.00005 2.09336 A50 2.07161 0.00004 0.00000 0.00009 0.00009 2.07170 A51 2.11027 0.00001 0.00000 0.00003 0.00003 2.11030 A52 2.09617 0.00000 0.00000 0.00001 0.00001 2.09618 A53 2.07654 -0.00002 0.00000 -0.00004 -0.00004 2.07651 A54 2.09352 -0.00004 0.00000 -0.00009 -0.00009 2.09344 A55 2.10121 0.00002 0.00000 0.00005 0.00005 2.10126 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09614 -0.00001 0.00000 -0.00001 -0.00001 2.09613 A58 2.09966 -0.00000 0.00000 -0.00001 -0.00001 2.09965 A59 2.08738 0.00001 0.00000 0.00002 0.00002 2.08740 A60 2.09484 -0.00004 0.00000 -0.00009 -0.00009 2.09475 A61 2.08862 0.00002 0.00000 0.00004 0.00004 2.08866 A62 2.09972 0.00002 0.00000 0.00005 0.00005 2.09977 A63 2.10869 0.00001 0.00000 0.00003 0.00003 2.10872 A64 2.08059 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09389 -0.00002 0.00000 -0.00003 -0.00003 2.09386 A66 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A67 2.13482 -0.00000 0.00000 -0.00000 -0.00000 2.13481 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A71 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06378 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07831 0.00000 0.00000 0.00000 0.00000 2.07831 A81 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A82 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13964 A85 3.14459 0.00000 0.00000 0.00000 0.00000 3.14459 D1 -0.00056 0.00000 0.00000 0.00001 0.00001 -0.00055 D2 3.13324 0.00000 0.00000 0.00001 0.00001 3.13325 D3 0.00766 -0.00001 0.00000 -0.00001 -0.00001 0.00765 D4 -3.10842 -0.00002 0.00000 -0.00004 -0.00004 -3.10846 D5 1.16193 0.00004 0.00000 0.00008 0.00008 1.16201 D6 -0.95366 0.00004 0.00000 0.00008 0.00008 -0.95358 D7 -3.05261 0.00004 0.00000 0.00009 0.00009 -3.05252 D8 0.01080 0.00000 0.00000 0.00000 0.00000 0.01081 D9 3.06265 -0.00002 0.00000 -0.00004 -0.00004 3.06261 D10 -0.01317 -0.00000 0.00000 -0.00000 -0.00000 -0.01317 D11 3.12853 -0.00000 0.00000 -0.00000 -0.00000 3.12853 D12 -3.05402 0.00002 0.00000 0.00004 0.00004 -3.05398 D13 0.08768 0.00002 0.00000 0.00004 0.00004 0.08772 D14 -1.59068 0.00003 0.00000 0.00006 0.00006 -1.59062 D15 2.55356 0.00003 0.00000 0.00007 0.00007 2.55363 D16 0.50272 0.00003 0.00000 0.00006 0.00006 0.50278 D17 1.44079 0.00001 0.00000 0.00001 0.00001 1.44080 D18 -0.69816 0.00001 0.00000 0.00002 0.00002 -0.69813 D19 -2.74900 0.00001 0.00000 0.00001 0.00001 -2.74898 D20 -0.00541 -0.00000 0.00000 -0.00000 -0.00000 -0.00542 D21 3.12878 0.00000 0.00000 0.00000 0.00000 3.12879 D22 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D23 -3.13618 -0.00000 0.00000 -0.00001 -0.00001 -3.13619 D24 0.00905 0.00000 0.00000 0.00000 0.00000 0.00906 D25 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D26 -0.00675 -0.00000 0.00000 -0.00000 -0.00000 -0.00675 D27 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D28 0.01301 -0.00000 0.00000 -0.00001 -0.00001 0.01300 D29 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D30 0.90024 0.00002 0.00000 0.00005 0.00005 0.90028 D31 3.02077 0.00003 0.00000 0.00005 0.00005 3.02082 D32 -1.14409 0.00002 0.00000 0.00004 0.00004 -1.14405 D33 3.03081 0.00002 0.00000 0.00004 0.00004 3.03085 D34 -1.13184 0.00002 0.00000 0.00004 0.00004 -1.13180 D35 0.98649 0.00001 0.00000 0.00003 0.00003 0.98652 D36 -1.15809 0.00002 0.00000 0.00005 0.00005 -1.15804 D37 0.96244 0.00003 0.00000 0.00006 0.00006 0.96250 D38 3.08077 0.00002 0.00000 0.00004 0.00004 3.08081 D39 -1.01866 0.00001 0.00000 0.00002 0.00002 -1.01864 D40 1.10901 0.00001 0.00000 0.00002 0.00002 1.10903 D41 -3.10831 0.00001 0.00000 0.00002 0.00002 -3.10829 D42 -3.13536 0.00001 0.00000 0.00002 0.00002 -3.13534 D43 -1.00769 0.00001 0.00000 0.00002 0.00002 -1.00767 D44 1.05817 0.00001 0.00000 0.00002 0.00002 1.05820 D45 1.04291 0.00001 0.00000 0.00002 0.00002 1.04293 D46 -3.11261 0.00001 0.00000 0.00002 0.00002 -3.11260 D47 -1.04675 0.00001 0.00000 0.00002 0.00002 -1.04672 D48 -0.03581 0.00001 0.00000 0.00002 0.00002 -0.03578 D49 -3.14042 0.00000 0.00000 0.00001 0.00001 -3.14041 D50 2.04039 0.00001 0.00000 0.00002 0.00002 2.04042 D51 -1.06422 0.00000 0.00000 0.00001 0.00001 -1.06422 D52 -2.13205 0.00001 0.00000 0.00002 0.00002 -2.13203 D53 1.04652 0.00000 0.00000 0.00001 0.00001 1.04652 D54 0.99887 -0.00000 0.00000 -0.00000 -0.00000 0.99886 D55 3.09783 -0.00000 0.00000 -0.00000 -0.00000 3.09783 D56 -1.08855 0.00000 0.00000 0.00000 0.00000 -1.08854 D57 -1.13516 -0.00001 0.00000 -0.00001 -0.00001 -1.13518 D58 0.96380 -0.00001 0.00000 -0.00001 -0.00001 0.96379 D59 3.06061 -0.00000 0.00000 -0.00001 -0.00001 3.06060 D60 3.07584 -0.00001 0.00000 -0.00002 -0.00002 3.07582 D61 -1.10838 -0.00001 0.00000 -0.00002 -0.00002 -1.10840 D62 0.98843 -0.00001 0.00000 -0.00002 -0.00002 0.98841 D63 2.35344 0.00001 0.00000 0.00002 0.00002 2.35346 D64 -0.79677 0.00001 0.00000 0.00002 0.00002 -0.79675 D65 -1.78865 0.00001 0.00000 0.00003 0.00003 -1.78862 D66 1.34433 0.00001 0.00000 0.00002 0.00002 1.34435 D67 0.29207 0.00002 0.00000 0.00003 0.00003 0.29210 D68 -2.85815 0.00001 0.00000 0.00003 0.00003 -2.85811 D69 -0.01314 0.00001 0.00000 0.00001 0.00001 -0.01313 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13999 D71 3.10053 0.00002 0.00000 0.00004 0.00004 3.10057 D72 -0.02954 0.00002 0.00000 0.00003 0.00003 -0.02950 D73 2.87508 0.00002 0.00000 0.00005 0.00005 2.87513 D74 -0.26689 0.00002 0.00000 0.00004 0.00004 -0.26685 D75 -0.27861 0.00003 0.00000 0.00006 0.00006 -0.27855 D76 2.86261 0.00002 0.00000 0.00005 0.00005 2.86266 D77 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12881 D78 -0.03433 0.00000 0.00000 0.00000 0.00000 -0.03432 D79 -0.01241 0.00000 0.00000 0.00000 0.00000 -0.01240 D80 3.10764 0.00001 0.00000 0.00001 0.00001 3.10765 D81 -3.13223 0.00001 0.00000 0.00002 0.00002 -3.13221 D82 0.00342 -0.00000 0.00000 -0.00001 -0.00001 0.00341 D83 0.00900 0.00000 0.00000 0.00001 0.00001 0.00901 D84 -3.13854 -0.00001 0.00000 -0.00001 -0.00001 -3.13856 D85 0.00673 -0.00000 0.00000 -0.00001 -0.00001 0.00672 D86 3.13813 -0.00000 0.00000 -0.00001 -0.00001 3.13812 D87 -3.11355 -0.00001 0.00000 -0.00002 -0.00002 -3.11357 D88 0.01785 -0.00001 0.00000 -0.00001 -0.00001 0.01783 D89 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D90 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D91 0.00987 -0.00000 0.00000 -0.00001 -0.00001 0.00986 D92 -3.12897 -0.00000 0.00000 -0.00000 -0.00000 -3.12897 D93 3.13850 0.00001 0.00000 0.00002 0.00002 3.13851 D94 -0.00096 0.00000 0.00000 0.00001 0.00001 -0.00095 D95 -0.00585 0.00000 0.00000 0.00001 0.00001 -0.00585 D96 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D97 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 D98 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13557 D99 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D100 0.00386 0.00001 0.00000 0.00002 0.00002 0.00388 D101 -3.10724 -0.00002 0.00000 -0.00004 -0.00004 -3.10728 D102 0.02198 -0.00002 0.00000 -0.00003 -0.00003 0.02195 D103 -0.00074 -0.00001 0.00000 -0.00002 -0.00002 -0.00076 D104 3.12848 -0.00001 0.00000 -0.00002 -0.00002 3.12846 D105 -0.02716 0.00002 0.00000 0.00004 0.00004 -0.02712 D106 3.10459 0.00002 0.00000 0.00004 0.00004 3.10463 D107 -3.13301 0.00001 0.00000 0.00003 0.00003 -3.13298 D108 -0.00125 0.00001 0.00000 0.00002 0.00002 -0.00123 D109 -3.14132 0.00001 0.00000 0.00001 0.00001 -3.14130 D110 0.00226 0.00001 0.00000 0.00001 0.00001 0.00227 D111 0.01272 0.00000 0.00000 0.00001 0.00001 0.01273 D112 -3.12689 0.00000 0.00000 0.00001 0.00001 -3.12689 D113 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14134 D114 -0.00207 0.00001 0.00000 0.00002 0.00002 -0.00205 D115 -0.00174 0.00000 0.00000 0.00001 0.00001 -0.00173 D116 3.13754 0.00001 0.00000 0.00002 0.00002 3.13756 D117 -0.00025 -0.00000 0.00000 -0.00001 -0.00001 -0.00026 D118 3.14139 -0.00000 0.00000 -0.00001 -0.00001 3.14138 D119 -3.13948 -0.00001 0.00000 -0.00002 -0.00002 -3.13951 D120 0.00215 -0.00001 0.00000 -0.00002 -0.00002 0.00213 D121 3.13368 -0.00000 0.00000 -0.00001 -0.00001 3.13367 D122 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D123 -0.00795 -0.00001 0.00000 -0.00001 -0.00001 -0.00796 D124 -3.13987 -0.00000 0.00000 -0.00001 -0.00001 -3.13988 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032684 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-5.649596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.011781 7.923799 6.659820 2 9 0 -2.052431 10.789996 2.833458 3 9 0 2.376995 9.530869 -0.064530 4 8 0 1.080068 8.397024 4.427098 5 7 0 1.116532 11.145704 5.107123 6 7 0 2.109161 10.852453 5.990677 7 7 0 2.786381 12.452888 4.524736 8 7 0 -0.511629 7.354351 6.481546 9 7 0 3.780744 4.329070 12.020319 10 6 0 3.080180 11.664411 5.599056 11 6 0 1.546744 12.092790 4.239999 12 6 0 -0.121659 10.396220 5.120594 13 6 0 -0.070660 9.166028 4.161089 14 6 0 -1.365484 8.291855 4.345669 15 6 0 -1.340308 7.063096 3.416742 16 6 0 -1.495701 7.843543 5.779280 17 6 0 -2.216901 7.248652 8.040080 18 6 0 -0.890375 7.017007 7.770387 19 6 0 3.002529 4.783958 11.310616 20 6 0 0.108736 6.452965 8.693126 21 6 0 -0.127161 6.390232 10.077451 22 6 0 0.814841 5.842897 10.937084 23 6 0 2.027808 5.349272 10.426331 24 6 0 2.278155 5.417208 9.045903 25 6 0 1.327420 5.963183 8.193347 26 6 0 0.043398 9.656715 2.718298 27 6 0 1.171373 9.352232 1.950577 28 6 0 1.279323 9.839740 0.653799 29 6 0 0.299064 10.634907 0.072431 30 6 0 -0.831264 10.946871 0.827374 31 6 0 -0.936104 10.456113 2.120965 32 1 0 4.032519 11.694431 6.109929 33 1 0 0.930342 12.475230 3.438850 34 1 0 0.969737 8.016107 5.317981 35 1 0 -2.230075 8.912388 4.097961 36 1 0 -2.762902 7.041053 8.948238 37 1 0 -1.046730 6.790463 10.491449 38 1 0 0.625464 5.801665 12.004172 39 1 0 3.215116 5.039845 8.650971 40 1 0 1.519071 6.010070 7.127933 41 1 0 1.961410 8.747202 2.374027 42 1 0 0.425639 10.996895 -0.941094 43 1 0 -1.630598 11.562508 0.431076 44 1 0 -0.947248 11.054925 4.846608 45 1 0 -0.265123 10.057905 6.147036 46 1 0 -0.443485 6.471978 3.611755 47 1 0 -2.221557 6.437655 3.582513 48 1 0 -1.328939 7.376642 2.370106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876113 0.000000 3 F 8.765755 5.440914 0.000000 4 O 4.685319 4.251887 4.810649 0.000000 5 N 5.462098 3.916428 5.562594 2.831785 0.000000 6 N 5.937071 5.224057 6.203536 3.087547 1.360873 7 N 7.660934 5.388852 5.455928 4.401257 2.199158 8 N 2.570372 5.242735 7.478803 2.800254 4.349058 9 N 9.369921 12.655746 13.231508 9.027675 10.067611 10 C 7.226991 5.895492 6.092838 4.006214 2.089729 11 C 6.634469 4.077952 5.077571 3.729809 1.354237 12 C 4.103034 3.018928 5.820448 2.433489 1.447420 13 C 4.054255 2.885704 4.896936 1.409362 2.494700 14 C 2.863748 2.999898 5.915333 2.449166 3.858066 15 C 3.748624 3.838896 5.659284 2.942516 5.055802 16 C 1.755075 4.203498 7.210753 2.961304 4.263781 17 C 1.729965 6.298975 9.591512 5.024182 5.907709 18 C 2.560468 6.321320 8.853312 4.118820 5.307240 19 C 8.225596 11.553671 12.341734 8.008304 9.083618 20 C 4.004412 7.603696 9.555890 4.787677 5.991400 21 C 4.727903 8.691376 10.908446 6.116462 6.990383 22 C 6.104767 9.917852 11.707987 6.998130 7.886648 23 C 6.797960 10.193211 11.298931 6.795425 7.919787 24 C 6.321377 9.285218 9.996597 5.625662 7.048334 25 C 5.002438 7.965546 9.056629 4.491036 6.035543 26 C 5.279462 2.385390 3.633957 2.362520 3.012506 27 C 6.458805 3.638620 2.355014 2.655920 3.630886 28 C 7.626054 4.093224 1.347695 4.044616 4.643720 29 C 7.855284 3.629993 2.357001 4.957944 5.126138 30 C 6.921780 2.353770 3.618491 4.807589 4.706347 31 C 5.596629 1.365763 4.075425 3.690940 3.688630 32 H 8.008883 6.969926 6.748756 4.735164 3.132044 33 H 6.828653 3.479001 4.799556 4.198906 2.141364 34 H 4.202563 4.795915 5.765960 0.975163 3.140125 35 H 2.855082 2.270669 6.239707 3.366151 4.147998 36 H 2.465368 7.207627 10.669944 6.086689 6.830252 37 H 4.452781 8.697846 11.430678 6.624248 7.255260 38 H 6.804051 10.777595 12.752583 8.022132 8.738946 39 H 7.145357 9.729067 9.840310 5.802602 7.365081 40 H 4.940659 7.351587 8.053793 3.631086 5.533575 41 H 6.616543 4.527140 2.594881 2.261523 3.733154 42 H 8.890088 4.520053 2.593335 6.000424 6.089369 43 H 7.344734 2.558546 4.520396 5.773750 5.439289 44 H 4.165811 2.311793 6.123121 3.369040 2.082138 45 H 3.515890 3.835391 6.770680 2.743401 2.042963 46 H 4.242008 4.673300 5.552206 2.586851 5.149126 47 H 3.507548 4.419565 6.634423 3.931053 5.969338 48 H 4.640365 3.519818 4.929715 3.328019 5.260934 6 7 8 9 10 6 N 0.000000 7 N 2.273544 0.000000 8 N 4.398433 6.379738 0.000000 9 N 9.039098 11.098150 7.632483 0.000000 10 C 1.324961 1.364616 5.679481 9.773978 0.000000 11 C 2.218022 1.321909 5.631540 11.216037 2.093315 12 C 2.437571 3.611319 3.355181 9.982248 3.476925 13 C 3.308027 4.370168 2.976768 9.999849 4.270534 14 C 4.619077 5.880837 2.483939 10.054232 5.719182 15 C 5.734388 6.878013 3.188191 10.378902 6.743538 16 C 4.700347 6.415307 1.304180 8.896233 5.964076 17 C 5.991848 8.029604 2.312607 7.767754 7.315504 18 C 5.184133 7.321311 1.385049 6.863401 6.486783 19 C 8.119513 10.242430 6.502010 1.147266 8.942515 20 C 5.537186 7.781024 2.467476 5.391176 6.749957 21 C 6.450913 8.722223 3.742709 4.826473 7.626272 22 C 7.158062 9.417916 4.888336 3.501664 8.216832 23 C 7.068709 9.266370 5.102001 2.579611 8.018170 24 C 6.237375 8.378545 4.255742 3.505563 7.179940 25 C 5.419210 7.596285 2.871883 4.830615 6.504346 26 C 4.050387 4.313439 4.446457 11.352496 4.642376 27 C 4.410501 4.341499 5.230077 11.551653 4.722406 28 C 5.495133 4.907536 6.583867 12.877204 5.570285 29 C 6.192690 5.414316 7.245414 13.951262 6.272006 30 C 5.942618 5.387572 6.706566 13.796663 6.211538 31 C 4.940181 4.860259 5.368033 12.561310 5.448636 32 H 2.102963 2.154287 6.294734 9.446939 1.081130 33 H 3.245741 2.150471 6.128677 12.170716 3.153683 34 H 3.129803 4.859471 1.996560 8.149684 4.224109 35 H 5.116170 6.154844 3.325961 10.949909 6.166500 36 H 6.856452 8.924678 3.354244 7.720870 8.169093 37 H 6.834936 9.075101 4.084559 5.630311 8.045015 38 H 7.992117 10.239642 5.848351 3.482037 9.023465 39 H 6.487427 8.494870 4.894075 3.489648 7.295016 40 H 5.009015 7.063470 2.519653 5.645916 6.061856 41 H 4.187370 4.363282 4.992762 10.764795 4.490274 42 H 7.134743 6.129300 8.321189 14.957101 7.089833 43 H 6.737888 6.087736 7.454453 14.694074 6.993556 44 H 3.269790 3.999736 4.069034 10.911149 4.142201 45 H 2.508581 4.204697 2.735300 9.147898 3.751293 46 H 5.600342 6.858341 3.003153 9.650913 6.582320 47 H 6.636627 7.883543 3.488349 10.567418 7.713225 48 H 6.083612 6.880883 4.191949 11.336806 6.946323 11 12 13 14 15 11 C 0.000000 12 C 2.537196 0.000000 13 C 3.344871 1.560969 0.000000 14 C 4.789504 2.564364 1.573155 0.000000 15 C 5.857528 3.936741 2.566783 1.540580 0.000000 16 C 5.448115 2.972881 2.529476 1.507706 2.492955 17 C 7.216046 4.777094 4.830037 3.932156 4.709363 18 C 6.645808 4.362501 4.279867 3.685059 4.377075 19 C 10.272875 8.920449 8.931000 8.938420 9.293435 20 C 7.328427 5.325912 5.285098 4.945222 5.505653 21 C 8.330485 6.373258 6.535410 6.164652 6.803640 22 C 9.189548 7.445894 7.598777 7.361926 7.917644 23 C 9.163905 7.631694 7.630495 7.559608 7.963400 24 C 8.258030 6.779212 6.590295 6.605444 6.891274 25 C 7.297201 5.585111 5.335911 5.242048 5.580549 26 C 3.241926 2.518956 1.528211 2.548751 3.021477 27 C 3.590685 3.579225 2.542377 3.646438 3.701124 28 C 4.243651 4.714305 3.818040 4.798006 4.712332 29 C 4.588110 5.071284 4.360209 5.149872 5.160406 30 C 4.314402 4.386170 3.855330 4.439922 4.695493 31 C 3.651513 3.108806 2.564257 3.133320 3.654447 32 H 3.135985 4.463332 5.198738 6.620315 7.587475 33 H 1.080764 2.873543 3.531919 4.857342 5.869202 34 H 4.256093 2.625842 1.934720 2.544540 3.139943 35 H 4.939585 2.773617 2.175176 1.092675 2.162319 36 H 8.140063 5.734473 5.889014 4.970002 5.711541 37 H 8.597756 6.534779 6.831506 6.334539 7.086042 38 H 10.035407 8.309740 8.562562 8.295636 8.899405 39 H 8.484348 7.231071 6.926814 7.077647 7.227903 40 H 6.733529 5.095069 4.614053 4.611745 4.801859 41 H 3.853148 3.821264 2.738305 3.893962 3.850300 42 H 5.413094 6.115914 5.443405 6.202841 6.130586 43 H 4.988446 5.062480 4.699949 5.107984 5.407696 44 H 2.768598 1.091126 2.192321 2.839088 4.258369 45 H 3.325720 1.090240 2.185691 2.752208 4.192780 46 H 5.995768 4.216615 2.774648 2.168101 1.091669 47 H 6.827366 4.737668 3.522091 2.180212 1.093278 48 H 5.831647 4.259174 2.827152 2.177568 1.092652 16 17 18 19 20 16 C 0.000000 17 C 2.446476 0.000000 18 C 2.239217 1.373340 0.000000 19 C 7.758274 6.634272 5.716155 0.000000 20 C 3.605334 2.543261 1.472350 4.243922 0.000000 21 C 4.739124 3.042167 2.509559 3.727703 1.405681 22 C 5.995343 4.422695 3.783419 2.459036 2.430249 23 C 6.342838 5.226795 4.283827 1.432348 2.811578 24 C 5.549767 4.956953 3.771721 2.460620 2.429736 25 C 4.163351 3.773344 2.491596 3.730138 1.405295 26 C 3.876342 6.263313 5.776123 10.311554 6.779887 27 C 4.903916 7.279251 6.601081 10.575092 7.415991 28 C 6.160854 8.572892 7.957465 11.920491 8.801779 29 C 6.601592 9.015555 8.588509 12.955274 9.583384 30 C 5.881623 8.223135 7.978268 12.750601 9.107626 31 C 4.530114 6.853041 6.614039 11.495036 7.765964 32 H 6.745361 7.908583 6.990730 8.709917 7.038604 33 H 5.728509 7.641569 7.202043 11.198853 8.034310 34 H 2.514152 4.260689 3.236127 7.105681 3.817898 35 H 2.123338 4.278843 4.344419 9.820716 5.712648 36 H 3.506007 1.079799 2.212299 6.626877 2.942318 37 H 4.849237 2.754713 2.734949 4.592776 2.164017 38 H 6.886065 5.087910 4.658300 2.677160 3.413828 39 H 6.188630 5.895661 4.641083 2.680369 3.412958 40 H 3.777478 4.040245 2.689256 4.604219 2.152912 41 H 4.935986 7.197783 6.344049 9.831269 6.973302 42 H 7.668025 10.084336 9.667539 13.976600 10.656732 43 H 6.515534 8.766416 8.664583 13.630077 9.868850 44 H 3.388754 5.128158 4.985630 9.834082 6.090061 45 H 2.559876 3.909598 3.503323 8.071841 4.429214 46 H 2.772456 4.833042 4.217937 8.602144 5.111325 47 H 2.707244 4.530745 4.432379 9.473614 5.616838 48 H 3.445036 5.740511 5.429983 10.267246 6.549861 21 22 23 24 25 21 C 0.000000 22 C 1.387772 0.000000 23 C 2.418513 1.405640 0.000000 24 C 2.792205 2.428799 1.404589 0.000000 25 C 2.418269 2.793796 2.419431 1.388826 0.000000 26 C 8.053331 9.093337 9.050178 7.937640 6.728080 27 C 8.746755 9.654007 9.412522 8.188591 7.105081 28 C 10.133239 11.042483 10.780859 9.538546 8.477900 29 C 10.876551 11.885708 11.752861 10.567136 9.425062 30 C 10.335504 11.444057 11.473769 10.382189 9.151755 31 C 8.971703 10.103045 10.190373 9.147501 7.885669 32 H 7.821682 8.239862 7.931661 7.148515 6.671237 33 H 9.067334 10.011228 10.040348 9.114346 8.072773 34 H 5.147739 6.026703 5.858905 4.729020 3.551080 35 H 6.821864 8.091161 8.418648 7.551327 6.174606 36 H 2.940378 4.265129 5.291293 5.297043 4.296789 37 H 1.084982 2.135864 3.396183 3.876892 3.406207 38 H 2.150606 1.084546 2.158891 3.410359 3.878300 39 H 3.876752 3.410648 2.158089 1.084560 2.150668 40 H 3.399156 3.877308 3.402190 2.146229 1.083529 41 H 8.322270 9.114578 8.740133 7.463451 6.482067 42 H 11.955554 12.954006 12.793786 11.588996 10.468500 43 H 11.048318 12.209436 12.324503 11.280882 10.017742 44 H 7.056460 8.207563 8.516968 7.734413 6.503892 45 H 5.377641 6.471257 6.763218 6.033883 4.846682 46 H 6.473946 7.459193 7.335271 6.168454 4.938214 47 H 6.824439 7.978920 8.128932 7.151038 5.837821 48 H 7.862598 8.963330 8.959953 7.836885 6.554712 26 27 28 29 30 26 C 0.000000 27 C 1.398010 0.000000 28 C 2.413123 1.389587 0.000000 29 C 2.832461 2.435900 1.389671 0.000000 30 C 2.450536 2.795534 2.389654 1.394597 0.000000 31 C 1.398309 2.385172 2.727748 2.398770 1.387520 32 H 5.618588 5.565273 6.386651 7.177232 7.219461 33 H 3.041363 3.467877 3.850208 3.888197 3.501278 34 H 3.210615 3.628401 5.017576 5.901161 5.656724 35 H 2.761553 4.046550 5.003810 5.056531 4.097869 36 H 7.316363 8.353881 9.642093 10.053426 9.216023 37 H 8.356175 9.188533 10.558787 11.186905 10.522191 38 H 10.071130 10.676109 12.065013 12.877624 12.390157 39 H 8.159160 8.226107 9.525809 10.648916 10.605414 40 H 5.909358 6.172192 7.525840 8.523945 8.342249 41 H 2.150466 1.081448 2.148969 3.409423 3.876816 42 H 3.915781 3.409223 2.147433 1.083647 2.170204 43 H 3.415508 3.878820 3.388979 2.170867 1.083973 44 H 2.732412 3.971739 4.900402 4.952017 4.022358 45 H 3.465889 4.491299 5.710391 6.127974 5.423060 46 H 3.343332 3.696368 4.802020 5.514360 5.284677 47 H 4.029794 4.761296 5.692777 6.024211 5.464131 48 H 2.683893 3.214112 3.976882 4.306505 3.920999 31 32 33 34 35 31 C 0.000000 32 H 6.490953 0.000000 33 H 3.049143 4.167470 0.000000 34 H 4.450479 4.851586 4.839055 0.000000 35 H 2.822404 7.141979 4.807963 3.539853 0.000000 36 H 7.849298 8.711353 8.574595 5.297367 5.225992 37 H 9.138612 8.309355 9.271706 5.686222 6.839559 38 H 11.035404 9.004155 10.862511 7.051768 8.963195 39 H 9.445081 7.169976 9.363297 5.000869 8.085579 40 H 7.131964 6.298073 7.466875 2.757151 5.626747 41 H 3.373426 5.189664 4.011874 3.191360 4.535171 42 H 3.394554 7.950664 4.650173 6.953931 6.065481 43 H 2.135921 8.021076 4.054403 6.574233 4.563831 44 H 2.790668 5.177164 2.743062 3.623732 2.607025 45 H 4.100979 4.598839 3.821893 2.526094 3.061365 46 H 4.282343 7.317752 6.160871 2.700507 3.063315 47 H 4.465033 8.551900 6.812299 3.960772 2.527857 48 H 3.114407 7.834208 5.678218 3.792465 2.481138 36 37 38 39 40 36 H 0.000000 37 H 2.321539 0.000000 38 H 4.728196 2.462171 0.000000 39 H 6.311093 4.961386 4.304721 0.000000 40 H 4.765682 4.301812 4.961821 2.477408 0.000000 41 H 8.273470 8.875261 10.158770 7.397047 5.503379 42 H 11.118200 12.270492 13.950278 11.630793 9.548467 43 H 9.709157 11.150086 13.123021 11.558233 9.251912 44 H 6.019231 7.075293 9.016700 8.244976 6.061166 45 H 4.815291 5.491904 7.294845 6.600203 4.531057 46 H 5.846503 6.913431 8.486733 6.389841 4.053208 47 H 5.426615 7.016986 8.912595 7.563105 5.171569 48 H 6.740971 8.147359 9.955675 8.096810 5.711007 41 42 43 44 45 41 H 0.000000 42 H 4.290657 0.000000 43 H 4.960194 2.535918 0.000000 44 H 4.460888 5.948586 4.496835 0.000000 45 H 4.572853 7.183345 6.066346 1.774953 0.000000 46 H 3.534421 6.477552 6.118779 4.773054 4.395262 47 H 4.928656 6.946750 6.045238 4.953885 4.848775 48 H 3.564386 5.210453 4.623019 4.450676 4.752481 46 47 48 46 H 0.000000 47 H 1.778643 0.000000 48 H 1.773172 1.774371 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320835 0.0727680 0.0651052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8782772440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8196364221 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000552 0.000227 -0.000343 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120070 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004779 -0.000010472 -0.000027192 2 9 0.000009327 0.000015537 0.000002565 3 9 0.000005349 -0.000000700 -0.000003390 4 8 0.000032332 0.000061959 0.000033696 5 7 -0.000038578 0.000073967 0.000036280 6 7 0.000015363 -0.000022740 -0.000029562 7 7 0.000006970 -0.000001274 -0.000004330 8 7 -0.000001627 0.000018568 0.000005648 9 7 0.027138986 -0.015858885 0.024746051 10 6 -0.000001850 -0.000001298 -0.000001876 11 6 -0.000000276 -0.000009019 -0.000001629 12 6 0.000000650 -0.000028058 -0.000010050 13 6 -0.000003408 -0.000055227 -0.000005835 14 6 -0.000021059 -0.000005775 0.000012758 15 6 -0.000008146 0.000001374 0.000001892 16 6 -0.000031331 0.000017200 0.000001471 17 6 0.000021527 -0.000022814 -0.000011947 18 6 -0.000040103 -0.000004877 -0.000009029 19 6 -0.026546683 0.015523049 -0.024207955 20 6 0.000080277 -0.000030950 0.000070517 21 6 -0.000063010 0.000035590 -0.000129251 22 6 0.000403486 -0.000163267 -0.000155518 23 6 -0.000769454 0.000434422 -0.000702809 24 6 -0.000080441 -0.000043110 0.000458045 25 6 -0.000104498 0.000098285 -0.000035800 26 6 0.000018397 0.000015883 0.000007348 27 6 -0.000005596 -0.000008833 -0.000003978 28 6 -0.000009838 -0.000007683 -0.000000555 29 6 0.000012773 0.000020576 0.000008376 30 6 -0.000004758 -0.000007477 -0.000002739 31 6 -0.000001873 -0.000002652 -0.000000132 32 1 0.000000452 -0.000000835 -0.000000900 33 1 -0.000003484 0.000007006 0.000006112 34 1 -0.000037407 -0.000060780 -0.000016961 35 1 0.000020087 0.000017267 -0.000022587 36 1 0.000008926 0.000028151 0.000007507 37 1 -0.000014979 -0.000005307 -0.000011120 38 1 -0.000007473 0.000002641 0.000018018 39 1 0.000016135 -0.000002130 -0.000010287 40 1 -0.000015566 -0.000006078 -0.000006486 41 1 0.000007376 0.000013850 0.000006898 42 1 -0.000008349 -0.000015866 -0.000007026 43 1 0.000000904 0.000001106 0.000000020 44 1 -0.000010561 -0.000017460 -0.000008465 45 1 0.000028258 0.000009303 0.000005858 46 1 0.000005352 0.000004415 -0.000006715 47 1 0.000006144 -0.000004881 0.000008119 48 1 -0.000003947 -0.000001697 -0.000003053 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138986 RMS 0.004665115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040005030 RMS 0.002481853 Search for a local minimum. Step number 124 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311940 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31661 -0.00002 0.00000 -0.00002 -0.00002 3.31659 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58092 -0.00000 0.00000 -0.00000 -0.00000 2.58092 R4 2.54677 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66331 -0.00000 0.00000 -0.00000 -0.00000 2.66331 R6 1.84279 0.00001 0.00000 0.00002 0.00002 1.84281 R7 2.57168 -0.00000 0.00000 -0.00000 -0.00000 2.57167 R8 2.55914 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R9 2.73523 0.00001 0.00000 0.00001 0.00001 2.73524 R10 2.50381 0.00000 0.00000 0.00000 0.00000 2.50381 R11 2.57875 -0.00000 0.00000 -0.00000 -0.00000 2.57875 R12 2.49805 0.00000 0.00000 0.00000 0.00000 2.49805 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61736 0.00000 0.00000 0.00001 0.00001 2.61737 R15 2.16802 0.04001 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94980 -0.00000 0.00000 -0.00000 -0.00000 2.94980 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97283 -0.00000 0.00000 -0.00000 -0.00000 2.97283 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91127 -0.00000 0.00000 -0.00000 -0.00000 2.91127 R24 2.84915 -0.00000 0.00000 -0.00000 -0.00000 2.84915 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06486 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06482 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59522 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78234 0.00005 0.00000 0.00007 0.00007 2.78240 R32 2.70675 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65635 -0.00012 0.00000 -0.00014 -0.00014 2.65621 R34 2.65562 -0.00011 0.00000 -0.00014 -0.00014 2.65548 R35 2.62251 0.00012 0.00000 0.00015 0.00015 2.62266 R36 2.05032 0.00001 0.00000 0.00001 0.00001 2.05033 R37 2.65627 -0.00034 0.00000 -0.00042 -0.00042 2.65585 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65429 -0.00034 0.00000 -0.00043 -0.00043 2.65386 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04757 0.00000 0.00000 0.00000 0.00000 2.04758 R43 2.64186 -0.00000 0.00000 -0.00000 -0.00000 2.64186 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63541 0.00000 0.00000 0.00000 0.00000 2.63541 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55633 A2 1.86836 -0.00001 0.00000 -0.00001 -0.00001 1.86835 A3 1.91209 -0.00000 0.00000 -0.00000 -0.00000 1.91209 A4 2.10174 0.00001 0.00000 0.00001 0.00001 2.10174 A5 2.26509 -0.00000 0.00000 -0.00001 -0.00001 2.26509 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.96719 0.00001 0.00000 0.00002 0.00002 1.96721 A9 2.01418 0.00000 0.00000 0.00000 0.00000 2.01418 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14792 -0.00000 0.00000 -0.00000 -0.00000 2.14792 A12 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14234 A14 2.21195 -0.00000 0.00000 -0.00000 -0.00000 2.21195 A15 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A16 1.90957 -0.00001 0.00000 -0.00001 -0.00001 1.90956 A17 1.85669 0.00000 0.00000 0.00000 0.00000 1.85669 A18 1.92425 -0.00000 0.00000 -0.00000 -0.00000 1.92425 A19 1.91607 -0.00000 0.00000 -0.00000 -0.00000 1.91607 A20 1.90094 0.00001 0.00000 0.00001 0.00001 1.90095 A21 1.91843 -0.00000 0.00000 -0.00000 -0.00000 1.91843 A22 1.92483 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A23 1.86759 0.00000 0.00000 0.00000 0.00000 1.86759 A24 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92903 -0.00000 0.00000 -0.00000 -0.00000 1.92903 A27 1.93800 0.00000 0.00000 0.00000 0.00000 1.93800 A28 1.92611 -0.00001 0.00000 -0.00001 -0.00001 1.92610 A29 1.88504 -0.00000 0.00000 -0.00000 -0.00000 1.88503 A30 1.91515 0.00000 0.00000 0.00000 0.00000 1.91516 A31 1.90625 -0.00000 0.00000 -0.00000 -0.00000 1.90625 A32 1.89239 0.00001 0.00000 0.00001 0.00001 1.89240 A33 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A34 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92716 0.00000 0.00000 0.00000 0.00000 1.92717 A36 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A37 1.89436 -0.00000 0.00000 -0.00000 -0.00000 1.89436 A38 1.89420 0.00000 0.00000 0.00000 0.00000 1.89420 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13893 0.00001 0.00000 0.00001 0.00001 2.13895 A41 2.16322 -0.00001 0.00000 -0.00001 -0.00001 2.16321 A42 1.93153 0.00001 0.00000 0.00002 0.00002 1.93155 A43 2.11032 -0.00001 0.00000 -0.00001 -0.00001 2.11031 A44 2.24100 -0.00001 0.00000 -0.00001 -0.00001 2.24099 A45 1.98864 -0.00002 0.00000 -0.00002 -0.00002 1.98861 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21055 0.00001 0.00000 0.00001 0.00001 2.21056 A48 2.11813 0.00004 0.00000 0.00004 0.00004 2.11817 A49 2.09336 0.00004 0.00000 0.00005 0.00005 2.09341 A50 2.07170 -0.00007 0.00000 -0.00009 -0.00009 2.07160 A51 2.11030 -0.00002 0.00000 -0.00003 -0.00003 2.11027 A52 2.09618 -0.00000 0.00000 -0.00000 -0.00000 2.09618 A53 2.07651 0.00003 0.00000 0.00003 0.00003 2.07654 A54 2.09344 0.00007 0.00000 0.00009 0.00009 2.09352 A55 2.10126 -0.00004 0.00000 -0.00005 -0.00005 2.10121 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09613 0.00001 0.00000 0.00001 0.00001 2.09614 A58 2.09965 0.00001 0.00000 0.00001 0.00001 2.09966 A59 2.08740 -0.00002 0.00000 -0.00002 -0.00002 2.08738 A60 2.09475 0.00007 0.00000 0.00009 0.00009 2.09484 A61 2.08866 -0.00003 0.00000 -0.00004 -0.00004 2.08862 A62 2.09977 -0.00004 0.00000 -0.00005 -0.00005 2.09972 A63 2.10872 -0.00002 0.00000 -0.00003 -0.00003 2.10869 A64 2.08060 -0.00000 0.00000 -0.00000 -0.00000 2.08059 A65 2.09386 0.00002 0.00000 0.00003 0.00003 2.09389 A66 2.10452 -0.00000 0.00000 -0.00001 -0.00001 2.10452 A67 2.13481 0.00001 0.00000 0.00001 0.00001 2.13482 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A71 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07831 -0.00000 0.00000 -0.00000 -0.00000 2.07831 A81 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A82 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13964 0.00001 0.00000 0.00001 0.00001 3.13965 A85 3.14459 -0.00001 0.00000 -0.00001 -0.00001 3.14458 D1 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D2 3.13325 0.00000 0.00000 0.00000 0.00000 3.13325 D3 0.00765 -0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10846 -0.00002 0.00000 -0.00002 -0.00002 -3.10848 D5 1.16201 0.00004 0.00000 0.00005 0.00005 1.16206 D6 -0.95358 0.00004 0.00000 0.00005 0.00005 -0.95352 D7 -3.05252 0.00004 0.00000 0.00005 0.00005 -3.05246 D8 0.01081 0.00000 0.00000 0.00000 0.00000 0.01081 D9 3.06261 -0.00002 0.00000 -0.00002 -0.00002 3.06259 D10 -0.01317 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D11 3.12853 -0.00000 0.00000 -0.00000 -0.00000 3.12853 D12 -3.05398 0.00002 0.00000 0.00002 0.00002 -3.05396 D13 0.08772 0.00002 0.00000 0.00002 0.00002 0.08775 D14 -1.59062 0.00003 0.00000 0.00004 0.00004 -1.59058 D15 2.55363 0.00003 0.00000 0.00004 0.00004 2.55367 D16 0.50278 0.00003 0.00000 0.00004 0.00004 0.50282 D17 1.44080 0.00001 0.00000 0.00001 0.00001 1.44081 D18 -0.69813 0.00001 0.00000 0.00001 0.00001 -0.69812 D19 -2.74898 0.00001 0.00000 0.00001 0.00001 -2.74898 D20 -0.00542 -0.00000 0.00000 -0.00000 -0.00000 -0.00542 D21 3.12879 0.00000 0.00000 0.00000 0.00000 3.12879 D22 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D23 -3.13619 -0.00000 0.00000 -0.00000 -0.00000 -3.13619 D24 0.00906 0.00000 0.00000 0.00000 0.00000 0.00906 D25 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D26 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D27 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D28 0.01300 -0.00000 0.00000 -0.00000 -0.00000 0.01300 D29 -3.13920 0.00000 0.00000 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1.34436 D67 0.29210 0.00002 0.00000 0.00002 0.00002 0.29212 D68 -2.85811 0.00002 0.00000 0.00002 0.00002 -2.85809 D69 -0.01313 0.00000 0.00000 0.00001 0.00001 -0.01312 D70 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10057 0.00002 0.00000 0.00003 0.00003 3.10060 D72 -0.02950 0.00001 0.00000 0.00002 0.00002 -0.02949 D73 2.87513 0.00002 0.00000 0.00002 0.00002 2.87515 D74 -0.26685 0.00001 0.00000 0.00001 0.00001 -0.26683 D75 -0.27855 0.00002 0.00000 0.00003 0.00003 -0.27852 D76 2.86266 0.00002 0.00000 0.00002 0.00002 2.86268 D77 3.12881 -0.00000 0.00000 -0.00000 -0.00000 3.12881 D78 -0.03432 0.00000 0.00000 0.00000 0.00000 -0.03432 D79 -0.01240 0.00000 0.00000 0.00000 0.00000 -0.01240 D80 3.10765 0.00001 0.00000 0.00001 0.00001 3.10766 D81 -3.13221 0.00001 0.00000 0.00001 0.00001 -3.13220 D82 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D83 0.00901 0.00000 0.00000 0.00000 0.00000 0.00901 D84 -3.13856 -0.00001 0.00000 -0.00001 -0.00001 -3.13857 D85 0.00672 -0.00000 0.00000 -0.00000 -0.00000 0.00672 D86 3.13812 -0.00000 0.00000 -0.00000 -0.00000 3.13812 D87 -3.11357 -0.00001 0.00000 -0.00001 -0.00001 -3.11358 D88 0.01783 -0.00001 0.00000 -0.00001 -0.00001 0.01783 D89 3.14134 -0.00000 0.00000 -0.00001 -0.00001 3.14133 D90 0.00250 0.00000 0.00000 0.00000 0.00000 0.00251 D91 0.00986 -0.00001 0.00000 -0.00001 -0.00001 0.00985 D92 -3.12897 -0.00000 0.00000 -0.00000 -0.00000 -3.12897 D93 3.13851 0.00001 0.00000 0.00001 0.00001 3.13852 D94 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D95 -0.00585 0.00000 0.00000 0.00000 0.00000 -0.00584 D96 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D97 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 D98 -3.13557 0.00000 0.00000 0.00001 0.00001 -3.13556 D99 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D100 0.00388 0.00001 0.00000 0.00001 0.00001 0.00389 D101 -3.10728 -0.00002 0.00000 -0.00002 -0.00002 -3.10730 D102 0.02195 -0.00002 0.00000 -0.00002 -0.00002 0.02193 D103 -0.00076 -0.00001 0.00000 -0.00001 -0.00001 -0.00078 D104 3.12846 -0.00001 0.00000 -0.00001 -0.00001 3.12845 D105 -0.02712 0.00002 0.00000 0.00002 0.00002 -0.02710 D106 3.10463 0.00002 0.00000 0.00002 0.00002 3.10465 D107 -3.13298 0.00001 0.00000 0.00001 0.00001 -3.13296 D108 -0.00123 0.00001 0.00000 0.00001 0.00001 -0.00122 D109 -3.14130 0.00001 0.00000 0.00001 0.00001 -3.14129 D110 0.00227 0.00001 0.00000 0.00001 0.00001 0.00227 D111 0.01273 0.00000 0.00000 0.00000 0.00000 0.01273 D112 -3.12689 0.00000 0.00000 0.00000 0.00000 -3.12688 D113 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D114 -0.00205 0.00001 0.00000 0.00001 0.00001 -0.00204 D115 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D116 3.13756 0.00001 0.00000 0.00001 0.00001 3.13757 D117 -0.00026 -0.00000 0.00000 -0.00001 -0.00001 -0.00026 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13951 -0.00001 0.00000 -0.00001 -0.00001 -3.13952 D120 0.00213 -0.00001 0.00000 -0.00001 -0.00001 0.00212 D121 3.13367 -0.00000 0.00000 -0.00001 -0.00001 3.13367 D122 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D123 -0.00796 -0.00001 0.00000 -0.00001 -0.00001 -0.00797 D124 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032635 0.000006 NO RMS Displacement 0.003119 0.000004 NO Predicted change in Energy=-2.397130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012339 7.924224 6.659189 2 9 0 -2.052473 10.790433 2.832908 3 9 0 2.377071 9.530900 -0.064727 4 8 0 1.079707 8.397186 4.426804 5 7 0 1.116300 11.145883 5.106823 6 7 0 2.108881 10.852554 5.990401 7 7 0 2.786252 12.452978 4.524517 8 7 0 -0.512207 7.354652 6.481114 9 7 0 3.798013 4.318459 12.036942 10 6 0 3.079964 11.664460 5.598830 11 6 0 1.546601 12.092959 4.239733 12 6 0 -0.121935 10.396460 5.120215 13 6 0 -0.070943 9.166273 4.160703 14 6 0 -1.365842 8.292190 4.345168 15 6 0 -1.340669 7.063432 3.416242 16 6 0 -1.496208 7.843893 5.778768 17 6 0 -2.217574 7.249037 8.039515 18 6 0 -0.891049 7.017321 7.769933 19 6 0 3.001914 4.783864 11.310819 20 6 0 0.107996 6.453223 8.692767 21 6 0 -0.127946 6.390457 10.077005 22 6 0 0.814086 5.843031 10.936675 23 6 0 2.026888 5.349442 10.426109 24 6 0 2.277292 5.417378 9.045922 25 6 0 1.326656 5.963413 8.193168 26 6 0 0.043267 9.656963 2.717924 27 6 0 1.171278 9.352387 1.950294 28 6 0 1.279367 9.839870 0.653517 29 6 0 0.299216 10.635106 0.072064 30 6 0 -0.831143 10.947173 0.826918 31 6 0 -0.936122 10.456439 2.120508 32 1 0 4.032288 11.694408 6.109735 33 1 0 0.930249 12.475453 3.438572 34 1 0 0.969241 8.016232 5.317663 35 1 0 -2.230364 8.912786 4.097380 36 1 0 -2.763647 7.041485 8.947638 37 1 0 -1.047526 6.790700 10.490977 38 1 0 0.624646 5.801783 12.003764 39 1 0 3.214290 5.039975 8.651084 40 1 0 1.518437 6.010278 7.127774 41 1 0 1.961236 8.747303 2.373814 42 1 0 0.425893 10.997063 -0.941460 43 1 0 -1.630396 11.562872 0.430552 44 1 0 -0.947468 11.055213 4.846179 45 1 0 -0.265478 10.058141 6.146644 46 1 0 -0.443900 6.472255 3.611329 47 1 0 -2.221972 6.438049 3.581942 48 1 0 -1.329191 7.376973 2.369604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876158 0.000000 3 F 8.765740 5.440916 0.000000 4 O 4.685304 4.251903 4.810646 0.000000 5 N 5.462105 3.916395 5.562612 2.831802 0.000000 6 N 5.937111 5.224030 6.203489 3.087534 1.360871 7 N 7.660946 5.388771 5.455927 4.401282 2.199163 8 N 2.570366 5.242748 7.478772 2.800224 4.349040 9 N 9.396949 12.681832 13.252887 9.052039 10.091177 10 C 7.227025 5.895435 6.092784 4.006214 2.089730 11 C 6.634460 4.077875 5.077619 3.729842 1.354237 12 C 4.103027 3.018934 5.820468 2.433487 1.447425 13 C 4.054248 2.885722 4.896937 1.409361 2.494704 14 C 2.863747 2.999935 5.915317 2.449162 3.858071 15 C 3.748619 3.838942 5.659252 2.942508 5.055806 16 C 1.755064 4.203524 7.210736 2.961296 4.263783 17 C 1.729979 6.299008 9.591476 5.024141 5.907691 18 C 2.560488 6.321352 8.853281 4.118788 5.307224 19 C 8.226224 11.554248 12.342116 8.008785 9.084074 20 C 4.004469 7.603746 9.555862 4.787656 5.991388 21 C 4.727963 8.691405 10.908356 6.116384 6.990345 22 C 6.104898 9.917912 11.707867 6.998049 7.886618 23 C 6.798014 10.193246 11.298888 6.795407 7.919767 24 C 6.321468 9.285371 9.996747 5.625808 7.048416 25 C 5.002474 7.965614 9.056664 4.491073 6.035543 26 C 5.279459 2.385393 3.633962 2.362523 3.012495 27 C 6.458792 3.638620 2.355019 2.655918 3.630886 28 C 7.626043 4.093222 1.347699 4.044613 4.643727 29 C 7.855285 3.629990 2.357003 4.957944 5.126141 30 C 6.921793 2.353765 3.618494 4.807593 4.706337 31 C 5.596644 1.365762 4.075429 3.690947 3.688611 32 H 8.008930 6.969869 6.748666 4.735152 3.132044 33 H 6.828621 3.478901 4.799666 4.198952 2.141362 34 H 4.202516 4.795931 5.765963 0.975171 3.140190 35 H 2.855102 2.270703 6.239684 3.366145 4.147995 36 H 2.465375 7.207656 10.669906 6.086644 6.830222 37 H 4.452861 8.697919 11.430637 6.624207 7.255266 38 H 6.804182 10.777670 12.752482 8.022065 8.738931 39 H 7.145449 9.729220 9.840463 5.802745 7.365152 40 H 4.940717 7.351676 8.053826 3.631123 5.533570 41 H 6.616521 4.527140 2.594885 2.261514 3.733155 42 H 8.890087 4.520050 2.593336 6.000424 6.089380 43 H 7.344757 2.558540 4.520398 5.773755 5.439277 44 H 4.165788 2.311797 6.123161 3.369038 2.082137 45 H 3.515899 3.835420 6.770686 2.743382 2.042969 46 H 4.241997 4.673339 5.552169 2.586840 5.149129 47 H 3.507541 4.419618 6.634389 3.931042 5.969341 48 H 4.640367 3.519871 4.929680 3.328017 5.260939 6 7 8 9 10 6 N 0.000000 7 N 2.273544 0.000000 8 N 4.398434 6.379736 0.000000 9 N 9.061358 11.118928 7.659223 0.000000 10 C 1.324961 1.364615 5.679486 9.794315 0.000000 11 C 2.218018 1.321912 5.631521 11.238691 2.093313 12 C 2.437578 3.611325 3.355139 10.007458 3.476932 13 C 3.308016 4.370166 2.976741 10.025231 4.270523 14 C 4.619086 5.880833 2.483935 10.080641 5.719184 15 C 5.734382 6.878005 3.188196 10.404681 6.743526 16 C 4.700372 6.415315 1.304187 8.923127 5.964097 17 C 5.991863 8.029601 2.312584 7.794549 7.315519 18 C 5.184142 7.321313 1.385052 6.890466 6.486797 19 C 8.119935 10.242837 6.502619 1.173725 8.942903 20 C 5.537187 7.781029 2.467516 5.418206 6.749965 21 C 6.450894 8.722203 3.742694 4.852595 7.626260 22 C 7.158033 9.417887 4.888361 3.526858 8.216802 23 C 7.068697 9.266371 5.102045 2.606644 8.018170 24 C 6.237444 8.378651 4.255887 3.530781 7.180025 25 C 5.419203 7.596306 2.871950 4.856756 6.504354 26 C 4.050346 4.313403 4.446435 11.377251 4.642326 27 C 4.410449 4.341478 5.230048 11.575001 4.722349 28 C 5.495084 4.907512 6.583839 12.900074 5.570224 29 C 6.192648 5.414273 7.245392 13.974975 6.271943 30 C 5.942579 5.387507 6.706553 13.821489 6.211473 31 C 4.940144 4.860195 5.368024 12.586600 5.448577 32 H 2.102963 2.154286 6.294748 9.465268 1.081130 33 H 3.245737 2.150472 6.128649 12.193957 3.153680 34 H 3.129868 4.859559 1.996496 8.174606 4.224189 35 H 5.116179 6.154823 3.325963 10.976603 6.166495 36 H 6.856459 8.924664 3.354221 7.746874 8.169101 37 H 6.834965 9.075125 4.084558 5.655195 8.045049 38 H 7.992107 10.239632 5.848376 3.503086 9.023455 39 H 6.487467 8.494962 4.894209 3.510748 7.295073 40 H 5.008980 7.063475 2.519727 5.670860 6.061832 41 H 4.187312 4.363279 4.992726 10.787236 4.490221 42 H 7.134706 6.129265 8.321166 14.980450 7.089775 43 H 6.737853 6.087661 7.454446 14.719288 6.993490 44 H 3.269799 3.999734 4.068982 10.936659 4.142206 45 H 2.508603 4.204711 2.735251 9.173414 3.751313 46 H 5.600330 6.858341 3.003158 9.675930 6.582308 47 H 6.636627 7.883535 3.488360 10.593390 7.713218 48 H 6.083599 6.880868 4.191954 11.362225 6.946301 11 12 13 14 15 11 C 0.000000 12 C 2.537197 0.000000 13 C 3.344875 1.560969 0.000000 14 C 4.789497 2.564362 1.573153 0.000000 15 C 5.857526 3.936739 2.566781 1.540579 0.000000 16 C 5.448107 2.972863 2.529466 1.507705 2.492958 17 C 7.216020 4.777059 4.830010 3.932152 4.709359 18 C 6.645792 4.362468 4.279849 3.685069 4.377089 19 C 10.273318 8.920944 8.931523 8.939012 9.294019 20 C 7.328418 5.325891 5.285098 4.945261 5.505696 21 C 8.330449 6.373215 6.535367 6.164651 6.803628 22 C 9.189516 7.445876 7.598750 7.361958 7.917655 23 C 9.163894 7.631668 7.630492 7.559645 7.963444 24 C 8.258132 6.779287 6.590431 6.605608 6.891475 25 C 7.297216 5.585102 5.335950 5.242123 5.580653 26 C 3.241912 2.518958 1.528213 2.548748 3.021478 27 C 3.590701 3.579230 2.542374 3.646426 3.701108 28 C 4.243675 4.714321 3.818040 4.797992 4.712308 29 C 4.588112 5.071306 4.360214 5.149863 5.160389 30 C 4.314371 4.386189 3.855338 4.439923 4.695494 31 C 3.651469 3.108817 2.564267 3.133329 3.654461 32 H 3.135983 4.463338 5.198721 6.620317 7.587458 33 H 1.080764 2.873538 3.531930 4.857328 5.869203 34 H 4.256170 2.625859 1.934718 2.544506 3.139891 35 H 4.939558 2.773618 2.175170 1.092674 2.162317 36 H 8.140024 5.734429 5.888983 4.969995 5.711540 37 H 8.597761 6.534778 6.831503 6.334569 7.086056 38 H 10.035391 8.309735 8.562548 8.295677 8.899424 39 H 8.484444 7.231139 6.926948 7.077812 7.228111 40 H 6.733542 5.095067 4.614102 4.611841 4.801987 41 H 3.853180 3.821261 2.738295 3.893945 3.850280 42 H 5.413108 6.115941 5.443410 6.202829 6.130560 43 H 4.988403 5.062500 4.699959 5.107991 5.407703 44 H 2.768587 1.091126 2.192320 2.839075 4.258362 45 H 3.325722 1.090240 2.185688 2.752217 4.192781 46 H 5.995774 4.216608 2.774643 2.168100 1.091670 47 H 6.827360 4.737664 3.522087 2.180209 1.093277 48 H 5.831645 4.259182 2.827157 2.177572 1.092654 16 17 18 19 20 16 C 0.000000 17 C 2.446468 0.000000 18 C 2.239236 1.373331 0.000000 19 C 7.758896 6.634875 5.716761 0.000000 20 C 3.605388 2.543292 1.472385 4.244493 0.000000 21 C 4.739141 3.042215 2.509555 3.728198 1.405604 22 C 5.995408 4.422822 3.783477 2.459352 2.430231 23 C 6.342891 5.226830 4.283859 1.432922 2.811575 24 C 5.549916 4.956980 3.771783 2.460929 2.429720 25 C 4.163424 3.773329 2.491599 3.730626 1.405221 26 C 3.876335 6.263294 5.776111 10.312057 6.779888 27 C 4.903902 7.279219 6.601055 10.575541 7.415974 28 C 6.160839 8.572863 7.957441 11.920925 8.801763 29 C 6.601582 9.015541 8.588498 12.955741 9.583383 30 C 5.881621 8.223136 7.978269 12.751113 9.107642 31 C 4.530117 6.853043 6.614044 11.495567 7.765984 32 H 6.745389 7.908613 6.990755 8.710257 7.038619 33 H 5.728486 7.641524 7.202015 11.199313 8.034296 34 H 2.514112 4.260618 3.236067 7.106186 3.817861 35 H 2.123342 4.278862 4.344445 9.821325 5.712701 36 H 3.505995 1.079797 2.212284 6.627456 2.942337 37 H 4.849273 2.754769 2.734945 4.593201 2.163951 38 H 6.886132 5.088028 4.658346 2.677263 3.413796 39 H 6.188776 5.895687 4.641135 2.680464 3.412927 40 H 3.777571 4.040244 2.689261 4.604635 2.152846 41 H 4.935968 7.197738 6.344010 9.831679 6.973268 42 H 7.668012 10.084321 9.667526 13.977055 10.656729 43 H 6.515537 8.766429 8.664594 13.630607 9.868876 44 H 3.388719 5.128113 4.985589 9.834582 6.090037 45 H 2.559867 3.909566 3.503283 8.072333 4.429183 46 H 2.772460 4.833026 4.217941 8.602700 5.111356 47 H 2.707245 4.530748 4.432401 9.474220 5.616895 48 H 3.445041 5.740513 5.429998 10.267814 6.549901 21 22 23 24 25 21 C 0.000000 22 C 1.387851 0.000000 23 C 2.418449 1.405417 0.000000 24 C 2.791985 2.428394 1.404362 0.000000 25 C 2.418072 2.793573 2.419362 1.388903 0.000000 26 C 8.053288 9.093300 9.050172 7.937790 6.728127 27 C 8.746682 9.653923 9.412496 8.188743 7.105123 28 C 10.133168 11.042398 10.780830 9.538698 8.477941 29 C 10.876505 11.885657 11.752844 10.567289 9.425109 30 C 10.335485 11.444048 11.473770 10.382342 9.151808 31 C 8.971689 10.103048 10.190381 9.147652 7.885725 32 H 7.821680 8.239830 7.931666 7.148588 6.671241 33 H 9.067289 10.011197 10.040335 9.114456 8.072793 34 H 5.147649 6.026622 5.858891 4.729160 3.551104 35 H 6.821893 8.091232 8.418695 7.551484 6.174680 36 H 2.940447 4.265294 5.291324 5.297023 4.296748 37 H 1.084986 2.135959 3.396094 3.876675 3.406035 38 H 2.150658 1.084559 2.158678 3.409961 3.878091 39 H 3.876544 3.410251 2.157872 1.084572 2.150718 40 H 3.398981 3.877088 3.402094 2.146319 1.083532 41 H 8.322172 9.114458 8.740093 7.463600 6.482100 42 H 11.955506 12.953951 12.793766 11.589149 10.468545 43 H 11.048316 12.209451 12.324512 11.281034 10.017800 44 H 7.056423 8.207561 8.516938 7.734475 6.503876 45 H 5.377598 6.471245 6.763181 6.033918 4.846643 46 H 6.473908 7.459166 7.335307 6.168667 4.938324 47 H 6.824445 7.978959 8.128991 7.151239 5.837931 48 H 7.862584 8.963332 8.959990 7.837089 6.554813 26 27 28 29 30 26 C 0.000000 27 C 1.398010 0.000000 28 C 2.413125 1.389587 0.000000 29 C 2.832463 2.435900 1.389671 0.000000 30 C 2.450538 2.795533 2.389652 1.394597 0.000000 31 C 1.398311 2.385171 2.727748 2.398771 1.387521 32 H 5.618528 5.565194 6.386564 7.177145 7.219381 33 H 3.041374 3.467940 3.850287 3.888246 3.501267 34 H 3.210618 3.628403 5.017578 5.901165 5.656730 35 H 2.761540 4.046530 5.003788 5.056514 4.097862 36 H 7.316340 8.353846 9.642062 10.053411 9.216022 37 H 8.356175 9.188504 10.558764 11.186909 10.522221 38 H 10.071109 10.676042 12.064946 12.877592 12.390167 39 H 8.159311 8.226262 9.525964 10.649072 10.605568 40 H 5.909417 6.172238 7.525884 8.524000 8.342316 41 H 2.150464 1.081448 2.148969 3.409423 3.876815 42 H 3.915784 3.409223 2.147433 1.083647 2.170205 43 H 3.415510 3.878819 3.388978 2.170867 1.083973 44 H 2.732423 3.971757 4.900436 4.952059 4.022395 45 H 3.465890 4.491293 5.710397 6.127993 5.423084 46 H 3.343332 3.696350 4.801993 5.514340 5.284675 47 H 4.029795 4.761281 5.692753 6.024195 5.464135 48 H 2.683900 3.214099 3.976857 4.306487 3.921002 31 32 33 34 35 31 C 0.000000 32 H 6.490886 0.000000 33 H 3.049106 4.167468 0.000000 34 H 4.450486 4.851661 4.839127 0.000000 35 H 2.822402 7.141976 4.807921 3.539827 0.000000 36 H 7.849298 8.711379 8.574537 5.297292 5.226008 37 H 9.138645 8.309402 9.271701 5.686164 6.839623 38 H 11.035424 9.004146 10.862494 7.051700 8.963277 39 H 9.445233 7.170011 9.363410 5.001004 8.085737 40 H 7.132035 6.298031 7.466905 2.757167 5.626842 41 H 3.373424 5.189585 4.011950 3.191358 4.535149 42 H 3.394555 7.950580 4.650236 6.953935 6.065461 43 H 2.135921 8.020998 4.054367 6.574240 4.563830 44 H 2.790689 5.177172 2.743038 3.623738 2.607014 45 H 4.100997 4.598862 3.821886 2.526091 3.061389 46 H 4.282354 7.317731 6.160886 2.700447 3.063313 47 H 4.465049 8.551890 6.812290 3.960711 2.527859 48 H 3.114428 7.834174 5.678226 3.792427 2.481137 36 37 38 39 40 36 H 0.000000 37 H 2.321607 0.000000 38 H 4.728350 2.462242 0.000000 39 H 6.311079 4.961182 4.304309 0.000000 40 H 4.765662 4.301669 4.961614 2.477475 0.000000 41 H 8.273421 8.875206 10.158666 7.397198 5.503409 42 H 11.118185 12.270496 13.950243 11.630948 9.548519 43 H 9.709169 11.150136 13.123056 11.558387 9.251985 44 H 6.019177 7.075297 9.016712 8.245036 6.061166 45 H 4.815249 5.491903 7.294845 6.600227 4.531023 46 H 5.846490 6.913417 8.486713 6.390064 4.053341 47 H 5.426624 7.017012 8.912640 7.563316 5.171708 48 H 6.740976 8.147377 9.955689 8.097023 5.711131 41 42 43 44 45 41 H 0.000000 42 H 4.290657 0.000000 43 H 4.960193 2.535918 0.000000 44 H 4.460897 5.948636 4.496874 0.000000 45 H 4.572833 7.183369 6.066377 1.774957 0.000000 46 H 3.534398 6.477524 6.118782 4.773043 4.395252 47 H 4.928636 6.946723 6.045249 4.953874 4.848776 48 H 3.564370 5.210424 4.623029 4.450684 4.752492 46 47 48 46 H 0.000000 47 H 1.778643 0.000000 48 H 1.773171 1.774373 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319424 0.0727157 0.0650543 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0070958382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9484691174 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000517 -0.000244 0.000374 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157071 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003095 -0.000025547 0.000005429 2 9 0.000006272 0.000013095 0.000007463 3 9 -0.000002146 0.000001039 0.000002381 4 8 0.000027018 0.000051482 0.000046518 5 7 -0.000044779 0.000070380 0.000035002 6 7 0.000016572 -0.000027059 -0.000024700 7 7 -0.000001362 -0.000005369 -0.000004562 8 7 0.000006163 0.000006798 0.000000036 9 7 -0.015868017 0.009275311 -0.014471041 10 6 0.000000783 -0.000002062 0.000000417 11 6 0.000003143 -0.000003033 -0.000006005 12 6 0.000007369 -0.000023305 -0.000012289 13 6 0.000001264 -0.000045806 -0.000007872 14 6 -0.000021745 -0.000001223 0.000009240 15 6 -0.000009525 -0.000004322 0.000004455 16 6 0.000000469 0.000008276 0.000003099 17 6 -0.000016967 -0.000010664 -0.000004301 18 6 0.000018477 -0.000018634 0.000000919 19 6 0.015525323 -0.009067745 0.014158982 20 6 -0.000040303 0.000033094 -0.000040000 21 6 0.000029534 -0.000038174 0.000071540 22 6 -0.000234644 0.000101289 0.000091875 23 6 0.000441424 -0.000273130 0.000408652 24 6 0.000036373 0.000001399 -0.000270849 25 6 0.000088215 0.000005707 0.000029401 26 6 0.000015733 0.000015538 0.000004382 27 6 -0.000004285 -0.000011039 -0.000002784 28 6 -0.000001502 -0.000009448 -0.000005329 29 6 0.000010904 0.000020726 0.000008884 30 6 -0.000003833 -0.000007924 -0.000003204 31 6 0.000000784 -0.000002568 -0.000001810 32 1 0.000000069 -0.000000786 -0.000000742 33 1 -0.000003396 0.000007610 0.000005888 34 1 -0.000028607 -0.000050208 -0.000031606 35 1 0.000018981 0.000018254 -0.000021820 36 1 0.000004449 0.000028716 0.000011299 37 1 0.000000259 -0.000015188 0.000005610 38 1 0.000004914 0.000001219 -0.000010222 39 1 -0.000007734 0.000005402 0.000006861 40 1 0.000002487 -0.000013942 0.000002253 41 1 0.000008068 0.000013901 0.000005245 42 1 -0.000008213 -0.000015596 -0.000006482 43 1 0.000001084 0.000001045 0.000000225 44 1 -0.000011515 -0.000017903 -0.000008465 45 1 0.000028888 0.000012063 0.000008093 46 1 0.000005341 0.000004629 -0.000007605 47 1 0.000005697 -0.000006294 0.000006255 48 1 -0.000004389 -0.000000003 0.000001287 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868017 RMS 0.002727955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393000 RMS 0.001451284 Search for a local minimum. Step number 125 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312198 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31659 0.00001 0.00000 0.00002 0.00002 3.31661 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58092 0.00000 0.00000 0.00000 0.00000 2.58092 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54677 R5 2.66331 0.00000 0.00000 0.00000 0.00000 2.66331 R6 1.84281 -0.00001 0.00000 -0.00001 -0.00001 1.84279 R7 2.57167 0.00000 0.00000 0.00000 0.00000 2.57168 R8 2.55914 0.00000 0.00000 0.00000 0.00000 2.55914 R9 2.73524 -0.00000 0.00000 -0.00001 -0.00001 2.73523 R10 2.50381 -0.00000 0.00000 -0.00000 -0.00000 2.50381 R11 2.57875 0.00000 0.00000 0.00000 0.00000 2.57875 R12 2.49805 -0.00000 0.00000 -0.00001 -0.00001 2.49805 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61737 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94980 0.00000 0.00000 0.00000 0.00000 2.94981 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97283 0.00000 0.00000 0.00001 0.00001 2.97284 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91127 0.00000 0.00000 0.00000 0.00000 2.91127 R24 2.84915 -0.00000 0.00000 -0.00000 -0.00000 2.84915 R25 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06600 R28 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59522 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78240 -0.00003 0.00000 -0.00007 -0.00007 2.78234 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65621 0.00007 0.00000 0.00015 0.00015 2.65635 R34 2.65548 0.00007 0.00000 0.00014 0.00014 2.65562 R35 2.62266 -0.00007 0.00000 -0.00015 -0.00015 2.62251 R36 2.05033 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R37 2.65585 0.00020 0.00000 0.00042 0.00042 2.65627 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65386 0.00020 0.00000 0.00043 0.00043 2.65429 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R43 2.64186 0.00000 0.00000 0.00000 0.00000 2.64186 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63541 -0.00000 0.00000 -0.00000 -0.00000 2.63541 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55633 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86835 -0.00000 0.00000 -0.00000 -0.00000 1.86835 A3 1.91209 0.00000 0.00000 0.00000 0.00000 1.91209 A4 2.10174 -0.00000 0.00000 -0.00000 -0.00000 2.10174 A5 2.26509 -0.00000 0.00000 -0.00000 -0.00000 2.26508 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.96721 -0.00001 0.00000 -0.00001 -0.00001 1.96719 A9 2.01418 -0.00000 0.00000 -0.00000 -0.00000 2.01418 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14792 0.00000 0.00000 0.00000 0.00000 2.14792 A12 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A13 2.14234 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21195 0.00000 0.00000 0.00000 0.00000 2.21195 A15 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A16 1.90956 -0.00000 0.00000 -0.00001 -0.00001 1.90956 A17 1.85669 -0.00000 0.00000 -0.00000 -0.00000 1.85669 A18 1.92425 -0.00000 0.00000 -0.00000 -0.00000 1.92424 A19 1.91607 0.00000 0.00000 0.00000 0.00000 1.91607 A20 1.90095 0.00001 0.00000 0.00001 0.00001 1.90096 A21 1.91843 -0.00000 0.00000 -0.00001 -0.00001 1.91842 A22 1.92483 0.00000 0.00000 0.00001 0.00001 1.92484 A23 1.86759 0.00000 0.00000 0.00000 0.00000 1.86759 A24 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A25 1.90680 0.00000 0.00000 0.00001 0.00001 1.90681 A26 1.92903 -0.00001 0.00000 -0.00002 -0.00002 1.92902 A27 1.93800 0.00000 0.00000 0.00000 0.00000 1.93800 A28 1.92610 0.00001 0.00000 0.00001 0.00001 1.92611 A29 1.88503 -0.00001 0.00000 -0.00002 -0.00002 1.88502 A30 1.91516 -0.00000 0.00000 -0.00001 -0.00001 1.91515 A31 1.90625 0.00000 0.00000 0.00000 0.00000 1.90625 A32 1.89240 0.00000 0.00000 0.00001 0.00001 1.89241 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A35 1.92717 -0.00000 0.00000 -0.00000 -0.00000 1.92717 A36 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90216 A37 1.89436 -0.00000 0.00000 -0.00000 -0.00000 1.89436 A38 1.89420 0.00000 0.00000 0.00000 0.00000 1.89420 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A41 2.16321 0.00000 0.00000 0.00000 0.00000 2.16321 A42 1.93155 -0.00001 0.00000 -0.00001 -0.00001 1.93153 A43 2.11031 0.00000 0.00000 0.00000 0.00000 2.11032 A44 2.24099 0.00001 0.00000 0.00001 0.00001 2.24100 A45 1.98861 0.00001 0.00000 0.00002 0.00002 1.98863 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21056 -0.00000 0.00000 -0.00001 -0.00001 2.21055 A48 2.11817 -0.00002 0.00000 -0.00004 -0.00004 2.11813 A49 2.09341 -0.00002 0.00000 -0.00005 -0.00005 2.09336 A50 2.07160 0.00004 0.00000 0.00009 0.00009 2.07169 A51 2.11027 0.00001 0.00000 0.00003 0.00003 2.11030 A52 2.09618 0.00000 0.00000 0.00001 0.00001 2.09618 A53 2.07654 -0.00002 0.00000 -0.00004 -0.00004 2.07650 A54 2.09352 -0.00004 0.00000 -0.00009 -0.00009 2.09344 A55 2.10121 0.00002 0.00000 0.00005 0.00005 2.10126 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09614 -0.00001 0.00000 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0.00000 -0.00002 -0.00002 0.00210 D121 3.13367 -0.00000 0.00000 -0.00001 -0.00001 3.13366 D122 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D123 -0.00797 -0.00000 0.00000 -0.00001 -0.00001 -0.00798 D124 -3.13988 -0.00000 0.00000 -0.00001 -0.00001 -3.13989 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032685 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-5.648843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.011809 7.923733 6.659773 2 9 0 -2.052345 10.790122 2.833570 3 9 0 2.376918 9.530781 -0.064574 4 8 0 1.080104 8.397006 4.427109 5 7 0 1.116562 11.145720 5.107137 6 7 0 2.109305 10.852407 5.990542 7 7 0 2.786336 12.452947 4.524627 8 7 0 -0.511638 7.354358 6.481548 9 7 0 3.780717 4.329138 12.020371 10 6 0 3.080272 11.664396 5.598856 11 6 0 1.546665 12.092865 4.240022 12 6 0 -0.121601 10.396188 5.120664 13 6 0 -0.070619 9.166025 4.161120 14 6 0 -1.365457 8.291861 4.345667 15 6 0 -1.340277 7.063112 3.416728 16 6 0 -1.495709 7.843533 5.779267 17 6 0 -2.216935 7.248601 8.040046 18 6 0 -0.890400 7.016985 7.770377 19 6 0 3.002498 4.784003 11.310658 20 6 0 0.108711 6.452965 8.693131 21 6 0 -0.127246 6.390133 10.077442 22 6 0 0.814754 5.842815 10.937086 23 6 0 2.027774 5.349290 10.426360 24 6 0 2.278175 5.417316 9.045946 25 6 0 1.327448 5.963290 8.193380 26 6 0 0.043428 9.656742 2.718338 27 6 0 1.171373 9.352227 1.950586 28 6 0 1.279285 9.839701 0.653792 29 6 0 0.299023 10.634879 0.072444 30 6 0 -0.831262 10.946899 0.827428 31 6 0 -0.936066 10.456170 2.121033 32 1 0 4.032677 11.694379 6.109607 33 1 0 0.930163 12.475359 3.438976 34 1 0 0.969704 8.015970 5.317934 35 1 0 -2.230023 8.912420 4.097937 36 1 0 -2.762941 7.041030 8.948207 37 1 0 -1.046866 6.790263 10.491423 38 1 0 0.625333 5.801513 12.004163 39 1 0 3.215177 5.040033 8.651034 40 1 0 1.519140 6.010233 7.127977 41 1 0 1.961414 8.747195 2.374023 42 1 0 0.425555 10.996818 -0.941104 43 1 0 -1.630592 11.562554 0.431149 44 1 0 -0.947221 11.054877 4.846736 45 1 0 -0.264986 10.057835 6.147105 46 1 0 -0.443458 6.471988 3.611742 47 1 0 -2.221529 6.437670 3.582484 48 1 0 -1.328891 7.376666 2.370094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876124 0.000000 3 F 8.765719 5.440915 0.000000 4 O 4.685352 4.251894 4.810654 0.000000 5 N 5.462172 3.916316 5.562654 2.831818 0.000000 6 N 5.937239 5.223953 6.203446 3.087486 1.360873 7 N 7.661012 5.388645 5.455955 4.401294 2.199160 8 N 2.570371 5.242708 7.478789 2.800263 4.349076 9 N 9.369927 12.655680 13.231539 9.027651 10.067587 10 C 7.227140 5.895330 6.092738 4.006182 2.089729 11 C 6.634497 4.077759 5.077710 3.729886 1.354238 12 C 4.103071 3.018900 5.820500 2.433483 1.447422 13 C 4.054276 2.885710 4.896935 1.409362 2.494703 14 C 2.863753 2.999927 5.915279 2.449174 3.858078 15 C 3.748603 3.838974 5.659187 2.942514 5.055812 16 C 1.755073 4.203494 7.210723 2.961330 4.263820 17 C 1.729965 6.298956 9.591491 5.024203 5.907766 18 C 2.560470 6.321292 8.853304 4.118833 5.307278 19 C 8.225601 11.553611 12.341765 8.008286 9.083605 20 C 4.004415 7.603653 9.555894 4.787676 5.991416 21 C 4.727905 8.691351 10.908483 6.116494 6.990465 22 C 6.104769 9.917816 11.708030 6.998150 7.886710 23 C 6.797964 10.193158 11.298959 6.795415 7.919788 24 C 6.321382 9.285153 9.996596 5.625619 7.048275 25 C 5.002443 7.965480 9.056610 4.490986 6.035474 26 C 5.279461 2.385392 3.633957 2.362526 3.012480 27 C 6.458796 3.638621 2.355014 2.655926 3.630900 28 C 7.626023 4.093225 1.347695 4.044621 4.643753 29 C 7.855242 3.629993 2.357001 4.957950 5.126155 30 C 6.921746 2.353769 3.618491 4.807596 4.706322 31 C 5.596616 1.365764 4.075425 3.690946 3.688575 32 H 8.009072 6.969763 6.748571 4.735098 3.132044 33 H 6.828614 3.478777 4.799844 4.199029 2.141365 34 H 4.202557 4.795911 5.765960 0.975164 3.140277 35 H 2.855118 2.270673 6.239613 3.366147 4.147981 36 H 2.465366 7.207595 10.669922 6.086706 6.830289 37 H 4.452785 8.697848 11.430740 6.624313 7.255409 38 H 6.804052 10.777567 12.752643 8.022166 8.739040 39 H 7.145362 9.728988 9.840291 5.802530 7.364972 40 H 4.940668 7.351515 8.053746 3.630996 5.533452 41 H 6.616547 4.527141 2.594881 2.261526 3.733177 42 H 8.890032 4.520053 2.593335 6.000431 6.089408 43 H 7.344695 2.558546 4.520396 5.773756 5.439253 44 H 4.165776 2.311760 6.123213 3.369037 2.082129 45 H 3.516000 3.835416 6.770701 2.743356 2.042964 46 H 4.241990 4.673366 5.552120 2.586844 5.149140 47 H 3.507511 4.419653 6.634311 3.931051 5.969351 48 H 4.640349 3.519925 4.929589 3.328012 5.260933 6 7 8 9 10 6 N 0.000000 7 N 2.273544 0.000000 8 N 4.398497 6.379794 0.000000 9 N 9.039109 11.098254 7.632485 0.000000 10 C 1.324960 1.364617 5.679558 9.774072 0.000000 11 C 2.218022 1.321909 5.631562 11.216072 2.093315 12 C 2.437574 3.611318 3.355124 9.982141 3.476925 13 C 3.307982 4.370147 2.976746 9.999804 4.270487 14 C 4.619089 5.880820 2.483929 10.054221 5.719177 15 C 5.734361 6.877987 3.188195 10.378914 6.743497 16 C 4.700435 6.415351 1.304181 8.896237 5.964155 17 C 5.992015 8.029701 2.312605 7.767760 7.315672 18 C 5.184256 7.321404 1.385049 6.863403 6.486922 19 C 8.119542 10.242541 6.502014 1.147266 8.942625 20 C 5.537279 7.781123 2.467477 5.391178 6.750090 21 C 6.451108 8.722409 3.742719 4.826474 7.626516 22 C 7.158224 9.418100 4.888343 3.501665 8.217060 23 C 7.068764 9.266488 5.102005 2.579611 8.018298 24 C 6.237326 8.378583 4.255741 3.505562 7.179958 25 C 5.419157 7.596298 2.871877 4.830614 6.504349 26 C 4.050283 4.313350 4.446439 11.352467 4.642250 27 C 4.410385 4.341458 5.230068 11.551652 4.722276 28 C 5.495035 4.907506 6.583849 12.877212 5.570164 29 C 6.192603 5.414244 7.245384 13.951255 6.271881 30 C 5.942526 5.387437 6.706533 13.796633 6.211395 31 C 4.940081 4.860109 5.368004 12.561269 5.448490 32 H 2.102963 2.154287 6.294832 9.447083 1.081130 33 H 3.245742 2.150470 6.128676 12.170740 3.153683 34 H 3.129931 4.859655 1.996522 8.149674 4.224266 35 H 5.116178 6.154775 3.325959 10.949906 6.166471 36 H 6.856614 8.924762 3.354244 7.720881 8.169259 37 H 6.835229 9.075355 4.084577 5.630309 8.045349 38 H 7.992330 10.239871 5.848360 3.482040 9.023751 39 H 6.487285 8.494848 4.894070 3.489647 7.294942 40 H 5.008863 7.063411 2.519644 5.645913 6.061757 41 H 4.187243 4.363278 4.992768 10.764809 4.490151 42 H 7.134676 6.129260 8.321154 14.957102 7.089730 43 H 6.737804 6.087579 7.454415 14.694034 6.993412 44 H 3.269807 3.999725 4.068928 10.911004 4.142209 45 H 2.508608 4.204707 2.735228 9.147728 3.751315 46 H 5.600301 6.858338 3.003167 9.650932 6.582279 47 H 6.636623 7.883520 3.488354 10.567440 7.713203 48 H 6.083553 6.880824 4.191951 11.336815 6.946240 11 12 13 14 15 11 C 0.000000 12 C 2.537195 0.000000 13 C 3.344881 1.560970 0.000000 14 C 4.789493 2.564369 1.573158 0.000000 15 C 5.857531 3.936746 2.566787 1.540580 0.000000 16 C 5.448132 2.972874 2.529480 1.507704 2.492952 17 C 7.216077 4.777082 4.830037 3.932155 4.709353 18 C 6.645845 4.362458 4.279854 3.685054 4.377074 19 C 10.272917 8.920350 8.930961 8.938411 9.293447 20 C 7.328463 5.325840 5.285071 4.945215 5.505658 21 C 8.330582 6.373237 6.535415 6.164655 6.803635 22 C 9.189640 7.445853 7.598771 7.361926 7.917643 23 C 9.163954 7.631605 7.630462 7.559601 7.963409 24 C 8.258025 6.779081 6.590234 6.605428 6.891294 25 C 7.297177 5.584972 5.335844 5.242030 5.580571 26 C 3.241904 2.518966 1.528211 2.548736 3.021474 27 C 3.590745 3.579250 2.542375 3.646408 3.701082 28 C 4.243734 4.714351 3.818039 4.797959 4.712257 29 C 4.588141 5.071334 4.360211 5.149822 5.160335 30 C 4.314345 4.386204 3.855333 4.439887 4.695463 31 C 3.651416 3.108817 2.564260 3.133307 3.654458 32 H 3.135984 4.463332 5.198674 6.620307 7.587416 33 H 1.080764 2.873540 3.531961 4.857326 5.869226 34 H 4.256272 2.625890 1.934713 2.544483 3.139831 35 H 4.939513 2.773622 2.175163 1.092675 2.162322 36 H 8.140071 5.734444 5.889008 4.970002 5.711543 37 H 8.597907 6.534819 6.831547 6.334557 7.086032 38 H 10.035530 8.309724 8.562571 8.295640 8.899399 39 H 8.484304 7.230906 6.926731 7.077625 7.227930 40 H 6.733458 5.094894 4.613957 4.611722 4.801894 41 H 3.853243 3.821279 2.738301 3.893942 3.850264 42 H 5.413158 6.115977 5.443407 6.202779 6.130490 43 H 4.988357 5.062511 4.699953 5.107953 5.407675 44 H 2.768572 1.091126 2.192319 2.839058 4.258357 45 H 3.325717 1.090240 2.185690 2.752250 4.192800 46 H 5.995798 4.216609 2.774646 2.168102 1.091670 47 H 6.827362 4.737674 3.522095 2.180213 1.093278 48 H 5.831636 4.259190 2.827159 2.177569 1.092652 16 17 18 19 20 16 C 0.000000 17 C 2.446474 0.000000 18 C 2.239218 1.373340 0.000000 19 C 7.758278 6.634277 5.716157 0.000000 20 C 3.605336 2.543263 1.472350 4.243923 0.000000 21 C 4.739132 3.042162 2.509561 3.727703 1.405681 22 C 5.995349 4.422694 3.783421 2.459036 2.430250 23 C 6.342843 5.226799 4.283829 1.432348 2.811580 24 C 5.549768 4.956961 3.771722 2.460620 2.429737 25 C 4.163349 3.773353 2.491597 3.730138 1.405295 26 C 3.876333 6.263303 5.776110 10.311530 6.779868 27 C 4.903904 7.279244 6.601077 10.575095 7.415988 28 C 6.160825 8.572870 7.957451 11.920501 8.801772 29 C 6.601553 9.015520 8.588484 12.955269 9.583364 30 C 5.881588 8.223099 7.978237 12.750573 9.107594 31 C 4.530094 6.853017 6.614013 11.494998 7.765931 32 H 6.745457 7.908804 6.990912 8.710080 7.038787 33 H 5.728492 7.641536 7.202036 11.198880 8.034311 34 H 2.514125 4.260683 3.236114 7.105674 3.817886 35 H 2.123348 4.278865 4.344431 9.820715 5.712653 36 H 3.506005 1.079799 2.212300 6.626886 2.942323 37 H 4.849253 2.754702 2.734955 4.592774 2.164019 38 H 6.886073 5.087905 4.658301 2.677161 3.413828 39 H 6.188628 5.895670 4.641084 2.680370 3.412958 40 H 3.777476 4.040259 2.689259 4.604217 2.152913 41 H 4.935989 7.197791 6.344060 9.831286 6.973315 42 H 7.667976 10.084292 9.667508 13.976601 10.656711 43 H 6.515495 8.766374 8.664546 13.630041 9.868811 44 H 3.388684 5.128073 4.985526 9.833943 6.089937 45 H 2.559905 3.909620 3.503273 8.071681 4.429106 46 H 2.772460 4.833035 4.217940 8.602163 5.111337 47 H 2.707235 4.530727 4.432376 9.473634 5.616847 48 H 3.445033 5.740503 5.429981 10.267255 6.549864 21 22 23 24 25 21 C 0.000000 22 C 1.387772 0.000000 23 C 2.418513 1.405640 0.000000 24 C 2.792205 2.428798 1.404589 0.000000 25 C 2.418267 2.793795 2.419431 1.388826 0.000000 26 C 8.053339 9.093339 9.050159 7.937598 6.728030 27 C 8.746782 9.654032 9.412527 8.188569 7.105050 28 C 10.133263 11.042510 10.780868 9.538528 8.477870 29 C 10.876560 11.885718 11.752855 10.567107 9.425021 30 C 10.335498 11.444048 11.473744 10.382145 9.151702 31 C 8.971694 10.103030 10.190340 9.147449 7.885612 32 H 7.822001 8.240169 7.931844 7.148558 6.671263 33 H 9.067376 10.011274 10.040376 9.114342 8.072747 34 H 5.147772 6.026731 5.858900 4.728972 3.551010 35 H 6.821883 8.091175 8.418650 7.551318 6.174596 36 H 2.940361 4.265121 5.291301 5.297060 4.296809 37 H 1.084982 2.135862 3.396181 3.876891 3.406208 38 H 2.150606 1.084546 2.158891 3.410358 3.878299 39 H 3.876751 3.410648 2.158089 1.084560 2.150667 40 H 3.399155 3.877306 3.402188 2.146227 1.083529 41 H 8.322313 9.114620 8.740154 7.463443 6.482049 42 H 11.955563 12.954020 12.793784 11.588970 10.468459 43 H 11.048301 12.209417 12.324469 11.280831 10.017685 44 H 7.056378 8.207467 8.516837 7.734251 6.503722 45 H 5.377598 6.471178 6.763073 6.033686 4.846482 46 H 6.473945 7.459197 7.335288 6.168484 4.938248 47 H 6.824424 7.978912 8.128947 7.151075 5.837863 48 H 7.862595 8.963329 8.959959 7.836899 6.554726 26 27 28 29 30 26 C 0.000000 27 C 1.398010 0.000000 28 C 2.413123 1.389587 0.000000 29 C 2.832461 2.435900 1.389671 0.000000 30 C 2.450536 2.795534 2.389653 1.394597 0.000000 31 C 1.398309 2.385171 2.727748 2.398770 1.387520 32 H 5.618433 5.565087 6.386464 7.177051 7.219283 33 H 3.041417 3.468059 3.850431 3.888347 3.501284 34 H 3.210611 3.628399 5.017574 5.901158 5.656719 35 H 2.761501 4.046485 5.003721 5.056434 4.097788 36 H 7.316347 8.353871 9.642068 10.053385 9.215978 37 H 8.356213 9.188587 10.558836 11.186939 10.522210 38 H 10.071145 10.676148 12.065054 12.877648 12.390161 39 H 8.159099 8.226066 9.525775 10.648872 10.605355 40 H 5.909287 6.172134 7.525784 8.523883 8.342181 41 H 2.150466 1.081448 2.148969 3.409423 3.876816 42 H 3.915781 3.409223 2.147433 1.083647 2.170204 43 H 3.415508 3.878820 3.388978 2.170867 1.083973 44 H 2.732443 3.971793 4.900485 4.952109 4.022430 45 H 3.465897 4.491300 5.710415 6.128017 5.423105 46 H 3.343335 3.696336 4.801959 5.514306 5.284660 47 H 4.029789 4.761251 5.692692 6.024128 5.464093 48 H 2.683892 3.214055 3.976785 4.306420 3.920971 31 32 33 34 35 31 C 0.000000 32 H 6.490786 0.000000 33 H 3.049083 4.167469 0.000000 34 H 4.450474 4.851726 4.839235 0.000000 35 H 2.822346 7.141955 4.807862 3.539812 0.000000 36 H 7.849266 8.711586 8.574531 5.297361 5.226015 37 H 9.138631 8.309778 9.271783 5.686291 6.839596 38 H 11.035401 9.004535 10.862577 7.051814 8.963215 39 H 9.445014 7.169901 9.363275 5.000791 8.085560 40 H 7.131892 6.297973 7.466825 2.757013 5.626727 41 H 3.373425 5.189471 4.012083 3.191362 4.535121 42 H 3.394554 7.950500 4.650356 6.953928 6.065373 43 H 2.135921 8.020903 4.054343 6.574228 4.563756 44 H 2.790705 5.177180 2.743014 3.623753 2.606991 45 H 4.101009 4.598868 3.821880 2.526102 3.061443 46 H 4.282358 7.317683 6.160937 2.700370 3.063317 47 H 4.465041 8.551867 6.812300 3.960654 2.527875 48 H 3.114432 7.834093 5.678248 3.792362 2.481133 36 37 38 39 40 36 H 0.000000 37 H 2.321489 0.000000 38 H 4.728178 2.462166 0.000000 39 H 6.311116 4.961386 4.304720 0.000000 40 H 4.765711 4.301814 4.961819 2.477404 0.000000 41 H 8.273477 8.875331 10.158826 7.397016 5.503330 42 H 11.118150 12.270526 13.950307 11.630753 9.548405 43 H 9.709103 11.150095 13.123013 11.558170 9.251843 44 H 6.019126 7.075263 9.016625 8.244792 6.060976 45 H 4.815295 5.491945 7.294798 6.599964 4.530816 46 H 5.846509 6.913422 8.486730 6.389880 4.053260 47 H 5.426616 7.016950 8.912576 7.563158 5.171637 48 H 6.740973 8.147354 9.955671 8.096828 5.711031 41 42 43 44 45 41 H 0.000000 42 H 4.290657 0.000000 43 H 4.960194 2.535917 0.000000 44 H 4.460927 5.948696 4.496904 0.000000 45 H 4.572831 7.183401 6.066401 1.774964 0.000000 46 H 3.534392 6.477475 6.118769 4.773035 4.395249 47 H 4.928620 6.946634 6.045209 4.953866 4.848807 48 H 3.564334 5.210337 4.623007 4.450692 4.752512 46 47 48 46 H 0.000000 47 H 1.778642 0.000000 48 H 1.773168 1.774374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320841 0.0727681 0.0651051 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8799753303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8213342746 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000554 0.000227 -0.000343 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120077 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004595 -0.000009308 -0.000026811 2 9 0.000008608 0.000014202 0.000002006 3 9 0.000005422 -0.000000563 -0.000003335 4 8 0.000030603 0.000059270 0.000032924 5 7 -0.000037426 0.000071767 0.000034700 6 7 0.000014993 -0.000022159 -0.000028951 7 7 0.000006812 -0.000001056 -0.000004031 8 7 -0.000002199 0.000016567 0.000005069 9 7 0.027139082 -0.015858088 0.024746417 10 6 -0.000001710 -0.000001490 -0.000002115 11 6 -0.000000193 -0.000008815 -0.000001677 12 6 0.000001819 -0.000026789 -0.000010899 13 6 -0.000003357 -0.000054149 -0.000005169 14 6 -0.000020282 -0.000004227 0.000011284 15 6 -0.000007404 0.000001333 0.000001481 16 6 -0.000030449 0.000017395 0.000001619 17 6 0.000021703 -0.000022241 -0.000011619 18 6 -0.000039606 -0.000003035 -0.000008559 19 6 -0.026546959 0.015521781 -0.024208422 20 6 0.000079947 -0.000031658 0.000070400 21 6 -0.000063012 0.000035549 -0.000129138 22 6 0.000403377 -0.000163567 -0.000155559 23 6 -0.000769024 0.000435442 -0.000702666 24 6 -0.000079894 -0.000041884 0.000458263 25 6 -0.000105439 0.000096086 -0.000036099 26 6 0.000019557 0.000016293 0.000007670 27 6 -0.000005943 -0.000009474 -0.000004396 28 6 -0.000009539 -0.000007066 -0.000000277 29 6 0.000012247 0.000019455 0.000007942 30 6 -0.000004788 -0.000007627 -0.000002942 31 6 -0.000001471 -0.000001770 0.000000273 32 1 0.000000288 -0.000000541 -0.000000613 33 1 -0.000003606 0.000006954 0.000006182 34 1 -0.000035964 -0.000058394 -0.000015819 35 1 0.000018823 0.000016000 -0.000021252 36 1 0.000008526 0.000026616 0.000006918 37 1 -0.000014749 -0.000004763 -0.000011136 38 1 -0.000007542 0.000002500 0.000018000 39 1 0.000016043 -0.000002309 -0.000010336 40 1 -0.000015237 -0.000005275 -0.000006396 41 1 0.000006882 0.000013011 0.000006617 42 1 -0.000007882 -0.000014935 -0.000006633 43 1 0.000000875 0.000001129 0.000000109 44 1 -0.000011119 -0.000017566 -0.000007209 45 1 0.000026992 0.000009396 0.000005763 46 1 0.000005207 0.000004319 -0.000006445 47 1 0.000005955 -0.000004682 0.000007907 48 1 -0.000004372 -0.000001635 -0.000003041 ------------------------------------------------------------------- Cartesian Forces: Max 0.027139082 RMS 0.004665110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040005006 RMS 0.002481850 Search for a local minimum. Step number 126 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311947 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31661 -0.00002 0.00000 -0.00002 -0.00002 3.31658 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58092 -0.00000 0.00000 -0.00000 -0.00000 2.58092 R4 2.54677 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66331 -0.00000 0.00000 -0.00000 -0.00000 2.66331 R6 1.84279 0.00001 0.00000 0.00002 0.00002 1.84281 R7 2.57168 -0.00000 0.00000 -0.00000 -0.00000 2.57167 R8 2.55914 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R9 2.73523 0.00001 0.00000 0.00001 0.00001 2.73524 R10 2.50381 0.00000 0.00000 0.00000 0.00000 2.50381 R11 2.57875 -0.00000 0.00000 -0.00000 -0.00000 2.57875 R12 2.49805 0.00000 0.00000 0.00000 0.00000 2.49805 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61736 0.00000 0.00000 0.00001 0.00001 2.61737 R15 2.16802 0.04001 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94981 -0.00000 0.00000 -0.00000 -0.00000 2.94981 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97284 -0.00000 0.00000 -0.00000 -0.00000 2.97283 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91127 -0.00000 0.00000 -0.00000 -0.00000 2.91127 R24 2.84915 -0.00000 0.00000 -0.00000 -0.00000 2.84915 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06486 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06482 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59522 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78234 0.00005 0.00000 0.00007 0.00007 2.78241 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65635 -0.00012 0.00000 -0.00014 -0.00014 2.65621 R34 2.65562 -0.00011 0.00000 -0.00014 -0.00014 2.65548 R35 2.62251 0.00012 0.00000 0.00015 0.00015 2.62266 R36 2.05032 0.00001 0.00000 0.00001 0.00001 2.05033 R37 2.65627 -0.00034 0.00000 -0.00042 -0.00042 2.65585 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65429 -0.00034 0.00000 -0.00043 -0.00043 2.65386 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04757 0.00000 0.00000 0.00000 0.00000 2.04758 R43 2.64186 -0.00000 0.00000 -0.00000 -0.00000 2.64186 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63541 0.00000 0.00000 0.00000 0.00000 2.63541 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86835 -0.00001 0.00000 -0.00001 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Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032635 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.396422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012366 7.924159 6.659144 2 9 0 -2.052388 10.790556 2.833018 3 9 0 2.376996 9.530812 -0.064770 4 8 0 1.079742 8.397169 4.426816 5 7 0 1.116329 11.145901 5.106836 6 7 0 2.109024 10.852510 5.990266 7 7 0 2.786206 12.453038 4.524408 8 7 0 -0.512216 7.354660 6.481116 9 7 0 3.797987 4.318524 12.036992 10 6 0 3.080054 11.664448 5.598631 11 6 0 1.546521 12.093035 4.239754 12 6 0 -0.121878 10.396430 5.120284 13 6 0 -0.070902 9.166270 4.160734 14 6 0 -1.365815 8.292197 4.345167 15 6 0 -1.340639 7.063447 3.416229 16 6 0 -1.496215 7.843885 5.778756 17 6 0 -2.217609 7.248987 8.039482 18 6 0 -0.891073 7.017299 7.769923 19 6 0 3.001882 4.783906 11.310860 20 6 0 0.107970 6.453223 8.692772 21 6 0 -0.128030 6.390358 10.076995 22 6 0 0.813999 5.842947 10.936677 23 6 0 2.026853 5.349458 10.426137 24 6 0 2.277312 5.417484 9.045965 25 6 0 1.326685 5.963519 8.193201 26 6 0 0.043297 9.656989 2.717963 27 6 0 1.171279 9.352382 1.950303 28 6 0 1.279330 9.839830 0.653511 29 6 0 0.299177 10.635078 0.072076 30 6 0 -0.831140 10.947200 0.826970 31 6 0 -0.936084 10.456495 2.120573 32 1 0 4.032444 11.694360 6.109414 33 1 0 0.930070 12.475581 3.438694 34 1 0 0.969209 8.016098 5.317618 35 1 0 -2.230314 8.912818 4.097357 36 1 0 -2.763686 7.041462 8.947608 37 1 0 -1.047662 6.790499 10.490952 38 1 0 0.624515 5.801629 12.003756 39 1 0 3.214351 5.040161 8.651146 40 1 0 1.518506 6.010440 7.127817 41 1 0 1.961240 8.747294 2.373810 42 1 0 0.425812 10.996985 -0.941471 43 1 0 -1.630389 11.562917 0.430622 44 1 0 -0.947442 11.055167 4.846306 45 1 0 -0.265342 10.058074 6.146712 46 1 0 -0.443875 6.472265 3.611317 47 1 0 -2.221945 6.438065 3.581915 48 1 0 -1.329146 7.376997 2.369594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876170 0.000000 3 F 8.765705 5.440917 0.000000 4 O 4.685336 4.251910 4.810651 0.000000 5 N 5.462179 3.916285 5.562670 2.831835 0.000000 6 N 5.937278 5.223927 6.203399 3.087475 1.360871 7 N 7.661023 5.388566 5.455952 4.401320 2.199164 8 N 2.570364 5.242722 7.478757 2.800233 4.349059 9 N 9.396955 12.681768 13.252917 9.052015 10.091156 10 C 7.227173 5.895275 6.092684 4.006184 2.089730 11 C 6.634487 4.077685 5.077756 3.729920 1.354238 12 C 4.103064 3.018906 5.820520 2.433481 1.447426 13 C 4.054269 2.885728 4.896936 1.409361 2.494707 14 C 2.863752 2.999962 5.915264 2.449170 3.858082 15 C 3.748599 3.839018 5.659157 2.942507 5.055815 16 C 1.755061 4.203520 7.210707 2.961321 4.263821 17 C 1.729979 6.298990 9.591456 5.024162 5.907748 18 C 2.560490 6.321326 8.853273 4.118801 5.307264 19 C 8.226228 11.554190 12.342146 8.008768 9.084063 20 C 4.004471 7.603705 9.555866 4.787656 5.991406 21 C 4.727964 8.691382 10.908392 6.116415 6.990430 22 C 6.104900 9.917878 11.707910 6.998069 7.886683 23 C 6.798018 10.193195 11.298914 6.795397 7.919771 24 C 6.321473 9.285307 9.996744 5.625765 7.048360 25 C 5.002480 7.965550 9.056645 4.491023 6.035477 26 C 5.279458 2.385395 3.633962 2.362529 3.012469 27 C 6.458783 3.638620 2.355019 2.655923 3.630899 28 C 7.626013 4.093223 1.347699 4.044619 4.643759 29 C 7.855244 3.629990 2.357003 4.957951 5.126157 30 C 6.921761 2.353765 3.618493 4.807600 4.706311 31 C 5.596632 1.365763 4.075429 3.690953 3.688555 32 H 8.009118 6.969708 6.748482 4.735088 3.132044 33 H 6.828582 3.478680 4.799951 4.199075 2.141364 34 H 4.202509 4.795926 5.765963 0.975173 3.140340 35 H 2.855137 2.270707 6.239593 3.366141 4.147978 36 H 2.465373 7.207626 10.669885 6.086661 6.830261 37 H 4.452864 8.697924 11.430698 6.624272 7.255417 38 H 6.804183 10.777645 12.752541 8.022099 8.739029 39 H 7.145454 9.729142 9.840442 5.802674 7.365045 40 H 4.940726 7.351605 8.053778 3.631032 5.533450 41 H 6.616524 4.527141 2.594885 2.261517 3.733178 42 H 8.890032 4.520050 2.593336 6.000431 6.089417 43 H 7.344719 2.558540 4.520398 5.773762 5.439240 44 H 4.165753 2.311764 6.123252 3.369035 2.082128 45 H 3.516008 3.835444 6.770706 2.743337 2.042970 46 H 4.241980 4.673404 5.552084 2.586832 5.149144 47 H 3.507503 4.419703 6.634279 3.931041 5.969353 48 H 4.640351 3.519975 4.929557 3.328010 5.260938 6 7 8 9 10 6 N 0.000000 7 N 2.273545 0.000000 8 N 4.398499 6.379793 0.000000 9 N 9.061372 11.119035 7.659225 0.000000 10 C 1.324960 1.364616 5.679565 9.794413 0.000000 11 C 2.218018 1.321911 5.631545 11.238729 2.093312 12 C 2.437581 3.611324 3.355084 10.007354 3.476932 13 C 3.307971 4.370145 2.976720 10.025188 4.270476 14 C 4.619098 5.880817 2.483926 10.080630 5.719178 15 C 5.734356 6.877980 3.188200 10.404693 6.743487 16 C 4.700459 6.415358 1.304187 8.923131 5.964176 17 C 5.992030 8.029699 2.312582 7.794555 7.315688 18 C 5.184265 7.321408 1.385052 6.890468 6.486937 19 C 8.119968 10.242951 6.502622 1.173725 8.943016 20 C 5.537282 7.781131 2.467517 5.418207 6.750101 21 C 6.451091 8.722391 3.742703 4.852596 7.626506 22 C 7.158198 9.418073 4.888369 3.526860 8.217032 23 C 7.068755 9.266492 5.102049 2.606644 8.018301 24 C 6.237397 8.378692 4.255886 3.530780 7.180046 25 C 5.419153 7.596322 2.871944 4.856755 6.504359 26 C 4.050243 4.313315 4.446418 11.377223 4.642201 27 C 4.410335 4.341437 5.230039 11.575000 4.722220 28 C 5.494986 4.907482 6.583820 12.900082 5.570103 29 C 6.192560 5.414200 7.245363 13.974968 6.271817 30 C 5.942487 5.387373 6.706520 13.821460 6.211330 31 C 4.940044 4.860046 5.367996 12.586559 5.448431 32 H 2.102963 2.154286 6.294847 9.465416 1.081130 33 H 3.245737 2.150471 6.128650 12.193984 3.153680 34 H 3.129995 4.859743 1.996459 8.174596 4.224345 35 H 5.116187 6.154755 3.325962 10.976600 6.166466 36 H 6.856622 8.924750 3.354220 7.746885 8.169269 37 H 6.835259 9.075381 4.084576 5.655193 8.045385 38 H 7.992323 10.239863 5.848385 3.503088 9.023743 39 H 6.487329 8.494941 4.894204 3.510747 7.295003 40 H 5.008830 7.063418 2.519718 5.670857 6.061736 41 H 4.187186 4.363276 4.992732 10.787248 4.490100 42 H 7.134637 6.129224 8.321131 14.980451 7.089671 43 H 6.737768 6.087504 7.454408 14.719249 6.993346 44 H 3.269816 3.999724 4.068879 10.936518 4.142215 45 H 2.508630 4.204721 2.735182 9.173248 3.751335 46 H 5.600289 6.858339 3.003171 9.675949 6.582268 47 H 6.636624 7.883513 3.488364 10.593411 7.713198 48 H 6.083541 6.880809 4.191955 11.362233 6.946219 11 12 13 14 15 11 C 0.000000 12 C 2.537195 0.000000 13 C 3.344885 1.560970 0.000000 14 C 4.789487 2.564367 1.573156 0.000000 15 C 5.857529 3.936744 2.566785 1.540580 0.000000 16 C 5.448124 2.972856 2.529470 1.507703 2.492954 17 C 7.216052 4.777049 4.830011 3.932150 4.709349 18 C 6.645830 4.362427 4.279837 3.685065 4.377087 19 C 10.273363 8.920848 8.931485 8.939003 9.294030 20 C 7.328457 5.325822 5.285072 4.945254 5.505701 21 C 8.330549 6.373197 6.535373 6.164655 6.803623 22 C 9.189612 7.445838 7.598745 7.361958 7.917653 23 C 9.163945 7.631582 7.630459 7.559637 7.963453 24 C 8.258129 6.779158 6.590371 6.605593 6.891494 25 C 7.297194 5.584966 5.335884 5.242105 5.580674 26 C 3.241890 2.518968 1.528213 2.548734 3.021475 27 C 3.590762 3.579255 2.542372 3.646396 3.701066 28 C 4.243756 4.714366 3.818039 4.797945 4.712234 29 C 4.588142 5.071355 4.360215 5.149814 5.160319 30 C 4.314314 4.386222 3.855341 4.439890 4.695464 31 C 3.651372 3.108827 2.564269 3.133316 3.654472 32 H 3.135982 4.463339 5.198658 6.620309 7.587399 33 H 1.080764 2.873536 3.531972 4.857312 5.869226 34 H 4.256348 2.625907 1.934711 2.544451 3.139781 35 H 4.939488 2.773623 2.175158 1.092675 2.162320 36 H 8.140035 5.734402 5.888978 4.969995 5.711541 37 H 8.597915 6.534821 6.831544 6.334587 7.086045 38 H 10.035517 8.309722 8.562558 8.295681 8.899417 39 H 8.484401 7.230977 6.926865 7.077790 7.228138 40 H 6.733472 5.094894 4.614007 4.611818 4.802023 41 H 3.853274 3.821275 2.738291 3.893926 3.850245 42 H 5.413170 6.116003 5.443412 6.202768 6.130466 43 H 4.988313 5.062531 4.699962 5.107960 5.407682 44 H 2.768561 1.091125 2.192318 2.839045 4.258350 45 H 3.325719 1.090239 2.185687 2.752258 4.192802 46 H 5.995804 4.216602 2.774641 2.168101 1.091670 47 H 6.827355 4.737670 3.522090 2.180211 1.093277 48 H 5.831635 4.259198 2.827164 2.177573 1.092653 16 17 18 19 20 16 C 0.000000 17 C 2.446465 0.000000 18 C 2.239238 1.373331 0.000000 19 C 7.758900 6.634880 5.716763 0.000000 20 C 3.605390 2.543294 1.472385 4.244494 0.000000 21 C 4.739149 3.042211 2.509556 3.728198 1.405604 22 C 5.995414 4.422820 3.783478 2.459352 2.430232 23 C 6.342896 5.226834 4.283861 1.432922 2.811577 24 C 5.549917 4.956987 3.771784 2.460929 2.429721 25 C 4.163422 3.773337 2.491599 3.730626 1.405221 26 C 3.876325 6.263284 5.776098 10.312034 6.779870 27 C 4.903890 7.279212 6.601052 10.575543 7.415971 28 C 6.160811 8.572842 7.957428 11.920933 8.801756 29 C 6.601544 9.015507 8.588473 12.955736 9.583364 30 C 5.881588 8.223101 7.978239 12.751086 9.107611 31 C 4.530097 6.853021 6.614019 11.495530 7.765953 32 H 6.745485 7.908835 6.990938 8.710423 7.038804 33 H 5.728469 7.641493 7.202010 11.199342 8.034300 34 H 2.514085 4.260611 3.236054 7.106178 3.817849 35 H 2.123352 4.278884 4.344456 9.821325 5.712707 36 H 3.505993 1.079796 2.212285 6.627465 2.942342 37 H 4.849289 2.754758 2.734950 4.593198 2.163953 38 H 6.886140 5.088023 4.658347 2.677264 3.413797 39 H 6.188774 5.895696 4.641135 2.680464 3.412928 40 H 3.777569 4.040258 2.689263 4.604632 2.152847 41 H 4.935970 7.197745 6.344021 9.831696 6.973281 42 H 7.667964 10.084278 9.667495 13.977056 10.656708 43 H 6.515500 8.766388 8.664558 13.630572 9.868838 44 H 3.388650 5.128031 4.985488 9.834446 6.089916 45 H 2.559897 3.909590 3.503236 8.072176 4.429078 46 H 2.772463 4.833019 4.217944 8.602718 5.111367 47 H 2.707235 4.530730 4.432397 9.474239 5.616902 48 H 3.445038 5.740504 5.429995 10.267822 6.549904 21 22 23 24 25 21 C 0.000000 22 C 1.387851 0.000000 23 C 2.418449 1.405417 0.000000 24 C 2.791984 2.428393 1.404362 0.000000 25 C 2.418071 2.793572 2.419362 1.388903 0.000000 26 C 8.053297 9.093303 9.050153 7.937747 6.728078 27 C 8.746709 9.653947 9.412501 8.188721 7.105091 28 C 10.133192 11.042424 10.780838 9.538679 8.477910 29 C 10.876514 11.885668 11.752839 10.567260 9.425068 30 C 10.335480 11.444040 11.473746 10.382297 9.151756 31 C 8.971682 10.103034 10.190349 9.147601 7.885668 32 H 7.822001 8.240139 7.931852 7.148636 6.671270 33 H 9.067335 10.011246 10.040365 9.114454 8.072769 34 H 5.147683 6.026649 5.858886 4.729111 3.551034 35 H 6.821912 8.091246 8.418697 7.551475 6.174670 36 H 2.940431 4.265286 5.291332 5.297040 4.296769 37 H 1.084986 2.135956 3.396092 3.876674 3.406035 38 H 2.150658 1.084559 2.158678 3.409960 3.878089 39 H 3.876543 3.410250 2.157871 1.084572 2.150718 40 H 3.398981 3.877086 3.402092 2.146317 1.083531 41 H 8.322215 9.114499 8.740112 7.463591 6.482081 42 H 11.955516 12.953964 12.793764 11.589122 10.468504 43 H 11.048301 12.209434 12.324480 11.280983 10.017742 44 H 7.056344 8.207468 8.516810 7.734316 6.503709 45 H 5.377558 6.471170 6.763040 6.033724 4.846447 46 H 6.473906 7.459168 7.335323 6.168697 4.938356 47 H 6.824428 7.978950 8.129005 7.151275 5.837972 48 H 7.862581 8.963331 8.959997 7.837102 6.554827 26 27 28 29 30 26 C 0.000000 27 C 1.398009 0.000000 28 C 2.413125 1.389587 0.000000 29 C 2.832463 2.435900 1.389671 0.000000 30 C 2.450538 2.795532 2.389652 1.394597 0.000000 31 C 1.398310 2.385170 2.727748 2.398771 1.387520 32 H 5.618374 5.565010 6.386377 7.176965 7.219205 33 H 3.041428 3.468121 3.850508 3.888393 3.501273 34 H 3.210614 3.628402 5.017577 5.901162 5.656725 35 H 2.761489 4.046466 5.003701 5.056420 4.097783 36 H 7.316325 8.353836 9.642038 10.053371 9.215980 37 H 8.356213 9.188559 10.558814 11.186944 10.522242 38 H 10.071125 10.676081 12.064987 12.877618 12.390172 39 H 8.159249 8.226220 9.525928 10.649027 10.605509 40 H 5.909346 6.172179 7.525827 8.523938 8.342248 41 H 2.150464 1.081448 2.148969 3.409423 3.876814 42 H 3.915784 3.409222 2.147432 1.083647 2.170205 43 H 3.415510 3.878818 3.388977 2.170867 1.083973 44 H 2.732454 3.971811 4.900519 4.952151 4.022467 45 H 3.465897 4.491294 5.710420 6.128035 5.423128 46 H 3.343334 3.696317 4.801932 5.514287 5.284657 47 H 4.029790 4.761236 5.692670 6.024113 5.464097 48 H 2.683900 3.214043 3.976761 4.306403 3.920975 31 32 33 34 35 31 C 0.000000 32 H 6.490719 0.000000 33 H 3.049046 4.167467 0.000000 34 H 4.450481 4.851800 4.839305 0.000000 35 H 2.822347 7.141953 4.807821 3.539787 0.000000 36 H 7.849266 8.711613 8.574475 5.297287 5.226031 37 H 9.138665 8.309825 9.271780 5.686232 6.839661 38 H 11.035422 9.004528 10.862563 7.051746 8.963296 39 H 9.445166 7.169941 9.363390 5.000927 8.085718 40 H 7.131964 6.297934 7.466855 2.757029 5.626823 41 H 3.373424 5.189395 4.012159 3.191360 4.535100 42 H 3.394555 7.950416 4.650416 6.953932 6.065355 43 H 2.135922 8.020825 4.054307 6.574234 4.563756 44 H 2.790726 5.177188 2.742991 3.623758 2.606979 45 H 4.101027 4.598891 3.821873 2.526099 3.061466 46 H 4.282368 7.317664 6.160952 2.700313 3.063315 47 H 4.465058 8.551858 6.812291 3.960596 2.527875 48 H 3.114453 7.834062 5.678256 3.792326 2.481132 36 37 38 39 40 36 H 0.000000 37 H 2.321558 0.000000 38 H 4.728332 2.462238 0.000000 39 H 6.311103 4.961181 4.304309 0.000000 40 H 4.765691 4.301672 4.961612 2.477471 0.000000 41 H 8.273428 8.875276 10.158721 7.397166 5.503359 42 H 11.118136 12.270531 13.950272 11.630907 9.548456 43 H 9.709117 11.150146 13.123050 11.558324 9.251916 44 H 6.019074 7.075271 9.016640 8.244854 6.060978 45 H 4.815256 5.491947 7.294801 6.599993 4.530786 46 H 5.846496 6.913407 8.486709 6.390102 4.053393 47 H 5.426622 7.016975 8.912619 7.563369 5.171775 48 H 6.740977 8.147372 9.955684 8.097041 5.711155 41 42 43 44 45 41 H 0.000000 42 H 4.290657 0.000000 43 H 4.960192 2.535917 0.000000 44 H 4.460935 5.948745 4.496942 0.000000 45 H 4.572811 7.183424 6.066430 1.774967 0.000000 46 H 3.534368 6.477447 6.118772 4.773025 4.395239 47 H 4.928600 6.946610 6.045221 4.953854 4.848808 48 H 3.564319 5.210310 4.623016 4.450700 4.752522 46 47 48 46 H 0.000000 47 H 1.778642 0.000000 48 H 1.773168 1.774376 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319430 0.0727158 0.0650542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0086827913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9500558418 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000516 -0.000244 0.000374 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157078 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002918 -0.000024433 0.000005793 2 9 0.000005582 0.000011812 0.000006926 3 9 -0.000002077 0.000001168 0.000002433 4 8 0.000025320 0.000048836 0.000045750 5 7 -0.000043622 0.000068194 0.000033431 6 7 0.000016203 -0.000026481 -0.000024093 7 7 -0.000001510 -0.000005160 -0.000004282 8 7 0.000005611 0.000004868 -0.000000521 9 7 -0.015868198 0.009274852 -0.014471173 10 6 0.000000910 -0.000002237 0.000000200 11 6 0.000003193 -0.000002824 -0.000006020 12 6 0.000008434 -0.000022063 -0.000013065 13 6 0.000001333 -0.000044682 -0.000007231 14 6 -0.000020993 0.000000199 0.000007800 15 6 -0.000008822 -0.000004336 0.000004064 16 6 0.000001325 0.000008474 0.000003246 17 6 -0.000016794 -0.000010063 -0.000003971 18 6 0.000018952 -0.000016886 0.000001366 19 6 0.015525320 -0.009067764 0.014159011 20 6 -0.000040623 0.000032403 -0.000040114 21 6 0.000029524 -0.000038216 0.000071640 22 6 -0.000234776 0.000100951 0.000091823 23 6 0.000441848 -0.000272120 0.000408804 24 6 0.000036929 0.000002634 -0.000270639 25 6 0.000087305 0.000003587 0.000029116 26 6 0.000016833 0.000015900 0.000004679 27 6 -0.000004614 -0.000011635 -0.000003164 28 6 -0.000001204 -0.000008845 -0.000005061 29 6 0.000010377 0.000019629 0.000008454 30 6 -0.000003858 -0.000008052 -0.000003377 31 6 0.000001163 -0.000001740 -0.000001433 32 1 -0.000000086 -0.000000507 -0.000000473 33 1 -0.000003499 0.000007561 0.000005945 34 1 -0.000027192 -0.000047867 -0.000030487 35 1 0.000017768 0.000017051 -0.000020513 36 1 0.000004063 0.000027216 0.000010727 37 1 0.000000486 -0.000014658 0.000005602 38 1 0.000004849 0.000001083 -0.000010239 39 1 -0.000007823 0.000005225 0.000006816 40 1 0.000002808 -0.000013163 0.000002341 41 1 0.000007590 0.000013083 0.000004961 42 1 -0.000007750 -0.000014687 -0.000006098 43 1 0.000001060 0.000001066 0.000000301 44 1 -0.000012043 -0.000018000 -0.000007271 45 1 0.000027685 0.000012147 0.000008002 46 1 0.000005201 0.000004534 -0.000007351 47 1 0.000005517 -0.000006108 0.000006048 48 1 -0.000004788 0.000000053 0.000001297 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868198 RMS 0.002727955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393022 RMS 0.001451284 Search for a local minimum. Step number 127 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312181 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31658 0.00001 0.00000 0.00002 0.00002 3.31660 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58092 0.00000 0.00000 0.00000 0.00000 2.58092 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54677 R5 2.66331 0.00000 0.00000 0.00000 0.00000 2.66331 R6 1.84281 -0.00001 0.00000 -0.00001 -0.00001 1.84280 R7 2.57167 0.00000 0.00000 0.00000 0.00000 2.57168 R8 2.55914 0.00000 0.00000 0.00000 0.00000 2.55914 R9 2.73524 -0.00000 0.00000 -0.00001 -0.00001 2.73523 R10 2.50381 -0.00000 0.00000 -0.00000 -0.00000 2.50381 R11 2.57875 0.00000 0.00000 0.00000 0.00000 2.57875 R12 2.49805 -0.00000 0.00000 -0.00001 -0.00001 2.49804 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61737 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94981 0.00000 0.00000 0.00000 0.00000 2.94981 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97283 0.00000 0.00000 0.00001 0.00001 2.97284 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91127 0.00000 0.00000 0.00000 0.00000 2.91128 R24 2.84915 -0.00000 0.00000 -0.00000 -0.00000 2.84914 R25 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59522 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78241 -0.00003 0.00000 -0.00007 -0.00007 2.78234 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65621 0.00007 0.00000 0.00015 0.00015 2.65635 R34 2.65548 0.00007 0.00000 0.00014 0.00014 2.65562 R35 2.62266 -0.00007 0.00000 -0.00015 -0.00015 2.62251 R36 2.05033 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R37 2.65585 0.00020 0.00000 0.00042 0.00042 2.65627 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65386 0.00020 0.00000 0.00043 0.00043 2.65429 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R43 2.64186 0.00000 0.00000 0.00000 0.00000 2.64186 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63541 -0.00000 0.00000 -0.00000 -0.00000 2.63541 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86834 -0.00000 0.00000 -0.00000 -0.00000 1.86834 A3 1.91208 0.00000 0.00000 0.00000 0.00000 1.91209 A4 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10174 A5 2.26508 -0.00000 0.00000 -0.00000 -0.00000 2.26508 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.96721 -0.00001 0.00000 -0.00001 -0.00001 1.96719 A9 2.01418 -0.00000 0.00000 -0.00000 -0.00000 2.01418 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14792 0.00000 0.00000 0.00000 0.00000 2.14792 A12 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A13 2.14234 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21194 0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A16 1.90955 -0.00000 0.00000 -0.00001 -0.00001 1.90955 A17 1.85669 -0.00000 0.00000 -0.00000 -0.00000 1.85669 A18 1.92424 -0.00000 0.00000 -0.00000 -0.00000 1.92424 A19 1.91607 0.00000 0.00000 0.00000 0.00000 1.91607 A20 1.90096 0.00000 0.00000 0.00001 0.00001 1.90097 A21 1.91842 -0.00000 0.00000 -0.00001 -0.00001 1.91841 A22 1.92484 0.00000 0.00000 0.00001 0.00001 1.92484 A23 1.86760 0.00000 0.00000 0.00000 0.00000 1.86760 A24 1.91656 0.00000 0.00000 0.00000 0.00000 1.91657 A25 1.90681 0.00000 0.00000 0.00001 0.00001 1.90682 A26 1.92901 -0.00001 0.00000 -0.00002 -0.00002 1.92900 A27 1.93801 0.00000 0.00000 0.00000 0.00000 1.93801 A28 1.92610 0.00001 0.00000 0.00001 0.00001 1.92611 A29 1.88501 -0.00001 0.00000 -0.00001 -0.00001 1.88500 A30 1.91515 -0.00000 0.00000 -0.00001 -0.00001 1.91514 A31 1.90625 0.00000 0.00000 0.00000 0.00000 1.90625 A32 1.89242 0.00000 0.00000 0.00001 0.00001 1.89242 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A35 1.92717 -0.00000 0.00000 -0.00000 -0.00000 1.92717 A36 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90216 A37 1.89435 -0.00000 0.00000 -0.00000 -0.00000 1.89435 A38 1.89420 0.00000 0.00000 0.00000 0.00000 1.89420 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13896 A41 2.16320 0.00000 0.00000 0.00000 0.00000 2.16320 A42 1.93155 -0.00001 0.00000 -0.00001 -0.00001 1.93154 A43 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A44 2.24100 0.00001 0.00000 0.00001 0.00001 2.24101 A45 1.98861 0.00001 0.00000 0.00002 0.00002 1.98863 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21056 -0.00000 0.00000 -0.00001 -0.00001 2.21055 A48 2.11817 -0.00002 0.00000 -0.00004 -0.00004 2.11813 A49 2.09341 -0.00002 0.00000 -0.00005 -0.00005 2.09336 A50 2.07160 0.00004 0.00000 0.00009 0.00009 2.07169 A51 2.11027 0.00001 0.00000 0.00003 0.00003 2.11030 A52 2.09618 0.00000 0.00000 0.00001 0.00001 2.09618 A53 2.07654 -0.00002 0.00000 -0.00004 -0.00004 2.07650 A54 2.09352 -0.00004 0.00000 -0.00009 -0.00009 2.09344 A55 2.10121 0.00002 0.00000 0.00005 0.00005 2.10126 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09614 -0.00001 0.00000 -0.00001 -0.00001 2.09613 A58 2.09966 -0.00000 0.00000 -0.00001 -0.00001 2.09965 A59 2.08737 0.00001 0.00000 0.00002 0.00002 2.08740 A60 2.09484 -0.00004 0.00000 -0.00009 -0.00009 2.09475 A61 2.08862 0.00002 0.00000 0.00004 0.00004 2.08866 A62 2.09972 0.00002 0.00000 0.00005 0.00005 2.09977 A63 2.10869 0.00001 0.00000 0.00003 0.00003 2.10872 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09388 -0.00002 0.00000 -0.00003 -0.00003 2.09385 A66 2.10451 0.00000 0.00000 0.00000 0.00000 2.10452 A67 2.13483 -0.00000 0.00000 -0.00001 -0.00001 2.13482 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A71 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06378 A76 2.09443 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0.00000 -0.00000 -0.00000 0.01298 D29 -3.13919 0.00000 0.00000 0.00000 0.00000 -3.13919 D30 0.90040 0.00002 0.00000 0.00005 0.00005 0.90044 D31 3.02094 0.00002 0.00000 0.00005 0.00005 3.02099 D32 -1.14395 0.00002 0.00000 0.00004 0.00004 -1.14391 D33 3.03093 0.00002 0.00000 0.00004 0.00004 3.03097 D34 -1.13171 0.00002 0.00000 0.00004 0.00004 -1.13167 D35 0.98659 0.00001 0.00000 0.00003 0.00003 0.98662 D36 -1.15793 0.00002 0.00000 0.00005 0.00005 -1.15788 D37 0.96261 0.00003 0.00000 0.00006 0.00006 0.96267 D38 3.08091 0.00002 0.00000 0.00004 0.00004 3.08095 D39 -1.01861 0.00001 0.00000 0.00002 0.00002 -1.01859 D40 1.10906 0.00001 0.00000 0.00001 0.00001 1.10907 D41 -3.10824 0.00001 0.00000 0.00002 0.00002 -3.10822 D42 -3.13530 0.00001 0.00000 0.00002 0.00002 -3.13529 D43 -1.00764 0.00001 0.00000 0.00001 0.00001 -1.00762 D44 1.05825 0.00001 0.00000 0.00002 0.00002 1.05827 D45 1.04296 0.00001 0.00000 0.00002 0.00002 1.04298 D46 -3.11256 0.00001 0.00000 0.00001 0.00001 -3.11255 D47 -1.04668 0.00001 0.00000 0.00002 0.00002 -1.04666 D48 -0.03573 0.00001 0.00000 0.00002 0.00002 -0.03571 D49 -3.14040 0.00000 0.00000 0.00001 0.00001 -3.14039 D50 2.04047 0.00001 0.00000 0.00002 0.00002 2.04049 D51 -1.06420 0.00000 0.00000 0.00001 0.00001 -1.06419 D52 -2.13198 0.00001 0.00000 0.00002 0.00002 -2.13196 D53 1.04654 0.00000 0.00000 0.00000 0.00000 1.04654 D54 0.99884 -0.00000 0.00000 -0.00001 -0.00001 0.99884 D55 3.09781 -0.00000 0.00000 -0.00000 -0.00000 3.09780 D56 -1.08856 -0.00000 0.00000 -0.00000 -0.00000 -1.08856 D57 -1.13519 -0.00001 0.00000 -0.00001 -0.00001 -1.13521 D58 0.96377 -0.00001 0.00000 -0.00001 -0.00001 0.96376 D59 3.06059 -0.00000 0.00000 -0.00001 -0.00001 3.06058 D60 3.07577 -0.00001 0.00000 -0.00002 -0.00002 3.07575 D61 -1.10845 -0.00001 0.00000 -0.00002 -0.00002 -1.10847 D62 0.98837 -0.00001 0.00000 -0.00002 -0.00002 0.98836 D63 2.35352 0.00001 0.00000 0.00002 0.00002 2.35354 D64 -0.79670 0.00001 0.00000 0.00002 0.00002 -0.79668 D65 -1.78857 0.00001 0.00000 0.00003 0.00003 -1.78854 D66 1.34440 0.00001 0.00000 0.00002 0.00002 1.34442 D67 0.29217 0.00001 0.00000 0.00003 0.00003 0.29220 D68 -2.85805 0.00001 0.00000 0.00003 0.00003 -2.85802 D69 -0.01310 0.00000 0.00000 0.00001 0.00001 -0.01310 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10066 0.00002 0.00000 0.00004 0.00004 3.10070 D72 -0.02944 0.00001 0.00000 0.00003 0.00003 -0.02941 D73 2.87521 0.00002 0.00000 0.00005 0.00005 2.87526 D74 -0.26678 0.00002 0.00000 0.00004 0.00004 -0.26674 D75 -0.27844 0.00003 0.00000 0.00006 0.00006 -0.27838 D76 2.86275 0.00002 0.00000 0.00005 0.00005 2.86280 D77 3.12881 -0.00000 0.00000 -0.00000 -0.00000 3.12880 D78 -0.03431 0.00000 0.00000 0.00000 0.00000 -0.03431 D79 -0.01239 0.00000 0.00000 0.00000 0.00000 -0.01239 D80 3.10768 0.00001 0.00000 0.00001 0.00001 3.10769 D81 -3.13218 0.00001 0.00000 0.00001 0.00001 -3.13217 D82 0.00340 -0.00000 0.00000 -0.00001 -0.00001 0.00339 D83 0.00902 0.00000 0.00000 0.00000 0.00000 0.00902 D84 -3.13859 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0.00000 -0.00003 -0.00003 0.02185 D103 -0.00081 -0.00001 0.00000 -0.00002 -0.00002 -0.00083 D104 3.12843 -0.00001 0.00000 -0.00002 -0.00002 3.12841 D105 -0.02704 0.00002 0.00000 0.00004 0.00004 -0.02700 D106 3.10471 0.00002 0.00000 0.00003 0.00003 3.10474 D107 -3.13293 0.00001 0.00000 0.00002 0.00002 -3.13291 D108 -0.00119 0.00001 0.00000 0.00002 0.00002 -0.00117 D109 -3.14128 0.00001 0.00000 0.00001 0.00001 -3.14127 D110 0.00229 0.00000 0.00000 0.00001 0.00001 0.00230 D111 0.01274 0.00000 0.00000 0.00001 0.00001 0.01275 D112 -3.12687 0.00000 0.00000 0.00000 0.00000 -3.12687 D113 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D114 -0.00202 0.00001 0.00000 0.00001 0.00001 -0.00200 D115 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00171 D116 3.13760 0.00001 0.00000 0.00002 0.00002 3.13762 D117 -0.00028 -0.00000 0.00000 -0.00001 -0.00001 -0.00028 D118 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D119 -3.13955 -0.00001 0.00000 -0.00002 -0.00002 -3.13957 D120 0.00209 -0.00001 0.00000 -0.00002 -0.00002 0.00208 D121 3.13366 -0.00000 0.00000 -0.00001 -0.00001 3.13365 D122 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D123 -0.00799 -0.00000 0.00000 -0.00001 -0.00001 -0.00800 D124 -3.13989 -0.00000 0.00000 -0.00001 -0.00001 -3.13990 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032685 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-5.648007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.011835 7.923672 6.659731 2 9 0 -2.052263 10.790241 2.833675 3 9 0 2.376847 9.530693 -0.064615 4 8 0 1.080138 8.396990 4.427122 5 7 0 1.116590 11.145740 5.107147 6 7 0 2.109446 10.852369 5.990407 7 7 0 2.786289 12.453010 4.524516 8 7 0 -0.511646 7.354367 6.481551 9 7 0 3.780690 4.329196 12.020419 10 6 0 3.080360 11.664389 5.598657 11 6 0 1.546586 12.092942 4.240039 12 6 0 -0.121545 10.396160 5.120731 13 6 0 -0.070578 9.166023 4.161150 14 6 0 -1.365431 8.291870 4.345667 15 6 0 -1.340249 7.063128 3.416717 16 6 0 -1.495716 7.843527 5.779257 17 6 0 -2.216969 7.248552 8.040014 18 6 0 -0.890424 7.016964 7.770368 19 6 0 3.002466 4.784040 11.310698 20 6 0 0.108686 6.452964 8.693137 21 6 0 -0.127330 6.390032 10.077433 22 6 0 0.814669 5.842728 10.937088 23 6 0 2.027740 5.349304 10.426387 24 6 0 2.278195 5.417420 9.045988 25 6 0 1.327477 5.963395 8.193413 26 6 0 0.043457 9.656767 2.718376 27 6 0 1.171374 9.352220 1.950596 28 6 0 1.279250 9.839661 0.653787 29 6 0 0.298986 10.634849 0.072456 30 6 0 -0.831258 10.946923 0.827478 31 6 0 -0.936028 10.456224 2.121096 32 1 0 4.032830 11.694338 6.109290 33 1 0 0.929985 12.475486 3.439093 34 1 0 0.969673 8.015841 5.317892 35 1 0 -2.229974 8.912453 4.097916 36 1 0 -2.762979 7.041005 8.948178 37 1 0 -1.047000 6.790062 10.491398 38 1 0 0.625204 5.801356 12.004155 39 1 0 3.215237 5.040216 8.651095 40 1 0 1.519209 6.010394 7.128020 41 1 0 1.961419 8.747184 2.374021 42 1 0 0.425478 10.996740 -0.941115 43 1 0 -1.630583 11.562596 0.431216 44 1 0 -0.947196 11.054832 4.846859 45 1 0 -0.264852 10.057771 6.147171 46 1 0 -0.443434 6.471998 3.611732 47 1 0 -2.221504 6.437688 3.582461 48 1 0 -1.328849 7.376690 2.370086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876136 0.000000 3 F 8.765685 5.440915 0.000000 4 O 4.685383 4.251901 4.810658 0.000000 5 N 5.462246 3.916208 5.562710 2.831852 0.000000 6 N 5.937405 5.223853 6.203356 3.087429 1.360874 7 N 7.661089 5.388444 5.455979 4.401334 2.199161 8 N 2.570370 5.242684 7.478774 2.800271 4.349097 9 N 9.369932 12.655620 13.231567 9.027629 10.067572 10 C 7.227287 5.895174 6.092638 4.006155 2.089730 11 C 6.634525 4.077573 5.077844 3.729964 1.354239 12 C 4.103108 3.018874 5.820550 2.433478 1.447423 13 C 4.054298 2.885715 4.896934 1.409362 2.494706 14 C 2.863757 2.999953 5.915227 2.449182 3.858090 15 C 3.748583 3.839046 5.659094 2.942513 5.055822 16 C 1.755070 4.203490 7.210694 2.961354 4.263858 17 C 1.729965 6.298941 9.591471 5.024223 5.907825 18 C 2.560472 6.321268 8.853295 4.118844 5.307319 19 C 8.225606 11.553556 12.341792 8.008269 9.083600 20 C 4.004418 7.603615 9.555897 4.787676 5.991438 21 C 4.727907 8.691331 10.908519 6.116525 6.990553 22 C 6.104772 9.917786 11.708072 6.998170 7.886780 23 C 6.797969 10.193110 11.298983 6.795405 7.919796 24 C 6.321387 9.285091 9.996591 5.625576 7.048223 25 C 5.002449 7.965418 9.056590 4.490937 6.035413 26 C 5.279460 2.385393 3.633957 2.362532 3.012454 27 C 6.458787 3.638621 2.355014 2.655931 3.630912 28 C 7.625994 4.093225 1.347695 4.044627 4.643783 29 C 7.855203 3.629993 2.357001 4.957956 5.126168 30 C 6.921715 2.353769 3.618491 4.807602 4.706295 31 C 5.596606 1.365765 4.075424 3.690952 3.688519 32 H 8.009257 6.969605 6.748387 4.735037 3.132044 33 H 6.828577 3.478560 4.800124 4.199152 2.141367 34 H 4.202550 4.795907 5.765960 0.975166 3.140424 35 H 2.855151 2.270677 6.239526 3.366143 4.147964 36 H 2.465364 7.207568 10.669901 6.086723 6.830331 37 H 4.452787 8.697856 11.430800 6.624377 7.255564 38 H 6.804053 10.777546 12.752702 8.022201 8.739142 39 H 7.145367 9.728912 9.840268 5.802459 7.364869 40 H 4.940676 7.351445 8.053697 3.630905 5.533335 41 H 6.616550 4.527141 2.594881 2.261530 3.733200 42 H 8.889979 4.520053 2.593335 6.000437 6.089442 43 H 7.344659 2.558545 4.520396 5.773763 5.439215 44 H 4.165741 2.311729 6.123303 3.369033 2.082121 45 H 3.516108 3.835440 6.770721 2.743312 2.042965 46 H 4.241973 4.673427 5.552038 2.586837 5.149155 47 H 3.507472 4.419734 6.634204 3.931050 5.969363 48 H 4.640332 3.520024 4.929470 3.328007 5.260932 6 7 8 9 10 6 N 0.000000 7 N 2.273545 0.000000 8 N 4.398564 6.379853 0.000000 9 N 9.039130 11.098367 7.632488 0.000000 10 C 1.324960 1.364617 5.679638 9.774177 0.000000 11 C 2.218022 1.321908 5.631588 11.216117 2.093314 12 C 2.437577 3.611316 3.355073 9.982043 3.476926 13 C 3.307937 4.370127 2.976726 9.999763 4.270441 14 C 4.619101 5.880804 2.483920 10.054211 5.719172 15 C 5.734337 6.877963 3.188199 10.378926 6.743460 16 C 4.700522 6.415394 1.304181 8.896240 5.964233 17 C 5.992182 8.029801 2.312603 7.767765 7.315841 18 C 5.184381 7.321500 1.385050 6.863406 6.487064 19 C 8.119580 10.242660 6.502017 1.147266 8.942744 20 C 5.537377 7.781228 2.467478 5.391180 6.750229 21 C 6.451309 8.722601 3.742728 4.826475 7.626765 22 C 7.158393 9.418290 4.888351 3.501666 8.217294 23 C 7.068827 9.266613 5.102009 2.579611 8.018434 24 C 6.237285 8.378628 4.255739 3.505562 7.179985 25 C 5.419113 7.596318 2.871872 4.830614 6.504359 26 C 4.050180 4.313264 4.446422 11.352441 4.642127 27 C 4.410272 4.341418 5.230059 11.551650 4.722150 28 C 5.494936 4.907475 6.583831 12.877218 5.570043 29 C 6.192514 5.414169 7.245356 13.951249 6.271754 30 C 5.942434 5.387304 6.706501 13.796605 6.211253 31 C 4.939981 4.859962 5.367977 12.561230 5.448345 32 H 2.102962 2.154287 6.294933 9.447239 1.081130 33 H 3.245742 2.150468 6.128679 12.170773 3.153682 34 H 3.130056 4.859836 1.996485 8.149665 4.224420 35 H 5.116186 6.154708 3.325958 10.949903 6.166443 36 H 6.856780 8.924851 3.354243 7.720892 8.169429 37 H 6.835525 9.075614 4.084595 5.630308 8.045686 38 H 7.992550 10.240107 5.848369 3.482042 9.024042 39 H 6.487153 8.494832 4.894065 3.489646 7.294877 40 H 5.008718 7.063358 2.519634 5.645910 6.061665 41 H 4.187119 4.363278 4.992774 10.764820 4.490033 42 H 7.134605 6.129215 8.321120 14.957103 7.089624 43 H 6.737718 6.087422 7.454379 14.693998 6.993268 44 H 3.269825 3.999715 4.068828 10.910868 4.142217 45 H 2.508635 4.204716 2.735162 9.147570 3.751337 46 H 5.600262 6.858337 3.003179 9.650950 6.582242 47 H 6.636621 7.883499 3.488357 10.567460 7.713184 48 H 6.083497 6.880767 4.191952 11.336822 6.946161 11 12 13 14 15 11 C 0.000000 12 C 2.537193 0.000000 13 C 3.344891 1.560971 0.000000 14 C 4.789483 2.564374 1.573160 0.000000 15 C 5.857534 3.936751 2.566790 1.540580 0.000000 16 C 5.448148 2.972867 2.529483 1.507702 2.492948 17 C 7.216111 4.777075 4.830038 3.932153 4.709341 18 C 6.645885 4.362421 4.279843 3.685050 4.377071 19 C 10.272966 8.920259 8.930924 8.938403 9.293458 20 C 7.328505 5.325775 5.285047 4.945208 5.505662 21 C 8.330687 6.373224 6.535422 6.164659 6.803629 22 C 9.189741 7.445820 7.598768 7.361926 7.917640 23 C 9.164009 7.631524 7.630431 7.559594 7.963418 24 C 8.258026 6.778956 6.590175 6.605414 6.891313 25 C 7.297159 5.584841 5.335778 5.242013 5.580592 26 C 3.241882 2.518975 1.528212 2.548722 3.021471 27 C 3.590806 3.579274 2.542373 3.646380 3.701041 28 C 4.243813 4.714394 3.818039 4.797914 4.712185 29 C 4.588168 5.071381 4.360212 5.149774 5.160268 30 C 4.314287 4.386235 3.855336 4.439854 4.695434 31 C 3.651320 3.108826 2.564263 3.133294 3.654467 32 H 3.135984 4.463333 5.198613 6.620300 7.587360 33 H 1.080764 2.873538 3.532002 4.857310 5.869249 34 H 4.256447 2.625937 1.934707 2.544430 3.139724 35 H 4.939444 2.773627 2.175152 1.092675 2.162324 36 H 8.140085 5.734421 5.889003 4.970001 5.711542 37 H 8.598064 6.534865 6.831590 6.334574 7.086019 38 H 10.035661 8.309715 8.562582 8.295644 8.899391 39 H 8.484265 7.230748 6.926649 7.077604 7.227956 40 H 6.733391 5.094725 4.613863 4.611699 4.801929 41 H 3.853337 3.821293 2.738297 3.893922 3.850230 42 H 5.413215 6.116037 5.443409 6.202720 6.130399 43 H 4.988266 5.062541 4.699956 5.107924 5.407654 44 H 2.768546 1.091125 2.192318 2.839027 4.258344 45 H 3.325714 1.090239 2.185689 2.752290 4.192821 46 H 5.995828 4.216602 2.774644 2.168103 1.091670 47 H 6.827357 4.737679 3.522098 2.180214 1.093277 48 H 5.831627 4.259205 2.827166 2.177570 1.092652 16 17 18 19 20 16 C 0.000000 17 C 2.446471 0.000000 18 C 2.239220 1.373341 0.000000 19 C 7.758282 6.634282 5.716159 0.000000 20 C 3.605338 2.543265 1.472351 4.243925 0.000000 21 C 4.739139 3.042158 2.509563 3.727704 1.405681 22 C 5.995356 4.422692 3.783423 2.459037 2.430251 23 C 6.342847 5.226803 4.283831 1.432348 2.811582 24 C 5.549768 4.956968 3.771723 2.460620 2.429738 25 C 4.163348 3.773362 2.491598 3.730138 1.405295 26 C 3.876324 6.263294 5.776098 10.311508 6.779850 27 C 4.903893 7.279237 6.601074 10.575096 7.415986 28 C 6.160798 8.572849 7.957438 11.920509 8.801766 29 C 6.601516 9.015488 8.588460 12.955263 9.583346 30 C 5.881556 8.223067 7.978208 12.750548 9.107566 31 C 4.530075 6.852996 6.613990 11.494963 7.765902 32 H 6.745553 7.909026 6.991097 8.710253 7.038975 33 H 5.728476 7.641507 7.202034 11.198914 8.034319 34 H 2.514099 4.260677 3.236101 7.105667 3.817874 35 H 2.123357 4.278887 4.344442 9.820715 5.712658 36 H 3.506003 1.079798 2.212302 6.626896 2.942328 37 H 4.849268 2.754691 2.734960 4.592772 2.164021 38 H 6.886081 5.087901 4.658302 2.677161 3.413828 39 H 6.188625 5.895679 4.641084 2.680370 3.412959 40 H 3.777474 4.040272 2.689261 4.604215 2.152914 41 H 4.935992 7.197798 6.344070 9.831301 6.973327 42 H 7.667929 10.084251 9.667479 13.976602 10.656691 43 H 6.515459 8.766335 8.664511 13.630007 9.868775 44 H 3.388617 5.127994 4.985429 9.833812 6.089821 45 H 2.559935 3.909646 3.503230 8.071532 4.429008 46 H 2.772463 4.833026 4.217943 8.602180 5.111347 47 H 2.707225 4.530707 4.432370 9.473651 5.616852 48 H 3.445030 5.740493 5.429978 10.267262 6.549866 21 22 23 24 25 21 C 0.000000 22 C 1.387771 0.000000 23 C 2.418514 1.405640 0.000000 24 C 2.792204 2.428797 1.404589 0.000000 25 C 2.418266 2.793794 2.419431 1.388826 0.000000 26 C 8.053350 9.093343 9.050141 7.937556 6.727982 27 C 8.746809 9.654056 9.412531 8.188546 7.105017 28 C 10.133287 11.042535 10.780875 9.538509 8.477838 29 C 10.876570 11.885730 11.752850 10.567077 9.424979 30 C 10.335494 11.444042 11.473721 10.382101 9.151650 31 C 8.971689 10.103019 10.190310 9.147399 7.885557 32 H 7.822324 8.240481 7.932035 7.148611 6.671298 33 H 9.067426 10.011329 10.040409 9.114343 8.072725 34 H 5.147805 6.026758 5.858895 4.728924 3.550941 35 H 6.821902 8.091188 8.418652 7.551309 6.174585 36 H 2.940345 4.265114 5.291308 5.297078 4.296830 37 H 1.084982 2.135859 3.396180 3.876891 3.406208 38 H 2.150605 1.084546 2.158891 3.410358 3.878298 39 H 3.876750 3.410647 2.158089 1.084560 2.150667 40 H 3.399155 3.877305 3.402187 2.146225 1.083529 41 H 8.322355 9.114659 8.740171 7.463432 6.482028 42 H 11.955574 12.954034 12.793783 11.588943 10.468418 43 H 11.048289 12.209402 12.324438 11.280782 10.017629 44 H 7.056305 8.207379 8.516715 7.734096 6.503560 45 H 5.377563 6.471110 6.762939 6.033498 4.846292 46 H 6.473942 7.459198 7.335303 6.168512 4.938280 47 H 6.824405 7.978901 8.128959 7.151109 5.837902 48 H 7.862591 8.963327 8.959965 7.836911 6.554740 26 27 28 29 30 26 C 0.000000 27 C 1.398010 0.000000 28 C 2.413123 1.389587 0.000000 29 C 2.832461 2.435900 1.389671 0.000000 30 C 2.450536 2.795533 2.389653 1.394597 0.000000 31 C 1.398309 2.385171 2.727747 2.398770 1.387520 32 H 5.618281 5.564905 6.386278 7.176870 7.219108 33 H 3.041470 3.468239 3.850649 3.888490 3.501288 34 H 3.210607 3.628398 5.017573 5.901154 5.656714 35 H 2.761453 4.046424 5.003638 5.056344 4.097712 36 H 7.316333 8.353861 9.642044 10.053347 9.215938 37 H 8.356253 9.188641 10.558886 11.186975 10.522233 38 H 10.071162 10.676187 12.065096 12.877675 12.390167 39 H 8.159037 8.226022 9.525737 10.648826 10.605296 40 H 5.909216 6.172074 7.525726 8.523820 8.342112 41 H 2.150465 1.081448 2.148969 3.409423 3.876815 42 H 3.915781 3.409222 2.147433 1.083647 2.170204 43 H 3.415508 3.878819 3.388978 2.170866 1.083973 44 H 2.732475 3.971846 4.900567 4.952200 4.022501 45 H 3.465904 4.491301 5.710437 6.128058 5.423148 46 H 3.343336 3.696303 4.801899 5.514253 5.284641 47 H 4.029784 4.761208 5.692611 6.024049 5.464057 48 H 2.683892 3.214001 3.976692 4.306338 3.920944 31 32 33 34 35 31 C 0.000000 32 H 6.490621 0.000000 33 H 3.049023 4.167468 0.000000 34 H 4.450468 4.851863 4.839410 0.000000 35 H 2.822293 7.141933 4.807763 3.539773 0.000000 36 H 7.849237 8.711820 8.574473 5.297355 5.226036 37 H 9.138654 8.310202 9.271867 5.686358 6.839633 38 H 11.035401 9.004920 10.862651 7.051859 8.963234 39 H 9.444947 7.169837 9.363257 5.000715 8.085541 40 H 7.131821 6.297881 7.466778 2.756877 5.626708 41 H 3.373424 5.189286 4.012291 3.191363 4.535075 42 H 3.394554 7.950335 4.650531 6.953925 6.065271 43 H 2.135921 8.020731 4.054282 6.574223 4.563684 44 H 2.790742 5.177196 2.742967 3.623772 2.606956 45 H 4.101038 4.598897 3.821866 2.526110 3.061519 46 H 4.282371 7.317620 6.161002 2.700241 3.063319 47 H 4.465050 8.551837 6.812301 3.960542 2.527891 48 H 3.114455 7.833985 5.678276 3.792265 2.481127 36 37 38 39 40 36 H 0.000000 37 H 2.321440 0.000000 38 H 4.728161 2.462161 0.000000 39 H 6.311139 4.961385 4.304720 0.000000 40 H 4.765740 4.301817 4.961818 2.477401 0.000000 41 H 8.273483 8.875400 10.158880 7.396981 5.503278 42 H 11.118103 12.270561 13.950337 11.630710 9.548341 43 H 9.709055 11.150108 13.123009 11.558106 9.251773 44 H 6.019027 7.075241 9.016558 8.244614 6.060792 45 H 4.815305 5.491993 7.294761 6.599736 4.530585 46 H 5.846513 6.913412 8.486725 6.389918 4.053310 47 H 5.426611 7.016911 8.912552 7.563209 5.171702 48 H 6.740973 8.147348 9.955666 8.096846 5.711054 41 42 43 44 45 41 H 0.000000 42 H 4.290657 0.000000 43 H 4.960193 2.535917 0.000000 44 H 4.460965 5.948803 4.496971 0.000000 45 H 4.572809 7.183454 6.066453 1.774974 0.000000 46 H 3.534362 6.477400 6.118757 4.773016 4.395237 47 H 4.928584 6.946525 6.045181 4.953845 4.848838 48 H 3.564285 5.210227 4.622993 4.450707 4.752542 46 47 48 46 H 0.000000 47 H 1.778641 0.000000 48 H 1.773165 1.774376 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320846 0.0727682 0.0651050 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8813771104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8227358349 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000555 0.000227 -0.000343 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120083 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004429 -0.000008276 -0.000026476 2 9 0.000007963 0.000013003 0.000001506 3 9 0.000005484 -0.000000448 -0.000003288 4 8 0.000028958 0.000056699 0.000032164 5 7 -0.000036264 0.000069606 0.000033143 6 7 0.000014625 -0.000021588 -0.000028349 7 7 0.000006681 -0.000000861 -0.000003782 8 7 -0.000002717 0.000014751 0.000004546 9 7 0.027139163 -0.015857366 0.024746755 10 6 -0.000001603 -0.000001637 -0.000002295 11 6 -0.000000191 -0.000008597 -0.000001641 12 6 0.000002718 -0.000025591 -0.000011558 13 6 -0.000003261 -0.000052958 -0.000004568 14 6 -0.000019569 -0.000003007 0.000009901 15 6 -0.000006765 0.000001359 0.000001119 16 6 -0.000029638 0.000017597 0.000001764 17 6 0.000021877 -0.000021592 -0.000011286 18 6 -0.000039173 -0.000001438 -0.000008156 19 6 -0.026547214 0.015520627 -0.024208843 20 6 0.000079645 -0.000032316 0.000070298 21 6 -0.000063024 0.000035516 -0.000129059 22 6 0.000403279 -0.000163825 -0.000155592 23 6 -0.000768622 0.000436369 -0.000702539 24 6 -0.000079395 -0.000040758 0.000458446 25 6 -0.000106308 0.000094072 -0.000036369 26 6 0.000020558 0.000016576 0.000007926 27 6 -0.000006240 -0.000009995 -0.000004718 28 6 -0.000009245 -0.000006486 -0.000000025 29 6 0.000011721 0.000018397 0.000007520 30 6 -0.000004806 -0.000007719 -0.000003069 31 6 -0.000001129 -0.000001030 0.000000607 32 1 0.000000149 -0.000000284 -0.000000371 33 1 -0.000003680 0.000006906 0.000006217 34 1 -0.000034598 -0.000056130 -0.000014735 35 1 0.000017694 0.000014900 -0.000019991 36 1 0.000008164 0.000025178 0.000006374 37 1 -0.000014528 -0.000004256 -0.000011133 38 1 -0.000007604 0.000002367 0.000017984 39 1 0.000015962 -0.000002474 -0.000010372 40 1 -0.000014932 -0.000004538 -0.000006313 41 1 0.000006431 0.000012226 0.000006331 42 1 -0.000007428 -0.000014063 -0.000006263 43 1 0.000000858 0.000001146 0.000000166 44 1 -0.000011596 -0.000017648 -0.000006117 45 1 0.000025889 0.000009463 0.000005677 46 1 0.000005077 0.000004227 -0.000006215 47 1 0.000005790 -0.000004514 0.000007710 48 1 -0.000004728 -0.000001589 -0.000003035 ------------------------------------------------------------------- Cartesian Forces: Max 0.027139163 RMS 0.004665105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004983 RMS 0.002481848 Search for a local minimum. Step number 128 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311952 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31660 -0.00002 0.00000 -0.00002 -0.00002 3.31658 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58092 -0.00000 0.00000 -0.00000 -0.00000 2.58092 R4 2.54677 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66331 -0.00000 0.00000 -0.00000 -0.00000 2.66331 R6 1.84280 0.00001 0.00000 0.00002 0.00002 1.84281 R7 2.57168 -0.00000 0.00000 -0.00000 -0.00000 2.57167 R8 2.55914 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R9 2.73523 0.00001 0.00000 0.00001 0.00001 2.73524 R10 2.50381 0.00000 0.00000 0.00000 0.00000 2.50381 R11 2.57875 -0.00000 0.00000 -0.00000 -0.00000 2.57875 R12 2.49804 0.00000 0.00000 0.00000 0.00000 2.49805 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61736 0.00000 0.00000 0.00001 0.00001 2.61737 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94981 -0.00000 0.00000 -0.00000 -0.00000 2.94981 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97284 -0.00000 0.00000 -0.00001 -0.00001 2.97284 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91128 -0.00000 0.00000 -0.00000 -0.00000 2.91127 R24 2.84914 -0.00000 0.00000 -0.00000 -0.00000 2.84914 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06486 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06482 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59522 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78234 0.00005 0.00000 0.00007 0.00007 2.78241 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65635 -0.00012 0.00000 -0.00014 -0.00014 2.65621 R34 2.65562 -0.00011 0.00000 -0.00014 -0.00014 2.65548 R35 2.62251 0.00012 0.00000 0.00015 0.00015 2.62266 R36 2.05032 0.00001 0.00000 0.00001 0.00001 2.05033 R37 2.65627 -0.00034 0.00000 -0.00042 -0.00042 2.65585 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65429 -0.00034 0.00000 -0.00043 -0.00043 2.65386 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04757 0.00000 0.00000 0.00000 0.00000 2.04758 R43 2.64186 -0.00000 0.00000 -0.00000 -0.00000 2.64185 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63541 0.00000 0.00000 0.00000 0.00000 2.63541 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86834 -0.00001 0.00000 -0.00001 -0.00001 1.86833 A3 1.91209 -0.00000 0.00000 -0.00000 -0.00000 1.91208 A4 2.10174 0.00001 0.00000 0.00001 0.00001 2.10175 A5 2.26508 -0.00000 0.00000 -0.00001 -0.00001 2.26507 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.96719 0.00001 0.00000 0.00002 0.00002 1.96721 A9 2.01418 0.00000 0.00000 0.00000 0.00000 2.01418 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14792 -0.00000 0.00000 -0.00000 -0.00000 2.14792 A12 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14234 A14 2.21194 -0.00000 0.00000 -0.00000 -0.00000 2.21194 A15 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A16 1.90955 -0.00001 0.00000 -0.00001 -0.00001 1.90954 A17 1.85669 0.00000 0.00000 0.00000 0.00000 1.85669 A18 1.92424 -0.00000 0.00000 -0.00000 -0.00000 1.92424 A19 1.91607 -0.00000 0.00000 -0.00000 -0.00000 1.91607 A20 1.90097 0.00000 0.00000 0.00001 0.00001 1.90098 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92484 A23 1.86760 0.00000 0.00000 0.00000 0.00000 1.86760 A24 1.91657 0.00000 0.00000 0.00000 0.00000 1.91657 A25 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A26 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A27 1.93801 0.00000 0.00000 0.00000 0.00000 1.93801 A28 1.92611 -0.00001 0.00000 -0.00001 -0.00001 1.92611 A29 1.88500 -0.00000 0.00000 -0.00000 -0.00000 1.88500 A30 1.91514 0.00000 0.00000 0.00000 0.00000 1.91515 A31 1.90625 -0.00000 0.00000 -0.00000 -0.00000 1.90625 A32 1.89242 0.00001 0.00000 0.00001 0.00001 1.89243 A33 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A34 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92717 0.00000 0.00000 0.00000 0.00000 1.92717 A36 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A37 1.89435 -0.00000 0.00000 -0.00000 -0.00000 1.89435 A38 1.89420 0.00000 0.00000 0.00000 0.00000 1.89421 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13896 0.00001 0.00000 0.00001 0.00001 2.13897 A41 2.16320 -0.00001 0.00000 -0.00001 -0.00001 2.16319 A42 1.93154 0.00001 0.00000 0.00002 0.00002 1.93155 A43 2.11031 -0.00001 0.00000 -0.00001 -0.00001 2.11031 A44 2.24101 -0.00001 0.00000 -0.00001 -0.00001 2.24100 A45 1.98863 -0.00002 0.00000 -0.00002 -0.00002 1.98861 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21055 0.00001 0.00000 0.00001 0.00001 2.21057 A48 2.11813 0.00004 0.00000 0.00004 0.00004 2.11817 A49 2.09336 0.00004 0.00000 0.00005 0.00005 2.09341 A50 2.07169 -0.00007 0.00000 -0.00009 -0.00009 2.07160 A51 2.11030 -0.00002 0.00000 -0.00003 -0.00003 2.11027 A52 2.09618 -0.00000 0.00000 -0.00000 -0.00000 2.09618 A53 2.07650 0.00003 0.00000 0.00003 0.00003 2.07653 A54 2.09344 0.00007 0.00000 0.00009 0.00009 2.09352 A55 2.10126 -0.00004 0.00000 -0.00005 -0.00005 2.10121 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09613 0.00001 0.00000 0.00001 0.00001 2.09614 A58 2.09965 0.00001 0.00000 0.00001 0.00001 2.09966 A59 2.08740 -0.00002 0.00000 -0.00002 -0.00002 2.08737 A60 2.09475 0.00007 0.00000 0.00009 0.00009 2.09484 A61 2.08866 -0.00003 0.00000 -0.00004 -0.00004 2.08862 A62 2.09977 -0.00004 0.00000 -0.00005 -0.00005 2.09972 A63 2.10872 -0.00002 0.00000 -0.00003 -0.00003 2.10869 A64 2.08060 -0.00000 0.00000 -0.00000 -0.00000 2.08060 A65 2.09385 0.00002 0.00000 0.00003 0.00003 2.09388 A66 2.10452 -0.00000 0.00000 -0.00001 -0.00001 2.10451 A67 2.13482 0.00001 0.00000 0.00001 0.00001 2.13483 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A71 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09442 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07831 -0.00000 0.00000 -0.00000 -0.00000 2.07831 A81 2.08227 0.00000 0.00000 0.00000 0.00000 2.08228 A82 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05065 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13965 0.00001 0.00000 0.00001 0.00001 3.13965 A85 3.14459 -0.00001 0.00000 -0.00001 -0.00001 3.14458 D1 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D2 3.13325 -0.00000 0.00000 -0.00000 -0.00000 3.13325 D3 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D4 -3.10858 -0.00002 0.00000 -0.00002 -0.00002 -3.10860 D5 1.16227 0.00004 0.00000 0.00005 0.00005 1.16232 D6 -0.95332 0.00004 0.00000 0.00005 0.00005 -0.95327 D7 -3.05224 0.00004 0.00000 0.00005 0.00005 -3.05219 D8 0.01082 0.00000 0.00000 0.00000 0.00000 0.01082 D9 3.06250 -0.00002 0.00000 -0.00002 -0.00002 3.06248 D10 -0.01319 -0.00000 0.00000 -0.00000 -0.00000 -0.01319 D11 3.12852 -0.00000 0.00000 -0.00000 -0.00000 3.12852 D12 -3.05386 0.00002 0.00000 0.00002 0.00002 -3.05384 D13 0.08785 0.00002 0.00000 0.00002 0.00002 0.08787 D14 -1.59043 0.00003 0.00000 0.00003 0.00003 -1.59039 D15 2.55385 0.00003 0.00000 0.00004 0.00004 2.55389 D16 0.50297 0.00003 0.00000 0.00003 0.00003 0.50301 D17 1.44085 0.00001 0.00000 0.00001 0.00001 1.44086 D18 -0.69806 0.00001 0.00000 0.00001 0.00001 -0.69805 D19 -2.74894 0.00001 0.00000 0.00001 0.00001 -2.74893 D20 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D21 3.12879 0.00000 0.00000 0.00000 0.00000 3.12879 D22 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D23 -3.13620 -0.00000 0.00000 -0.00000 -0.00000 -3.13621 D24 0.00906 0.00000 0.00000 0.00000 0.00000 0.00906 D25 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D26 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D27 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14041 D28 0.01298 -0.00000 0.00000 -0.00000 -0.00000 0.01298 D29 -3.13919 0.00000 0.00000 0.00000 0.00000 -3.13918 D30 0.90044 0.00003 0.00000 0.00003 0.00003 0.90047 D31 3.02099 0.00002 0.00000 0.00003 0.00003 3.02102 D32 -1.14391 0.00002 0.00000 0.00003 0.00003 -1.14388 D33 3.03097 0.00002 0.00000 0.00002 0.00002 3.03099 D34 -1.13167 0.00002 0.00000 0.00002 0.00002 -1.13164 D35 0.98662 0.00002 0.00000 0.00002 0.00002 0.98664 D36 -1.15788 0.00002 0.00000 0.00003 0.00003 -1.15785 D37 0.96267 0.00002 0.00000 0.00003 0.00003 0.96269 D38 3.08095 0.00002 0.00000 0.00003 0.00003 3.08098 D39 -1.01859 0.00000 0.00000 0.00001 0.00001 -1.01858 D40 1.10907 0.00001 0.00000 0.00001 0.00001 1.10908 D41 -3.10822 0.00001 0.00000 0.00001 0.00001 -3.10822 D42 -3.13529 0.00001 0.00000 0.00001 0.00001 -3.13528 D43 -1.00762 0.00001 0.00000 0.00001 0.00001 -1.00762 D44 1.05827 0.00001 0.00000 0.00001 0.00001 1.05828 D45 1.04298 0.00001 0.00000 0.00001 0.00001 1.04298 D46 -3.11255 0.00001 0.00000 0.00001 0.00001 -3.11254 D47 -1.04666 0.00001 0.00000 0.00001 0.00001 -1.04665 D48 -0.03571 0.00001 0.00000 0.00001 0.00001 -0.03569 D49 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D50 2.04049 0.00001 0.00000 0.00001 0.00001 2.04051 D51 -1.06419 0.00000 0.00000 0.00000 0.00000 -1.06419 D52 -2.13196 0.00001 0.00000 0.00001 0.00001 -2.13195 D53 1.04654 0.00000 0.00000 0.00000 0.00000 1.04654 D54 0.99884 -0.00001 0.00000 -0.00001 -0.00001 0.99883 D55 3.09780 -0.00001 0.00000 -0.00001 -0.00001 3.09779 D56 -1.08856 -0.00000 0.00000 -0.00001 -0.00001 -1.08856 D57 -1.13521 -0.00000 0.00000 -0.00000 -0.00000 -1.13521 D58 0.96376 -0.00000 0.00000 -0.00000 -0.00000 0.96376 D59 3.06058 0.00000 0.00000 0.00000 0.00000 3.06058 D60 3.07575 -0.00001 0.00000 -0.00001 -0.00001 3.07574 D61 -1.10847 -0.00001 0.00000 -0.00001 -0.00001 -1.10848 D62 0.98836 -0.00001 0.00000 -0.00001 -0.00001 0.98835 D63 2.35354 0.00001 0.00000 0.00002 0.00002 2.35356 D64 -0.79668 0.00001 0.00000 0.00001 0.00001 -0.79667 D65 -1.78854 0.00001 0.00000 0.00001 0.00001 -1.78852 D66 1.34442 0.00001 0.00000 0.00001 0.00001 1.34443 D67 0.29220 0.00001 0.00000 0.00002 0.00002 0.29222 D68 -2.85802 0.00001 0.00000 0.00002 0.00002 -2.85800 D69 -0.01310 0.00000 0.00000 0.00000 0.00000 -0.01309 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10070 0.00002 0.00000 0.00002 0.00002 3.10072 D72 -0.02941 0.00001 0.00000 0.00002 0.00002 -0.02939 D73 2.87526 0.00002 0.00000 0.00002 0.00002 2.87528 D74 -0.26674 0.00001 0.00000 0.00002 0.00002 -0.26673 D75 -0.27838 0.00002 0.00000 0.00003 0.00003 -0.27835 D76 2.86280 0.00002 0.00000 0.00002 0.00002 2.86282 D77 3.12880 -0.00000 0.00000 -0.00000 -0.00000 3.12880 D78 -0.03431 0.00000 0.00000 0.00000 0.00000 -0.03431 D79 -0.01239 0.00000 0.00000 0.00000 0.00000 -0.01238 D80 3.10769 0.00001 0.00000 0.00001 0.00001 3.10770 D81 -3.13217 0.00000 0.00000 0.00001 0.00001 -3.13217 D82 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D83 0.00902 0.00000 0.00000 0.00000 0.00000 0.00902 D84 -3.13860 -0.00001 0.00000 -0.00001 -0.00001 -3.13861 D85 0.00670 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D86 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D87 -3.11362 -0.00001 0.00000 -0.00001 -0.00001 -3.11363 D88 0.01779 -0.00000 0.00000 -0.00001 -0.00001 0.01779 D89 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D90 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D91 0.00983 -0.00000 0.00000 -0.00001 -0.00001 0.00983 D92 -3.12898 -0.00000 0.00000 -0.00000 -0.00000 -3.12898 D93 3.13856 0.00001 0.00000 0.00001 0.00001 3.13857 D94 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00092 D95 -0.00582 0.00000 0.00000 0.00000 0.00000 -0.00582 D96 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D97 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 D98 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D99 3.13945 -0.00000 0.00000 -0.00000 -0.00000 3.13945 D100 0.00393 0.00001 0.00000 0.00001 0.00001 0.00394 D101 -3.10739 -0.00002 0.00000 -0.00002 -0.00002 -3.10741 D102 0.02185 -0.00001 0.00000 -0.00002 -0.00002 0.02183 D103 -0.00083 -0.00001 0.00000 -0.00001 -0.00001 -0.00084 D104 3.12841 -0.00001 0.00000 -0.00001 -0.00001 3.12840 D105 -0.02700 0.00002 0.00000 0.00002 0.00002 -0.02698 D106 3.10474 0.00002 0.00000 0.00002 0.00002 3.10476 D107 -3.13291 0.00001 0.00000 0.00001 0.00001 -3.13290 D108 -0.00117 0.00001 0.00000 0.00001 0.00001 -0.00116 D109 -3.14127 0.00000 0.00000 0.00001 0.00001 -3.14126 D110 0.00230 0.00000 0.00000 0.00001 0.00001 0.00230 D111 0.01275 0.00000 0.00000 0.00000 0.00000 0.01275 D112 -3.12687 0.00000 0.00000 0.00000 0.00000 -3.12687 D113 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D114 -0.00200 0.00001 0.00000 0.00001 0.00001 -0.00199 D115 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 D116 3.13762 0.00001 0.00000 0.00001 0.00001 3.13763 D117 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D119 -3.13957 -0.00001 0.00000 -0.00001 -0.00001 -3.13958 D120 0.00208 -0.00001 0.00000 -0.00001 -0.00001 0.00207 D121 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D122 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D123 -0.00800 -0.00000 0.00000 -0.00001 -0.00001 -0.00800 D124 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032635 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.395784D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012391 7.924100 6.659104 2 9 0 -2.052307 10.790673 2.833120 3 9 0 2.376927 9.530723 -0.064809 4 8 0 1.079776 8.397153 4.426830 5 7 0 1.116357 11.145921 5.106845 6 7 0 2.109164 10.852474 5.990131 7 7 0 2.786159 12.453103 4.524296 8 7 0 -0.512224 7.354669 6.481120 9 7 0 3.797960 4.318580 12.037040 10 6 0 3.080141 11.664443 5.598432 11 6 0 1.546442 12.093112 4.239770 12 6 0 -0.121822 10.396403 5.120350 13 6 0 -0.070862 9.166269 4.160765 14 6 0 -1.365789 8.292207 4.345168 15 6 0 -1.340613 7.063464 3.416219 16 6 0 -1.496222 7.843879 5.778748 17 6 0 -2.217642 7.248938 8.039451 18 6 0 -0.891097 7.017279 7.769915 19 6 0 3.001851 4.783941 11.310899 20 6 0 0.107945 6.453221 8.692777 21 6 0 -0.128113 6.390256 10.076987 22 6 0 0.813915 5.842859 10.936679 23 6 0 2.026820 5.349470 10.426164 24 6 0 2.277332 5.417587 9.046007 25 6 0 1.326713 5.963622 8.193234 26 6 0 0.043326 9.657013 2.718001 27 6 0 1.171280 9.352374 1.950313 28 6 0 1.279296 9.839789 0.653505 29 6 0 0.299142 10.635047 0.072088 30 6 0 -0.831135 10.947223 0.827019 31 6 0 -0.936046 10.456548 2.120636 32 1 0 4.032595 11.694323 6.109098 33 1 0 0.929892 12.475709 3.438810 34 1 0 0.969178 8.015972 5.317578 35 1 0 -2.230265 8.912851 4.097338 36 1 0 -2.763724 7.041437 8.947580 37 1 0 -1.047795 6.790298 10.490927 38 1 0 0.624386 5.801471 12.003747 39 1 0 3.214411 5.040343 8.651206 40 1 0 1.518575 6.010602 7.127860 41 1 0 1.961245 8.747282 2.373809 42 1 0 0.425738 10.996907 -0.941481 43 1 0 -1.630379 11.562956 0.430688 44 1 0 -0.947417 11.055123 4.846427 45 1 0 -0.265210 10.058013 6.146776 46 1 0 -0.443851 6.472276 3.611308 47 1 0 -2.221921 6.438083 3.581895 48 1 0 -1.329105 7.377022 2.369586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876182 0.000000 3 F 8.765671 5.440918 0.000000 4 O 4.685366 4.251916 4.810655 0.000000 5 N 5.462252 3.916178 5.562725 2.831870 0.000000 6 N 5.937442 5.223827 6.203308 3.087419 1.360872 7 N 7.661100 5.388367 5.455975 4.401361 2.199165 8 N 2.570363 5.242698 7.478743 2.800240 4.349081 9 N 9.396960 12.681709 13.252944 9.051993 10.091144 10 C 7.227319 5.895120 6.092583 4.006157 2.089730 11 C 6.634515 4.077500 5.077888 3.729998 1.354239 12 C 4.103100 3.018881 5.820569 2.433476 1.447427 13 C 4.054291 2.885733 4.896935 1.409360 2.494710 14 C 2.863756 2.999988 5.915213 2.449178 3.858094 15 C 3.748578 3.839088 5.659066 2.942506 5.055825 16 C 1.755059 4.203516 7.210679 2.961344 4.263860 17 C 1.729979 6.298976 9.591436 5.024181 5.907809 18 C 2.560492 6.321302 8.853264 4.118812 5.307307 19 C 8.226233 11.554137 12.342172 8.008750 9.084061 20 C 4.004474 7.603668 9.555869 4.787655 5.991431 21 C 4.727966 8.691364 10.908428 6.116446 6.990521 22 C 6.104902 9.917850 11.707950 6.998088 7.886755 23 C 6.798023 10.193149 11.298937 6.795387 7.919782 24 C 6.321478 9.285246 9.996738 5.625722 7.048310 25 C 5.002485 7.965489 9.056624 4.490974 6.035418 26 C 5.279458 2.385396 3.633962 2.362535 3.012443 27 C 6.458775 3.638621 2.355019 2.655928 3.630911 28 C 7.625985 4.093223 1.347699 4.044624 4.643787 29 C 7.855206 3.629990 2.357003 4.957957 5.126169 30 C 6.921731 2.353765 3.618493 4.807606 4.706284 31 C 5.596623 1.365764 4.075428 3.690959 3.688500 32 H 8.009302 6.969551 6.748299 4.735029 3.132045 33 H 6.828545 3.478464 4.800229 4.199198 2.141365 34 H 4.202502 4.795922 5.765963 0.975174 3.140486 35 H 2.855170 2.270711 6.239508 3.366138 4.147961 36 H 2.465371 7.207600 10.669864 6.086677 6.830305 37 H 4.452866 8.697934 11.430758 6.624335 7.255574 38 H 6.804184 10.777626 12.752599 8.022133 8.739133 39 H 7.145459 9.729066 9.840418 5.802603 7.364945 40 H 4.940735 7.351535 8.053727 3.630942 5.533334 41 H 6.616527 4.527142 2.594885 2.261520 3.733201 42 H 8.889980 4.520050 2.593336 6.000437 6.089450 43 H 7.344684 2.558539 4.520398 5.773768 5.439201 44 H 4.165719 2.311735 6.123341 3.369032 2.082120 45 H 3.516115 3.835469 6.770725 2.743293 2.042971 46 H 4.241962 4.673463 5.552002 2.586826 5.149159 47 H 3.507464 4.419782 6.634175 3.931040 5.969365 48 H 4.640334 3.520071 4.929441 3.328006 5.260938 6 7 8 9 10 6 N 0.000000 7 N 2.273545 0.000000 8 N 4.398567 6.379853 0.000000 9 N 9.061397 11.119151 7.659228 0.000000 10 C 1.324960 1.364617 5.679646 9.794521 0.000000 11 C 2.218018 1.321910 5.631572 11.238777 2.093312 12 C 2.437584 3.611322 3.355034 10.007258 3.476932 13 C 3.307927 4.370127 2.976700 10.025147 4.270431 14 C 4.619110 5.880801 2.483917 10.080621 5.719174 15 C 5.734333 6.877957 3.188204 10.404704 6.743450 16 C 4.700546 6.415402 1.304188 8.923134 5.964254 17 C 5.992198 8.029799 2.312580 7.794561 7.315857 18 C 5.184392 7.321505 1.385053 6.890470 6.487080 19 C 8.120010 10.243073 6.502625 1.173725 8.943138 20 C 5.537382 7.781237 2.467519 5.418209 6.750241 21 C 6.451294 8.722585 3.742712 4.852597 7.626756 22 C 7.158369 9.418266 4.888376 3.526861 8.217269 23 C 7.068821 9.266620 5.102053 2.606644 8.018439 24 C 6.237360 8.378739 4.255884 3.530780 7.180075 25 C 5.419111 7.596344 2.871939 4.856755 6.504373 26 C 4.050141 4.313230 4.446401 11.377197 4.642079 27 C 4.410221 4.341399 5.230030 11.574998 4.722095 28 C 5.494887 4.907450 6.583802 12.900088 5.569982 29 C 6.192470 5.414124 7.245335 13.974962 6.271690 30 C 5.942395 5.387239 6.706490 13.821432 6.211188 31 C 4.939945 4.859900 5.367970 12.586522 5.448287 32 H 2.102962 2.154286 6.294949 9.465576 1.081130 33 H 3.245737 2.150469 6.128654 12.194020 3.153679 34 H 3.130118 4.859923 1.996422 8.174587 4.224498 35 H 5.116195 6.154688 3.325961 10.976598 6.166438 36 H 6.856788 8.924840 3.354220 7.746896 8.169439 37 H 6.835556 9.075640 4.084594 5.655192 8.045723 38 H 7.992545 10.240101 5.848395 3.503090 9.024037 39 H 6.487200 8.494928 4.894199 3.510747 7.294941 40 H 5.008688 7.063366 2.519709 5.670854 6.061647 41 H 4.187063 4.363277 4.992737 10.787259 4.489983 42 H 7.134566 6.129177 8.321098 14.980452 7.089564 43 H 6.737683 6.087347 7.454373 14.719214 6.993202 44 H 3.269834 3.999714 4.068780 10.936385 4.142223 45 H 2.508657 4.204730 2.735118 9.173093 3.751357 46 H 5.600252 6.858339 3.003183 9.675967 6.582232 47 H 6.636622 7.883493 3.488366 10.593429 7.713179 48 H 6.083486 6.880754 4.191957 11.362241 6.946141 11 12 13 14 15 11 C 0.000000 12 C 2.537193 0.000000 13 C 3.344896 1.560971 0.000000 14 C 4.789476 2.564372 1.573158 0.000000 15 C 5.857532 3.936748 2.566788 1.540580 0.000000 16 C 5.448141 2.972851 2.529473 1.507701 2.492950 17 C 7.216088 4.777044 4.830013 3.932149 4.709337 18 C 6.645871 4.362391 4.279826 3.685061 4.377084 19 C 10.273415 8.920760 8.931449 8.938995 9.294040 20 C 7.328501 5.325759 5.285049 4.945248 5.505704 21 C 8.330655 6.373187 6.535382 6.164659 6.803616 22 C 9.189715 7.445807 7.598743 7.361959 7.917650 23 C 9.164003 7.631504 7.630429 7.559631 7.963461 24 C 8.258132 6.779036 6.590312 6.605578 6.891512 25 C 7.297178 5.584838 5.335819 5.242088 5.580694 26 C 3.241869 2.518977 1.528213 2.548720 3.021472 27 C 3.590822 3.579279 2.542370 3.646369 3.701026 28 C 4.243834 4.714408 3.818039 4.797901 4.712164 29 C 4.588168 5.071401 4.360217 5.149767 5.160253 30 C 4.314255 4.386253 3.855343 4.439857 4.695435 31 C 3.651276 3.108836 2.564272 3.133304 3.654480 32 H 3.135981 4.463340 5.198598 6.620302 7.587345 33 H 1.080764 2.873533 3.532014 4.857296 5.869249 34 H 4.256522 2.625953 1.934705 2.544398 3.139677 35 H 4.939419 2.773628 2.175147 1.092675 2.162322 36 H 8.140051 5.734382 5.888974 4.969994 5.711539 37 H 8.598074 6.534869 6.831588 6.334604 7.086032 38 H 10.035651 8.309716 8.562570 8.295686 8.899409 39 H 8.484365 7.230821 6.926784 7.077769 7.228163 40 H 6.733407 5.094727 4.613913 4.611795 4.802057 41 H 3.853369 3.821289 2.738288 3.893906 3.850211 42 H 5.413225 6.116062 5.443414 6.202711 6.130377 43 H 4.988222 5.062560 4.699965 5.107931 5.407660 44 H 2.768536 1.091125 2.192317 2.839014 4.258337 45 H 3.325716 1.090238 2.185685 2.752297 4.192821 46 H 5.995834 4.216596 2.774639 2.168102 1.091670 47 H 6.827351 4.737674 3.522094 2.180212 1.093277 48 H 5.831626 4.259213 2.827172 2.177574 1.092653 16 17 18 19 20 16 C 0.000000 17 C 2.446463 0.000000 18 C 2.239239 1.373331 0.000000 19 C 7.758903 6.634884 5.716765 0.000000 20 C 3.605392 2.543297 1.472386 4.244496 0.000000 21 C 4.739156 3.042206 2.509558 3.728198 1.405605 22 C 5.995421 4.422819 3.783480 2.459352 2.430232 23 C 6.342900 5.226838 4.283863 1.432922 2.811579 24 C 5.549917 4.956994 3.771785 2.460929 2.429722 25 C 4.163421 3.773346 2.491600 3.730626 1.405221 26 C 3.876317 6.263276 5.776087 10.312012 6.779853 27 C 4.903879 7.279206 6.601048 10.575544 7.415969 28 C 6.160784 8.572822 7.957415 11.920941 8.801750 29 C 6.601508 9.015476 8.588449 12.955731 9.583346 30 C 5.881556 8.223070 7.978212 12.751061 9.107583 31 C 4.530079 6.853001 6.613996 11.495496 7.765925 32 H 6.745581 7.909056 6.991123 8.710599 7.038993 33 H 5.728454 7.641466 7.202009 11.199379 8.034310 34 H 2.514059 4.260605 3.236042 7.106172 3.817837 35 H 2.123361 4.278905 4.344467 9.821324 5.712712 36 H 3.505991 1.079796 2.212286 6.627474 2.942347 37 H 4.849305 2.754747 2.734955 4.593196 2.163955 38 H 6.886148 5.088018 4.658348 2.677264 3.413797 39 H 6.188771 5.895705 4.641135 2.680465 3.412928 40 H 3.777566 4.040271 2.689265 4.604630 2.152848 41 H 4.935972 7.197752 6.344031 9.831710 6.973292 42 H 7.667919 10.084238 9.667467 13.977057 10.656688 43 H 6.515464 8.766350 8.664524 13.630539 9.868804 44 H 3.388583 5.127954 4.985392 9.834319 6.089803 45 H 2.559926 3.909617 3.503195 8.072031 4.428983 46 H 2.772467 4.833010 4.217946 8.602735 5.111377 47 H 2.707225 4.530708 4.432390 9.474254 5.616906 48 H 3.445035 5.740494 5.429992 10.267829 6.549906 21 22 23 24 25 21 C 0.000000 22 C 1.387851 0.000000 23 C 2.418449 1.405417 0.000000 24 C 2.791984 2.428393 1.404362 0.000000 25 C 2.418070 2.793571 2.419362 1.388903 0.000000 26 C 8.053308 9.093308 9.050135 7.937705 6.728030 27 C 8.746736 9.653972 9.412504 8.188697 7.105058 28 C 10.133217 11.042449 10.780845 9.538659 8.477878 29 C 10.876526 11.885680 11.752833 10.567230 9.425026 30 C 10.335477 11.444035 11.473723 10.382254 9.151705 31 C 8.971678 10.103024 10.190320 9.147551 7.885614 32 H 7.822325 8.240453 7.932045 7.148692 6.671308 33 H 9.067387 10.011303 10.040401 9.114457 8.072749 34 H 5.147715 6.026676 5.858881 4.729064 3.550967 35 H 6.821931 8.091259 8.418700 7.551466 6.174659 36 H 2.940415 4.265279 5.291339 5.297058 4.296789 37 H 1.084986 2.135953 3.396091 3.876674 3.406035 38 H 2.150657 1.084559 2.158678 3.409960 3.878088 39 H 3.876543 3.410250 2.157871 1.084572 2.150717 40 H 3.398981 3.877085 3.402090 2.146315 1.083531 41 H 8.322256 9.114537 8.740129 7.463578 6.482060 42 H 11.955527 12.953979 12.793763 11.589095 10.468463 43 H 11.048290 12.209420 12.324449 11.280934 10.017687 44 H 7.056274 8.207384 8.516691 7.734163 6.503550 45 H 5.377527 6.471105 6.762909 6.033540 4.846260 46 H 6.473903 7.459169 7.335337 6.168724 4.938388 47 H 6.824408 7.978938 8.129016 7.151308 5.838010 48 H 7.862577 8.963329 8.960002 7.837114 6.554841 26 27 28 29 30 26 C 0.000000 27 C 1.398009 0.000000 28 C 2.413125 1.389587 0.000000 29 C 2.832464 2.435900 1.389671 0.000000 30 C 2.450538 2.795532 2.389652 1.394597 0.000000 31 C 1.398310 2.385170 2.727747 2.398771 1.387520 32 H 5.618223 5.564831 6.386192 7.176785 7.219029 33 H 3.041481 3.468300 3.850724 3.888534 3.501276 34 H 3.210610 3.628400 5.017575 5.901159 5.656720 35 H 2.761442 4.046407 5.003620 5.056332 4.097709 36 H 7.316312 8.353827 9.642015 10.053334 9.215941 37 H 8.356254 9.188613 10.558864 11.186981 10.522266 38 H 10.071143 10.676120 12.065028 12.877645 12.390180 39 H 8.159187 8.226175 9.525889 10.648980 10.605450 40 H 5.909275 6.172118 7.525769 8.523874 8.342179 41 H 2.150463 1.081448 2.148969 3.409423 3.876814 42 H 3.915784 3.409222 2.147432 1.083647 2.170205 43 H 3.415510 3.878818 3.388977 2.170866 1.083973 44 H 2.732486 3.971864 4.900600 4.952241 4.022537 45 H 3.465904 4.491295 5.710442 6.128075 5.423171 46 H 3.343335 3.696284 4.801872 5.514234 5.284638 47 H 4.029785 4.761194 5.692590 6.024036 5.464062 48 H 2.683901 3.213990 3.976671 4.306323 3.920947 31 32 33 34 35 31 C 0.000000 32 H 6.490556 0.000000 33 H 3.048986 4.167466 0.000000 34 H 4.450475 4.851937 4.839480 0.000000 35 H 2.822295 7.141932 4.807723 3.539749 0.000000 36 H 7.849239 8.711847 8.574419 5.297281 5.226052 37 H 9.138690 8.310249 9.271866 5.686299 6.839697 38 H 11.035424 9.004914 10.862640 7.051790 8.963316 39 H 9.445100 7.169881 9.363374 5.000851 8.085699 40 H 7.131893 6.297846 7.466810 2.756894 5.626804 41 H 3.373423 5.189213 4.012366 3.191362 4.535055 42 H 3.394555 7.950250 4.650588 6.953929 6.065256 43 H 2.135922 8.020653 4.054245 6.574229 4.563687 44 H 2.790763 5.177204 2.742944 3.623777 2.606945 45 H 4.101056 4.598920 3.821859 2.526107 3.061541 46 H 4.282380 7.317602 6.161017 2.700187 3.063316 47 H 4.465066 8.551830 6.812292 3.960486 2.527891 48 H 3.114475 7.833956 5.678284 3.792232 2.481126 36 37 38 39 40 36 H 0.000000 37 H 2.321509 0.000000 38 H 4.728315 2.462233 0.000000 39 H 6.311125 4.961181 4.304309 0.000000 40 H 4.765719 4.301674 4.961611 2.477468 0.000000 41 H 8.273434 8.875343 10.158775 7.397130 5.503306 42 H 11.118090 12.270567 13.950303 11.630864 9.548392 43 H 9.709070 11.150161 13.123047 11.558261 9.251846 44 H 6.018978 7.075252 9.016577 8.244679 6.060796 45 H 4.815267 5.491998 7.294768 6.599768 4.530557 46 H 5.846499 6.913396 8.486704 6.390140 4.053443 47 H 5.426616 7.016934 8.912594 7.563418 5.171839 48 H 6.740975 8.147365 9.955679 8.097058 5.711178 41 42 43 44 45 41 H 0.000000 42 H 4.290657 0.000000 43 H 4.960192 2.535917 0.000000 44 H 4.460974 5.948850 4.497008 0.000000 45 H 4.572789 7.183475 6.066482 1.774977 0.000000 46 H 3.534338 6.477373 6.118759 4.773005 4.395227 47 H 4.928565 6.946503 6.045193 4.953833 4.848838 48 H 3.564272 5.210202 4.623001 4.450714 4.752552 46 47 48 46 H 0.000000 47 H 1.778641 0.000000 48 H 1.773164 1.774378 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319435 0.0727158 0.0650541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0099848573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9513576930 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000516 -0.000244 0.000374 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157084 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002760 -0.000023443 0.000006114 2 9 0.000004962 0.000010659 0.000006446 3 9 -0.000002019 0.000001277 0.000002479 4 8 0.000023706 0.000046307 0.000044994 5 7 -0.000042460 0.000066049 0.000031884 6 7 0.000015837 -0.000025913 -0.000023496 7 7 -0.000001633 -0.000004972 -0.000004047 8 7 0.000005111 0.000003117 -0.000001024 9 7 -0.015868347 0.009274432 -0.014471311 10 6 0.000001007 -0.000002370 0.000000038 11 6 0.000003172 -0.000002598 -0.000005960 12 6 0.000009248 -0.000020889 -0.000013662 13 6 0.000001441 -0.000043461 -0.000006649 14 6 -0.000020301 0.000001316 0.000006451 15 6 -0.000008217 -0.000004292 0.000003715 16 6 0.000002112 0.000008676 0.000003387 17 6 -0.000016622 -0.000009394 -0.000003637 18 6 0.000019366 -0.000015371 0.000001747 19 6 0.015525295 -0.009067783 0.014159063 20 6 -0.000040916 0.000031763 -0.000040214 21 6 0.000029508 -0.000038250 0.000071711 22 6 -0.000234897 0.000100653 0.000091779 23 6 0.000442243 -0.000271201 0.000408940 24 6 0.000037439 0.000003771 -0.000270460 25 6 0.000086464 0.000001645 0.000028858 26 6 0.000017781 0.000016141 0.000004913 27 6 -0.000004892 -0.000012116 -0.000003457 28 6 -0.000000914 -0.000008279 -0.000004817 29 6 0.000009853 0.000018592 0.000008036 30 6 -0.000003871 -0.000008124 -0.000003482 31 6 0.000001483 -0.000001048 -0.000001121 32 1 -0.000000216 -0.000000263 -0.000000245 33 1 -0.000003560 0.000007512 0.000005970 34 1 -0.000025851 -0.000045646 -0.000029424 35 1 0.000016683 0.000016004 -0.000019278 36 1 0.000003713 0.000025812 0.000010198 37 1 0.000000704 -0.000014163 0.000005609 38 1 0.000004790 0.000000955 -0.000010254 39 1 -0.000007902 0.000005061 0.000006782 40 1 0.000003104 -0.000012449 0.000002422 41 1 0.000007154 0.000012318 0.000004677 42 1 -0.000007302 -0.000013836 -0.000005737 43 1 0.000001045 0.000001080 0.000000350 44 1 -0.000012492 -0.000018073 -0.000006234 45 1 0.000026634 0.000012204 0.000007917 46 1 0.000005077 0.000004444 -0.000007132 47 1 0.000005360 -0.000005948 0.000005857 48 1 -0.000005121 0.000000094 0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868347 RMS 0.002727955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393043 RMS 0.001451283 Search for a local minimum. Step number 129 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312166 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31658 0.00001 0.00000 0.00002 0.00002 3.31660 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58092 0.00000 0.00000 0.00000 0.00000 2.58092 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54677 R5 2.66331 0.00000 0.00000 0.00000 0.00000 2.66331 R6 1.84281 -0.00001 0.00000 -0.00001 -0.00001 1.84280 R7 2.57167 0.00000 0.00000 0.00000 0.00000 2.57168 R8 2.55914 0.00000 0.00000 0.00000 0.00000 2.55914 R9 2.73524 -0.00000 0.00000 -0.00001 -0.00001 2.73524 R10 2.50381 -0.00000 0.00000 -0.00000 -0.00000 2.50381 R11 2.57875 0.00000 0.00000 0.00000 0.00000 2.57875 R12 2.49805 -0.00000 0.00000 -0.00001 -0.00001 2.49804 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61737 -0.00000 0.00000 -0.00000 -0.00000 2.61737 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94981 0.00000 0.00000 0.00000 0.00000 2.94981 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97284 0.00000 0.00000 0.00001 0.00001 2.97285 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91127 0.00000 0.00000 0.00000 0.00000 2.91128 R24 2.84914 -0.00000 0.00000 -0.00000 -0.00000 2.84914 R25 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59522 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78241 -0.00003 0.00000 -0.00007 -0.00007 2.78234 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65621 0.00007 0.00000 0.00015 0.00015 2.65635 R34 2.65548 0.00007 0.00000 0.00014 0.00014 2.65562 R35 2.62266 -0.00007 0.00000 -0.00015 -0.00015 2.62251 R36 2.05033 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R37 2.65585 0.00020 0.00000 0.00042 0.00042 2.65627 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65386 0.00020 0.00000 0.00043 0.00043 2.65429 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R43 2.64185 0.00000 0.00000 0.00000 0.00000 2.64186 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63541 -0.00000 0.00000 -0.00000 -0.00000 2.63541 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86833 0.00000 0.00000 0.00000 0.00000 1.86833 A3 1.91208 0.00000 0.00000 0.00000 0.00000 1.91208 A4 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10174 A5 2.26507 -0.00000 0.00000 -0.00000 -0.00000 2.26507 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.96721 -0.00001 0.00000 -0.00001 -0.00001 1.96719 A9 2.01418 -0.00000 0.00000 -0.00000 -0.00000 2.01418 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14792 0.00000 0.00000 0.00000 0.00000 2.14792 A12 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A13 2.14234 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21194 0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A16 1.90954 -0.00000 0.00000 -0.00001 -0.00001 1.90953 A17 1.85669 -0.00000 0.00000 -0.00000 -0.00000 1.85669 A18 1.92424 -0.00000 0.00000 -0.00000 -0.00000 1.92424 A19 1.91607 0.00000 0.00000 0.00000 0.00000 1.91607 A20 1.90098 0.00000 0.00000 0.00001 0.00001 1.90099 A21 1.91841 -0.00000 0.00000 -0.00001 -0.00001 1.91841 A22 1.92484 0.00000 0.00000 0.00001 0.00001 1.92485 A23 1.86760 0.00000 0.00000 0.00000 0.00000 1.86761 A24 1.91657 0.00000 0.00000 0.00000 0.00000 1.91657 A25 1.90682 0.00000 0.00000 0.00001 0.00001 1.90683 A26 1.92900 -0.00001 0.00000 -0.00002 -0.00002 1.92898 A27 1.93801 0.00000 0.00000 0.00000 0.00000 1.93801 A28 1.92611 0.00001 0.00000 0.00001 0.00001 1.92612 A29 1.88500 -0.00001 0.00000 -0.00001 -0.00001 1.88498 A30 1.91515 -0.00000 0.00000 -0.00001 -0.00001 1.91514 A31 1.90625 0.00000 0.00000 0.00000 0.00000 1.90625 A32 1.89243 0.00000 0.00000 0.00001 0.00001 1.89244 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A35 1.92717 -0.00000 0.00000 -0.00000 -0.00000 1.92717 A36 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90216 A37 1.89435 -0.00000 0.00000 -0.00000 -0.00000 1.89434 A38 1.89421 0.00000 0.00000 0.00000 0.00000 1.89421 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A41 2.16319 0.00000 0.00000 0.00000 0.00000 2.16319 A42 1.93155 -0.00001 0.00000 -0.00001 -0.00001 1.93154 A43 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A44 2.24100 0.00001 0.00000 0.00001 0.00001 2.24101 A45 1.98861 0.00001 0.00000 0.00002 0.00002 1.98862 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21057 -0.00000 0.00000 -0.00001 -0.00001 2.21056 A48 2.11817 -0.00002 0.00000 -0.00004 -0.00004 2.11813 A49 2.09341 -0.00002 0.00000 -0.00005 -0.00005 2.09336 A50 2.07160 0.00004 0.00000 0.00009 0.00009 2.07169 A51 2.11027 0.00001 0.00000 0.00003 0.00003 2.11031 A52 2.09618 0.00000 0.00000 0.00000 0.00000 2.09619 A53 2.07653 -0.00002 0.00000 -0.00004 -0.00004 2.07650 A54 2.09352 -0.00004 0.00000 -0.00009 -0.00009 2.09344 A55 2.10121 0.00002 0.00000 0.00005 0.00005 2.10126 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09614 -0.00001 0.00000 -0.00001 -0.00001 2.09613 A58 2.09966 -0.00000 0.00000 -0.00001 -0.00001 2.09966 A59 2.08737 0.00001 0.00000 0.00002 0.00002 2.08739 A60 2.09484 -0.00004 0.00000 -0.00009 -0.00009 2.09475 A61 2.08862 0.00002 0.00000 0.00004 0.00004 2.08866 A62 2.09972 0.00002 0.00000 0.00005 0.00005 2.09977 A63 2.10869 0.00001 0.00000 0.00003 0.00003 2.10872 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09388 -0.00002 0.00000 -0.00003 -0.00003 2.09385 A66 2.10451 0.00000 0.00000 0.00000 0.00000 2.10452 A67 2.13483 -0.00000 0.00000 -0.00001 -0.00001 2.13482 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A71 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A77 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07831 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A82 2.05065 0.00000 0.00000 0.00000 0.00000 2.05066 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13965 A85 3.14458 0.00000 0.00000 0.00000 0.00000 3.14458 D1 -0.00053 0.00000 0.00000 0.00001 0.00001 -0.00052 D2 3.13325 0.00000 0.00000 0.00000 0.00000 3.13325 D3 0.00762 -0.00000 0.00000 -0.00001 -0.00001 0.00761 D4 -3.10860 -0.00002 0.00000 -0.00003 -0.00003 -3.10863 D5 1.16232 0.00003 0.00000 0.00007 0.00007 1.16239 D6 -0.95327 0.00003 0.00000 0.00007 0.00007 -0.95320 D7 -3.05219 0.00004 0.00000 0.00008 0.00008 -3.05210 D8 0.01082 0.00000 0.00000 0.00000 0.00000 0.01083 D9 3.06248 -0.00001 0.00000 -0.00003 -0.00003 3.06245 D10 -0.01319 -0.00000 0.00000 -0.00000 -0.00000 -0.01319 D11 3.12852 -0.00000 0.00000 -0.00000 -0.00000 3.12852 D12 -3.05384 0.00002 0.00000 0.00004 0.00004 -3.05380 D13 0.08787 0.00002 0.00000 0.00004 0.00004 0.08791 D14 -1.59039 0.00003 0.00000 0.00006 0.00006 -1.59033 D15 2.55389 0.00003 0.00000 0.00007 0.00007 2.55396 D16 0.50301 0.00003 0.00000 0.00006 0.00006 0.50307 D17 1.44086 0.00001 0.00000 0.00002 0.00002 1.44087 D18 -0.69805 0.00001 0.00000 0.00002 0.00002 -0.69802 D19 -2.74893 0.00001 0.00000 0.00002 0.00002 -2.74892 D20 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D21 3.12879 0.00000 0.00000 0.00000 0.00000 3.12879 D22 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D23 -3.13621 -0.00000 0.00000 -0.00000 -0.00000 -3.13621 D24 0.00906 0.00000 0.00000 0.00000 0.00000 0.00907 D25 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D26 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D27 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D28 0.01298 -0.00000 0.00000 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-0.00002 -0.00002 0.00205 D121 3.13365 -0.00000 0.00000 -0.00001 -0.00001 3.13364 D122 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D123 -0.00800 -0.00000 0.00000 -0.00001 -0.00001 -0.00801 D124 -3.13991 -0.00000 0.00000 -0.00001 -0.00001 -3.13991 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032686 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-5.647509D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.011859 7.923616 6.659693 2 9 0 -2.052183 10.790355 2.833774 3 9 0 2.376781 9.530604 -0.064652 4 8 0 1.080171 8.396975 4.427137 5 7 0 1.116617 11.145762 5.107154 6 7 0 2.109583 10.852337 5.990273 7 7 0 2.786241 12.453078 4.524404 8 7 0 -0.511653 7.354376 6.481556 9 7 0 3.780663 4.329247 12.020465 10 6 0 3.080444 11.664388 5.598459 11 6 0 1.546506 12.093020 4.240052 12 6 0 -0.121490 10.396135 5.120795 13 6 0 -0.070539 9.166022 4.161181 14 6 0 -1.365406 8.291881 4.345670 15 6 0 -1.340224 7.063146 3.416709 16 6 0 -1.495722 7.843523 5.779250 17 6 0 -2.217001 7.248505 8.039985 18 6 0 -0.890447 7.016944 7.770361 19 6 0 3.002436 4.784072 11.310735 20 6 0 0.108661 6.452961 8.693143 21 6 0 -0.127412 6.389929 10.077425 22 6 0 0.814585 5.842638 10.937090 23 6 0 2.027707 5.349313 10.426413 24 6 0 2.278215 5.417520 9.046029 25 6 0 1.327505 5.963496 8.193446 26 6 0 0.043487 9.656790 2.718414 27 6 0 1.171376 9.352211 1.950607 28 6 0 1.279218 9.839618 0.653782 29 6 0 0.298954 10.634817 0.072467 30 6 0 -0.831252 10.946944 0.827525 31 6 0 -0.935990 10.456275 2.121157 32 1 0 4.032977 11.694307 6.108976 33 1 0 0.929808 12.475613 3.439204 34 1 0 0.969643 8.015719 5.317855 35 1 0 -2.229927 8.912487 4.097899 36 1 0 -2.763016 7.040979 8.948151 37 1 0 -1.047132 6.789861 10.491375 38 1 0 0.625076 5.801194 12.004146 39 1 0 3.215297 5.040396 8.651154 40 1 0 1.519278 6.010555 7.128062 41 1 0 1.961424 8.747170 2.374021 42 1 0 0.425409 10.996662 -0.941124 43 1 0 -1.630572 11.562633 0.431279 44 1 0 -0.947172 11.054790 4.846978 45 1 0 -0.264722 10.057714 6.147234 46 1 0 -0.443413 6.472010 3.611725 47 1 0 -2.221481 6.437707 3.582443 48 1 0 -1.328811 7.376715 2.370081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876149 0.000000 3 F 8.765653 5.440916 0.000000 4 O 4.685412 4.251907 4.810663 0.000000 5 N 5.462318 3.916103 5.562762 2.831887 0.000000 6 N 5.937567 5.223755 6.203264 3.087375 1.360874 7 N 7.661165 5.388248 5.456000 4.401375 2.199162 8 N 2.570368 5.242661 7.478760 2.800278 4.349121 9 N 9.369937 12.655564 13.231592 9.027607 10.067566 10 C 7.227431 5.895022 6.092537 4.006130 2.089730 11 C 6.634552 4.077391 5.077973 3.730042 1.354240 12 C 4.103144 3.018849 5.820598 2.433473 1.447424 13 C 4.054319 2.885720 4.896933 1.409361 2.494710 14 C 2.863762 2.999977 5.915178 2.449190 3.858101 15 C 3.748562 3.839112 5.659006 2.942512 5.055831 16 C 1.755068 4.203487 7.210667 2.961376 4.263897 17 C 1.729965 6.298929 9.591452 5.024242 5.907887 18 C 2.560474 6.321246 8.853287 4.118855 5.307365 19 C 8.225611 11.553505 12.341817 8.008252 9.083603 20 C 4.004421 7.603580 9.555900 4.787675 5.991467 21 C 4.727909 8.691316 10.908554 6.116555 6.990648 22 C 6.104774 9.917761 11.708111 6.998190 7.886857 23 C 6.797973 10.193066 11.299004 6.795394 7.919812 24 C 6.321392 9.285031 9.996583 5.625533 7.048177 25 C 5.002454 7.965358 9.056567 4.490888 6.035359 26 C 5.279461 2.385394 3.633957 2.362537 3.012428 27 C 6.458779 3.638622 2.355014 2.655936 3.630924 28 C 7.625967 4.093225 1.347695 4.044632 4.643810 29 C 7.855166 3.629993 2.357001 4.957962 5.126179 30 C 6.921687 2.353769 3.618491 4.807607 4.706267 31 C 5.596597 1.365766 4.075424 3.690957 3.688464 32 H 8.009439 6.969451 6.748205 4.734981 3.132045 33 H 6.828540 3.478348 4.800397 4.199274 2.141368 34 H 4.202543 4.795903 5.765960 0.975167 3.140567 35 H 2.855183 2.270681 6.239444 3.366140 4.147948 36 H 2.465362 7.207545 10.669881 6.086738 6.830378 37 H 4.452790 8.697869 11.430859 6.624441 7.255723 38 H 6.804054 10.777530 12.752758 8.022235 8.739252 39 H 7.145372 9.728837 9.840241 5.802388 7.364774 40 H 4.940685 7.351376 8.053644 3.630814 5.533223 41 H 6.616553 4.527142 2.594882 2.261532 3.733223 42 H 8.889930 4.520053 2.593335 6.000443 6.089472 43 H 7.344627 2.558545 4.520395 5.773768 5.439176 44 H 4.165707 2.311702 6.123391 3.369031 2.082113 45 H 3.516213 3.835465 6.770739 2.743269 2.042967 46 H 4.241956 4.673483 5.551957 2.586831 5.149171 47 H 3.507433 4.419809 6.634104 3.931049 5.969374 48 H 4.640315 3.520115 4.929358 3.328004 5.260932 6 7 8 9 10 6 N 0.000000 7 N 2.273545 0.000000 8 N 4.398633 6.379915 0.000000 9 N 9.039161 11.098488 7.632490 0.000000 10 C 1.324959 1.364618 5.679721 9.774291 0.000000 11 C 2.218022 1.321908 5.631617 11.216169 2.093314 12 C 2.437580 3.611315 3.355025 9.981952 3.476926 13 C 3.307895 4.370110 2.976707 9.999725 4.270398 14 C 4.619113 5.880789 2.483912 10.054202 5.719168 15 C 5.734315 6.877941 3.188201 10.378935 6.743425 16 C 4.700608 6.415438 1.304181 8.896243 5.964311 17 C 5.992350 8.029902 2.312601 7.767771 7.316010 18 C 5.184509 7.321600 1.385050 6.863408 6.487208 19 C 8.119628 10.242787 6.502020 1.147266 8.942871 20 C 5.537482 7.781338 2.467480 5.391181 6.750373 21 C 6.451515 8.722797 3.742737 4.826475 7.627018 22 C 7.158569 9.418487 4.888358 3.501667 8.217534 23 C 7.068898 9.266745 5.102012 2.579611 8.018576 24 C 6.237252 8.378678 4.255737 3.505561 7.180018 25 C 5.419076 7.596345 2.871867 4.830614 6.504377 26 C 4.050079 4.313180 4.446406 11.352416 4.642006 27 C 4.410159 4.341381 5.230051 11.551649 4.722026 28 C 5.494837 4.907443 6.583813 12.877224 5.569922 29 C 6.192424 5.414093 7.245329 13.951242 6.271626 30 C 5.942342 5.387170 6.706471 13.796579 6.211112 31 C 4.939882 4.859817 5.367953 12.561194 5.448203 32 H 2.102962 2.154288 6.295036 9.447405 1.081130 33 H 3.245742 2.150467 6.128685 12.170813 3.153681 34 H 3.130177 4.860015 1.996450 8.149656 4.224572 35 H 5.116194 6.154643 3.325957 10.949901 6.166416 36 H 6.856947 8.924943 3.354243 7.720903 8.169601 37 H 6.835823 9.075876 4.084613 5.630306 8.046025 38 H 7.992777 10.240348 5.848379 3.482044 9.024339 39 H 6.487030 8.494823 4.894059 3.489646 7.294820 40 H 5.008580 7.063309 2.519624 5.645907 6.061580 41 H 4.186998 4.363281 4.992778 10.764830 4.489919 42 H 7.134531 6.129166 8.321088 14.957104 7.089515 43 H 6.737632 6.087265 7.454345 14.693964 6.993124 44 H 3.269841 3.999705 4.068733 10.910741 4.142225 45 H 2.508662 4.204726 2.735102 9.147422 3.751359 46 H 5.600227 6.858339 3.003191 9.650967 6.582209 47 H 6.636620 7.883480 3.488359 10.567476 7.713166 48 H 6.083444 6.880714 4.191953 11.336830 6.946086 11 12 13 14 15 11 C 0.000000 12 C 2.537191 0.000000 13 C 3.344902 1.560972 0.000000 14 C 4.789473 2.564378 1.573163 0.000000 15 C 5.857537 3.936755 2.566793 1.540581 0.000000 16 C 5.448166 2.972862 2.529486 1.507701 2.492944 17 C 7.216149 4.777072 4.830041 3.932152 4.709329 18 C 6.645929 4.362388 4.279833 3.685046 4.377067 19 C 10.273024 8.920175 8.930890 8.938395 9.293467 20 C 7.328552 5.325717 5.285025 4.945202 5.505665 21 C 8.330797 6.373218 6.535432 6.164663 6.803622 22 C 9.189848 7.445795 7.598768 7.361927 7.917636 23 C 9.164071 7.631451 7.630402 7.559587 7.963425 24 C 8.258033 6.778838 6.590118 6.605399 6.891330 25 C 7.297146 5.584716 5.335715 5.241996 5.580611 26 C 3.241861 2.518984 1.528212 2.548709 3.021467 27 C 3.590865 3.579298 2.542372 3.646353 3.701002 28 C 4.243889 4.714435 3.818039 4.797871 4.712117 29 C 4.588192 5.071426 4.360214 5.149729 5.160203 30 C 4.314228 4.386265 3.855338 4.439823 4.695404 31 C 3.651224 3.108835 2.564265 3.133282 3.654475 32 H 3.135983 4.463334 5.198555 6.620294 7.587308 33 H 1.080764 2.873535 3.532044 4.857294 5.869272 34 H 4.256619 2.625982 1.934701 2.544378 3.139623 35 H 4.939377 2.773632 2.175142 1.092675 2.162326 36 H 8.140104 5.734404 5.889000 4.970000 5.711539 37 H 8.598226 6.534918 6.831635 6.334592 7.086006 38 H 10.035799 8.309715 8.562596 8.295650 8.899382 39 H 8.484232 7.230596 6.926569 7.077583 7.227980 40 H 6.733329 5.094561 4.613770 4.611676 4.801962 41 H 3.853432 3.821306 2.738293 3.893904 3.850197 42 H 5.413266 6.116093 5.443411 6.202665 6.130312 43 H 4.988175 5.062569 4.699959 5.107895 5.407632 44 H 2.768522 1.091125 2.192316 2.838996 4.258331 45 H 3.325711 1.090238 2.185687 2.752328 4.192840 46 H 5.995859 4.216596 2.774642 2.168104 1.091670 47 H 6.827353 4.737683 3.522101 2.180215 1.093277 48 H 5.831618 4.259220 2.827173 2.177572 1.092652 16 17 18 19 20 16 C 0.000000 17 C 2.446469 0.000000 18 C 2.239221 1.373341 0.000000 19 C 7.758285 6.634287 5.716161 0.000000 20 C 3.605340 2.543268 1.472351 4.243927 0.000000 21 C 4.739147 3.042154 2.509565 3.727704 1.405682 22 C 5.995362 4.422691 3.783424 2.459037 2.430251 23 C 6.342851 5.226807 4.283833 1.432348 2.811584 24 C 5.549769 4.956975 3.771724 2.460620 2.429739 25 C 4.163346 3.773370 2.491599 3.730138 1.405295 26 C 3.876316 6.263287 5.776088 10.311486 6.779834 27 C 4.903883 7.279231 6.601070 10.575097 7.415983 28 C 6.160772 8.572830 7.957426 11.920515 8.801759 29 C 6.601482 9.015458 8.588437 12.955258 9.583328 30 C 5.881525 8.223037 7.978182 12.750524 9.107539 31 C 4.530057 6.852978 6.613968 11.494931 7.765875 32 H 6.745649 7.909247 6.991282 8.710434 7.039167 33 H 5.728461 7.641482 7.202035 11.198955 8.034331 34 H 2.514073 4.260670 3.236089 7.105661 3.817862 35 H 2.123366 4.278907 4.344452 9.820715 5.712663 36 H 3.506001 1.079798 2.212303 6.626905 2.942333 37 H 4.849284 2.754680 2.734965 4.592770 2.164023 38 H 6.886089 5.087896 4.658303 2.677162 3.413829 39 H 6.188622 5.895688 4.641085 2.680370 3.412959 40 H 3.777471 4.040285 2.689264 4.604213 2.152914 41 H 4.935993 7.197804 6.344079 9.831313 6.973337 42 H 7.667886 10.084213 9.667451 13.976602 10.656672 43 H 6.515425 8.766300 8.664479 13.629975 9.868742 44 H 3.388551 5.127921 4.985337 9.833690 6.089712 45 H 2.559965 3.909676 3.503193 8.071392 4.428918 46 H 2.772466 4.833017 4.217944 8.602196 5.111356 47 H 2.707214 4.530684 4.432361 9.473664 5.616854 48 H 3.445026 5.740482 5.429975 10.267269 6.549867 21 22 23 24 25 21 C 0.000000 22 C 1.387771 0.000000 23 C 2.418514 1.405640 0.000000 24 C 2.792203 2.428796 1.404588 0.000000 25 C 2.418265 2.793792 2.419431 1.388826 0.000000 26 C 8.053362 9.093348 9.050124 7.937514 6.727934 27 C 8.746836 9.654081 9.412533 8.188522 7.104984 28 C 10.133312 11.042561 10.780881 9.538488 8.477805 29 C 10.876583 11.885743 11.752844 10.567046 9.424938 30 C 10.335494 11.444039 11.473699 10.382058 9.151600 31 C 8.971687 10.103011 10.190282 9.147350 7.885503 32 H 7.822650 8.240798 7.932232 7.148672 6.671340 33 H 9.067482 10.011390 10.040449 9.114349 8.072709 34 H 5.147838 6.026784 5.858890 4.728877 3.550874 35 H 6.821920 8.091202 8.418654 7.551299 6.174575 36 H 2.940330 4.265106 5.291316 5.297095 4.296850 37 H 1.084982 2.135857 3.396179 3.876890 3.406209 38 H 2.150605 1.084546 2.158891 3.410357 3.878297 39 H 3.876750 3.410647 2.158088 1.084560 2.150667 40 H 3.399155 3.877303 3.402185 2.146223 1.083528 41 H 8.322395 9.114697 8.740186 7.463419 6.482006 42 H 11.955586 12.954049 12.793781 11.588915 10.468377 43 H 11.048280 12.209390 12.324409 11.280733 10.017574 44 H 7.056239 8.207301 8.516600 7.733949 6.503405 45 H 5.377538 6.471051 6.762814 6.033319 4.846111 46 H 6.473938 7.459198 7.335316 6.168539 4.938310 47 H 6.824383 7.978886 8.128968 7.151141 5.837938 48 H 7.862587 8.963324 8.959970 7.836923 6.554753 26 27 28 29 30 26 C 0.000000 27 C 1.398010 0.000000 28 C 2.413123 1.389586 0.000000 29 C 2.832461 2.435900 1.389671 0.000000 30 C 2.450536 2.795533 2.389653 1.394597 0.000000 31 C 1.398308 2.385170 2.727747 2.398769 1.387520 32 H 5.618133 5.564729 6.386094 7.176691 7.218934 33 H 3.041523 3.468417 3.850861 3.888627 3.501289 34 H 3.210603 3.628397 5.017571 5.901151 5.656710 35 H 2.761409 4.046367 5.003560 5.056260 4.097641 36 H 7.316321 8.353853 9.642022 10.053313 9.215902 37 H 8.356294 9.188696 10.558937 11.187014 10.522260 38 H 10.071181 10.676226 12.065137 12.877703 12.390178 39 H 8.158975 8.225977 9.525696 10.648778 10.605237 40 H 5.909144 6.172013 7.525666 8.523756 8.342044 41 H 2.150465 1.081448 2.148969 3.409423 3.876815 42 H 3.915781 3.409222 2.147433 1.083647 2.170204 43 H 3.415508 3.878819 3.388978 2.170866 1.083973 44 H 2.732506 3.971899 4.900648 4.952288 4.022570 45 H 3.465910 4.491301 5.710458 6.128096 5.423190 46 H 3.343337 3.696270 4.801840 5.514201 5.284621 47 H 4.029780 4.761166 5.692535 6.023974 5.464022 48 H 2.683893 3.213951 3.976605 4.306260 3.920916 31 32 33 34 35 31 C 0.000000 32 H 6.490459 0.000000 33 H 3.048963 4.167467 0.000000 34 H 4.450463 4.851999 4.839583 0.000000 35 H 2.822244 7.141913 4.807668 3.539736 0.000000 36 H 7.849211 8.712055 8.574420 5.297350 5.226056 37 H 9.138681 8.310626 9.271956 5.686424 6.839669 38 H 11.035405 9.005309 10.862732 7.051903 8.963254 39 H 9.444882 7.169784 9.363243 5.000640 8.085523 40 H 7.131750 6.297798 7.466734 2.756743 5.626689 41 H 3.373424 5.189108 4.012497 3.191365 4.535031 42 H 3.394554 7.950169 4.650698 6.953922 6.065176 43 H 2.135921 8.020560 4.054219 6.574218 4.563618 44 H 2.790778 5.177211 2.742921 3.623790 2.606922 45 H 4.101066 4.598925 3.821852 2.526117 3.061592 46 H 4.282381 7.317562 6.161066 2.700119 3.063320 47 H 4.465057 8.551810 6.812301 3.960435 2.527905 48 H 3.114476 7.833883 5.678305 3.792175 2.481121 36 37 38 39 40 36 H 0.000000 37 H 2.321392 0.000000 38 H 4.728144 2.462157 0.000000 39 H 6.311162 4.961385 4.304720 0.000000 40 H 4.765768 4.301819 4.961817 2.477397 0.000000 41 H 8.273489 8.875466 10.158933 7.396944 5.503223 42 H 11.118060 12.270599 13.950368 11.630666 9.548276 43 H 9.709011 11.150125 13.123009 11.558043 9.251704 44 H 6.018936 7.075226 9.016501 8.244443 6.060613 45 H 4.815320 5.492048 7.294733 6.599517 4.530362 46 H 5.846515 6.913400 8.486719 6.389955 4.053359 47 H 5.426603 7.016869 8.912526 7.563257 5.171764 48 H 6.740970 8.147341 9.955660 8.096863 5.711076 41 42 43 44 45 41 H 0.000000 42 H 4.290658 0.000000 43 H 4.960193 2.535917 0.000000 44 H 4.461004 5.948906 4.497036 0.000000 45 H 4.572787 7.183504 6.066503 1.774983 0.000000 46 H 3.534332 6.477326 6.118744 4.772996 4.395226 47 H 4.928549 6.946421 6.045154 4.953824 4.848867 48 H 3.564240 5.210123 4.622978 4.450719 4.752571 46 47 48 46 H 0.000000 47 H 1.778640 0.000000 48 H 1.773162 1.774379 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320851 0.0727682 0.0651049 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8825125891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8238711071 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000557 0.000227 -0.000344 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120090 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004282 -0.000007355 -0.000026178 2 9 0.000007385 0.000011925 0.000001059 3 9 0.000005536 -0.000000351 -0.000003247 4 8 0.000027397 0.000054244 0.000031416 5 7 -0.000035103 0.000067488 0.000031614 6 7 0.000014261 -0.000021026 -0.000027757 7 7 0.000006571 -0.000000685 -0.000003569 8 7 -0.000003188 0.000013102 0.000004073 9 7 0.027139231 -0.015856712 0.024747065 10 6 -0.000001521 -0.000001745 -0.000002430 11 6 -0.000000245 -0.000008359 -0.000001542 12 6 0.000003393 -0.000024458 -0.000012055 13 6 -0.000003134 -0.000051693 -0.000004016 14 6 -0.000018911 -0.000002052 0.000008607 15 6 -0.000006215 0.000001429 0.000000791 16 6 -0.000028893 0.000017796 0.000001900 17 6 0.000022049 -0.000020889 -0.000010949 18 6 -0.000038797 -0.000000056 -0.000007814 19 6 -0.026547446 0.015519576 -0.024209224 20 6 0.000079368 -0.000032925 0.000070209 21 6 -0.000063040 0.000035491 -0.000129002 22 6 0.000403194 -0.000164047 -0.000155619 23 6 -0.000768249 0.000437212 -0.000702425 24 6 -0.000078940 -0.000039726 0.000458605 25 6 -0.000107108 0.000092225 -0.000036614 26 6 0.000021419 0.000016749 0.000008125 27 6 -0.000006486 -0.000010410 -0.000004966 28 6 -0.000008961 -0.000005941 0.000000208 29 6 0.000011203 0.000017394 0.000007111 30 6 -0.000004808 -0.000007759 -0.000003141 31 6 -0.000000842 -0.000000414 0.000000882 32 1 0.000000032 -0.000000063 -0.000000167 33 1 -0.000003721 0.000006854 0.000006225 34 1 -0.000033302 -0.000053980 -0.000013705 35 1 0.000016682 0.000013941 -0.000018800 36 1 0.000007833 0.000023830 0.000005870 37 1 -0.000014317 -0.000003783 -0.000011120 38 1 -0.000007662 0.000002242 0.000017969 39 1 0.000015889 -0.000002627 -0.000010400 40 1 -0.000014650 -0.000003862 -0.000006237 41 1 0.000006017 0.000011493 0.000006050 42 1 -0.000006991 -0.000013246 -0.000005916 43 1 0.000000847 0.000001157 0.000000202 44 1 -0.000011998 -0.000017705 -0.000005167 45 1 0.000024922 0.000009504 0.000005596 46 1 0.000004961 0.000004141 -0.000006015 47 1 0.000005645 -0.000004368 0.000007530 48 1 -0.000005024 -0.000001554 -0.000003031 ------------------------------------------------------------------- Cartesian Forces: Max 0.027139231 RMS 0.004665101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004962 RMS 0.002481846 Search for a local minimum. Step number 130 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311962 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31660 -0.00002 0.00000 -0.00002 -0.00002 3.31658 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58092 -0.00000 0.00000 -0.00000 -0.00000 2.58092 R4 2.54677 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66331 -0.00000 0.00000 -0.00000 -0.00000 2.66330 R6 1.84280 0.00001 0.00000 0.00002 0.00002 1.84281 R7 2.57168 -0.00000 0.00000 -0.00000 -0.00000 2.57168 R8 2.55914 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R9 2.73524 0.00001 0.00000 0.00001 0.00001 2.73524 R10 2.50381 0.00000 0.00000 0.00000 0.00000 2.50381 R11 2.57875 -0.00000 0.00000 -0.00000 -0.00000 2.57875 R12 2.49804 0.00000 0.00000 0.00000 0.00000 2.49805 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61737 0.00000 0.00000 0.00001 0.00001 2.61737 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94981 -0.00000 0.00000 -0.00000 -0.00000 2.94981 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97285 -0.00000 0.00000 -0.00001 -0.00001 2.97284 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91128 -0.00000 0.00000 -0.00000 -0.00000 2.91128 R24 2.84914 -0.00000 0.00000 -0.00000 -0.00000 2.84914 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06486 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06482 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59522 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78234 0.00005 0.00000 0.00007 0.00007 2.78241 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65635 -0.00012 0.00000 -0.00014 -0.00014 2.65621 R34 2.65562 -0.00011 0.00000 -0.00014 -0.00014 2.65548 R35 2.62251 0.00012 0.00000 0.00015 0.00015 2.62266 R36 2.05032 0.00001 0.00000 0.00001 0.00001 2.05033 R37 2.65627 -0.00034 0.00000 -0.00042 -0.00042 2.65585 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65429 -0.00034 0.00000 -0.00043 -0.00043 2.65386 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04757 0.00000 0.00000 0.00000 0.00000 2.04758 R43 2.64186 -0.00000 0.00000 -0.00000 -0.00000 2.64185 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63541 0.00000 0.00000 0.00000 0.00000 2.63541 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86833 -0.00001 0.00000 -0.00001 -0.00001 1.86832 A3 1.91208 -0.00000 0.00000 -0.00000 -0.00000 1.91208 A4 2.10174 0.00001 0.00000 0.00001 0.00001 2.10175 A5 2.26507 -0.00000 0.00000 -0.00001 -0.00001 2.26507 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.96719 0.00001 0.00000 0.00002 0.00002 1.96721 A9 2.01418 0.00000 0.00000 0.00000 0.00000 2.01418 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14792 -0.00000 0.00000 -0.00000 -0.00000 2.14792 A12 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14234 A14 2.21194 -0.00000 0.00000 -0.00000 -0.00000 2.21194 A15 1.95456 0.00000 0.00000 0.00000 0.00000 1.95457 A16 1.90953 -0.00000 0.00000 -0.00001 -0.00001 1.90953 A17 1.85669 0.00000 0.00000 0.00000 0.00000 1.85669 A18 1.92424 -0.00000 0.00000 -0.00000 -0.00000 1.92424 A19 1.91607 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A20 1.90099 0.00000 0.00000 0.00001 0.00001 1.90099 A21 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A22 1.92485 -0.00000 0.00000 -0.00000 -0.00000 1.92485 A23 1.86761 0.00000 0.00000 0.00000 0.00000 1.86761 A24 1.91657 0.00000 0.00000 0.00000 0.00000 1.91657 A25 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A26 1.92898 -0.00000 0.00000 -0.00000 -0.00000 1.92898 A27 1.93801 0.00000 0.00000 0.00000 0.00000 1.93801 A28 1.92612 -0.00001 0.00000 -0.00001 -0.00001 1.92611 A29 1.88498 -0.00000 0.00000 -0.00000 -0.00000 1.88498 A30 1.91514 0.00000 0.00000 0.00000 0.00000 1.91515 A31 1.90625 -0.00000 0.00000 -0.00000 -0.00000 1.90625 A32 1.89244 0.00001 0.00000 0.00001 0.00001 1.89244 A33 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A34 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92717 0.00000 0.00000 0.00000 0.00000 1.92717 A36 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A37 1.89434 -0.00000 0.00000 -0.00000 -0.00000 1.89434 A38 1.89421 0.00000 0.00000 0.00000 0.00000 1.89421 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13897 0.00001 0.00000 0.00001 0.00001 2.13898 A41 2.16319 -0.00001 0.00000 -0.00001 -0.00001 2.16318 A42 1.93154 0.00001 0.00000 0.00002 0.00002 1.93155 A43 2.11031 -0.00001 0.00000 -0.00001 -0.00001 2.11030 A44 2.24101 -0.00001 0.00000 -0.00001 -0.00001 2.24100 A45 1.98862 -0.00002 0.00000 -0.00002 -0.00002 1.98860 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21056 0.00001 0.00000 0.00001 0.00001 2.21057 A48 2.11813 0.00004 0.00000 0.00004 0.00004 2.11818 A49 2.09336 0.00004 0.00000 0.00005 0.00005 2.09341 A50 2.07169 -0.00007 0.00000 -0.00009 -0.00009 2.07160 A51 2.11031 -0.00002 0.00000 -0.00003 -0.00003 2.11028 A52 2.09619 -0.00000 0.00000 -0.00000 -0.00000 2.09618 A53 2.07650 0.00003 0.00000 0.00003 0.00003 2.07653 A54 2.09344 0.00007 0.00000 0.00009 0.00009 2.09353 A55 2.10126 -0.00004 0.00000 -0.00005 -0.00005 2.10121 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09613 0.00001 0.00000 0.00001 0.00001 2.09614 A58 2.09966 0.00001 0.00000 0.00001 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Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032635 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.395218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012415 7.924046 6.659067 2 9 0 -2.052228 10.790784 2.833217 3 9 0 2.376863 9.530634 -0.064845 4 8 0 1.079808 8.397139 4.426845 5 7 0 1.116383 11.145945 5.106850 6 7 0 2.109300 10.852445 5.989996 7 7 0 2.786110 12.453172 4.524183 8 7 0 -0.512231 7.354678 6.481125 9 7 0 3.797933 4.318628 12.037085 10 6 0 3.080225 11.664445 5.598234 11 6 0 1.546363 12.093191 4.239781 12 6 0 -0.121767 10.396379 5.120412 13 6 0 -0.070823 9.166268 4.160795 14 6 0 -1.365765 8.292218 4.345171 15 6 0 -1.340588 7.063482 3.416213 16 6 0 -1.496228 7.843876 5.778742 17 6 0 -2.217674 7.248891 8.039423 18 6 0 -0.891119 7.017259 7.769909 19 6 0 3.001821 4.783970 11.310936 20 6 0 0.107921 6.453217 8.692784 21 6 0 -0.128195 6.390152 10.076980 22 6 0 0.813831 5.842768 10.936681 23 6 0 2.026787 5.349479 10.426190 24 6 0 2.277352 5.417686 9.046047 25 6 0 1.326741 5.963723 8.193266 26 6 0 0.043356 9.657036 2.718039 27 6 0 1.171283 9.352364 1.950324 28 6 0 1.279266 9.839746 0.653501 29 6 0 0.299111 10.635015 0.072099 30 6 0 -0.831128 10.947243 0.827065 31 6 0 -0.936008 10.456598 2.120696 32 1 0 4.032741 11.694295 6.108787 33 1 0 0.929716 12.475835 3.438918 34 1 0 0.969149 8.015853 5.317543 35 1 0 -2.230219 8.912885 4.097322 36 1 0 -2.763761 7.041411 8.947553 37 1 0 -1.047925 6.790097 10.490905 38 1 0 0.624260 5.801307 12.003738 39 1 0 3.214470 5.040521 8.651264 40 1 0 1.518643 6.010762 7.127902 41 1 0 1.961250 8.747268 2.373809 42 1 0 0.425670 10.996829 -0.941490 43 1 0 -1.630367 11.562992 0.430750 44 1 0 -0.947394 11.055082 4.846544 45 1 0 -0.265081 10.057958 6.146838 46 1 0 -0.443831 6.472288 3.611301 47 1 0 -2.221899 6.438102 3.581879 48 1 0 -1.329069 7.377047 2.369582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876195 0.000000 3 F 8.765640 5.440918 0.000000 4 O 4.685395 4.251922 4.810660 0.000000 5 N 5.462324 3.916075 5.562775 2.831904 0.000000 6 N 5.937603 5.223731 6.203215 3.087365 1.360872 7 N 7.661175 5.388173 5.455996 4.401403 2.199166 8 N 2.570362 5.242676 7.478729 2.800247 4.349106 9 N 9.396965 12.681655 13.252968 9.051972 10.091141 10 C 7.227462 5.894970 6.092482 4.006134 2.089731 11 C 6.634543 4.077320 5.078015 3.730076 1.354240 12 C 4.103137 3.018857 5.820615 2.433471 1.447428 13 C 4.054311 2.885737 4.896934 1.409360 2.494714 14 C 2.863760 3.000011 5.915165 2.449185 3.858104 15 C 3.748557 3.839153 5.658980 2.942505 5.055835 16 C 1.755056 4.203513 7.210652 2.961366 4.263899 17 C 1.729980 6.298965 9.591418 5.024200 5.907872 18 C 2.560494 6.321281 8.853256 4.118823 5.307353 19 C 8.226238 11.554087 12.342195 8.008734 9.084067 20 C 4.004477 7.603634 9.555871 4.787654 5.991461 21 C 4.727968 8.691350 10.908463 6.116477 6.990617 22 C 6.104905 9.917827 11.707989 6.998108 7.886835 23 C 6.798027 10.193106 11.298957 6.795376 7.919800 24 C 6.321483 9.285187 9.996729 5.625680 7.048267 25 C 5.002490 7.965430 9.056601 4.490926 6.035366 26 C 5.279459 2.385397 3.633962 2.362540 3.012417 27 C 6.458767 3.638622 2.355019 2.655933 3.630923 28 C 7.625959 4.093224 1.347699 4.044629 4.643813 29 C 7.855170 3.629990 2.357003 4.957962 5.126178 30 C 6.921704 2.353765 3.618493 4.807611 4.706255 31 C 5.596615 1.365765 4.075428 3.690964 3.688445 32 H 8.009482 6.969399 6.748117 4.734974 3.132045 33 H 6.828509 3.478255 4.800500 4.199320 2.141366 34 H 4.202495 4.795918 5.765963 0.975175 3.140628 35 H 2.855201 2.270715 6.239428 3.366135 4.147945 36 H 2.465369 7.207579 10.669844 6.086692 6.830353 37 H 4.452869 8.697948 11.430817 6.624398 7.255735 38 H 6.804185 10.777612 12.752655 8.022168 8.739245 39 H 7.145464 9.728993 9.840389 5.802532 7.364852 40 H 4.940743 7.351466 8.053674 3.630851 5.533224 41 H 6.616530 4.527142 2.594886 2.261523 3.733224 42 H 8.889933 4.520049 2.593336 6.000443 6.089478 43 H 7.344653 2.558539 4.520397 5.773774 5.439162 44 H 4.165685 2.311709 6.123428 3.369029 2.082112 45 H 3.516219 3.835494 6.770743 2.743251 2.042973 46 H 4.241945 4.673517 5.551923 2.586820 5.149175 47 H 3.507425 4.419856 6.634076 3.931039 5.969376 48 H 4.640317 3.520159 4.929332 3.328004 5.260938 6 7 8 9 10 6 N 0.000000 7 N 2.273546 0.000000 8 N 4.398637 6.379916 0.000000 9 N 9.061430 11.119275 7.659230 0.000000 10 C 1.324959 1.364617 5.679730 9.794637 0.000000 11 C 2.218018 1.321910 5.631601 11.238832 2.093311 12 C 2.437587 3.611321 3.354988 10.007170 3.476932 13 C 3.307885 4.370109 2.976681 10.025110 4.270389 14 C 4.619122 5.880786 2.483909 10.080612 5.719170 15 C 5.734311 6.877935 3.188206 10.404713 6.743416 16 C 4.700632 6.415446 1.304188 8.923137 5.964331 17 C 5.992366 8.029901 2.312578 7.794567 7.316027 18 C 5.184520 7.321605 1.385053 6.890472 6.487224 19 C 8.120060 10.243203 6.502628 1.173725 8.943268 20 C 5.537488 7.781349 2.467520 5.418211 6.750387 21 C 6.451501 8.722783 3.742721 4.852597 7.627010 22 C 7.158547 9.418464 4.888384 3.526861 8.217511 23 C 7.068894 9.266753 5.102056 2.606644 8.018584 24 C 6.237330 8.378791 4.255883 3.530779 7.180112 25 C 5.419077 7.596373 2.871934 4.856755 6.504393 26 C 4.050041 4.313146 4.446386 11.377173 4.641959 27 C 4.410110 4.341362 5.230022 11.574996 4.721972 28 C 5.494788 4.907418 6.583785 12.900093 5.569862 29 C 6.192380 5.414048 7.245309 13.974955 6.271562 30 C 5.942302 5.387106 6.706461 13.821406 6.211047 31 C 4.939846 4.859756 5.367945 12.586486 5.448146 32 H 2.102962 2.154287 6.295052 9.465744 1.081130 33 H 3.245738 2.150468 6.128661 12.194062 3.153678 34 H 3.130238 4.860100 1.996387 8.174579 4.224648 35 H 5.116203 6.154625 3.325960 10.976596 6.166412 36 H 6.856956 8.924934 3.354220 7.746907 8.169611 37 H 6.835855 9.075903 4.084612 5.655190 8.046062 38 H 7.992773 10.240344 5.848404 3.503092 9.024335 39 H 6.487080 8.494921 4.894193 3.510747 7.294887 40 H 5.008553 7.063319 2.519698 5.670851 6.061564 41 H 4.186944 4.363282 4.992741 10.787268 4.489871 42 H 7.134491 6.129127 8.321067 14.980452 7.089455 43 H 6.737597 6.087191 7.454340 14.719180 6.993058 44 H 3.269850 3.999704 4.068686 10.936261 4.142231 45 H 2.508684 4.204739 2.735060 9.172949 3.751378 46 H 5.600217 6.858341 3.003195 9.675983 6.582200 47 H 6.636621 7.883474 3.488367 10.593444 7.713162 48 H 6.083434 6.880702 4.191958 11.362248 6.946067 11 12 13 14 15 11 C 0.000000 12 C 2.537191 0.000000 13 C 3.344907 1.560972 0.000000 14 C 4.789466 2.564375 1.573160 0.000000 15 C 5.857535 3.936753 2.566791 1.540581 0.000000 16 C 5.448158 2.972846 2.529476 1.507699 2.492946 17 C 7.216127 4.777042 4.830016 3.932147 4.709324 18 C 6.645916 4.362360 4.279817 3.685057 4.377080 19 C 10.273475 8.920679 8.931416 8.938987 9.294049 20 C 7.328550 5.325703 5.285028 4.945242 5.505707 21 C 8.330767 6.373182 6.535392 6.164663 6.803608 22 C 9.189824 7.445784 7.598743 7.361960 7.917646 23 C 9.164066 7.631433 7.630401 7.559625 7.963467 24 C 8.258141 6.778920 6.590256 6.605564 6.891529 25 C 7.297167 5.584715 5.335757 5.242072 5.580713 26 C 3.241848 2.518986 1.528213 2.548707 3.021468 27 C 3.590881 3.579302 2.542369 3.646342 3.700987 28 C 4.243908 4.714449 3.818039 4.797859 4.712096 29 C 4.588190 5.071445 4.360218 5.149723 5.160189 30 C 4.314196 4.386282 3.855346 4.439826 4.695406 31 C 3.651181 3.108845 2.564274 3.133292 3.654488 32 H 3.135981 4.463340 5.198541 6.620297 7.587295 33 H 1.080764 2.873530 3.532055 4.857280 5.869272 34 H 4.256692 2.625997 1.934699 2.544348 3.139578 35 H 4.939353 2.773633 2.175138 1.092675 2.162324 36 H 8.140071 5.734366 5.888972 4.969994 5.711535 37 H 8.598237 6.534924 6.831633 6.334622 7.086018 38 H 10.035791 8.309718 8.562585 8.295691 8.899399 39 H 8.484333 7.230671 6.926706 7.077749 7.228187 40 H 6.733347 5.094565 4.613821 4.611773 4.802089 41 H 3.853464 3.821303 2.738284 3.893888 3.850178 42 H 5.413274 6.116117 5.443416 6.202656 6.130291 43 H 4.988130 5.062588 4.699968 5.107903 5.407638 44 H 2.768511 1.091125 2.192315 2.838983 4.258323 45 H 3.325713 1.090238 2.185684 2.752335 4.192841 46 H 5.995865 4.216589 2.774636 2.168103 1.091670 47 H 6.827346 4.737678 3.522096 2.180213 1.093277 48 H 5.831618 4.259227 2.827179 2.177576 1.092653 16 17 18 19 20 16 C 0.000000 17 C 2.446461 0.000000 18 C 2.239241 1.373331 0.000000 19 C 7.758907 6.634889 5.716767 0.000000 20 C 3.605394 2.543299 1.472386 4.244498 0.000000 21 C 4.739164 3.042202 2.509560 3.728198 1.405605 22 C 5.995427 4.422817 3.783481 2.459353 2.430233 23 C 6.342904 5.226842 4.283865 1.432922 2.811580 24 C 5.549918 4.957002 3.771786 2.460929 2.429723 25 C 4.163419 3.773355 2.491601 3.730626 1.405221 26 C 3.876309 6.263270 5.776077 10.311991 6.779838 27 C 4.903869 7.279200 6.601044 10.575544 7.415966 28 C 6.160759 8.572803 7.957403 11.920947 8.801743 29 C 6.601475 9.015447 8.588427 12.955725 9.583329 30 C 5.881526 8.223042 7.978186 12.751038 9.107558 31 C 4.530062 6.852983 6.613976 11.495465 7.765899 32 H 6.745676 7.909277 6.991308 8.710783 7.039187 33 H 5.728439 7.641442 7.202012 11.199422 8.034324 34 H 2.514033 4.260599 3.236029 7.106165 3.817826 35 H 2.123369 4.278924 4.344478 9.821324 5.712717 36 H 3.505989 1.079796 2.212287 6.627484 2.942352 37 H 4.849320 2.754735 2.734960 4.593194 2.163956 38 H 6.886155 5.088014 4.658350 2.677265 3.413797 39 H 6.188769 5.895714 4.641136 2.680465 3.412929 40 H 3.777563 4.040284 2.689268 4.604629 2.152849 41 H 4.935973 7.197758 6.344039 9.831721 6.973302 42 H 7.667876 10.084201 9.667440 13.977057 10.656670 43 H 6.515431 8.766317 8.664493 13.630508 9.868772 44 H 3.388518 5.127882 4.985303 9.834200 6.089697 45 H 2.559956 3.909648 3.503160 8.071895 4.428896 46 H 2.772470 4.833001 4.217947 8.602750 5.111385 47 H 2.707214 4.530684 4.432381 9.474266 5.616907 48 H 3.445031 5.740482 5.429989 10.267836 6.549907 21 22 23 24 25 21 C 0.000000 22 C 1.387851 0.000000 23 C 2.418449 1.405417 0.000000 24 C 2.791983 2.428392 1.404361 0.000000 25 C 2.418069 2.793570 2.419362 1.388903 0.000000 26 C 8.053320 9.093314 9.050119 7.937664 6.727983 27 C 8.746763 9.653997 9.412507 8.188673 7.105025 28 C 10.133242 11.042475 10.780850 9.538638 8.477845 29 C 10.876538 11.885694 11.752828 10.567199 9.424985 30 C 10.335478 11.444033 11.473702 10.382211 9.151655 31 C 8.971677 10.103018 10.190292 9.147502 7.885561 32 H 7.822651 8.240772 7.932245 7.148755 6.671353 33 H 9.067445 10.011366 10.040442 9.114465 8.072735 34 H 5.147748 6.026702 5.858876 4.729018 3.550900 35 H 6.821950 8.091273 8.418702 7.551457 6.174649 36 H 2.940400 4.265271 5.291347 5.297075 4.296809 37 H 1.084986 2.135951 3.396090 3.876673 3.406036 38 H 2.150657 1.084559 2.158678 3.409959 3.878087 39 H 3.876542 3.410249 2.157871 1.084572 2.150717 40 H 3.398980 3.877084 3.402089 2.146313 1.083531 41 H 8.322296 9.114574 8.740143 7.463564 6.482037 42 H 11.955539 12.953995 12.793760 11.589066 10.468422 43 H 11.048283 12.209409 12.324421 11.280887 10.017633 44 H 7.056211 8.207308 8.516578 7.734018 6.503397 45 H 5.377504 6.471049 6.762787 6.033365 4.846083 46 H 6.473899 7.459169 7.335350 6.168750 4.938417 47 H 6.824385 7.978922 8.129024 7.151339 5.838046 48 H 7.862572 8.963326 8.960008 7.837126 6.554854 26 27 28 29 30 26 C 0.000000 27 C 1.398009 0.000000 28 C 2.413125 1.389587 0.000000 29 C 2.832464 2.435899 1.389671 0.000000 30 C 2.450538 2.795532 2.389652 1.394597 0.000000 31 C 1.398310 2.385169 2.727747 2.398771 1.387520 32 H 5.618077 5.564656 6.386009 7.176605 7.218856 33 H 3.041533 3.468477 3.850934 3.888670 3.501276 34 H 3.210607 3.628399 5.017573 5.901156 5.656716 35 H 2.761399 4.046351 5.003544 5.056250 4.097639 36 H 7.316300 8.353819 9.641994 10.053301 9.215906 37 H 8.356296 9.188668 10.558915 11.187020 10.522294 38 H 10.071162 10.676159 12.065069 12.877673 12.390191 39 H 8.159126 8.226129 9.525848 10.648932 10.605391 40 H 5.909203 6.172056 7.525709 8.523810 8.342111 41 H 2.150463 1.081448 2.148970 3.409423 3.876813 42 H 3.915784 3.409222 2.147432 1.083647 2.170205 43 H 3.415510 3.878818 3.388976 2.170866 1.083973 44 H 2.732517 3.971917 4.900680 4.952328 4.022606 45 H 3.465911 4.491295 5.710462 6.128113 5.423212 46 H 3.343335 3.696251 4.801814 5.514182 5.284618 47 H 4.029781 4.761153 5.692515 6.023962 5.464027 48 H 2.683901 3.213941 3.976586 4.306246 3.920919 31 32 33 34 35 31 C 0.000000 32 H 6.490395 0.000000 33 H 3.048927 4.167465 0.000000 34 H 4.450471 4.852072 4.839651 0.000000 35 H 2.822248 7.141912 4.807629 3.539712 0.000000 36 H 7.849214 8.712082 8.574368 5.297275 5.226072 37 H 9.138717 8.310673 9.271957 5.686364 6.839733 38 H 11.035429 9.005304 10.862723 7.051835 8.963336 39 H 9.445034 7.169830 9.363361 5.000776 8.085681 40 H 7.131822 6.297765 7.466767 2.756762 5.626785 41 H 3.373422 5.189037 4.012571 3.191363 4.535013 42 H 3.394555 7.950083 4.650752 6.953926 6.065163 43 H 2.135922 8.020482 4.054181 6.574224 4.563622 44 H 2.790800 5.177219 2.742898 3.623795 2.606910 45 H 4.101083 4.598948 3.821845 2.526113 3.061613 46 H 4.282390 7.317546 6.161080 2.700067 3.063317 47 H 4.465073 8.551804 6.812292 3.960380 2.527905 48 H 3.114494 7.833856 5.678312 3.792143 2.481120 36 37 38 39 40 36 H 0.000000 37 H 2.321462 0.000000 38 H 4.728298 2.462229 0.000000 39 H 6.311148 4.961180 4.304308 0.000000 40 H 4.765747 4.301676 4.961610 2.477464 0.000000 41 H 8.273439 8.875409 10.158827 7.397092 5.503251 42 H 11.118048 12.270605 13.950335 11.630819 9.548327 43 H 9.709028 11.150179 13.123049 11.558198 9.251777 44 H 6.018889 7.075239 9.016522 8.244510 6.060618 45 H 4.815284 5.492055 7.294743 6.599553 4.530337 46 H 5.846500 6.913384 8.486697 6.390176 4.053491 47 H 5.426607 7.016891 8.912567 7.563466 5.171901 48 H 6.740971 8.147357 9.955672 8.097075 5.711200 41 42 43 44 45 41 H 0.000000 42 H 4.290658 0.000000 43 H 4.960191 2.535917 0.000000 44 H 4.461012 5.948953 4.497073 0.000000 45 H 4.572768 7.183524 6.066532 1.774985 0.000000 46 H 3.534308 6.477300 6.118745 4.772986 4.395216 47 H 4.928531 6.946401 6.045165 4.953811 4.848867 48 H 3.564228 5.210100 4.622985 4.450726 4.752580 46 47 48 46 H 0.000000 47 H 1.778641 0.000000 48 H 1.773161 1.774380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319439 0.0727158 0.0650540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0110307123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9524033459 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000515 -0.000244 0.000374 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157090 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002619 -0.000022559 0.000006400 2 9 0.000004406 0.000009622 0.000006016 3 9 -0.000001970 0.000001368 0.000002517 4 8 0.000022174 0.000043893 0.000044250 5 7 -0.000041302 0.000063947 0.000030368 6 7 0.000015476 -0.000025355 -0.000022908 7 7 -0.000001737 -0.000004803 -0.000003844 8 7 0.000004658 0.000001529 -0.000001479 9 7 -0.015868472 0.009274049 -0.014471451 10 6 0.000001081 -0.000002466 -0.000000083 11 6 0.000003101 -0.000002353 -0.000005843 12 6 0.000009850 -0.000019777 -0.000014108 13 6 0.000001577 -0.000042178 -0.000006114 14 6 -0.000019660 0.000002188 0.000005189 15 6 -0.000007696 -0.000004212 0.000003399 16 6 0.000002836 0.000008870 0.000003520 17 6 -0.000016450 -0.000008676 -0.000003300 18 6 0.000019726 -0.000014060 0.000002072 19 6 0.015525255 -0.009067803 0.014159127 20 6 -0.000041185 0.000031172 -0.000040301 21 6 0.000029488 -0.000038278 0.000071763 22 6 -0.000235005 0.000100391 0.000091740 23 6 0.000442607 -0.000270366 0.000409064 24 6 0.000037906 0.000004818 -0.000270303 25 6 0.000085691 -0.000000136 0.000028624 26 6 0.000018594 0.000016277 0.000005094 27 6 -0.000005121 -0.000012496 -0.000003682 28 6 -0.000000635 -0.000007746 -0.000004591 29 6 0.000009340 0.000017608 0.000007633 30 6 -0.000003867 -0.000008146 -0.000003539 31 6 0.000001752 -0.000000472 -0.000000865 32 1 -0.000000327 -0.000000053 -0.000000053 33 1 -0.000003591 0.000007457 0.000005969 34 1 -0.000024580 -0.000043537 -0.000028414 35 1 0.000015710 0.000015092 -0.000018112 36 1 0.000003393 0.000024495 0.000009706 37 1 0.000000912 -0.000013702 0.000005624 38 1 0.000004734 0.000000834 -0.000010268 39 1 -0.000007973 0.000004910 0.000006755 40 1 0.000003378 -0.000011794 0.000002496 41 1 0.000006751 0.000011602 0.000004398 42 1 -0.000006872 -0.000013037 -0.000005397 43 1 0.000001036 0.000001089 0.000000380 44 1 -0.000012869 -0.000018119 -0.000005329 45 1 0.000025712 0.000012235 0.000007837 46 1 0.000004966 0.000004361 -0.000006942 47 1 0.000005221 -0.000005810 0.000005682 48 1 -0.000005398 0.000000126 0.000001305 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868472 RMS 0.002727954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393062 RMS 0.001451283 Search for a local minimum. Step number 131 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312152 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31658 0.00001 0.00000 0.00002 0.00002 3.31659 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58092 0.00000 0.00000 0.00000 0.00000 2.58093 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54677 R5 2.66330 0.00000 0.00000 0.00000 0.00000 2.66331 R6 1.84281 -0.00001 0.00000 -0.00001 -0.00001 1.84280 R7 2.57168 0.00000 0.00000 0.00000 0.00000 2.57168 R8 2.55914 0.00000 0.00000 0.00000 0.00000 2.55915 R9 2.73524 -0.00000 0.00000 -0.00001 -0.00001 2.73524 R10 2.50381 -0.00000 0.00000 -0.00000 -0.00000 2.50381 R11 2.57875 0.00000 0.00000 0.00000 0.00000 2.57876 R12 2.49805 -0.00000 0.00000 -0.00001 -0.00001 2.49804 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61737 -0.00000 0.00000 -0.00000 -0.00000 2.61737 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94981 0.00000 0.00000 0.00000 0.00000 2.94981 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97284 0.00000 0.00000 0.00001 0.00001 2.97285 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91128 0.00000 0.00000 0.00000 0.00000 2.91128 R24 2.84914 -0.00000 0.00000 -0.00000 -0.00000 2.84914 R25 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59522 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78241 -0.00003 0.00000 -0.00007 -0.00007 2.78234 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65621 0.00007 0.00000 0.00015 0.00015 2.65635 R34 2.65548 0.00007 0.00000 0.00014 0.00014 2.65562 R35 2.62266 -0.00007 0.00000 -0.00015 -0.00015 2.62251 R36 2.05033 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R37 2.65585 0.00020 0.00000 0.00042 0.00042 2.65627 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65386 0.00020 0.00000 0.00043 0.00043 2.65429 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R43 2.64185 0.00000 0.00000 0.00000 0.00000 2.64185 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63541 -0.00000 0.00000 -0.00000 -0.00000 2.63541 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 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Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032686 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-5.646977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.011882 7.923564 6.659659 2 9 0 -2.052105 10.790462 2.833867 3 9 0 2.376720 9.530515 -0.064685 4 8 0 1.080203 8.396961 4.427153 5 7 0 1.116643 11.145787 5.107157 6 7 0 2.109717 10.852311 5.990138 7 7 0 2.786192 12.453148 4.524289 8 7 0 -0.511661 7.354386 6.481562 9 7 0 3.780636 4.329290 12.020508 10 6 0 3.080526 11.664394 5.598262 11 6 0 1.546427 12.093099 4.240061 12 6 0 -0.121436 10.396113 5.120856 13 6 0 -0.070501 9.166022 4.161211 14 6 0 -1.365382 8.291893 4.345674 15 6 0 -1.340202 7.063164 3.416705 16 6 0 -1.495728 7.843521 5.779246 17 6 0 -2.217033 7.248459 8.039959 18 6 0 -0.890469 7.016925 7.770356 19 6 0 3.002405 4.784097 11.310771 20 6 0 0.108637 6.452957 8.693150 21 6 0 -0.127492 6.389824 10.077418 22 6 0 0.814503 5.842544 10.937091 23 6 0 2.027675 5.349319 10.426438 24 6 0 2.278236 5.417618 9.046068 25 6 0 1.327533 5.963595 8.193478 26 6 0 0.043516 9.656813 2.718451 27 6 0 1.171379 9.352200 1.950618 28 6 0 1.279190 9.839575 0.653779 29 6 0 0.298926 10.634784 0.072478 30 6 0 -0.831243 10.946963 0.827569 31 6 0 -0.935952 10.456323 2.121215 32 1 0 4.033120 11.694285 6.108667 33 1 0 0.929632 12.475738 3.439309 34 1 0 0.969613 8.015605 5.317822 35 1 0 -2.229883 8.912521 4.097886 36 1 0 -2.763053 7.040953 8.948126 37 1 0 -1.047261 6.789659 10.491353 38 1 0 0.624951 5.801029 12.004137 39 1 0 3.215356 5.040572 8.651211 40 1 0 1.519345 6.010714 7.128104 41 1 0 1.961428 8.747154 2.374022 42 1 0 0.425345 10.996584 -0.941134 43 1 0 -1.630559 11.562667 0.431338 44 1 0 -0.947150 11.054750 4.847092 45 1 0 -0.264595 10.057663 6.147294 46 1 0 -0.443393 6.472023 3.611719 47 1 0 -2.221461 6.437727 3.582430 48 1 0 -1.328778 7.376740 2.370078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876162 0.000000 3 F 8.765622 5.440916 0.000000 4 O 4.685439 4.251913 4.810667 0.000000 5 N 5.462390 3.916002 5.562810 2.831921 0.000000 6 N 5.937726 5.223661 6.203171 3.087323 1.360874 7 N 7.661239 5.388058 5.456019 4.401419 2.199163 8 N 2.570367 5.242640 7.478746 2.800284 4.349148 9 N 9.369942 12.655512 13.231614 9.027587 10.067568 10 C 7.227572 5.894874 6.092435 4.006108 2.089730 11 C 6.634580 4.077214 5.078097 3.730121 1.354241 12 C 4.103181 3.018826 5.820643 2.433468 1.447425 13 C 4.054339 2.885724 4.896932 1.409361 2.494714 14 C 2.863766 2.999999 5.915132 2.449197 3.858111 15 C 3.748540 3.839174 5.658923 2.942512 5.055841 16 C 1.755066 4.203484 7.210641 2.961396 4.263936 17 C 1.729965 6.298919 9.591434 5.024260 5.907952 18 C 2.560476 6.321227 8.853278 4.118866 5.307413 19 C 8.225615 11.553458 12.341838 8.008236 9.083613 20 C 4.004423 7.603549 9.555901 4.787674 5.991500 21 C 4.727911 8.691305 10.908588 6.116586 6.990748 22 C 6.104776 9.917741 11.708149 6.998210 7.886939 23 C 6.797977 10.193026 11.299023 6.795384 7.919834 24 C 6.321397 9.284975 9.996572 5.625491 7.048138 25 C 5.002459 7.965301 9.056543 4.490840 6.035310 26 C 5.279463 2.385395 3.633957 2.362543 3.012402 27 C 6.458772 3.638623 2.355014 2.655941 3.630935 28 C 7.625942 4.093226 1.347695 4.044637 4.643834 29 C 7.855133 3.629993 2.357001 4.957968 5.126186 30 C 6.921662 2.353769 3.618490 4.807613 4.706237 31 C 5.596590 1.365767 4.075424 3.690962 3.688409 32 H 8.009617 6.969302 6.748025 4.734929 3.132045 33 H 6.828504 3.478142 4.800665 4.199396 2.141369 34 H 4.202535 4.795899 5.765959 0.975168 3.140707 35 H 2.855213 2.270685 6.239367 3.366138 4.147932 36 H 2.465360 7.207526 10.669862 6.086753 6.830428 37 H 4.452792 8.697887 11.430918 6.624503 7.255887 38 H 6.804054 10.777520 12.752813 8.022269 8.739367 39 H 7.145377 9.728765 9.840210 5.802317 7.364684 40 H 4.940694 7.351307 8.053590 3.630724 5.533116 41 H 6.616555 4.527142 2.594883 2.261535 3.733247 42 H 8.889884 4.520053 2.593335 6.000449 6.089498 43 H 7.344597 2.558544 4.520395 5.773774 5.439136 44 H 4.165674 2.311677 6.123477 3.369028 2.082106 45 H 3.516316 3.835490 6.770755 2.743227 2.042968 46 H 4.241938 4.673534 5.551879 2.586825 5.149187 47 H 3.507394 4.419879 6.634008 3.931048 5.969386 48 H 4.640297 3.520199 4.929254 3.328002 5.260932 6 7 8 9 10 6 N 0.000000 7 N 2.273546 0.000000 8 N 4.398704 6.379979 0.000000 9 N 9.039200 11.098617 7.632492 0.000000 10 C 1.324959 1.364619 5.679806 9.774413 0.000000 11 C 2.218022 1.321907 5.631648 11.216229 2.093313 12 C 2.437583 3.611313 3.354982 9.981869 3.476926 13 C 3.307853 4.370093 2.976689 9.999689 4.270357 14 C 4.619125 5.880775 2.483904 10.054194 5.719164 15 C 5.734294 6.877921 3.188204 10.378944 6.743392 16 C 4.700694 6.415482 1.304181 8.896246 5.964388 17 C 5.992519 8.030005 2.312599 7.767777 7.316180 18 C 5.184639 7.321701 1.385051 6.863410 6.487354 19 C 8.119682 10.242921 6.502023 1.147266 8.943005 20 C 5.537591 7.781452 2.467481 5.391183 6.750521 21 C 6.451725 8.722998 3.742746 4.826476 7.627274 22 C 7.158749 9.418688 4.888365 3.501668 8.217779 23 C 7.068975 9.266882 5.102016 2.579611 8.018725 24 C 6.237227 8.378735 4.255735 3.505561 7.180059 25 C 5.419046 7.596376 2.871861 4.830614 6.504401 26 C 4.049980 4.313098 4.446391 11.352393 4.641888 27 C 4.410049 4.341346 5.230042 11.551646 4.721905 28 C 5.494738 4.907410 6.583796 12.877228 5.569802 29 C 6.192333 5.414015 7.245304 13.951236 6.271498 30 C 5.942249 5.387037 6.706443 13.796554 6.210971 31 C 4.939785 4.859674 5.367929 12.561160 5.448063 32 H 2.102962 2.154288 6.295141 9.447579 1.081130 33 H 3.245742 2.150466 6.128693 12.170859 3.153681 34 H 3.130295 4.860190 1.996416 8.149648 4.224720 35 H 5.116202 6.154580 3.325956 10.949899 6.166390 36 H 6.857115 8.925038 3.354243 7.720914 8.169774 37 H 6.836123 9.076140 4.084631 5.630304 8.046365 38 H 7.993008 10.240595 5.848388 3.482045 9.024640 39 H 6.486914 8.494819 4.894054 3.489646 7.294771 40 H 5.008450 7.063265 2.519614 5.645905 6.061501 41 H 4.186881 4.363287 4.992781 10.764838 4.489810 42 H 7.134456 6.129113 8.321058 14.957104 7.089405 43 H 6.737546 6.087109 7.454313 14.693932 6.992981 44 H 3.269858 3.999695 4.068641 10.910622 4.142233 45 H 2.508689 4.204735 2.735047 9.147283 3.751380 46 H 5.600194 6.858342 3.003202 9.650982 6.582178 47 H 6.636619 7.883462 3.488359 10.567489 7.713150 48 H 6.083394 6.880663 4.191955 11.336837 6.946014 11 12 13 14 15 11 C 0.000000 12 C 2.537189 0.000000 13 C 3.344914 1.560973 0.000000 14 C 4.789463 2.564381 1.573164 0.000000 15 C 5.857540 3.936759 2.566796 1.540582 0.000000 16 C 5.448184 2.972858 2.529490 1.507699 2.492940 17 C 7.216190 4.777072 4.830045 3.932150 4.709315 18 C 6.645976 4.362359 4.279824 3.685042 4.377063 19 C 10.273087 8.920098 8.930858 8.938388 9.293474 20 C 7.328605 5.325664 5.285005 4.945196 5.505666 21 C 8.330912 6.373217 6.535444 6.164668 6.803613 22 C 9.189960 7.445775 7.598769 7.361929 7.917631 23 C 9.164138 7.631383 7.630376 7.559582 7.963430 24 C 8.258045 6.778727 6.590063 6.605385 6.891346 25 C 7.297139 5.584598 5.335655 5.241980 5.580629 26 C 3.241840 2.518992 1.528212 2.548697 3.021464 27 C 3.590924 3.579320 2.542371 3.646327 3.700963 28 C 4.243961 4.714474 3.818039 4.797830 4.712051 29 C 4.588212 5.071468 4.360215 5.149686 5.160141 30 C 4.314168 4.386294 3.855340 4.439793 4.695376 31 C 3.651130 3.108843 2.564267 3.133270 3.654481 32 H 3.135982 4.463334 5.198499 6.620290 7.587260 33 H 1.080764 2.873531 3.532085 4.857278 5.869294 34 H 4.256788 2.626025 1.934695 2.544329 3.139528 35 H 4.939312 2.773637 2.175133 1.092675 2.162328 36 H 8.140127 5.734391 5.888999 4.970000 5.711534 37 H 8.598392 6.534975 6.831681 6.334610 7.085991 38 H 10.035943 8.309721 8.562612 8.295655 8.899371 39 H 8.484203 7.230450 6.926492 7.077563 7.228004 40 H 6.733271 5.094402 4.613679 4.611653 4.801994 41 H 3.853527 3.821320 2.738290 3.893885 3.850165 42 H 5.413312 6.116147 5.443413 6.202612 6.130229 43 H 4.988082 5.062596 4.699962 5.107867 5.407610 44 H 2.768498 1.091125 2.192314 2.838964 4.258316 45 H 3.325709 1.090238 2.185685 2.752364 4.192859 46 H 5.995890 4.216590 2.774639 2.168105 1.091670 47 H 6.827349 4.737687 3.522103 2.180217 1.093277 48 H 5.831611 4.259233 2.827181 2.177573 1.092651 16 17 18 19 20 16 C 0.000000 17 C 2.446467 0.000000 18 C 2.239223 1.373341 0.000000 19 C 7.758289 6.634292 5.716163 0.000000 20 C 3.605342 2.543270 1.472352 4.243928 0.000000 21 C 4.739155 3.042150 2.509566 3.727704 1.405682 22 C 5.995368 4.422689 3.783426 2.459037 2.430252 23 C 6.342855 5.226811 4.283835 1.432348 2.811585 24 C 5.549769 4.956982 3.771725 2.460620 2.429740 25 C 4.163344 3.773379 2.491599 3.730138 1.405295 26 C 3.876308 6.263282 5.776078 10.311466 6.779820 27 C 4.903872 7.279226 6.601066 10.575097 7.415980 28 C 6.160748 8.572812 7.957415 11.920520 8.801753 29 C 6.601449 9.015431 8.588416 12.955252 9.583312 30 C 5.881496 8.223011 7.978158 12.750502 9.107515 31 C 4.530041 6.852962 6.613949 11.494901 7.765850 32 H 6.745743 7.909467 6.991468 8.710622 7.039363 33 H 5.728447 7.641461 7.202040 11.199002 8.034349 34 H 2.514047 4.260664 3.236077 7.105654 3.817851 35 H 2.123374 4.278926 4.344463 9.820715 5.712669 36 H 3.505999 1.079798 2.212304 6.626915 2.942338 37 H 4.849299 2.754668 2.734969 4.592768 2.164025 38 H 6.886096 5.087891 4.658305 2.677162 3.413829 39 H 6.188620 5.895697 4.641085 2.680371 3.412959 40 H 3.777468 4.040298 2.689266 4.604211 2.152915 41 H 4.935994 7.197810 6.344087 9.831324 6.973346 42 H 7.667844 10.084177 9.667426 13.976602 10.656654 43 H 6.515393 8.766268 8.664450 13.629946 9.868712 44 H 3.388487 5.127851 4.985250 9.833576 6.089610 45 H 2.559994 3.909709 3.503161 8.071262 4.428836 46 H 2.772470 4.833007 4.217945 8.602210 5.111363 47 H 2.707203 4.530658 4.432351 9.473675 5.616853 48 H 3.445023 5.740470 5.429971 10.267275 6.549868 21 22 23 24 25 21 C 0.000000 22 C 1.387771 0.000000 23 C 2.418514 1.405640 0.000000 24 C 2.792202 2.428795 1.404588 0.000000 25 C 2.418264 2.793791 2.419431 1.388826 0.000000 26 C 8.053375 9.093356 9.050108 7.937473 6.727888 27 C 8.746863 9.654105 9.412535 8.188497 7.104951 28 C 10.133337 11.042586 10.780886 9.538465 8.477772 29 C 10.876596 11.885757 11.752838 10.567015 9.424897 30 C 10.335497 11.444038 11.473679 10.382015 9.151551 31 C 8.971688 10.103006 10.190255 9.147303 7.885451 32 H 7.822977 8.241119 7.932436 7.148740 6.671390 33 H 9.067544 10.011457 10.040494 9.114359 8.072698 34 H 5.147870 6.026810 5.858885 4.728832 3.550809 35 H 6.821939 8.091216 8.418657 7.551291 6.174564 36 H 2.940315 4.265099 5.291324 5.297113 4.296869 37 H 1.084982 2.135854 3.396178 3.876890 3.406209 38 H 2.150604 1.084546 2.158891 3.410356 3.878296 39 H 3.876749 3.410646 2.158088 1.084560 2.150666 40 H 3.399154 3.877302 3.402183 2.146221 1.083528 41 H 8.322434 9.114733 8.740199 7.463403 6.481982 42 H 11.955599 12.954065 12.793778 11.588886 10.468336 43 H 11.048275 12.209381 12.324382 11.280686 10.017521 44 H 7.056181 8.207229 8.516492 7.733807 6.503256 45 H 5.377519 6.471000 6.762697 6.033150 4.845940 46 H 6.473933 7.459197 7.335328 6.168564 4.938339 47 H 6.824358 7.978869 8.128975 7.151170 5.837972 48 H 7.862581 8.963321 8.959975 7.836935 6.554766 26 27 28 29 30 26 C 0.000000 27 C 1.398009 0.000000 28 C 2.413123 1.389586 0.000000 29 C 2.832461 2.435900 1.389671 0.000000 30 C 2.450536 2.795533 2.389652 1.394596 0.000000 31 C 1.398308 2.385170 2.727747 2.398769 1.387520 32 H 5.617988 5.564557 6.385913 7.176512 7.218761 33 H 3.041575 3.468592 3.851068 3.888760 3.501289 34 H 3.210599 3.628396 5.017569 5.901149 5.656705 35 H 2.761368 4.046314 5.003488 5.056181 4.097574 36 H 7.316311 8.353845 9.642002 10.053281 9.215869 37 H 8.356337 9.188750 10.558988 11.187053 10.522289 38 H 10.071202 10.676266 12.065178 12.877732 12.390190 39 H 8.158914 8.225930 9.525654 10.648729 10.605177 40 H 5.909073 6.171950 7.525605 8.523691 8.341976 41 H 2.150464 1.081448 2.148969 3.409423 3.876814 42 H 3.915781 3.409222 2.147433 1.083647 2.170204 43 H 3.415508 3.878819 3.388977 2.170866 1.083973 44 H 2.732538 3.971952 4.900726 4.952375 4.022638 45 H 3.465917 4.491301 5.710477 6.128133 5.423230 46 H 3.343336 3.696237 4.801782 5.514149 5.284601 47 H 4.029776 4.761127 5.692462 6.023903 5.463989 48 H 2.683894 3.213904 3.976523 4.306186 3.920888 31 32 33 34 35 31 C 0.000000 32 H 6.490301 0.000000 33 H 3.048904 4.167466 0.000000 34 H 4.450458 4.852133 4.839752 0.000000 35 H 2.822199 7.141894 4.807574 3.539700 0.000000 36 H 7.849189 8.712289 8.574373 5.297344 5.226076 37 H 9.138710 8.311050 9.272051 5.686488 6.839705 38 H 11.035413 9.005701 10.862820 7.051947 8.963274 39 H 9.444817 7.169739 9.363234 5.000566 8.085504 40 H 7.131680 6.297721 7.466693 2.756613 5.626670 41 H 3.373423 5.188936 4.012702 3.191366 4.534991 42 H 3.394553 7.950001 4.650858 6.953919 6.065086 43 H 2.135921 8.020390 4.054154 6.574213 4.563555 44 H 2.790815 5.177225 2.742876 3.623807 2.606887 45 H 4.101093 4.598954 3.821839 2.526123 3.061663 46 H 4.282390 7.317509 6.161130 2.700003 3.063321 47 H 4.465064 8.551786 6.812301 3.960333 2.527918 48 H 3.114494 7.833785 5.678332 3.792090 2.481115 36 37 38 39 40 36 H 0.000000 37 H 2.321345 0.000000 38 H 4.728127 2.462153 0.000000 39 H 6.311185 4.961384 4.304720 0.000000 40 H 4.765795 4.301821 4.961815 2.477394 0.000000 41 H 8.273493 8.875532 10.158984 7.396904 5.503166 42 H 11.118020 12.270638 13.950401 11.630620 9.548211 43 H 9.708971 11.150146 13.123014 11.557981 9.251635 44 H 6.018850 7.075218 9.016451 8.244278 6.060439 45 H 4.815339 5.492109 7.294713 6.599307 4.530146 46 H 5.846515 6.913386 8.486712 6.389990 4.053407 47 H 5.426591 7.016824 8.912496 7.563303 5.171825 48 H 6.740965 8.147332 9.955653 8.096880 5.711099 41 42 43 44 45 41 H 0.000000 42 H 4.290658 0.000000 43 H 4.960192 2.535916 0.000000 44 H 4.461043 5.949007 4.497100 0.000000 45 H 4.572767 7.183551 6.066552 1.774990 0.000000 46 H 3.534301 6.477255 6.118729 4.772977 4.395216 47 H 4.928516 6.946322 6.045127 4.953801 4.848895 48 H 3.564199 5.210024 4.622961 4.450730 4.752599 46 47 48 46 H 0.000000 47 H 1.778640 0.000000 48 H 1.773159 1.774380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320854 0.0727681 0.0651048 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8834082936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8247666171 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000558 0.000227 -0.000344 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120095 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004150 -0.000006531 -0.000025913 2 9 0.000006865 0.000010956 0.000000657 3 9 0.000005579 -0.000000271 -0.000003213 4 8 0.000025916 0.000051903 0.000030679 5 7 -0.000033952 0.000065416 0.000030118 6 7 0.000013902 -0.000020474 -0.000027176 7 7 0.000006475 -0.000000527 -0.000003383 8 7 -0.000003614 0.000011606 0.000003646 9 7 0.027139287 -0.015856122 0.024747349 10 6 -0.000001460 -0.000001820 -0.000002529 11 6 -0.000000341 -0.000008103 -0.000001396 12 6 0.000003879 -0.000023383 -0.000012417 13 6 -0.000002984 -0.000050384 -0.000003507 14 6 -0.000018300 -0.000001313 0.000007398 15 6 -0.000005740 0.000001527 0.000000491 16 6 -0.000028208 0.000017982 0.000002026 17 6 0.000022222 -0.000020148 -0.000010612 18 6 -0.000038470 0.000001140 -0.000007524 19 6 -0.026547658 0.015518620 -0.024209570 20 6 0.000079114 -0.000033487 0.000070132 21 6 -0.000063058 0.000035470 -0.000128959 22 6 0.000403120 -0.000164237 -0.000155642 23 6 -0.000767905 0.000437980 -0.000702323 24 6 -0.000078523 -0.000038781 0.000458745 25 6 -0.000107845 0.000090530 -0.000036837 26 6 0.000022155 0.000016826 0.000008274 27 6 -0.000006686 -0.000010730 -0.000005154 28 6 -0.000008689 -0.000005428 0.000000423 29 6 0.000010699 0.000016442 0.000006717 30 6 -0.000004794 -0.000007753 -0.000003173 31 6 -0.000000604 0.000000097 0.000001107 32 1 -0.000000068 0.000000128 0.000000007 33 1 -0.000003736 0.000006795 0.000006211 34 1 -0.000032074 -0.000051939 -0.000012727 35 1 0.000015773 0.000013103 -0.000017677 36 1 0.000007529 0.000022566 0.000005401 37 1 -0.000014117 -0.000003341 -0.000011101 38 1 -0.000007715 0.000002124 0.000017955 39 1 0.000015824 -0.000002767 -0.000010423 40 1 -0.000014390 -0.000003242 -0.000006167 41 1 0.000005635 0.000010806 0.000005777 42 1 -0.000006573 -0.000012477 -0.000005588 43 1 0.000000840 0.000001162 0.000000224 44 1 -0.000012334 -0.000017735 -0.000004337 45 1 0.000024071 0.000009518 0.000005517 46 1 0.000004858 0.000004061 -0.000005840 47 1 0.000005517 -0.000004242 0.000007364 48 1 -0.000005270 -0.000001526 -0.000003029 ------------------------------------------------------------------- Cartesian Forces: Max 0.027139287 RMS 0.004665097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004942 RMS 0.002481844 Search for a local minimum. Step number 132 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311963 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31659 -0.00002 0.00000 -0.00002 -0.00002 3.31657 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58093 -0.00000 0.00000 -0.00000 -0.00000 2.58092 R4 2.54677 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66331 -0.00000 0.00000 -0.00000 -0.00000 2.66330 R6 1.84280 0.00001 0.00000 0.00002 0.00002 1.84282 R7 2.57168 -0.00000 0.00000 -0.00000 -0.00000 2.57168 R8 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R9 2.73524 0.00001 0.00000 0.00001 0.00001 2.73525 R10 2.50381 0.00000 0.00000 0.00000 0.00000 2.50381 R11 2.57876 -0.00000 0.00000 -0.00000 -0.00000 2.57875 R12 2.49804 0.00000 0.00000 0.00000 0.00000 2.49805 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61737 0.00000 0.00000 0.00001 0.00001 2.61737 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94981 -0.00000 0.00000 -0.00000 -0.00000 2.94981 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97285 -0.00000 0.00000 -0.00001 -0.00001 2.97284 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91128 -0.00000 0.00000 -0.00000 -0.00000 2.91128 R24 2.84914 -0.00000 0.00000 -0.00000 -0.00000 2.84914 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06486 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59522 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78234 0.00005 0.00000 0.00007 0.00007 2.78241 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65635 -0.00012 0.00000 -0.00014 -0.00014 2.65621 R34 2.65562 -0.00011 0.00000 -0.00014 -0.00014 2.65548 R35 2.62251 0.00012 0.00000 0.00015 0.00015 2.62266 R36 2.05032 0.00001 0.00000 0.00001 0.00001 2.05033 R37 2.65627 -0.00034 0.00000 -0.00042 -0.00042 2.65585 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65429 -0.00034 0.00000 -0.00043 -0.00043 2.65386 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04757 0.00000 0.00000 0.00000 0.00000 2.04758 R43 2.64185 -0.00000 0.00000 -0.00000 -0.00000 2.64185 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63541 0.00000 0.00000 0.00000 0.00000 2.63541 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86832 -0.00001 0.00000 -0.00001 -0.00001 1.86831 A3 1.91208 -0.00000 0.00000 -0.00000 -0.00000 1.91208 A4 2.10175 0.00001 0.00000 0.00001 0.00001 2.10175 A5 2.26507 -0.00000 0.00000 -0.00001 -0.00001 2.26506 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.96719 0.00001 0.00000 0.00002 0.00002 1.96721 A9 2.01418 0.00000 0.00000 0.00000 0.00000 2.01418 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14792 -0.00000 0.00000 -0.00000 -0.00000 2.14792 A12 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14234 A14 2.21194 -0.00000 0.00000 -0.00000 -0.00000 2.21194 A15 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A16 1.90952 -0.00000 0.00000 -0.00001 -0.00001 1.90952 A17 1.85669 0.00000 0.00000 0.00000 0.00000 1.85669 A18 1.92423 -0.00000 0.00000 -0.00000 -0.00000 1.92423 A19 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A20 1.90100 0.00000 0.00000 0.00000 0.00000 1.90101 A21 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A22 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A23 1.86761 0.00000 0.00000 0.00000 0.00000 1.86762 A24 1.91657 -0.00000 0.00000 -0.00000 -0.00000 1.91657 A25 1.90684 0.00000 0.00000 0.00000 0.00000 1.90684 A26 1.92896 -0.00000 0.00000 -0.00000 -0.00000 1.92896 A27 1.93801 0.00000 0.00000 0.00000 0.00000 1.93801 A28 1.92612 -0.00001 0.00000 -0.00001 -0.00001 1.92611 A29 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A30 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A31 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90625 A32 1.89245 0.00001 0.00000 0.00001 0.00001 1.89246 A33 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A34 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92717 0.00000 0.00000 0.00000 0.00000 1.92717 A36 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A37 1.89434 -0.00000 0.00000 -0.00000 -0.00000 1.89434 A38 1.89421 0.00000 0.00000 0.00000 0.00000 1.89421 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 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0.00001 2.09966 A59 2.08739 -0.00002 0.00000 -0.00002 -0.00002 2.08737 A60 2.09475 0.00007 0.00000 0.00009 0.00009 2.09484 A61 2.08866 -0.00003 0.00000 -0.00004 -0.00004 2.08862 A62 2.09977 -0.00004 0.00000 -0.00005 -0.00005 2.09972 A63 2.10872 -0.00002 0.00000 -0.00003 -0.00003 2.10870 A64 2.08060 -0.00000 0.00000 -0.00000 -0.00000 2.08060 A65 2.09384 0.00002 0.00000 0.00003 0.00003 2.09387 A66 2.10451 -0.00000 0.00000 -0.00001 -0.00001 2.10451 A67 2.13483 0.00001 0.00000 0.00001 0.00001 2.13483 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A71 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09442 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12498 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-0.00001 0.00000 -0.00001 -0.00001 -0.00089 D104 3.12837 -0.00001 0.00000 -0.00001 -0.00001 3.12836 D105 -0.02689 0.00001 0.00000 0.00002 0.00002 -0.02687 D106 3.10484 0.00001 0.00000 0.00002 0.00002 3.10486 D107 -3.13285 0.00001 0.00000 0.00001 0.00001 -3.13284 D108 -0.00112 0.00001 0.00000 0.00001 0.00001 -0.00111 D109 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14123 D110 0.00232 0.00000 0.00000 0.00000 0.00000 0.00233 D111 0.01277 0.00000 0.00000 0.00000 0.00000 0.01277 D112 -3.12686 0.00000 0.00000 0.00000 0.00000 -3.12685 D113 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D114 -0.00196 0.00001 0.00000 0.00001 0.00001 -0.00195 D115 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13766 0.00001 0.00000 0.00001 0.00001 3.13767 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D118 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D119 -3.13963 -0.00001 0.00000 -0.00001 -0.00001 -3.13964 D120 0.00203 -0.00001 0.00000 -0.00001 -0.00001 0.00202 D121 3.13363 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D122 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D123 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D124 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032635 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.394675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012437 7.923996 6.659034 2 9 0 -2.052151 10.790890 2.833308 3 9 0 2.376804 9.530545 -0.064878 4 8 0 1.079840 8.397125 4.426862 5 7 0 1.116409 11.145971 5.106853 6 7 0 2.109432 10.852421 5.989862 7 7 0 2.786061 12.453244 4.524068 8 7 0 -0.512238 7.354688 6.481132 9 7 0 3.797906 4.318669 12.037127 10 6 0 3.080305 11.664453 5.598038 11 6 0 1.546283 12.093270 4.239789 12 6 0 -0.121714 10.396358 5.120472 13 6 0 -0.070785 9.166269 4.160825 14 6 0 -1.365741 8.292232 4.345176 15 6 0 -1.340566 7.063501 3.416209 16 6 0 -1.496233 7.843875 5.778738 17 6 0 -2.217705 7.248846 8.039398 18 6 0 -0.891141 7.017240 7.769905 19 6 0 3.001791 4.783994 11.310971 20 6 0 0.107897 6.453212 8.692791 21 6 0 -0.128275 6.390046 10.076973 22 6 0 0.813749 5.842673 10.936683 23 6 0 2.026756 5.349483 10.426215 24 6 0 2.277373 5.417783 9.046086 25 6 0 1.326769 5.963821 8.193298 26 6 0 0.043386 9.657058 2.718076 27 6 0 1.171286 9.352352 1.950336 28 6 0 1.279239 9.839702 0.653498 29 6 0 0.299084 10.634981 0.072110 30 6 0 -0.831118 10.947261 0.827109 31 6 0 -0.935970 10.456644 2.120752 32 1 0 4.032881 11.694276 6.108479 33 1 0 0.929541 12.475960 3.439021 34 1 0 0.969120 8.015740 5.317511 35 1 0 -2.230176 8.912920 4.097309 36 1 0 -2.763797 7.041384 8.947529 37 1 0 -1.048053 6.789895 10.490884 38 1 0 0.624135 5.801140 12.003730 39 1 0 3.214529 5.040696 8.651320 40 1 0 1.518710 6.010920 7.127944 41 1 0 1.961255 8.747251 2.373811 42 1 0 0.425609 10.996752 -0.941500 43 1 0 -1.630353 11.563025 0.430807 44 1 0 -0.947372 11.055043 4.846657 45 1 0 -0.264956 10.057908 6.146898 46 1 0 -0.443812 6.472302 3.611297 47 1 0 -2.221880 6.438123 3.581867 48 1 0 -1.329038 7.377072 2.369581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876209 0.000000 3 F 8.765610 5.440918 0.000000 4 O 4.685421 4.251928 4.810664 0.000000 5 N 5.462395 3.915974 5.562823 2.831939 0.000000 6 N 5.937761 5.223638 6.203122 3.087314 1.360872 7 N 7.661249 5.387985 5.456013 4.401447 2.199167 8 N 2.570361 5.242656 7.478715 2.800253 4.349134 9 N 9.396970 12.681605 13.252989 9.051952 10.091144 10 C 7.227602 5.894823 6.092380 4.006113 2.089731 11 C 6.634571 4.077145 5.078137 3.730155 1.354241 12 C 4.103173 3.018834 5.820660 2.433466 1.447429 13 C 4.054332 2.885742 4.896934 1.409360 2.494718 14 C 2.863764 3.000033 5.915120 2.449192 3.858115 15 C 3.748536 3.839213 5.658897 2.942505 5.055844 16 C 1.755054 4.203510 7.210626 2.961386 4.263937 17 C 1.729980 6.298957 9.591400 5.024217 5.907937 18 C 2.560495 6.321263 8.853248 4.118833 5.307403 19 C 8.226242 11.554042 12.342216 8.008718 9.084080 20 C 4.004479 7.603604 9.555872 4.787653 5.991497 21 C 4.727970 8.691341 10.908496 6.116507 6.990719 22 C 6.104907 9.917808 11.708026 6.998128 7.886919 23 C 6.798031 10.193067 11.298975 6.795366 7.919824 24 C 6.321488 9.285131 9.996718 5.625637 7.048229 25 C 5.002495 7.965374 9.056576 4.490878 6.035319 26 C 5.279461 2.385399 3.633962 2.362545 3.012390 27 C 6.458760 3.638623 2.355019 2.655938 3.630933 28 C 7.625934 4.093224 1.347699 4.044634 4.643836 29 C 7.855138 3.629990 2.357003 4.957968 5.126184 30 C 6.921679 2.353765 3.618493 4.807616 4.706225 31 C 5.596608 1.365765 4.075428 3.690969 3.688390 32 H 8.009659 6.969252 6.747938 4.734923 3.132045 33 H 6.828473 3.478050 4.800765 4.199442 2.141367 34 H 4.202487 4.795915 5.765962 0.975176 3.140767 35 H 2.855230 2.270719 6.239353 3.366133 4.147930 36 H 2.465366 7.207561 10.669826 6.086707 6.830405 37 H 4.452871 8.697967 11.430876 6.624460 7.255900 38 H 6.804185 10.777604 12.752710 8.022202 8.739363 39 H 7.145469 9.728921 9.840357 5.802462 7.364764 40 H 4.940752 7.351398 8.053619 3.630761 5.533119 41 H 6.616532 4.527143 2.594887 2.261526 3.733247 42 H 8.889888 4.520049 2.593336 6.000449 6.089502 43 H 7.344624 2.558538 4.520397 5.773779 5.439121 44 H 4.165652 2.311684 6.123513 3.369027 2.082105 45 H 3.516321 3.835519 6.770758 2.743209 2.042974 46 H 4.241928 4.673567 5.551846 2.586814 5.149191 47 H 3.507386 4.419924 6.633983 3.931038 5.969387 48 H 4.640299 3.520240 4.929230 3.328004 5.260938 6 7 8 9 10 6 N 0.000000 7 N 2.273546 0.000000 8 N 4.398709 6.379980 0.000000 9 N 9.061472 11.119406 7.659232 0.000000 10 C 1.324959 1.364618 5.679815 9.794762 0.000000 11 C 2.218018 1.321909 5.631634 11.238893 2.093310 12 C 2.437590 3.611319 3.354946 10.007090 3.476932 13 C 3.307844 4.370094 2.976664 10.025075 4.270348 14 C 4.619133 5.880772 2.483901 10.080604 5.719167 15 C 5.734291 6.877916 3.188208 10.404722 6.743384 16 C 4.700717 6.415490 1.304188 8.923139 5.964408 17 C 5.992534 8.030004 2.312576 7.794572 7.316196 18 C 5.184651 7.321708 1.385053 6.890474 6.487370 19 C 8.120117 10.243338 6.502631 1.173725 8.943404 20 C 5.537599 7.781464 2.467521 5.418212 6.750536 21 C 6.451712 8.722985 3.742730 4.852598 7.627267 22 C 7.158729 9.418667 4.888391 3.526862 8.217757 23 C 7.068973 9.266892 5.102059 2.606644 8.018734 24 C 6.237307 8.378849 4.255880 3.530779 7.180155 25 C 5.419050 7.596406 2.871928 4.856755 6.504419 26 C 4.049942 4.313065 4.446372 11.377150 4.641842 27 C 4.410000 4.341327 5.230013 11.574993 4.721853 28 C 5.494689 4.907384 6.583768 12.900097 5.569742 29 C 6.192288 5.413969 7.245284 13.974949 6.271434 30 C 5.942210 5.386973 6.706433 13.821382 6.210907 31 C 4.939749 4.859614 5.367923 12.586454 5.448007 32 H 2.102962 2.154287 6.295158 9.465921 1.081130 33 H 3.245738 2.150467 6.128670 12.194111 3.153678 34 H 3.130355 4.860274 1.996353 8.174571 4.224796 35 H 5.116211 6.154563 3.325959 10.976594 6.166387 36 H 6.857125 8.925030 3.354219 7.746918 8.169785 37 H 6.836156 9.076169 4.084629 5.655188 8.046402 38 H 7.993006 10.240593 5.848413 3.503093 9.024638 39 H 6.486967 8.494920 4.894187 3.510747 7.294841 40 H 5.008424 7.063277 2.519688 5.670849 6.061487 41 H 4.186827 4.363289 4.992743 10.787275 4.489763 42 H 7.134415 6.129073 8.321037 14.980452 7.089343 43 H 6.737511 6.087035 7.454309 14.719150 6.992915 44 H 3.269867 3.999694 4.068597 10.936145 4.142238 45 H 2.508711 4.204749 2.735006 9.172814 3.751400 46 H 5.600185 6.858345 3.003206 9.675997 6.582171 47 H 6.636621 7.883457 3.488367 10.593457 7.713147 48 H 6.083385 6.880652 4.191959 11.362255 6.945997 11 12 13 14 15 11 C 0.000000 12 C 2.537189 0.000000 13 C 3.344919 1.560972 0.000000 14 C 4.789456 2.564379 1.573162 0.000000 15 C 5.857539 3.936756 2.566794 1.540581 0.000000 16 C 5.448177 2.972841 2.529480 1.507698 2.492942 17 C 7.216168 4.777043 4.830020 3.932146 4.709309 18 C 6.645964 4.362333 4.279809 3.685053 4.377075 19 C 10.273541 8.920605 8.931385 8.938980 9.294056 20 C 7.328604 5.325653 5.285008 4.945236 5.505707 21 C 8.330884 6.373184 6.535405 6.164668 6.803599 22 C 9.189938 7.445767 7.598746 7.361962 7.917640 23 C 9.164136 7.631368 7.630376 7.559619 7.963472 24 C 8.258155 6.778811 6.590202 6.605550 6.891544 25 C 7.297162 5.584599 5.335697 5.242056 5.580730 26 C 3.241827 2.518994 1.528213 2.548695 3.021465 27 C 3.590940 3.579324 2.542367 3.646316 3.700949 28 C 4.243979 4.714487 3.818039 4.797819 4.712031 29 C 4.588209 5.071486 4.360220 5.149681 5.160128 30 C 4.314135 4.386310 3.855348 4.439797 4.695377 31 C 3.651087 3.108853 2.564276 3.133280 3.654494 32 H 3.135980 4.463341 5.198486 6.620293 7.587248 33 H 1.080764 2.873527 3.532097 4.857264 5.869294 34 H 4.256860 2.626039 1.934694 2.544300 3.139484 35 H 4.939289 2.773637 2.175129 1.092675 2.162325 36 H 8.140096 5.734354 5.888971 4.969993 5.711530 37 H 8.598405 6.534983 6.831679 6.334640 7.086003 38 H 10.035937 8.309726 8.562602 8.295697 8.899388 39 H 8.484307 7.230527 6.926629 7.077728 7.228210 40 H 6.733290 5.094409 4.613731 4.611750 4.802121 41 H 3.853559 3.821316 2.738281 3.893870 3.850147 42 H 5.413318 6.116170 5.443418 6.202604 6.130209 43 H 4.988038 5.062614 4.699971 5.107875 5.407616 44 H 2.768487 1.091124 2.192313 2.838951 4.258308 45 H 3.325711 1.090237 2.185682 2.752371 4.192860 46 H 5.995896 4.216584 2.774633 2.168104 1.091670 47 H 6.827343 4.737682 3.522099 2.180214 1.093277 48 H 5.831610 4.259240 2.827187 2.177577 1.092653 16 17 18 19 20 16 C 0.000000 17 C 2.446459 0.000000 18 C 2.239242 1.373332 0.000000 19 C 7.758910 6.634894 5.716769 0.000000 20 C 3.605396 2.543301 1.472387 4.244499 0.000000 21 C 4.739172 3.042198 2.509562 3.728198 1.405605 22 C 5.995433 4.422816 3.783483 2.459353 2.430234 23 C 6.342907 5.226846 4.283867 1.432922 2.811582 24 C 5.549917 4.957009 3.771787 2.460929 2.429724 25 C 4.163417 3.773363 2.491602 3.730626 1.405221 26 C 3.876301 6.263265 5.776068 10.311972 6.779824 27 C 4.903858 7.279195 6.601041 10.575544 7.415963 28 C 6.160735 8.572786 7.957392 11.920951 8.801737 29 C 6.601443 9.015421 8.588407 12.955719 9.583313 30 C 5.881498 8.223017 7.978163 12.751016 9.107534 31 C 4.530046 6.852968 6.613958 11.495435 7.765875 32 H 6.745771 7.909496 6.991495 8.710974 7.039384 33 H 5.728426 7.641423 7.202018 11.199471 8.034344 34 H 2.514007 4.260592 3.236017 7.106159 3.817815 35 H 2.123377 4.278943 4.344488 9.821324 5.712722 36 H 3.505987 1.079796 2.212289 6.627493 2.942357 37 H 4.849335 2.754724 2.734965 4.593193 2.163958 38 H 6.886163 5.088009 4.658351 2.677265 3.413798 39 H 6.188765 5.895722 4.641136 2.680466 3.412929 40 H 3.777560 4.040297 2.689270 4.604627 2.152849 41 H 4.935974 7.197763 6.344046 9.831731 6.973310 42 H 7.667836 10.084167 9.667415 13.977056 10.656653 43 H 6.515400 8.766286 8.664465 13.630480 9.868742 44 H 3.388454 5.127814 4.985218 9.834089 6.089597 45 H 2.559985 3.909682 3.503130 8.071768 4.428817 46 H 2.772473 4.832990 4.217948 8.602763 5.111392 47 H 2.707203 4.530658 4.432370 9.474276 5.616906 48 H 3.445028 5.740470 5.429985 10.267842 6.549907 21 22 23 24 25 21 C 0.000000 22 C 1.387850 0.000000 23 C 2.418449 1.405417 0.000000 24 C 2.791982 2.428391 1.404361 0.000000 25 C 2.418068 2.793569 2.419362 1.388903 0.000000 26 C 8.053335 9.093322 9.050103 7.937623 6.727937 27 C 8.746791 9.654021 9.412508 8.188647 7.104991 28 C 10.133266 11.042500 10.780855 9.538614 8.477812 29 C 10.876552 11.885708 11.752822 10.567168 9.424944 30 C 10.335481 11.444033 11.473683 10.382169 9.151606 31 C 8.971679 10.103013 10.190267 9.147455 7.885509 32 H 7.822980 8.241094 7.932451 7.148826 6.671404 33 H 9.067509 10.011435 10.040489 9.114477 8.072725 34 H 5.147779 6.026728 5.858871 4.728972 3.550836 35 H 6.821968 8.091287 8.418704 7.551448 6.174638 36 H 2.940385 4.265265 5.291355 5.297092 4.296829 37 H 1.084986 2.135949 3.396089 3.876673 3.406036 38 H 2.150656 1.084559 2.158678 3.409958 3.878086 39 H 3.876541 3.410248 2.157871 1.084572 2.150717 40 H 3.398980 3.877082 3.402087 2.146311 1.083530 41 H 8.322334 9.114610 8.740155 7.463547 6.482012 42 H 11.955553 12.954011 12.793758 11.589037 10.468381 43 H 11.048279 12.209402 12.324395 11.280840 10.017581 44 H 7.056155 8.207239 8.516473 7.733879 6.503251 45 H 5.377488 6.471001 6.762674 6.033199 4.845915 46 H 6.473893 7.459167 7.335362 6.168775 4.938445 47 H 6.824360 7.978904 8.129030 7.151367 5.838079 48 H 7.862566 8.963323 8.960012 7.837138 6.554866 26 27 28 29 30 26 C 0.000000 27 C 1.398009 0.000000 28 C 2.413125 1.389586 0.000000 29 C 2.832464 2.435899 1.389671 0.000000 30 C 2.450538 2.795531 2.389651 1.394596 0.000000 31 C 1.398310 2.385169 2.727747 2.398770 1.387520 32 H 5.617933 5.564485 6.385829 7.176427 7.218684 33 H 3.041585 3.468652 3.851140 3.888800 3.501275 34 H 3.210603 3.628398 5.017572 5.901153 5.656711 35 H 2.761360 4.046299 5.003474 5.056173 4.097575 36 H 7.316291 8.353811 9.641974 10.053270 9.215874 37 H 8.356339 9.188722 10.558966 11.187060 10.522324 38 H 10.071184 10.676198 12.065111 12.877703 12.390205 39 H 8.159065 8.226081 9.525805 10.648882 10.605331 40 H 5.909132 6.171993 7.525647 8.523745 8.342043 41 H 2.150462 1.081448 2.148970 3.409423 3.876813 42 H 3.915784 3.409222 2.147432 1.083647 2.170205 43 H 3.415510 3.878817 3.388976 2.170866 1.083973 44 H 2.732548 3.971970 4.900758 4.952414 4.022673 45 H 3.465917 4.491295 5.710481 6.128149 5.423251 46 H 3.343333 3.696218 4.801756 5.514131 5.284597 47 H 4.029778 4.761114 5.692444 6.023892 5.463994 48 H 2.683903 3.213895 3.976505 4.306173 3.920892 31 32 33 34 35 31 C 0.000000 32 H 6.490237 0.000000 33 H 3.048868 4.167464 0.000000 34 H 4.450466 4.852205 4.839819 0.000000 35 H 2.822203 7.141893 4.807536 3.539677 0.000000 36 H 7.849193 8.712316 8.574323 5.297270 5.226091 37 H 9.138748 8.311096 9.272054 5.686428 6.839769 38 H 11.035438 9.005697 10.862814 7.051878 8.963355 39 H 9.444970 7.169789 9.363353 5.000703 8.085662 40 H 7.131752 6.297691 7.466727 2.756632 5.626765 41 H 3.373422 5.188867 4.012776 3.191365 4.534973 42 H 3.394555 7.949916 4.650910 6.953923 6.065076 43 H 2.135922 8.020313 4.054116 6.574220 4.563560 44 H 2.790836 5.177233 2.742854 3.623811 2.606875 45 H 4.101110 4.598976 3.821831 2.526118 3.061683 46 H 4.282398 7.317494 6.161143 2.699953 3.063318 47 H 4.465080 8.551781 6.812293 3.960280 2.527918 48 H 3.114512 7.833760 5.678339 3.792060 2.481114 36 37 38 39 40 36 H 0.000000 37 H 2.321415 0.000000 38 H 4.728282 2.462225 0.000000 39 H 6.311171 4.961180 4.304308 0.000000 40 H 4.765775 4.301679 4.961608 2.477461 0.000000 41 H 8.273443 8.875474 10.158877 7.397051 5.503193 42 H 11.118009 12.270644 13.950367 11.630772 9.548262 43 H 9.708990 11.150201 13.123055 11.558135 9.251709 44 H 6.018805 7.075233 9.016475 8.244347 6.060446 45 H 4.815304 5.492118 7.294726 6.599345 4.530124 46 H 5.846499 6.913370 8.486689 6.390210 4.053538 47 H 5.426594 7.016845 8.912537 7.563511 5.171960 48 H 6.740966 8.147349 9.955665 8.097092 5.711222 41 42 43 44 45 41 H 0.000000 42 H 4.290658 0.000000 43 H 4.960191 2.535917 0.000000 44 H 4.461051 5.949053 4.497137 0.000000 45 H 4.572747 7.183571 6.066579 1.774992 0.000000 46 H 3.534277 6.477229 6.118730 4.772966 4.395206 47 H 4.928498 6.946304 6.045139 4.953788 4.848895 48 H 3.564188 5.210002 4.622969 4.450736 4.752608 46 47 48 46 H 0.000000 47 H 1.778640 0.000000 48 H 1.773159 1.774382 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319442 0.0727157 0.0650538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0118457354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9532181787 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000514 -0.000244 0.000374 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157095 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002493 -0.000021766 0.000006656 2 9 0.000003906 0.000008690 0.000005630 3 9 -0.000001929 0.000001443 0.000002550 4 8 0.000020722 0.000041592 0.000043517 5 7 -0.000040156 0.000061893 0.000028886 6 7 0.000015120 -0.000024807 -0.000022332 7 7 -0.000001828 -0.000004649 -0.000003666 8 7 0.000004246 0.000000088 -0.000001890 9 7 -0.015868575 0.009273701 -0.014471590 10 6 0.000001135 -0.000002531 -0.000000171 11 6 0.000002994 -0.000002089 -0.000005683 12 6 0.000010276 -0.000018722 -0.000014427 13 6 0.000001732 -0.000040858 -0.000005618 14 6 -0.000019065 0.000002860 0.000004010 15 6 -0.000007245 -0.000004107 0.000003107 16 6 0.000003499 0.000009049 0.000003640 17 6 -0.000016279 -0.000007925 -0.000002963 18 6 0.000020039 -0.000012928 0.000002346 19 6 0.015525204 -0.009067826 0.014159199 20 6 -0.000041433 0.000030626 -0.000040377 21 6 0.000029466 -0.000038303 0.000071804 22 6 -0.000235101 0.000100158 0.000091705 23 6 0.000442943 -0.000269604 0.000409175 24 6 0.000038336 0.000005781 -0.000270164 25 6 0.000084980 -0.000001771 0.000028410 26 6 0.000019288 0.000016324 0.000005227 27 6 -0.000005305 -0.000012784 -0.000003853 28 6 -0.000000368 -0.000007245 -0.000004382 29 6 0.000008842 0.000016673 0.000007245 30 6 -0.000003847 -0.000008126 -0.000003559 31 6 0.000001973 0.000000004 -0.000000656 32 1 -0.000000421 0.000000127 0.000000111 33 1 -0.000003599 0.000007395 0.000005947 34 1 -0.000023374 -0.000041533 -0.000027455 35 1 0.000014836 0.000014294 -0.000017013 36 1 0.000003098 0.000023260 0.000009249 37 1 0.000001108 -0.000013270 0.000005644 38 1 0.000004683 0.000000720 -0.000010281 39 1 -0.000008037 0.000004772 0.000006734 40 1 0.000003629 -0.000011191 0.000002564 41 1 0.000006379 0.000010931 0.000004130 42 1 -0.000006462 -0.000012285 -0.000005076 43 1 0.000001029 0.000001093 0.000000398 44 1 -0.000013182 -0.000018139 -0.000004539 45 1 0.000024898 0.000012240 0.000007759 46 1 0.000004867 0.000004284 -0.000006774 47 1 0.000005098 -0.000005689 0.000005522 48 1 -0.000005628 0.000000152 0.000001307 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868575 RMS 0.002727954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393080 RMS 0.001451283 Search for a local minimum. Step number 133 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312140 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31657 0.00001 0.00000 0.00002 0.00002 3.31659 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58092 0.00000 0.00000 0.00000 0.00000 2.58093 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54677 R5 2.66330 0.00000 0.00000 0.00000 0.00000 2.66331 R6 1.84282 -0.00001 0.00000 -0.00001 -0.00001 1.84280 R7 2.57168 0.00000 0.00000 0.00000 0.00000 2.57168 R8 2.55914 0.00000 0.00000 0.00000 0.00000 2.55915 R9 2.73525 -0.00000 0.00000 -0.00001 -0.00001 2.73524 R10 2.50381 -0.00000 0.00000 -0.00000 -0.00000 2.50381 R11 2.57875 0.00000 0.00000 0.00000 0.00000 2.57876 R12 2.49805 -0.00000 0.00000 -0.00001 -0.00001 2.49804 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61737 -0.00000 0.00000 -0.00000 -0.00000 2.61737 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94981 0.00000 0.00000 0.00000 0.00000 2.94981 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97284 0.00000 0.00000 0.00001 0.00001 2.97285 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91128 0.00000 0.00000 0.00000 0.00000 2.91128 R24 2.84914 -0.00000 0.00000 -0.00000 -0.00000 2.84914 R25 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59522 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78241 -0.00003 0.00000 -0.00007 -0.00007 2.78234 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65621 0.00007 0.00000 0.00015 0.00015 2.65635 R34 2.65548 0.00007 0.00000 0.00014 0.00014 2.65562 R35 2.62266 -0.00007 0.00000 -0.00015 -0.00015 2.62251 R36 2.05033 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R37 2.65585 0.00020 0.00000 0.00042 0.00042 2.65627 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65386 0.00020 0.00000 0.00043 0.00043 2.65429 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R43 2.64185 0.00000 0.00000 0.00000 0.00000 2.64185 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63541 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86831 0.00000 0.00000 0.00000 0.00000 1.86831 A3 1.91208 0.00000 0.00000 0.00000 0.00000 1.91208 A4 2.10175 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A5 2.26506 -0.00000 0.00000 -0.00000 -0.00000 2.26506 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.96721 -0.00001 0.00000 -0.00001 -0.00001 1.96720 A9 2.01418 -0.00000 0.00000 -0.00000 -0.00000 2.01418 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14792 0.00000 0.00000 0.00000 0.00000 2.14792 A12 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A13 2.14234 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21194 0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A16 1.90952 -0.00000 0.00000 -0.00000 -0.00000 1.90951 A17 1.85669 -0.00000 0.00000 -0.00000 -0.00000 1.85669 A18 1.92423 -0.00000 0.00000 -0.00000 -0.00000 1.92423 A19 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A20 1.90101 0.00000 0.00000 0.00001 0.00001 1.90101 A21 1.91840 -0.00000 0.00000 -0.00001 -0.00001 1.91840 A22 1.92486 0.00000 0.00000 0.00001 0.00001 1.92486 A23 1.86762 0.00000 0.00000 0.00000 0.00000 1.86762 A24 1.91657 0.00000 0.00000 0.00000 0.00000 1.91657 A25 1.90684 0.00000 0.00000 0.00001 0.00001 1.90685 A26 1.92896 -0.00001 0.00000 -0.00001 -0.00001 1.92895 A27 1.93801 0.00000 0.00000 0.00000 0.00000 1.93801 A28 1.92611 0.00001 0.00000 0.00001 0.00001 1.92612 A29 1.88497 -0.00001 0.00000 -0.00001 -0.00001 1.88496 A30 1.91514 -0.00000 0.00000 -0.00001 -0.00001 1.91513 A31 1.90625 0.00000 0.00000 0.00000 0.00000 1.90626 A32 1.89246 0.00000 0.00000 0.00001 0.00001 1.89246 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A35 1.92717 -0.00000 0.00000 -0.00000 -0.00000 1.92717 A36 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90215 A37 1.89434 -0.00000 0.00000 -0.00000 -0.00000 1.89434 A38 1.89421 0.00000 0.00000 0.00000 0.00000 1.89421 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A41 2.16317 0.00000 0.00000 0.00000 0.00000 2.16317 A42 1.93156 -0.00001 0.00000 -0.00001 -0.00001 1.93154 A43 2.11030 0.00000 0.00000 0.00000 0.00000 2.11030 A44 2.24100 0.00001 0.00000 0.00001 0.00001 2.24101 A45 1.98860 0.00001 0.00000 0.00002 0.00002 1.98862 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21057 -0.00000 0.00000 -0.00001 -0.00001 2.21056 A48 2.11818 -0.00002 0.00000 -0.00004 -0.00004 2.11813 A49 2.09341 -0.00002 0.00000 -0.00005 -0.00005 2.09336 A50 2.07160 0.00004 0.00000 0.00009 0.00009 2.07169 A51 2.11028 0.00001 0.00000 0.00003 0.00003 2.11031 A52 2.09619 0.00000 0.00000 0.00000 0.00000 2.09619 A53 2.07653 -0.00002 0.00000 -0.00004 -0.00004 2.07649 A54 2.09353 -0.00004 0.00000 -0.00009 -0.00009 2.09344 A55 2.10121 0.00002 0.00000 0.00005 0.00005 2.10125 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09613 A58 2.09966 -0.00000 0.00000 -0.00001 -0.00001 2.09966 A59 2.08737 0.00001 0.00000 0.00002 0.00002 2.08739 A60 2.09484 -0.00004 0.00000 -0.00009 -0.00009 2.09475 A61 2.08862 0.00002 0.00000 0.00004 0.00004 2.08866 A62 2.09972 0.00002 0.00000 0.00005 0.00005 2.09977 A63 2.10870 0.00001 0.00000 0.00003 0.00003 2.10872 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 A65 2.09387 -0.00002 0.00000 -0.00003 -0.00003 2.09384 A66 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A67 2.13483 -0.00000 0.00000 -0.00001 -0.00001 2.13483 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A71 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A77 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A82 2.05065 0.00000 0.00000 0.00000 0.00000 2.05065 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13966 -0.00000 0.00000 -0.00001 -0.00001 3.13965 A85 3.14457 0.00000 0.00000 0.00000 0.00000 3.14458 D1 -0.00052 0.00000 0.00000 0.00001 0.00001 -0.00051 D2 3.13325 -0.00000 0.00000 -0.00000 -0.00000 3.13325 D3 0.00760 -0.00000 0.00000 -0.00001 -0.00001 0.00760 D4 -3.10870 -0.00001 0.00000 -0.00003 -0.00003 -3.10873 D5 1.16255 0.00003 0.00000 0.00007 0.00007 1.16262 D6 -0.95305 0.00003 0.00000 0.00006 0.00006 -0.95298 D7 -3.05193 0.00004 0.00000 0.00007 0.00007 -3.05186 D8 0.01084 0.00000 0.00000 0.00000 0.00000 0.01084 D9 3.06239 -0.00001 0.00000 -0.00003 -0.00003 3.06236 D10 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0.00000 -0.00000 -0.00000 0.01297 D29 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13917 D30 0.90063 0.00002 0.00000 0.00004 0.00004 0.90067 D31 3.02119 0.00002 0.00000 0.00005 0.00005 3.02124 D32 -1.14375 0.00002 0.00000 0.00004 0.00004 -1.14371 D33 3.03112 0.00002 0.00000 0.00004 0.00004 3.03115 D34 -1.13151 0.00002 0.00000 0.00004 0.00004 -1.13147 D35 0.98674 0.00001 0.00000 0.00003 0.00003 0.98678 D36 -1.15771 0.00002 0.00000 0.00004 0.00004 -1.15766 D37 0.96285 0.00002 0.00000 0.00005 0.00005 0.96291 D38 3.08111 0.00002 0.00000 0.00004 0.00004 3.08115 D39 -1.01855 0.00001 0.00000 0.00001 0.00001 -1.01854 D40 1.10911 0.00000 0.00000 0.00001 0.00001 1.10912 D41 -3.10816 0.00001 0.00000 0.00002 0.00002 -3.10815 D42 -3.13524 0.00001 0.00000 0.00001 0.00001 -3.13522 D43 -1.00758 0.00000 0.00000 0.00001 0.00001 -1.00757 D44 1.05833 0.00001 0.00000 0.00002 0.00002 1.05835 D45 1.04302 0.00001 0.00000 0.00001 0.00001 1.04304 D46 -3.11250 0.00000 0.00000 0.00001 0.00001 -3.11249 D47 -1.04659 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0.00003 0.00003 -1.78842 D66 1.34450 0.00001 0.00000 0.00002 0.00002 1.34451 D67 0.29231 0.00001 0.00000 0.00003 0.00003 0.29234 D68 -2.85793 0.00001 0.00000 0.00002 0.00002 -2.85791 D69 -0.01307 0.00000 0.00000 0.00001 0.00001 -0.01307 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10083 0.00002 0.00000 0.00003 0.00003 3.10087 D72 -0.02930 0.00001 0.00000 0.00003 0.00003 -0.02928 D73 2.87542 0.00002 0.00000 0.00005 0.00005 2.87546 D74 -0.26661 0.00002 0.00000 0.00004 0.00004 -0.26657 D75 -0.27819 0.00002 0.00000 0.00005 0.00005 -0.27814 D76 2.86296 0.00002 0.00000 0.00005 0.00005 2.86301 D77 3.12879 -0.00000 0.00000 -0.00000 -0.00000 3.12879 D78 -0.03429 0.00000 0.00000 0.00000 0.00000 -0.03429 D79 -0.01237 0.00000 0.00000 0.00000 0.00000 -0.01236 D80 3.10773 0.00000 0.00000 0.00001 0.00001 3.10774 D81 -3.13213 0.00000 0.00000 0.00001 0.00001 -3.13213 D82 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D83 0.00903 0.00000 0.00000 0.00000 0.00000 0.00904 D84 -3.13865 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0.00000 -0.00003 -0.00003 0.02171 D103 -0.00089 -0.00001 0.00000 -0.00001 -0.00001 -0.00091 D104 3.12836 -0.00001 0.00000 -0.00001 -0.00001 3.12835 D105 -0.02687 0.00001 0.00000 0.00003 0.00003 -0.02684 D106 3.10486 0.00001 0.00000 0.00003 0.00003 3.10489 D107 -3.13284 0.00001 0.00000 0.00001 0.00001 -3.13283 D108 -0.00111 0.00001 0.00000 0.00001 0.00001 -0.00110 D109 -3.14123 0.00000 0.00000 0.00001 0.00001 -3.14122 D110 0.00233 0.00000 0.00000 0.00001 0.00001 0.00233 D111 0.01277 0.00000 0.00000 0.00001 0.00001 0.01278 D112 -3.12685 0.00000 0.00000 0.00000 0.00000 -3.12685 D113 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D114 -0.00195 0.00001 0.00000 0.00001 0.00001 -0.00194 D115 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00169 D116 3.13767 0.00001 0.00000 0.00001 0.00001 3.13769 D117 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D118 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D119 -3.13964 -0.00001 0.00000 -0.00002 -0.00002 -3.13965 D120 0.00202 -0.00001 0.00000 -0.00001 -0.00001 0.00200 D121 3.13363 -0.00000 0.00000 -0.00000 -0.00000 3.13362 D122 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00172 D123 -0.00802 -0.00000 0.00000 -0.00001 -0.00001 -0.00803 D124 -3.13992 -0.00000 0.00000 -0.00001 -0.00001 -3.13993 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032686 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-5.646434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.011903 7.923517 6.659629 2 9 0 -2.052030 10.790565 2.833955 3 9 0 2.376664 9.530426 -0.064716 4 8 0 1.080233 8.396949 4.427171 5 7 0 1.116668 11.145815 5.107158 6 7 0 2.109847 10.852291 5.990004 7 7 0 2.786141 12.453222 4.524174 8 7 0 -0.511667 7.354396 6.481570 9 7 0 3.780609 4.329325 12.020548 10 6 0 3.080604 11.664405 5.598067 11 6 0 1.546348 12.093179 4.240066 12 6 0 -0.121383 10.396094 5.120914 13 6 0 -0.070463 9.166023 4.161241 14 6 0 -1.365359 8.291907 4.345680 15 6 0 -1.340181 7.063184 3.416703 16 6 0 -1.495732 7.843522 5.779244 17 6 0 -2.217063 7.248414 8.039935 18 6 0 -0.890490 7.016906 7.770353 19 6 0 3.002376 4.784117 11.310804 20 6 0 0.108614 6.452951 8.693157 21 6 0 -0.127571 6.389718 10.077412 22 6 0 0.814422 5.842447 10.937093 23 6 0 2.027644 5.349322 10.426462 24 6 0 2.278256 5.417712 9.046106 25 6 0 1.327560 5.963691 8.193509 26 6 0 0.043546 9.656833 2.718487 27 6 0 1.171383 9.352187 1.950630 28 6 0 1.279165 9.839530 0.653776 29 6 0 0.298901 10.634750 0.072488 30 6 0 -0.831233 10.946978 0.827611 31 6 0 -0.935914 10.456368 2.121270 32 1 0 4.033257 11.694271 6.108362 33 1 0 0.929459 12.475862 3.439408 34 1 0 0.969586 8.015496 5.317792 35 1 0 -2.229840 8.912556 4.097875 36 1 0 -2.763089 7.040926 8.948102 37 1 0 -1.047387 6.789458 10.491333 38 1 0 0.624828 5.800860 12.004129 39 1 0 3.215414 5.040744 8.651265 40 1 0 1.519412 6.010871 7.128146 41 1 0 1.961433 8.747136 2.374025 42 1 0 0.425288 10.996506 -0.941143 43 1 0 -1.630544 11.562697 0.431393 44 1 0 -0.947129 11.054713 4.847202 45 1 0 -0.264471 10.057616 6.147352 46 1 0 -0.443376 6.472037 3.611716 47 1 0 -2.221443 6.437749 3.582422 48 1 0 -1.328750 7.376765 2.370078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876177 0.000000 3 F 8.765594 5.440917 0.000000 4 O 4.685465 4.251918 4.810671 0.000000 5 N 5.462460 3.915903 5.562855 2.831956 0.000000 6 N 5.937882 5.223569 6.203077 3.087274 1.360874 7 N 7.661313 5.387872 5.456035 4.401464 2.199164 8 N 2.570366 5.242620 7.478732 2.800289 4.349177 9 N 9.369947 12.655465 13.231634 9.027567 10.067576 10 C 7.227711 5.894730 6.092332 4.006089 2.089730 11 C 6.634607 4.077042 5.078216 3.730200 1.354242 12 C 4.103217 3.018805 5.820686 2.433463 1.447426 13 C 4.054359 2.885728 4.896932 1.409361 2.494718 14 C 2.863770 3.000020 5.915088 2.449203 3.858121 15 C 3.748519 3.839231 5.658843 2.942513 5.055851 16 C 1.755064 4.203482 7.210616 2.961415 4.263974 17 C 1.729965 6.298912 9.591417 5.024277 5.908018 18 C 2.560478 6.321210 8.853270 4.118875 5.307465 19 C 8.225620 11.553415 12.341857 8.008220 9.083629 20 C 4.004426 7.603521 9.555902 4.787673 5.991539 21 C 4.727912 8.691298 10.908621 6.116616 6.990852 22 C 6.104778 9.917724 11.708185 6.998230 7.887028 23 C 6.797981 10.192989 11.299039 6.795374 7.919862 24 C 6.321402 9.284920 9.996559 5.625449 7.048104 25 C 5.002464 7.965247 9.056517 4.490792 6.035267 26 C 5.279465 2.385396 3.633957 2.362548 3.012376 27 C 6.458765 3.638623 2.355015 2.655945 3.630946 28 C 7.625918 4.093226 1.347695 4.044641 4.643856 29 C 7.855102 3.629993 2.357001 4.957973 5.126190 30 C 6.921638 2.353769 3.618490 4.807618 4.706207 31 C 5.596585 1.365768 4.075424 3.690967 3.688355 32 H 8.009792 6.969157 6.747846 4.734880 3.132045 33 H 6.828470 3.477941 4.800926 4.199517 2.141370 34 H 4.202527 4.795895 5.765959 0.975169 3.140843 35 H 2.855241 2.270689 6.239296 3.366136 4.147917 36 H 2.465358 7.207510 10.669844 6.086768 6.830482 37 H 4.452794 8.697908 11.430976 6.624565 7.256054 38 H 6.804055 10.777514 12.752867 8.022304 8.739488 39 H 7.145382 9.728695 9.840177 5.802248 7.364599 40 H 4.940702 7.351241 8.053534 3.630634 5.533014 41 H 6.616557 4.527142 2.594883 2.261538 3.733270 42 H 8.889841 4.520053 2.593335 6.000454 6.089519 43 H 7.344570 2.558543 4.520395 5.773779 5.439094 44 H 4.165642 2.311654 6.123561 3.369026 2.082099 45 H 3.516417 3.835516 6.770770 2.743186 2.042970 46 H 4.241922 4.673581 5.551804 2.586820 5.149203 47 H 3.507355 4.419945 6.633917 3.931047 5.969397 48 H 4.640279 3.520276 4.929155 3.328003 5.260933 6 7 8 9 10 6 N 0.000000 7 N 2.273547 0.000000 8 N 4.398777 6.380045 0.000000 9 N 9.039247 11.098752 7.632494 0.000000 10 C 1.324958 1.364620 5.679892 9.774542 0.000000 11 C 2.218022 1.321906 5.631681 11.216295 2.093313 12 C 2.437586 3.611312 3.354942 9.981793 3.476926 13 C 3.307813 4.370078 2.976673 9.999656 4.270317 14 C 4.619137 5.880761 2.483897 10.054186 5.719161 15 C 5.734275 6.877902 3.188205 10.378952 6.743362 16 C 4.700778 6.415526 1.304182 8.896248 5.964464 17 C 5.992687 8.030109 2.312597 7.767782 7.316350 18 C 5.184770 7.321805 1.385051 6.863412 6.487500 19 C 8.119744 10.243060 6.502025 1.147266 8.943145 20 C 5.537704 7.781570 2.467482 5.391184 6.750672 21 C 6.451938 8.723202 3.742754 4.826476 7.627532 22 C 7.158935 9.418893 4.888372 3.501669 8.218028 23 C 7.069058 9.267024 5.102019 2.579611 8.018878 24 C 6.237208 8.378796 4.255733 3.505561 7.180105 25 C 5.419023 7.596413 2.871855 4.830614 6.504431 26 C 4.049882 4.313018 4.446378 11.352371 4.641772 27 C 4.409940 4.341312 5.230033 11.551643 4.721787 28 C 5.494638 4.907376 6.583780 12.877231 5.569682 29 C 6.192241 5.413936 7.245279 13.951229 6.271370 30 C 5.942157 5.386905 6.706417 13.796531 6.210831 31 C 4.939689 4.859534 5.367908 12.561129 5.447925 32 H 2.102961 2.154288 6.295247 9.447762 1.081130 33 H 3.245743 2.150465 6.128704 12.170912 3.153680 34 H 3.130410 4.860362 1.996382 8.149641 4.224866 35 H 5.116211 6.154520 3.325956 10.949898 6.166366 36 H 6.857284 8.925136 3.354242 7.720925 8.169948 37 H 6.836424 9.076406 4.084648 5.630302 8.046706 38 H 7.993243 10.240846 5.848397 3.482046 9.024945 39 H 6.486807 8.494821 4.894048 3.489646 7.294730 40 H 5.008325 7.063225 2.519603 5.645903 6.061428 41 H 4.186766 4.363296 4.992783 10.764844 4.489704 42 H 7.134378 6.129057 8.321029 14.957103 7.089292 43 H 6.737460 6.086953 7.454283 14.693903 6.992838 44 H 3.269874 3.999685 4.068554 10.910511 4.142241 45 H 2.508716 4.204744 2.734997 9.147154 3.751402 46 H 5.600163 6.858348 3.003213 9.650996 6.582151 47 H 6.636619 7.883446 3.488357 10.567500 7.713136 48 H 6.083346 6.880615 4.191956 11.336843 6.945946 11 12 13 14 15 11 C 0.000000 12 C 2.537187 0.000000 13 C 3.344926 1.560974 0.000000 14 C 4.789453 2.564384 1.573166 0.000000 15 C 5.857544 3.936762 2.566798 1.540583 0.000000 16 C 5.448202 2.972854 2.529493 1.507698 2.492935 17 C 7.216233 4.777075 4.830049 3.932149 4.709300 18 C 6.646025 4.362335 4.279817 3.685039 4.377058 19 C 10.273157 8.920028 8.930828 8.938381 9.293481 20 C 7.328661 5.325618 5.284987 4.945191 5.505666 21 C 8.331032 6.373223 6.535458 6.164673 6.803604 22 C 9.190078 7.445762 7.598773 7.361931 7.917625 23 C 9.164211 7.631322 7.630351 7.559576 7.963435 24 C 8.258061 6.778621 6.590010 6.605372 6.891361 25 C 7.297137 5.584486 5.335596 5.241965 5.580646 26 C 3.241820 2.519000 1.528212 2.548685 3.021460 27 C 3.590982 3.579341 2.542369 3.646302 3.700927 28 C 4.244030 4.714511 3.818039 4.797791 4.711988 29 C 4.588228 5.071508 4.360216 5.149645 5.160081 30 C 4.314107 4.386321 3.855342 4.439764 4.695347 31 C 3.651037 3.108851 2.564269 3.133259 3.654487 32 H 3.135982 4.463335 5.198446 6.620286 7.587215 33 H 1.080764 2.873528 3.532127 4.857262 5.869316 34 H 4.256953 2.626066 1.934690 2.544282 3.139437 35 H 4.939249 2.773641 2.175125 1.092675 2.162329 36 H 8.140154 5.734382 5.888999 4.969999 5.711527 37 H 8.598562 6.535038 6.831728 6.334628 7.085976 38 H 10.036093 8.309733 8.562630 8.295661 8.899360 39 H 8.484180 7.230310 6.926416 7.077543 7.228026 40 H 6.733216 5.094249 4.613590 4.611631 4.802025 41 H 3.853623 3.821333 2.738286 3.893868 3.850134 42 H 5.413353 6.116198 5.443415 6.202562 6.130149 43 H 4.987990 5.062621 4.699965 5.107841 5.407588 44 H 2.768475 1.091124 2.192312 2.838932 4.258300 45 H 3.325707 1.090238 2.185684 2.752400 4.192878 46 H 5.995921 4.216584 2.774636 2.168106 1.091670 47 H 6.827345 4.737690 3.522106 2.180217 1.093277 48 H 5.831604 4.259246 2.827188 2.177574 1.092651 16 17 18 19 20 16 C 0.000000 17 C 2.446465 0.000000 18 C 2.239224 1.373341 0.000000 19 C 7.758292 6.634296 5.716165 0.000000 20 C 3.605344 2.543272 1.472352 4.243930 0.000000 21 C 4.739162 3.042145 2.509568 3.727704 1.405682 22 C 5.995374 4.422688 3.783427 2.459038 2.430253 23 C 6.342858 5.226816 4.283837 1.432347 2.811587 24 C 5.549768 4.956990 3.771727 2.460620 2.429741 25 C 4.163342 3.773388 2.491600 3.730138 1.405295 26 C 3.876301 6.263277 5.776070 10.311448 6.779807 27 C 4.903862 7.279221 6.601063 10.575096 7.415977 28 C 6.160724 8.572796 7.957404 11.920524 8.801747 29 C 6.601418 9.015406 8.588397 12.955247 9.583297 30 C 5.881469 8.222987 7.978136 12.750481 9.107492 31 C 4.530026 6.852949 6.613932 11.494873 7.765828 32 H 6.745837 7.909685 6.991655 8.710817 7.039562 33 H 5.728434 7.641444 7.202048 11.199054 8.034372 34 H 2.514022 4.260657 3.236065 7.105648 3.817841 35 H 2.123382 4.278944 4.344472 9.820715 5.712674 36 H 3.505997 1.079798 2.212306 6.626924 2.942343 37 H 4.849314 2.754657 2.734974 4.592766 2.164027 38 H 6.886104 5.087887 4.658306 2.677163 3.413830 39 H 6.188616 5.895705 4.641086 2.680371 3.412960 40 H 3.777464 4.040311 2.689268 4.604209 2.152916 41 H 4.935993 7.197814 6.344093 9.831333 6.973353 42 H 7.667805 10.084145 9.667401 13.976601 10.656637 43 H 6.515363 8.766240 8.664423 13.629919 9.868684 44 H 3.388424 5.127786 4.985168 9.833469 6.089514 45 H 2.560023 3.909744 3.503134 8.071141 4.428761 46 H 2.772473 4.832996 4.217945 8.602223 5.111370 47 H 2.707191 4.530631 4.432339 9.473683 5.616851 48 H 3.445020 5.740457 5.429967 10.267281 6.549868 21 22 23 24 25 21 C 0.000000 22 C 1.387770 0.000000 23 C 2.418514 1.405640 0.000000 24 C 2.792202 2.428794 1.404588 0.000000 25 C 2.418263 2.793790 2.419431 1.388826 0.000000 26 C 8.053390 9.093364 9.050093 7.937433 6.727842 27 C 8.746890 9.654129 9.412537 8.188470 7.104916 28 C 10.133362 11.042611 10.780890 9.538441 8.477738 29 C 10.876611 11.885771 11.752833 10.566984 9.424856 30 C 10.335501 11.444040 11.473661 10.381974 9.151503 31 C 8.971692 10.103003 10.190231 9.147256 7.885401 32 H 7.823307 8.241443 7.932645 7.148815 6.671445 33 H 9.067611 10.011529 10.040544 9.114374 8.072691 34 H 5.147901 6.026836 5.858881 4.728787 3.550746 35 H 6.821958 8.091230 8.418659 7.551282 6.174554 36 H 2.940300 4.265093 5.291331 5.297130 4.296889 37 H 1.084981 2.135852 3.396176 3.876889 3.406209 38 H 2.150603 1.084546 2.158891 3.410356 3.878295 39 H 3.876748 3.410646 2.158088 1.084560 2.150666 40 H 3.399154 3.877300 3.402182 2.146219 1.083528 41 H 8.322471 9.114768 8.740210 7.463385 6.481956 42 H 11.955614 12.954082 12.793775 11.588856 10.468295 43 H 11.048273 12.209376 12.324358 11.280641 10.017470 44 H 7.056129 8.207165 8.516391 7.733672 6.503114 45 H 5.377508 6.470956 6.762589 6.032988 4.845776 46 H 6.473927 7.459195 7.335339 6.168588 4.938366 47 H 6.824332 7.978850 8.128979 7.151197 5.838003 48 H 7.862575 8.963317 8.959979 7.836947 6.554778 26 27 28 29 30 26 C 0.000000 27 C 1.398009 0.000000 28 C 2.413123 1.389586 0.000000 29 C 2.832461 2.435900 1.389671 0.000000 30 C 2.450536 2.795532 2.389652 1.394596 0.000000 31 C 1.398308 2.385169 2.727746 2.398769 1.387520 32 H 5.617847 5.564389 6.385734 7.176334 7.218591 33 H 3.041626 3.468765 3.851270 3.888887 3.501286 34 H 3.210596 3.628395 5.017568 5.901146 5.656701 35 H 2.761330 4.046264 5.003420 5.056107 4.097512 36 H 7.316302 8.353838 9.641983 10.053252 9.215840 37 H 8.356381 9.188805 10.559039 11.187095 10.522321 38 H 10.071224 10.676305 12.065219 12.877762 12.390206 39 H 8.158853 8.225881 9.525610 10.648679 10.605118 40 H 5.909002 6.171886 7.525543 8.523626 8.341908 41 H 2.150464 1.081448 2.148970 3.409423 3.876814 42 H 3.915781 3.409222 2.147433 1.083647 2.170204 43 H 3.415508 3.878818 3.388977 2.170866 1.083973 44 H 2.732569 3.972004 4.900803 4.952459 4.022705 45 H 3.465922 4.491301 5.710495 6.128168 5.423268 46 H 3.343333 3.696203 4.801725 5.514099 5.284579 47 H 4.029772 4.761089 5.692393 6.023835 5.463957 48 H 2.683895 3.213859 3.976446 4.306115 3.920861 31 32 33 34 35 31 C 0.000000 32 H 6.490144 0.000000 33 H 3.048846 4.167466 0.000000 34 H 4.450454 4.852264 4.839918 0.000000 35 H 2.822157 7.141876 4.807484 3.539666 0.000000 36 H 7.849169 8.712523 8.574331 5.297338 5.226094 37 H 9.138742 8.311472 9.272150 5.686552 6.839740 38 H 11.035423 9.006095 10.862914 7.051990 8.963293 39 H 9.444752 7.169703 9.363228 5.000494 8.085486 40 H 7.131610 6.297651 7.466655 2.756485 5.626651 41 H 3.373422 5.188770 4.012905 3.191367 4.534953 42 H 3.394553 7.949833 4.651012 6.953917 6.065003 43 H 2.135921 8.020221 4.054089 6.574208 4.563496 44 H 2.790851 5.177239 2.742833 3.623822 2.606852 45 H 4.101119 4.598981 3.821825 2.526128 3.061731 46 H 4.282396 7.317460 6.161192 2.699893 3.063321 47 H 4.465070 8.551765 6.812301 3.960235 2.527931 48 H 3.114511 7.833693 5.678359 3.792010 2.481109 36 37 38 39 40 36 H 0.000000 37 H 2.321299 0.000000 38 H 4.728111 2.462149 0.000000 39 H 6.311207 4.961384 4.304720 0.000000 40 H 4.765823 4.301823 4.961814 2.477391 0.000000 41 H 8.273497 8.875595 10.159033 7.396861 5.503107 42 H 11.117982 12.270678 13.950434 11.630572 9.548145 43 H 9.708935 11.150170 13.123021 11.557919 9.251567 44 H 6.018769 7.075215 9.016408 8.244118 6.060270 45 H 4.815362 5.492175 7.294701 6.599105 4.529938 46 H 5.846514 6.913372 8.486703 6.390024 4.053454 47 H 5.426576 7.016777 8.912465 7.563347 5.171883 48 H 6.740958 8.147323 9.955645 8.096897 5.711120 41 42 43 44 45 41 H 0.000000 42 H 4.290658 0.000000 43 H 4.960192 2.535916 0.000000 44 H 4.461081 5.949105 4.497163 0.000000 45 H 4.572746 7.183596 6.066598 1.774997 0.000000 46 H 3.534270 6.477185 6.118713 4.772956 4.395206 47 H 4.928484 6.946229 6.045101 4.953777 4.848922 48 H 3.564160 5.209929 4.622944 4.450739 4.752626 46 47 48 46 H 0.000000 47 H 1.778639 0.000000 48 H 1.773157 1.774382 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320857 0.0727680 0.0651046 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8840879981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8254461385 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000559 0.000227 -0.000344 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120101 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004031 -0.000005789 -0.000025674 2 9 0.000006398 0.000010083 0.000000297 3 9 0.000005614 -0.000000205 -0.000003184 4 8 0.000024513 0.000049672 0.000029953 5 7 -0.000032816 0.000063393 0.000028657 6 7 0.000013550 -0.000019933 -0.000026607 7 7 0.000006392 -0.000000382 -0.000003218 8 7 -0.000004001 0.000010250 0.000003261 9 7 0.027139333 -0.015855590 0.024747610 10 6 -0.000001415 -0.000001867 -0.000002598 11 6 -0.000000465 -0.000007829 -0.000001215 12 6 0.000004208 -0.000022361 -0.000012665 13 6 -0.000002820 -0.000049051 -0.000003032 14 6 -0.000017731 -0.000000747 0.000006271 15 6 -0.000005329 0.000001642 0.000000213 16 6 -0.000027581 0.000018150 0.000002138 17 6 0.000022394 -0.000019381 -0.000010276 18 6 -0.000038186 0.000002171 -0.000007279 19 6 -0.026547850 0.015517753 -0.024209884 20 6 0.000078879 -0.000034004 0.000070064 21 6 -0.000063077 0.000035453 -0.000128925 22 6 0.000403057 -0.000164399 -0.000155662 23 6 -0.000767589 0.000438681 -0.000702231 24 6 -0.000078143 -0.000037915 0.000458868 25 6 -0.000108522 0.000088974 -0.000037042 26 6 0.000022780 0.000016821 0.000008382 27 6 -0.000006843 -0.000010967 -0.000005295 28 6 -0.000008431 -0.000004946 0.000000622 29 6 0.000010211 0.000015536 0.000006340 30 6 -0.000004763 -0.000007709 -0.000003176 31 6 -0.000000409 0.000000517 0.000001291 32 1 -0.000000152 0.000000291 0.000000153 33 1 -0.000003734 0.000006726 0.000006177 34 1 -0.000030909 -0.000049999 -0.000011796 35 1 0.000014954 0.000012369 -0.000016619 36 1 0.000007249 0.000021380 0.000004963 37 1 -0.000013928 -0.000002927 -0.000011080 38 1 -0.000007766 0.000002013 0.000017942 39 1 0.000015766 -0.000002895 -0.000010441 40 1 -0.000014152 -0.000002671 -0.000006103 41 1 0.000005280 0.000010163 0.000005516 42 1 -0.000006176 -0.000011753 -0.000005279 43 1 0.000000833 0.000001163 0.000000236 44 1 -0.000012609 -0.000017739 -0.000003611 45 1 0.000023317 0.000009508 0.000005440 46 1 0.000004767 0.000003989 -0.000005684 47 1 0.000005403 -0.000004130 0.000007213 48 1 -0.000005473 -0.000001504 -0.000003028 ------------------------------------------------------------------- Cartesian Forces: Max 0.027139333 RMS 0.004665093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004924 RMS 0.002481842 Search for a local minimum. Step number 134 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311968 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31659 -0.00002 0.00000 -0.00002 -0.00002 3.31657 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58093 -0.00000 0.00000 -0.00000 -0.00000 2.58092 R4 2.54677 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66331 -0.00000 0.00000 -0.00000 -0.00000 2.66330 R6 1.84280 0.00001 0.00000 0.00002 0.00002 1.84282 R7 2.57168 -0.00000 0.00000 -0.00000 -0.00000 2.57168 R8 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R9 2.73524 0.00001 0.00000 0.00001 0.00001 2.73525 R10 2.50381 0.00000 0.00000 0.00000 0.00000 2.50381 R11 2.57876 -0.00000 0.00000 -0.00000 -0.00000 2.57876 R12 2.49804 0.00000 0.00000 0.00000 0.00000 2.49805 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61737 0.00000 0.00000 0.00001 0.00001 2.61737 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94981 -0.00000 0.00000 -0.00000 -0.00000 2.94981 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97285 -0.00000 0.00000 -0.00001 -0.00001 2.97285 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91128 -0.00000 0.00000 -0.00000 -0.00000 2.91128 R24 2.84914 -0.00000 0.00000 -0.00000 -0.00000 2.84913 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06486 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59522 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78234 0.00005 0.00000 0.00007 0.00007 2.78241 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65635 -0.00012 0.00000 -0.00014 -0.00014 2.65621 R34 2.65562 -0.00011 0.00000 -0.00014 -0.00014 2.65548 R35 2.62251 0.00012 0.00000 0.00015 0.00015 2.62266 R36 2.05032 0.00001 0.00000 0.00001 0.00001 2.05033 R37 2.65627 -0.00034 0.00000 -0.00042 -0.00042 2.65585 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65429 -0.00034 0.00000 -0.00043 -0.00043 2.65386 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R43 2.64185 -0.00000 0.00000 -0.00000 -0.00000 2.64185 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63541 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86831 -0.00001 0.00000 -0.00001 -0.00001 1.86830 A3 1.91208 -0.00000 0.00000 -0.00000 -0.00000 1.91208 A4 2.10175 0.00001 0.00000 0.00001 0.00001 2.10176 A5 2.26506 -0.00000 0.00000 -0.00001 -0.00001 2.26505 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.96720 0.00001 0.00000 0.00002 0.00002 1.96721 A9 2.01418 0.00000 0.00000 0.00000 0.00000 2.01418 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14792 -0.00000 0.00000 -0.00000 -0.00000 2.14792 A12 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14234 A14 2.21194 -0.00000 0.00000 -0.00000 -0.00000 2.21194 A15 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A16 1.90951 -0.00000 0.00000 -0.00001 -0.00001 1.90951 A17 1.85669 0.00000 0.00000 0.00000 0.00000 1.85670 A18 1.92423 -0.00000 0.00000 -0.00000 -0.00000 1.92423 A19 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A20 1.90101 0.00000 0.00000 0.00000 0.00000 1.90102 A21 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A22 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A23 1.86762 0.00000 0.00000 0.00000 0.00000 1.86762 A24 1.91657 -0.00000 0.00000 -0.00000 -0.00000 1.91657 A25 1.90685 0.00000 0.00000 0.00000 0.00000 1.90685 A26 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92895 A27 1.93801 0.00000 0.00000 0.00000 0.00000 1.93801 A28 1.92612 -0.00001 0.00000 -0.00001 -0.00001 1.92612 A29 1.88496 -0.00000 0.00000 -0.00000 -0.00000 1.88496 A30 1.91513 0.00000 0.00000 0.00000 0.00000 1.91514 A31 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90625 A32 1.89246 0.00000 0.00000 0.00001 0.00001 1.89247 A33 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A34 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92717 0.00000 0.00000 0.00000 0.00000 1.92717 A36 1.90215 0.00000 0.00000 0.00000 0.00000 1.90216 A37 1.89434 -0.00000 0.00000 -0.00000 -0.00000 1.89434 A38 1.89421 0.00000 0.00000 0.00000 0.00000 1.89421 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13899 0.00001 0.00000 0.00001 0.00001 2.13900 A41 2.16317 -0.00001 0.00000 -0.00001 -0.00001 2.16316 A42 1.93154 0.00001 0.00000 0.00002 0.00002 1.93156 A43 2.11030 -0.00001 0.00000 -0.00001 -0.00001 2.11030 A44 2.24101 -0.00001 0.00000 -0.00001 -0.00001 2.24101 A45 1.98862 -0.00002 0.00000 -0.00002 -0.00002 1.98860 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21056 0.00001 0.00000 0.00001 0.00001 2.21057 A48 2.11813 0.00003 0.00000 0.00004 0.00004 2.11818 A49 2.09336 0.00004 0.00000 0.00005 0.00005 2.09341 A50 2.07169 -0.00007 0.00000 -0.00009 -0.00009 2.07159 A51 2.11031 -0.00002 0.00000 -0.00003 -0.00003 2.11028 A52 2.09619 -0.00000 0.00000 -0.00000 -0.00000 2.09619 A53 2.07649 0.00003 0.00000 0.00003 0.00003 2.07652 A54 2.09344 0.00007 0.00000 0.00009 0.00009 2.09353 A55 2.10125 -0.00004 0.00000 -0.00005 -0.00005 2.10121 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09613 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09966 0.00001 0.00000 0.00001 0.00001 2.09967 A59 2.08739 -0.00002 0.00000 -0.00002 -0.00002 2.08737 A60 2.09475 0.00007 0.00000 0.00009 0.00009 2.09484 A61 2.08866 -0.00003 0.00000 -0.00004 -0.00004 2.08862 A62 2.09977 -0.00004 0.00000 -0.00005 -0.00005 2.09972 A63 2.10872 -0.00002 0.00000 -0.00003 -0.00003 2.10870 A64 2.08060 -0.00000 0.00000 -0.00000 -0.00000 2.08060 A65 2.09384 0.00002 0.00000 0.00003 0.00003 2.09387 A66 2.10451 -0.00000 0.00000 -0.00001 -0.00001 2.10451 A67 2.13483 0.00001 0.00000 0.00001 0.00001 2.13484 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A71 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09442 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08227 0.00000 0.00000 0.00000 0.00000 2.08228 A82 2.05065 -0.00000 0.00000 -0.00000 -0.00000 2.05065 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13965 0.00000 0.00000 0.00001 0.00001 3.13966 A85 3.14458 -0.00001 0.00000 -0.00001 -0.00001 3.14457 D1 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D2 3.13325 -0.00000 0.00000 -0.00000 -0.00000 3.13325 D3 0.00760 -0.00000 0.00000 -0.00000 -0.00000 0.00760 D4 -3.10873 -0.00001 0.00000 -0.00002 -0.00002 -3.10875 D5 1.16262 0.00003 0.00000 0.00004 0.00004 1.16266 D6 -0.95298 0.00003 0.00000 0.00004 0.00004 -0.95294 D7 -3.05186 0.00003 0.00000 0.00004 0.00004 -3.05181 D8 0.01084 0.00000 0.00000 0.00000 0.00000 0.01084 D9 3.06236 -0.00001 0.00000 -0.00002 -0.00002 3.06234 D10 -0.01321 -0.00000 0.00000 -0.00000 -0.00000 -0.01321 D11 3.12851 -0.00000 0.00000 -0.00000 -0.00000 3.12851 D12 -3.05369 0.00001 0.00000 0.00002 0.00002 -3.05368 D13 0.08802 0.00002 0.00000 0.00002 0.00002 0.08805 D14 -1.59015 0.00003 0.00000 0.00003 0.00003 -1.59012 D15 2.55416 0.00003 0.00000 0.00004 0.00004 2.55420 D16 0.50325 0.00003 0.00000 0.00003 0.00003 0.50328 D17 1.44092 0.00001 0.00000 0.00001 0.00001 1.44093 D18 -0.69796 0.00001 0.00000 0.00001 0.00001 -0.69794 D19 -2.74887 0.00001 0.00000 0.00001 0.00001 -2.74886 D20 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00545 D21 3.12879 -0.00000 0.00000 -0.00000 -0.00000 3.12879 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13622 -0.00000 0.00000 -0.00000 -0.00000 -3.13622 D24 0.00907 0.00000 0.00000 0.00000 0.00000 0.00907 D25 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D26 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D27 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14039 D28 0.01297 -0.00000 0.00000 -0.00000 -0.00000 0.01297 D29 -3.13917 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0.00000 0.00001 0.00001 1.34452 D67 0.29234 0.00001 0.00000 0.00002 0.00002 0.29236 D68 -2.85791 0.00001 0.00000 0.00001 0.00001 -2.85789 D69 -0.01307 0.00000 0.00000 0.00000 0.00000 -0.01306 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D71 3.10087 0.00001 0.00000 0.00002 0.00002 3.10088 D72 -0.02928 0.00001 0.00000 0.00001 0.00001 -0.02926 D73 2.87546 0.00002 0.00000 0.00002 0.00002 2.87548 D74 -0.26657 0.00001 0.00000 0.00002 0.00002 -0.26655 D75 -0.27814 0.00002 0.00000 0.00003 0.00003 -0.27812 D76 2.86301 0.00002 0.00000 0.00002 0.00002 2.86303 D77 3.12879 -0.00000 0.00000 -0.00000 -0.00000 3.12879 D78 -0.03429 0.00000 0.00000 0.00000 0.00000 -0.03428 D79 -0.01236 0.00000 0.00000 0.00000 0.00000 -0.01236 D80 3.10774 0.00001 0.00000 0.00001 0.00001 3.10775 D81 -3.13213 0.00000 0.00000 0.00000 0.00000 -3.13212 D82 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D83 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D84 -3.13866 -0.00001 0.00000 -0.00001 -0.00001 -3.13866 D85 0.00666 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D86 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D87 -3.11368 -0.00000 0.00000 -0.00001 -0.00001 -3.11369 D88 0.01774 -0.00000 0.00000 -0.00000 -0.00000 0.01774 D89 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D90 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D91 0.00980 -0.00000 0.00000 -0.00000 -0.00000 0.00979 D92 -3.12898 -0.00000 0.00000 -0.00000 -0.00000 -3.12898 D93 3.13862 0.00001 0.00000 0.00001 0.00001 3.13862 D94 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D95 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00579 D96 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D97 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D99 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D100 0.00400 0.00001 0.00000 0.00001 0.00001 0.00400 D101 -3.10755 -0.00001 0.00000 -0.00002 -0.00002 -3.10756 D102 0.02171 -0.00001 0.00000 -0.00002 -0.00002 0.02169 D103 -0.00091 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-0.00000 0.00000 -0.00000 -0.00000 3.13362 D122 0.00172 -0.00000 0.00000 -0.00000 -0.00000 0.00172 D123 -0.00803 -0.00000 0.00000 -0.00000 -0.00000 -0.00803 D124 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032635 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.394144D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012458 7.923951 6.659005 2 9 0 -2.052076 10.790991 2.833394 3 9 0 2.376750 9.530456 -0.064908 4 8 0 1.079870 8.397113 4.426880 5 7 0 1.116433 11.146000 5.106852 6 7 0 2.109561 10.852403 5.989729 7 7 0 2.786010 12.453318 4.523952 8 7 0 -0.512245 7.354698 6.481141 9 7 0 3.797879 4.318702 12.037167 10 6 0 3.080382 11.664466 5.597843 11 6 0 1.546204 12.093351 4.239792 12 6 0 -0.121662 10.396340 5.120529 13 6 0 -0.070748 9.166270 4.160855 14 6 0 -1.365719 8.292246 4.345183 15 6 0 -1.340547 7.063521 3.416208 16 6 0 -1.496237 7.843877 5.778737 17 6 0 -2.217735 7.248802 8.039374 18 6 0 -0.891162 7.017222 7.769902 19 6 0 3.001761 4.784012 11.311003 20 6 0 0.107874 6.453206 8.692799 21 6 0 -0.128353 6.389940 10.076967 22 6 0 0.813669 5.842575 10.936684 23 6 0 2.026725 5.349485 10.426238 24 6 0 2.277393 5.417876 9.046123 25 6 0 1.326796 5.963916 8.193329 26 6 0 0.043415 9.657078 2.718111 27 6 0 1.171290 9.352339 1.950348 28 6 0 1.279215 9.839657 0.653496 29 6 0 0.299061 10.634946 0.072120 30 6 0 -0.831107 10.947275 0.827149 31 6 0 -0.935932 10.456689 2.120806 32 1 0 4.033017 11.694265 6.108176 33 1 0 0.929368 12.476083 3.439117 34 1 0 0.969092 8.015634 5.317483 35 1 0 -2.230134 8.912954 4.097300 36 1 0 -2.763832 7.041357 8.947506 37 1 0 -1.048179 6.789694 10.490864 38 1 0 0.624013 5.800971 12.003721 39 1 0 3.214587 5.040867 8.651374 40 1 0 1.518776 6.011077 7.127985 41 1 0 1.961259 8.747232 2.373815 42 1 0 0.425554 10.996674 -0.941509 43 1 0 -1.630338 11.563054 0.430860 44 1 0 -0.947352 11.055006 4.846765 45 1 0 -0.264833 10.057863 6.146955 46 1 0 -0.443796 6.472316 3.611294 47 1 0 -2.221863 6.438145 3.581860 48 1 0 -1.329010 7.377097 2.369581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876223 0.000000 3 F 8.765582 5.440919 0.000000 4 O 4.685447 4.251933 4.810668 0.000000 5 N 5.462465 3.915877 5.562866 2.831974 0.000000 6 N 5.937916 5.223547 6.203028 3.087265 1.360873 7 N 7.661322 5.387801 5.456029 4.401493 2.199168 8 N 2.570360 5.242637 7.478701 2.800258 4.349164 9 N 9.396974 12.681559 13.253008 9.051932 10.091155 10 C 7.227740 5.894681 6.092277 4.006095 2.089731 11 C 6.634598 4.076974 5.078255 3.730234 1.354242 12 C 4.103209 3.018813 5.820702 2.433462 1.447430 13 C 4.054351 2.885746 4.896933 1.409359 2.494722 14 C 2.863768 3.000052 5.915077 2.449199 3.858125 15 C 3.748514 3.839268 5.658819 2.942506 5.055854 16 C 1.755052 4.203508 7.210601 2.961404 4.263976 17 C 1.729980 6.298950 9.591383 5.024234 5.908004 18 C 2.560497 6.321247 8.853239 4.118842 5.307455 19 C 8.226246 11.554000 12.342234 8.008702 9.084098 20 C 4.004482 7.603577 9.555872 4.787652 5.991537 21 C 4.727971 8.691335 10.908529 6.116537 6.990825 22 C 6.104909 9.917793 11.708062 6.998148 7.887010 23 C 6.798035 10.193031 11.298991 6.795356 7.919854 24 C 6.321493 9.285078 9.996704 5.625595 7.048197 25 C 5.002501 7.965321 9.056550 4.490830 6.035278 26 C 5.279464 2.385400 3.633962 2.362550 3.012364 27 C 6.458754 3.638623 2.355019 2.655942 3.630943 28 C 7.625911 4.093225 1.347699 4.044638 4.643857 29 C 7.855107 3.629990 2.357003 4.957973 5.126188 30 C 6.921656 2.353765 3.618493 4.807621 4.706194 31 C 5.596604 1.365766 4.075428 3.690973 3.688336 32 H 8.009832 6.969108 6.747759 4.734876 3.132046 33 H 6.828439 3.477851 4.801023 4.199562 2.141368 34 H 4.202479 4.795911 5.765962 0.975177 3.140902 35 H 2.855257 2.270723 6.239283 3.366131 4.147915 36 H 2.465364 7.207546 10.669808 6.086721 6.830459 37 H 4.452873 8.697990 11.430933 6.624522 7.256068 38 H 6.804186 10.777599 12.752763 8.022236 8.739486 39 H 7.145474 9.728852 9.840323 5.802392 7.364682 40 H 4.940760 7.351332 8.053562 3.630672 5.533019 41 H 6.616533 4.527143 2.594887 2.261528 3.733271 42 H 8.889846 4.520049 2.593336 6.000454 6.089522 43 H 7.344598 2.558537 4.520397 5.773784 5.439079 44 H 4.165620 2.311662 6.123597 3.369025 2.082098 45 H 3.516421 3.835545 6.770773 2.743169 2.042976 46 H 4.241912 4.673612 5.551771 2.586809 5.149207 47 H 3.507347 4.419988 6.633894 3.931037 5.969398 48 H 4.640280 3.520315 4.929133 3.328005 5.260939 6 7 8 9 10 6 N 0.000000 7 N 2.273547 0.000000 8 N 4.398783 6.380047 0.000000 9 N 9.061521 11.119544 7.659234 0.000000 10 C 1.324958 1.364619 5.679902 9.794894 0.000000 11 C 2.218018 1.321909 5.631668 11.238962 2.093310 12 C 2.437593 3.611318 3.354908 10.007016 3.476932 13 C 3.307804 4.370079 2.976648 10.025043 4.270309 14 C 4.619145 5.880759 2.483894 10.080596 5.719164 15 C 5.734272 6.877898 3.188210 10.404729 6.743355 16 C 4.700801 6.415534 1.304188 8.923142 5.964484 17 C 5.992702 8.030109 2.312575 7.794577 7.316366 18 C 5.184782 7.321812 1.385054 6.890476 6.487517 19 C 8.120181 10.243479 6.502633 1.173725 8.943547 20 C 5.537713 7.781584 2.467522 5.418214 6.750688 21 C 6.451926 8.723190 3.742739 4.852598 7.627526 22 C 7.158916 9.418874 4.888398 3.526863 8.218006 23 C 7.069058 9.267035 5.102063 2.606644 8.018889 24 C 6.237291 8.378912 4.255878 3.530779 7.180203 25 C 5.419029 7.596445 2.871922 4.856755 6.504451 26 C 4.049845 4.312986 4.446358 11.377129 4.641727 27 C 4.409892 4.341294 5.230004 11.574990 4.721736 28 C 5.494589 4.907350 6.583752 12.900100 5.569623 29 C 6.192196 5.413890 7.245260 13.974942 6.271306 30 C 5.942118 5.386841 6.706408 13.821360 6.210767 31 C 4.939654 4.859474 5.367902 12.586423 5.447870 32 H 2.102961 2.154287 6.295264 9.466106 1.081130 33 H 3.245738 2.150466 6.128681 12.194166 3.153677 34 H 3.130470 4.860445 1.996320 8.174564 4.224940 35 H 5.116219 6.154503 3.325959 10.976593 6.166362 36 H 6.857294 8.925128 3.354219 7.746929 8.169959 37 H 6.836457 9.076435 4.084646 5.655186 8.046743 38 H 7.993242 10.240845 5.848422 3.503094 9.024943 39 H 6.486863 8.494924 4.894181 3.510747 7.294802 40 H 5.008302 7.063239 2.519677 5.670847 6.061416 41 H 4.186713 4.363299 4.992745 10.787281 4.489660 42 H 7.134336 6.129015 8.321008 14.980451 7.089230 43 H 6.737425 6.086879 7.454279 14.719121 6.992773 44 H 3.269883 3.999684 4.068511 10.936036 4.142246 45 H 2.508737 4.204758 2.734957 9.172687 3.751421 46 H 5.600156 6.858351 3.003216 9.676011 6.582145 47 H 6.636621 7.883441 3.488365 10.593467 7.713133 48 H 6.083338 6.880606 4.191960 11.362261 6.945931 11 12 13 14 15 11 C 0.000000 12 C 2.537187 0.000000 13 C 3.344931 1.560973 0.000000 14 C 4.789446 2.564381 1.573163 0.000000 15 C 5.857543 3.936759 2.566796 1.540582 0.000000 16 C 5.448195 2.972838 2.529483 1.507697 2.492938 17 C 7.216212 4.777047 4.830025 3.932145 4.709295 18 C 6.646015 4.362310 4.279802 3.685050 4.377070 19 C 10.273612 8.920537 8.931356 8.938973 9.294062 20 C 7.328663 5.325609 5.284991 4.945231 5.505707 21 C 8.331005 6.373191 6.535419 6.164673 6.803590 22 C 9.190058 7.445756 7.598750 7.361964 7.917633 23 C 9.164210 7.631308 7.630352 7.559614 7.963477 24 C 8.258173 6.778707 6.590150 6.605537 6.891559 25 C 7.297162 5.584489 5.335639 5.242041 5.580747 26 C 3.241807 2.519001 1.528213 2.548683 3.021461 27 C 3.590998 3.579345 2.542366 3.646292 3.700913 28 C 4.244047 4.714523 3.818039 4.797781 4.711969 29 C 4.588224 5.071525 4.360221 5.149640 5.160069 30 C 4.314074 4.386337 3.855350 4.439769 4.695349 31 C 3.650995 3.108860 2.564278 3.133269 3.654499 32 H 3.135979 4.463341 5.198433 6.620289 7.587205 33 H 1.080764 2.873523 3.532138 4.857249 5.869316 34 H 4.257024 2.626080 1.934689 2.544253 3.139395 35 H 4.939226 2.773641 2.175121 1.092675 2.162326 36 H 8.140124 5.734347 5.888971 4.969992 5.711522 37 H 8.598575 6.535047 6.831727 6.334658 7.085988 38 H 10.036089 8.309741 8.562621 8.295703 8.899377 39 H 8.484285 7.230389 6.926553 7.077708 7.228232 40 H 6.733236 5.094257 4.613642 4.611728 4.802151 41 H 3.853654 3.821329 2.738277 3.893852 3.850116 42 H 5.413357 6.116220 5.443419 6.202555 6.130130 43 H 4.987945 5.062639 4.699974 5.107849 5.407594 44 H 2.768465 1.091124 2.192311 2.838918 4.258292 45 H 3.325709 1.090237 2.185681 2.752406 4.192878 46 H 5.995927 4.216578 2.774630 2.168106 1.091671 47 H 6.827339 4.737685 3.522101 2.180215 1.093277 48 H 5.831604 4.259253 2.827194 2.177578 1.092653 16 17 18 19 20 16 C 0.000000 17 C 2.446457 0.000000 18 C 2.239244 1.373332 0.000000 19 C 7.758913 6.634899 5.716771 0.000000 20 C 3.605398 2.543303 1.472387 4.244501 0.000000 21 C 4.739179 3.042194 2.509563 3.728199 1.405606 22 C 5.995439 4.422814 3.783484 2.459353 2.430235 23 C 6.342911 5.226850 4.283869 1.432922 2.811584 24 C 5.549917 4.957016 3.771789 2.460929 2.429724 25 C 4.163415 3.773372 2.491602 3.730626 1.405221 26 C 3.876295 6.263261 5.776060 10.311953 6.779811 27 C 4.903848 7.279190 6.601037 10.575543 7.415961 28 C 6.160712 8.572770 7.957381 11.920955 8.801731 29 C 6.601412 9.015396 8.588388 12.955714 9.583298 30 C 5.881471 8.222994 7.978142 12.750996 9.107512 31 C 4.530031 6.852956 6.613941 11.495408 7.765854 32 H 6.745864 7.909714 6.991682 8.711171 7.039583 33 H 5.728413 7.641406 7.202027 11.199525 8.034368 34 H 2.513982 4.260586 3.236006 7.106153 3.817805 35 H 2.123385 4.278961 4.344497 9.821324 5.712727 36 H 3.505985 1.079796 2.212290 6.627503 2.942362 37 H 4.849350 2.754713 2.734969 4.593191 2.163960 38 H 6.886171 5.088004 4.658352 2.677265 3.413798 39 H 6.188762 5.895731 4.641137 2.680466 3.412930 40 H 3.777557 4.040310 2.689273 4.604625 2.152850 41 H 4.935973 7.197767 6.344053 9.831739 6.973317 42 H 7.667797 10.084135 9.667391 13.977055 10.656636 43 H 6.515370 8.766259 8.664439 13.630453 9.868716 44 H 3.388392 5.127750 4.985137 9.833984 6.089503 45 H 2.560015 3.909718 3.503105 8.071650 4.428745 46 H 2.772476 4.832979 4.217947 8.602776 5.111398 47 H 2.707191 4.530631 4.432357 9.474284 5.616902 48 H 3.445024 5.740457 5.429980 10.267848 6.549907 21 22 23 24 25 21 C 0.000000 22 C 1.387850 0.000000 23 C 2.418449 1.405417 0.000000 24 C 2.791981 2.428390 1.404361 0.000000 25 C 2.418067 2.793568 2.419361 1.388903 0.000000 26 C 8.053350 9.093331 9.050088 7.937583 6.727891 27 C 8.746818 9.654045 9.412509 8.188620 7.104957 28 C 10.133291 11.042525 10.780858 9.538590 8.477778 29 C 10.876567 11.885722 11.752816 10.567136 9.424903 30 C 10.335487 11.444036 11.473664 10.382127 9.151558 31 C 8.971684 10.103012 10.190243 9.147410 7.885460 32 H 7.823310 8.241418 7.932661 7.148903 6.671462 33 H 9.067577 10.011510 10.040541 9.114493 8.072720 34 H 5.147810 6.026754 5.858867 4.728928 3.550773 35 H 6.821987 8.091301 8.418707 7.551439 6.174628 36 H 2.940370 4.265258 5.291363 5.297110 4.296848 37 H 1.084986 2.135946 3.396088 3.876672 3.406036 38 H 2.150656 1.084559 2.158678 3.409958 3.878085 39 H 3.876540 3.410248 2.157871 1.084572 2.150716 40 H 3.398980 3.877081 3.402086 2.146309 1.083530 41 H 8.322371 9.114644 8.740166 7.463529 6.481986 42 H 11.955568 12.954028 12.793755 11.589007 10.468340 43 H 11.048277 12.209397 12.324371 11.280795 10.017530 44 H 7.056105 8.207177 8.516374 7.733746 6.503110 45 H 5.377479 6.470960 6.762568 6.033040 4.845754 46 H 6.473887 7.459164 7.335372 6.168799 4.938472 47 H 6.824333 7.978884 8.129034 7.151393 5.838109 48 H 7.862560 8.963319 8.960016 7.837149 6.554878 26 27 28 29 30 26 C 0.000000 27 C 1.398009 0.000000 28 C 2.413125 1.389586 0.000000 29 C 2.832464 2.435899 1.389671 0.000000 30 C 2.450538 2.795531 2.389651 1.394596 0.000000 31 C 1.398310 2.385168 2.727746 2.398770 1.387520 32 H 5.617793 5.564318 6.385650 7.176250 7.218514 33 H 3.041636 3.468824 3.851340 3.888926 3.501272 34 H 3.210600 3.628397 5.017570 5.901150 5.656707 35 H 2.761323 4.046251 5.003407 5.056100 4.097514 36 H 7.316283 8.353804 9.641956 10.053242 9.215846 37 H 8.356384 9.188776 10.559017 11.187102 10.522357 38 H 10.071207 10.676237 12.065151 12.877733 12.390221 39 H 8.159004 8.226032 9.525760 10.648832 10.605272 40 H 5.909061 6.171929 7.525585 8.523679 8.341975 41 H 2.150462 1.081448 2.148970 3.409423 3.876812 42 H 3.915784 3.409222 2.147432 1.083647 2.170205 43 H 3.415510 3.878817 3.388976 2.170866 1.083973 44 H 2.732579 3.972021 4.900834 4.952497 4.022739 45 H 3.465922 4.491295 5.710498 6.128183 5.423289 46 H 3.343331 3.696184 4.801700 5.514080 5.284575 47 H 4.029774 4.761076 5.692376 6.023826 5.463963 48 H 2.683904 3.213851 3.976429 4.306103 3.920864 31 32 33 34 35 31 C 0.000000 32 H 6.490082 0.000000 33 H 3.048810 4.167464 0.000000 34 H 4.450461 4.852336 4.839984 0.000000 35 H 2.822162 7.141875 4.807446 3.539644 0.000000 36 H 7.849174 8.712550 8.574283 5.297264 5.226109 37 H 9.138781 8.311518 9.272154 5.686491 6.839804 38 H 11.035449 9.006092 10.862910 7.051921 8.963375 39 H 9.444906 7.169756 9.363348 5.000632 8.085644 40 H 7.131683 6.297623 7.466690 2.756505 5.626746 41 H 3.373421 5.188703 4.012979 3.191366 4.534936 42 H 3.394555 7.949747 4.651061 6.953921 6.064994 43 H 2.135922 8.020145 4.054050 6.574215 4.563503 44 H 2.790872 5.177247 2.742810 3.623826 2.606840 45 H 4.101135 4.599004 3.821818 2.526123 3.061750 46 H 4.282403 7.317447 6.161205 2.699845 3.063319 47 H 4.465086 8.551760 6.812293 3.960184 2.527930 48 H 3.114528 7.833669 5.678366 3.791982 2.481107 36 37 38 39 40 36 H 0.000000 37 H 2.321370 0.000000 38 H 4.728266 2.462221 0.000000 39 H 6.311193 4.961179 4.304308 0.000000 40 H 4.765802 4.301681 4.961607 2.477458 0.000000 41 H 8.273447 8.875537 10.158926 7.397008 5.503134 42 H 11.117973 12.270685 13.950401 11.630724 9.548196 43 H 9.708955 11.150226 13.123064 11.558074 9.251640 44 H 6.018726 7.075232 9.016435 8.244190 6.060279 45 H 4.815329 5.492186 7.294716 6.599146 4.529919 46 H 5.846498 6.913356 8.486681 6.390244 4.053585 47 H 5.426578 7.016798 8.912504 7.563554 5.172018 48 H 6.740959 8.147340 9.955658 8.097109 5.711244 41 42 43 44 45 41 H 0.000000 42 H 4.290658 0.000000 43 H 4.960191 2.535916 0.000000 44 H 4.461090 5.949150 4.497199 0.000000 45 H 4.572727 7.183615 6.066625 1.774999 0.000000 46 H 3.534246 6.477160 6.118714 4.772946 4.395197 47 H 4.928465 6.946213 6.045113 4.953763 4.848921 48 H 3.564150 5.209909 4.622951 4.450744 4.752635 46 47 48 46 H 0.000000 47 H 1.778639 0.000000 48 H 1.773157 1.774383 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319444 0.0727156 0.0650537 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0124527827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9538250469 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000514 -0.000244 0.000374 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157100 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002380 -0.000021051 0.000006886 2 9 0.000003457 0.000007850 0.000005283 3 9 -0.000001896 0.000001504 0.000002577 4 8 0.000019346 0.000039399 0.000042796 5 7 -0.000039026 0.000059889 0.000027440 6 7 0.000014770 -0.000024270 -0.000021769 7 7 -0.000001908 -0.000004509 -0.000003507 8 7 0.000003873 -0.000001219 -0.000002260 9 7 -0.015868661 0.009273387 -0.014471723 10 6 0.000001175 -0.000002570 -0.000000232 11 6 0.000002862 -0.000001809 -0.000005492 12 6 0.000010555 -0.000017719 -0.000014637 13 6 0.000001899 -0.000039522 -0.000005155 14 6 -0.000018509 0.000003371 0.000002912 15 6 -0.000006855 -0.000003987 0.000002835 16 6 0.000004107 0.000009208 0.000003748 17 6 -0.000016108 -0.000007154 -0.000002629 18 6 0.000020310 -0.000011952 0.000002577 19 6 0.015525146 -0.009067852 0.014159273 20 6 -0.000041662 0.000030125 -0.000040444 21 6 0.000029444 -0.000038324 0.000071836 22 6 -0.000235186 0.000099953 0.000091674 23 6 0.000443251 -0.000268910 0.000409276 24 6 0.000038730 0.000006667 -0.000270040 25 6 0.000084326 -0.000003272 0.000028215 26 6 0.000019876 0.000016292 0.000005321 27 6 -0.000005446 -0.000012992 -0.000003978 28 6 -0.000000114 -0.000006774 -0.000004188 29 6 0.000008362 0.000015783 0.000006873 30 6 -0.000003810 -0.000008069 -0.000003552 31 6 0.000002153 0.000000394 -0.000000486 32 1 -0.000000500 0.000000281 0.000000249 33 1 -0.000003591 0.000007323 0.000005908 34 1 -0.000022231 -0.000039629 -0.000026542 35 1 0.000014047 0.000013594 -0.000015979 36 1 0.000002825 0.000022101 0.000008822 37 1 0.000001294 -0.000012865 0.000005666 38 1 0.000004635 0.000000614 -0.000010293 39 1 -0.000008095 0.000004645 0.000006716 40 1 0.000003861 -0.000010637 0.000002626 41 1 0.000006033 0.000010303 0.000003873 42 1 -0.000006072 -0.000011577 -0.000004774 43 1 0.000001023 0.000001091 0.000000407 44 1 -0.000013438 -0.000018135 -0.000003848 45 1 0.000024176 0.000012221 0.000007682 46 1 0.000004779 0.000004214 -0.000006625 47 1 0.000004989 -0.000005583 0.000005376 48 1 -0.000005817 0.000000173 0.000001307 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868661 RMS 0.002727954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393097 RMS 0.001451283 Search for a local minimum. Step number 135 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312128 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31657 0.00001 0.00000 0.00002 0.00002 3.31659 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58092 0.00000 0.00000 0.00000 0.00000 2.58093 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54677 R5 2.66330 0.00000 0.00000 0.00000 0.00000 2.66330 R6 1.84282 -0.00001 0.00000 -0.00001 -0.00001 1.84281 R7 2.57168 0.00000 0.00000 0.00000 0.00000 2.57168 R8 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R9 2.73525 -0.00000 0.00000 -0.00001 -0.00001 2.73524 R10 2.50381 -0.00000 0.00000 -0.00000 -0.00000 2.50381 R11 2.57876 0.00000 0.00000 0.00000 0.00000 2.57876 R12 2.49805 -0.00000 0.00000 -0.00001 -0.00001 2.49804 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61737 -0.00000 0.00000 -0.00000 -0.00000 2.61737 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94981 0.00000 0.00000 0.00000 0.00000 2.94981 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97285 0.00000 0.00000 0.00001 0.00001 2.97286 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91128 0.00000 0.00000 0.00000 0.00000 2.91128 R24 2.84913 -0.00000 0.00000 -0.00000 -0.00000 2.84913 R25 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59522 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78241 -0.00003 0.00000 -0.00007 -0.00007 2.78234 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65621 0.00007 0.00000 0.00015 0.00015 2.65636 R34 2.65548 0.00007 0.00000 0.00014 0.00014 2.65562 R35 2.62266 -0.00007 0.00000 -0.00015 -0.00015 2.62251 R36 2.05033 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R37 2.65585 0.00020 0.00000 0.00042 0.00042 2.65627 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65386 0.00020 0.00000 0.00043 0.00043 2.65429 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R43 2.64185 0.00000 0.00000 0.00000 0.00000 2.64185 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63541 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86830 0.00000 0.00000 0.00000 0.00000 1.86830 A3 1.91208 0.00000 0.00000 0.00000 0.00000 1.91208 A4 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A5 2.26505 -0.00000 0.00000 -0.00000 -0.00000 2.26505 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.96721 -0.00001 0.00000 -0.00001 -0.00001 1.96720 A9 2.01418 -0.00000 0.00000 -0.00000 -0.00000 2.01418 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14792 0.00000 0.00000 0.00000 0.00000 2.14792 A12 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A13 2.14234 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21194 0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A16 1.90951 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A17 1.85670 -0.00000 0.00000 -0.00000 -0.00000 1.85669 A18 1.92423 -0.00000 0.00000 -0.00000 -0.00000 1.92423 A19 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A20 1.90102 0.00000 0.00000 0.00001 0.00001 1.90102 A21 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91839 A22 1.92486 0.00000 0.00000 0.00001 0.00001 1.92487 A23 1.86762 0.00000 0.00000 0.00000 0.00000 1.86762 A24 1.91657 0.00000 0.00000 0.00000 0.00000 1.91657 A25 1.90685 0.00000 0.00000 0.00001 0.00001 1.90685 A26 1.92895 -0.00001 0.00000 -0.00001 -0.00001 1.92893 A27 1.93801 0.00000 0.00000 0.00000 0.00000 1.93801 A28 1.92612 0.00001 0.00000 0.00001 0.00001 1.92613 A29 1.88496 -0.00000 0.00000 -0.00001 -0.00001 1.88495 A30 1.91514 -0.00000 0.00000 -0.00001 -0.00001 1.91513 A31 1.90625 0.00000 0.00000 0.00000 0.00000 1.90626 A32 1.89247 0.00000 0.00000 0.00001 0.00001 1.89247 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A35 1.92717 -0.00000 0.00000 -0.00000 -0.00000 1.92717 A36 1.90216 -0.00000 0.00000 -0.00000 -0.00000 1.90215 A37 1.89434 -0.00000 0.00000 -0.00000 -0.00000 1.89433 A38 1.89421 0.00000 0.00000 0.00000 0.00000 1.89422 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13900 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A41 2.16316 0.00000 0.00000 0.00000 0.00000 2.16316 A42 1.93156 -0.00001 0.00000 -0.00001 -0.00001 1.93154 A43 2.11030 0.00000 0.00000 0.00000 0.00000 2.11030 A44 2.24101 0.00001 0.00000 0.00001 0.00001 2.24102 A45 1.98860 0.00001 0.00000 0.00002 0.00002 1.98862 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21057 -0.00000 0.00000 -0.00001 -0.00001 2.21056 A48 2.11818 -0.00002 0.00000 -0.00004 -0.00004 2.11814 A49 2.09341 -0.00002 0.00000 -0.00005 -0.00005 2.09336 A50 2.07159 0.00004 0.00000 0.00009 0.00009 2.07168 A51 2.11028 0.00001 0.00000 0.00003 0.00003 2.11031 A52 2.09619 0.00000 0.00000 0.00000 0.00000 2.09619 A53 2.07652 -0.00002 0.00000 -0.00004 -0.00004 2.07649 A54 2.09353 -0.00004 0.00000 -0.00009 -0.00009 2.09344 A55 2.10121 0.00002 0.00000 0.00005 0.00005 2.10125 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 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0.00000 -0.00001 -0.00001 0.00198 D121 3.13362 -0.00000 0.00000 -0.00000 -0.00000 3.13362 D122 0.00172 -0.00000 0.00000 -0.00000 -0.00000 0.00172 D123 -0.00803 -0.00000 0.00000 -0.00000 -0.00000 -0.00804 D124 -3.13993 -0.00000 0.00000 -0.00001 -0.00001 -3.13994 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032686 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-5.645861D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.011923 7.923474 6.659601 2 9 0 -2.051956 10.790662 2.834038 3 9 0 2.376612 9.530337 -0.064745 4 8 0 1.080262 8.396937 4.427190 5 7 0 1.116691 11.145845 5.107156 6 7 0 2.109974 10.852275 5.989871 7 7 0 2.786090 12.453298 4.524057 8 7 0 -0.511674 7.354407 6.481580 9 7 0 3.780582 4.329354 12.020587 10 6 0 3.080679 11.664422 5.597873 11 6 0 1.546268 12.093260 4.240067 12 6 0 -0.121332 10.396078 5.120969 13 6 0 -0.070427 9.166025 4.161271 14 6 0 -1.365337 8.291923 4.345688 15 6 0 -1.340163 7.063204 3.416703 16 6 0 -1.495736 7.843525 5.779244 17 6 0 -2.217092 7.248371 8.039913 18 6 0 -0.890511 7.016889 7.770351 19 6 0 3.002347 4.784133 11.310836 20 6 0 0.108591 6.452944 8.693165 21 6 0 -0.127648 6.389611 10.077406 22 6 0 0.814342 5.842348 10.937095 23 6 0 2.027613 5.349322 10.426485 24 6 0 2.278277 5.417804 9.046143 25 6 0 1.327587 5.963785 8.193540 26 6 0 0.043575 9.656853 2.718522 27 6 0 1.171387 9.352172 1.950642 28 6 0 1.279142 9.839484 0.653775 29 6 0 0.298880 10.634714 0.072498 30 6 0 -0.831221 10.946991 0.827650 31 6 0 -0.935876 10.456410 2.121322 32 1 0 4.033390 11.694265 6.108062 33 1 0 0.929286 12.475985 3.439501 34 1 0 0.969559 8.015394 5.317767 35 1 0 -2.229799 8.912591 4.097867 36 1 0 -2.763123 7.040898 8.948080 37 1 0 -1.047511 6.789257 10.491314 38 1 0 0.624706 5.800689 12.004120 39 1 0 3.215472 5.040913 8.651318 40 1 0 1.519478 6.011027 7.128187 41 1 0 1.961438 8.747116 2.374029 42 1 0 0.425236 10.996429 -0.941152 43 1 0 -1.630527 11.562724 0.431444 44 1 0 -0.947110 11.054678 4.847308 45 1 0 -0.264351 10.057574 6.147408 46 1 0 -0.443361 6.472051 3.611714 47 1 0 -2.221427 6.437771 3.582417 48 1 0 -1.328725 7.376790 2.370080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876191 0.000000 3 F 8.765566 5.440917 0.000000 4 O 4.685489 4.251923 4.810675 0.000000 5 N 5.462529 3.915808 5.562897 2.831992 0.000000 6 N 5.938034 5.223481 6.202983 3.087226 1.360875 7 N 7.661384 5.387691 5.456050 4.401511 2.199165 8 N 2.570365 5.242603 7.478718 2.800294 4.349209 9 N 9.369951 12.655421 13.231651 9.027548 10.067591 10 C 7.227846 5.894590 6.092230 4.006073 2.089730 11 C 6.634634 4.076874 5.078332 3.730279 1.354243 12 C 4.103252 3.018784 5.820726 2.433459 1.447427 13 C 4.054379 2.885732 4.896931 1.409360 2.494722 14 C 2.863773 3.000039 5.915046 2.449210 3.858131 15 C 3.748498 3.839283 5.658766 2.942513 5.055860 16 C 1.755062 4.203480 7.210591 2.961433 4.264012 17 C 1.729965 6.298907 9.591400 5.024293 5.908086 18 C 2.560479 6.321196 8.853262 4.118884 5.307518 19 C 8.225624 11.553375 12.341873 8.008205 9.083652 20 C 4.004428 7.603495 9.555902 4.787672 5.991582 21 C 4.727914 8.691295 10.908653 6.116645 6.990961 22 C 6.104780 9.917712 11.708220 6.998249 7.887121 23 C 6.797985 10.192955 11.299053 6.795365 7.919894 24 C 6.321406 9.284868 9.996543 5.625407 7.048075 25 C 5.002470 7.965195 9.056490 4.490745 6.035229 26 C 5.279468 2.385398 3.633957 2.362552 3.012349 27 C 6.458759 3.638624 2.355015 2.655950 3.630955 28 C 7.625896 4.093227 1.347695 4.044646 4.643875 29 C 7.855073 3.629993 2.357001 4.957978 5.126192 30 C 6.921617 2.353769 3.618490 4.807623 4.706175 31 C 5.596581 1.365769 4.075423 3.690971 3.688300 32 H 8.009963 6.969015 6.747669 4.734835 3.132045 33 H 6.828436 3.477744 4.801180 4.199638 2.141370 34 H 4.202519 4.795892 5.765959 0.975170 3.140976 35 H 2.855268 2.270693 6.239229 3.366135 4.147902 36 H 2.465355 7.207496 10.669827 6.086781 6.830538 37 H 4.452795 8.697933 11.431033 6.624625 7.256224 38 H 6.804056 10.777512 12.752919 8.022338 8.739614 39 H 7.145387 9.728627 9.840141 5.802179 7.364521 40 H 4.940710 7.351175 8.053477 3.630545 5.532916 41 H 6.616558 4.527143 2.594884 2.261540 3.733293 42 H 8.889801 4.520053 2.593335 6.000459 6.089538 43 H 7.344545 2.558543 4.520395 5.773784 5.439052 44 H 4.165609 2.311633 6.123643 3.369024 2.082092 45 H 3.516515 3.835541 6.770783 2.743146 2.042972 46 H 4.241905 4.673624 5.551730 2.586815 5.149219 47 H 3.507316 4.420006 6.633831 3.931047 5.969408 48 H 4.640260 3.520347 4.929062 3.328005 5.260933 6 7 8 9 10 6 N 0.000000 7 N 2.273547 0.000000 8 N 4.398852 6.380112 0.000000 9 N 9.039301 11.098893 7.632496 0.000000 10 C 1.324958 1.364620 5.679980 9.774678 0.000000 11 C 2.218022 1.321906 5.631717 11.216366 2.093312 12 C 2.437588 3.611310 3.354906 9.981723 3.476926 13 C 3.307774 4.370065 2.976658 9.999625 4.270279 14 C 4.619149 5.880749 2.483890 10.054178 5.719159 15 C 5.734257 6.877885 3.188207 10.378958 6.743334 16 C 4.700861 6.415570 1.304182 8.896251 5.964539 17 C 5.992854 8.030214 2.312595 7.767787 7.316519 18 C 5.184902 7.321910 1.385052 6.863414 6.487648 19 C 8.119812 10.243204 6.502028 1.147266 8.943292 20 C 5.537820 7.781691 2.467483 5.391186 6.750826 21 C 6.452153 8.723409 3.742763 4.826476 7.627793 22 C 7.159124 9.419103 4.888379 3.501669 8.218279 23 C 7.069146 9.267169 5.102022 2.579611 8.019036 24 C 6.237195 8.378861 4.255730 3.505561 7.180157 25 C 5.419006 7.596454 2.871850 4.830614 6.504467 26 C 4.049786 4.312940 4.446365 11.352350 4.641658 27 C 4.409833 4.341280 5.230025 11.551640 4.721672 28 C 5.494539 4.907341 6.583764 12.877234 5.569563 29 C 6.192148 5.413856 7.245256 13.951223 6.271241 30 C 5.942065 5.386773 6.706392 13.796510 6.210692 31 C 4.939594 4.859395 5.367888 12.561100 5.447789 32 H 2.102961 2.154289 6.295355 9.447951 1.081130 33 H 3.245743 2.150464 6.128717 12.170970 3.153680 34 H 3.130523 4.860530 1.996350 8.149634 4.225008 35 H 5.116219 6.154461 3.325955 10.949896 6.166342 36 H 6.857454 8.925235 3.354242 7.720936 8.170122 37 H 6.836726 9.076674 4.084665 5.630300 8.047046 38 H 7.993481 10.241100 5.848406 3.482046 9.025252 39 H 6.486707 8.494828 4.894041 3.489647 7.294695 40 H 5.008207 7.063190 2.519593 5.645901 6.061360 41 H 4.186654 4.363307 4.992784 10.764849 4.489603 42 H 7.134298 6.128998 8.321002 14.957102 7.089178 43 H 6.737374 6.086798 7.454255 14.693876 6.992696 44 H 3.269890 3.999676 4.068471 10.910407 4.142248 45 H 2.508742 4.204753 2.734950 9.147033 3.751423 46 H 5.600135 6.858355 3.003223 9.651009 6.582127 47 H 6.636620 7.883431 3.488355 10.567509 7.713123 48 H 6.083300 6.880570 4.191957 11.336850 6.945882 11 12 13 14 15 11 C 0.000000 12 C 2.537185 0.000000 13 C 3.344939 1.560974 0.000000 14 C 4.789443 2.564386 1.573168 0.000000 15 C 5.857549 3.936765 2.566801 1.540583 0.000000 16 C 5.448221 2.972851 2.529496 1.507697 2.492931 17 C 7.216277 4.777081 4.830055 3.932148 4.709285 18 C 6.646077 4.362314 4.279811 3.685036 4.377052 19 C 10.273231 8.919964 8.930801 8.938375 9.293486 20 C 7.328722 5.325576 5.284971 4.945186 5.505666 21 C 8.331155 6.373233 6.535473 6.164678 6.803594 22 C 9.190201 7.445755 7.598778 7.361933 7.917618 23 C 9.164288 7.631266 7.630328 7.559571 7.963439 24 C 8.258082 6.778520 6.589958 6.605359 6.891375 25 C 7.297139 5.584379 5.335540 5.241950 5.580662 26 C 3.241800 2.519007 1.528212 2.548673 3.021457 27 C 3.591040 3.579362 2.542368 3.646278 3.700891 28 C 4.244096 4.714546 3.818038 4.797754 4.711928 29 C 4.588242 5.071546 4.360218 5.149606 5.160024 30 C 4.314045 4.386346 3.855344 4.439737 4.695319 31 C 3.650945 3.108858 2.564271 3.133249 3.654491 32 H 3.135981 4.463335 5.198395 6.620283 7.587174 33 H 1.080764 2.873525 3.532168 4.857247 5.869337 34 H 4.257115 2.626106 1.934685 2.544237 3.139350 35 H 4.939187 2.773645 2.175118 1.092675 2.162330 36 H 8.140185 5.734377 5.889000 4.969998 5.711519 37 H 8.598734 6.535103 6.831776 6.334646 7.085959 38 H 10.036247 8.309750 8.562650 8.295668 8.899348 39 H 8.484161 7.230175 6.926342 7.077523 7.228047 40 H 6.733165 5.094100 4.613502 4.611609 4.802055 41 H 3.853718 3.821345 2.738283 3.893851 3.850103 42 H 5.413389 6.116246 5.443416 6.202514 6.130072 43 H 4.987896 5.062645 4.699967 5.107815 5.407566 44 H 2.768452 1.091124 2.192310 2.838900 4.258284 45 H 3.325704 1.090237 2.185682 2.752434 4.192896 46 H 5.995952 4.216579 2.774633 2.168108 1.091671 47 H 6.827342 4.737693 3.522108 2.180218 1.093277 48 H 5.831597 4.259258 2.827196 2.177575 1.092651 16 17 18 19 20 16 C 0.000000 17 C 2.446464 0.000000 18 C 2.239226 1.373341 0.000000 19 C 7.758295 6.634301 5.716167 0.000000 20 C 3.605345 2.543274 1.472353 4.243932 0.000000 21 C 4.739169 3.042141 2.509570 3.727704 1.405683 22 C 5.995381 4.422686 3.783428 2.459038 2.430253 23 C 6.342862 5.226820 4.283839 1.432347 2.811588 24 C 5.549768 4.956997 3.771728 2.460620 2.429742 25 C 4.163340 3.773396 2.491601 3.730138 1.405295 26 C 3.876295 6.263274 5.776063 10.311430 6.779795 27 C 4.903852 7.279216 6.601059 10.575095 7.415975 28 C 6.160702 8.572780 7.957393 11.920527 8.801741 29 C 6.601389 9.015383 8.588379 12.955241 9.583283 30 C 5.881443 8.222966 7.978116 12.750461 9.107472 31 C 4.530012 6.852937 6.613917 11.494846 7.765808 32 H 6.745929 7.909902 6.991842 8.711018 7.039763 33 H 5.728422 7.641429 7.202059 11.199111 8.034398 34 H 2.513997 4.260651 3.236053 7.105642 3.817831 35 H 2.123389 4.278962 4.344482 9.820715 5.712679 36 H 3.505995 1.079798 2.212307 6.626934 2.942348 37 H 4.849329 2.754646 2.734978 4.592764 2.164028 38 H 6.886112 5.087882 4.658307 2.677163 3.413830 39 H 6.188613 5.895714 4.641086 2.680372 3.412960 40 H 3.777461 4.040324 2.689271 4.604207 2.152917 41 H 4.935993 7.197818 6.344099 9.831340 6.973360 42 H 7.667768 10.084114 9.667379 13.976599 10.656622 43 H 6.515335 8.766214 8.664399 13.629894 9.868659 44 H 3.388362 5.127724 4.985091 9.833369 6.089423 45 H 2.560053 3.909782 3.503111 8.071028 4.428693 46 H 2.772476 4.832985 4.217944 8.602235 5.111375 47 H 2.707180 4.530603 4.432325 9.473689 5.616846 48 H 3.445016 5.740444 5.429962 10.267286 6.549868 21 22 23 24 25 21 C 0.000000 22 C 1.387770 0.000000 23 C 2.418514 1.405640 0.000000 24 C 2.792201 2.428794 1.404588 0.000000 25 C 2.418262 2.793789 2.419431 1.388826 0.000000 26 C 8.053407 9.093374 9.050079 7.937393 6.727797 27 C 8.746917 9.654153 9.412537 8.188443 7.104882 28 C 10.133386 11.042636 10.780893 9.538416 8.477704 29 C 10.876627 11.885786 11.752827 10.566952 9.424815 30 C 10.335508 11.444044 11.473643 10.381933 9.151456 31 C 8.971698 10.103003 10.190209 9.147212 7.885352 32 H 7.823637 8.241769 7.932858 7.148896 6.671506 33 H 9.067682 10.011606 10.040598 9.114392 8.072688 34 H 5.147932 6.026862 5.858876 4.728743 3.550684 35 H 6.821976 8.091243 8.418662 7.551273 6.174544 36 H 2.940286 4.265086 5.291339 5.297147 4.296908 37 H 1.084981 2.135849 3.396175 3.876889 3.406210 38 H 2.150603 1.084546 2.158891 3.410355 3.878294 39 H 3.876747 3.410645 2.158088 1.084560 2.150666 40 H 3.399154 3.877299 3.402180 2.146217 1.083527 41 H 8.322508 9.114801 8.740220 7.463365 6.481929 42 H 11.955630 12.954099 12.793772 11.588826 10.468254 43 H 11.048273 12.209373 12.324335 11.280596 10.017420 44 H 7.056082 8.207106 8.516296 7.733543 6.502977 45 H 5.377502 6.470920 6.762488 6.032834 4.845620 46 H 6.473920 7.459192 7.335349 6.168612 4.938392 47 H 6.824303 7.978829 8.128982 7.151222 5.838032 48 H 7.862569 8.963313 8.959983 7.836958 6.554789 26 27 28 29 30 26 C 0.000000 27 C 1.398009 0.000000 28 C 2.413123 1.389586 0.000000 29 C 2.832461 2.435899 1.389671 0.000000 30 C 2.450536 2.795532 2.389652 1.394596 0.000000 31 C 1.398308 2.385169 2.727746 2.398769 1.387520 32 H 5.617708 5.564225 6.385557 7.176158 7.218422 33 H 3.041677 3.468936 3.851468 3.889010 3.501282 34 H 3.210593 3.628394 5.017566 5.901143 5.656697 35 H 2.761295 4.046218 5.003356 5.056038 4.097454 36 H 7.316295 8.353832 9.641966 10.053225 9.215813 37 H 8.356427 9.188859 10.559090 11.187137 10.522355 38 H 10.071248 10.676344 12.065260 12.877793 12.390224 39 H 8.158793 8.225831 9.525564 10.648628 10.605059 40 H 5.908932 6.171822 7.525481 8.523560 8.341840 41 H 2.150463 1.081448 2.148970 3.409424 3.876814 42 H 3.915781 3.409222 2.147433 1.083647 2.170204 43 H 3.415508 3.878818 3.388977 2.170865 1.083973 44 H 2.732599 3.972055 4.900879 4.952541 4.022770 45 H 3.465928 4.491301 5.710512 6.128201 5.423305 46 H 3.343330 3.696169 4.801669 5.514048 5.284557 47 H 4.029769 4.761052 5.692327 6.023770 5.463926 48 H 2.683897 3.213817 3.976372 4.306047 3.920834 31 32 33 34 35 31 C 0.000000 32 H 6.489991 0.000000 33 H 3.048788 4.167465 0.000000 34 H 4.450449 4.852394 4.840081 0.000000 35 H 2.822117 7.141858 4.807395 3.539634 0.000000 36 H 7.849152 8.712756 8.574293 5.297333 5.226111 37 H 9.138777 8.311893 9.272253 5.686614 6.839775 38 H 11.035436 9.006490 10.863013 7.052033 8.963313 39 H 9.444689 7.169675 9.363225 5.000423 8.085468 40 H 7.131542 6.297587 7.466620 2.756359 5.626632 41 H 3.373422 5.188609 4.013107 3.191368 4.534917 42 H 3.394553 7.949665 4.651158 6.953914 6.064924 43 H 2.135921 8.020053 4.054022 6.574204 4.563441 44 H 2.790886 5.177253 2.742790 3.623837 2.606816 45 H 4.101144 4.599009 3.821811 2.526131 3.061796 46 H 4.282401 7.317415 6.161253 2.699789 3.063322 47 H 4.465076 8.551745 6.812301 3.960142 2.527942 48 H 3.114526 7.833605 5.678385 3.791936 2.481102 36 37 38 39 40 36 H 0.000000 37 H 2.321254 0.000000 38 H 4.728096 2.462145 0.000000 39 H 6.311230 4.961383 4.304719 0.000000 40 H 4.765849 4.301825 4.961813 2.477388 0.000000 41 H 8.273500 8.875658 10.159081 7.396817 5.503047 42 H 11.117948 12.270720 13.950468 11.630523 9.548079 43 H 9.708902 11.150197 13.123032 11.557858 9.251499 44 H 6.018693 7.075218 9.016372 8.243965 6.060105 45 H 4.815388 5.492245 7.294695 6.598911 4.529737 46 H 5.846511 6.913358 8.486694 6.390057 4.053499 47 H 5.426559 7.016729 8.912431 7.563389 5.171940 48 H 6.740950 8.147314 9.955637 8.096913 5.711142 41 42 43 44 45 41 H 0.000000 42 H 4.290659 0.000000 43 H 4.960192 2.535916 0.000000 44 H 4.461120 5.949201 4.497224 0.000000 45 H 4.572726 7.183638 6.066644 1.775003 0.000000 46 H 3.534238 6.477117 6.118696 4.772936 4.395198 47 H 4.928452 6.946140 6.045076 4.953752 4.848949 48 H 3.564124 5.209838 4.622925 4.450746 4.752652 46 47 48 46 H 0.000000 47 H 1.778638 0.000000 48 H 1.773155 1.774383 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320859 0.0727680 0.0651045 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8845728153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8259307830 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000560 0.000227 -0.000344 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120106 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003924 -0.000005118 -0.000025459 2 9 0.000005977 0.000009297 -0.000000028 3 9 0.000005643 -0.000000152 -0.000003160 4 8 0.000023184 0.000047547 0.000029238 5 7 -0.000031699 0.000061421 0.000027234 6 7 0.000013204 -0.000019404 -0.000026051 7 7 0.000006318 -0.000000250 -0.000003069 8 7 -0.000004352 0.000009020 0.000002914 9 7 0.027139370 -0.015855114 0.024747848 10 6 -0.000001383 -0.000001891 -0.000002645 11 6 -0.000000609 -0.000007540 -0.000001007 12 6 0.000004408 -0.000021389 -0.000012815 13 6 -0.000002647 -0.000047714 -0.000002589 14 6 -0.000017198 -0.000000322 0.000005220 15 6 -0.000004972 0.000001768 -0.000000048 16 6 -0.000027007 0.000018294 0.000002237 17 6 0.000022566 -0.000018602 -0.000009943 18 6 -0.000037941 0.000003059 -0.000007075 19 6 -0.026548023 0.015516966 -0.024210169 20 6 0.000078662 -0.000034479 0.000070005 21 6 -0.000063096 0.000035439 -0.000128897 22 6 0.000403005 -0.000164538 -0.000155678 23 6 -0.000767298 0.000439320 -0.000702148 24 6 -0.000077794 -0.000037124 0.000458979 25 6 -0.000109145 0.000087543 -0.000037230 26 6 0.000023307 0.000016747 0.000008453 27 6 -0.000006959 -0.000011129 -0.000005396 28 6 -0.000008185 -0.000004494 0.000000809 29 6 0.000009743 0.000014674 0.000005977 30 6 -0.000004717 -0.000007631 -0.000003155 31 6 -0.000000252 0.000000860 0.000001440 32 1 -0.000000224 0.000000430 0.000000278 33 1 -0.000003717 0.000006648 0.000006128 34 1 -0.000029803 -0.000048155 -0.000010911 35 1 0.000014215 0.000011724 -0.000015625 36 1 0.000006989 0.000020268 0.000004555 37 1 -0.000013749 -0.000002538 -0.000011056 38 1 -0.000007813 0.000001909 0.000017930 39 1 0.000015713 -0.000003012 -0.000010457 40 1 -0.000013933 -0.000002147 -0.000006045 41 1 0.000004949 0.000009560 0.000005267 42 1 -0.000005799 -0.000011072 -0.000004988 43 1 0.000000827 0.000001158 0.000000241 44 1 -0.000012832 -0.000017721 -0.000002975 45 1 0.000022647 0.000009476 0.000005364 46 1 0.000004684 0.000003922 -0.000005545 47 1 0.000005301 -0.000004031 0.000007075 48 1 -0.000005639 -0.000001485 -0.000003028 ------------------------------------------------------------------- Cartesian Forces: Max 0.027139370 RMS 0.004665090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004907 RMS 0.002481840 Search for a local minimum. Step number 136 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311973 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31659 -0.00002 0.00000 -0.00002 -0.00002 3.31656 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58093 -0.00000 0.00000 -0.00000 -0.00000 2.58093 R4 2.54677 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66330 -0.00000 0.00000 -0.00000 -0.00000 2.66330 R6 1.84281 0.00001 0.00000 0.00002 0.00002 1.84282 R7 2.57168 -0.00000 0.00000 -0.00000 -0.00000 2.57168 R8 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R9 2.73524 0.00001 0.00000 0.00001 0.00001 2.73525 R10 2.50381 0.00000 0.00000 0.00000 0.00000 2.50381 R11 2.57876 -0.00000 0.00000 -0.00000 -0.00000 2.57876 R12 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61737 0.00000 0.00000 0.00001 0.00001 2.61737 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94981 -0.00000 0.00000 -0.00000 -0.00000 2.94981 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97286 -0.00000 0.00000 -0.00001 -0.00001 2.97285 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91128 -0.00000 0.00000 -0.00000 -0.00000 2.91128 R24 2.84913 -0.00000 0.00000 -0.00000 -0.00000 2.84913 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06486 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59522 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78234 0.00005 0.00000 0.00007 0.00007 2.78241 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65636 -0.00012 0.00000 -0.00014 -0.00014 2.65621 R34 2.65562 -0.00011 0.00000 -0.00014 -0.00014 2.65548 R35 2.62251 0.00012 0.00000 0.00015 0.00015 2.62266 R36 2.05032 0.00001 0.00000 0.00001 0.00001 2.05033 R37 2.65627 -0.00034 0.00000 -0.00042 -0.00042 2.65585 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65429 -0.00034 0.00000 -0.00043 -0.00043 2.65386 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R43 2.64185 -0.00000 0.00000 -0.00000 -0.00000 2.64185 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86830 -0.00001 0.00000 -0.00001 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Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032635 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.393635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012478 7.923909 6.658979 2 9 0 -2.052004 10.791087 2.833475 3 9 0 2.376699 9.530367 -0.064935 4 8 0 1.079898 8.397102 4.426900 5 7 0 1.116456 11.146030 5.106849 6 7 0 2.109687 10.852389 5.989596 7 7 0 2.785958 12.453395 4.523835 8 7 0 -0.512251 7.354709 6.481151 9 7 0 3.797852 4.318729 12.037205 10 6 0 3.080456 11.664484 5.597649 11 6 0 1.546125 12.093432 4.239793 12 6 0 -0.121611 10.396325 5.120583 13 6 0 -0.070713 9.166273 4.160885 14 6 0 -1.365697 8.292262 4.345191 15 6 0 -1.340529 7.063541 3.416209 16 6 0 -1.496241 7.843880 5.778738 17 6 0 -2.217763 7.248760 8.039353 18 6 0 -0.891182 7.017204 7.769901 19 6 0 3.001732 4.784025 11.311034 20 6 0 0.107851 6.453198 8.692807 21 6 0 -0.128430 6.389832 10.076961 22 6 0 0.813590 5.842476 10.936686 23 6 0 2.026695 5.349483 10.426261 24 6 0 2.277414 5.417967 9.046160 25 6 0 1.326823 5.964008 8.193360 26 6 0 0.043445 9.657097 2.718146 27 6 0 1.171295 9.352324 1.950360 28 6 0 1.279193 9.839611 0.653495 29 6 0 0.299041 10.634910 0.072130 30 6 0 -0.831095 10.947287 0.827187 31 6 0 -0.935893 10.456730 2.120858 32 1 0 4.033149 11.694262 6.107877 33 1 0 0.929196 12.476206 3.439209 34 1 0 0.969066 8.015534 5.317458 35 1 0 -2.230094 8.912990 4.097293 36 1 0 -2.763867 7.041329 8.947484 37 1 0 -1.048302 6.789494 10.490846 38 1 0 0.623892 5.800798 12.003712 39 1 0 3.214645 5.041034 8.651426 40 1 0 1.518842 6.011232 7.128026 41 1 0 1.961264 8.747212 2.373819 42 1 0 0.425503 10.996597 -0.941517 43 1 0 -1.630320 11.563080 0.430910 44 1 0 -0.947333 11.054972 4.846869 45 1 0 -0.264714 10.057823 6.147011 46 1 0 -0.443781 6.472330 3.611293 47 1 0 -2.221848 6.438168 3.581857 48 1 0 -1.328987 7.377122 2.369584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876238 0.000000 3 F 8.765555 5.440919 0.000000 4 O 4.685470 4.251938 4.810672 0.000000 5 N 5.462533 3.915782 5.562907 2.832009 0.000000 6 N 5.938067 5.223459 6.202934 3.087219 1.360873 7 N 7.661393 5.387621 5.456043 4.401540 2.199170 8 N 2.570359 5.242620 7.478687 2.800262 4.349196 9 N 9.396979 12.681516 13.253024 9.051913 10.091172 10 C 7.227874 5.894542 6.092175 4.006080 2.089731 11 C 6.634625 4.076808 5.078369 3.730313 1.354243 12 C 4.103244 3.018793 5.820742 2.433457 1.447431 13 C 4.054371 2.885750 4.896933 1.409359 2.494726 14 C 2.863771 3.000071 5.915036 2.449205 3.858134 15 C 3.748493 3.839319 5.658744 2.942507 5.055864 16 C 1.755050 4.203507 7.210577 2.961421 4.264014 17 C 1.729980 6.298946 9.591367 5.024250 5.908072 18 C 2.560499 6.321233 8.853231 4.118851 5.307509 19 C 8.226251 11.553962 12.342249 8.008687 9.084123 20 C 4.004484 7.603553 9.555872 4.787651 5.991581 21 C 4.727973 8.691333 10.908561 6.116566 6.990935 22 C 6.104911 9.917782 11.708096 6.998168 7.887104 23 C 6.798039 10.192999 11.299004 6.795347 7.919888 24 C 6.321497 9.285027 9.996687 5.625554 7.048170 25 C 5.002506 7.965269 9.056522 4.490783 6.035243 26 C 5.279467 2.385401 3.633962 2.362554 3.012338 27 C 6.458747 3.638624 2.355019 2.655946 3.630953 28 C 7.625890 4.093225 1.347699 4.044643 4.643876 29 C 7.855079 3.629990 2.357003 4.957978 5.126189 30 C 6.921636 2.353764 3.618492 4.807626 4.706162 31 C 5.596600 1.365767 4.075428 3.690977 3.688281 32 H 8.010002 6.968968 6.747583 4.734832 3.132046 33 H 6.828405 3.477656 4.801276 4.199683 2.141368 34 H 4.202471 4.795907 5.765962 0.975179 3.141033 35 H 2.855283 2.270727 6.239218 3.366130 4.147900 36 H 2.465362 7.207533 10.669791 6.086735 6.830516 37 H 4.452874 8.698016 11.430990 6.624582 7.256239 38 H 6.804187 10.777599 12.752814 8.022270 8.739613 39 H 7.145479 9.728784 9.840286 5.802323 7.364605 40 H 4.940769 7.351266 8.053504 3.630583 5.532922 41 H 6.616535 4.527143 2.594888 2.261531 3.733294 42 H 8.889807 4.520049 2.593336 6.000459 6.089539 43 H 7.344574 2.558537 4.520397 5.773789 5.439036 44 H 4.165588 2.311642 6.123678 3.369023 2.082092 45 H 3.516519 3.835570 6.770786 2.743129 2.042978 46 H 4.241895 4.673653 5.551698 2.586805 5.149223 47 H 3.507307 4.420048 6.633809 3.931036 5.969409 48 H 4.640262 3.520384 4.929042 3.328007 5.260939 6 7 8 9 10 6 N 0.000000 7 N 2.273547 0.000000 8 N 4.398858 6.380115 0.000000 9 N 9.061577 11.119687 7.659236 0.000000 10 C 1.324958 1.364619 5.679990 9.795032 0.000000 11 C 2.218018 1.321908 5.631704 11.239035 2.093309 12 C 2.437595 3.611316 3.354873 10.006948 3.476932 13 C 3.307766 4.370066 2.976634 10.025012 4.270271 14 C 4.619157 5.880747 2.483888 10.080589 5.719162 15 C 5.734255 6.877882 3.188211 10.404735 6.743328 16 C 4.700883 6.415578 1.304188 8.923145 5.964559 17 C 5.992869 8.030214 2.312573 7.794583 7.316534 18 C 5.184915 7.321917 1.385054 6.890478 6.487665 19 C 8.120252 10.243625 6.502636 1.173725 8.943695 20 C 5.537831 7.781706 2.467523 5.418216 6.750843 21 C 6.452142 8.723397 3.742748 4.852598 7.627787 22 C 7.159106 9.419084 4.888405 3.526863 8.218259 23 C 7.069148 9.267183 5.102066 2.606644 8.019049 24 C 6.237280 8.378979 4.255876 3.530779 7.180257 25 C 5.419014 7.596488 2.871916 4.856755 6.504488 26 C 4.049749 4.312908 4.446346 11.377108 4.641614 27 C 4.409785 4.341262 5.229996 11.574986 4.721621 28 C 5.494489 4.907315 6.583736 12.900102 5.569504 29 C 6.192103 5.413809 7.245237 13.974936 6.271177 30 C 5.942026 5.386710 6.706383 13.821339 6.210629 31 C 4.939559 4.859337 5.367882 12.586395 5.447735 32 H 2.102961 2.154288 6.295372 9.466297 1.081130 33 H 3.245738 2.150465 6.128695 12.194226 3.153677 34 H 3.130581 4.860612 1.996289 8.174557 4.225082 35 H 5.116227 6.154445 3.325958 10.976591 6.166339 36 H 6.857464 8.925228 3.354219 7.746940 8.170133 37 H 6.836758 9.076703 4.084663 5.655184 8.047083 38 H 7.993482 10.241100 5.848431 3.503094 9.025251 39 H 6.486765 8.494932 4.894175 3.510748 7.294769 40 H 5.008186 7.063205 2.519666 5.670845 6.061350 41 H 4.186602 4.363311 4.992746 10.787285 4.489560 42 H 7.134256 6.128955 8.320981 14.980450 7.089115 43 H 6.737338 6.086724 7.454252 14.719094 6.992631 44 H 3.269899 3.999675 4.068429 10.935934 4.142253 45 H 2.508764 4.204767 2.734913 9.172569 3.751443 46 H 5.600129 6.858359 3.003226 9.676024 6.582121 47 H 6.636622 7.883426 3.488362 10.593475 7.713121 48 H 6.083292 6.880561 4.191961 11.362268 6.945867 11 12 13 14 15 11 C 0.000000 12 C 2.537185 0.000000 13 C 3.344944 1.560974 0.000000 14 C 4.789437 2.564383 1.573165 0.000000 15 C 5.857547 3.936762 2.566798 1.540583 0.000000 16 C 5.448214 2.972835 2.529486 1.507695 2.492934 17 C 7.216257 4.777054 4.830031 3.932143 4.709279 18 C 6.646068 4.362291 4.279796 3.685047 4.377064 19 C 10.273689 8.920474 8.931329 8.938967 9.294067 20 C 7.328725 5.325569 5.284976 4.945226 5.505707 21 C 8.331130 6.373203 6.535435 6.164679 6.803579 22 C 9.190182 7.445750 7.598756 7.361967 7.917626 23 C 9.164289 7.631255 7.630330 7.559609 7.963480 24 C 8.258195 6.778608 6.590099 6.605524 6.891573 25 C 7.297165 5.584384 5.335584 5.242026 5.580762 26 C 3.241787 2.519008 1.528214 2.548672 3.021458 27 C 3.591055 3.579365 2.542365 3.646268 3.700878 28 C 4.244113 4.714558 3.818038 4.797744 4.711910 29 C 4.588237 5.071563 4.360222 5.149602 5.160013 30 C 4.314012 4.386362 3.855352 4.439742 4.695321 31 C 3.650903 3.108867 2.564280 3.133259 3.654503 32 H 3.135979 4.463341 5.198383 6.620287 7.587164 33 H 1.080764 2.873520 3.532179 4.857234 5.869337 34 H 4.257184 2.626119 1.934684 2.544209 3.139310 35 H 4.939165 2.773645 2.175115 1.092675 2.162327 36 H 8.140156 5.734343 5.888972 4.969992 5.711514 37 H 8.598749 6.535114 6.831776 6.334677 7.085971 38 H 10.036244 8.309760 8.562641 8.295710 8.899364 39 H 8.484267 7.230256 6.926480 7.077689 7.228253 40 H 6.733187 5.094110 4.613555 4.611706 4.802181 41 H 3.853749 3.821341 2.738274 3.893836 3.850086 42 H 5.413392 6.116267 5.443421 6.202508 6.130055 43 H 4.987851 5.062662 4.699976 5.107824 5.407572 44 H 2.768442 1.091124 2.192310 2.838886 4.258275 45 H 3.325706 1.090237 2.185679 2.752439 4.192896 46 H 5.995959 4.216572 2.774627 2.168107 1.091671 47 H 6.827336 4.737687 3.522103 2.180216 1.093277 48 H 5.831597 4.259265 2.827202 2.177579 1.092653 16 17 18 19 20 16 C 0.000000 17 C 2.446455 0.000000 18 C 2.239245 1.373332 0.000000 19 C 7.758916 6.634903 5.716773 0.000000 20 C 3.605399 2.543305 1.472388 4.244502 0.000000 21 C 4.739186 3.042190 2.509565 3.728199 1.405606 22 C 5.995445 4.422813 3.783486 2.459353 2.430235 23 C 6.342914 5.226854 4.283871 1.432922 2.811585 24 C 5.549917 4.957023 3.771790 2.460929 2.429725 25 C 4.163413 3.773380 2.491603 3.730627 1.405221 26 C 3.876288 6.263258 5.776053 10.311936 6.779800 27 C 4.903838 7.279185 6.601034 10.575541 7.415958 28 C 6.160689 8.572755 7.957370 11.920958 8.801725 29 C 6.601383 9.015374 8.588370 12.955708 9.583284 30 C 5.881446 8.222973 7.978122 12.750977 9.107493 31 C 4.530018 6.852945 6.613926 11.495382 7.765834 32 H 6.745956 7.909930 6.991869 8.711374 7.039785 33 H 5.728401 7.641392 7.202039 11.199584 8.034396 34 H 2.513957 4.260579 3.235994 7.106147 3.817795 35 H 2.123392 4.278978 4.344506 9.821324 5.712732 36 H 3.505983 1.079796 2.212291 6.627512 2.942367 37 H 4.849365 2.754702 2.734974 4.593189 2.163961 38 H 6.886178 5.088000 4.658353 2.677266 3.413798 39 H 6.188759 5.895740 4.641137 2.680467 3.412930 40 H 3.777553 4.040323 2.689275 4.604623 2.152851 41 H 4.935972 7.197771 6.344058 9.831746 6.973323 42 H 7.667761 10.084105 9.667369 13.977053 10.656621 43 H 6.515342 8.766234 8.664415 13.630429 9.868691 44 H 3.388331 5.127689 4.985061 9.833886 6.089414 45 H 2.560044 3.909757 3.503084 8.071539 4.428679 46 H 2.772479 4.832968 4.217947 8.602788 5.111404 47 H 2.707180 4.530602 4.432343 9.474289 5.616897 48 H 3.445021 5.740443 5.429976 10.267853 6.549907 21 22 23 24 25 21 C 0.000000 22 C 1.387850 0.000000 23 C 2.418450 1.405417 0.000000 24 C 2.791981 2.428389 1.404360 0.000000 25 C 2.418066 2.793567 2.419361 1.388903 0.000000 26 C 8.053367 9.093341 9.050075 7.937544 6.727847 27 C 8.746845 9.654069 9.412510 8.188592 7.104922 28 C 10.133316 11.042549 10.780861 9.538565 8.477743 29 C 10.876584 11.885738 11.752811 10.567104 9.424863 30 C 10.335495 11.444040 11.473647 10.382087 9.151512 31 C 8.971691 10.103012 10.190222 9.147365 7.885411 32 H 7.823640 8.241745 7.932876 7.148986 6.671525 33 H 9.067650 10.011588 10.040596 9.114512 8.072718 34 H 5.147841 6.026779 5.858862 4.728884 3.550712 35 H 6.822005 8.091314 8.418709 7.551430 6.174618 36 H 2.940356 4.265252 5.291371 5.297127 4.296867 37 H 1.084985 2.135944 3.396086 3.876672 3.406037 38 H 2.150655 1.084559 2.158678 3.409957 3.878084 39 H 3.876540 3.410248 2.157871 1.084572 2.150716 40 H 3.398979 3.877080 3.402084 2.146307 1.083530 41 H 8.322407 9.114677 8.740175 7.463508 6.481958 42 H 11.955584 12.954045 12.793752 11.588977 10.468300 43 H 11.048279 12.209395 12.324349 11.280751 10.017481 44 H 7.056060 8.207121 8.516281 7.733619 6.502975 45 H 5.377475 6.470926 6.762470 6.032889 4.845601 46 H 6.473880 7.459161 7.335382 6.168822 4.938498 47 H 6.824304 7.978862 8.129035 7.151418 5.838138 48 H 7.862553 8.963315 8.960020 7.837160 6.554890 26 27 28 29 30 26 C 0.000000 27 C 1.398009 0.000000 28 C 2.413124 1.389586 0.000000 29 C 2.832464 2.435899 1.389671 0.000000 30 C 2.450538 2.795531 2.389651 1.394596 0.000000 31 C 1.398310 2.385168 2.727746 2.398770 1.387520 32 H 5.617655 5.564156 6.385474 7.176073 7.218346 33 H 3.041687 3.468994 3.851536 3.889047 3.501267 34 H 3.210596 3.628396 5.017569 5.901147 5.656703 35 H 2.761289 4.046206 5.003345 5.056033 4.097457 36 H 7.316276 8.353798 9.641938 10.053216 9.215820 37 H 8.356430 9.188831 10.559068 11.187145 10.522391 38 H 10.071231 10.676276 12.065192 12.877765 12.390240 39 H 8.158944 8.225982 9.525714 10.648780 10.605213 40 H 5.908991 6.171865 7.525522 8.523614 8.341907 41 H 2.150461 1.081448 2.148970 3.409423 3.876812 42 H 3.915784 3.409222 2.147432 1.083647 2.170205 43 H 3.415510 3.878817 3.388976 2.170865 1.083973 44 H 2.732610 3.972073 4.900909 4.952579 4.022804 45 H 3.465928 4.491295 5.710515 6.128216 5.423325 46 H 3.343328 3.696151 4.801644 5.514030 5.284552 47 H 4.029771 4.761040 5.692311 6.023762 5.463932 48 H 2.683906 3.213810 3.976357 4.306037 3.920837 31 32 33 34 35 31 C 0.000000 32 H 6.489930 0.000000 33 H 3.048752 4.167463 0.000000 34 H 4.450457 4.852464 4.840145 0.000000 35 H 2.822124 7.141858 4.807359 3.539612 0.000000 36 H 7.849158 8.712782 8.574246 5.297259 5.226125 37 H 9.138816 8.311938 9.272259 5.686553 6.839839 38 H 11.035463 9.006487 10.863010 7.051963 8.963394 39 H 9.444843 7.169730 9.363347 5.000561 8.085626 40 H 7.131614 6.297561 7.466656 2.756381 5.626727 41 H 3.373420 5.188544 4.013180 3.191367 4.534901 42 H 3.394554 7.949579 4.651205 6.953918 6.064917 43 H 2.135922 8.019977 4.053983 6.574211 4.563449 44 H 2.790907 5.177261 2.742768 3.623841 2.606804 45 H 4.101160 4.599031 3.821804 2.526126 3.061814 46 H 4.282407 7.317404 6.161266 2.699743 3.063320 47 H 4.465091 8.551742 6.812292 3.960092 2.527941 48 H 3.114542 7.833583 5.678392 3.791910 2.481101 36 37 38 39 40 36 H 0.000000 37 H 2.321325 0.000000 38 H 4.728251 2.462217 0.000000 39 H 6.311215 4.961179 4.304308 0.000000 40 H 4.765829 4.301683 4.961606 2.477454 0.000000 41 H 8.273450 8.875599 10.158974 7.396963 5.503073 42 H 11.117940 12.270727 13.950435 11.630675 9.548130 43 H 9.708923 11.150255 13.123075 11.558013 9.251573 44 H 6.018651 7.075236 9.016401 8.244038 6.060116 45 H 4.815356 5.492257 7.294712 6.598955 4.529720 46 H 5.846495 6.913341 8.486671 6.390277 4.053630 47 H 5.426560 7.016749 8.912470 7.563595 5.172074 48 H 6.740950 8.147330 9.955650 8.097125 5.711266 41 42 43 44 45 41 H 0.000000 42 H 4.290659 0.000000 43 H 4.960190 2.535916 0.000000 44 H 4.461128 5.949244 4.497259 0.000000 45 H 4.572707 7.183657 6.066670 1.775005 0.000000 46 H 3.534214 6.477092 6.118696 4.772925 4.395189 47 H 4.928434 6.946125 6.045088 4.953738 4.848947 48 H 3.564115 5.209820 4.622932 4.450750 4.752661 46 47 48 46 H 0.000000 47 H 1.778638 0.000000 48 H 1.773155 1.774385 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319446 0.0727155 0.0650535 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0128722280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9542443231 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000513 -0.000244 0.000374 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157105 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002277 -0.000020404 0.000007094 2 9 0.000003052 0.000007094 0.000004971 3 9 -0.000001870 0.000001553 0.000002599 4 8 0.000018043 0.000037311 0.000042086 5 7 -0.000037917 0.000057935 0.000026032 6 7 0.000014429 -0.000023744 -0.000021218 7 7 -0.000001980 -0.000004380 -0.000003363 8 7 0.000003535 -0.000002403 -0.000002593 9 7 -0.015868732 0.009273103 -0.014471851 10 6 0.000001203 -0.000002586 -0.000000272 11 6 0.000002711 -0.000001515 -0.000005276 12 6 0.000010714 -0.000016764 -0.000014756 13 6 0.000002074 -0.000038186 -0.000004722 14 6 -0.000017989 0.000003753 0.000001889 15 6 -0.000006516 -0.000003859 0.000002582 16 6 0.000004664 0.000009343 0.000003842 17 6 -0.000015938 -0.000006373 -0.000002298 18 6 0.000020545 -0.000011113 0.000002769 19 6 0.015525083 -0.009067882 0.014159349 20 6 -0.000041874 0.000029666 -0.000040502 21 6 0.000029422 -0.000038341 0.000071863 22 6 -0.000235260 0.000099771 0.000091647 23 6 0.000443533 -0.000268277 0.000409368 24 6 0.000039093 0.000007481 -0.000269928 25 6 0.000083726 -0.000004652 0.000028035 26 6 0.000020370 0.000016195 0.000005381 27 6 -0.000005549 -0.000013130 -0.000004067 28 6 0.000000126 -0.000006332 -0.000004006 29 6 0.000007900 0.000014937 0.000006517 30 6 -0.000003759 -0.000007981 -0.000003525 31 6 0.000002297 0.000000711 -0.000000349 32 1 -0.000000568 0.000000412 0.000000366 33 1 -0.000003570 0.000007241 0.000005854 34 1 -0.000021145 -0.000037818 -0.000025673 35 1 0.000013334 0.000012978 -0.000015006 36 1 0.000002571 0.000021014 0.000008424 37 1 0.000001469 -0.000012485 0.000005690 38 1 0.000004590 0.000000514 -0.000010305 39 1 -0.000008147 0.000004529 0.000006700 40 1 0.000004073 -0.000010128 0.000002683 41 1 0.000005711 0.000009715 0.000003628 42 1 -0.000005702 -0.000010910 -0.000004489 43 1 0.000001016 0.000001085 0.000000410 44 1 -0.000013643 -0.000018109 -0.000003242 45 1 0.000023532 0.000012182 0.000007606 46 1 0.000004700 0.000004150 -0.000006491 47 1 0.000004891 -0.000005488 0.000005242 48 1 -0.000005971 0.000000191 0.000001308 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868732 RMS 0.002727954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393112 RMS 0.001451283 Search for a local minimum. Step number 137 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312118 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31656 0.00001 0.00000 0.00002 0.00002 3.31658 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58093 0.00000 0.00000 0.00000 0.00000 2.58093 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54677 R5 2.66330 0.00000 0.00000 0.00000 0.00000 2.66330 R6 1.84282 -0.00001 0.00000 -0.00001 -0.00001 1.84281 R7 2.57168 0.00000 0.00000 0.00000 0.00000 2.57168 R8 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R9 2.73525 -0.00000 0.00000 -0.00001 -0.00001 2.73524 R10 2.50381 -0.00000 0.00000 -0.00000 -0.00000 2.50381 R11 2.57876 0.00000 0.00000 0.00000 0.00000 2.57876 R12 2.49804 -0.00000 0.00000 -0.00001 -0.00001 2.49804 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61737 -0.00000 0.00000 -0.00000 -0.00000 2.61737 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94981 0.00000 0.00000 0.00000 0.00000 2.94981 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97285 0.00000 0.00000 0.00001 0.00001 2.97286 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91128 0.00000 0.00000 0.00000 0.00000 2.91128 R24 2.84913 -0.00000 0.00000 -0.00000 -0.00000 2.84913 R25 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59522 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78241 -0.00003 0.00000 -0.00007 -0.00007 2.78234 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65621 0.00007 0.00000 0.00015 0.00015 2.65636 R34 2.65548 0.00007 0.00000 0.00014 0.00014 2.65562 R35 2.62266 -0.00007 0.00000 -0.00015 -0.00015 2.62251 R36 2.05033 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R37 2.65585 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65386 0.00020 0.00000 0.00043 0.00043 2.65429 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R43 2.64185 0.00000 0.00000 0.00000 0.00000 2.64185 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86829 0.00000 0.00000 0.00000 0.00000 1.86829 A3 1.91208 0.00000 0.00000 0.00000 0.00000 1.91208 A4 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10175 A5 2.26505 -0.00000 0.00000 -0.00000 -0.00000 2.26505 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78653 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.96721 -0.00001 0.00000 -0.00001 -0.00001 1.96720 A9 2.01418 -0.00000 0.00000 -0.00000 -0.00000 2.01418 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14792 0.00000 0.00000 0.00000 0.00000 2.14792 A12 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A13 2.14234 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21194 0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A17 1.85670 -0.00000 0.00000 -0.00000 -0.00000 1.85670 A18 1.92423 -0.00000 0.00000 -0.00000 -0.00000 1.92423 A19 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A20 1.90103 0.00000 0.00000 0.00001 0.00001 1.90103 A21 1.91839 -0.00000 0.00000 -0.00000 -0.00000 1.91839 A22 1.92487 0.00000 0.00000 0.00001 0.00001 1.92488 A23 1.86763 0.00000 0.00000 0.00000 0.00000 1.86763 A24 1.91657 0.00000 0.00000 0.00000 0.00000 1.91657 A25 1.90685 0.00000 0.00000 0.00001 0.00001 1.90686 A26 1.92893 -0.00001 0.00000 -0.00001 -0.00001 1.92892 A27 1.93801 0.00000 0.00000 0.00000 0.00000 1.93801 A28 1.92612 0.00001 0.00000 0.00001 0.00001 1.92613 A29 1.88494 -0.00000 0.00000 -0.00001 -0.00001 1.88493 A30 1.91513 -0.00000 0.00000 -0.00001 -0.00001 1.91512 A31 1.90625 0.00000 0.00000 0.00000 0.00000 1.90626 A32 1.89248 0.00000 0.00000 0.00000 0.00000 1.89248 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92717 A36 1.90215 -0.00000 0.00000 -0.00000 -0.00000 1.90215 A37 1.89433 -0.00000 0.00000 -0.00000 -0.00000 1.89433 A38 1.89422 0.00000 0.00000 0.00000 0.00000 1.89422 A39 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0.00000 -0.00000 -0.00000 2.09443 A77 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A82 2.05065 0.00000 0.00000 0.00000 0.00000 2.05065 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13966 -0.00000 0.00000 -0.00001 -0.00001 3.13965 A85 3.14457 0.00000 0.00000 0.00001 0.00001 3.14457 D1 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D2 3.13324 -0.00000 0.00000 -0.00000 -0.00000 3.13324 D3 0.00759 -0.00000 0.00000 -0.00001 -0.00001 0.00758 D4 -3.10879 -0.00001 0.00000 -0.00003 -0.00003 -3.10882 D5 1.16277 0.00003 0.00000 0.00006 0.00006 1.16283 D6 -0.95283 0.00003 0.00000 0.00006 0.00006 -0.95278 D7 -3.05170 0.00003 0.00000 0.00007 0.00007 -3.05163 D8 0.01085 0.00000 0.00000 0.00000 0.00000 0.01086 D9 3.06230 -0.00001 0.00000 -0.00003 -0.00003 3.06227 D10 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0.00000 -0.00003 -0.00003 0.02163 D103 -0.00094 -0.00001 0.00000 -0.00001 -0.00001 -0.00095 D104 3.12832 -0.00000 0.00000 -0.00001 -0.00001 3.12831 D105 -0.02678 0.00001 0.00000 0.00003 0.00003 -0.02676 D106 3.10495 0.00001 0.00000 0.00003 0.00003 3.10498 D107 -3.13280 0.00001 0.00000 0.00001 0.00001 -3.13279 D108 -0.00107 0.00001 0.00000 0.00001 0.00001 -0.00105 D109 -3.14121 0.00000 0.00000 0.00001 0.00001 -3.14120 D110 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D111 0.01279 0.00000 0.00000 0.00000 0.00000 0.01279 D112 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00191 0.00001 0.00000 0.00001 0.00001 -0.00190 D115 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D116 3.13772 0.00001 0.00000 0.00001 0.00001 3.13773 D117 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D118 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D119 -3.13968 -0.00001 0.00000 -0.00001 -0.00001 -3.13970 D120 0.00197 -0.00001 0.00000 -0.00001 -0.00001 0.00196 D121 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D122 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D123 -0.00804 -0.00000 0.00000 -0.00000 -0.00000 -0.00805 D124 -3.13994 -0.00000 0.00000 -0.00001 -0.00001 -3.13995 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032686 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-5.645346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.011942 7.923435 6.659577 2 9 0 -2.051885 10.790755 2.834116 3 9 0 2.376564 9.530248 -0.064771 4 8 0 1.080290 8.396926 4.427210 5 7 0 1.116714 11.145877 5.107152 6 7 0 2.110098 10.852265 5.989739 7 7 0 2.786038 12.453376 4.523940 8 7 0 -0.511680 7.354418 6.481590 9 7 0 3.780555 4.329377 12.020623 10 6 0 3.080752 11.664443 5.597680 11 6 0 1.546189 12.093342 4.240066 12 6 0 -0.121282 10.396064 5.121021 13 6 0 -0.070392 9.166028 4.161301 14 6 0 -1.365316 8.291939 4.345697 15 6 0 -1.340146 7.063225 3.416705 16 6 0 -1.495740 7.843529 5.779246 17 6 0 -2.217120 7.248330 8.039893 18 6 0 -0.890530 7.016872 7.770351 19 6 0 3.002318 4.784143 11.310866 20 6 0 0.108568 6.452935 8.693173 21 6 0 -0.127724 6.389503 10.077401 22 6 0 0.814264 5.842247 10.937096 23 6 0 2.027584 5.349318 10.426508 24 6 0 2.278297 5.417892 9.046179 25 6 0 1.327614 5.963876 8.193570 26 6 0 0.043605 9.656871 2.718557 27 6 0 1.171393 9.352156 1.950655 28 6 0 1.279123 9.839438 0.653774 29 6 0 0.298862 10.634678 0.072508 30 6 0 -0.831207 10.947002 0.827687 31 6 0 -0.935837 10.456451 2.121372 32 1 0 4.033519 11.694265 6.107765 33 1 0 0.929116 12.476107 3.439589 34 1 0 0.969533 8.015297 5.317744 35 1 0 -2.229760 8.912626 4.097861 36 1 0 -2.763157 7.040871 8.948060 37 1 0 -1.047632 6.789057 10.491297 38 1 0 0.624587 5.800515 12.004111 39 1 0 3.215530 5.041078 8.651369 40 1 0 1.519543 6.011181 7.128227 41 1 0 1.961443 8.747095 2.374035 42 1 0 0.425189 10.996352 -0.941160 43 1 0 -1.630509 11.562749 0.431492 44 1 0 -0.947091 11.054644 4.847410 45 1 0 -0.264233 10.057537 6.147462 46 1 0 -0.443347 6.472066 3.611714 47 1 0 -2.221413 6.437794 3.582416 48 1 0 -1.328703 7.376816 2.370084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876207 0.000000 3 F 8.765541 5.440917 0.000000 4 O 4.685512 4.251928 4.810679 0.000000 5 N 5.462596 3.915715 5.562936 2.832027 0.000000 6 N 5.938184 5.223394 6.202888 3.087181 1.360875 7 N 7.661455 5.387514 5.456062 4.401558 2.199167 8 N 2.570364 5.242586 7.478705 2.800298 4.349242 9 N 9.369956 12.655381 13.231666 9.027530 10.067611 10 C 7.227979 5.894453 6.092127 4.006059 2.089731 11 C 6.634661 4.076710 5.078443 3.730358 1.354244 12 C 4.103287 3.018765 5.820765 2.433455 1.447427 13 C 4.054398 2.885736 4.896931 1.409360 2.494726 14 C 2.863776 3.000056 5.915006 2.449216 3.858140 15 C 3.748477 3.839331 5.658693 2.942515 5.055870 16 C 1.755060 4.203478 7.210568 2.961449 4.264050 17 C 1.729965 6.298904 9.591385 5.024308 5.908155 18 C 2.560481 6.321183 8.853253 4.118892 5.307574 19 C 8.225628 11.553339 12.341887 8.008190 9.083679 20 C 4.004431 7.603472 9.555901 4.787671 5.991628 21 C 4.727915 8.691295 10.908684 6.116675 6.991073 22 C 6.104782 9.917703 11.708253 6.998269 7.887218 23 C 6.797989 10.192925 11.299065 6.795355 7.919932 24 C 6.321411 9.284819 9.996526 5.625366 7.048051 25 C 5.002475 7.965145 9.056462 4.490699 6.035196 26 C 5.279471 2.385399 3.633957 2.362557 3.012323 27 C 6.458753 3.638625 2.355015 2.655954 3.630964 28 C 7.625876 4.093227 1.347695 4.044650 4.643892 29 C 7.855046 3.629993 2.357001 4.957983 5.126192 30 C 6.921598 2.353769 3.618490 4.807627 4.706142 31 C 5.596578 1.365769 4.075423 3.690975 3.688246 32 H 8.010130 6.968877 6.747494 4.734793 3.132046 33 H 6.828403 3.477553 4.801430 4.199757 2.141371 34 H 4.202511 4.795888 5.765959 0.975171 3.141106 35 H 2.855293 2.270696 6.239166 3.366133 4.147887 36 H 2.465353 7.207486 10.669810 6.086794 6.830596 37 H 4.452797 8.697961 11.431090 6.624685 7.256396 38 H 6.804056 10.777514 12.752970 8.022372 8.739744 39 H 7.145392 9.728560 9.840102 5.802111 7.364447 40 H 4.940719 7.351110 8.053418 3.630457 5.532822 41 H 6.616559 4.527143 2.594885 2.261543 3.733316 42 H 8.889764 4.520053 2.593335 6.000464 6.089552 43 H 7.344523 2.558542 4.520394 5.773788 5.439008 44 H 4.165577 2.311614 6.123723 3.369022 2.082086 45 H 3.516612 3.835567 6.770796 2.743107 2.042974 46 H 4.241889 4.673663 5.551658 2.586811 5.149236 47 H 3.507276 4.420063 6.633749 3.931046 5.969418 48 H 4.640241 3.520412 4.928975 3.328009 5.260934 6 7 8 9 10 6 N 0.000000 7 N 2.273548 0.000000 8 N 4.398928 6.380181 0.000000 9 N 9.039361 11.099039 7.632498 0.000000 10 C 1.324957 1.364621 5.680068 9.774820 0.000000 11 C 2.218022 1.321905 5.631754 11.216443 2.093312 12 C 2.437591 3.611308 3.354872 9.981659 3.476925 13 C 3.307736 4.370052 2.976644 9.999596 4.270242 14 C 4.619160 5.880737 2.483884 10.054172 5.719157 15 C 5.734240 6.877870 3.188208 10.378964 6.743307 16 C 4.700943 6.415614 1.304182 8.896254 5.964614 17 C 5.993021 8.030319 2.312594 7.767792 7.316687 18 C 5.185035 7.322016 1.385052 6.863416 6.487796 19 C 8.119886 10.243353 6.502030 1.147266 8.943443 20 C 5.537940 7.781815 2.467485 5.391188 6.750983 21 C 6.452370 8.723618 3.742772 4.826476 7.628055 22 C 7.159316 9.419315 4.888386 3.501669 8.218533 23 C 7.069239 9.267319 5.102025 2.579611 8.019198 24 C 6.237189 8.378931 4.255728 3.505561 7.180214 25 C 5.418995 7.596500 2.871844 4.830614 6.504507 26 C 4.049691 4.312863 4.446353 11.352331 4.641547 27 C 4.409727 4.341249 5.230016 11.551636 4.721559 28 C 5.494439 4.907306 6.583748 12.877235 5.569445 29 C 6.192055 5.413774 7.245234 13.951217 6.271112 30 C 5.941973 5.386642 6.706369 13.796490 6.210554 31 C 4.939500 4.859259 5.367869 12.561073 5.447656 32 H 2.102960 2.154289 6.295463 9.448145 1.081130 33 H 3.245743 2.150464 6.128732 12.171033 3.153679 34 H 3.130632 4.860696 1.996319 8.149628 4.225148 35 H 5.116227 6.154404 3.325955 10.949895 6.166319 36 H 6.857624 8.925336 3.354242 7.720946 8.170296 37 H 6.837027 9.076942 4.084682 5.630298 8.047386 38 H 7.993722 10.241357 5.848415 3.482047 9.025561 39 H 6.486613 8.494840 4.894035 3.489648 7.294666 40 H 5.008094 7.063159 2.519581 5.645899 6.061297 41 H 4.186544 4.363321 4.992784 10.764853 4.489505 42 H 7.134217 6.128935 8.320975 14.957100 7.089062 43 H 6.737287 6.086644 7.454228 14.693850 6.992555 44 H 3.269906 3.999667 4.068391 10.910309 4.142255 45 H 2.508769 4.204762 2.734908 9.146919 3.751444 46 H 5.600109 6.858364 3.003232 9.651021 6.582105 47 H 6.636622 7.883417 3.488352 10.567515 7.713112 48 H 6.083256 6.880527 4.191958 11.336856 6.945820 11 12 13 14 15 11 C 0.000000 12 C 2.537183 0.000000 13 C 3.344952 1.560975 0.000000 14 C 4.789434 2.564388 1.573169 0.000000 15 C 5.857553 3.936768 2.566803 1.540584 0.000000 16 C 5.448240 2.972848 2.529499 1.507695 2.492927 17 C 7.216324 4.777089 4.830061 3.932146 4.709269 18 C 6.646132 4.362297 4.279806 3.685033 4.377046 19 C 10.273311 8.919905 8.930775 8.938369 9.293491 20 C 7.328786 5.325539 5.284957 4.945182 5.505665 21 C 8.331282 6.373247 6.535490 6.164684 6.803583 22 C 9.190327 7.445752 7.598785 7.361936 7.917610 23 C 9.164369 7.631216 7.630307 7.559566 7.963442 24 C 8.258107 6.778425 6.589909 6.605346 6.891388 25 C 7.297145 5.584277 5.335485 5.241935 5.580677 26 C 3.241780 2.519014 1.528212 2.548663 3.021453 27 C 3.591096 3.579382 2.542367 3.646255 3.700856 28 C 4.244160 4.714580 3.818038 4.797719 4.711870 29 C 4.588253 5.071582 4.360219 5.149569 5.159969 30 C 4.313982 4.386371 3.855346 4.439711 4.695292 31 C 3.650854 3.108865 2.564273 3.133238 3.654495 32 H 3.135980 4.463335 5.198345 6.620281 7.587135 33 H 1.080764 2.873522 3.532210 4.857232 5.869358 34 H 4.257273 2.626144 1.934680 2.544194 3.139268 35 H 4.939127 2.773648 2.175111 1.092675 2.162330 36 H 8.140217 5.734375 5.889002 4.969998 5.711510 37 H 8.598909 6.535173 6.831825 6.334665 7.085943 38 H 10.036405 8.309773 8.562672 8.295675 8.899335 39 H 8.484146 7.230045 6.926270 7.077504 7.228068 40 H 6.733118 5.093956 4.613416 4.611588 4.802084 41 H 3.853813 3.821358 2.738280 3.893834 3.850074 42 H 5.413421 6.116291 5.443418 6.202469 6.129999 43 H 4.987803 5.062668 4.699969 5.107791 5.407544 44 H 2.768431 1.091124 2.192309 2.838867 4.258267 45 H 3.325702 1.090237 2.185680 2.752467 4.192914 46 H 5.995983 4.216573 2.774630 2.168109 1.091671 47 H 6.827338 4.737695 3.522110 2.180219 1.093277 48 H 5.831591 4.259270 2.827204 2.177577 1.092651 16 17 18 19 20 16 C 0.000000 17 C 2.446462 0.000000 18 C 2.239227 1.373342 0.000000 19 C 7.758298 6.634306 5.716169 0.000000 20 C 3.605347 2.543276 1.472353 4.243933 0.000000 21 C 4.739177 3.042137 2.509571 3.727704 1.405683 22 C 5.995387 4.422685 3.783430 2.459038 2.430254 23 C 6.342865 5.226824 4.283841 1.432347 2.811590 24 C 5.549767 4.957004 3.771729 2.460620 2.429743 25 C 4.163338 3.773404 2.491602 3.730138 1.405295 26 C 3.876288 6.263272 5.776057 10.311413 6.779784 27 C 4.903842 7.279212 6.601056 10.575093 7.415972 28 C 6.160680 8.572766 7.957383 11.920529 8.801735 29 C 6.601361 9.015361 8.588362 12.955235 9.583269 30 C 5.881419 8.222947 7.978097 12.750443 9.107453 31 C 4.529999 6.852927 6.613903 11.494822 7.765790 32 H 6.746021 7.910117 6.992029 8.711224 7.039966 33 H 5.728411 7.641417 7.202073 11.199173 8.034428 34 H 2.513972 4.260644 3.236042 7.105637 3.817821 35 H 2.123396 4.278978 4.344491 9.820715 5.712683 36 H 3.505993 1.079798 2.212308 6.626943 2.942353 37 H 4.849344 2.754635 2.734983 4.592763 2.164030 38 H 6.886119 5.087877 4.658308 2.677163 3.413830 39 H 6.188609 5.895723 4.641086 2.680373 3.412961 40 H 3.777457 4.040337 2.689273 4.604206 2.152917 41 H 4.935991 7.197822 6.344103 9.831346 6.973366 42 H 7.667733 10.084086 9.667358 13.976598 10.656607 43 H 6.515308 8.766191 8.664377 13.629870 9.868636 44 H 3.388302 5.127665 4.985017 9.833274 6.089338 45 H 2.560082 3.909822 3.503093 8.070921 4.428632 46 H 2.772479 4.832973 4.217943 8.602246 5.111380 47 H 2.707168 4.530573 4.432311 9.473694 5.616840 48 H 3.445013 5.740429 5.429957 10.267291 6.549868 21 22 23 24 25 21 C 0.000000 22 C 1.387770 0.000000 23 C 2.418514 1.405640 0.000000 24 C 2.792200 2.428793 1.404587 0.000000 25 C 2.418261 2.793788 2.419431 1.388826 0.000000 26 C 8.053424 9.093385 9.050066 7.937354 6.727754 27 C 8.746944 9.654177 9.412537 8.188415 7.104847 28 C 10.133411 11.042660 10.780895 9.538390 8.477669 29 C 10.876644 11.885802 11.752821 10.566919 9.424775 30 C 10.335517 11.444049 11.473627 10.381893 9.151410 31 C 8.971706 10.103005 10.190188 9.147168 7.885305 32 H 7.823967 8.242096 7.933074 7.148982 6.671572 33 H 9.067757 10.011688 10.040656 9.114414 8.072688 34 H 5.147962 6.026887 5.858872 4.728700 3.550624 35 H 6.821994 8.091257 8.418664 7.551264 6.174534 36 H 2.940272 4.265080 5.291347 5.297164 4.296927 37 H 1.084981 2.135847 3.396174 3.876888 3.406210 38 H 2.150602 1.084546 2.158891 3.410354 3.878293 39 H 3.876747 3.410645 2.158088 1.084560 2.150665 40 H 3.399153 3.877298 3.402179 2.146215 1.083527 41 H 8.322543 9.114833 8.740228 7.463344 6.481901 42 H 11.955646 12.954117 12.793769 11.588795 10.468214 43 H 11.048276 12.209372 12.324314 11.280553 10.017372 44 H 7.056041 8.207054 8.516206 7.733419 6.502846 45 H 5.377502 6.470890 6.762394 6.032687 4.845472 46 H 6.473913 7.459188 7.335358 6.168634 4.938418 47 H 6.824273 7.978805 8.128982 7.151245 5.838060 48 H 7.862562 8.963309 8.959987 7.836969 6.554801 26 27 28 29 30 26 C 0.000000 27 C 1.398009 0.000000 28 C 2.413123 1.389586 0.000000 29 C 2.832461 2.435899 1.389671 0.000000 30 C 2.450536 2.795532 2.389652 1.394596 0.000000 31 C 1.398308 2.385168 2.727746 2.398769 1.387520 32 H 5.617573 5.564064 6.385382 7.175982 7.218254 33 H 3.041728 3.469105 3.851661 3.889128 3.501276 34 H 3.210589 3.628392 5.017565 5.901140 5.656693 35 H 2.761263 4.046174 5.003297 5.055973 4.097399 36 H 7.316289 8.353826 9.641949 10.053200 9.215789 37 H 8.356473 9.188913 10.559142 11.187180 10.522391 38 H 10.071273 10.676382 12.065300 12.877825 12.390244 39 H 8.158733 8.225781 9.525517 10.648576 10.605000 40 H 5.908861 6.171757 7.525417 8.523494 8.341773 41 H 2.150463 1.081448 2.148970 3.409424 3.876813 42 H 3.915781 3.409222 2.147433 1.083647 2.170204 43 H 3.415508 3.878818 3.388977 2.170865 1.083973 44 H 2.732630 3.972106 4.900952 4.952621 4.022834 45 H 3.465933 4.491300 5.710527 6.128233 5.423340 46 H 3.343326 3.696136 4.801615 5.513999 5.284533 47 H 4.029766 4.761017 5.692264 6.023709 5.463896 48 H 2.683899 3.213778 3.976303 4.305983 3.920806 31 32 33 34 35 31 C 0.000000 32 H 6.489840 0.000000 33 H 3.048730 4.167465 0.000000 34 H 4.450445 4.852521 4.840240 0.000000 35 H 2.822081 7.141842 4.807309 3.539603 0.000000 36 H 7.849137 8.712988 8.574259 5.297327 5.226127 37 H 9.138814 8.312311 9.272359 5.686675 6.839809 38 H 11.035452 9.006886 10.863117 7.052074 8.963332 39 H 9.444627 7.169654 9.363226 5.000354 8.085450 40 H 7.131473 6.297529 7.466587 2.756237 5.626613 41 H 3.373421 5.188454 4.013307 3.191369 4.534883 42 H 3.394553 7.949496 4.651299 6.953912 6.064850 43 H 2.135921 8.019887 4.053955 6.574199 4.563389 44 H 2.790921 5.177267 2.742748 3.623851 2.606780 45 H 4.101169 4.599036 3.821798 2.526134 3.061859 46 H 4.282404 7.317374 6.161313 2.699690 3.063322 47 H 4.465081 8.551728 6.812301 3.960052 2.527953 48 H 3.114539 7.833521 5.678411 3.791866 2.481095 36 37 38 39 40 36 H 0.000000 37 H 2.321210 0.000000 38 H 4.728081 2.462142 0.000000 39 H 6.311252 4.961383 4.304719 0.000000 40 H 4.765876 4.301827 4.961811 2.477384 0.000000 41 H 8.273503 8.875719 10.159128 7.396771 5.502985 42 H 11.117916 12.270762 13.950503 11.630474 9.548013 43 H 9.708873 11.150227 13.123045 11.557797 9.251432 44 H 6.018622 7.075225 9.016342 8.243816 6.059945 45 H 4.815417 5.492319 7.294695 6.598724 4.529542 46 H 5.846508 6.913343 8.486684 6.390089 4.053544 47 H 5.426540 7.016680 8.912396 7.563429 5.171995 48 H 6.740941 8.147304 9.955629 8.096929 5.711163 41 42 43 44 45 41 H 0.000000 42 H 4.290659 0.000000 43 H 4.960191 2.535916 0.000000 44 H 4.461159 5.949293 4.497284 0.000000 45 H 4.572706 7.183679 6.066687 1.775009 0.000000 46 H 3.534207 6.477050 6.118677 4.772915 4.395190 47 H 4.928421 6.946056 6.045052 4.953727 4.848974 48 H 3.564090 5.209752 4.622906 4.450752 4.752678 46 47 48 46 H 0.000000 47 H 1.778638 0.000000 48 H 1.773153 1.774385 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320861 0.0727678 0.0651043 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8848820703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8262398749 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000560 0.000228 -0.000345 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120110 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003828 -0.000004509 -0.000025264 2 9 0.000005599 0.000008589 -0.000000320 3 9 0.000005665 -0.000000109 -0.000003141 4 8 0.000021925 0.000045524 0.000028536 5 7 -0.000030603 0.000059500 0.000025850 6 7 0.000012867 -0.000018886 -0.000025508 7 7 0.000006250 -0.000000127 -0.000002933 8 7 -0.000004670 0.000007906 0.000002601 9 7 0.027139398 -0.015854688 0.024748065 10 6 -0.000001361 -0.000001895 -0.000002673 11 6 -0.000000767 -0.000007239 -0.000000779 12 6 0.000004500 -0.000020463 -0.000012882 13 6 -0.000002469 -0.000046383 -0.000002172 14 6 -0.000016698 -0.000000010 0.000004243 15 6 -0.000004662 0.000001899 -0.000000291 16 6 -0.000026482 0.000018412 0.000002323 17 6 0.000022737 -0.000017817 -0.000009615 18 6 -0.000037730 0.000003822 -0.000006906 19 6 -0.026548178 0.015516255 -0.024210428 20 6 0.000078462 -0.000034915 0.000069954 21 6 -0.000063114 0.000035428 -0.000128873 22 6 0.000402962 -0.000164655 -0.000155693 23 6 -0.000767032 0.000439904 -0.000702073 24 6 -0.000077476 -0.000036400 0.000459079 25 6 -0.000109717 0.000086226 -0.000037402 26 6 0.000023745 0.000016612 0.000008492 27 6 -0.000007040 -0.000011227 -0.000005465 28 6 -0.000007953 -0.000004069 0.000000983 29 6 0.000009294 0.000013853 0.000005631 30 6 -0.000004658 -0.000007526 -0.000003117 31 6 -0.000000129 0.000001135 0.000001558 32 1 -0.000000284 0.000000548 0.000000383 33 1 -0.000003689 0.000006560 0.000006066 34 1 -0.000028753 -0.000046402 -0.000010068 35 1 0.000013546 0.000011155 -0.000014690 36 1 0.000006747 0.000019223 0.000004173 37 1 -0.000013580 -0.000002173 -0.000011033 38 1 -0.000007857 0.000001812 0.000017918 39 1 0.000015665 -0.000003119 -0.000010470 40 1 -0.000013731 -0.000001664 -0.000005991 41 1 0.000004641 0.000008996 0.000005031 42 1 -0.000005442 -0.000010430 -0.000004714 43 1 0.000000820 0.000001149 0.000000241 44 1 -0.000013009 -0.000017682 -0.000002417 45 1 0.000022047 0.000009425 0.000005288 46 1 0.000004611 0.000003862 -0.000005420 47 1 0.000005209 -0.000003942 0.000006949 48 1 -0.000005775 -0.000001469 -0.000003027 ------------------------------------------------------------------- Cartesian Forces: Max 0.027139398 RMS 0.004665087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004891 RMS 0.002481839 Search for a local minimum. Step number 138 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311977 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31658 -0.00002 0.00000 -0.00002 -0.00002 3.31656 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58093 -0.00000 0.00000 -0.00000 -0.00000 2.58093 R4 2.54677 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66330 -0.00000 0.00000 -0.00000 -0.00000 2.66330 R6 1.84281 0.00001 0.00000 0.00002 0.00002 1.84282 R7 2.57168 -0.00000 0.00000 -0.00000 -0.00000 2.57168 R8 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R9 2.73524 0.00001 0.00000 0.00001 0.00001 2.73525 R10 2.50381 0.00000 0.00000 0.00000 0.00000 2.50381 R11 2.57876 -0.00000 0.00000 -0.00000 -0.00000 2.57876 R12 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61737 0.00000 0.00000 0.00001 0.00001 2.61737 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94981 -0.00000 0.00000 -0.00000 -0.00000 2.94981 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97286 -0.00000 0.00000 -0.00001 -0.00001 2.97285 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91128 -0.00000 0.00000 -0.00000 -0.00000 2.91128 R24 2.84913 -0.00000 0.00000 -0.00000 -0.00000 2.84913 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06486 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59522 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78234 0.00005 0.00000 0.00007 0.00007 2.78241 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65636 -0.00012 0.00000 -0.00014 -0.00014 2.65621 R34 2.65562 -0.00011 0.00000 -0.00014 -0.00014 2.65548 R35 2.62251 0.00012 0.00000 0.00015 0.00015 2.62266 R36 2.05032 0.00001 0.00000 0.00001 0.00001 2.05033 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65585 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65429 -0.00034 0.00000 -0.00043 -0.00043 2.65386 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R43 2.64185 -0.00000 0.00000 -0.00000 -0.00000 2.64185 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86829 -0.00001 0.00000 -0.00001 -0.00001 1.86828 A3 1.91208 -0.00000 0.00000 -0.00000 -0.00000 1.91208 A4 2.10175 0.00001 0.00000 0.00001 0.00001 2.10176 A5 2.26505 -0.00000 0.00000 -0.00001 -0.00001 2.26504 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A8 1.96720 0.00001 0.00000 0.00002 0.00002 1.96721 A9 2.01418 0.00000 0.00000 0.00000 0.00000 2.01418 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14792 -0.00000 0.00000 -0.00000 -0.00000 2.14792 A12 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14234 A14 2.21194 -0.00000 0.00000 -0.00000 -0.00000 2.21194 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90949 -0.00000 0.00000 -0.00001 -0.00001 1.90949 A17 1.85670 0.00000 0.00000 0.00000 0.00000 1.85670 A18 1.92423 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A19 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A20 1.90103 0.00000 0.00000 0.00000 0.00000 1.90104 A21 1.91839 -0.00000 0.00000 -0.00000 -0.00000 1.91839 A22 1.92488 -0.00000 0.00000 -0.00000 -0.00000 1.92487 A23 1.86763 0.00000 0.00000 0.00000 0.00000 1.86763 A24 1.91657 -0.00000 0.00000 -0.00000 -0.00000 1.91657 A25 1.90686 0.00000 0.00000 0.00000 0.00000 1.90686 A26 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A27 1.93801 0.00000 0.00000 0.00000 0.00000 1.93801 A28 1.92613 -0.00001 0.00000 -0.00001 -0.00001 1.92612 A29 1.88493 0.00000 0.00000 0.00000 0.00000 1.88494 A30 1.91512 0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90625 A32 1.89248 0.00000 0.00000 0.00001 0.00001 1.89249 A33 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A34 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92717 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90215 0.00000 0.00000 0.00000 0.00000 1.90215 A37 1.89433 -0.00000 0.00000 -0.00000 -0.00000 1.89433 A38 1.89422 0.00000 0.00000 0.00000 0.00000 1.89422 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13900 0.00001 0.00000 0.00001 0.00001 2.13901 A41 2.16315 -0.00001 0.00000 -0.00001 -0.00001 2.16314 A42 1.93154 0.00001 0.00000 0.00002 0.00002 1.93156 A43 2.11030 -0.00001 0.00000 -0.00001 -0.00001 2.11029 A44 2.24102 -0.00001 0.00000 -0.00001 -0.00001 2.24101 A45 1.98861 -0.00002 0.00000 -0.00002 -0.00002 1.98859 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21057 0.00001 0.00000 0.00001 0.00001 2.21058 A48 2.11814 0.00003 0.00000 0.00004 0.00004 2.11818 A49 2.09337 0.00004 0.00000 0.00005 0.00005 2.09341 A50 2.07168 -0.00007 0.00000 -0.00009 -0.00009 2.07159 A51 2.11031 -0.00002 0.00000 -0.00003 -0.00003 2.11028 A52 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09619 A53 2.07648 0.00003 0.00000 0.00003 0.00003 2.07652 A54 2.09344 0.00007 0.00000 0.00009 0.00009 2.09353 A55 2.10125 -0.00004 0.00000 -0.00005 -0.00005 2.10120 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09613 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09966 0.00001 0.00000 0.00001 0.00001 2.09967 A59 2.08739 -0.00002 0.00000 -0.00002 -0.00002 2.08737 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09484 A61 2.08866 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09977 -0.00004 0.00000 -0.00005 -0.00005 2.09972 A63 2.10873 -0.00002 0.00000 -0.00003 -0.00003 2.10870 A64 2.08061 -0.00000 0.00000 -0.00000 -0.00000 2.08060 A65 2.09384 0.00002 0.00000 0.00003 0.00003 2.09387 A66 2.10451 -0.00000 0.00000 -0.00001 -0.00001 2.10450 A67 2.13483 0.00001 0.00000 0.00001 0.00001 2.13484 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A71 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A82 2.05065 -0.00000 0.00000 -0.00000 -0.00000 2.05065 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13965 0.00000 0.00000 0.00001 0.00001 3.13966 A85 3.14457 -0.00001 0.00000 -0.00001 -0.00001 3.14457 D1 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D2 3.13324 -0.00000 0.00000 -0.00000 -0.00000 3.13324 D3 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D4 -3.10882 -0.00001 0.00000 -0.00001 -0.00001 -3.10883 D5 1.16283 0.00003 0.00000 0.00004 0.00004 1.16287 D6 -0.95278 0.00003 0.00000 0.00004 0.00004 -0.95273 D7 -3.05163 0.00003 0.00000 0.00004 0.00004 -3.05159 D8 0.01086 0.00000 0.00000 0.00000 0.00000 0.01086 D9 3.06227 -0.00001 0.00000 -0.00002 -0.00002 3.06226 D10 -0.01322 -0.00000 0.00000 -0.00000 -0.00000 -0.01322 D11 3.12851 -0.00000 0.00000 -0.00000 -0.00000 3.12851 D12 -3.05360 0.00001 0.00000 0.00002 0.00002 -3.05358 D13 0.08813 0.00002 0.00000 0.00002 0.00002 0.08815 D14 -1.58997 0.00002 0.00000 0.00003 0.00003 -1.58994 D15 2.55435 0.00003 0.00000 0.00003 0.00003 2.55438 D16 0.50342 0.00002 0.00000 0.00003 0.00003 0.50345 D17 1.44097 0.00001 0.00000 0.00001 0.00001 1.44098 D18 -0.69789 0.00001 0.00000 0.00001 0.00001 -0.69788 D19 -2.74882 0.00001 0.00000 0.00001 0.00001 -2.74881 D20 -0.00545 -0.00000 0.00000 -0.00000 -0.00000 -0.00545 D21 3.12879 -0.00000 0.00000 -0.00000 -0.00000 3.12879 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13622 -0.00000 0.00000 -0.00000 -0.00000 -3.13622 D24 0.00908 0.00000 0.00000 0.00000 0.00000 0.00908 D25 -3.13266 -0.00000 0.00000 -0.00000 -0.00000 -3.13266 D26 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00676 D27 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D28 0.01296 -0.00000 0.00000 -0.00000 -0.00000 0.01296 D29 -3.13916 0.00000 0.00000 0.00000 0.00000 -3.13916 D30 0.90082 0.00002 0.00000 0.00003 0.00003 0.90085 D31 3.02139 0.00002 0.00000 0.00003 0.00003 3.02142 D32 -1.14357 0.00002 0.00000 0.00003 0.00003 -1.14355 D33 3.03128 0.00002 0.00000 0.00002 0.00002 3.03130 D34 -1.13133 0.00002 0.00000 0.00002 0.00002 -1.13131 D35 0.98689 0.00002 0.00000 0.00002 0.00002 0.98691 D36 -1.15752 0.00002 0.00000 0.00003 0.00003 -1.15749 D37 0.96306 0.00002 0.00000 0.00002 0.00002 0.96308 D38 3.08127 0.00002 0.00000 0.00002 0.00002 3.08130 D39 -1.01851 0.00000 0.00000 0.00000 0.00000 -1.01850 D40 1.10914 0.00000 0.00000 0.00000 0.00000 1.10915 D41 -3.10811 0.00000 0.00000 0.00001 0.00001 -3.10810 D42 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13518 D43 -1.00754 0.00000 0.00000 0.00000 0.00000 -1.00753 D44 1.05839 0.00001 0.00000 0.00001 0.00001 1.05840 D45 1.04307 0.00000 0.00000 0.00000 0.00000 1.04307 D46 -3.11247 0.00000 0.00000 0.00000 0.00000 -3.11246 D47 -1.04653 0.00001 0.00000 0.00001 0.00001 -1.04653 D48 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0.00000 0.00001 0.00001 1.34458 D67 0.29242 0.00001 0.00000 0.00002 0.00002 0.29244 D68 -2.85785 0.00001 0.00000 0.00001 0.00001 -2.85784 D69 -0.01305 0.00000 0.00000 0.00000 0.00000 -0.01305 D70 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D71 3.10096 0.00001 0.00000 0.00002 0.00002 3.10098 D72 -0.02920 0.00001 0.00000 0.00001 0.00001 -0.02919 D73 2.87560 0.00002 0.00000 0.00002 0.00002 2.87562 D74 -0.26645 0.00001 0.00000 0.00002 0.00002 -0.26644 D75 -0.27799 0.00002 0.00000 0.00002 0.00002 -0.27796 D76 2.86314 0.00002 0.00000 0.00002 0.00002 2.86317 D77 3.12879 0.00000 0.00000 0.00000 0.00000 3.12879 D78 -0.03427 0.00000 0.00000 0.00000 0.00000 -0.03427 D79 -0.01235 0.00000 0.00000 0.00000 0.00000 -0.01235 D80 3.10778 0.00001 0.00000 0.00001 0.00001 3.10778 D81 -3.13210 0.00000 0.00000 0.00000 0.00000 -3.13210 D82 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D83 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D84 -3.13869 -0.00000 0.00000 -0.00001 -0.00001 -3.13869 D85 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D86 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D87 -3.11372 -0.00000 0.00000 -0.00000 -0.00000 -3.11373 D88 0.01771 -0.00000 0.00000 -0.00000 -0.00000 0.01771 D89 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D90 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D91 0.00978 -0.00000 0.00000 -0.00000 -0.00000 0.00977 D92 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D93 3.13865 0.00001 0.00000 0.00001 0.00001 3.13865 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D96 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D97 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13549 0.00000 0.00000 0.00000 0.00000 -3.13549 D99 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D100 0.00403 0.00001 0.00000 0.00001 0.00001 0.00404 D101 -3.10764 -0.00001 0.00000 -0.00002 -0.00002 -3.10765 D102 0.02163 -0.00001 0.00000 -0.00001 -0.00001 0.02161 D103 -0.00095 -0.00001 0.00000 -0.00001 -0.00001 -0.00096 D104 3.12831 -0.00000 0.00000 -0.00001 -0.00001 3.12831 D105 -0.02676 0.00001 0.00000 0.00002 0.00002 -0.02674 D106 3.10498 0.00001 0.00000 0.00002 0.00002 3.10499 D107 -3.13279 0.00001 0.00000 0.00001 0.00001 -3.13278 D108 -0.00105 0.00001 0.00000 0.00001 0.00001 -0.00105 D109 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D111 0.01279 0.00000 0.00000 0.00000 0.00000 0.01279 D112 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00190 0.00001 0.00000 0.00001 0.00001 -0.00189 D115 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D116 3.13773 0.00001 0.00000 0.00001 0.00001 3.13774 D117 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D118 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D119 -3.13970 -0.00001 0.00000 -0.00001 -0.00001 -3.13970 D120 0.00196 -0.00001 0.00000 -0.00001 -0.00001 0.00196 D121 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D122 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D123 -0.00805 -0.00000 0.00000 -0.00000 -0.00000 -0.00805 D124 -3.13995 -0.00000 0.00000 -0.00000 -0.00000 -3.13995 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032635 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.393140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012496 7.923871 6.658956 2 9 0 -2.051933 10.791178 2.833552 3 9 0 2.376652 9.530279 -0.064960 4 8 0 1.079926 8.397091 4.426920 5 7 0 1.116478 11.146063 5.106844 6 7 0 2.109810 10.852380 5.989464 7 7 0 2.785906 12.453474 4.523718 8 7 0 -0.512257 7.354720 6.481161 9 7 0 3.797825 4.318751 12.037240 10 6 0 3.080528 11.664507 5.597457 11 6 0 1.546046 12.093514 4.239790 12 6 0 -0.121561 10.396312 5.120635 13 6 0 -0.070678 9.166275 4.160915 14 6 0 -1.365676 8.292279 4.345201 15 6 0 -1.340513 7.063562 3.416212 16 6 0 -1.496244 7.843886 5.778741 17 6 0 -2.217791 7.248719 8.039334 18 6 0 -0.891202 7.017188 7.769901 19 6 0 3.001703 4.784034 11.311064 20 6 0 0.107829 6.453190 8.692815 21 6 0 -0.128505 6.389724 10.076957 22 6 0 0.813513 5.842374 10.936687 23 6 0 2.026665 5.349479 10.426283 24 6 0 2.277434 5.418054 9.046196 25 6 0 1.326849 5.964098 8.193390 26 6 0 0.043474 9.657115 2.718180 27 6 0 1.171300 9.352307 1.950373 28 6 0 1.279174 9.839565 0.653495 29 6 0 0.299024 10.634874 0.072139 30 6 0 -0.831081 10.947298 0.827224 31 6 0 -0.935855 10.456770 2.120907 32 1 0 4.033276 11.694265 6.107582 33 1 0 0.929026 12.476327 3.439295 34 1 0 0.969040 8.015439 5.317437 35 1 0 -2.230055 8.913025 4.097288 36 1 0 -2.763900 7.041302 8.947465 37 1 0 -1.048422 6.789294 10.490829 38 1 0 0.623774 5.800624 12.003704 39 1 0 3.214702 5.041197 8.651476 40 1 0 1.518906 6.011384 7.128066 41 1 0 1.961269 8.747190 2.373825 42 1 0 0.425458 10.996520 -0.941526 43 1 0 -1.630301 11.563103 0.430957 44 1 0 -0.947315 11.054939 4.846970 45 1 0 -0.264597 10.057786 6.147064 46 1 0 -0.443768 6.472346 3.611293 47 1 0 -2.221834 6.438191 3.581856 48 1 0 -1.328966 7.377147 2.369589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876253 0.000000 3 F 8.765530 5.440920 0.000000 4 O 4.685493 4.251942 4.810676 0.000000 5 N 5.462600 3.915690 5.562945 2.832045 0.000000 6 N 5.938216 5.223374 6.202839 3.087175 1.360873 7 N 7.661463 5.387446 5.456054 4.401588 2.199171 8 N 2.570357 5.242604 7.478674 2.800266 4.349230 9 N 9.396984 12.681477 13.253038 9.051895 10.091194 10 C 7.228007 5.894407 6.092072 4.006067 2.089731 11 C 6.634651 4.076645 5.078480 3.730392 1.354244 12 C 4.103279 3.018775 5.820780 2.433453 1.447432 13 C 4.054389 2.885753 4.896932 1.409359 2.494730 14 C 2.863775 3.000088 5.914996 2.449211 3.858143 15 C 3.748473 3.839366 5.658672 2.942508 5.055873 16 C 1.755049 4.203505 7.210554 2.961437 4.264052 17 C 1.729980 6.298944 9.591351 5.024265 5.908141 18 C 2.560500 6.321221 8.853222 4.118859 5.307566 19 C 8.226255 11.553926 12.342263 8.008673 9.084152 20 C 4.004487 7.603531 9.555871 4.787650 5.991629 21 C 4.727974 8.691334 10.908592 6.116596 6.991048 22 C 6.104912 9.917774 11.708129 6.998187 7.887203 23 C 6.798043 10.192969 11.299016 6.795337 7.919927 24 C 6.321502 9.284978 9.996669 5.625513 7.048148 25 C 5.002511 7.965220 9.056494 4.490737 6.035211 26 C 5.279470 2.385402 3.633962 2.362559 3.012311 27 C 6.458741 3.638625 2.355019 2.655951 3.630961 28 C 7.625869 4.093225 1.347699 4.044647 4.643892 29 C 7.855053 3.629990 2.357004 4.957983 5.126188 30 C 6.921617 2.353764 3.618492 4.807631 4.706129 31 C 5.596597 1.365768 4.075427 3.690982 3.688227 32 H 8.010168 6.968831 6.747408 4.734792 3.132046 33 H 6.828372 3.477466 4.801523 4.199802 2.141369 34 H 4.202462 4.795904 5.765962 0.975180 3.141161 35 H 2.855308 2.270730 6.239156 3.366129 4.147885 36 H 2.465360 7.207524 10.669775 6.086747 6.830575 37 H 4.452876 8.698046 11.431046 6.624641 7.256412 38 H 6.804187 10.777602 12.752864 8.022304 8.739745 39 H 7.145484 9.728719 9.840246 5.802256 7.364533 40 H 4.940777 7.351202 8.053445 3.630495 5.532830 41 H 6.616535 4.527143 2.594889 2.261533 3.733317 42 H 8.889771 4.520049 2.593336 6.000464 6.089553 43 H 7.344553 2.558536 4.520397 5.773793 5.438993 44 H 4.165556 2.311623 6.123757 3.369021 2.082085 45 H 3.516615 3.835596 6.770798 2.743090 2.042981 46 H 4.241879 4.673691 5.551627 2.586801 5.149240 47 H 3.507268 4.420104 6.633729 3.931036 5.969420 48 H 4.640243 3.520447 4.928956 3.328011 5.260940 6 7 8 9 10 6 N 0.000000 7 N 2.273548 0.000000 8 N 4.398935 6.380185 0.000000 9 N 9.061639 11.119835 7.659238 0.000000 10 C 1.324957 1.364620 5.680079 9.795175 0.000000 11 C 2.218018 1.321907 5.631742 11.239114 2.093309 12 C 2.437598 3.611315 3.354840 10.006886 3.476932 13 C 3.307729 4.370054 2.976620 10.024984 4.270235 14 C 4.619169 5.880735 2.483882 10.080582 5.719160 15 C 5.734239 6.877867 3.188212 10.404741 6.743302 16 C 4.700965 6.415622 1.304189 8.923147 5.964634 17 C 5.993035 8.030319 2.312571 7.794588 7.316702 18 C 5.185048 7.322024 1.385055 6.890480 6.487813 19 C 8.120327 10.243776 6.502638 1.173725 8.943848 20 C 5.537952 7.781830 2.467525 5.418217 6.751000 21 C 6.452360 8.723607 3.742757 4.852598 7.628050 22 C 7.159299 9.419297 4.888412 3.526863 8.218514 23 C 7.069243 9.267333 5.102069 2.606643 8.019212 24 C 6.237275 8.379050 4.255873 3.530779 7.180315 25 C 5.419005 7.596535 2.871910 4.856755 6.504530 26 C 4.049654 4.312833 4.446334 11.377089 4.641503 27 C 4.409680 4.341232 5.229987 11.574982 4.721509 28 C 5.494390 4.907280 6.583721 12.900103 5.569386 29 C 6.192010 5.413727 7.245215 13.974929 6.271048 30 C 5.941934 5.386579 6.706360 13.821319 6.210491 31 C 4.939466 4.859201 5.367864 12.586368 5.447602 32 H 2.102960 2.154288 6.295481 9.466493 1.081130 33 H 3.245738 2.150465 6.128711 12.194290 3.153676 34 H 3.130689 4.860777 1.996258 8.174551 4.225221 35 H 5.116235 6.154388 3.325958 10.976590 6.166316 36 H 6.857634 8.925329 3.354218 7.746950 8.170307 37 H 6.837060 9.076972 4.084680 5.655182 8.047423 38 H 7.993723 10.241358 5.848440 3.503095 9.025561 39 H 6.486674 8.494946 4.894168 3.510749 7.294742 40 H 5.008075 7.063175 2.519655 5.670843 6.061289 41 H 4.186494 4.363325 4.992746 10.787289 4.489463 42 H 7.134174 6.128892 8.320955 14.980448 7.088998 43 H 6.737252 6.086570 7.454226 14.719070 6.992490 44 H 3.269914 3.999666 4.068350 10.935839 4.142260 45 H 2.508790 4.204776 2.734872 9.172458 3.751463 46 H 5.600104 6.858368 3.003235 9.676036 6.582101 47 H 6.636624 7.883413 3.488359 10.593481 7.713110 48 H 6.083249 6.880519 4.191962 11.362274 6.945806 11 12 13 14 15 11 C 0.000000 12 C 2.537183 0.000000 13 C 3.344958 1.560974 0.000000 14 C 4.789428 2.564385 1.573166 0.000000 15 C 5.857552 3.936765 2.566801 1.540584 0.000000 16 C 5.448233 2.972833 2.529489 1.507694 2.492930 17 C 7.216304 4.777063 4.830037 3.932142 4.709263 18 C 6.646123 4.362274 4.279792 3.685045 4.377058 19 C 10.273769 8.920418 8.931304 8.938961 9.294072 20 C 7.328790 5.325533 5.284962 4.945222 5.505705 21 C 8.331258 6.373219 6.535452 6.164684 6.803568 22 C 9.190309 7.445749 7.598763 7.361969 7.917618 23 C 9.164371 7.631206 7.630309 7.559604 7.963483 24 C 8.258222 6.778514 6.590050 6.605511 6.891586 25 C 7.297173 5.584285 5.335530 5.242011 5.580777 26 C 3.241768 2.519015 1.528214 2.548662 3.021454 27 C 3.591111 3.579385 2.542364 3.646246 3.700844 28 C 4.244175 4.714591 3.818038 4.797710 4.711853 29 C 4.588247 5.071598 4.360223 5.149566 5.159958 30 C 4.313949 4.386386 3.855353 4.439716 4.695293 31 C 3.650812 3.108874 2.564281 3.133249 3.654507 32 H 3.135978 4.463342 5.198334 6.620285 7.587126 33 H 1.080764 2.873517 3.532221 4.857219 5.869358 34 H 4.257342 2.626157 1.934679 2.544167 3.139229 35 H 4.939105 2.773648 2.175108 1.092675 2.162328 36 H 8.140189 5.734342 5.888974 4.969991 5.711505 37 H 8.598924 6.535184 6.831825 6.334695 7.085954 38 H 10.036404 8.309784 8.562663 8.295717 8.899351 39 H 8.484254 7.230128 6.926408 7.077670 7.228274 40 H 6.733140 5.093967 4.613470 4.611685 4.802210 41 H 3.853845 3.821354 2.738271 3.893819 3.850057 42 H 5.413422 6.116312 5.443422 6.202464 6.129983 43 H 4.987758 5.062685 4.699978 5.107800 5.407550 44 H 2.768421 1.091124 2.192308 2.838853 4.258258 45 H 3.325704 1.090236 2.185677 2.752472 4.192914 46 H 5.995990 4.216567 2.774624 2.168108 1.091671 47 H 6.827333 4.737689 3.522105 2.180216 1.093277 48 H 5.831592 4.259276 2.827210 2.177581 1.092653 16 17 18 19 20 16 C 0.000000 17 C 2.446454 0.000000 18 C 2.239246 1.373332 0.000000 19 C 7.758919 6.634908 5.716775 0.000000 20 C 3.605401 2.543307 1.472388 4.244504 0.000000 21 C 4.739194 3.042186 2.509566 3.728199 1.405606 22 C 5.995451 4.422812 3.783487 2.459353 2.430236 23 C 6.342918 5.226858 4.283873 1.432921 2.811587 24 C 5.549916 4.957031 3.771791 2.460929 2.429726 25 C 4.163411 3.773388 2.491604 3.730627 1.405221 26 C 3.876282 6.263256 5.776047 10.311919 6.779789 27 C 4.903828 7.279181 6.601031 10.575539 7.415955 28 C 6.160668 8.572740 7.957360 11.920959 8.801719 29 C 6.601356 9.015353 8.588354 12.955702 9.583271 30 C 5.881422 8.222955 7.978104 12.750959 9.107474 31 C 4.530005 6.852936 6.613913 11.495359 7.765817 32 H 6.746047 7.910144 6.992055 8.711581 7.039988 33 H 5.728390 7.641381 7.202054 11.199647 8.034427 34 H 2.513933 4.260572 3.235983 7.106142 3.817785 35 H 2.123398 4.278994 4.344515 9.821325 5.712737 36 H 3.505981 1.079795 2.212293 6.627522 2.942372 37 H 4.849380 2.754691 2.734978 4.593187 2.163963 38 H 6.886186 5.087995 4.658354 2.677266 3.413799 39 H 6.188755 5.895749 4.641138 2.680468 3.412930 40 H 3.777549 4.040336 2.689277 4.604622 2.152852 41 H 4.935971 7.197774 6.344062 9.831751 6.973329 42 H 7.667726 10.084078 9.667349 13.977051 10.656607 43 H 6.515316 8.766212 8.664394 13.630406 9.868669 44 H 3.388271 5.127632 4.984988 9.833793 6.089331 45 H 2.560073 3.909797 3.503066 8.071436 4.428619 46 H 2.772482 4.832956 4.217946 8.602798 5.111408 47 H 2.707168 4.530572 4.432328 9.474293 5.616890 48 H 3.445017 5.740429 5.429971 10.267858 6.549906 21 22 23 24 25 21 C 0.000000 22 C 1.387850 0.000000 23 C 2.418450 1.405417 0.000000 24 C 2.791980 2.428389 1.404360 0.000000 25 C 2.418065 2.793566 2.419361 1.388904 0.000000 26 C 8.053385 9.093353 9.050062 7.937505 6.727804 27 C 8.746871 9.654092 9.412509 8.188564 7.104887 28 C 10.133341 11.042573 10.780863 9.538538 8.477708 29 C 10.876601 11.885754 11.752805 10.567071 9.424822 30 C 10.335504 11.444046 11.473632 10.382047 9.151467 31 C 8.971700 10.103015 10.190202 9.147322 7.885365 32 H 7.823970 8.242073 7.933093 7.149073 6.671593 33 H 9.067726 10.011671 10.040656 9.114535 8.072720 34 H 5.147871 6.026804 5.858858 4.728841 3.550652 35 H 6.822023 8.091328 8.418712 7.551422 6.174609 36 H 2.940342 4.265245 5.291379 5.297144 4.296886 37 H 1.084985 2.135942 3.396085 3.876671 3.406037 38 H 2.150655 1.084559 2.158679 3.409956 3.878083 39 H 3.876539 3.410247 2.157871 1.084572 2.150716 40 H 3.398979 3.877078 3.402083 2.146305 1.083529 41 H 8.322441 9.114708 8.740182 7.463486 6.481930 42 H 11.955601 12.954063 12.793749 11.588946 10.468260 43 H 11.048283 12.209396 12.324328 11.280708 10.017433 44 H 7.056021 8.207070 8.516194 7.733497 6.502846 45 H 5.377477 6.470897 6.762378 6.032744 4.845455 46 H 6.473872 7.459157 7.335391 6.168844 4.938524 47 H 6.824273 7.978839 8.129035 7.151440 5.838164 48 H 7.862546 8.963310 8.960024 7.837171 6.554901 26 27 28 29 30 26 C 0.000000 27 C 1.398009 0.000000 28 C 2.413124 1.389586 0.000000 29 C 2.832464 2.435899 1.389671 0.000000 30 C 2.450538 2.795530 2.389651 1.394596 0.000000 31 C 1.398309 2.385168 2.727746 2.398770 1.387520 32 H 5.617521 5.563997 6.385300 7.175898 7.218179 33 H 3.041737 3.469162 3.851727 3.889163 3.501260 34 H 3.210593 3.628395 5.017567 5.901145 5.656699 35 H 2.761258 4.046163 5.003287 5.055969 4.097404 36 H 7.316271 8.353792 9.641922 10.053192 9.215797 37 H 8.356477 9.188884 10.559120 11.187189 10.522428 38 H 10.071257 10.676315 12.065232 12.877797 12.390260 39 H 8.158884 8.225931 9.525666 10.648728 10.605155 40 H 5.908921 6.171799 7.525458 8.523548 8.341840 41 H 2.150461 1.081448 2.148971 3.409423 3.876812 42 H 3.915784 3.409222 2.147432 1.083647 2.170204 43 H 3.415510 3.878816 3.388975 2.170865 1.083973 44 H 2.732640 3.972123 4.900982 4.952658 4.022867 45 H 3.465933 4.491294 5.710530 6.128247 5.423360 46 H 3.343323 3.696117 4.801590 5.513981 5.284529 47 H 4.029768 4.761005 5.692250 6.023702 5.463903 48 H 2.683908 3.213772 3.976289 4.305973 3.920810 31 32 33 34 35 31 C 0.000000 32 H 6.489779 0.000000 33 H 3.048695 4.167462 0.000000 34 H 4.450453 4.852590 4.840304 0.000000 35 H 2.822089 7.141841 4.807273 3.539582 0.000000 36 H 7.849144 8.713014 8.574213 5.297253 5.226141 37 H 9.138853 8.312355 9.272366 5.686613 6.839873 38 H 11.035479 9.006884 10.863115 7.052005 8.963414 39 H 9.444781 7.169712 9.363349 5.000493 8.085609 40 H 7.131546 6.297505 7.466624 2.756259 5.626708 41 H 3.373420 5.188391 4.013379 3.191368 4.534868 42 H 3.394554 7.949410 4.651344 6.953916 6.064845 43 H 2.135922 8.019812 4.053916 6.574206 4.563398 44 H 2.790942 5.177274 2.742726 3.623854 2.606768 45 H 4.101184 4.599058 3.821791 2.526129 3.061876 46 H 4.282410 7.317364 6.161326 2.699646 3.063320 47 H 4.465096 8.551725 6.812292 3.960004 2.527951 48 H 3.114555 7.833501 5.678418 3.791841 2.481094 36 37 38 39 40 36 H 0.000000 37 H 2.321281 0.000000 38 H 4.728236 2.462214 0.000000 39 H 6.311237 4.961178 4.304308 0.000000 40 H 4.765855 4.301684 4.961604 2.477451 0.000000 41 H 8.273452 8.875660 10.159020 7.396917 5.503010 42 H 11.117909 12.270770 13.950470 11.630625 9.548064 43 H 9.708895 11.150286 13.123090 11.557952 9.251506 44 H 6.018581 7.075245 9.016373 8.243891 6.059958 45 H 4.815386 5.492333 7.294715 6.598770 4.529527 46 H 5.846491 6.913326 8.486661 6.390308 4.053674 47 H 5.426540 7.016700 8.912434 7.563634 5.172128 48 H 6.740941 8.147320 9.955641 8.097141 5.711287 41 42 43 44 45 41 H 0.000000 42 H 4.290659 0.000000 43 H 4.960190 2.535916 0.000000 44 H 4.461167 5.949336 4.497319 0.000000 45 H 4.572688 7.183697 6.066713 1.775010 0.000000 46 H 3.534182 6.477026 6.118677 4.772905 4.395182 47 H 4.928404 6.946042 6.045064 4.953713 4.848973 48 H 3.564082 5.209735 4.622913 4.450756 4.752686 46 47 48 46 H 0.000000 47 H 1.778638 0.000000 48 H 1.773153 1.774386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319448 0.0727154 0.0650534 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0131226438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9544945792 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000513 -0.000244 0.000374 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157110 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002185 -0.000019815 0.000007284 2 9 0.000002688 0.000006412 0.000004689 3 9 -0.000001849 0.000001592 0.000002617 4 8 0.000016810 0.000035323 0.000041388 5 7 -0.000036830 0.000056034 0.000024664 6 7 0.000014095 -0.000023231 -0.000020681 7 7 -0.000002046 -0.000004261 -0.000003230 8 7 0.000003229 -0.000003475 -0.000002894 9 7 -0.015868791 0.009272848 -0.014471972 10 6 0.000001221 -0.000002585 -0.000000294 11 6 0.000002548 -0.000001210 -0.000005042 12 6 0.000010772 -0.000015854 -0.000014797 13 6 0.000002253 -0.000036861 -0.000004315 14 6 -0.000017499 0.000004030 0.000000938 15 6 -0.000006222 -0.000003726 0.000002344 16 6 0.000005172 0.000009450 0.000003922 17 6 -0.000015769 -0.000005590 -0.000001973 18 6 0.000020747 -0.000010393 0.000002929 19 6 0.015525017 -0.009067916 0.014159422 20 6 -0.000042069 0.000029245 -0.000040553 21 6 0.000029402 -0.000038356 0.000071886 22 6 -0.000235326 0.000099610 0.000091622 23 6 0.000443791 -0.000267699 0.000409452 24 6 0.000039426 0.000008229 -0.000269826 25 6 0.000083174 -0.000005922 0.000027870 26 6 0.000020779 0.000016041 0.000005410 27 6 -0.000005618 -0.000013206 -0.000004124 28 6 0.000000353 -0.000005917 -0.000003837 29 6 0.000007458 0.000014131 0.000006176 30 6 -0.000003696 -0.000007866 -0.000003482 31 6 0.000002409 0.000000964 -0.000000241 32 1 -0.000000625 0.000000522 0.000000465 33 1 -0.000003539 0.000007149 0.000005787 34 1 -0.000020114 -0.000036096 -0.000024847 35 1 0.000012688 0.000012434 -0.000014092 36 1 0.000002336 0.000019992 0.000008051 37 1 0.000001634 -0.000012128 0.000005713 38 1 0.000004548 0.000000421 -0.000010316 39 1 -0.000008195 0.000004422 0.000006687 40 1 0.000004268 -0.000009659 0.000002736 41 1 0.000005411 0.000009165 0.000003397 42 1 -0.000005352 -0.000010282 -0.000004220 43 1 0.000001009 0.000001075 0.000000409 44 1 -0.000013805 -0.000018062 -0.000002709 45 1 0.000022956 0.000012125 0.000007530 46 1 0.000004629 0.000004091 -0.000006371 47 1 0.000004802 -0.000005402 0.000005120 48 1 -0.000006096 0.000000206 0.000001308 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868791 RMS 0.002727953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393125 RMS 0.001451283 Search for a local minimum. Step number 139 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312108 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31656 0.00001 0.00000 0.00002 0.00002 3.31658 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58093 0.00000 0.00000 0.00000 0.00000 2.58093 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66330 0.00000 0.00000 0.00000 0.00000 2.66330 R6 1.84282 -0.00001 0.00000 -0.00001 -0.00001 1.84281 R7 2.57168 0.00000 0.00000 0.00000 0.00000 2.57168 R8 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R9 2.73525 -0.00000 0.00000 -0.00001 -0.00001 2.73524 R10 2.50381 -0.00000 0.00000 -0.00000 -0.00000 2.50381 R11 2.57876 0.00000 0.00000 0.00000 0.00000 2.57876 R12 2.49804 -0.00000 0.00000 -0.00001 -0.00001 2.49804 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61737 -0.00000 0.00000 -0.00000 -0.00000 2.61737 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94981 0.00000 0.00000 0.00000 0.00000 2.94982 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97285 0.00000 0.00000 0.00001 0.00001 2.97286 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91128 0.00000 0.00000 0.00000 0.00000 2.91128 R24 2.84913 -0.00000 0.00000 -0.00000 -0.00000 2.84913 R25 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59522 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78241 -0.00003 0.00000 -0.00007 -0.00007 2.78234 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65621 0.00007 0.00000 0.00015 0.00015 2.65636 R34 2.65548 0.00007 0.00000 0.00014 0.00014 2.65562 R35 2.62266 -0.00007 0.00000 -0.00015 -0.00015 2.62250 R36 2.05033 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R37 2.65585 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65386 0.00020 0.00000 0.00043 0.00043 2.65428 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R43 2.64185 0.00000 0.00000 0.00000 0.00000 2.64185 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86828 0.00000 0.00000 0.00000 0.00000 1.86829 A3 1.91208 0.00000 0.00000 0.00000 0.00000 1.91208 A4 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A5 2.26504 -0.00000 0.00000 -0.00000 -0.00000 2.26504 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78653 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.96721 -0.00001 0.00000 -0.00001 -0.00001 1.96720 A9 2.01418 -0.00000 0.00000 -0.00000 -0.00000 2.01418 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14792 0.00000 0.00000 0.00000 0.00000 2.14792 A12 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A13 2.14234 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21194 0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90948 A17 1.85670 -0.00000 0.00000 -0.00000 -0.00000 1.85670 A18 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A19 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A20 1.90104 0.00000 0.00000 0.00000 0.00000 1.90104 A21 1.91839 -0.00000 0.00000 -0.00000 -0.00000 1.91838 A22 1.92487 0.00000 0.00000 0.00001 0.00001 1.92488 A23 1.86763 0.00000 0.00000 0.00000 0.00000 1.86763 A24 1.91657 0.00000 0.00000 0.00000 0.00000 1.91657 A25 1.90686 0.00000 0.00000 0.00001 0.00001 1.90687 A26 1.92892 -0.00001 0.00000 -0.00001 -0.00001 1.92891 A27 1.93801 0.00000 0.00000 0.00000 0.00000 1.93801 A28 1.92612 0.00001 0.00000 0.00001 0.00001 1.92613 A29 1.88494 -0.00000 0.00000 -0.00001 -0.00001 1.88493 A30 1.91513 -0.00000 0.00000 -0.00001 -0.00001 1.91512 A31 1.90625 0.00000 0.00000 0.00000 0.00000 1.90626 A32 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92717 A36 1.90215 -0.00000 0.00000 -0.00000 -0.00000 1.90215 A37 1.89433 -0.00000 0.00000 -0.00000 -0.00000 1.89433 A38 1.89422 0.00000 0.00000 0.00000 0.00000 1.89422 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98101 A40 2.13901 -0.00000 0.00000 -0.00001 -0.00001 2.13901 A41 2.16314 0.00000 0.00000 0.00000 0.00000 2.16314 A42 1.93156 -0.00001 0.00000 -0.00001 -0.00001 1.93155 A43 2.11029 0.00000 0.00000 0.00000 0.00000 2.11029 A44 2.24101 0.00001 0.00000 0.00001 0.00001 2.24102 A45 1.98859 0.00001 0.00000 0.00002 0.00002 1.98861 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21058 -0.00000 0.00000 -0.00001 -0.00001 2.21057 A48 2.11818 -0.00002 0.00000 -0.00004 -0.00004 2.11814 A49 2.09341 -0.00002 0.00000 -0.00005 -0.00005 2.09337 A50 2.07159 0.00004 0.00000 0.00009 0.00009 2.07168 A51 2.11028 0.00001 0.00000 0.00003 0.00003 2.11031 A52 2.09619 0.00000 0.00000 0.00000 0.00000 2.09620 A53 2.07652 -0.00002 0.00000 -0.00004 -0.00004 2.07648 A54 2.09353 -0.00004 0.00000 -0.00009 -0.00009 2.09344 A55 2.10120 0.00002 0.00000 0.00005 0.00005 2.10125 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09613 A58 2.09967 -0.00000 0.00000 -0.00001 -0.00001 2.09966 A59 2.08737 0.00001 0.00000 0.00002 0.00002 2.08739 A60 2.09484 -0.00004 0.00000 -0.00009 -0.00009 2.09476 A61 2.08863 0.00002 0.00000 0.00004 0.00004 2.08866 A62 2.09972 0.00002 0.00000 0.00005 0.00005 2.09977 A63 2.10870 0.00001 0.00000 0.00003 0.00003 2.10873 A64 2.08060 0.00000 0.00000 0.00000 0.00000 2.08061 A65 2.09387 -0.00002 0.00000 -0.00003 -0.00003 2.09383 A66 2.10450 0.00000 0.00000 0.00000 0.00000 2.10451 A67 2.13484 -0.00000 0.00000 -0.00001 -0.00001 2.13484 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A71 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A82 2.05065 0.00000 0.00000 0.00000 0.00000 2.05065 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13966 -0.00000 0.00000 -0.00001 -0.00001 3.13965 A85 3.14457 0.00000 0.00000 0.00001 0.00001 3.14457 D1 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D2 3.13324 -0.00000 0.00000 -0.00000 -0.00000 3.13323 D3 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D4 -3.10883 -0.00001 0.00000 -0.00003 -0.00003 -3.10886 D5 1.16287 0.00003 0.00000 0.00006 0.00006 1.16293 D6 -0.95273 0.00003 0.00000 0.00006 0.00006 -0.95268 D7 -3.05159 0.00003 0.00000 0.00007 0.00007 -3.05153 D8 0.01086 0.00000 0.00000 0.00000 0.00000 0.01086 D9 3.06226 -0.00001 0.00000 -0.00003 -0.00003 3.06223 D10 -0.01322 -0.00000 0.00000 -0.00000 -0.00000 -0.01323 D11 3.12851 -0.00000 0.00000 -0.00000 -0.00000 3.12851 D12 -3.05358 0.00001 0.00000 0.00003 0.00003 -3.05355 D13 0.08815 0.00002 0.00000 0.00003 0.00003 0.08819 D14 -1.58994 0.00002 0.00000 0.00005 0.00005 -1.58989 D15 2.55438 0.00003 0.00000 0.00006 0.00006 2.55444 D16 0.50345 0.00003 0.00000 0.00005 0.00005 0.50351 D17 1.44098 0.00001 0.00000 0.00002 0.00002 1.44100 D18 -0.69788 0.00001 0.00000 0.00002 0.00002 -0.69785 D19 -2.74881 0.00001 0.00000 0.00002 0.00002 -2.74879 D20 -0.00545 -0.00000 0.00000 -0.00000 -0.00000 -0.00546 D21 3.12879 -0.00000 0.00000 -0.00000 -0.00000 3.12879 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13622 -0.00000 0.00000 -0.00000 -0.00000 -3.13623 D24 0.00908 0.00000 0.00000 0.00000 0.00000 0.00908 D25 -3.13266 -0.00000 0.00000 -0.00000 -0.00000 -3.13266 D26 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00677 D27 -3.14038 0.00000 0.00000 0.00001 0.00001 -3.14037 D28 0.01296 -0.00000 0.00000 -0.00000 -0.00000 0.01296 D29 -3.13916 0.00000 0.00000 0.00000 0.00000 -3.13915 D30 0.90085 0.00002 0.00000 0.00004 0.00004 0.90089 D31 3.02142 0.00002 0.00000 0.00005 0.00005 3.02147 D32 -1.14355 0.00002 0.00000 0.00004 0.00004 -1.14351 D33 3.03130 0.00002 0.00000 0.00004 0.00004 3.03134 D34 -1.13131 0.00002 0.00000 0.00004 0.00004 -1.13127 D35 0.98691 0.00002 0.00000 0.00003 0.00003 0.98694 D36 -1.15749 0.00002 0.00000 0.00004 0.00004 -1.15745 D37 0.96308 0.00002 0.00000 0.00005 0.00005 0.96313 D38 3.08130 0.00002 0.00000 0.00004 0.00004 3.08134 D39 -1.01850 0.00000 0.00000 0.00001 0.00001 -1.01849 D40 1.10915 0.00000 0.00000 0.00001 0.00001 1.10915 D41 -3.10810 0.00001 0.00000 0.00001 0.00001 -3.10809 D42 -3.13518 0.00000 0.00000 0.00001 0.00001 -3.13518 D43 -1.00753 0.00000 0.00000 0.00001 0.00001 -1.00753 D44 1.05840 0.00001 0.00000 0.00001 0.00001 1.05841 D45 1.04307 0.00000 0.00000 0.00001 0.00001 1.04308 D46 -3.11246 0.00000 0.00000 0.00001 0.00001 -3.11246 D47 -1.04653 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0.00000 -0.00002 -0.00002 0.02159 D103 -0.00096 -0.00001 0.00000 -0.00001 -0.00001 -0.00097 D104 3.12831 -0.00000 0.00000 -0.00001 -0.00001 3.12830 D105 -0.02674 0.00001 0.00000 0.00002 0.00002 -0.02672 D106 3.10499 0.00001 0.00000 0.00003 0.00003 3.10502 D107 -3.13278 0.00000 0.00000 0.00001 0.00001 -3.13277 D108 -0.00105 0.00001 0.00000 0.00001 0.00001 -0.00104 D109 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D110 0.00235 0.00000 0.00000 0.00000 0.00000 0.00236 D111 0.01279 0.00000 0.00000 0.00000 0.00000 0.01280 D112 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00189 0.00001 0.00000 0.00001 0.00001 -0.00188 D115 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D116 3.13774 0.00001 0.00000 0.00001 0.00001 3.13775 D117 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D118 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D119 -3.13970 -0.00001 0.00000 -0.00001 -0.00001 -3.13972 D120 0.00196 -0.00001 0.00000 -0.00001 -0.00001 0.00194 D121 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13360 D122 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D123 -0.00805 -0.00000 0.00000 -0.00000 -0.00000 -0.00805 D124 -3.13995 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032686 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-5.644834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.011960 7.923399 6.659556 2 9 0 -2.051816 10.790844 2.834190 3 9 0 2.376520 9.530160 -0.064794 4 8 0 1.080317 8.396917 4.427231 5 7 0 1.116735 11.145910 5.107146 6 7 0 2.110219 10.852258 5.989607 7 7 0 2.785985 12.453457 4.523822 8 7 0 -0.511686 7.354429 6.481602 9 7 0 3.780528 4.329395 12.020657 10 6 0 3.080822 11.664468 5.597489 11 6 0 1.546110 12.093424 4.240061 12 6 0 -0.121234 10.396052 5.121071 13 6 0 -0.070358 9.166031 4.161330 14 6 0 -1.365295 8.291957 4.345708 15 6 0 -1.340131 7.063246 3.416709 16 6 0 -1.495743 7.843536 5.779250 17 6 0 -2.217147 7.248290 8.039875 18 6 0 -0.890549 7.016855 7.770351 19 6 0 3.002289 4.784150 11.310894 20 6 0 0.108546 6.452926 8.693182 21 6 0 -0.127799 6.389394 10.077397 22 6 0 0.814187 5.842145 10.937097 23 6 0 2.027555 5.349312 10.426529 24 6 0 2.278317 5.417978 9.046214 25 6 0 1.327640 5.963964 8.193601 26 6 0 0.043634 9.656888 2.718590 27 6 0 1.171398 9.352139 1.950668 28 6 0 1.279105 9.839391 0.653774 29 6 0 0.298847 10.634641 0.072517 30 6 0 -0.831192 10.947011 0.827721 31 6 0 -0.935799 10.456488 2.121420 32 1 0 4.033644 11.694272 6.107473 33 1 0 0.928947 12.476227 3.439673 34 1 0 0.969508 8.015205 5.317724 35 1 0 -2.229723 8.912662 4.097858 36 1 0 -2.763190 7.040844 8.948042 37 1 0 -1.047751 6.788859 10.491281 38 1 0 0.624470 5.800340 12.004103 39 1 0 3.215586 5.041239 8.651419 40 1 0 1.519606 6.011332 7.128267 41 1 0 1.961448 8.747072 2.374041 42 1 0 0.425147 10.996276 -0.941168 43 1 0 -1.630489 11.562771 0.431536 44 1 0 -0.947074 11.054612 4.847508 45 1 0 -0.264118 10.057503 6.147514 46 1 0 -0.443335 6.472082 3.611715 47 1 0 -2.221401 6.437818 3.582417 48 1 0 -1.328684 7.376841 2.370090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876222 0.000000 3 F 8.765516 5.440918 0.000000 4 O 4.685534 4.251932 4.810683 0.000000 5 N 5.462662 3.915624 5.562973 2.832062 0.000000 6 N 5.938331 5.223310 6.202793 3.087138 1.360875 7 N 7.661524 5.387342 5.456072 4.401608 2.199167 8 N 2.570363 5.242572 7.478692 2.800302 4.349277 9 N 9.369960 12.655344 13.231679 9.027513 10.067637 10 C 7.228110 5.894320 6.092024 4.006047 2.089731 11 C 6.634687 4.076550 5.078551 3.730437 1.354245 12 C 4.103322 3.018747 5.820802 2.433451 1.447428 13 C 4.054416 2.885739 4.896930 1.409360 2.494730 14 C 2.863779 3.000072 5.914968 2.449221 3.858149 15 C 3.748457 3.839376 5.658624 2.942516 5.055879 16 C 1.755059 4.203477 7.210546 2.961465 4.264088 17 C 1.729965 6.298903 9.591369 5.024322 5.908224 18 C 2.560482 6.321172 8.853245 4.118900 5.307632 19 C 8.225632 11.553306 12.341900 8.008176 9.083711 20 C 4.004433 7.603452 9.555900 4.787670 5.991678 21 C 4.727916 8.691297 10.908715 6.116704 6.991188 22 C 6.104784 9.917696 11.708286 6.998289 7.887319 23 C 6.797993 10.192896 11.299076 6.795346 7.919974 24 C 6.321416 9.284771 9.996507 5.625325 7.048031 25 C 5.002480 7.965097 9.056433 4.490653 6.035168 26 C 5.279475 2.385400 3.633957 2.362561 3.012297 27 C 6.458747 3.638625 2.355015 2.655958 3.630972 28 C 7.625856 4.093227 1.347695 4.044654 4.643907 29 C 7.855021 3.629993 2.357001 4.957987 5.126189 30 C 6.921580 2.353769 3.618490 4.807632 4.706108 31 C 5.596576 1.365770 4.075423 3.690979 3.688192 32 H 8.010294 6.968743 6.747320 4.734755 3.132046 33 H 6.828370 3.477365 4.801673 4.199876 2.141372 34 H 4.202502 4.795885 5.765958 0.975172 3.141232 35 H 2.855316 2.270700 6.239107 3.366133 4.147872 36 H 2.465351 7.207478 10.669795 6.086806 6.830657 37 H 4.452799 8.697992 11.431145 6.624744 7.256570 38 H 6.804056 10.777520 12.753019 8.022406 8.739878 39 H 7.145397 9.728496 9.840061 5.802043 7.364378 40 H 4.940727 7.351047 8.053358 3.630370 5.532733 41 H 6.616559 4.527143 2.594885 2.261545 3.733340 42 H 8.889729 4.520053 2.593335 6.000469 6.089564 43 H 7.344503 2.558541 4.520394 5.773792 5.438964 44 H 4.165545 2.311596 6.123801 3.369020 2.082080 45 H 3.516706 3.835592 6.770807 2.743069 2.042977 46 H 4.241873 4.673699 5.551589 2.586807 5.149253 47 H 3.507238 4.420117 6.633671 3.931046 5.969429 48 H 4.640222 3.520472 4.928892 3.328014 5.260935 6 7 8 9 10 6 N 0.000000 7 N 2.273548 0.000000 8 N 4.399006 6.380252 0.000000 9 N 9.039427 11.099190 7.632500 0.000000 10 C 1.324957 1.364622 5.680158 9.774967 0.000000 11 C 2.218022 1.321905 5.631793 11.216525 2.093311 12 C 2.437593 3.611307 3.354842 9.981601 3.476925 13 C 3.307700 4.370041 2.976631 9.999569 4.270207 14 C 4.619172 5.880725 2.483878 10.054165 5.719156 15 C 5.734225 6.877856 3.188209 10.378969 6.743283 16 C 4.701024 6.415658 1.304182 8.896256 5.964688 17 C 5.993186 8.030424 2.312592 7.767798 7.316854 18 C 5.185169 7.322123 1.385052 6.863418 6.487945 19 C 8.119965 10.243506 6.502032 1.147266 8.943598 20 C 5.538063 7.781941 2.467486 5.391189 6.751141 21 C 6.452589 8.723828 3.742781 4.826476 7.628317 22 C 7.159511 9.419529 4.888393 3.501669 8.218789 23 C 7.069337 9.267472 5.102028 2.579610 8.019363 24 C 6.237187 8.379004 4.255725 3.505561 7.180275 25 C 5.418988 7.596549 2.871838 4.830614 6.504551 26 C 4.049597 4.312789 4.446341 11.352313 4.641438 27 C 4.409623 4.341220 5.230007 11.551632 4.721448 28 C 5.494340 4.907270 6.583733 12.877236 5.569327 29 C 6.191961 5.413692 7.245213 13.951210 6.270984 30 C 5.941881 5.386512 6.706347 13.796471 6.210417 31 C 4.939407 4.859125 5.367851 12.561047 5.447524 32 H 2.102960 2.154289 6.295572 9.448345 1.081130 33 H 3.245743 2.150463 6.128749 12.171100 3.153679 34 H 3.130738 4.860859 1.996289 8.149621 4.225285 35 H 5.116234 6.154348 3.325954 10.949894 6.166297 36 H 6.857794 8.925437 3.354241 7.720956 8.170470 37 H 6.837328 9.077211 4.084699 5.630296 8.047725 38 H 7.993965 10.241616 5.848424 3.482047 9.025872 39 H 6.486526 8.494856 4.894028 3.489649 7.294643 40 H 5.007987 7.063131 2.519570 5.645897 6.061239 41 H 4.186438 4.363337 4.992784 10.764855 4.489411 42 H 7.134134 6.128871 8.320950 14.957098 7.088944 43 H 6.737201 6.086490 7.454203 14.693827 6.992414 44 H 3.269921 3.999658 4.068314 10.910217 4.142263 45 H 2.508794 4.204771 2.734869 9.146813 3.751465 46 H 5.600085 6.858374 3.003241 9.651033 6.582086 47 H 6.636624 7.883404 3.488348 10.567520 7.713102 48 H 6.083214 6.880486 4.191959 11.336861 6.945761 11 12 13 14 15 11 C 0.000000 12 C 2.537181 0.000000 13 C 3.344966 1.560975 0.000000 14 C 4.789425 2.564390 1.573170 0.000000 15 C 5.857558 3.936770 2.566805 1.540585 0.000000 16 C 5.448259 2.972846 2.529502 1.507694 2.492923 17 C 7.216371 4.777099 4.830067 3.932145 4.709253 18 C 6.646188 4.362282 4.279802 3.685031 4.377040 19 C 10.273394 8.919852 8.930751 8.938363 9.293495 20 C 7.328854 5.325506 5.284944 4.945177 5.505663 21 C 8.331411 6.373266 6.535508 6.164690 6.803571 22 C 9.190457 7.445753 7.598793 7.361939 7.917601 23 C 9.164454 7.631170 7.630288 7.559562 7.963444 24 C 8.258136 6.778334 6.589861 6.605333 6.891400 25 C 7.297155 5.584181 5.335432 5.241920 5.580691 26 C 3.241761 2.519020 1.528213 2.548653 3.021449 27 C 3.591152 3.579401 2.542366 3.646233 3.700823 28 C 4.244221 4.714612 3.818038 4.797685 4.711814 29 C 4.588261 5.071616 4.360220 5.149533 5.159916 30 C 4.313919 4.386394 3.855348 4.439685 4.695265 31 C 3.650764 3.108871 2.564274 3.133228 3.654498 32 H 3.135980 4.463336 5.198298 6.620280 7.587099 33 H 1.080764 2.873518 3.532251 4.857218 5.869379 34 H 4.257429 2.626180 1.934676 2.544153 3.139190 35 H 4.939068 2.773651 2.175105 1.092675 2.162331 36 H 8.140253 5.734375 5.889004 4.969997 5.711500 37 H 8.599086 6.535245 6.831876 6.334683 7.085925 38 H 10.036566 8.309799 8.562695 8.295682 8.899321 39 H 8.484134 7.229920 6.926199 7.077485 7.228088 40 H 6.733073 5.093816 4.613331 4.611566 4.802112 41 H 3.853908 3.821370 2.738277 3.893818 3.850046 42 H 5.413449 6.116335 5.443419 6.202425 6.129929 43 H 4.987709 5.062689 4.699971 5.107767 5.407521 44 H 2.768409 1.091124 2.192307 2.838834 4.258249 45 H 3.325700 1.090237 2.185678 2.752499 4.192931 46 H 5.996015 4.216568 2.774626 2.168110 1.091671 47 H 6.827335 4.737697 3.522112 2.180220 1.093277 48 H 5.831586 4.259281 2.827212 2.177578 1.092651 16 17 18 19 20 16 C 0.000000 17 C 2.446460 0.000000 18 C 2.239228 1.373342 0.000000 19 C 7.758300 6.634310 5.716171 0.000000 20 C 3.605349 2.543278 1.472354 4.243935 0.000000 21 C 4.739184 3.042133 2.509573 3.727704 1.405683 22 C 5.995392 4.422684 3.783431 2.459038 2.430255 23 C 6.342868 5.226828 4.283843 1.432347 2.811592 24 C 5.549767 4.957011 3.771730 2.460620 2.429744 25 C 4.163336 3.773412 2.491602 3.730139 1.405295 26 C 3.876283 6.263270 5.776051 10.311397 6.779774 27 C 4.903832 7.279208 6.601053 10.575090 7.415969 28 C 6.160660 8.572752 7.957373 11.920530 8.801730 29 C 6.601335 9.015342 8.588346 12.955229 9.583257 30 C 5.881396 8.222930 7.978080 12.750426 9.107436 31 C 4.529987 6.852919 6.613891 11.494799 7.765773 32 H 6.746111 7.910330 6.992215 8.711434 7.040170 33 H 5.728401 7.641407 7.202089 11.199238 8.034462 34 H 2.513948 4.260638 3.236031 7.105632 3.817812 35 H 2.123402 4.278994 4.344499 9.820716 5.712688 36 H 3.505991 1.079798 2.212309 6.626952 2.942358 37 H 4.849358 2.754624 2.734987 4.592761 2.164031 38 H 6.886127 5.087873 4.658309 2.677163 3.413831 39 H 6.188606 5.895732 4.641087 2.680373 3.412961 40 H 3.777452 4.040349 2.689275 4.604204 2.152918 41 H 4.935989 7.197824 6.344108 9.831350 6.973370 42 H 7.667699 10.084059 9.667338 13.976595 10.656593 43 H 6.515283 8.766170 8.664356 13.629848 9.868614 44 H 3.388244 5.127610 4.984947 9.833186 6.089258 45 H 2.560111 3.909863 3.503078 8.070822 4.428575 46 H 2.772482 4.832961 4.217942 8.602256 5.111385 47 H 2.707156 4.530543 4.432295 9.473696 5.616832 48 H 3.445009 5.740415 5.429952 10.267296 6.549867 21 22 23 24 25 21 C 0.000000 22 C 1.387770 0.000000 23 C 2.418514 1.405640 0.000000 24 C 2.792200 2.428792 1.404587 0.000000 25 C 2.418260 2.793787 2.419431 1.388826 0.000000 26 C 8.053443 9.093398 9.050053 7.937316 6.727711 27 C 8.746971 9.654200 9.412537 8.188386 7.104812 28 C 10.133436 11.042684 10.780896 9.538363 8.477634 29 C 10.876661 11.885819 11.752816 10.566887 9.424735 30 C 10.335528 11.444056 11.473612 10.381853 9.151365 31 C 8.971716 10.103009 10.190169 9.147126 7.885259 32 H 7.824298 8.242425 7.933294 7.149073 6.671643 33 H 9.067835 10.011773 10.040718 9.114438 8.072692 34 H 5.147992 6.026912 5.858867 4.728658 3.550565 35 H 6.822012 8.091270 8.418666 7.551256 6.174524 36 H 2.940258 4.265074 5.291355 5.297181 4.296946 37 H 1.084981 2.135845 3.396173 3.876888 3.406210 38 H 2.150602 1.084546 2.158891 3.410354 3.878292 39 H 3.876746 3.410644 2.158088 1.084560 2.150665 40 H 3.399153 3.877297 3.402178 2.146213 1.083527 41 H 8.322577 9.114863 8.740234 7.463321 6.481872 42 H 11.955663 12.954135 12.793766 11.588764 10.468173 43 H 11.048282 12.209374 12.324294 11.280510 10.017325 44 H 7.056005 8.207007 8.516122 7.733300 6.502719 45 H 5.377507 6.470865 6.762306 6.032547 4.845330 46 H 6.473905 7.459183 7.335366 6.168656 4.938442 47 H 6.824242 7.978781 8.128981 7.151267 5.838085 48 H 7.862555 8.963304 8.959990 7.836979 6.554812 26 27 28 29 30 26 C 0.000000 27 C 1.398009 0.000000 28 C 2.413123 1.389586 0.000000 29 C 2.832461 2.435899 1.389671 0.000000 30 C 2.450536 2.795531 2.389652 1.394596 0.000000 31 C 1.398308 2.385168 2.727745 2.398769 1.387520 32 H 5.617440 5.563908 6.385209 7.175807 7.218089 33 H 3.041778 3.469272 3.851849 3.889242 3.501268 34 H 3.210586 3.628391 5.017563 5.901138 5.656690 35 H 2.761233 4.046133 5.003241 5.055912 4.097348 36 H 7.316284 8.353820 9.641934 10.053177 9.215767 37 H 8.356521 9.188967 10.559193 11.187225 10.522429 38 H 10.071300 10.676421 12.065341 12.877858 12.390265 39 H 8.158673 8.225729 9.525468 10.648524 10.604942 40 H 5.908792 6.171691 7.525353 8.523429 8.341706 41 H 2.150462 1.081448 2.148970 3.409424 3.876813 42 H 3.915781 3.409222 2.147433 1.083647 2.170204 43 H 3.415508 3.878817 3.388976 2.170865 1.083973 44 H 2.732660 3.972156 4.901024 4.952699 4.022896 45 H 3.465938 4.491299 5.710542 6.128263 5.423375 46 H 3.343321 3.696102 4.801561 5.513950 5.284510 47 H 4.029763 4.760983 5.692204 6.023650 5.463867 48 H 2.683901 3.213741 3.976237 4.305921 3.920779 31 32 33 34 35 31 C 0.000000 32 H 6.489691 0.000000 33 H 3.048674 4.167464 0.000000 34 H 4.450441 4.852646 4.840397 0.000000 35 H 2.822047 7.141826 4.807224 3.539574 0.000000 36 H 7.849124 8.713218 8.574228 5.297322 5.226143 37 H 9.138852 8.312727 9.272469 5.686734 6.839843 38 H 11.035469 9.007283 10.863224 7.052115 8.963351 39 H 9.444565 7.169640 9.363230 5.000286 8.085433 40 H 7.131406 6.297477 7.466557 2.756116 5.626594 41 H 3.373420 5.188304 4.013506 3.191370 4.534852 42 H 3.394553 7.949327 4.651434 6.953909 6.064781 43 H 2.135921 8.019722 4.053886 6.574195 4.563341 44 H 2.790956 5.177280 2.742707 3.623864 2.606744 45 H 4.101193 4.599062 3.821785 2.526136 3.061920 46 H 4.282405 7.317337 6.161373 2.699597 3.063323 47 H 4.465086 8.551713 6.812301 3.959967 2.527963 48 H 3.114550 7.833442 5.678437 3.791800 2.481088 36 37 38 39 40 36 H 0.000000 37 H 2.321167 0.000000 38 H 4.728066 2.462138 0.000000 39 H 6.311273 4.961382 4.304719 0.000000 40 H 4.765902 4.301829 4.961810 2.477381 0.000000 41 H 8.273506 8.875779 10.159174 7.396724 5.502922 42 H 11.117887 12.270806 13.950538 11.630423 9.547947 43 H 9.708846 11.150259 13.123061 11.557737 9.251366 44 H 6.018554 7.075236 9.016317 8.243673 6.059790 45 H 4.815449 5.492397 7.294700 6.598544 4.529354 46 H 5.846504 6.913328 8.486673 6.390120 4.053587 47 H 5.426518 7.016629 8.912359 7.563467 5.172048 48 H 6.740931 8.147294 9.955620 8.096946 5.711184 41 42 43 44 45 41 H 0.000000 42 H 4.290659 0.000000 43 H 4.960191 2.535916 0.000000 44 H 4.461197 5.949384 4.497342 0.000000 45 H 4.572687 7.183718 6.066729 1.775013 0.000000 46 H 3.534175 6.476985 6.118658 4.772895 4.395183 47 H 4.928392 6.945975 6.045028 4.953701 4.848999 48 H 3.564059 5.209670 4.622887 4.450756 4.752703 46 47 48 46 H 0.000000 47 H 1.778637 0.000000 48 H 1.773151 1.774386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320862 0.0727677 0.0651041 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8850330531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8263907035 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000561 0.000228 -0.000345 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120115 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003740 -0.000003952 -0.000025085 2 9 0.000005258 0.000007950 -0.000000583 3 9 0.000005682 -0.000000076 -0.000003125 4 8 0.000020735 0.000043598 0.000027845 5 7 -0.000029531 0.000057631 0.000024506 6 7 0.000012537 -0.000018380 -0.000024979 7 7 0.000006188 -0.000000012 -0.000002806 8 7 -0.000004958 0.000006897 0.000002320 9 7 0.027139419 -0.015854309 0.024748263 10 6 -0.000001349 -0.000001883 -0.000002686 11 6 -0.000000936 -0.000006928 -0.000000536 12 6 0.000004504 -0.000019580 -0.000012880 13 6 -0.000002290 -0.000045069 -0.000001781 14 6 -0.000016227 0.000000212 0.000003336 15 6 -0.000004392 0.000002033 -0.000000520 16 6 -0.000026003 0.000018503 0.000002394 17 6 0.000022905 -0.000017035 -0.000009294 18 6 -0.000037548 0.000004475 -0.000006767 19 6 -0.026548317 0.015515612 -0.024210663 20 6 0.000078277 -0.000035313 0.000069910 21 6 -0.000063130 0.000035421 -0.000128852 22 6 0.000402926 -0.000164753 -0.000155705 23 6 -0.000766788 0.000440437 -0.000702005 24 6 -0.000077185 -0.000035738 0.000459170 25 6 -0.000110243 0.000085015 -0.000037561 26 6 0.000024105 0.000016427 0.000008505 27 6 -0.000007089 -0.000011267 -0.000005505 28 6 -0.000007735 -0.000003670 0.000001146 29 6 0.000008865 0.000013073 0.000005301 30 6 -0.000004587 -0.000007396 -0.000003066 31 6 -0.000000034 0.000001354 0.000001651 32 1 -0.000000336 0.000000647 0.000000472 33 1 -0.000003653 0.000006462 0.000005993 34 1 -0.000027755 -0.000044733 -0.000009267 35 1 0.000012938 0.000010651 -0.000013812 36 1 0.000006521 0.000018242 0.000003816 37 1 -0.000013422 -0.000001831 -0.000011010 38 1 -0.000007899 0.000001721 0.000017907 39 1 0.000015621 -0.000003216 -0.000010481 40 1 -0.000013547 -0.000001219 -0.000005942 41 1 0.000004353 0.000008468 0.000004808 42 1 -0.000005104 -0.000009824 -0.000004455 43 1 0.000000812 0.000001137 0.000000237 44 1 -0.000013146 -0.000017624 -0.000001926 45 1 0.000021507 0.000009358 0.000005213 46 1 0.000004544 0.000003807 -0.000005307 47 1 0.000005126 -0.000003863 0.000006834 48 1 -0.000005883 -0.000001455 -0.000003027 ------------------------------------------------------------------- Cartesian Forces: Max 0.027139419 RMS 0.004665084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004877 RMS 0.002481837 Search for a local minimum. Step number 140 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311981 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31658 -0.00002 0.00000 -0.00002 -0.00002 3.31656 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58093 -0.00000 0.00000 -0.00000 -0.00000 2.58093 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66330 -0.00000 0.00000 -0.00000 -0.00000 2.66330 R6 1.84281 0.00001 0.00000 0.00002 0.00002 1.84282 R7 2.57168 -0.00000 0.00000 -0.00000 -0.00000 2.57168 R8 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R9 2.73524 0.00001 0.00000 0.00001 0.00001 2.73525 R10 2.50381 0.00000 0.00000 0.00000 0.00000 2.50381 R11 2.57876 -0.00000 0.00000 -0.00000 -0.00000 2.57876 R12 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61737 0.00000 0.00000 0.00000 0.00000 2.61737 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94982 -0.00000 0.00000 -0.00000 -0.00000 2.94981 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97286 -0.00000 0.00000 -0.00001 -0.00001 2.97285 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91128 -0.00000 0.00000 -0.00000 -0.00000 2.91128 R24 2.84913 -0.00000 0.00000 -0.00000 -0.00000 2.84913 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06486 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59522 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78234 0.00005 0.00000 0.00007 0.00007 2.78241 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65636 -0.00012 0.00000 -0.00014 -0.00014 2.65621 R34 2.65562 -0.00011 0.00000 -0.00014 -0.00014 2.65548 R35 2.62250 0.00012 0.00000 0.00015 0.00015 2.62266 R36 2.05032 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65585 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65428 -0.00034 0.00000 -0.00043 -0.00043 2.65386 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R43 2.64185 -0.00000 0.00000 -0.00000 -0.00000 2.64185 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86829 -0.00001 0.00000 -0.00001 -0.00001 1.86828 A3 1.91208 -0.00000 0.00000 -0.00000 -0.00000 1.91208 A4 2.10176 0.00001 0.00000 0.00001 0.00001 2.10176 A5 2.26504 -0.00000 0.00000 -0.00001 -0.00001 2.26504 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A8 1.96720 0.00001 0.00000 0.00002 0.00002 1.96722 A9 2.01418 0.00000 0.00000 0.00000 0.00000 2.01418 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14792 -0.00000 0.00000 -0.00000 -0.00000 2.14792 A12 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14234 A14 2.21194 -0.00000 0.00000 -0.00000 -0.00000 2.21194 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90948 -0.00000 0.00000 -0.00001 -0.00001 1.90948 A17 1.85670 0.00000 0.00000 0.00000 0.00000 1.85670 A18 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A19 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A20 1.90104 0.00000 0.00000 0.00000 0.00000 1.90104 A21 1.91838 -0.00000 0.00000 -0.00000 -0.00000 1.91838 A22 1.92488 -0.00000 0.00000 -0.00000 -0.00000 1.92488 A23 1.86763 0.00000 0.00000 0.00000 0.00000 1.86764 A24 1.91657 -0.00000 0.00000 -0.00000 -0.00000 1.91657 A25 1.90687 0.00000 0.00000 0.00000 0.00000 1.90687 A26 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A27 1.93801 0.00000 0.00000 0.00000 0.00000 1.93801 A28 1.92613 -0.00001 0.00000 -0.00001 -0.00001 1.92613 A29 1.88493 0.00000 0.00000 0.00000 0.00000 1.88493 A30 1.91512 0.00000 0.00000 0.00000 0.00000 1.91512 A31 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90625 A32 1.89249 0.00000 0.00000 0.00001 0.00001 1.89250 A33 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92717 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90215 0.00000 0.00000 0.00000 0.00000 1.90215 A37 1.89433 -0.00000 0.00000 -0.00000 -0.00000 1.89433 A38 1.89422 0.00000 0.00000 0.00000 0.00000 1.89422 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13901 0.00001 0.00000 0.00001 0.00001 2.13902 A41 2.16314 -0.00001 0.00000 -0.00001 -0.00001 2.16313 A42 1.93155 0.00001 0.00000 0.00002 0.00002 1.93156 A43 2.11029 -0.00001 0.00000 -0.00001 -0.00001 2.11029 A44 2.24102 -0.00001 0.00000 -0.00001 -0.00001 2.24101 A45 1.98861 -0.00002 0.00000 -0.00002 -0.00002 1.98859 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21057 0.00001 0.00000 0.00001 0.00001 2.21058 A48 2.11814 0.00003 0.00000 0.00004 0.00004 2.11818 A49 2.09337 0.00004 0.00000 0.00005 0.00005 2.09342 A50 2.07168 -0.00007 0.00000 -0.00009 -0.00009 2.07159 A51 2.11031 -0.00002 0.00000 -0.00003 -0.00003 2.11028 A52 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A53 2.07648 0.00003 0.00000 0.00003 0.00003 2.07651 A54 2.09344 0.00007 0.00000 0.00009 0.00009 2.09353 A55 2.10125 -0.00004 0.00000 -0.00005 -0.00005 2.10120 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09613 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09966 0.00001 0.00000 0.00001 0.00001 2.09967 A59 2.08739 -0.00002 0.00000 -0.00002 -0.00002 2.08737 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09484 A61 2.08866 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09977 -0.00004 0.00000 -0.00005 -0.00005 2.09972 A63 2.10873 -0.00002 0.00000 -0.00003 -0.00003 2.10870 A64 2.08061 -0.00000 0.00000 -0.00000 -0.00000 2.08061 A65 2.09383 0.00002 0.00000 0.00003 0.00003 2.09386 A66 2.10451 -0.00000 0.00000 -0.00001 -0.00001 2.10450 A67 2.13484 0.00001 0.00000 0.00001 0.00001 2.13484 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A71 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12498 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-0.00000 0.00000 -0.00000 -0.00000 3.13360 D122 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D123 -0.00805 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032635 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.392697D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012513 7.923836 6.658935 2 9 0 -2.051864 10.791265 2.833625 3 9 0 2.376609 9.530191 -0.064983 4 8 0 1.079953 8.397082 4.426941 5 7 0 1.116499 11.146097 5.106837 6 7 0 2.109930 10.852375 5.989333 7 7 0 2.785852 12.453555 4.523600 8 7 0 -0.512263 7.354732 6.481173 9 7 0 3.797798 4.318766 12.037274 10 6 0 3.080597 11.664534 5.597267 11 6 0 1.545967 12.093596 4.239785 12 6 0 -0.121513 10.396300 5.120684 13 6 0 -0.070644 9.166279 4.160944 14 6 0 -1.365656 8.292297 4.345212 15 6 0 -1.340499 7.063584 3.416217 16 6 0 -1.496247 7.843892 5.778745 17 6 0 -2.217818 7.248680 8.039317 18 6 0 -0.891221 7.017171 7.769902 19 6 0 3.001675 4.784039 11.311091 20 6 0 0.107807 6.453180 8.692824 21 6 0 -0.128579 6.389616 10.076952 22 6 0 0.813436 5.842271 10.936689 23 6 0 2.026637 5.349472 10.426304 24 6 0 2.277454 5.418139 9.046230 25 6 0 1.326875 5.964186 8.193420 26 6 0 0.043504 9.657131 2.718213 27 6 0 1.171306 9.352289 1.950386 28 6 0 1.279158 9.839518 0.653495 29 6 0 0.299010 10.634836 0.072149 30 6 0 -0.831065 10.947306 0.827258 31 6 0 -0.935817 10.456807 2.120954 32 1 0 4.033399 11.694274 6.107291 33 1 0 0.928858 12.476447 3.439377 34 1 0 0.969016 8.015348 5.317418 35 1 0 -2.230019 8.913060 4.097285 36 1 0 -2.763933 7.041275 8.947447 37 1 0 -1.048540 6.789096 10.490813 38 1 0 0.623658 5.800449 12.003695 39 1 0 3.214758 5.041357 8.651525 40 1 0 1.518970 6.011535 7.128106 41 1 0 1.961274 8.747166 2.373832 42 1 0 0.425418 10.996444 -0.941534 43 1 0 -1.630280 11.563124 0.431000 44 1 0 -0.947298 11.054908 4.847067 45 1 0 -0.264483 10.057754 6.147115 46 1 0 -0.443757 6.472361 3.611294 47 1 0 -2.221822 6.438216 3.581859 48 1 0 -1.328949 7.377173 2.369595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876269 0.000000 3 F 8.765506 5.440920 0.000000 4 O 4.685514 4.251947 4.810679 0.000000 5 N 5.462666 3.915600 5.562981 2.832080 0.000000 6 N 5.938361 5.223290 6.202743 3.087132 1.360874 7 N 7.661531 5.387275 5.456064 4.401638 2.199172 8 N 2.570356 5.242590 7.478661 2.800270 4.349266 9 N 9.396988 12.681441 13.253050 9.051878 10.091221 10 C 7.228136 5.894274 6.091969 4.006055 2.089732 11 C 6.634677 4.076487 5.078586 3.730471 1.354245 12 C 4.103313 3.018757 5.820816 2.433449 1.447432 13 C 4.054408 2.885757 4.896932 1.409358 2.494734 14 C 2.863778 3.000103 5.914959 2.449216 3.858152 15 C 3.748452 3.839409 5.658603 2.942510 5.055882 16 C 1.755047 4.203505 7.210532 2.961452 4.264089 17 C 1.729980 6.298943 9.591336 5.024279 5.908211 18 C 2.560502 6.321211 8.853214 4.118867 5.307624 19 C 8.226259 11.553894 12.342274 8.008659 9.084186 20 C 4.004489 7.603511 9.555870 4.787649 5.991680 21 C 4.727975 8.691337 10.908622 6.116625 6.991164 22 C 6.104914 9.917769 11.708161 6.998207 7.887305 23 C 6.798047 10.192942 11.299026 6.795328 7.919970 24 C 6.321507 9.284931 9.996650 5.625472 7.048130 25 C 5.002516 7.965173 9.056464 4.490692 6.035184 26 C 5.279474 2.385403 3.633962 2.362563 3.012285 27 C 6.458736 3.638625 2.355019 2.655955 3.630969 28 C 7.625850 4.093226 1.347699 4.044651 4.643906 29 C 7.855029 3.629990 2.357003 4.957987 5.126184 30 C 6.921600 2.353764 3.618492 4.807635 4.706094 31 C 5.596596 1.365768 4.075427 3.690985 3.688173 32 H 8.010331 6.968698 6.747234 4.734754 3.132046 33 H 6.828340 3.477280 4.801765 4.199921 2.141370 34 H 4.202454 4.795900 5.765961 0.975180 3.141286 35 H 2.855331 2.270734 6.239098 3.366128 4.147870 36 H 2.465358 7.207516 10.669759 6.086759 6.830636 37 H 4.452877 8.698078 11.431102 6.624700 7.256587 38 H 6.804187 10.777609 12.752913 8.022338 8.739879 39 H 7.145489 9.728655 9.840205 5.802188 7.364465 40 H 4.940785 7.351139 8.053385 3.630408 5.532742 41 H 6.616536 4.527144 2.594889 2.261535 3.733340 42 H 8.889737 4.520049 2.593336 6.000469 6.089563 43 H 7.344533 2.558535 4.520396 5.773797 5.438948 44 H 4.165524 2.311606 6.123835 3.369019 2.082079 45 H 3.516708 3.835621 6.770809 2.743053 2.042983 46 H 4.241864 4.673725 5.551558 2.586797 5.149257 47 H 3.507230 4.420156 6.633652 3.931035 5.969430 48 H 4.640224 3.520505 4.928876 3.328017 5.260941 6 7 8 9 10 6 N 0.000000 7 N 2.273548 0.000000 8 N 4.399012 6.380255 0.000000 9 N 9.061706 11.119987 7.659240 0.000000 10 C 1.324957 1.364621 5.680169 9.795323 0.000000 11 C 2.218018 1.321907 5.631782 11.239197 2.093308 12 C 2.437600 3.611313 3.354811 10.006829 3.476931 13 C 3.307692 4.370043 2.976608 10.024958 4.270201 14 C 4.619181 5.880724 2.483876 10.080576 5.719159 15 C 5.734224 6.877853 3.188213 10.404746 6.743278 16 C 4.701045 6.415665 1.304189 8.923150 5.964707 17 C 5.993201 8.030424 2.312569 7.794593 7.316869 18 C 5.185182 7.322132 1.385055 6.890482 6.487962 19 C 8.120407 10.243930 6.502640 1.173725 8.944005 20 C 5.538075 7.781957 2.467526 5.418219 6.751160 21 C 6.452579 8.723818 3.742765 4.852598 7.628313 22 C 7.159495 9.419512 4.888418 3.526863 8.218770 23 C 7.069341 9.267487 5.102071 2.606643 8.019378 24 C 6.237275 8.379125 4.255870 3.530780 7.180378 25 C 5.419000 7.596585 2.871904 4.856756 6.504576 26 C 4.049562 4.312759 4.446323 11.377071 4.641395 27 C 4.409577 4.341203 5.229979 11.574978 4.721399 28 C 5.494291 4.907243 6.583706 12.900103 5.569268 29 C 6.191916 5.413645 7.245195 13.974923 6.270920 30 C 5.941842 5.386449 6.706339 13.821301 6.210354 31 C 4.939373 4.859068 5.367847 12.586344 5.447471 32 H 2.102960 2.154288 6.295590 9.466695 1.081130 33 H 3.245738 2.150464 6.128729 12.194359 3.153676 34 H 3.130794 4.860939 1.996228 8.174545 4.225357 35 H 5.116243 6.154333 3.325958 10.976590 6.166294 36 H 6.857803 8.925431 3.354218 7.746960 8.170480 37 H 6.837360 9.077241 4.084697 5.655179 8.047761 38 H 7.993967 10.241618 5.848449 3.503095 9.025872 39 H 6.486589 8.494964 4.894161 3.510750 7.294721 40 H 5.007970 7.063148 2.519644 5.670842 6.061232 41 H 4.186388 4.363342 4.992746 10.787291 4.489370 42 H 7.134090 6.128826 8.320931 14.980446 7.088881 43 H 6.737166 6.086417 7.454202 14.719047 6.992350 44 H 3.269929 3.999658 4.068275 10.935749 4.142268 45 H 2.508816 4.204784 2.734834 9.172353 3.751484 46 H 5.600080 6.858379 3.003244 9.676047 6.582082 47 H 6.636626 7.883400 3.488355 10.593485 7.713100 48 H 6.083208 6.880479 4.191963 11.362279 6.945748 11 12 13 14 15 11 C 0.000000 12 C 2.537181 0.000000 13 C 3.344971 1.560974 0.000000 14 C 4.789419 2.564386 1.573167 0.000000 15 C 5.857557 3.936767 2.566803 1.540585 0.000000 16 C 5.448252 2.972831 2.529492 1.507693 2.492926 17 C 7.216352 4.777073 4.830043 3.932141 4.709247 18 C 6.646179 4.362261 4.279788 3.685042 4.377051 19 C 10.273854 8.920366 8.931281 8.938956 9.294076 20 C 7.328858 5.325502 5.284949 4.945218 5.505703 21 C 8.331388 6.373239 6.535470 6.164690 6.803557 22 C 9.190440 7.445752 7.598772 7.361972 7.917609 23 C 9.164457 7.631161 7.630290 7.559600 7.963485 24 C 8.258251 6.778425 6.590003 6.605498 6.891598 25 C 7.297184 5.584189 5.335477 5.241997 5.580791 26 C 3.241749 2.519021 1.528214 2.548652 3.021450 27 C 3.591167 3.579404 2.542363 3.646224 3.700811 28 C 4.244235 4.714622 3.818038 4.797677 4.711798 29 C 4.588254 5.071632 4.360224 5.149531 5.159906 30 C 4.313885 4.386409 3.855355 4.439691 4.695267 31 C 3.650723 3.108880 2.564283 3.133239 3.654509 32 H 3.135978 4.463342 5.198288 6.620284 7.587091 33 H 1.080764 2.873514 3.532262 4.857205 5.869378 34 H 4.257496 2.626193 1.934675 2.544126 3.139153 35 H 4.939047 2.773651 2.175103 1.092675 2.162328 36 H 8.140225 5.734343 5.888977 4.969990 5.711494 37 H 8.599102 6.535258 6.831876 6.334714 7.085937 38 H 10.036566 8.309812 8.562687 8.295724 8.899337 39 H 8.484244 7.230004 6.926339 7.077651 7.228293 40 H 6.733097 5.093829 4.613386 4.611663 4.802238 41 H 3.853940 3.821366 2.738269 3.893803 3.850029 42 H 5.413449 6.116354 5.443424 6.202421 6.129914 43 H 4.987663 5.062706 4.699980 5.107777 5.407528 44 H 2.768400 1.091124 2.192306 2.838820 4.258240 45 H 3.325702 1.090236 2.185675 2.752503 4.192931 46 H 5.996022 4.216562 2.774621 2.168110 1.091671 47 H 6.827330 4.737691 3.522107 2.180217 1.093277 48 H 5.831586 4.259287 2.827218 2.177582 1.092652 16 17 18 19 20 16 C 0.000000 17 C 2.446452 0.000000 18 C 2.239248 1.373332 0.000000 19 C 7.758921 6.634913 5.716777 0.000000 20 C 3.605403 2.543309 1.472388 4.244505 0.000000 21 C 4.739201 3.042181 2.509568 3.728199 1.405607 22 C 5.995457 4.422810 3.783488 2.459354 2.430237 23 C 6.342921 5.226862 4.283875 1.432921 2.811588 24 C 5.549915 4.957038 3.771792 2.460930 2.429727 25 C 4.163408 3.773397 2.491605 3.730627 1.405221 26 C 3.876277 6.263255 5.776041 10.311904 6.779780 27 C 4.903819 7.279177 6.601027 10.575536 7.415952 28 C 6.160648 8.572727 7.957351 11.920960 8.801714 29 C 6.601330 9.015334 8.588338 12.955696 9.583259 30 C 5.881400 8.222938 7.978088 12.750942 9.107458 31 C 4.529993 6.852928 6.613902 11.495337 7.765801 32 H 6.746137 7.910357 6.992241 8.711793 7.040193 33 H 5.728380 7.641372 7.202070 11.199714 8.034462 34 H 2.513909 4.260566 3.235971 7.106137 3.817776 35 H 2.123405 4.279010 4.344524 9.821325 5.712742 36 H 3.505980 1.079795 2.212294 6.627531 2.942376 37 H 4.849394 2.754680 2.734982 4.593185 2.163964 38 H 6.886193 5.087991 4.658355 2.677266 3.413799 39 H 6.188751 5.895758 4.641138 2.680468 3.412931 40 H 3.777544 4.040348 2.689279 4.604620 2.152852 41 H 4.935969 7.197777 6.344066 9.831755 6.973333 42 H 7.667693 10.084052 9.667329 13.977049 10.656593 43 H 6.515292 8.766192 8.664374 13.630385 9.868648 44 H 3.388213 5.127577 4.984919 9.833707 6.089252 45 H 2.560102 3.909839 3.503053 8.071338 4.428565 46 H 2.772486 4.832944 4.217945 8.602808 5.111413 47 H 2.707156 4.530541 4.432313 9.474295 5.616882 48 H 3.445014 5.740414 5.429965 10.267863 6.549905 21 22 23 24 25 21 C 0.000000 22 C 1.387849 0.000000 23 C 2.418450 1.405417 0.000000 24 C 2.791979 2.428388 1.404360 0.000000 25 C 2.418064 2.793565 2.419361 1.388904 0.000000 26 C 8.053404 9.093365 9.050050 7.937467 6.727761 27 C 8.746898 9.654115 9.412509 8.188535 7.104852 28 C 10.133366 11.042597 10.780864 9.538511 8.477673 29 C 10.876619 11.885771 11.752799 10.567039 9.424783 30 C 10.335515 11.444053 11.473617 10.382008 9.151422 31 C 8.971711 10.103020 10.190183 9.147280 7.885319 32 H 7.824300 8.242401 7.933314 7.149166 6.671665 33 H 9.067806 10.011758 10.040719 9.114561 8.072725 34 H 5.147901 6.026829 5.858854 4.728800 3.550594 35 H 6.822041 8.091341 8.418714 7.551413 6.174599 36 H 2.940329 4.265239 5.291387 5.297161 4.296905 37 H 1.084985 2.135940 3.396084 3.876671 3.406037 38 H 2.150654 1.084559 2.158679 3.409956 3.878082 39 H 3.876538 3.410247 2.157871 1.084572 2.150715 40 H 3.398979 3.877077 3.402082 2.146303 1.083529 41 H 8.322475 9.114738 8.740188 7.463463 6.481901 42 H 11.955619 12.954081 12.793745 11.588915 10.468220 43 H 11.048289 12.209398 12.324310 11.280666 10.017387 44 H 7.055987 8.207025 8.516112 7.733379 6.502721 45 H 5.377484 6.470875 6.762293 6.032606 4.845315 46 H 6.473865 7.459152 7.335399 6.168866 4.938548 47 H 6.824241 7.978813 8.129034 7.151461 5.838189 48 H 7.862539 8.963305 8.960027 7.837182 6.554912 26 27 28 29 30 26 C 0.000000 27 C 1.398008 0.000000 28 C 2.413124 1.389586 0.000000 29 C 2.832463 2.435899 1.389671 0.000000 30 C 2.450538 2.795530 2.389650 1.394596 0.000000 31 C 1.398309 2.385167 2.727745 2.398770 1.387520 32 H 5.617389 5.563841 6.385128 7.175724 7.218014 33 H 3.041787 3.469328 3.851914 3.889275 3.501252 34 H 3.210590 3.628394 5.017566 5.901142 5.656696 35 H 2.761229 4.046123 5.003233 5.055910 4.097353 36 H 7.316266 8.353787 9.641908 10.053170 9.215776 37 H 8.356524 9.188938 10.559171 11.187233 10.522467 38 H 10.071283 10.676353 12.065272 12.877830 12.390283 39 H 8.158824 8.225880 9.525617 10.648676 10.605097 40 H 5.908851 6.171734 7.525394 8.523482 8.341774 41 H 2.150460 1.081448 2.148971 3.409424 3.876812 42 H 3.915784 3.409222 2.147432 1.083647 2.170204 43 H 3.415510 3.878816 3.388975 2.170865 1.083973 44 H 2.732670 3.972173 4.901054 4.952736 4.022929 45 H 3.465937 4.491293 5.710544 6.128276 5.423394 46 H 3.343318 3.696083 4.801536 5.513932 5.284505 47 H 4.029765 4.760972 5.692191 6.023644 5.463875 48 H 2.683910 3.213736 3.976224 4.305912 3.920783 31 32 33 34 35 31 C 0.000000 32 H 6.489632 0.000000 33 H 3.048639 4.167462 0.000000 34 H 4.450449 4.852714 4.840460 0.000000 35 H 2.822055 7.141826 4.807189 3.539552 0.000000 36 H 7.849132 8.713243 8.574184 5.297247 5.226156 37 H 9.138893 8.312770 9.272476 5.686672 6.839906 38 H 11.035497 9.007280 10.863224 7.052046 8.963433 39 H 9.444720 7.169700 9.363353 5.000425 8.085591 40 H 7.131479 6.297455 7.466595 2.756140 5.626690 41 H 3.373419 5.188242 4.013577 3.191369 4.534837 42 H 3.394554 7.949240 4.651477 6.953913 6.064778 43 H 2.135922 8.019647 4.053847 6.574202 4.563351 44 H 2.790977 5.177287 2.742686 3.623867 2.606732 45 H 4.101208 4.599084 3.821778 2.526130 3.061937 46 H 4.282411 7.317328 6.161385 2.699554 3.063320 47 H 4.465101 8.551710 6.812292 3.959919 2.527961 48 H 3.114566 7.833422 5.678443 3.791777 2.481087 36 37 38 39 40 36 H 0.000000 37 H 2.321239 0.000000 38 H 4.728221 2.462210 0.000000 39 H 6.311259 4.961178 4.304308 0.000000 40 H 4.765881 4.301686 4.961603 2.477448 0.000000 41 H 8.273455 8.875720 10.159066 7.396869 5.502947 42 H 11.117880 12.270814 13.950506 11.630574 9.547998 43 H 9.708870 11.150319 13.123107 11.557892 9.251440 44 H 6.018515 7.075258 9.016350 8.243749 6.059804 45 H 4.815418 5.492412 7.294722 6.598593 4.529341 46 H 5.846487 6.913311 8.486650 6.390339 4.053717 47 H 5.426518 7.016649 8.912397 7.563672 5.172180 48 H 6.740930 8.147310 9.955632 8.097157 5.711308 41 42 43 44 45 41 H 0.000000 42 H 4.290659 0.000000 43 H 4.960190 2.535916 0.000000 44 H 4.461206 5.949426 4.497376 0.000000 45 H 4.572669 7.183735 6.066755 1.775015 0.000000 46 H 3.534151 6.476961 6.118658 4.772884 4.395175 47 H 4.928375 6.945964 6.045041 4.953686 4.848997 48 H 3.564052 5.209654 4.622893 4.450759 4.752711 46 47 48 46 H 0.000000 47 H 1.778637 0.000000 48 H 1.773152 1.774387 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319449 0.0727152 0.0650532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0132207538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9545925380 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000513 -0.000244 0.000374 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157114 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002101 -0.000019275 0.000007457 2 9 0.000002360 0.000005796 0.000004436 3 9 -0.000001833 0.000001622 0.000002631 4 8 0.000015643 0.000033431 0.000040702 5 7 -0.000035767 0.000054184 0.000023336 6 7 0.000013769 -0.000022730 -0.000020157 7 7 -0.000002106 -0.000004148 -0.000003106 8 7 0.000002951 -0.000004446 -0.000003163 9 7 -0.015868840 0.009272620 -0.014472085 10 6 0.000001230 -0.000002568 -0.000000303 11 6 0.000002377 -0.000000896 -0.000004795 12 6 0.000010748 -0.000014985 -0.000014773 13 6 0.000002432 -0.000035555 -0.000003931 14 6 -0.000017038 0.000004225 0.000000055 15 6 -0.000005964 -0.000003592 0.000002120 16 6 0.000005636 0.000009530 0.000003988 17 6 -0.000015603 -0.000004811 -0.000001654 18 6 0.000020921 -0.000009777 0.000003060 19 6 0.015524949 -0.009067955 0.014159492 20 6 -0.000042248 0.000028860 -0.000040596 21 6 0.000029384 -0.000038369 0.000071907 22 6 -0.000235384 0.000099467 0.000091599 23 6 0.000444028 -0.000267172 0.000409528 24 6 0.000039732 0.000008917 -0.000269733 25 6 0.000082666 -0.000007091 0.000027718 26 6 0.000021112 0.000015839 0.000005413 27 6 -0.000005656 -0.000013228 -0.000004156 28 6 0.000000566 -0.000005528 -0.000003678 29 6 0.000007036 0.000013365 0.000005852 30 6 -0.000003620 -0.000007729 -0.000003426 31 6 0.000002495 0.000001164 -0.000000156 32 1 -0.000000673 0.000000615 0.000000548 33 1 -0.000003500 0.000007048 0.000005711 34 1 -0.000019134 -0.000034458 -0.000024060 35 1 0.000012101 0.000011951 -0.000013235 36 1 0.000002115 0.000019032 0.000007701 37 1 0.000001790 -0.000011793 0.000005735 38 1 0.000004508 0.000000334 -0.000010326 39 1 -0.000008238 0.000004325 0.000006676 40 1 0.000004447 -0.000009228 0.000002783 41 1 0.000005130 0.000008648 0.000003179 42 1 -0.000005022 -0.000009689 -0.000003967 43 1 0.000001000 0.000001061 0.000000404 44 1 -0.000013928 -0.000017998 -0.000002241 45 1 0.000022436 0.000012052 0.000007455 46 1 0.000004565 0.000004038 -0.000006261 47 1 0.000004723 -0.000005326 0.000005009 48 1 -0.000006196 0.000000220 0.000001309 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868840 RMS 0.002727953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393138 RMS 0.001451282 Search for a local minimum. Step number 141 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 43 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312099 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31656 0.00001 0.00000 0.00002 0.00002 3.31658 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58093 0.00000 0.00000 0.00000 0.00000 2.58093 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66330 0.00000 0.00000 0.00000 0.00000 2.66330 R6 1.84282 -0.00001 0.00000 -0.00001 -0.00001 1.84281 R7 2.57168 0.00000 0.00000 0.00000 0.00000 2.57168 R8 2.55915 0.00000 0.00000 0.00000 0.00000 2.55915 R9 2.73525 -0.00000 0.00000 -0.00001 -0.00001 2.73524 R10 2.50381 -0.00000 0.00000 -0.00000 -0.00000 2.50380 R11 2.57876 0.00000 0.00000 0.00000 0.00000 2.57876 R12 2.49804 -0.00000 0.00000 -0.00001 -0.00001 2.49804 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61737 -0.00000 0.00000 -0.00000 -0.00000 2.61737 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94981 0.00000 0.00000 0.00000 0.00000 2.94982 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97285 0.00000 0.00000 0.00001 0.00001 2.97286 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91128 0.00000 0.00000 0.00000 0.00000 2.91129 R24 2.84913 0.00000 0.00000 0.00000 0.00000 2.84913 R25 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59522 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78241 -0.00003 0.00000 -0.00007 -0.00007 2.78235 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65621 0.00007 0.00000 0.00015 0.00015 2.65636 R34 2.65548 0.00007 0.00000 0.00014 0.00014 2.65562 R35 2.62266 -0.00007 0.00000 -0.00015 -0.00015 2.62250 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R37 2.65585 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65386 0.00020 0.00000 0.00043 0.00043 2.65428 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R43 2.64185 0.00000 0.00000 0.00000 0.00000 2.64185 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86828 0.00000 0.00000 0.00000 0.00000 1.86828 A3 1.91208 0.00000 0.00000 0.00000 0.00000 1.91208 A4 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A5 2.26504 -0.00000 0.00000 -0.00000 -0.00000 2.26504 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78653 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.96722 -0.00001 0.00000 -0.00001 -0.00001 1.96720 A9 2.01418 -0.00000 0.00000 -0.00000 -0.00000 2.01418 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14792 0.00000 0.00000 0.00000 0.00000 2.14792 A12 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A13 2.14234 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21194 0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95459 A16 1.90948 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A17 1.85670 -0.00000 0.00000 -0.00000 -0.00000 1.85670 A18 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A19 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A20 1.90104 0.00000 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Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032686 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-5.644340D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.011977 7.923366 6.659537 2 9 0 -2.051748 10.790929 2.834260 3 9 0 2.376479 9.530072 -0.064815 4 8 0 1.080343 8.396907 4.427253 5 7 0 1.116755 11.145945 5.107137 6 7 0 2.110337 10.852255 5.989477 7 7 0 2.785931 12.453539 4.523704 8 7 0 -0.511691 7.354441 6.481614 9 7 0 3.780501 4.329407 12.020689 10 6 0 3.080889 11.664497 5.597300 11 6 0 1.546032 12.093506 4.240054 12 6 0 -0.121186 10.396042 5.121119 13 6 0 -0.070325 9.166035 4.161359 14 6 0 -1.365276 8.291975 4.345719 15 6 0 -1.340118 7.063268 3.416715 16 6 0 -1.495745 7.843543 5.779255 17 6 0 -2.217173 7.248253 8.039859 18 6 0 -0.890568 7.016839 7.770353 19 6 0 3.002261 4.784152 11.310921 20 6 0 0.108525 6.452916 8.693192 21 6 0 -0.127872 6.389285 10.077393 22 6 0 0.814112 5.842041 10.937099 23 6 0 2.027526 5.349304 10.426549 24 6 0 2.278337 5.418062 9.046248 25 6 0 1.327665 5.964051 8.193630 26 6 0 0.043664 9.656904 2.718623 27 6 0 1.171405 9.352120 1.950681 28 6 0 1.279090 9.839344 0.653775 29 6 0 0.298835 10.634603 0.072526 30 6 0 -0.831176 10.947018 0.827754 31 6 0 -0.935761 10.456524 2.121465 32 1 0 4.033764 11.694285 6.107185 33 1 0 0.928779 12.476346 3.439752 34 1 0 0.969484 8.015118 5.317708 35 1 0 -2.229687 8.912697 4.097857 36 1 0 -2.763222 7.040817 8.948024 37 1 0 -1.047867 6.788661 10.491266 38 1 0 0.624355 5.800164 12.004094 39 1 0 3.215642 5.041397 8.651466 40 1 0 1.519670 6.011482 7.128307 41 1 0 1.961453 8.747047 2.374049 42 1 0 0.425109 10.996200 -0.941176 43 1 0 -1.630467 11.562790 0.431578 44 1 0 -0.947058 11.054582 4.847603 45 1 0 -0.264006 10.057472 6.147564 46 1 0 -0.443324 6.472098 3.611717 47 1 0 -2.221390 6.437843 3.582421 48 1 0 -1.328669 7.376867 2.370097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876238 0.000000 3 F 8.765493 5.440918 0.000000 4 O 4.685554 4.251936 4.810686 0.000000 5 N 5.462727 3.915536 5.563006 2.832098 0.000000 6 N 5.938474 5.223228 6.202697 3.087097 1.360876 7 N 7.661591 5.387173 5.456081 4.401658 2.199168 8 N 2.570362 5.242558 7.478678 2.800305 4.349314 9 N 9.369965 12.655310 13.231689 9.027496 10.067667 10 C 7.228238 5.894189 6.091922 4.006037 2.089731 11 C 6.634712 4.076394 5.078655 3.730516 1.354246 12 C 4.103355 3.018730 5.820838 2.433447 1.447428 13 C 4.054434 2.885743 4.896930 1.409359 2.494734 14 C 2.863782 3.000087 5.914932 2.449227 3.858157 15 C 3.748436 3.839418 5.658557 2.942518 5.055889 16 C 1.755057 4.203477 7.210524 2.961479 4.264125 17 C 1.729965 6.298903 9.591355 5.024336 5.908295 18 C 2.560484 6.321163 8.853237 4.118908 5.307691 19 C 8.225637 11.553275 12.341910 8.008162 9.083748 20 C 4.004435 7.603434 9.555898 4.787668 5.991731 21 C 4.727918 8.691303 10.908744 6.116733 6.991306 22 C 6.104785 9.917693 11.708316 6.998308 7.887423 23 C 6.797997 10.192871 11.299085 6.795337 7.920019 24 C 6.321421 9.284726 9.996486 5.625285 7.048015 25 C 5.002485 7.965051 9.056403 4.490608 6.035143 26 C 5.279479 2.385400 3.633956 2.362565 3.012270 27 C 6.458742 3.638626 2.355015 2.655962 3.630979 28 C 7.625838 4.093228 1.347695 4.044658 4.643920 29 C 7.854998 3.629993 2.357001 4.957991 5.126185 30 C 6.921564 2.353769 3.618489 4.807636 4.706073 31 C 5.596575 1.365771 4.075423 3.690983 3.688138 32 H 8.010455 6.968611 6.747147 4.734719 3.132046 33 H 6.828338 3.477182 4.801912 4.199994 2.141373 34 H 4.202493 4.795882 5.765958 0.975173 3.141355 35 H 2.855338 2.270703 6.239051 3.366132 4.147857 36 H 2.465349 7.207471 10.669779 6.086818 6.830719 37 H 4.452800 8.698026 11.431200 6.624801 7.256746 38 H 6.804057 10.777528 12.753067 8.022439 8.740014 39 H 7.145401 9.728433 9.840019 5.801977 7.364313 40 H 4.940735 7.350984 8.053297 3.630283 5.532647 41 H 6.616560 4.527144 2.594886 2.261548 3.733363 42 H 8.889697 4.520053 2.593335 6.000474 6.089572 43 H 7.344484 2.558541 4.520394 5.773796 5.438919 44 H 4.165514 2.311580 6.123878 3.369019 2.082074 45 H 3.516798 3.835618 6.770817 2.743031 2.042979 46 H 4.241858 4.673731 5.551521 2.586804 5.149270 47 H 3.507199 4.420167 6.633597 3.931045 5.969439 48 H 4.640203 3.520527 4.928814 3.328019 5.260935 6 7 8 9 10 6 N 0.000000 7 N 2.273549 0.000000 8 N 4.399084 6.380323 0.000000 9 N 9.039497 11.099345 7.632502 0.000000 10 C 1.324956 1.364622 5.680249 9.775118 0.000000 11 C 2.218022 1.321904 5.631834 11.216611 2.093311 12 C 2.437596 3.611305 3.354814 9.981547 3.476925 13 C 3.307664 4.370031 2.976619 9.999544 4.270174 14 C 4.619184 5.880715 2.483873 10.054159 5.719155 15 C 5.734211 6.877843 3.188209 10.378974 6.743260 16 C 4.701104 6.415701 1.304182 8.896259 5.964761 17 C 5.993351 8.030529 2.312590 7.767803 7.317020 18 C 5.185303 7.322231 1.385053 6.863419 6.488093 19 C 8.120048 10.243662 6.502035 1.147266 8.943758 20 C 5.538187 7.782069 2.467487 5.391191 6.751302 21 C 6.452809 8.724040 3.742789 4.826476 7.628581 22 C 7.159707 9.419745 4.888400 3.501670 8.219046 23 C 7.069437 9.267627 5.102030 2.579610 8.019532 24 C 6.237190 8.379081 4.255722 3.505561 7.180341 25 C 5.418987 7.596601 2.871832 4.830615 6.504600 26 C 4.049505 4.312716 4.446331 11.352295 4.641330 27 C 4.409521 4.341191 5.229999 11.551627 4.721339 28 C 5.494240 4.907233 6.583719 12.877236 5.569210 29 C 6.191867 5.413609 7.245193 13.951203 6.270855 30 C 5.941789 5.386382 6.706326 13.796453 6.210281 31 C 4.939315 4.858993 5.367835 12.561024 5.447394 32 H 2.102960 2.154290 6.295682 9.448550 1.081130 33 H 3.245743 2.150462 6.128768 12.171171 3.153679 34 H 3.130842 4.861019 1.996259 8.149616 4.225420 35 H 5.116242 6.154294 3.325954 10.949894 6.166275 36 H 6.857963 8.925540 3.354241 7.720967 8.170643 37 H 6.837628 9.077480 4.084716 5.630293 8.048063 38 H 7.994210 10.241877 5.848433 3.482047 9.026183 39 H 6.486445 8.494876 4.894021 3.489650 7.294625 40 H 5.007885 7.063106 2.519559 5.645896 6.061185 41 H 4.186333 4.363354 4.992783 10.764857 4.489320 42 H 7.134050 6.128804 8.320926 14.957096 7.088826 43 H 6.737115 6.086337 7.454180 14.693805 6.992274 44 H 3.269936 3.999650 4.068241 10.910131 4.142270 45 H 2.508820 4.204779 2.734834 9.146713 3.751485 46 H 5.600063 6.858385 3.003250 9.651043 6.582068 47 H 6.636627 7.883392 3.488343 10.567523 7.713093 48 H 6.083174 6.880447 4.191960 11.336867 6.945704 11 12 13 14 15 11 C 0.000000 12 C 2.537179 0.000000 13 C 3.344979 1.560975 0.000000 14 C 4.789417 2.564391 1.573171 0.000000 15 C 5.857563 3.936772 2.566808 1.540586 0.000000 16 C 5.448278 2.972845 2.529505 1.507693 2.492919 17 C 7.216420 4.777110 4.830074 3.932144 4.709236 18 C 6.646245 4.362270 4.279799 3.685029 4.377033 19 C 10.273481 8.919803 8.930729 8.938358 9.293499 20 C 7.328923 5.325478 5.284932 4.945174 5.505661 21 C 8.331543 6.373287 6.535527 6.164696 6.803560 22 C 9.190589 7.445759 7.598803 7.361942 7.917593 23 C 9.164541 7.631128 7.630270 7.559558 7.963446 24 C 8.258167 6.778247 6.589815 6.605321 6.891412 25 C 7.297169 5.584088 5.335381 5.241906 5.580705 26 C 3.241743 2.519026 1.528213 2.548643 3.021445 27 C 3.591208 3.579420 2.542365 3.646212 3.700790 28 C 4.244279 4.714643 3.818038 4.797653 4.711761 29 C 4.588266 5.071649 4.360221 5.149500 5.159864 30 C 4.313855 4.386416 3.855349 4.439661 4.695238 31 C 3.650675 3.108877 2.564276 3.133219 3.654500 32 H 3.135979 4.463336 5.198252 6.620279 7.587065 33 H 1.080764 2.873515 3.532292 4.857203 5.869399 34 H 4.257581 2.626216 1.934671 2.544113 3.139116 35 H 4.939010 2.773654 2.175100 1.092675 2.162331 36 H 8.140290 5.734378 5.889008 4.969996 5.711489 37 H 8.599264 6.535320 6.831926 6.334702 7.085908 38 H 10.036731 8.309830 8.562719 8.295689 8.899307 39 H 8.484127 7.229799 6.926130 7.077466 7.228107 40 H 6.733032 5.093680 4.613249 4.611545 4.802140 41 H 3.854003 3.821383 2.738275 3.893803 3.850018 42 H 5.413473 6.116376 5.443420 6.202384 6.129861 43 H 4.987614 5.062710 4.699973 5.107745 5.407499 44 H 2.768389 1.091124 2.192305 2.838800 4.258230 45 H 3.325698 1.090237 2.185677 2.752529 4.192948 46 H 5.996047 4.216563 2.774623 2.168111 1.091671 47 H 6.827333 4.737699 3.522113 2.180221 1.093277 48 H 5.831581 4.259291 2.827220 2.177579 1.092651 16 17 18 19 20 16 C 0.000000 17 C 2.446459 0.000000 18 C 2.239230 1.373342 0.000000 19 C 7.758303 6.634315 5.716173 0.000000 20 C 3.605350 2.543280 1.472354 4.243936 0.000000 21 C 4.739191 3.042129 2.509574 3.727704 1.405683 22 C 5.995398 4.422682 3.783433 2.459038 2.430255 23 C 6.342871 5.226832 4.283845 1.432347 2.811593 24 C 5.549766 4.957018 3.771731 2.460620 2.429744 25 C 4.163333 3.773421 2.491603 3.730139 1.405295 26 C 3.876278 6.263269 5.776046 10.311382 6.779765 27 C 4.903823 7.279204 6.601050 10.575087 7.415966 28 C 6.160640 8.572739 7.957364 11.920531 8.801724 29 C 6.601309 9.015324 8.588331 12.955223 9.583245 30 C 5.881375 8.222914 7.978065 12.750410 9.107420 31 C 4.529976 6.852913 6.613880 11.494778 7.765758 32 H 6.746201 7.910541 6.992401 8.711648 7.040376 33 H 5.728391 7.641399 7.202107 11.199308 8.034498 34 H 2.513925 4.260631 3.236020 7.105627 3.817803 35 H 2.123408 4.279009 4.344508 9.820716 5.712693 36 H 3.505990 1.079797 2.212311 6.626962 2.942363 37 H 4.849373 2.754613 2.734991 4.592759 2.164033 38 H 6.886134 5.087868 4.658310 2.677164 3.413831 39 H 6.188602 5.895741 4.641087 2.680374 3.412961 40 H 3.777448 4.040362 2.689277 4.604203 2.152919 41 H 4.935987 7.197827 6.344111 9.831353 6.973374 42 H 7.667667 10.084035 9.667319 13.976593 10.656580 43 H 6.515259 8.766151 8.664338 13.629828 9.868595 44 H 3.388186 5.127557 4.984880 9.833102 6.089182 45 H 2.560140 3.909905 3.503066 8.070729 4.428524 46 H 2.772485 4.832950 4.217941 8.602266 5.111389 47 H 2.707145 4.530511 4.432279 9.473697 5.616823 48 H 3.445006 5.740400 5.429947 10.267301 6.549866 21 22 23 24 25 21 C 0.000000 22 C 1.387769 0.000000 23 C 2.418515 1.405640 0.000000 24 C 2.792199 2.428791 1.404587 0.000000 25 C 2.418259 2.793787 2.419431 1.388826 0.000000 26 C 8.053462 9.093411 9.050042 7.937279 6.727669 27 C 8.746997 9.654223 9.412536 8.188357 7.104777 28 C 10.133461 11.042707 10.780897 9.538336 8.477599 29 C 10.876680 11.885836 11.752810 10.566855 9.424695 30 C 10.335540 11.444064 11.473598 10.381815 9.151322 31 C 8.971728 10.103015 10.190152 9.147084 7.885214 32 H 7.824627 8.242754 7.933517 7.149168 6.671717 33 H 9.067916 10.011861 10.040783 9.114466 8.072699 34 H 5.148022 6.026936 5.858863 4.728616 3.550507 35 H 6.822030 8.091284 8.418669 7.551247 6.174515 36 H 2.940245 4.265068 5.291363 5.297198 4.296964 37 H 1.084981 2.135843 3.396172 3.876887 3.406210 38 H 2.150601 1.084546 2.158891 3.410353 3.878291 39 H 3.876745 3.410644 2.158088 1.084560 2.150665 40 H 3.399153 3.877295 3.402176 2.146212 1.083527 41 H 8.322610 9.114893 8.740239 7.463297 6.481843 42 H 11.955681 12.954153 12.793762 11.588733 10.468134 43 H 11.048289 12.209378 12.324276 11.280469 10.017280 44 H 7.055974 8.206964 8.516043 7.733185 6.502598 45 H 5.377516 6.470845 6.762224 6.032413 4.845194 46 H 6.473897 7.459178 7.335374 6.168677 4.938466 47 H 6.824209 7.978755 8.128978 7.151287 5.838109 48 H 7.862547 8.963299 8.959994 7.836990 6.554823 26 27 28 29 30 26 C 0.000000 27 C 1.398009 0.000000 28 C 2.413122 1.389586 0.000000 29 C 2.832461 2.435899 1.389671 0.000000 30 C 2.450535 2.795531 2.389651 1.394596 0.000000 31 C 1.398307 2.385168 2.727745 2.398768 1.387520 32 H 5.617310 5.563754 6.385038 7.175634 7.217925 33 H 3.041827 3.469436 3.852034 3.889351 3.501259 34 H 3.210583 3.628390 5.017562 5.901135 5.656686 35 H 2.761205 4.046095 5.003188 5.055855 4.097300 36 H 7.316281 8.353815 9.641920 10.053156 9.215747 37 H 8.356569 9.189020 10.559244 11.187270 10.522469 38 H 10.071327 10.676459 12.065380 12.877891 12.390289 39 H 8.158614 8.225678 9.525419 10.648471 10.604884 40 H 5.908723 6.171625 7.525289 8.523363 8.341640 41 H 2.150462 1.081448 2.148971 3.409424 3.876813 42 H 3.915781 3.409222 2.147433 1.083647 2.170204 43 H 3.415508 3.878817 3.388976 2.170865 1.083973 44 H 2.732689 3.972206 4.901095 4.952776 4.022957 45 H 3.465942 4.491298 5.710556 6.128291 5.423408 46 H 3.343316 3.696068 4.801508 5.513902 5.284485 47 H 4.029760 4.760950 5.692147 6.023594 5.463840 48 H 2.683903 3.213706 3.976174 4.305861 3.920753 31 32 33 34 35 31 C 0.000000 32 H 6.489545 0.000000 33 H 3.048618 4.167463 0.000000 34 H 4.450437 4.852768 4.840551 0.000000 35 H 2.822015 7.141810 4.807141 3.539545 0.000000 36 H 7.849113 8.713447 8.574201 5.297316 5.226157 37 H 9.138892 8.313140 9.272581 5.686792 6.839876 38 H 11.035489 9.007679 10.863335 7.052156 8.963370 39 H 9.444505 7.169632 9.363236 5.000219 8.085415 40 H 7.131339 6.297429 7.466529 2.755999 5.626575 41 H 3.373420 5.188158 4.013703 3.191371 4.534822 42 H 3.394553 7.949157 4.651563 6.953907 6.064716 43 H 2.135921 8.019558 4.053817 6.574191 4.563295 44 H 2.790990 5.177292 2.742667 3.623876 2.606708 45 H 4.101216 4.599088 3.821771 2.526137 3.061979 46 H 4.282405 7.317303 6.161431 2.699508 3.063323 47 H 4.465091 8.551699 6.812301 3.959885 2.527973 48 H 3.114560 7.833365 5.678461 3.791738 2.481081 36 37 38 39 40 36 H 0.000000 37 H 2.321125 0.000000 38 H 4.728051 2.462134 0.000000 39 H 6.311295 4.961382 4.304719 0.000000 40 H 4.765928 4.301831 4.961809 2.477378 0.000000 41 H 8.273508 8.875838 10.159219 7.396675 5.502859 42 H 11.117859 12.270851 13.950574 11.630372 9.547881 43 H 9.708823 11.150294 13.123080 11.557678 9.251300 44 H 6.018489 7.075251 9.016297 8.243534 6.059638 45 H 4.815482 5.492478 7.294711 6.598370 4.529171 46 H 5.846499 6.913312 8.486662 6.390150 4.053630 47 H 5.426496 7.016578 8.912321 7.563504 5.172099 48 H 6.740920 8.147283 9.955612 8.096961 5.711205 41 42 43 44 45 41 H 0.000000 42 H 4.290660 0.000000 43 H 4.960191 2.535916 0.000000 44 H 4.461236 5.949472 4.497399 0.000000 45 H 4.572668 7.183754 6.066770 1.775018 0.000000 46 H 3.534143 6.476921 6.118638 4.772873 4.395177 47 H 4.928363 6.945899 6.045005 4.953674 4.849023 48 H 3.564030 5.209591 4.622866 4.450759 4.752727 46 47 48 46 H 0.000000 47 H 1.778637 0.000000 48 H 1.773150 1.774387 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320863 0.0727675 0.0651040 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8850415556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8263990600 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000561 0.000228 -0.000345 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120119 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003660 -0.000003442 -0.000024922 2 9 0.000004950 0.000007373 -0.000000820 3 9 0.000005695 -0.000000052 -0.000003113 4 8 0.000019608 0.000041764 0.000027167 5 7 -0.000028484 0.000055813 0.000023202 6 7 0.000012216 -0.000017887 -0.000024463 7 7 0.000006131 0.000000096 -0.000002688 8 7 -0.000005219 0.000005984 0.000002068 9 7 0.027139433 -0.015853974 0.024748442 10 6 -0.000001344 -0.000001858 -0.000002687 11 6 -0.000001111 -0.000006610 -0.000000281 12 6 0.000004437 -0.000018736 -0.000012819 13 6 -0.000002111 -0.000043779 -0.000001412 14 6 -0.000015782 0.000000363 0.000002493 15 6 -0.000004155 0.000002167 -0.000000735 16 6 -0.000025566 0.000018565 0.000002452 17 6 0.000023072 -0.000016261 -0.000008979 18 6 -0.000037393 0.000005032 -0.000006654 19 6 -0.026548440 0.015515033 -0.024210875 20 6 0.000078107 -0.000035677 0.000069872 21 6 -0.000063145 0.000035416 -0.000128833 22 6 0.000402898 -0.000164836 -0.000155716 23 6 -0.000766565 0.000440925 -0.000701944 24 6 -0.000076920 -0.000035133 0.000459252 25 6 -0.000110727 0.000083898 -0.000037707 26 6 0.000024394 0.000016198 0.000008493 27 6 -0.000007110 -0.000011259 -0.000005522 28 6 -0.000007529 -0.000003296 0.000001298 29 6 0.000008455 0.000012330 0.000004986 30 6 -0.000004505 -0.000007247 -0.000003004 31 6 0.000000037 0.000001523 0.000001722 32 1 -0.000000378 0.000000730 0.000000546 33 1 -0.000003609 0.000006357 0.000005910 34 1 -0.000026807 -0.000043145 -0.000008503 35 1 0.000012385 0.000010203 -0.000012988 36 1 0.000006310 0.000017319 0.000003480 37 1 -0.000013272 -0.000001508 -0.000010988 38 1 -0.000007937 0.000001635 0.000017897 39 1 0.000015582 -0.000003305 -0.000010491 40 1 -0.000013377 -0.000000810 -0.000005897 41 1 0.000004084 0.000007973 0.000004598 42 1 -0.000004785 -0.000009253 -0.000004211 43 1 0.000000802 0.000001121 0.000000231 44 1 -0.000013247 -0.000017550 -0.000001494 45 1 0.000021019 0.000009277 0.000005138 46 1 0.000004484 0.000003757 -0.000005203 47 1 0.000005052 -0.000003790 0.000006729 48 1 -0.000005969 -0.000001442 -0.000003027 ------------------------------------------------------------------- Cartesian Forces: Max 0.027139433 RMS 0.004665081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004864 RMS 0.002481836 Search for a local minimum. Step number 142 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 44 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311984 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31658 -0.00002 0.00000 -0.00002 -0.00002 3.31656 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58093 -0.00000 0.00000 -0.00000 -0.00000 2.58093 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66330 -0.00000 0.00000 -0.00000 -0.00000 2.66330 R6 1.84281 0.00001 0.00000 0.00002 0.00002 1.84283 R7 2.57168 -0.00000 0.00000 -0.00000 -0.00000 2.57168 R8 2.55915 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R9 2.73524 0.00001 0.00000 0.00001 0.00001 2.73525 R10 2.50380 0.00000 0.00000 0.00000 0.00000 2.50380 R11 2.57876 -0.00000 0.00000 -0.00000 -0.00000 2.57876 R12 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61737 0.00000 0.00000 0.00000 0.00000 2.61738 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94982 -0.00000 0.00000 -0.00000 -0.00000 2.94981 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97286 -0.00000 0.00000 -0.00001 -0.00001 2.97286 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91129 -0.00000 0.00000 -0.00000 -0.00000 2.91128 R24 2.84913 -0.00000 0.00000 -0.00000 -0.00000 2.84913 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06486 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59522 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78235 0.00005 0.00000 0.00007 0.00007 2.78241 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65636 -0.00012 0.00000 -0.00014 -0.00014 2.65621 R34 2.65562 -0.00011 0.00000 -0.00014 -0.00014 2.65548 R35 2.62250 0.00012 0.00000 0.00015 0.00015 2.62265 R36 2.05032 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65585 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65428 -0.00034 0.00000 -0.00043 -0.00043 2.65385 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R43 2.64185 -0.00000 0.00000 -0.00000 -0.00000 2.64185 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86828 -0.00001 0.00000 -0.00001 -0.00001 1.86827 A3 1.91208 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A4 2.10176 0.00001 0.00000 0.00001 0.00001 2.10177 A5 2.26504 -0.00000 0.00000 -0.00001 -0.00001 2.26503 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A8 1.96720 0.00001 0.00000 0.00002 0.00002 1.96722 A9 2.01418 0.00000 0.00000 0.00000 0.00000 2.01418 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14792 -0.00000 0.00000 -0.00000 -0.00000 2.14792 A12 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14234 A14 2.21194 -0.00000 0.00000 -0.00000 -0.00000 2.21194 A15 1.95459 0.00000 0.00000 0.00000 0.00000 1.95459 A16 1.90947 -0.00000 0.00000 -0.00001 -0.00001 1.90947 A17 1.85670 0.00000 0.00000 0.00000 0.00000 1.85671 A18 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A19 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91605 A20 1.90105 0.00000 0.00000 0.00000 0.00000 1.90105 A21 1.91838 -0.00000 0.00000 -0.00000 -0.00000 1.91838 A22 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A23 1.86764 0.00000 0.00000 0.00000 0.00000 1.86764 A24 1.91657 -0.00000 0.00000 -0.00000 -0.00000 1.91657 A25 1.90687 0.00000 0.00000 0.00000 0.00000 1.90687 A26 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A27 1.93801 0.00000 0.00000 0.00000 0.00000 1.93801 A28 1.92614 -0.00001 0.00000 -0.00001 -0.00001 1.92613 A29 1.88492 0.00000 0.00000 0.00000 0.00000 1.88492 A30 1.91512 0.00000 0.00000 0.00000 0.00000 1.91512 A31 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90625 A32 1.89250 0.00000 0.00000 0.00001 0.00001 1.89251 A33 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92717 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90215 0.00000 0.00000 0.00000 0.00000 1.90215 A37 1.89433 -0.00000 0.00000 -0.00000 -0.00000 1.89433 A38 1.89422 0.00000 0.00000 0.00000 0.00000 1.89422 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13901 0.00001 0.00000 0.00001 0.00001 2.13903 A41 2.16314 -0.00001 0.00000 -0.00001 -0.00001 2.16313 A42 1.93155 0.00001 0.00000 0.00002 0.00002 1.93156 A43 2.11029 -0.00001 0.00000 -0.00001 -0.00001 2.11028 A44 2.24102 -0.00001 0.00000 -0.00001 -0.00001 2.24102 A45 1.98861 -0.00002 0.00000 -0.00002 -0.00002 1.98858 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21057 0.00001 0.00000 0.00001 0.00001 2.21058 A48 2.11814 0.00003 0.00000 0.00004 0.00004 2.11818 A49 2.09337 0.00004 0.00000 0.00005 0.00005 2.09342 A50 2.07168 -0.00007 0.00000 -0.00009 -0.00009 2.07159 A51 2.11031 -0.00002 0.00000 -0.00003 -0.00003 2.11028 A52 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A53 2.07648 0.00003 0.00000 0.00003 0.00003 2.07651 A54 2.09344 0.00007 0.00000 0.00009 0.00009 2.09353 A55 2.10125 -0.00004 0.00000 -0.00005 -0.00005 2.10120 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09613 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09966 0.00001 0.00000 0.00001 0.00001 2.09967 A59 2.08739 -0.00002 0.00000 -0.00002 -0.00002 2.08737 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09484 A61 2.08866 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09976 -0.00004 0.00000 -0.00005 -0.00005 2.09972 A63 2.10873 -0.00002 0.00000 -0.00003 -0.00003 2.10870 A64 2.08061 -0.00000 0.00000 -0.00000 -0.00000 2.08061 A65 2.09383 0.00002 0.00000 0.00003 0.00003 2.09386 A66 2.10451 -0.00000 0.00000 -0.00001 -0.00001 2.10450 A67 2.13484 0.00001 0.00000 0.00001 0.00001 2.13485 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A82 2.05065 -0.00000 0.00000 -0.00000 -0.00000 2.05065 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13965 0.00000 0.00000 0.00001 0.00001 3.13966 A85 3.14457 -0.00001 0.00000 -0.00001 -0.00001 3.14456 D1 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D2 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D3 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D4 -3.10890 -0.00001 0.00000 -0.00001 -0.00001 -3.10891 D5 1.16302 0.00003 0.00000 0.00004 0.00004 1.16305 D6 -0.95259 0.00003 0.00000 0.00004 0.00004 -0.95255 D7 -3.05142 0.00003 0.00000 0.00004 0.00004 -3.05139 D8 0.01087 0.00000 0.00000 0.00000 0.00000 0.01087 D9 3.06219 -0.00001 0.00000 -0.00001 -0.00001 3.06218 D10 -0.01324 -0.00000 0.00000 -0.00000 -0.00000 -0.01324 D11 3.12851 0.00000 0.00000 0.00000 0.00000 3.12851 D12 -3.05351 0.00001 0.00000 0.00002 0.00002 -3.05349 D13 0.08824 0.00001 0.00000 0.00002 0.00002 0.08826 D14 -1.58981 0.00002 0.00000 0.00003 0.00003 -1.58978 D15 2.55453 0.00003 0.00000 0.00003 0.00003 2.55456 D16 0.50359 0.00002 0.00000 0.00003 0.00003 0.50362 D17 1.44103 0.00001 0.00000 0.00001 0.00001 1.44104 D18 -0.69782 0.00001 0.00000 0.00001 0.00001 -0.69781 D19 -2.74876 0.00001 0.00000 0.00001 0.00001 -2.74875 D20 -0.00546 -0.00000 0.00000 -0.00000 -0.00000 -0.00546 D21 3.12879 -0.00000 0.00000 -0.00000 -0.00000 3.12879 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13623 -0.00000 0.00000 -0.00000 -0.00000 -3.13623 D24 0.00909 0.00000 0.00000 0.00000 0.00000 0.00909 D25 -3.13266 -0.00000 0.00000 -0.00000 -0.00000 -3.13266 D26 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D27 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D28 0.01296 -0.00000 0.00000 -0.00000 -0.00000 0.01296 D29 -3.13915 0.00000 0.00000 0.00000 0.00000 -3.13915 D30 0.90096 0.00002 0.00000 0.00003 0.00003 0.90099 D31 3.02155 0.00002 0.00000 0.00003 0.00003 3.02157 D32 -1.14344 0.00002 0.00000 0.00003 0.00003 -1.14342 D33 3.03140 0.00002 0.00000 0.00002 0.00002 3.03143 D34 -1.13120 0.00002 0.00000 0.00002 0.00002 -1.13118 D35 0.98700 0.00002 0.00000 0.00002 0.00002 0.98702 D36 -1.15738 0.00002 0.00000 0.00003 0.00003 -1.15736 D37 0.96320 0.00002 0.00000 0.00002 0.00002 0.96322 D38 3.08140 0.00002 0.00000 0.00002 0.00002 3.08142 D39 -1.01848 0.00000 0.00000 0.00000 0.00000 -1.01848 D40 1.10916 0.00000 0.00000 0.00000 0.00000 1.10916 D41 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D42 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D43 -1.00752 0.00000 0.00000 0.00000 0.00000 -1.00751 D44 1.05843 0.00000 0.00000 0.00001 0.00001 1.05844 D45 1.04309 0.00000 0.00000 0.00000 0.00000 1.04310 D46 -3.11245 0.00000 0.00000 0.00000 0.00000 -3.11244 D47 -1.04650 0.00000 0.00000 0.00001 0.00001 -1.04649 D48 -0.03547 0.00001 0.00000 0.00001 0.00001 -0.03546 D49 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D50 2.04073 0.00001 0.00000 0.00001 0.00001 2.04074 D51 -1.06413 0.00000 0.00000 0.00000 0.00000 -1.06413 D52 -2.13175 0.00001 0.00000 0.00001 0.00001 -2.13174 D53 1.04658 0.00000 0.00000 0.00000 0.00000 1.04658 D54 0.99875 -0.00001 0.00000 -0.00001 -0.00001 0.99874 D55 3.09770 -0.00001 0.00000 -0.00001 -0.00001 3.09770 D56 -1.08863 -0.00001 0.00000 -0.00001 -0.00001 -1.08863 D57 -1.13531 -0.00000 0.00000 -0.00000 -0.00000 -1.13531 D58 0.96365 -0.00000 0.00000 -0.00000 -0.00000 0.96364 D59 3.06050 -0.00000 0.00000 -0.00000 -0.00000 3.06050 D60 3.07556 -0.00001 0.00000 -0.00001 -0.00001 3.07556 D61 -1.10866 -0.00001 0.00000 -0.00001 -0.00001 -1.10867 D62 0.98819 -0.00001 0.00000 -0.00001 -0.00001 0.98818 D63 2.35380 0.00001 0.00000 0.00001 0.00001 2.35382 D64 -0.79649 0.00001 0.00000 0.00001 0.00001 -0.79648 D65 -1.78828 0.00001 0.00000 0.00001 0.00001 -1.78826 D66 1.34461 0.00001 0.00000 0.00001 0.00001 1.34462 D67 0.29250 0.00001 0.00000 0.00001 0.00001 0.29251 D68 -2.85779 0.00001 0.00000 0.00001 0.00001 -2.85778 D69 -0.01304 0.00000 0.00000 0.00000 0.00000 -0.01304 D70 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D71 3.10105 0.00001 0.00000 0.00002 0.00002 3.10106 D72 -0.02913 0.00001 0.00000 0.00001 0.00001 -0.02911 D73 2.87573 0.00002 0.00000 0.00002 0.00002 2.87575 D74 -0.26634 0.00001 0.00000 0.00002 0.00002 -0.26632 D75 -0.27784 0.00002 0.00000 0.00002 0.00002 -0.27782 D76 2.86328 0.00002 0.00000 0.00002 0.00002 2.86330 D77 3.12879 0.00000 0.00000 0.00000 0.00000 3.12879 D78 -0.03426 0.00000 0.00000 0.00000 0.00000 -0.03425 D79 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01233 D80 3.10781 0.00000 0.00000 0.00001 0.00001 3.10781 D81 -3.13208 0.00000 0.00000 0.00000 0.00000 -3.13208 D82 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D83 0.00905 -0.00000 0.00000 -0.00000 -0.00000 0.00905 D84 -3.13872 -0.00000 0.00000 -0.00001 -0.00001 -3.13872 D85 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D86 3.13807 -0.00000 0.00000 -0.00000 -0.00000 3.13807 D87 -3.11375 -0.00000 0.00000 -0.00000 -0.00000 -3.11376 D88 0.01769 -0.00000 0.00000 -0.00000 -0.00000 0.01768 D89 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D90 0.00253 -0.00000 0.00000 -0.00000 -0.00000 0.00253 D91 0.00976 -0.00000 0.00000 -0.00000 -0.00000 0.00976 D92 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D93 3.13867 0.00000 0.00000 0.00001 0.00001 3.13868 D94 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00087 D95 -0.00577 0.00000 0.00000 0.00000 0.00000 -0.00576 D96 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13548 0.00000 0.00000 0.00000 0.00000 -3.13548 D99 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D100 0.00406 0.00000 0.00000 0.00001 0.00001 0.00407 D101 -3.10771 -0.00001 0.00000 -0.00001 -0.00001 -3.10773 D102 0.02155 -0.00001 0.00000 -0.00001 -0.00001 0.02154 D103 -0.00098 -0.00000 0.00000 -0.00001 -0.00001 -0.00099 D104 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D105 -0.02668 0.00001 0.00000 0.00001 0.00001 -0.02666 D106 3.10506 0.00001 0.00000 0.00001 0.00001 3.10507 D107 -3.13276 0.00000 0.00000 0.00001 0.00001 -3.13275 D108 -0.00102 0.00000 0.00000 0.00001 0.00001 -0.00101 D109 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D110 0.00236 0.00000 0.00000 0.00000 0.00000 0.00236 D111 0.01280 0.00000 0.00000 0.00000 0.00000 0.01281 D112 -3.12683 0.00000 0.00000 0.00000 0.00000 -3.12683 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14130 D114 -0.00187 0.00000 0.00000 0.00001 0.00001 -0.00186 D115 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D116 3.13777 0.00001 0.00000 0.00001 0.00001 3.13778 D117 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D118 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D119 -3.13973 -0.00001 0.00000 -0.00001 -0.00001 -3.13974 D120 0.00193 -0.00001 0.00000 -0.00001 -0.00001 0.00192 D121 3.13360 -0.00000 0.00000 -0.00000 -0.00000 3.13360 D122 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032635 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.392267D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012530 7.923804 6.658917 2 9 0 -2.051797 10.791348 2.833693 3 9 0 2.376570 9.530103 -0.065003 4 8 0 1.079978 8.397073 4.426963 5 7 0 1.116519 11.146132 5.106828 6 7 0 2.110047 10.852373 5.989202 7 7 0 2.785798 12.453638 4.523482 8 7 0 -0.512268 7.354743 6.481186 9 7 0 3.797771 4.318777 12.037305 10 6 0 3.080663 11.664564 5.597078 11 6 0 1.545889 12.093678 4.239777 12 6 0 -0.121466 10.396291 5.120731 13 6 0 -0.070611 9.166283 4.160973 14 6 0 -1.365636 8.292316 4.345224 15 6 0 -1.340486 7.063605 3.416223 16 6 0 -1.496249 7.843900 5.778751 17 6 0 -2.217844 7.248643 8.039302 18 6 0 -0.891239 7.017156 7.769904 19 6 0 3.001647 4.784041 11.311118 20 6 0 0.107786 6.453169 8.692834 21 6 0 -0.128652 6.389507 10.076949 22 6 0 0.813362 5.842167 10.936690 23 6 0 2.026609 5.349463 10.426324 24 6 0 2.277474 5.418222 9.046264 25 6 0 1.326901 5.964272 8.193449 26 6 0 0.043533 9.657147 2.718246 27 6 0 1.171313 9.352270 1.950399 28 6 0 1.279143 9.839470 0.653496 29 6 0 0.298999 10.634798 0.072157 30 6 0 -0.831049 10.947312 0.827290 31 6 0 -0.935779 10.456842 2.120999 32 1 0 4.033518 11.694288 6.107004 33 1 0 0.928691 12.476565 3.439454 34 1 0 0.968992 8.015263 5.317402 35 1 0 -2.229983 8.913096 4.097285 36 1 0 -2.763965 7.041248 8.947430 37 1 0 -1.048655 6.788899 10.490799 38 1 0 0.623543 5.800272 12.003686 39 1 0 3.214814 5.041514 8.651573 40 1 0 1.519032 6.011684 7.128145 41 1 0 1.961279 8.747141 2.373840 42 1 0 0.425382 10.996369 -0.941541 43 1 0 -1.630258 11.563143 0.431041 44 1 0 -0.947283 11.054878 4.847161 45 1 0 -0.264371 10.057724 6.147165 46 1 0 -0.443746 6.472378 3.611296 47 1 0 -2.221812 6.438240 3.581864 48 1 0 -1.328934 7.377198 2.369602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876285 0.000000 3 F 8.765483 5.440921 0.000000 4 O 4.685534 4.251951 4.810683 0.000000 5 N 5.462730 3.915513 5.563014 2.832116 0.000000 6 N 5.938504 5.223209 6.202648 3.087091 1.360874 7 N 7.661598 5.387107 5.456072 4.401688 2.199172 8 N 2.570355 5.242576 7.478647 2.800273 4.349303 9 N 9.396992 12.681407 13.253060 9.051861 10.091253 10 C 7.228263 5.894145 6.091866 4.006046 2.089732 11 C 6.634702 4.076331 5.078689 3.730550 1.354245 12 C 4.103347 3.018740 5.820851 2.433445 1.447433 13 C 4.054426 2.885760 4.896931 1.409358 2.494739 14 C 2.863780 3.000118 5.914924 2.449221 3.858160 15 C 3.748432 3.839450 5.658538 2.942512 5.055892 16 C 1.755045 4.203504 7.210511 2.961466 4.264126 17 C 1.729980 6.298944 9.591322 5.024292 5.908282 18 C 2.560504 6.321203 8.853206 4.118874 5.307684 19 C 8.226263 11.553864 12.342284 8.008645 9.084224 20 C 4.004491 7.603494 9.555868 4.787648 5.991734 21 C 4.727976 8.691343 10.908651 6.116653 6.991283 22 C 6.104916 9.917766 11.708192 6.998226 7.887410 23 C 6.798051 10.192917 11.299034 6.795319 7.920017 24 C 6.321512 9.284886 9.996629 5.625432 7.048115 25 C 5.002521 7.965127 9.056434 4.490647 6.035161 26 C 5.279478 2.385404 3.633962 2.362567 3.012259 27 C 6.458731 3.638626 2.355019 2.655958 3.630976 28 C 7.625833 4.093226 1.347699 4.044655 4.643919 29 C 7.855006 3.629990 2.357003 4.957991 5.126179 30 C 6.921585 2.353764 3.618492 4.807639 4.706059 31 C 5.596595 1.365769 4.075427 3.690989 3.688120 32 H 8.010490 6.968567 6.747063 4.734719 3.132046 33 H 6.828308 3.477098 4.802001 4.200038 2.141371 34 H 4.202445 4.795897 5.765961 0.975181 3.141408 35 H 2.855353 2.270737 6.239044 3.366127 4.147855 36 H 2.465356 7.207511 10.669744 6.086771 6.830699 37 H 4.452879 8.698112 11.431156 6.624757 7.256762 38 H 6.804188 10.777619 12.752961 8.022371 8.740017 39 H 7.145494 9.728592 9.840162 5.802122 7.364402 40 H 4.940793 7.351077 8.053324 3.630321 5.532657 41 H 6.616536 4.527144 2.594890 2.261538 3.733363 42 H 8.889705 4.520049 2.593336 6.000473 6.089570 43 H 7.344515 2.558535 4.520396 5.773801 5.438903 44 H 4.165492 2.311591 6.123911 3.369018 2.082074 45 H 3.516800 3.835647 6.770819 2.743015 2.042985 46 H 4.241849 4.673757 5.551491 2.586794 5.149274 47 H 3.507191 4.420205 6.633579 3.931035 5.969440 48 H 4.640204 3.520559 4.928799 3.328023 5.260942 6 7 8 9 10 6 N 0.000000 7 N 2.273549 0.000000 8 N 4.399091 6.380327 0.000000 9 N 9.061778 11.120143 7.659242 0.000000 10 C 1.324956 1.364621 5.680260 9.795476 0.000000 11 C 2.218018 1.321906 5.631823 11.239284 2.093308 12 C 2.437602 3.611311 3.354784 10.006777 3.476931 13 C 3.307657 4.370033 2.976596 10.024934 4.270168 14 C 4.619192 5.880713 2.483871 10.080570 5.719158 15 C 5.734210 6.877841 3.188213 10.404750 6.743256 16 C 4.701125 6.415708 1.304189 8.923152 5.964780 17 C 5.993365 8.030529 2.312568 7.794598 7.317034 18 C 5.185317 7.322240 1.385055 6.890484 6.488110 19 C 8.120492 10.244087 6.502642 1.173725 8.944165 20 C 5.538201 7.782086 2.467527 5.418220 6.751321 21 C 6.452799 8.724030 3.742774 4.852598 7.628576 22 C 7.159692 9.419729 4.888425 3.526864 8.219028 23 C 7.069443 9.267643 5.102074 2.606643 8.019548 24 C 6.237280 8.379202 4.255867 3.530780 7.180445 25 C 5.419000 7.596639 2.871898 4.856756 6.504626 26 C 4.049470 4.312686 4.446312 11.377054 4.641288 27 C 4.409475 4.341175 5.229970 11.574973 4.721291 28 C 5.494191 4.907207 6.583692 12.900103 5.569151 29 C 6.191822 5.413561 7.245175 13.974916 6.270791 30 C 5.941751 5.386320 6.706319 13.821284 6.210219 31 C 4.939282 4.858936 5.367831 12.586321 5.447341 32 H 2.102960 2.154288 6.295700 9.466901 1.081130 33 H 3.245739 2.150463 6.128748 12.194432 3.153676 34 H 3.130897 4.861097 1.996199 8.174539 4.225490 35 H 5.116250 6.154279 3.325957 10.976589 6.166273 36 H 6.857972 8.925534 3.354218 7.746970 8.170653 37 H 6.837660 9.077509 4.084714 5.655177 8.048098 38 H 7.994213 10.241879 5.848458 3.503095 9.026183 39 H 6.486510 8.494985 4.894155 3.510751 7.294705 40 H 5.007870 7.063125 2.519632 5.670840 6.061180 41 H 4.186284 4.363360 4.992744 10.787292 4.489280 42 H 7.134006 6.128758 8.320907 14.980443 7.088762 43 H 6.737079 6.086264 7.454179 14.719025 6.992210 44 H 3.269944 3.999649 4.068202 10.935664 4.142275 45 H 2.508841 4.204793 2.734800 9.172255 3.751504 46 H 5.600059 6.858390 3.003253 9.676057 6.582066 47 H 6.636630 7.883389 3.488350 10.593488 7.713092 48 H 6.083168 6.880441 4.191965 11.362285 6.945693 11 12 13 14 15 11 C 0.000000 12 C 2.537179 0.000000 13 C 3.344985 1.560975 0.000000 14 C 4.789411 2.564387 1.573168 0.000000 15 C 5.857562 3.936769 2.566805 1.540585 0.000000 16 C 5.448271 2.972830 2.529495 1.507692 2.492922 17 C 7.216401 4.777085 4.830050 3.932140 4.709230 18 C 6.646237 4.362250 4.279785 3.685040 4.377045 19 C 10.273943 8.920318 8.931259 8.938951 9.294079 20 C 7.328929 5.325475 5.284938 4.945214 5.505701 21 C 8.331521 6.373262 6.535490 6.164697 6.803545 22 C 9.190573 7.445759 7.598782 7.361976 7.917600 23 C 9.164546 7.631121 7.630273 7.559596 7.963487 24 C 8.258284 6.778340 6.589957 6.605486 6.891610 25 C 7.297199 5.584099 5.335427 5.241983 5.580804 26 C 3.241730 2.519027 1.528214 2.548642 3.021446 27 C 3.591222 3.579422 2.542362 3.646204 3.700779 28 C 4.244292 4.714652 3.818038 4.797645 4.711746 29 C 4.588258 5.071664 4.360225 5.149498 5.159855 30 C 4.313821 4.386430 3.855357 4.439668 4.695240 31 C 3.650634 3.108885 2.564284 3.133230 3.654510 32 H 3.135977 4.463342 5.198242 6.620284 7.587058 33 H 1.080764 2.873511 3.532303 4.857190 5.869398 34 H 4.257647 2.626228 1.934670 2.544087 3.139080 35 H 4.938989 2.773654 2.175097 1.092675 2.162329 36 H 8.140263 5.734347 5.888981 4.969989 5.711483 37 H 8.599280 6.535333 6.831927 6.334732 7.085919 38 H 10.036731 8.309843 8.562712 8.295732 8.899323 39 H 8.484237 7.229885 6.926270 7.077632 7.228312 40 H 6.733056 5.093694 4.613304 4.611642 4.802265 41 H 3.854034 3.821378 2.738266 3.893788 3.850001 42 H 5.413472 6.116394 5.443425 6.202381 6.129847 43 H 4.987569 5.062726 4.699982 5.107755 5.407506 44 H 2.768380 1.091123 2.192304 2.838787 4.258221 45 H 3.325700 1.090236 2.185673 2.752534 4.192948 46 H 5.996054 4.216557 2.774617 2.168111 1.091671 47 H 6.827327 4.737692 3.522109 2.180218 1.093277 48 H 5.831581 4.259297 2.827226 2.177583 1.092652 16 17 18 19 20 16 C 0.000000 17 C 2.446451 0.000000 18 C 2.239249 1.373332 0.000000 19 C 7.758924 6.634917 5.716779 0.000000 20 C 3.605404 2.543311 1.472389 4.244507 0.000000 21 C 4.739208 3.042177 2.509569 3.728199 1.405607 22 C 5.995463 4.422809 3.783490 2.459354 2.430237 23 C 6.342924 5.226866 4.283876 1.432921 2.811590 24 C 5.549914 4.957045 3.771793 2.460930 2.429728 25 C 4.163406 3.773405 2.491606 3.730627 1.405221 26 C 3.876272 6.263254 5.776037 10.311889 6.779771 27 C 4.903809 7.279174 6.601024 10.575533 7.415949 28 C 6.160628 8.572715 7.957342 11.920960 8.801708 29 C 6.601305 9.015317 8.588324 12.955690 9.583248 30 C 5.881379 8.222923 7.978073 12.750926 9.107442 31 C 4.529982 6.852922 6.613891 11.495316 7.765786 32 H 6.746226 7.910567 6.992427 8.712008 7.040399 33 H 5.728370 7.641364 7.202089 11.199784 8.034499 34 H 2.513886 4.260559 3.235961 7.106132 3.817767 35 H 2.123410 4.279024 4.344532 9.821326 5.712746 36 H 3.505978 1.079795 2.212295 6.627540 2.942381 37 H 4.849409 2.754669 2.734986 4.593183 2.163966 38 H 6.886201 5.087986 4.658356 2.677267 3.413800 39 H 6.188747 5.895766 4.641139 2.680469 3.412931 40 H 3.777540 4.040361 2.689281 4.604619 2.152853 41 H 4.935966 7.197779 6.344069 9.831758 6.973337 42 H 7.667662 10.084028 9.667311 13.977046 10.656580 43 H 6.515269 8.766174 8.664356 13.630365 9.868629 44 H 3.388156 5.127525 4.984854 9.833625 6.089178 45 H 2.560131 3.909882 3.503042 8.071247 4.428515 46 H 2.772489 4.832933 4.217944 8.602818 5.111416 47 H 2.707144 4.530510 4.432296 9.474295 5.616872 48 H 3.445011 5.740399 5.429960 10.267867 6.549904 21 22 23 24 25 21 C 0.000000 22 C 1.387849 0.000000 23 C 2.418450 1.405418 0.000000 24 C 2.791979 2.428387 1.404360 0.000000 25 C 2.418063 2.793564 2.419361 1.388904 0.000000 26 C 8.053424 9.093379 9.050038 7.937430 6.727720 27 C 8.746925 9.654138 9.412507 8.188506 7.104817 28 C 10.133391 11.042621 10.780864 9.538483 8.477638 29 C 10.876637 11.885788 11.752794 10.567007 9.424743 30 C 10.335528 11.444062 11.473603 10.381970 9.151379 31 C 8.971723 10.103026 10.190166 9.147240 7.885275 32 H 7.824630 8.242730 7.933538 7.149262 6.671741 33 H 9.067888 10.011847 10.040785 9.114590 8.072732 34 H 5.147930 6.026853 5.858850 4.728759 3.550537 35 H 6.822058 8.091354 8.418716 7.551405 6.174589 36 H 2.940315 4.265233 5.291395 5.297177 4.296923 37 H 1.084985 2.135937 3.396083 3.876670 3.406038 38 H 2.150654 1.084559 2.158679 3.409955 3.878081 39 H 3.876538 3.410246 2.157871 1.084572 2.150715 40 H 3.398978 3.877076 3.402080 2.146302 1.083529 41 H 8.322508 9.114767 8.740193 7.463439 6.481871 42 H 11.955637 12.954100 12.793742 11.588884 10.468180 43 H 11.048297 12.209403 12.324292 11.280625 10.017342 44 H 7.055957 8.206984 8.516035 7.733267 6.502601 45 H 5.377494 6.470857 6.762213 6.032474 4.845182 46 H 6.473856 7.459147 7.335407 6.168886 4.938571 47 H 6.824208 7.978787 8.129031 7.151481 5.838212 48 H 7.862532 8.963300 8.960030 7.837192 6.554923 26 27 28 29 30 26 C 0.000000 27 C 1.398008 0.000000 28 C 2.413124 1.389586 0.000000 29 C 2.832463 2.435899 1.389671 0.000000 30 C 2.450537 2.795530 2.389650 1.394596 0.000000 31 C 1.398309 2.385167 2.727745 2.398769 1.387520 32 H 5.617260 5.563689 6.384958 7.175551 7.217851 33 H 3.041836 3.469492 3.852097 3.889384 3.501243 34 H 3.210587 3.628393 5.017564 5.901140 5.656692 35 H 2.761202 4.046086 5.003181 5.055854 4.097307 36 H 7.316263 8.353782 9.641894 10.053149 9.215757 37 H 8.356572 9.188991 10.559222 11.187279 10.522507 38 H 10.071311 10.676391 12.065312 12.877863 12.390306 39 H 8.158766 8.225828 9.525568 10.648623 10.605039 40 H 5.908783 6.171668 7.525329 8.523417 8.341707 41 H 2.150460 1.081448 2.148971 3.409424 3.876811 42 H 3.915784 3.409222 2.147432 1.083647 2.170204 43 H 3.415509 3.878816 3.388975 2.170865 1.083973 44 H 2.732700 3.972222 4.901124 4.952812 4.022989 45 H 3.465942 4.491291 5.710558 6.128304 5.423427 46 H 3.343312 3.696049 4.801484 5.513884 5.284481 47 H 4.029762 4.760940 5.692135 6.023589 5.463848 48 H 2.683912 3.213701 3.976163 4.305854 3.920756 31 32 33 34 35 31 C 0.000000 32 H 6.489486 0.000000 33 H 3.048583 4.167461 0.000000 34 H 4.450445 4.852836 4.840613 0.000000 35 H 2.822025 7.141810 4.807107 3.539524 0.000000 36 H 7.849121 8.713471 8.574157 5.297242 5.226170 37 H 9.138933 8.313182 9.272589 5.686730 6.839939 38 H 11.035517 9.007675 10.863336 7.052086 8.963452 39 H 9.444660 7.169694 9.363361 5.000359 8.085574 40 H 7.131413 6.297409 7.466568 2.756023 5.626671 41 H 3.373419 5.188098 4.013773 3.191369 4.534808 42 H 3.394554 7.949071 4.651604 6.953911 6.064714 43 H 2.135922 8.019484 4.053777 6.574198 4.563306 44 H 2.791011 5.177300 2.742647 3.623878 2.606696 45 H 4.101231 4.599110 3.821765 2.526131 3.061995 46 H 4.282410 7.317295 6.161443 2.699467 3.063321 47 H 4.465106 8.551697 6.812292 3.959839 2.527971 48 H 3.114575 7.833348 5.678468 3.791717 2.481080 36 37 38 39 40 36 H 0.000000 37 H 2.321197 0.000000 38 H 4.728206 2.462206 0.000000 39 H 6.311281 4.961177 4.304308 0.000000 40 H 4.765906 4.301688 4.961602 2.477445 0.000000 41 H 8.273457 8.875778 10.159110 7.396820 5.502883 42 H 11.117853 12.270859 13.950541 11.630523 9.547931 43 H 9.708847 11.150354 13.123126 11.557833 9.251375 44 H 6.018452 7.075274 9.016331 8.243612 6.059653 45 H 4.815452 5.492493 7.294734 6.598421 4.529160 46 H 5.846482 6.913295 8.486639 6.390369 4.053760 47 H 5.426495 7.016597 8.912359 7.563709 5.172231 48 H 6.740919 8.147299 9.955623 8.097173 5.711329 41 42 43 44 45 41 H 0.000000 42 H 4.290660 0.000000 43 H 4.960189 2.535916 0.000000 44 H 4.461244 5.949513 4.497433 0.000000 45 H 4.572650 7.183771 6.066795 1.775019 0.000000 46 H 3.534119 6.476898 6.118638 4.772863 4.395169 47 H 4.928346 6.945889 6.045019 4.953659 4.849021 48 H 3.564024 5.209577 4.622873 4.450762 4.752735 46 47 48 46 H 0.000000 47 H 1.778637 0.000000 48 H 1.773150 1.774388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319449 0.0727151 0.0650530 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0131818050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9545534460 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000513 -0.000244 0.000373 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157118 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002023 -0.000018780 0.000007616 2 9 0.000002064 0.000005240 0.000004207 3 9 -0.000001822 0.000001644 0.000002642 4 8 0.000014538 0.000031630 0.000040027 5 7 -0.000034729 0.000052385 0.000022049 6 7 0.000013451 -0.000022241 -0.000019647 7 7 -0.000002163 -0.000004042 -0.000002989 8 7 0.000002700 -0.000005324 -0.000003406 9 7 -0.015868879 0.009272417 -0.014472189 10 6 0.000001233 -0.000002539 -0.000000300 11 6 0.000002199 -0.000000576 -0.000004538 12 6 0.000010658 -0.000014155 -0.000014693 13 6 0.000002610 -0.000034275 -0.000003570 14 6 -0.000016602 0.000004354 -0.000000764 15 6 -0.000005738 -0.000003459 0.000001910 16 6 0.000006058 0.000009581 0.000004040 17 6 -0.000015439 -0.000004042 -0.000001343 18 6 0.000021070 -0.000009253 0.000003166 19 6 0.015524881 -0.009067997 0.014159559 20 6 -0.000042414 0.000028509 -0.000040634 21 6 0.000029366 -0.000038378 0.000071925 22 6 -0.000235434 0.000099341 0.000091579 23 6 0.000444244 -0.000266690 0.000409597 24 6 0.000040014 0.000009549 -0.000269648 25 6 0.000082199 -0.000008168 0.000027578 26 6 0.000021377 0.000015597 0.000005395 27 6 -0.000005668 -0.000013203 -0.000004166 28 6 0.000000767 -0.000005163 -0.000003529 29 6 0.000006634 0.000012635 0.000005542 30 6 -0.000003536 -0.000007573 -0.000003361 31 6 0.000002557 0.000001317 -0.000000092 32 1 -0.000000713 0.000000693 0.000000618 33 1 -0.000003455 0.000006940 0.000005625 34 1 -0.000018203 -0.000032898 -0.000023311 35 1 0.000011566 0.000011522 -0.000012431 36 1 0.000001910 0.000018130 0.000007373 37 1 0.000001936 -0.000011478 0.000005757 38 1 0.000004471 0.000000253 -0.000010335 39 1 -0.000008277 0.000004237 0.000006666 40 1 0.000004611 -0.000008830 0.000002827 41 1 0.000004867 0.000008165 0.000002974 42 1 -0.000004710 -0.000009130 -0.000003728 43 1 0.000000990 0.000001044 0.000000397 44 1 -0.000014017 -0.000017918 -0.000001829 45 1 0.000021965 0.000011967 0.000007380 46 1 0.000004507 0.000003990 -0.000006161 47 1 0.000004650 -0.000005256 0.000004907 48 1 -0.000006275 0.000000232 0.000001309 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868879 RMS 0.002727953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393149 RMS 0.001451282 Search for a local minimum. Step number 143 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 45 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312090 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31656 0.00001 0.00000 0.00002 0.00002 3.31657 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58093 0.00000 0.00000 0.00000 0.00000 2.58093 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66330 0.00000 0.00000 0.00000 0.00000 2.66330 R6 1.84283 -0.00001 0.00000 -0.00001 -0.00001 1.84281 R7 2.57168 0.00000 0.00000 0.00000 0.00000 2.57168 R8 2.55915 0.00000 0.00000 0.00000 0.00000 2.55916 R9 2.73525 -0.00000 0.00000 -0.00001 -0.00001 2.73524 R10 2.50380 -0.00000 0.00000 -0.00000 -0.00000 2.50380 R11 2.57876 0.00000 0.00000 0.00000 0.00000 2.57876 R12 2.49804 -0.00000 0.00000 -0.00001 -0.00001 2.49804 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61738 -0.00000 0.00000 -0.00000 -0.00000 2.61737 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94981 0.00000 0.00000 0.00000 0.00000 2.94982 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97286 0.00000 0.00000 0.00001 0.00001 2.97286 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91128 0.00000 0.00000 0.00000 0.00000 2.91129 R24 2.84913 0.00000 0.00000 0.00000 0.00000 2.84913 R25 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59522 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78241 -0.00003 0.00000 -0.00007 -0.00007 2.78235 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65621 0.00007 0.00000 0.00015 0.00015 2.65636 R34 2.65548 0.00007 0.00000 0.00014 0.00014 2.65562 R35 2.62265 -0.00007 0.00000 -0.00015 -0.00015 2.62250 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R37 2.65585 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65385 0.00020 0.00000 0.00043 0.00043 2.65428 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R43 2.64185 0.00000 0.00000 0.00000 0.00000 2.64185 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86827 0.00000 0.00000 0.00000 0.00000 1.86827 A3 1.91207 0.00000 0.00000 0.00000 0.00000 1.91208 A4 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A5 2.26503 -0.00000 0.00000 -0.00000 -0.00000 2.26503 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78653 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.96722 -0.00001 0.00000 -0.00001 -0.00001 1.96720 A9 2.01418 -0.00000 0.00000 -0.00000 -0.00000 2.01418 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14792 0.00000 0.00000 0.00000 0.00000 2.14792 A12 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A13 2.14234 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21194 0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95459 0.00000 0.00000 0.00000 0.00000 1.95459 A16 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A17 1.85671 -0.00000 0.00000 -0.00000 -0.00000 1.85671 A18 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A19 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A20 1.90105 0.00000 0.00000 0.00000 0.00000 1.90106 A21 1.91838 -0.00000 0.00000 -0.00000 -0.00000 1.91837 A22 1.92489 0.00000 0.00000 0.00001 0.00001 1.92489 A23 1.86764 0.00000 0.00000 0.00000 0.00000 1.86764 A24 1.91657 0.00000 0.00000 0.00000 0.00000 1.91657 A25 1.90687 0.00000 0.00000 0.00001 0.00001 1.90688 A26 1.92890 -0.00001 0.00000 -0.00001 -0.00001 1.92889 A27 1.93801 0.00000 0.00000 0.00000 0.00000 1.93801 A28 1.92613 0.00001 0.00000 0.00001 0.00001 1.92614 A29 1.88492 -0.00000 0.00000 -0.00001 -0.00001 1.88491 A30 1.91512 -0.00000 0.00000 -0.00001 -0.00001 1.91511 A31 1.90625 0.00000 0.00000 0.00000 0.00000 1.90626 A32 1.89251 0.00000 0.00000 0.00000 0.00000 1.89251 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92717 A36 1.90215 -0.00000 0.00000 -0.00000 -0.00000 1.90215 A37 1.89433 -0.00000 0.00000 -0.00000 -0.00000 1.89432 A38 1.89422 0.00000 0.00000 0.00000 0.00000 1.89422 A39 1.98100 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2.09613 A58 2.09967 -0.00000 0.00000 -0.00001 -0.00001 2.09966 A59 2.08737 0.00001 0.00000 0.00002 0.00002 2.08739 A60 2.09484 -0.00004 0.00000 -0.00009 -0.00009 2.09476 A61 2.08863 0.00002 0.00000 0.00004 0.00004 2.08866 A62 2.09972 0.00002 0.00000 0.00005 0.00005 2.09976 A63 2.10870 0.00001 0.00000 0.00003 0.00003 2.10873 A64 2.08061 0.00000 0.00000 0.00000 0.00000 2.08061 A65 2.09386 -0.00002 0.00000 -0.00003 -0.00003 2.09383 A66 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A67 2.13485 -0.00000 0.00000 -0.00001 -0.00001 2.13484 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09007 A71 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 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-0.00002 0.02152 D103 -0.00099 -0.00000 0.00000 -0.00001 -0.00001 -0.00100 D104 3.12828 -0.00000 0.00000 -0.00001 -0.00001 3.12827 D105 -0.02666 0.00001 0.00000 0.00002 0.00002 -0.02664 D106 3.10507 0.00001 0.00000 0.00002 0.00002 3.10510 D107 -3.13275 0.00000 0.00000 0.00001 0.00001 -3.13274 D108 -0.00101 0.00000 0.00000 0.00001 0.00001 -0.00100 D109 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D110 0.00236 0.00000 0.00000 0.00000 0.00000 0.00237 D111 0.01281 0.00000 0.00000 0.00000 0.00000 0.01281 D112 -3.12683 0.00000 0.00000 0.00000 0.00000 -3.12683 D113 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D114 -0.00186 0.00000 0.00000 0.00001 0.00001 -0.00185 D115 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D116 3.13778 0.00001 0.00000 0.00001 0.00001 3.13779 D117 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D118 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D119 -3.13974 -0.00001 0.00000 -0.00001 -0.00001 -3.13975 D120 0.00192 -0.00000 0.00000 -0.00001 -0.00001 0.00191 D121 3.13360 -0.00000 0.00000 -0.00000 -0.00000 3.13360 D122 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032686 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-5.643892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.011992 7.923336 6.659520 2 9 0 -2.051682 10.791010 2.834327 3 9 0 2.376441 9.529985 -0.064835 4 8 0 1.080369 8.396899 4.427275 5 7 0 1.116774 11.145981 5.107127 6 7 0 2.110453 10.852256 5.989347 7 7 0 2.785876 12.453623 4.523586 8 7 0 -0.511696 7.354452 6.481627 9 7 0 3.780474 4.329415 12.020719 10 6 0 3.080953 11.664530 5.597112 11 6 0 1.545953 12.093589 4.240045 12 6 0 -0.121140 10.396034 5.121165 13 6 0 -0.070292 9.166039 4.161388 14 6 0 -1.365257 8.291994 4.345732 15 6 0 -1.340106 7.063290 3.416722 16 6 0 -1.495747 7.843552 5.779262 17 6 0 -2.217198 7.248216 8.039845 18 6 0 -0.890586 7.016824 7.770356 19 6 0 3.002234 4.784151 11.310947 20 6 0 0.108504 6.452905 8.693201 21 6 0 -0.127943 6.389176 10.077390 22 6 0 0.814038 5.841936 10.937100 23 6 0 2.027499 5.349294 10.426569 24 6 0 2.278357 5.418143 9.046282 25 6 0 1.327691 5.964135 8.193659 26 6 0 0.043693 9.656918 2.718655 27 6 0 1.171412 9.352101 1.950694 28 6 0 1.279077 9.839297 0.653776 29 6 0 0.298825 10.634565 0.072535 30 6 0 -0.831159 10.947024 0.827785 31 6 0 -0.935723 10.456558 2.121509 32 1 0 4.033881 11.694303 6.106900 33 1 0 0.928613 12.476464 3.439826 34 1 0 0.969461 8.015035 5.317693 35 1 0 -2.229653 8.912733 4.097858 36 1 0 -2.763253 7.040791 8.948009 37 1 0 -1.047981 6.788465 10.491252 38 1 0 0.624243 5.799987 12.004086 39 1 0 3.215697 5.041551 8.651513 40 1 0 1.519732 6.011630 7.128345 41 1 0 1.961458 8.747022 2.374057 42 1 0 0.425075 10.996126 -0.941183 43 1 0 -1.630444 11.562808 0.431617 44 1 0 -0.947043 11.054553 4.847695 45 1 0 -0.263896 10.057445 6.147613 46 1 0 -0.443315 6.472115 3.611719 47 1 0 -2.221380 6.437868 3.582428 48 1 0 -1.328656 7.376892 2.370105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876254 0.000000 3 F 8.765471 5.440919 0.000000 4 O 4.685573 4.251940 4.810690 0.000000 5 N 5.462791 3.915449 5.563038 2.832133 0.000000 6 N 5.938615 5.223148 6.202602 3.087057 1.360876 7 N 7.661657 5.387008 5.456088 4.401709 2.199169 8 N 2.570361 5.242546 7.478666 2.800308 4.349352 9 N 9.369969 12.655278 13.231698 9.027479 10.067702 10 C 7.228363 5.894062 6.091819 4.006029 2.089731 11 C 6.634737 4.076241 5.078756 3.730595 1.354247 12 C 4.103388 3.018714 5.820872 2.433443 1.447429 13 C 4.054451 2.885746 4.896929 1.409359 2.494738 14 C 2.863785 3.000101 5.914898 2.449232 3.858166 15 C 3.748416 3.839456 5.658493 2.942521 5.055898 16 C 1.755056 4.203477 7.210503 2.961492 4.264162 17 C 1.729965 6.298905 9.591341 5.024349 5.908366 18 C 2.560486 6.321156 8.853228 4.118915 5.307751 19 C 8.225641 11.553247 12.341918 8.008149 9.083789 20 C 4.004438 7.603418 9.555896 4.787667 5.991787 21 C 4.727919 8.691310 10.908773 6.116761 6.991426 22 C 6.104787 9.917692 11.708346 6.998327 7.887530 23 C 6.798001 10.192847 11.299092 6.795328 7.920068 24 C 6.321425 9.284682 9.996465 5.625245 7.048003 25 C 5.002489 7.965007 9.056373 4.490563 6.035123 26 C 5.279483 2.385401 3.633956 2.362568 3.012244 27 C 6.458737 3.638626 2.355015 2.655965 3.630986 28 C 7.625821 4.093228 1.347695 4.044662 4.643931 29 C 7.854976 3.629993 2.357001 4.957996 5.126178 30 C 6.921550 2.353768 3.618489 4.807640 4.706038 31 C 5.596575 1.365771 4.075422 3.690987 3.688085 32 H 8.010612 6.968483 6.746976 4.734686 3.132046 33 H 6.828307 3.477003 4.802145 4.200111 2.141373 34 H 4.202485 4.795878 5.765958 0.975174 3.141475 35 H 2.855359 2.270707 6.238999 3.366132 4.147843 36 H 2.465347 7.207467 10.669765 6.086829 6.830782 37 H 4.452801 8.698062 11.431254 6.624858 7.256922 38 H 6.804057 10.777540 12.753114 8.022472 8.740154 39 H 7.145406 9.728372 9.839975 5.801911 7.364253 40 H 4.940743 7.350923 8.053236 3.630197 5.532564 41 H 6.616560 4.527144 2.594887 2.261550 3.733385 42 H 8.889666 4.520052 2.593335 6.000478 6.089578 43 H 7.344468 2.558540 4.520394 5.773800 5.438874 44 H 4.165483 2.311565 6.123953 3.369017 2.082068 45 H 3.516888 3.835644 6.770826 2.742995 2.042981 46 H 4.241844 4.673761 5.551454 2.586801 5.149287 47 H 3.507161 4.420215 6.633526 3.931045 5.969449 48 H 4.640184 3.520578 4.928740 3.328026 5.260936 6 7 8 9 10 6 N 0.000000 7 N 2.273549 0.000000 8 N 4.399163 6.380395 0.000000 9 N 9.039573 11.099503 7.632504 0.000000 10 C 1.324956 1.364623 5.680340 9.775273 0.000000 11 C 2.218023 1.321904 5.631876 11.216700 2.093310 12 C 2.437598 3.611304 3.354789 9.981497 3.476925 13 C 3.307629 4.370022 2.976608 9.999521 4.270141 14 C 4.619195 5.880704 2.483868 10.054154 5.719154 15 C 5.734198 6.877832 3.188210 10.378977 6.743239 16 C 4.701182 6.415744 1.304182 8.896261 5.964833 17 C 5.993514 8.030634 2.312589 7.767808 7.317184 18 C 5.185438 7.322340 1.385053 6.863421 6.488241 19 C 8.120135 10.243821 6.502037 1.147266 8.943920 20 C 5.538314 7.782199 2.467488 5.391192 6.751463 21 C 6.453030 8.724253 3.742798 4.826476 7.628844 22 C 7.159906 9.419963 4.888406 3.501670 8.219305 23 C 7.069541 9.267785 5.102033 2.579610 8.019702 24 C 6.237197 8.379160 4.255719 3.505562 7.180409 25 C 5.418989 7.596657 2.871825 4.830615 6.504652 26 C 4.049415 4.312645 4.446321 11.352279 4.641225 27 C 4.409420 4.341164 5.229991 11.551622 4.721233 28 C 5.494141 4.907196 6.583705 12.877235 5.569093 29 C 6.191773 5.413525 7.245174 13.951197 6.270727 30 C 5.941698 5.386253 6.706307 13.796437 6.210146 31 C 4.939225 4.858863 5.367820 12.561002 5.447266 32 H 2.102959 2.154290 6.295792 9.448758 1.081130 33 H 3.245744 2.150461 6.128788 12.171246 3.153678 34 H 3.130943 4.861176 1.996231 8.149610 4.225552 35 H 5.116249 6.154241 3.325954 10.949893 6.166254 36 H 6.858131 8.925643 3.354241 7.720977 8.170815 37 H 6.837928 9.077748 4.084732 5.630291 8.048398 38 H 7.994456 10.242139 5.848441 3.482048 9.026495 39 H 6.486369 8.494900 4.894014 3.489651 7.294612 40 H 5.007787 7.063085 2.519547 5.645894 6.061136 41 H 4.186231 4.363374 4.992782 10.764857 4.489232 42 H 7.133964 6.128734 8.320904 14.957093 7.088706 43 H 6.737029 6.086185 7.454158 14.693784 6.992135 44 H 3.269951 3.999641 4.068170 10.910049 4.142277 45 H 2.508845 4.204788 2.734801 9.146619 3.751505 46 H 5.600043 6.858398 3.003259 9.651054 6.582053 47 H 6.636630 7.883381 3.488338 10.567525 7.713085 48 H 6.083135 6.880410 4.191961 11.336872 6.945650 11 12 13 14 15 11 C 0.000000 12 C 2.537177 0.000000 13 C 3.344994 1.560975 0.000000 14 C 4.789408 2.564392 1.573172 0.000000 15 C 5.857569 3.936774 2.566810 1.540587 0.000000 16 C 5.448297 2.972844 2.529508 1.507692 2.492915 17 C 7.216469 4.777123 4.830081 3.932143 4.709220 18 C 6.646304 4.362260 4.279797 3.685027 4.377026 19 C 10.273572 8.919758 8.930708 8.938353 9.293501 20 C 7.328996 5.325452 5.284922 4.945170 5.505658 21 C 8.331677 6.373313 6.535547 6.164703 6.803548 22 C 9.190724 7.445768 7.598814 7.361946 7.917583 23 C 9.164632 7.631090 7.630253 7.559554 7.963447 24 C 8.258202 6.778165 6.589770 6.605309 6.891424 25 C 7.297185 5.584000 5.335331 5.241893 5.580718 26 C 3.241725 2.519031 1.528213 2.548634 3.021441 27 C 3.591262 3.579438 2.542364 3.646192 3.700759 28 C 4.244335 4.714672 3.818038 4.797623 4.711710 29 C 4.588270 5.071680 4.360222 5.149467 5.159815 30 C 4.313790 4.386437 3.855351 4.439638 4.695212 31 C 3.650587 3.108882 2.564277 3.133210 3.654501 32 H 3.135979 4.463336 5.198208 6.620280 7.587034 33 H 1.080765 2.873512 3.532333 4.857189 5.869419 34 H 4.257730 2.626250 1.934667 2.544075 3.139046 35 H 4.938954 2.773656 2.175095 1.092675 2.162332 36 H 8.140329 5.734383 5.889012 4.969995 5.711478 37 H 8.599443 6.535397 6.831977 6.334720 7.085890 38 H 10.036897 8.309864 8.562745 8.295697 8.899293 39 H 8.484122 7.229683 6.926063 7.077448 7.228126 40 H 6.732993 5.093548 4.613167 4.611524 4.802167 41 H 3.854097 3.821395 2.738272 3.893788 3.849991 42 H 5.413494 6.116415 5.443421 6.202345 6.129797 43 H 4.987520 5.062729 4.699975 5.107724 5.407478 44 H 2.768369 1.091124 2.192303 2.838767 4.258211 45 H 3.325695 1.090236 2.185675 2.752560 4.192965 46 H 5.996078 4.216558 2.774619 2.168113 1.091671 47 H 6.827330 4.737700 3.522115 2.180221 1.093277 48 H 5.831576 4.259301 2.827229 2.177580 1.092651 16 17 18 19 20 16 C 0.000000 17 C 2.446457 0.000000 18 C 2.239231 1.373342 0.000000 19 C 7.758305 6.634320 5.716175 0.000000 20 C 3.605352 2.543282 1.472354 4.243937 0.000000 21 C 4.739198 3.042125 2.509576 3.727704 1.405684 22 C 5.995404 4.422681 3.783434 2.459038 2.430256 23 C 6.342874 5.226836 4.283847 1.432347 2.811595 24 C 5.549765 4.957026 3.771732 2.460620 2.429745 25 C 4.163331 3.773429 2.491604 3.730139 1.405295 26 C 3.876273 6.263269 5.776042 10.311368 6.779757 27 C 4.903813 7.279201 6.601046 10.575084 7.415963 28 C 6.160621 8.572727 7.957355 11.920531 8.801718 29 C 6.601286 9.015307 8.588317 12.955217 9.583235 30 C 5.881355 8.222900 7.978050 12.750395 9.107405 31 C 4.529965 6.852907 6.613871 11.494759 7.765745 32 H 6.746289 7.910749 6.992586 8.711865 7.040582 33 H 5.728382 7.641392 7.202127 11.199380 8.034537 34 H 2.513902 4.260624 3.236009 7.105622 3.817794 35 H 2.123414 4.279023 4.344516 9.820717 5.712697 36 H 3.505988 1.079797 2.212312 6.626971 2.942367 37 H 4.849387 2.754603 2.734995 4.592757 2.164035 38 H 6.886142 5.087864 4.658311 2.677164 3.413831 39 H 6.188597 5.895749 4.641088 2.680375 3.412962 40 H 3.777443 4.040374 2.689279 4.604201 2.152919 41 H 4.935985 7.197829 6.344114 9.831355 6.973377 42 H 7.667637 10.084012 9.667302 13.976590 10.656568 43 H 6.515237 8.766135 8.664321 13.629809 9.868577 44 H 3.388129 5.127506 4.984816 9.833024 6.089110 45 H 2.560168 3.909949 3.503057 8.070641 4.428477 46 H 2.772489 4.832938 4.217940 8.602275 5.111392 47 H 2.707133 4.530480 4.432262 9.473696 5.616813 48 H 3.445002 5.740385 5.429942 10.267305 6.549864 21 22 23 24 25 21 C 0.000000 22 C 1.387769 0.000000 23 C 2.418515 1.405640 0.000000 24 C 2.792198 2.428791 1.404586 0.000000 25 C 2.418258 2.793786 2.419431 1.388826 0.000000 26 C 8.053483 9.093424 9.050031 7.937242 6.727628 27 C 8.747024 9.654246 9.412534 8.188328 7.104741 28 C 10.133486 11.042731 10.780897 9.538307 8.477563 29 C 10.876699 11.885853 11.752805 10.566822 9.424656 30 C 10.335554 11.444074 11.473585 10.381777 9.151279 31 C 8.971742 10.103022 10.190135 9.147044 7.885171 32 H 7.824956 8.243083 7.933741 7.149266 6.671796 33 H 9.068000 10.011953 10.040850 9.114496 8.072709 34 H 5.148051 6.026960 5.858860 4.728576 3.550451 35 H 6.822047 8.091297 8.418671 7.551239 6.174505 36 H 2.940232 4.265062 5.291371 5.297214 4.296982 37 H 1.084981 2.135841 3.396171 3.876887 3.406211 38 H 2.150601 1.084546 2.158891 3.410353 3.878290 39 H 3.876745 3.410643 2.158088 1.084560 2.150665 40 H 3.399152 3.877294 3.402175 2.146210 1.083526 41 H 8.322642 9.114921 8.740244 7.463272 6.481812 42 H 11.955700 12.954172 12.793759 11.588701 10.468094 43 H 11.048299 12.209383 12.324259 11.280429 10.017235 44 H 7.055946 8.206926 8.515969 7.733076 6.502480 45 H 5.377530 6.470830 6.762148 6.032284 4.845064 46 H 6.473888 7.459173 7.335382 6.168697 4.938489 47 H 6.824176 7.978728 8.128975 7.151305 5.838132 48 H 7.862540 8.963294 8.959997 7.837000 6.554834 26 27 28 29 30 26 C 0.000000 27 C 1.398008 0.000000 28 C 2.413122 1.389586 0.000000 29 C 2.832461 2.435899 1.389671 0.000000 30 C 2.450535 2.795531 2.389651 1.394596 0.000000 31 C 1.398307 2.385167 2.727745 2.398768 1.387519 32 H 5.617183 5.563604 6.384869 7.175462 7.217762 33 H 3.041876 3.469598 3.852214 3.889457 3.501249 34 H 3.210581 3.628389 5.017560 5.901133 5.656683 35 H 2.761180 4.046059 5.003139 5.055801 4.097255 36 H 7.316278 8.353811 9.641906 10.053137 9.215729 37 H 8.356617 9.189073 10.559295 11.187316 10.522510 38 H 10.071355 10.676497 12.065420 12.877925 12.390314 39 H 8.158556 8.225625 9.525369 10.648418 10.604827 40 H 5.908654 6.171559 7.525224 8.523298 8.341574 41 H 2.150461 1.081448 2.148971 3.409424 3.876812 42 H 3.915781 3.409222 2.147433 1.083647 2.170204 43 H 3.415507 3.878817 3.388976 2.170865 1.083973 44 H 2.732719 3.972255 4.901164 4.952850 4.023017 45 H 3.465946 4.491296 5.710568 6.128319 5.423440 46 H 3.343309 3.696034 4.801456 5.513854 5.284460 47 H 4.029758 4.760919 5.692093 6.023541 5.463814 48 H 2.683905 3.213673 3.976115 4.305804 3.920726 31 32 33 34 35 31 C 0.000000 32 H 6.489401 0.000000 33 H 3.048562 4.167463 0.000000 34 H 4.450433 4.852889 4.840702 0.000000 35 H 2.821986 7.141795 4.807060 3.539518 0.000000 36 H 7.849104 8.713673 8.574176 5.297310 5.226171 37 H 9.138934 8.313550 9.272694 5.686850 6.839909 38 H 11.035510 9.008074 10.863449 7.052195 8.963389 39 H 9.444445 7.169629 9.363245 5.000154 8.085398 40 H 7.131274 6.297386 7.466504 2.755883 5.626557 41 H 3.373419 5.188017 4.013897 3.191372 4.534794 42 H 3.394553 7.948988 4.651687 6.953905 6.064655 43 H 2.135921 8.019396 4.053747 6.574187 4.563252 44 H 2.791024 5.177305 2.742629 3.623887 2.606672 45 H 4.101238 4.599114 3.821758 2.526138 3.062036 46 H 4.282404 7.317272 6.161489 2.699423 3.063323 47 H 4.465095 8.551688 6.812300 3.959806 2.527982 48 H 3.114569 7.833293 5.678486 3.791680 2.481075 36 37 38 39 40 36 H 0.000000 37 H 2.321083 0.000000 38 H 4.728037 2.462131 0.000000 39 H 6.311316 4.961381 4.304719 0.000000 40 H 4.765953 4.301833 4.961808 2.477376 0.000000 41 H 8.273509 8.875895 10.159262 7.396626 5.502794 42 H 11.117834 12.270896 13.950610 11.630320 9.547815 43 H 9.708801 11.150331 13.123100 11.557619 9.251236 44 H 6.018428 7.075269 9.016282 8.243399 6.059490 45 H 4.815517 5.492561 7.294725 6.598202 4.528994 46 H 5.846494 6.913296 8.486651 6.390180 4.053672 47 H 5.426472 7.016525 8.912282 7.563539 5.172149 48 H 6.740909 8.147273 9.955603 8.096977 5.711226 41 42 43 44 45 41 H 0.000000 42 H 4.290660 0.000000 43 H 4.960190 2.535916 0.000000 44 H 4.461274 5.949557 4.497455 0.000000 45 H 4.572650 7.183789 6.066810 1.775022 0.000000 46 H 3.534112 6.476859 6.118618 4.772852 4.395172 47 H 4.928335 6.945826 6.044983 4.953647 4.849047 48 H 3.564003 5.209516 4.622846 4.450760 4.752751 46 47 48 46 H 0.000000 47 H 1.778636 0.000000 48 H 1.773149 1.774387 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320863 0.0727673 0.0651038 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8849218369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8262792028 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000562 0.000228 -0.000345 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120123 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003586 -0.000002971 -0.000024771 2 9 0.000004673 0.000006851 -0.000001035 3 9 0.000005703 -0.000000035 -0.000003105 4 8 0.000018541 0.000040020 0.000026500 5 7 -0.000027463 0.000054048 0.000021940 6 7 0.000011903 -0.000017407 -0.000023961 7 7 0.000006077 0.000000199 -0.000002575 8 7 -0.000005455 0.000005158 0.000001841 9 7 0.027139440 -0.015853678 0.024748605 10 6 -0.000001344 -0.000001822 -0.000002678 11 6 -0.000001291 -0.000006288 -0.000000019 12 6 0.000004311 -0.000017930 -0.000012709 13 6 -0.000001934 -0.000042518 -0.000001063 14 6 -0.000015362 0.000000457 0.000001713 15 6 -0.000003946 0.000002298 -0.000000937 16 6 -0.000025169 0.000018599 0.000002497 17 6 0.000023235 -0.000015500 -0.000008673 18 6 -0.000037261 0.000005505 -0.000006564 19 6 -0.026548550 0.015514512 -0.024211068 20 6 0.000077951 -0.000036008 0.000069840 21 6 -0.000063158 0.000035414 -0.000128816 22 6 0.000402877 -0.000164903 -0.000155724 23 6 -0.000766360 0.000441371 -0.000701888 24 6 -0.000076677 -0.000034581 0.000459327 25 6 -0.000111172 0.000082869 -0.000037842 26 6 0.000024621 0.000015933 0.000008462 27 6 -0.000007106 -0.000011207 -0.000005519 28 6 -0.000007335 -0.000002946 0.000001441 29 6 0.000008064 0.000011624 0.000004686 30 6 -0.000004415 -0.000007082 -0.000002934 31 6 0.000000087 0.000001651 0.000001775 32 1 -0.000000414 0.000000799 0.000000608 33 1 -0.000003561 0.000006243 0.000005820 34 1 -0.000025906 -0.000041634 -0.000007776 35 1 0.000011880 0.000009804 -0.000012217 36 1 0.000006113 0.000016451 0.000003165 37 1 -0.000013132 -0.000001205 -0.000010967 38 1 -0.000007974 0.000001555 0.000017888 39 1 0.000015546 -0.000003386 -0.000010499 40 1 -0.000013222 -0.000000433 -0.000005856 41 1 0.000003832 0.000007509 0.000004401 42 1 -0.000004484 -0.000008714 -0.000003981 43 1 0.000000791 0.000001101 0.000000223 44 1 -0.000013318 -0.000017462 -0.000001114 45 1 0.000020575 0.000009185 0.000005063 46 1 0.000004429 0.000003711 -0.000005108 47 1 0.000004984 -0.000003724 0.000006632 48 1 -0.000006036 -0.000001431 -0.000003026 ------------------------------------------------------------------- Cartesian Forces: Max 0.027139440 RMS 0.004665079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004853 RMS 0.002481835 Search for a local minimum. Step number 144 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 46 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311987 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31657 -0.00002 0.00000 -0.00002 -0.00002 3.31655 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58093 -0.00000 0.00000 -0.00000 -0.00000 2.58093 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66330 -0.00000 0.00000 -0.00000 -0.00000 2.66330 R6 1.84281 0.00001 0.00000 0.00002 0.00002 1.84283 R7 2.57168 -0.00000 0.00000 -0.00000 -0.00000 2.57168 R8 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55915 R9 2.73524 0.00001 0.00000 0.00001 0.00001 2.73525 R10 2.50380 0.00000 0.00000 0.00000 0.00000 2.50380 R11 2.57876 -0.00000 0.00000 -0.00000 -0.00000 2.57876 R12 2.49804 0.00000 0.00000 0.00000 0.00000 2.49804 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61737 0.00000 0.00000 0.00000 0.00000 2.61738 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94982 -0.00000 0.00000 -0.00000 -0.00000 2.94981 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97286 -0.00000 0.00000 -0.00001 -0.00001 2.97286 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91129 -0.00000 0.00000 -0.00000 -0.00000 2.91129 R24 2.84913 -0.00000 0.00000 -0.00000 -0.00000 2.84912 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06486 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59522 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78235 0.00005 0.00000 0.00007 0.00007 2.78241 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65636 -0.00012 0.00000 -0.00014 -0.00014 2.65621 R34 2.65562 -0.00011 0.00000 -0.00014 -0.00014 2.65548 R35 2.62250 0.00012 0.00000 0.00015 0.00015 2.62265 R36 2.05032 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65585 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65428 -0.00034 0.00000 -0.00043 -0.00043 2.65385 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R43 2.64185 -0.00000 0.00000 -0.00000 -0.00000 2.64185 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86827 -0.00001 0.00000 -0.00001 -0.00001 1.86826 A3 1.91208 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A4 2.10176 0.00001 0.00000 0.00001 0.00001 2.10177 A5 2.26503 -0.00000 0.00000 -0.00000 -0.00000 2.26503 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A8 1.96720 0.00001 0.00000 0.00002 0.00002 1.96722 A9 2.01418 0.00000 0.00000 0.00000 0.00000 2.01418 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14792 -0.00000 0.00000 -0.00000 -0.00000 2.14792 A12 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14234 A14 2.21194 -0.00000 0.00000 -0.00000 -0.00000 2.21194 A15 1.95459 0.00000 0.00000 0.00000 0.00000 1.95459 A16 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A17 1.85671 0.00000 0.00000 0.00000 0.00000 1.85671 A18 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A19 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91604 A20 1.90106 0.00000 0.00000 0.00000 0.00000 1.90106 A21 1.91837 -0.00000 0.00000 -0.00000 -0.00000 1.91837 A22 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A23 1.86764 0.00000 0.00000 0.00000 0.00000 1.86765 A24 1.91657 -0.00000 0.00000 -0.00000 -0.00000 1.91657 A25 1.90688 -0.00000 0.00000 -0.00000 -0.00000 1.90688 A26 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A27 1.93801 0.00000 0.00000 0.00000 0.00000 1.93801 A28 1.92614 -0.00001 0.00000 -0.00001 -0.00001 1.92613 A29 1.88491 0.00000 0.00000 0.00000 0.00000 1.88491 A30 1.91511 0.00000 0.00000 0.00000 0.00000 1.91512 A31 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90625 A32 1.89251 0.00000 0.00000 0.00000 0.00000 1.89252 A33 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92717 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90215 0.00000 0.00000 0.00000 0.00000 1.90215 A37 1.89432 -0.00000 0.00000 -0.00000 -0.00000 1.89432 A38 1.89422 0.00000 0.00000 0.00000 0.00000 1.89422 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13902 0.00001 0.00000 0.00001 0.00001 2.13903 A41 2.16313 -0.00001 0.00000 -0.00001 -0.00001 2.16312 A42 1.93155 0.00001 0.00000 0.00002 0.00002 1.93157 A43 2.11029 -0.00001 0.00000 -0.00001 -0.00001 2.11028 A44 2.24103 -0.00001 0.00000 -0.00001 -0.00001 2.24102 A45 1.98860 -0.00002 0.00000 -0.00002 -0.00002 1.98858 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21057 0.00001 0.00000 0.00001 0.00001 2.21059 A48 2.11814 0.00003 0.00000 0.00004 0.00004 2.11818 A49 2.09337 0.00004 0.00000 0.00005 0.00005 2.09342 A50 2.07168 -0.00007 0.00000 -0.00009 -0.00009 2.07158 A51 2.11031 -0.00002 0.00000 -0.00003 -0.00003 2.11028 A52 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A53 2.07647 0.00003 0.00000 0.00003 0.00003 2.07651 A54 2.09344 0.00007 0.00000 0.00009 0.00009 2.09353 A55 2.10125 -0.00004 0.00000 -0.00005 -0.00005 2.10120 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09613 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09966 0.00001 0.00000 0.00001 0.00001 2.09967 A59 2.08739 -0.00002 0.00000 -0.00002 -0.00002 2.08737 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09484 A61 2.08866 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09976 -0.00004 0.00000 -0.00005 -0.00005 2.09971 A63 2.10873 -0.00002 0.00000 -0.00003 -0.00003 2.10870 A64 2.08061 -0.00000 0.00000 -0.00000 -0.00000 2.08061 A65 2.09383 0.00002 0.00000 0.00003 0.00003 2.09386 A66 2.10450 -0.00000 0.00000 -0.00001 -0.00001 2.10450 A67 2.13484 0.00001 0.00000 0.00001 0.00001 2.13485 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A82 2.05065 -0.00000 0.00000 -0.00000 -0.00000 2.05065 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13965 0.00000 0.00000 0.00001 0.00001 3.13966 A85 3.14457 -0.00001 0.00000 -0.00001 -0.00001 3.14456 D1 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D2 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13321 D3 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D4 -3.10893 -0.00001 0.00000 -0.00001 -0.00001 -3.10895 D5 1.16311 0.00003 0.00000 0.00003 0.00003 1.16314 D6 -0.95250 0.00003 0.00000 0.00004 0.00004 -0.95246 D7 -3.05133 0.00003 0.00000 0.00004 0.00004 -3.05129 D8 0.01087 0.00000 0.00000 0.00000 0.00000 0.01088 D9 3.06215 -0.00001 0.00000 -0.00001 -0.00001 3.06214 D10 -0.01324 -0.00000 0.00000 -0.00000 -0.00000 -0.01324 D11 3.12851 0.00000 0.00000 0.00000 0.00000 3.12851 D12 -3.05346 0.00001 0.00000 0.00001 0.00001 -3.05345 D13 0.08829 0.00001 0.00000 0.00002 0.00002 0.08830 D14 -1.58973 0.00002 0.00000 0.00003 0.00003 -1.58970 D15 2.55462 0.00003 0.00000 0.00003 0.00003 2.55465 D16 0.50367 0.00002 0.00000 0.00003 0.00003 0.50370 D17 1.44105 0.00001 0.00000 0.00001 0.00001 1.44106 D18 -0.69779 0.00001 0.00000 0.00001 0.00001 -0.69778 D19 -2.74873 0.00001 0.00000 0.00001 0.00001 -2.74872 D20 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D21 3.12879 -0.00000 0.00000 -0.00000 -0.00000 3.12879 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13623 -0.00000 0.00000 -0.00000 -0.00000 -3.13623 D24 0.00909 0.00000 0.00000 0.00000 0.00000 0.00909 D25 -3.13267 -0.00000 0.00000 -0.00000 -0.00000 -3.13267 D26 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D27 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D28 0.01296 -0.00000 0.00000 -0.00000 -0.00000 0.01295 D29 -3.13915 0.00000 0.00000 0.00000 0.00000 -3.13914 D30 0.90103 0.00002 0.00000 0.00003 0.00003 0.90106 D31 3.02162 0.00002 0.00000 0.00003 0.00003 3.02165 D32 -1.14338 0.00002 0.00000 0.00003 0.00003 -1.14335 D33 3.03146 0.00002 0.00000 0.00002 0.00002 3.03149 D34 -1.13113 0.00002 0.00000 0.00002 0.00002 -1.13111 D35 0.98705 0.00002 0.00000 0.00002 0.00002 0.98707 D36 -1.15732 0.00002 0.00000 0.00003 0.00003 -1.15729 D37 0.96327 0.00002 0.00000 0.00002 0.00002 0.96329 D38 3.08146 0.00002 0.00000 0.00002 0.00002 3.08148 D39 -1.01847 0.00000 0.00000 0.00000 0.00000 -1.01847 D40 1.10917 0.00000 0.00000 0.00000 0.00000 1.10917 D41 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D42 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D43 -1.00751 0.00000 0.00000 0.00000 0.00000 -1.00751 D44 1.05845 0.00000 0.00000 0.00001 0.00001 1.05845 D45 1.04311 0.00000 0.00000 0.00000 0.00000 1.04311 D46 -3.11244 0.00000 0.00000 0.00000 0.00000 -3.11243 D47 -1.04648 0.00000 0.00000 0.00001 0.00001 -1.04647 D48 -0.03544 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0.00001 0.00001 1.34464 D67 0.29254 0.00001 0.00000 0.00001 0.00001 0.29255 D68 -2.85777 0.00001 0.00000 0.00001 0.00001 -2.85776 D69 -0.01304 0.00000 0.00000 0.00000 0.00000 -0.01304 D70 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D71 3.10109 0.00001 0.00000 0.00001 0.00001 3.10110 D72 -0.02909 0.00001 0.00000 0.00001 0.00001 -0.02908 D73 2.87580 0.00002 0.00000 0.00002 0.00002 2.87582 D74 -0.26628 0.00001 0.00000 0.00002 0.00002 -0.26626 D75 -0.27777 0.00002 0.00000 0.00002 0.00002 -0.27775 D76 2.86334 0.00002 0.00000 0.00002 0.00002 2.86336 D77 3.12878 0.00000 0.00000 0.00000 0.00000 3.12879 D78 -0.03425 0.00000 0.00000 0.00000 0.00000 -0.03424 D79 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01233 D80 3.10782 0.00000 0.00000 0.00001 0.00001 3.10783 D81 -3.13208 0.00000 0.00000 0.00000 0.00000 -3.13207 D82 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D83 0.00905 -0.00000 0.00000 -0.00000 -0.00000 0.00905 D84 -3.13873 -0.00000 0.00000 -0.00000 -0.00000 -3.13873 D85 0.00662 -0.00000 0.00000 -0.00000 -0.00000 0.00662 D86 3.13807 -0.00000 0.00000 -0.00000 -0.00000 3.13807 D87 -3.11377 -0.00000 0.00000 -0.00000 -0.00000 -3.11377 D88 0.01768 -0.00000 0.00000 -0.00000 -0.00000 0.01767 D89 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D90 0.00253 -0.00000 0.00000 -0.00000 -0.00000 0.00253 D91 0.00975 -0.00000 0.00000 -0.00000 -0.00000 0.00975 D92 -3.12899 -0.00000 0.00000 -0.00000 -0.00000 -3.12899 D93 3.13869 0.00000 0.00000 0.00001 0.00001 3.13869 D94 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D95 -0.00576 0.00000 0.00000 0.00000 0.00000 -0.00576 D96 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D100 0.00407 0.00000 0.00000 0.00001 0.00001 0.00408 D101 -3.10775 -0.00001 0.00000 -0.00001 -0.00001 -3.10777 D102 0.02152 -0.00001 0.00000 -0.00001 -0.00001 0.02150 D103 -0.00100 -0.00000 0.00000 -0.00001 -0.00001 -0.00100 D104 3.12827 -0.00000 0.00000 -0.00000 -0.00000 3.12827 D105 -0.02664 0.00001 0.00000 0.00001 0.00001 -0.02663 D106 3.10510 0.00001 0.00000 0.00001 0.00001 3.10511 D107 -3.13274 0.00000 0.00000 0.00001 0.00001 -3.13274 D108 -0.00100 0.00000 0.00000 0.00001 0.00001 -0.00100 D109 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D110 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D111 0.01281 0.00000 0.00000 0.00000 0.00000 0.01281 D112 -3.12683 0.00000 0.00000 0.00000 0.00000 -3.12683 D113 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D114 -0.00185 0.00000 0.00000 0.00001 0.00001 -0.00184 D115 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00166 D116 3.13779 0.00001 0.00000 0.00001 0.00001 3.13779 D117 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D118 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D119 -3.13975 -0.00000 0.00000 -0.00001 -0.00001 -3.13976 D120 0.00191 -0.00000 0.00000 -0.00001 -0.00001 0.00190 D121 3.13360 -0.00000 0.00000 -0.00000 -0.00000 3.13359 D122 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032635 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.391848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012545 7.923775 6.658902 2 9 0 -2.051732 10.791428 2.833759 3 9 0 2.376533 9.530016 -0.065022 4 8 0 1.080003 8.397064 4.426986 5 7 0 1.116537 11.146169 5.106817 6 7 0 2.110162 10.852375 5.989073 7 7 0 2.785744 12.453722 4.523364 8 7 0 -0.512273 7.354755 6.481199 9 7 0 3.797744 4.318784 12.037335 10 6 0 3.080726 11.664598 5.596891 11 6 0 1.545810 12.093761 4.239767 12 6 0 -0.121420 10.396283 5.120777 13 6 0 -0.070579 9.166287 4.161002 14 6 0 -1.365617 8.292335 4.345237 15 6 0 -1.340475 7.063627 3.416231 16 6 0 -1.496251 7.843909 5.778758 17 6 0 -2.217868 7.248607 8.039288 18 6 0 -0.891256 7.017141 7.769907 19 6 0 3.001620 4.784039 11.311143 20 6 0 0.107765 6.453158 8.692843 21 6 0 -0.128723 6.389398 10.076946 22 6 0 0.813288 5.842061 10.936691 23 6 0 2.026581 5.349452 10.426343 24 6 0 2.277494 5.418302 9.046297 25 6 0 1.326926 5.964355 8.193478 26 6 0 0.043562 9.657161 2.718277 27 6 0 1.171320 9.352250 1.950412 28 6 0 1.279131 9.839423 0.653498 29 6 0 0.298990 10.634760 0.072166 30 6 0 -0.831031 10.947317 0.827321 31 6 0 -0.935741 10.456875 2.121041 32 1 0 4.033634 11.694308 6.106721 33 1 0 0.928525 12.476683 3.439528 34 1 0 0.968969 8.015182 5.317389 35 1 0 -2.229949 8.913132 4.097286 36 1 0 -2.763996 7.041222 8.947415 37 1 0 -1.048769 6.788703 10.490785 38 1 0 0.623431 5.800095 12.003678 39 1 0 3.214869 5.041667 8.651618 40 1 0 1.519094 6.011831 7.128184 41 1 0 1.961284 8.747115 2.373849 42 1 0 0.425349 10.996295 -0.941548 43 1 0 -1.630235 11.563160 0.431079 44 1 0 -0.947268 11.054849 4.847252 45 1 0 -0.264262 10.057698 6.147212 46 1 0 -0.443738 6.472394 3.611300 47 1 0 -2.221803 6.438265 3.581872 48 1 0 -1.328922 7.377224 2.369611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876301 0.000000 3 F 8.765462 5.440921 0.000000 4 O 4.685552 4.251954 4.810686 0.000000 5 N 5.462793 3.915427 5.563044 2.832151 0.000000 6 N 5.938644 5.223130 6.202552 3.087052 1.360874 7 N 7.661664 5.386944 5.456079 4.401740 2.199173 8 N 2.570354 5.242564 7.478635 2.800276 4.349341 9 N 9.396997 12.681377 13.253068 9.051845 10.091290 10 C 7.228387 5.894019 6.091764 4.006039 2.089732 11 C 6.634727 4.076180 5.078789 3.730629 1.354246 12 C 4.103380 3.018724 5.820884 2.433442 1.447433 13 C 4.054443 2.885763 4.896931 1.409358 2.494743 14 C 2.863783 3.000131 5.914890 2.449227 3.858169 15 C 3.748411 3.839487 5.658475 2.942515 5.055901 16 C 1.755044 4.203504 7.210491 2.961478 4.264163 17 C 1.729980 6.298946 9.591308 5.024305 5.908353 18 C 2.560505 6.321196 8.853198 4.118881 5.307745 19 C 8.226268 11.553837 12.342292 8.008632 9.084266 20 C 4.004493 7.603479 9.555866 4.787647 5.991790 21 C 4.727978 8.691352 10.908680 6.116681 6.991403 22 C 6.104918 9.917767 11.708221 6.998246 7.887518 23 C 6.798055 10.192894 11.299041 6.795310 7.920067 24 C 6.321516 9.284843 9.996606 5.625393 7.048105 25 C 5.002525 7.965084 9.056403 4.490603 6.035141 26 C 5.279482 2.385404 3.633961 2.362570 3.012232 27 C 6.458726 3.638626 2.355019 2.655962 3.630983 28 C 7.625816 4.093226 1.347700 4.044659 4.643929 29 C 7.854985 3.629991 2.357003 4.957995 5.126172 30 C 6.921571 2.353764 3.618492 4.807643 4.706024 31 C 5.596596 1.365770 4.075427 3.690992 3.688066 32 H 8.010646 6.968440 6.746892 4.734687 3.132047 33 H 6.828277 3.476920 4.802233 4.200155 2.141371 34 H 4.202436 4.795894 5.765961 0.975182 3.141527 35 H 2.855373 2.270740 6.238993 3.366127 4.147841 36 H 2.465354 7.207507 10.669730 6.086782 6.830762 37 H 4.452880 8.698149 11.431210 6.624814 7.256939 38 H 6.804188 10.777631 12.753007 8.022404 8.740157 39 H 7.145499 9.728532 9.840117 5.802057 7.364343 40 H 4.940801 7.351016 8.053263 3.630236 5.532576 41 H 6.616536 4.527144 2.594891 2.261540 3.733386 42 H 8.889675 4.520049 2.593335 6.000477 6.089575 43 H 7.344500 2.558534 4.520396 5.773805 5.438857 44 H 4.165461 2.311576 6.123986 3.369016 2.082068 45 H 3.516889 3.835673 6.770827 2.742979 2.042988 46 H 4.241834 4.673786 5.551425 2.586791 5.149291 47 H 3.507154 4.420252 6.633510 3.931035 5.969450 48 H 4.640185 3.520608 4.928727 3.328030 5.260942 6 7 8 9 10 6 N 0.000000 7 N 2.273549 0.000000 8 N 4.399170 6.380400 0.000000 9 N 9.061855 11.120302 7.659244 0.000000 10 C 1.324956 1.364622 5.680351 9.795632 0.000000 11 C 2.218018 1.321906 5.631865 11.239375 2.093307 12 C 2.437605 3.611310 3.354759 10.006729 3.476931 13 C 3.307622 4.370024 2.976585 10.024911 4.270136 14 C 4.619204 5.880703 2.483866 10.080565 5.719158 15 C 5.734197 6.877830 3.188214 10.404754 6.743236 16 C 4.701203 6.415751 1.304189 8.923154 5.964852 17 C 5.993527 8.030634 2.312566 7.794603 7.317198 18 C 5.185451 7.322349 1.385056 6.890486 6.488259 19 C 8.120581 10.244247 6.502644 1.173725 8.944329 20 C 5.538328 7.782217 2.467528 5.418222 6.751483 21 C 6.453020 8.724243 3.742782 4.852598 7.628839 22 C 7.159892 9.419947 4.888432 3.526864 8.219286 23 C 7.069548 9.267802 5.102076 2.606643 8.019719 24 C 6.237289 8.379283 4.255864 3.530780 7.180515 25 C 5.419004 7.596695 2.871892 4.856756 6.504679 26 C 4.049380 4.312616 4.446303 11.377038 4.641184 27 C 4.409374 4.341149 5.229962 11.574968 4.721185 28 C 5.494092 4.907169 6.583678 12.900102 5.569035 29 C 6.191727 5.413477 7.245156 13.974910 6.270663 30 C 5.941660 5.386191 6.706300 13.821267 6.210084 31 C 4.939192 4.858807 5.367816 12.586299 5.447214 32 H 2.102959 2.154289 6.295810 9.467110 1.081130 33 H 3.245739 2.150462 6.128769 12.194508 3.153675 34 H 3.130997 4.861253 1.996171 8.174534 4.225621 35 H 5.116257 6.154226 3.325957 10.976588 6.166251 36 H 6.858140 8.925637 3.354217 7.746980 8.170825 37 H 6.837959 9.077777 4.084730 5.655175 8.048433 38 H 7.994459 10.242141 5.848467 3.503096 9.026495 39 H 6.486436 8.495010 4.894148 3.510752 7.294694 40 H 5.007774 7.063105 2.519620 5.670839 6.061132 41 H 4.186183 4.363380 4.992743 10.787292 4.489193 42 H 7.133920 6.128688 8.320885 14.980441 7.088642 43 H 6.736993 6.086113 7.454158 14.719005 6.992071 44 H 3.269959 3.999641 4.068133 10.935585 4.142281 45 H 2.508866 4.204801 2.734768 9.172163 3.751524 46 H 5.600039 6.858403 3.003262 9.676067 6.582051 47 H 6.636633 7.883378 3.488344 10.593489 7.713084 48 H 6.083130 6.880404 4.191966 11.362290 6.945640 11 12 13 14 15 11 C 0.000000 12 C 2.537177 0.000000 13 C 3.344999 1.560975 0.000000 14 C 4.789402 2.564388 1.573169 0.000000 15 C 5.857567 3.936771 2.566807 1.540586 0.000000 16 C 5.448290 2.972829 2.529498 1.507691 2.492918 17 C 7.216450 4.777098 4.830058 3.932139 4.709214 18 C 6.646297 4.362241 4.279783 3.685038 4.377038 19 C 10.274035 8.920275 8.931239 8.938946 9.294081 20 C 7.329002 5.325450 5.284928 4.945211 5.505698 21 C 8.331655 6.373288 6.535510 6.164703 6.803532 22 C 9.190709 7.445769 7.598794 7.361980 7.917591 23 C 9.164637 7.631085 7.630257 7.559592 7.963488 24 C 8.258320 6.778259 6.589913 6.605474 6.891621 25 C 7.297216 5.584012 5.335378 5.241969 5.580817 26 C 3.241712 2.519032 1.528214 2.548634 3.021442 27 C 3.591277 3.579440 2.542361 3.646184 3.700748 28 C 4.244347 4.714681 3.818038 4.797615 4.711695 29 C 4.588261 5.071694 4.360226 5.149466 5.159806 30 C 4.313757 4.386451 3.855358 4.439645 4.695214 31 C 3.650547 3.108891 2.564286 3.133221 3.654511 32 H 3.135977 4.463343 5.198199 6.620284 7.587027 33 H 1.080764 2.873508 3.532344 4.857177 5.869418 34 H 4.257795 2.626261 1.934666 2.544050 3.139011 35 H 4.938933 2.773656 2.175093 1.092674 2.162329 36 H 8.140303 5.734353 5.888985 4.969989 5.711472 37 H 8.599460 6.535411 6.831978 6.334751 7.085901 38 H 10.036899 8.309879 8.562737 8.295740 8.899308 39 H 8.484234 7.229771 6.926204 7.077614 7.228330 40 H 6.733019 5.093564 4.613223 4.611622 4.802292 41 H 3.854128 3.821390 2.738264 3.893773 3.849975 42 H 5.413491 6.116433 5.443426 6.202343 6.129783 43 H 4.987475 5.062745 4.699984 5.107734 5.407484 44 H 2.768360 1.091123 2.192302 2.838753 4.258202 45 H 3.325698 1.090236 2.185671 2.752564 4.192965 46 H 5.996085 4.216552 2.774613 2.168112 1.091671 47 H 6.827325 4.737694 3.522110 2.180219 1.093277 48 H 5.831577 4.259306 2.827235 2.177584 1.092652 16 17 18 19 20 16 C 0.000000 17 C 2.446449 0.000000 18 C 2.239250 1.373333 0.000000 19 C 7.758926 6.634922 5.716781 0.000000 20 C 3.605406 2.543313 1.472389 4.244508 0.000000 21 C 4.739215 3.042173 2.509571 3.728199 1.405607 22 C 5.995469 4.422808 3.783491 2.459354 2.430238 23 C 6.342926 5.226870 4.283878 1.432921 2.811591 24 C 5.549913 4.957052 3.771795 2.460930 2.429729 25 C 4.163403 3.773413 2.491606 3.730627 1.405221 26 C 3.876267 6.263254 5.776033 10.311875 6.779764 27 C 4.903800 7.279170 6.601021 10.575530 7.415946 28 C 6.160610 8.572703 7.957333 11.920960 8.801703 29 C 6.601282 9.015300 8.588310 12.955684 9.583237 30 C 5.881359 8.222910 7.978059 12.750912 9.107428 31 C 4.529972 6.852917 6.613882 11.495297 7.765773 32 H 6.746314 7.910774 6.992612 8.712226 7.040605 33 H 5.728362 7.641359 7.202110 11.199858 8.034539 34 H 2.513863 4.260552 3.235950 7.106127 3.817759 35 H 2.123416 4.279038 4.344540 9.821326 5.712751 36 H 3.505976 1.079795 2.212296 6.627549 2.942386 37 H 4.849423 2.754659 2.734990 4.593181 2.163967 38 H 6.886208 5.087982 4.658357 2.677267 3.413800 39 H 6.188743 5.895775 4.641139 2.680470 3.412931 40 H 3.777535 4.040373 2.689283 4.604617 2.152853 41 H 4.935964 7.197781 6.344072 9.831760 6.973339 42 H 7.667633 10.084006 9.667294 13.977043 10.656568 43 H 6.515247 8.766158 8.664339 13.630347 9.868612 44 H 3.388100 5.127475 4.984791 9.833548 6.089107 45 H 2.560159 3.909926 3.503034 8.071162 4.428470 46 H 2.772492 4.832921 4.217943 8.602826 5.111420 47 H 2.707133 4.530478 4.432279 9.474294 5.616862 48 H 3.445007 5.740384 5.429955 10.267872 6.549903 21 22 23 24 25 21 C 0.000000 22 C 1.387849 0.000000 23 C 2.418450 1.405418 0.000000 24 C 2.791978 2.428386 1.404359 0.000000 25 C 2.418062 2.793563 2.419361 1.388904 0.000000 26 C 8.053444 9.093393 9.050028 7.937393 6.727679 27 C 8.746951 9.654161 9.412506 8.188476 7.104781 28 C 10.133415 11.042644 10.780864 9.538455 8.477603 29 C 10.876656 11.885805 11.752789 10.566974 9.424704 30 C 10.335542 11.444073 11.473590 10.381932 9.151337 31 C 8.971737 10.103034 10.190150 9.147200 7.885232 32 H 7.824958 8.243059 7.933763 7.149363 6.671820 33 H 9.067973 10.011940 10.040853 9.114621 8.072743 34 H 5.147959 6.026877 5.858846 4.728719 3.550481 35 H 6.822075 8.091367 8.418719 7.551396 6.174579 36 H 2.940302 4.265228 5.291403 5.297194 4.296941 37 H 1.084985 2.135935 3.396082 3.876670 3.406038 38 H 2.150653 1.084559 2.158679 3.409955 3.878080 39 H 3.876537 3.410246 2.157871 1.084572 2.150715 40 H 3.398978 3.877075 3.402079 2.146300 1.083529 41 H 8.322539 9.114796 8.740197 7.463414 6.481840 42 H 11.955656 12.954119 12.793738 11.588852 10.468141 43 H 11.048307 12.209409 12.324276 11.280585 10.017298 44 H 7.055931 8.206948 8.515962 7.733158 6.502486 45 H 5.377509 6.470844 6.762138 6.032347 4.845053 46 H 6.473848 7.459142 7.335414 6.168907 4.938594 47 H 6.824175 7.978760 8.129026 7.151499 5.838234 48 H 7.862524 8.963294 8.960033 7.837202 6.554933 26 27 28 29 30 26 C 0.000000 27 C 1.398008 0.000000 28 C 2.413124 1.389586 0.000000 29 C 2.832463 2.435899 1.389671 0.000000 30 C 2.450537 2.795529 2.389650 1.394596 0.000000 31 C 1.398309 2.385167 2.727745 2.398769 1.387520 32 H 5.617134 5.563540 6.384789 7.175379 7.217689 33 H 3.041885 3.469653 3.852276 3.889488 3.501232 34 H 3.210585 3.628392 5.017563 5.901137 5.656689 35 H 2.761177 4.046051 5.003133 5.055802 4.097262 36 H 7.316260 8.353778 9.641881 10.053130 9.215740 37 H 8.356621 9.189044 10.559273 11.187325 10.522549 38 H 10.071339 10.676429 12.065352 12.877897 12.390332 39 H 8.158708 8.225775 9.525517 10.648570 10.604982 40 H 5.908714 6.171601 7.525265 8.523351 8.341642 41 H 2.150459 1.081448 2.148972 3.409424 3.876811 42 H 3.915784 3.409222 2.147432 1.083647 2.170204 43 H 3.415509 3.878816 3.388975 2.170865 1.083973 44 H 2.732729 3.972271 4.901192 4.952886 4.023049 45 H 3.465946 4.491290 5.710570 6.128331 5.423458 46 H 3.343305 3.696015 4.801432 5.513837 5.284456 47 H 4.029760 4.760909 5.692081 6.023537 5.463822 48 H 2.683914 3.213669 3.976105 4.305798 3.920730 31 32 33 34 35 31 C 0.000000 32 H 6.489343 0.000000 33 H 3.048528 4.167461 0.000000 34 H 4.450441 4.852956 4.840763 0.000000 35 H 2.821996 7.141796 4.807027 3.539498 0.000000 36 H 7.849113 8.713697 8.574133 5.297236 5.226184 37 H 9.138975 8.313591 9.272704 5.686787 6.839972 38 H 11.035539 9.008070 10.863451 7.052125 8.963471 39 H 9.444600 7.169694 9.363371 5.000294 8.085556 40 H 7.131347 6.297367 7.466543 2.755908 5.626652 41 H 3.373418 5.187958 4.013968 3.191370 4.534781 42 H 3.394554 7.948902 4.651726 6.953909 6.064654 43 H 2.135921 8.019322 4.053707 6.574195 4.563264 44 H 2.791044 5.177312 2.742608 3.623889 2.606659 45 H 4.101253 4.599135 3.821752 2.526131 3.062051 46 H 4.282409 7.317265 6.161501 2.699384 3.063321 47 H 4.465109 8.551686 6.812291 3.959762 2.527980 48 H 3.114583 7.833276 5.678492 3.791660 2.481073 36 37 38 39 40 36 H 0.000000 37 H 2.321155 0.000000 38 H 4.728192 2.462203 0.000000 39 H 6.311302 4.961177 4.304307 0.000000 40 H 4.765931 4.301690 4.961601 2.477442 0.000000 41 H 8.273458 8.875835 10.159153 7.396770 5.502819 42 H 11.117828 12.270904 13.950577 11.630471 9.547865 43 H 9.708826 11.150391 13.123146 11.557775 9.251310 44 H 6.018392 7.075293 9.016317 8.243479 6.059507 45 H 4.815488 5.492577 7.294750 6.598255 4.528985 46 H 5.846476 6.913280 8.486628 6.390399 4.053801 47 H 5.426470 7.016545 8.912319 7.563743 5.172281 48 H 6.740907 8.147288 9.955614 8.097189 5.711349 41 42 43 44 45 41 H 0.000000 42 H 4.290660 0.000000 43 H 4.960189 2.535916 0.000000 44 H 4.461282 5.949597 4.497488 0.000000 45 H 4.572631 7.183805 6.066834 1.775023 0.000000 46 H 3.534087 6.476837 6.118617 4.772841 4.395164 47 H 4.928319 6.945817 6.044997 4.953632 4.849044 48 H 3.563998 5.209503 4.622852 4.450763 4.752758 46 47 48 46 H 0.000000 47 H 1.778636 0.000000 48 H 1.773149 1.774389 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319449 0.0727149 0.0650528 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0130195390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9543910441 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000513 -0.000244 0.000373 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157122 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001952 -0.000018322 0.000007763 2 9 0.000001797 0.000004738 0.000004001 3 9 -0.000001815 0.000001659 0.000002650 4 8 0.000013493 0.000029916 0.000039365 5 7 -0.000033717 0.000050638 0.000020802 6 7 0.000013142 -0.000021765 -0.000019151 7 7 -0.000002216 -0.000003942 -0.000002879 8 7 0.000002473 -0.000006117 -0.000003623 9 7 -0.015868910 0.009272238 -0.014472286 10 6 0.000001230 -0.000002500 -0.000000287 11 6 0.000002018 -0.000000252 -0.000004274 12 6 0.000010514 -0.000013362 -0.000014567 13 6 0.000002785 -0.000033026 -0.000003229 14 6 -0.000016190 0.000004431 -0.000001523 15 6 -0.000005539 -0.000003329 0.000001713 16 6 0.000006443 0.000009604 0.000004080 17 6 -0.000015278 -0.000003288 -0.000001041 18 6 0.000021197 -0.000008809 0.000003250 19 6 0.015524813 -0.009068044 0.014159621 20 6 -0.000042566 0.000028190 -0.000040666 21 6 0.000029351 -0.000038385 0.000071943 22 6 -0.000235478 0.000099229 0.000091560 23 6 0.000444441 -0.000266250 0.000409660 24 6 0.000040273 0.000010131 -0.000269571 25 6 0.000081770 -0.000009161 0.000027449 26 6 0.000021582 0.000015321 0.000005357 27 6 -0.000005656 -0.000013137 -0.000004156 28 6 0.000000956 -0.000004821 -0.000003390 29 6 0.000006250 0.000011942 0.000005248 30 6 -0.000003443 -0.000007403 -0.000003289 31 6 0.000002600 0.000001432 -0.000000045 32 1 -0.000000747 0.000000757 0.000000676 33 1 -0.000003404 0.000006824 0.000005532 34 1 -0.000017318 -0.000031413 -0.000022598 35 1 0.000011077 0.000011138 -0.000011677 36 1 0.000001717 0.000017280 0.000007065 37 1 0.000002074 -0.000011182 0.000005777 38 1 0.000004437 0.000000176 -0.000010344 39 1 -0.000008312 0.000004156 0.000006657 40 1 0.000004762 -0.000008464 0.000002867 41 1 0.000004622 0.000007712 0.000002781 42 1 -0.000004415 -0.000008603 -0.000003503 43 1 0.000000979 0.000001024 0.000000388 44 1 -0.000014078 -0.000017825 -0.000001465 45 1 0.000021536 0.000011871 0.000007305 46 1 0.000004454 0.000003945 -0.000006068 47 1 0.000004584 -0.000005192 0.000004813 48 1 -0.000006336 0.000000242 0.000001309 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868910 RMS 0.002727953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393159 RMS 0.001451282 Search for a local minimum. Step number 145 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 47 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312082 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31655 0.00001 0.00000 0.00002 0.00002 3.31657 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58093 0.00000 0.00000 0.00000 0.00000 2.58094 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66330 0.00000 0.00000 0.00000 0.00000 2.66330 R6 1.84283 -0.00001 0.00000 -0.00001 -0.00001 1.84281 R7 2.57168 0.00000 0.00000 0.00000 0.00000 2.57168 R8 2.55915 0.00000 0.00000 0.00000 0.00000 2.55916 R9 2.73525 -0.00000 0.00000 -0.00001 -0.00001 2.73524 R10 2.50380 -0.00000 0.00000 -0.00000 -0.00000 2.50380 R11 2.57876 0.00000 0.00000 0.00000 0.00000 2.57876 R12 2.49804 -0.00000 0.00000 -0.00001 -0.00001 2.49803 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61738 -0.00000 0.00000 -0.00000 -0.00000 2.61737 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94981 0.00000 0.00000 0.00000 0.00000 2.94982 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97286 0.00000 0.00000 0.00001 0.00001 2.97287 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91129 0.00000 0.00000 0.00000 0.00000 2.91129 R24 2.84912 0.00000 0.00000 0.00000 0.00000 2.84912 R25 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59522 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78241 -0.00003 0.00000 -0.00007 -0.00007 2.78235 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65621 0.00007 0.00000 0.00015 0.00015 2.65636 R34 2.65548 0.00007 0.00000 0.00014 0.00014 2.65562 R35 2.62265 -0.00007 0.00000 -0.00015 -0.00015 2.62250 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R37 2.65585 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65385 0.00020 0.00000 0.00043 0.00043 2.65428 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R43 2.64185 0.00000 0.00000 0.00000 0.00000 2.64185 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86826 0.00000 0.00000 0.00000 0.00000 1.86827 A3 1.91207 0.00000 0.00000 0.00000 0.00000 1.91208 A4 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A5 2.26503 -0.00000 0.00000 -0.00000 -0.00000 2.26503 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78653 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.96722 -0.00001 0.00000 -0.00001 -0.00001 1.96720 A9 2.01418 -0.00000 0.00000 -0.00000 -0.00000 2.01418 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14792 0.00000 0.00000 0.00000 0.00000 2.14792 A12 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A13 2.14234 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21194 0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95459 0.00000 0.00000 0.00000 0.00000 1.95459 A16 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A17 1.85671 -0.00000 0.00000 -0.00000 -0.00000 1.85671 A18 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A19 1.91604 0.00000 0.00000 0.00000 0.00000 1.91605 A20 1.90106 0.00000 0.00000 0.00000 0.00000 1.90106 A21 1.91837 -0.00000 0.00000 -0.00000 -0.00000 1.91837 A22 1.92489 0.00000 0.00000 0.00001 0.00001 1.92490 A23 1.86765 0.00000 0.00000 0.00000 0.00000 1.86765 A24 1.91657 0.00000 0.00000 0.00000 0.00000 1.91657 A25 1.90688 0.00000 0.00000 0.00001 0.00001 1.90689 A26 1.92889 -0.00001 0.00000 -0.00001 -0.00001 1.92887 A27 1.93801 0.00000 0.00000 0.00000 0.00000 1.93801 A28 1.92613 0.00001 0.00000 0.00001 0.00001 1.92614 A29 1.88491 -0.00000 0.00000 -0.00001 -0.00001 1.88490 A30 1.91512 -0.00000 0.00000 -0.00001 -0.00001 1.91511 A31 1.90625 0.00000 0.00000 0.00000 0.00000 1.90625 A32 1.89252 0.00000 0.00000 0.00000 0.00000 1.89252 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92717 A36 1.90215 -0.00000 0.00000 -0.00000 -0.00000 1.90215 A37 1.89432 -0.00000 0.00000 -0.00000 -0.00000 1.89432 A38 1.89422 0.00000 0.00000 0.00000 0.00000 1.89422 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98101 A40 2.13903 -0.00000 0.00000 -0.00001 -0.00001 2.13903 A41 2.16312 0.00000 0.00000 0.00000 0.00000 2.16312 A42 1.93157 -0.00001 0.00000 -0.00002 -0.00002 1.93155 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24102 0.00001 0.00000 0.00001 0.00001 2.24103 A45 1.98858 0.00001 0.00000 0.00002 0.00002 1.98860 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21059 -0.00000 0.00000 -0.00001 -0.00001 2.21058 A48 2.11818 -0.00002 0.00000 -0.00004 -0.00004 2.11814 A49 2.09342 -0.00002 0.00000 -0.00005 -0.00005 2.09337 A50 2.07158 0.00004 0.00000 0.00009 0.00009 2.07168 A51 2.11028 0.00001 0.00000 0.00003 0.00003 2.11031 A52 2.09620 0.00000 0.00000 0.00000 0.00000 2.09621 A53 2.07651 -0.00002 0.00000 -0.00003 -0.00003 2.07647 A54 2.09353 -0.00004 0.00000 -0.00009 -0.00009 2.09344 A55 2.10120 0.00002 0.00000 0.00005 0.00005 2.10125 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09613 A58 2.09967 -0.00000 0.00000 -0.00001 -0.00001 2.09966 A59 2.08737 0.00001 0.00000 0.00002 0.00002 2.08739 A60 2.09484 -0.00004 0.00000 -0.00009 -0.00009 2.09476 A61 2.08863 0.00002 0.00000 0.00004 0.00004 2.08866 A62 2.09971 0.00002 0.00000 0.00005 0.00005 2.09976 A63 2.10870 0.00001 0.00000 0.00003 0.00003 2.10873 A64 2.08061 0.00000 0.00000 0.00000 0.00000 2.08061 A65 2.09386 -0.00002 0.00000 -0.00003 -0.00003 2.09383 A66 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A67 2.13485 -0.00000 0.00000 -0.00001 -0.00001 2.13484 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09007 A71 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 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-0.00001 0.00189 D121 3.13359 -0.00000 0.00000 -0.00000 -0.00000 3.13359 D122 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00168 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D124 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032686 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-5.643421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012007 7.923309 6.659506 2 9 0 -2.051618 10.791087 2.834390 3 9 0 2.376406 9.529898 -0.064852 4 8 0 1.080393 8.396891 4.427298 5 7 0 1.116793 11.146019 5.107115 6 7 0 2.110565 10.852260 5.989218 7 7 0 2.785821 12.453707 4.523468 8 7 0 -0.511701 7.354464 6.481641 9 7 0 3.780448 4.329419 12.020748 10 6 0 3.081016 11.664565 5.596926 11 6 0 1.545875 12.093671 4.240034 12 6 0 -0.121095 10.396027 5.121210 13 6 0 -0.070260 9.166044 4.161416 14 6 0 -1.365238 8.292014 4.345746 15 6 0 -1.340096 7.063312 3.416731 16 6 0 -1.495749 7.843562 5.779270 17 6 0 -2.217223 7.248181 8.039832 18 6 0 -0.890603 7.016810 7.770360 19 6 0 3.002207 4.784147 11.310971 20 6 0 0.108483 6.452893 8.693211 21 6 0 -0.128014 6.389067 10.077387 22 6 0 0.813966 5.841830 10.937101 23 6 0 2.027472 5.349281 10.426588 24 6 0 2.278377 5.418221 9.046314 25 6 0 1.327715 5.964217 8.193688 26 6 0 0.043722 9.656932 2.718686 27 6 0 1.171419 9.352080 1.950708 28 6 0 1.279066 9.839249 0.653778 29 6 0 0.298817 10.634526 0.072544 30 6 0 -0.831140 10.947028 0.827815 31 6 0 -0.935686 10.456590 2.121550 32 1 0 4.033994 11.694325 6.106620 33 1 0 0.928449 12.476580 3.439898 34 1 0 0.969439 8.014957 5.317681 35 1 0 -2.229620 8.912768 4.097860 36 1 0 -2.763284 7.040765 8.947994 37 1 0 -1.048093 6.788270 10.491239 38 1 0 0.624132 5.799809 12.004077 39 1 0 3.215751 5.041702 8.651558 40 1 0 1.519793 6.011775 7.128384 41 1 0 1.961463 8.746995 2.374067 42 1 0 0.425045 10.996052 -0.941190 43 1 0 -1.630421 11.562823 0.431654 44 1 0 -0.947030 11.054525 4.847784 45 1 0 -0.263788 10.057420 6.147659 46 1 0 -0.443307 6.472131 3.611723 47 1 0 -2.221372 6.437893 3.582437 48 1 0 -1.328645 7.376917 2.370115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876270 0.000000 3 F 8.765450 5.440919 0.000000 4 O 4.685591 4.251944 4.810693 0.000000 5 N 5.462853 3.915365 5.563067 2.832169 0.000000 6 N 5.938753 5.223070 6.202506 3.087019 1.360876 7 N 7.661722 5.386846 5.456094 4.401760 2.199170 8 N 2.570360 5.242534 7.478653 2.800311 4.349391 9 N 9.369973 12.655249 13.231706 9.027464 10.067741 10 C 7.228485 5.893938 6.091716 4.006023 2.089731 11 C 6.634761 4.076091 5.078854 3.730674 1.354248 12 C 4.103421 3.018698 5.820904 2.433440 1.447429 13 C 4.054468 2.885748 4.896929 1.409359 2.494743 14 C 2.863787 3.000114 5.914865 2.449237 3.858174 15 C 3.748396 3.839492 5.658432 2.942524 5.055907 16 C 1.755054 4.203477 7.210484 2.961504 4.264198 17 C 1.729965 6.298908 9.591328 5.024361 5.908437 18 C 2.560487 6.321149 8.853220 4.118921 5.307813 19 C 8.225645 11.553221 12.341926 8.008136 9.083833 20 C 4.004440 7.603404 9.555894 4.787666 5.991844 21 C 4.727920 8.691320 10.908802 6.116789 6.991547 22 C 6.104789 9.917694 11.708375 6.998347 7.887640 23 C 6.798005 10.192826 11.299098 6.795319 7.920119 24 C 6.321430 9.284640 9.996441 5.625206 7.047994 25 C 5.002494 7.964964 9.056342 4.490520 6.035105 26 C 5.279488 2.385402 3.633956 2.362572 3.012218 27 C 6.458732 3.638627 2.355015 2.655969 3.630992 28 C 7.625805 4.093228 1.347696 4.044666 4.643941 29 C 7.854956 3.629993 2.357001 4.957999 5.126170 30 C 6.921537 2.353768 3.618489 4.807643 4.706001 31 C 5.596576 1.365772 4.075422 3.690990 3.688031 32 H 8.010766 6.968357 6.746807 4.734655 3.132046 33 H 6.828276 3.476827 4.802373 4.200228 2.141374 34 H 4.202476 4.795875 5.765958 0.975175 3.141592 35 H 2.855379 2.270710 6.238950 3.366131 4.147828 36 H 2.465345 7.207464 10.669751 6.086840 6.830846 37 H 4.452802 8.698100 11.431307 6.624915 7.257100 38 H 6.804057 10.777554 12.753160 8.022505 8.740295 39 H 7.145411 9.728312 9.839929 5.801846 7.364196 40 H 4.940751 7.350863 8.053174 3.630112 5.532485 41 H 6.616559 4.527144 2.594887 2.261552 3.733408 42 H 8.889638 4.520052 2.593335 6.000482 6.089581 43 H 7.344453 2.558540 4.520394 5.773804 5.438828 44 H 4.165451 2.311551 6.124026 3.369016 2.082063 45 H 3.516977 3.835669 6.770835 2.742959 2.042984 46 H 4.241829 4.673788 5.551390 2.586798 5.149304 47 H 3.507124 4.420259 6.633459 3.931045 5.969458 48 H 4.640165 3.520624 4.928671 3.328034 5.260937 6 7 8 9 10 6 N 0.000000 7 N 2.273550 0.000000 8 N 4.399243 6.380468 0.000000 9 N 9.039652 11.099664 7.632506 0.000000 10 C 1.324955 1.364623 5.680432 9.775432 0.000000 11 C 2.218023 1.321903 5.631919 11.216793 2.093310 12 C 2.437600 3.611302 3.354765 9.981452 3.476925 13 C 3.307595 4.370013 2.976598 9.999499 4.270110 14 C 4.619207 5.880695 2.483863 10.054148 5.719154 15 C 5.734185 6.877821 3.188210 10.378981 6.743220 16 C 4.701260 6.415787 1.304182 8.896263 5.964905 17 C 5.993676 8.030739 2.312587 7.767813 7.317347 18 C 5.185572 7.322449 1.385054 6.863423 6.488390 19 C 8.120226 10.243982 6.502038 1.147266 8.944086 20 C 5.538442 7.782331 2.467489 5.391194 6.751626 21 C 6.453251 8.724466 3.742806 4.826476 7.629107 22 C 7.160106 9.420182 4.888413 3.501670 8.219564 23 C 7.069648 9.267944 5.102035 2.579610 8.019875 24 C 6.237208 8.379242 4.255716 3.505562 7.180482 25 C 5.418995 7.596715 2.871819 4.830615 6.504707 26 C 4.049325 4.312575 4.446311 11.352263 4.641122 27 C 4.409320 4.341138 5.229983 11.551617 4.721128 28 C 5.494043 4.907159 6.583691 12.877233 5.568978 29 C 6.191678 5.413440 7.245156 13.951190 6.270599 30 C 5.941607 5.386125 6.706288 13.796421 6.210012 31 C 4.939135 4.858735 5.367806 12.560981 5.447140 32 H 2.102959 2.154290 6.295902 9.448970 1.081130 33 H 3.245744 2.150460 6.128810 12.171324 3.153678 34 H 3.131042 4.861330 1.996203 8.149605 4.225681 35 H 5.116255 6.154189 3.325954 10.949893 6.166233 36 H 6.858298 8.925746 3.354240 7.720987 8.170987 37 H 6.838225 9.078016 4.084748 5.630289 8.048732 38 H 7.994703 10.242401 5.848450 3.482048 9.026806 39 H 6.486299 8.494927 4.894007 3.489652 7.294604 40 H 5.007694 7.063066 2.519535 5.645893 6.061090 41 H 4.186131 4.363394 4.992780 10.764857 4.489147 42 H 7.133878 6.128663 8.320882 14.957090 7.088586 43 H 6.736943 6.086034 7.454138 14.693765 6.991997 44 H 3.269965 3.999633 4.068102 10.909973 4.142283 45 H 2.508870 4.204796 2.734772 9.146530 3.751524 46 H 5.600025 6.858411 3.003268 9.651063 6.582040 47 H 6.636634 7.883371 3.488332 10.567525 7.713079 48 H 6.083098 6.880375 4.191963 11.336878 6.945599 11 12 13 14 15 11 C 0.000000 12 C 2.537175 0.000000 13 C 3.345008 1.560976 0.000000 14 C 4.789400 2.564392 1.573173 0.000000 15 C 5.857574 3.936776 2.566812 1.540587 0.000000 16 C 5.448317 2.972843 2.529511 1.507691 2.492911 17 C 7.216519 4.777137 4.830088 3.932142 4.709203 18 C 6.646364 4.362253 4.279795 3.685025 4.377019 19 C 10.273665 8.919717 8.930689 8.938348 9.293504 20 C 7.329070 5.325430 5.284912 4.945167 5.505655 21 C 8.331813 6.373340 6.535568 6.164710 6.803535 22 C 9.190861 7.445780 7.598826 7.361949 7.917574 23 C 9.164725 7.631056 7.630238 7.559550 7.963448 24 C 8.258240 6.778086 6.589726 6.605297 6.891435 25 C 7.297204 5.583916 5.335283 5.241879 5.580730 26 C 3.241707 2.519037 1.528213 2.548626 3.021437 27 C 3.591316 3.579455 2.542363 3.646173 3.700729 28 C 4.244389 4.714700 3.818038 4.797593 4.711660 29 C 4.588271 5.071709 4.360222 5.149437 5.159767 30 C 4.313726 4.386457 3.855352 4.439617 4.695186 31 C 3.650500 3.108888 2.564278 3.133201 3.654501 32 H 3.135978 4.463337 5.198166 6.620280 7.587004 33 H 1.080765 2.873509 3.532373 4.857176 5.869439 34 H 4.257877 2.626282 1.934664 2.544039 3.138979 35 H 4.938898 2.773658 2.175091 1.092675 2.162332 36 H 8.140369 5.734390 5.889016 4.969995 5.711466 37 H 8.599623 6.535476 6.832029 6.334739 7.085872 38 H 10.037066 8.309901 8.562771 8.295705 8.899278 39 H 8.484121 7.229571 6.925997 7.077429 7.228144 40 H 6.732957 5.093419 4.613087 4.611504 4.802193 41 H 3.854191 3.821407 2.738270 3.893773 3.849965 42 H 5.413511 6.116452 5.443423 6.202308 6.129734 43 H 4.987425 5.062748 4.699977 5.107703 5.407456 44 H 2.768349 1.091124 2.192301 2.838734 4.258192 45 H 3.325693 1.090236 2.185673 2.752589 4.192982 46 H 5.996110 4.216554 2.774616 2.168114 1.091671 47 H 6.827328 4.737701 3.522117 2.180222 1.093277 48 H 5.831572 4.259310 2.827237 2.177581 1.092650 16 17 18 19 20 16 C 0.000000 17 C 2.446456 0.000000 18 C 2.239232 1.373342 0.000000 19 C 7.758308 6.634324 5.716177 0.000000 20 C 3.605353 2.543284 1.472355 4.243939 0.000000 21 C 4.739205 3.042121 2.509577 3.727704 1.405684 22 C 5.995410 4.422680 3.783435 2.459039 2.430257 23 C 6.342877 5.226840 4.283848 1.432347 2.811596 24 C 5.549763 4.957033 3.771733 2.460620 2.429746 25 C 4.163328 3.773437 2.491605 3.730139 1.405296 26 C 3.876268 6.263270 5.776038 10.311354 6.779750 27 C 4.903804 7.279198 6.601043 10.575080 7.415960 28 C 6.160603 8.572716 7.957346 11.920530 8.801713 29 C 6.601263 9.015291 8.588304 12.955211 9.583224 30 C 5.881336 8.222888 7.978037 12.750381 9.107392 31 C 4.529956 6.852903 6.613862 11.494740 7.765733 32 H 6.746376 7.910956 6.992770 8.712084 7.040789 33 H 5.728373 7.641388 7.202149 11.199455 8.034579 34 H 2.513879 4.260618 3.235998 7.105618 3.817786 35 H 2.123419 4.279036 4.344523 9.820717 5.712702 36 H 3.505987 1.079797 2.212313 6.626980 2.942372 37 H 4.849401 2.754592 2.734999 4.592755 2.164036 38 H 6.886149 5.087860 4.658312 2.677164 3.413832 39 H 6.188593 5.895758 4.641088 2.680375 3.412962 40 H 3.777438 4.040387 2.689281 4.604200 2.152920 41 H 4.935982 7.197830 6.344116 9.831356 6.973380 42 H 7.667609 10.083991 9.667285 13.976586 10.656556 43 H 6.515216 8.766120 8.664305 13.629792 9.868561 44 H 3.388074 5.127457 4.984755 9.832950 6.089042 45 H 2.560197 3.909993 3.503051 8.070559 4.428435 46 H 2.772492 4.832927 4.217939 8.602283 5.111395 47 H 2.707121 4.530448 4.432244 9.473694 5.616802 48 H 3.444999 5.740369 5.429936 10.267310 6.549863 21 22 23 24 25 21 C 0.000000 22 C 1.387769 0.000000 23 C 2.418515 1.405640 0.000000 24 C 2.792198 2.428790 1.404586 0.000000 25 C 2.418257 2.793785 2.419431 1.388826 0.000000 26 C 8.053503 9.093439 9.050021 7.937205 6.727588 27 C 8.747050 9.654268 9.412532 8.188298 7.104706 28 C 10.133510 11.042754 10.780897 9.538279 8.477528 29 C 10.876718 11.885871 11.752799 10.566790 9.424617 30 C 10.335568 11.444085 11.473573 10.381740 9.151238 31 C 8.971756 10.103031 10.190120 9.147005 7.885129 32 H 7.825284 8.243411 7.933968 7.149369 6.671877 33 H 9.068087 10.012047 10.040921 9.114529 8.072721 34 H 5.148079 6.026984 5.858856 4.728536 3.550396 35 H 6.822064 8.091310 8.418673 7.551231 6.174496 36 H 2.940219 4.265057 5.291379 5.297231 4.297000 37 H 1.084981 2.135839 3.396170 3.876886 3.406211 38 H 2.150601 1.084546 2.158891 3.410352 3.878289 39 H 3.876744 3.410643 2.158088 1.084560 2.150664 40 H 3.399152 3.877293 3.402174 2.146209 1.083526 41 H 8.322673 9.114949 8.740247 7.463247 6.481781 42 H 11.955719 12.954191 12.793755 11.588670 10.468055 43 H 11.048310 12.209391 12.324244 11.280390 10.017192 44 H 7.055922 8.206893 8.515898 7.732970 6.502368 45 H 5.377547 6.470820 6.762076 6.032161 4.844939 46 H 6.473880 7.459168 7.335388 6.168717 4.938512 47 H 6.824142 7.978700 8.128970 7.151323 5.838153 48 H 7.862532 8.963288 8.959999 7.837010 6.554844 26 27 28 29 30 26 C 0.000000 27 C 1.398008 0.000000 28 C 2.413122 1.389586 0.000000 29 C 2.832461 2.435899 1.389671 0.000000 30 C 2.450535 2.795531 2.389651 1.394595 0.000000 31 C 1.398307 2.385167 2.727744 2.398768 1.387519 32 H 5.617058 5.563457 6.384702 7.175291 7.217601 33 H 3.041925 3.469758 3.852390 3.889559 3.501237 34 H 3.210578 3.628388 5.017559 5.901131 5.656679 35 H 2.761156 4.046026 5.003093 5.055751 4.097213 36 H 7.316276 8.353806 9.641894 10.053119 9.215714 37 H 8.356666 9.189126 10.559345 11.187362 10.522552 38 H 10.071384 10.676534 12.065459 12.877958 12.390340 39 H 8.158498 8.225572 9.525318 10.648365 10.604770 40 H 5.908586 6.171493 7.525159 8.523232 8.341509 41 H 2.150461 1.081448 2.148971 3.409424 3.876812 42 H 3.915781 3.409222 2.147433 1.083647 2.170204 43 H 3.415507 3.878817 3.388976 2.170865 1.083973 44 H 2.732748 3.972303 4.901232 4.952923 4.023075 45 H 3.465950 4.491294 5.710580 6.128345 5.423471 46 H 3.343302 3.696000 4.801405 5.513807 5.284435 47 H 4.029755 4.760888 5.692041 6.023490 5.463788 48 H 2.683907 3.213642 3.976059 4.305750 3.920700 31 32 33 34 35 31 C 0.000000 32 H 6.489259 0.000000 33 H 3.048508 4.167462 0.000000 34 H 4.450430 4.853007 4.840851 0.000000 35 H 2.821959 7.141781 4.806981 3.539492 0.000000 36 H 7.849096 8.713898 8.574153 5.297305 5.226184 37 H 9.138977 8.313957 9.272810 5.686906 6.839941 38 H 11.035533 9.008468 10.863566 7.052235 8.963408 39 H 9.444387 7.169632 9.363256 5.000090 8.085381 40 H 7.131209 6.297347 7.466480 2.755770 5.626538 41 H 3.373419 5.187879 4.014090 3.191372 4.534768 42 H 3.394553 7.948819 4.651807 6.953902 6.064597 43 H 2.135921 8.019235 4.053677 6.574183 4.563212 44 H 2.791058 5.177317 2.742591 3.623897 2.606635 45 H 4.101260 4.599138 3.821746 2.526137 3.062090 46 H 4.282402 7.317243 6.161546 2.699343 3.063323 47 H 4.465098 8.551677 6.812300 3.959731 2.527990 48 H 3.114576 7.833223 5.678510 3.791626 2.481068 36 37 38 39 40 36 H 0.000000 37 H 2.321042 0.000000 38 H 4.728023 2.462127 0.000000 39 H 6.311338 4.961380 4.304719 0.000000 40 H 4.765978 4.301834 4.961807 2.477373 0.000000 41 H 8.273511 8.875952 10.159304 7.396576 5.502729 42 H 11.117810 12.270941 13.950646 11.630268 9.547749 43 H 9.708782 11.150369 13.123122 11.557562 9.251172 44 H 6.018370 7.075291 9.016270 8.243269 6.059346 45 H 4.815554 5.492646 7.294744 6.598040 4.528821 46 H 5.846488 6.913281 8.486640 6.390209 4.053713 47 H 5.426447 7.016473 8.912242 7.563573 5.172198 48 H 6.740896 8.147262 9.955593 8.096993 5.711247 41 42 43 44 45 41 H 0.000000 42 H 4.290660 0.000000 43 H 4.960190 2.535916 0.000000 44 H 4.461312 5.949641 4.497510 0.000000 45 H 4.572632 7.183823 6.066848 1.775025 0.000000 46 H 3.534080 6.476798 6.118597 4.772831 4.395167 47 H 4.928308 6.945757 6.044962 4.953619 4.849070 48 H 3.563978 5.209444 4.622825 4.450761 4.752774 46 47 48 46 H 0.000000 47 H 1.778636 0.000000 48 H 1.773148 1.774388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320863 0.0727671 0.0651036 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8846868613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8260440956 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000562 0.000228 -0.000346 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120127 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003518 -0.000002535 -0.000024632 2 9 0.000004422 0.000006379 -0.000001228 3 9 0.000005708 -0.000000024 -0.000003099 4 8 0.000017532 0.000038359 0.000025845 5 7 -0.000026467 0.000052333 0.000020717 6 7 0.000011598 -0.000016939 -0.000023473 7 7 0.000006026 0.000000296 -0.000002469 8 7 -0.000005668 0.000004413 0.000001638 9 7 0.027139442 -0.015853420 0.024748751 10 6 -0.000001349 -0.000001777 -0.000002660 11 6 -0.000001473 -0.000005962 0.000000248 12 6 0.000004138 -0.000017160 -0.000012557 13 6 -0.000001761 -0.000041290 -0.000000734 14 6 -0.000014963 0.000000507 0.000000991 15 6 -0.000003762 0.000002427 -0.000001127 16 6 -0.000024807 0.000018605 0.000002529 17 6 0.000023394 -0.000014755 -0.000008376 18 6 -0.000037149 0.000005905 -0.000006493 19 6 -0.026548646 0.015514046 -0.024211242 20 6 0.000077807 -0.000036310 0.000069813 21 6 -0.000063170 0.000035414 -0.000128800 22 6 0.000402860 -0.000164959 -0.000155732 23 6 -0.000766173 0.000441779 -0.000701837 24 6 -0.000076455 -0.000034077 0.000459395 25 6 -0.000111583 0.000081919 -0.000037966 26 6 0.000024790 0.000015639 0.000008413 27 6 -0.000007081 -0.000011118 -0.000005500 28 6 -0.000007154 -0.000002617 0.000001574 29 6 0.000007693 0.000010952 0.000004401 30 6 -0.000004318 -0.000006904 -0.000002858 31 6 0.000000119 0.000001744 0.000001813 32 1 -0.000000444 0.000000856 0.000000660 33 1 -0.000003507 0.000006124 0.000005723 34 1 -0.000025049 -0.000040194 -0.000007083 35 1 0.000011417 0.000009445 -0.000011494 36 1 0.000005928 0.000015634 0.000002869 37 1 -0.000013000 -0.000000920 -0.000010947 38 1 -0.000008008 0.000001480 0.000017879 39 1 0.000015514 -0.000003460 -0.000010507 40 1 -0.000013079 -0.000000086 -0.000005818 41 1 0.000003597 0.000007074 0.000004215 42 1 -0.000004200 -0.000008206 -0.000003764 43 1 0.000000779 0.000001080 0.000000213 44 1 -0.000013362 -0.000017362 -0.000000778 45 1 0.000020169 0.000009083 0.000004989 46 1 0.000004379 0.000003668 -0.000005021 47 1 0.000004921 -0.000003664 0.000006543 48 1 -0.000006087 -0.000001421 -0.000003026 ------------------------------------------------------------------- Cartesian Forces: Max 0.027139442 RMS 0.004665077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004842 RMS 0.002481834 Search for a local minimum. Step number 146 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 48 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311989 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31657 -0.00002 0.00000 -0.00002 -0.00002 3.31655 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58094 -0.00000 0.00000 -0.00000 -0.00000 2.58093 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66330 -0.00000 0.00000 -0.00000 -0.00000 2.66330 R6 1.84281 0.00001 0.00000 0.00002 0.00002 1.84283 R7 2.57168 -0.00000 0.00000 -0.00000 -0.00000 2.57168 R8 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R9 2.73524 0.00001 0.00000 0.00001 0.00001 2.73525 R10 2.50380 0.00000 0.00000 0.00000 0.00000 2.50380 R11 2.57876 -0.00000 0.00000 -0.00000 -0.00000 2.57876 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49804 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61737 0.00000 0.00000 0.00000 0.00000 2.61738 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94982 -0.00000 0.00000 -0.00000 -0.00000 2.94982 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97287 -0.00000 0.00000 -0.00001 -0.00001 2.97286 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91129 -0.00000 0.00000 -0.00000 -0.00000 2.91129 R24 2.84912 -0.00000 0.00000 -0.00000 -0.00000 2.84912 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06486 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59522 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78235 0.00005 0.00000 0.00007 0.00007 2.78241 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65636 -0.00012 0.00000 -0.00014 -0.00014 2.65621 R34 2.65562 -0.00011 0.00000 -0.00014 -0.00014 2.65548 R35 2.62250 0.00012 0.00000 0.00015 0.00015 2.62265 R36 2.05032 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65585 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65428 -0.00034 0.00000 -0.00043 -0.00043 2.65385 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R43 2.64185 -0.00000 0.00000 -0.00000 -0.00000 2.64185 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86827 -0.00001 0.00000 -0.00001 -0.00001 1.86826 A3 1.91208 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A4 2.10176 0.00001 0.00000 0.00001 0.00001 2.10177 A5 2.26503 -0.00000 0.00000 -0.00000 -0.00000 2.26502 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A8 1.96720 0.00001 0.00000 0.00002 0.00002 1.96722 A9 2.01418 0.00000 0.00000 0.00000 0.00000 2.01418 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14792 -0.00000 0.00000 -0.00000 -0.00000 2.14792 A12 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14234 A14 2.21194 -0.00000 0.00000 -0.00000 -0.00000 2.21194 A15 1.95459 0.00000 0.00000 0.00000 0.00000 1.95460 A16 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90945 A17 1.85671 0.00000 0.00000 0.00000 0.00000 1.85671 A18 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A19 1.91605 -0.00000 0.00000 -0.00000 -0.00000 1.91604 A20 1.90106 0.00000 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0.00000 -0.00001 -0.00001 0.00189 D121 3.13359 -0.00000 0.00000 -0.00000 -0.00000 3.13359 D122 0.00168 -0.00000 0.00000 -0.00000 -0.00000 0.00168 D123 -0.00807 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D124 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032636 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.391445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012560 7.923749 6.658888 2 9 0 -2.051669 10.791504 2.833820 3 9 0 2.376499 9.529930 -0.065039 4 8 0 1.080027 8.397057 4.427009 5 7 0 1.116555 11.146206 5.106805 6 7 0 2.110273 10.852380 5.988945 7 7 0 2.785688 12.453808 4.523246 8 7 0 -0.512278 7.354767 6.481214 9 7 0 3.797718 4.318786 12.037363 10 6 0 3.080788 11.664634 5.596706 11 6 0 1.545732 12.093844 4.239755 12 6 0 -0.121375 10.396277 5.120820 13 6 0 -0.070547 9.166292 4.161030 14 6 0 -1.365599 8.292355 4.345251 15 6 0 -1.340465 7.063650 3.416240 16 6 0 -1.496253 7.843920 5.778766 17 6 0 -2.217892 7.248573 8.039276 18 6 0 -0.891273 7.017127 7.769912 19 6 0 3.001593 4.784033 11.311167 20 6 0 0.107744 6.453146 8.692853 21 6 0 -0.128792 6.389289 10.076943 22 6 0 0.813216 5.841955 10.936693 23 6 0 2.026554 5.349439 10.426362 24 6 0 2.277513 5.418379 9.046329 25 6 0 1.326950 5.964436 8.193507 26 6 0 0.043591 9.657174 2.718308 27 6 0 1.171328 9.352229 1.950426 28 6 0 1.279120 9.839375 0.653500 29 6 0 0.298983 10.634721 0.072175 30 6 0 -0.831012 10.947321 0.827350 31 6 0 -0.935704 10.456906 2.121082 32 1 0 4.033746 11.694332 6.106442 33 1 0 0.928362 12.476798 3.439597 34 1 0 0.968947 8.015105 5.317378 35 1 0 -2.229916 8.913167 4.097289 36 1 0 -2.764026 7.041196 8.947401 37 1 0 -1.048880 6.788509 10.490773 38 1 0 0.623321 5.799917 12.003670 39 1 0 3.214922 5.041817 8.651663 40 1 0 1.519155 6.011976 7.128222 41 1 0 1.961290 8.747088 2.373858 42 1 0 0.425321 10.996222 -0.941555 43 1 0 -1.630211 11.563175 0.431115 44 1 0 -0.947255 11.054822 4.847339 45 1 0 -0.264156 10.057674 6.147259 46 1 0 -0.443730 6.472411 3.611304 47 1 0 -2.221795 6.438291 3.581882 48 1 0 -1.328912 7.377249 2.369621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876318 0.000000 3 F 8.765441 5.440921 0.000000 4 O 4.685570 4.251958 4.810690 0.000000 5 N 5.462855 3.915344 5.563072 2.832186 0.000000 6 N 5.938781 5.223052 6.202457 3.087015 1.360875 7 N 7.661728 5.386783 5.456084 4.401792 2.199174 8 N 2.570354 5.242553 7.478622 2.800279 4.349380 9 N 9.397001 12.681348 13.253075 9.051830 10.091329 10 C 7.228508 5.893895 6.091661 4.006033 2.089732 11 C 6.634751 4.076031 5.078885 3.730708 1.354247 12 C 4.103412 3.018709 5.820916 2.433438 1.447433 13 C 4.054460 2.885765 4.896930 1.409358 2.494747 14 C 2.863785 3.000144 5.914858 2.449231 3.858176 15 C 3.748392 3.839521 5.658415 2.942518 5.055910 16 C 1.755043 4.203504 7.210471 2.961490 4.264199 17 C 1.729980 6.298949 9.591295 5.024317 5.908424 18 C 2.560506 6.321190 8.853189 4.118887 5.307807 19 C 8.226272 11.553812 12.342298 8.008619 9.084311 20 C 4.004495 7.603465 9.555863 4.787645 5.991849 21 C 4.727979 8.691363 10.908708 6.116709 6.991526 22 C 6.104919 9.917769 11.708249 6.998265 7.887628 23 C 6.798059 10.192873 11.299047 6.795302 7.920120 24 C 6.321521 9.284802 9.996583 5.625354 7.048097 25 C 5.002530 7.965042 9.056372 4.490559 6.035125 26 C 5.279487 2.385405 3.633961 2.362574 3.012206 27 C 6.458721 3.638627 2.355019 2.655965 3.630989 28 C 7.625800 4.093227 1.347700 4.044662 4.643938 29 C 7.854965 3.629991 2.357003 4.957999 5.126163 30 C 6.921559 2.353764 3.618492 4.807647 4.705987 31 C 5.596597 1.365770 4.075426 3.690996 3.688013 32 H 8.010799 6.968315 6.746724 4.734657 3.132047 33 H 6.828246 3.476746 4.802459 4.200271 2.141372 34 H 4.202427 4.795891 5.765961 0.975183 3.141643 35 H 2.855392 2.270744 6.238945 3.366127 4.147826 36 H 2.465352 7.207505 10.669717 6.086792 6.830826 37 H 4.452881 8.698188 11.431263 6.624870 7.257117 38 H 6.804188 10.777646 12.753053 8.022437 8.740299 39 H 7.145503 9.728473 9.840071 5.801992 7.364288 40 H 4.940808 7.350956 8.053201 3.630151 5.532498 41 H 6.616535 4.527144 2.594891 2.261542 3.733409 42 H 8.889648 4.520049 2.593335 6.000481 6.089577 43 H 7.344485 2.558534 4.520396 5.773808 5.438811 44 H 4.165430 2.311563 6.124059 3.369015 2.082063 45 H 3.516977 3.835698 6.770835 2.742943 2.042990 46 H 4.241820 4.673812 5.551361 2.586788 5.149308 47 H 3.507116 4.420295 6.633443 3.931035 5.969459 48 H 4.640166 3.520653 4.928659 3.328038 5.260943 6 7 8 9 10 6 N 0.000000 7 N 2.273550 0.000000 8 N 4.399250 6.380473 0.000000 9 N 9.061936 11.120464 7.659245 0.000000 10 C 1.324956 1.364622 5.680443 9.795792 0.000000 11 C 2.218018 1.321905 5.631909 11.239469 2.093307 12 C 2.437607 3.611308 3.354737 10.006685 3.476931 13 C 3.307589 4.370016 2.976576 10.024889 4.270105 14 C 4.619215 5.880694 2.483861 10.080559 5.719158 15 C 5.734185 6.877820 3.188214 10.404757 6.743217 16 C 4.701280 6.415794 1.304189 8.923157 5.964923 17 C 5.993688 8.030738 2.312565 7.794608 7.317360 18 C 5.185585 7.322458 1.385056 6.890488 6.488407 19 C 8.120673 10.244409 6.502646 1.173725 8.944496 20 C 5.538456 7.782348 2.467529 5.418223 6.751646 21 C 6.453242 8.724456 3.742790 4.852598 7.629102 22 C 7.160092 9.420166 4.888438 3.526864 8.219545 23 C 7.069656 9.267962 5.102078 2.606643 8.019893 24 C 6.237301 8.379366 4.255860 3.530780 7.180588 25 C 5.419011 7.596754 2.871886 4.856757 6.504735 26 C 4.049291 4.312547 4.446294 11.377022 4.641081 27 C 4.409275 4.341123 5.229954 11.574963 4.721081 28 C 5.493994 4.907132 6.583664 12.900100 5.568920 29 C 6.191633 5.413392 7.245138 13.974903 6.270535 30 C 5.941569 5.386063 6.706282 13.821252 6.209950 31 C 4.939103 4.858679 5.367802 12.586279 5.447088 32 H 2.102959 2.154289 6.295920 9.467323 1.081130 33 H 3.245739 2.150462 6.128791 12.194586 3.153675 34 H 3.131095 4.861406 1.996144 8.174529 4.225749 35 H 5.116264 6.154175 3.325957 10.976588 6.166231 36 H 6.858307 8.925740 3.354217 7.746990 8.170996 37 H 6.838256 9.078045 4.084746 5.655173 8.048766 38 H 7.994706 10.242403 5.848475 3.503096 9.026806 39 H 6.486367 8.495038 4.894140 3.510753 7.294688 40 H 5.007682 7.063087 2.519608 5.670838 6.061088 41 H 4.186084 4.363401 4.992741 10.787291 4.489109 42 H 7.133833 6.128616 8.320864 14.980437 7.088521 43 H 6.736908 6.085962 7.454138 14.718987 6.991934 44 H 3.269973 3.999633 4.068066 10.935510 4.142288 45 H 2.508891 4.204809 2.734740 9.172076 3.751543 46 H 5.600021 6.858417 3.003271 9.676077 6.582039 47 H 6.636637 7.883369 3.488338 10.593489 7.713078 48 H 6.083094 6.880369 4.191967 11.362295 6.945589 11 12 13 14 15 11 C 0.000000 12 C 2.537175 0.000000 13 C 3.345014 1.560975 0.000000 14 C 4.789394 2.564389 1.573170 0.000000 15 C 5.857573 3.936772 2.566809 1.540587 0.000000 16 C 5.448310 2.972828 2.529501 1.507690 2.492914 17 C 7.216501 4.777113 4.830065 3.932138 4.709197 18 C 6.646357 4.362234 4.279781 3.685037 4.377031 19 C 10.274129 8.920235 8.931220 8.938941 9.294084 20 C 7.329077 5.325429 5.284919 4.945208 5.505695 21 C 8.331791 6.373317 6.535531 6.164710 6.803520 22 C 9.190847 7.445783 7.598806 7.361983 7.917581 23 C 9.164731 7.631052 7.630242 7.559588 7.963489 24 C 8.258358 6.778182 6.589870 6.605463 6.891632 25 C 7.297236 5.583929 5.335330 5.241956 5.580829 26 C 3.241695 2.519037 1.528214 2.548625 3.021438 27 C 3.591330 3.579457 2.542360 3.646165 3.700717 28 C 4.244400 4.714709 3.818038 4.797587 4.711646 29 C 4.588262 5.071723 4.360227 5.149436 5.159759 30 C 4.313692 4.386470 3.855359 4.439623 4.695188 31 C 3.650460 3.108896 2.564287 3.133212 3.654512 32 H 3.135976 4.463343 5.198157 6.620285 7.586999 33 H 1.080764 2.873504 3.532384 4.857163 5.869438 34 H 4.257941 2.626293 1.934663 2.544014 3.138945 35 H 4.938878 2.773657 2.175088 1.092674 2.162329 36 H 8.140343 5.734360 5.888990 4.969988 5.711459 37 H 8.599640 6.535491 6.832030 6.334770 7.085883 38 H 10.037068 8.309917 8.562764 8.295748 8.899294 39 H 8.484233 7.229660 6.926138 7.077596 7.228348 40 H 6.732983 5.093437 4.613144 4.611601 4.802318 41 H 3.854222 3.821402 2.738261 3.893759 3.849949 42 H 5.413507 6.116469 5.443427 6.202306 6.129722 43 H 4.987380 5.062763 4.699986 5.107714 5.407463 44 H 2.768341 1.091123 2.192301 2.838720 4.258182 45 H 3.325695 1.090236 2.185670 2.752593 4.192981 46 H 5.996117 4.216548 2.774610 2.168113 1.091671 47 H 6.827323 4.737694 3.522112 2.180219 1.093277 48 H 5.831573 4.259315 2.827243 2.177585 1.092652 16 17 18 19 20 16 C 0.000000 17 C 2.446448 0.000000 18 C 2.239252 1.373333 0.000000 19 C 7.758929 6.634927 5.716782 0.000000 20 C 3.605407 2.543315 1.472390 4.244510 0.000000 21 C 4.739222 3.042170 2.509572 3.728199 1.405607 22 C 5.995474 4.422806 3.783492 2.459354 2.430239 23 C 6.342929 5.226875 4.283880 1.432921 2.811593 24 C 5.549912 4.957059 3.771796 2.460930 2.429729 25 C 4.163401 3.773421 2.491607 3.730627 1.405222 26 C 3.876262 6.263255 5.776030 10.311862 6.779757 27 C 4.903791 7.279167 6.601018 10.575526 7.415943 28 C 6.160592 8.572692 7.957324 11.920959 8.801697 29 C 6.601260 9.015285 8.588298 12.955678 9.583227 30 C 5.881341 8.222898 7.978046 12.750898 9.107415 31 C 4.529963 6.852914 6.613874 11.495279 7.765761 32 H 6.746401 7.910980 6.992796 8.712446 7.040812 33 H 5.728353 7.641355 7.202132 11.199934 8.034581 34 H 2.513841 4.260546 3.235940 7.106123 3.817751 35 H 2.123421 4.279051 4.344547 9.821327 5.712755 36 H 3.505975 1.079795 2.212298 6.627559 2.942390 37 H 4.849437 2.754648 2.734994 4.593180 2.163969 38 H 6.886215 5.087977 4.658358 2.677267 3.413800 39 H 6.188739 5.895784 4.641140 2.680470 3.412932 40 H 3.777530 4.040385 2.689286 4.604616 2.152854 41 H 4.935961 7.197782 6.344074 9.831760 6.973342 42 H 7.667605 10.083986 9.667278 13.977040 10.656557 43 H 6.515226 8.766144 8.664325 13.630330 9.868597 44 H 3.388045 5.127427 4.984731 9.833476 6.089041 45 H 2.560188 3.909970 3.503029 8.071081 4.428429 46 H 2.772496 4.832910 4.217942 8.602835 5.111423 47 H 2.707121 4.530446 4.432261 9.474292 5.616850 48 H 3.445004 5.740368 5.429949 10.267876 6.549902 21 22 23 24 25 21 C 0.000000 22 C 1.387849 0.000000 23 C 2.418450 1.405418 0.000000 24 C 2.791978 2.428386 1.404359 0.000000 25 C 2.418061 2.793563 2.419361 1.388904 0.000000 26 C 8.053465 9.093407 9.050018 7.937357 6.727639 27 C 8.746977 9.654183 9.412504 8.188446 7.104746 28 C 10.133440 11.042667 10.780864 9.538426 8.477567 29 C 10.876676 11.885823 11.752783 10.566942 9.424666 30 C 10.335558 11.444084 11.473579 10.381895 9.151296 31 C 8.971752 10.103043 10.190136 9.147161 7.885191 32 H 7.825285 8.243387 7.933990 7.149466 6.671903 33 H 9.068060 10.012035 10.040924 9.114654 8.072756 34 H 5.147988 6.026901 5.858842 4.728679 3.550427 35 H 6.822092 8.091380 8.418721 7.551388 6.174570 36 H 2.940290 4.265222 5.291411 5.297210 4.296958 37 H 1.084985 2.135933 3.396081 3.876669 3.406038 38 H 2.150653 1.084559 2.158679 3.409954 3.878079 39 H 3.876536 3.410245 2.157871 1.084572 2.150714 40 H 3.398978 3.877074 3.402078 2.146298 1.083528 41 H 8.322570 9.114823 8.740200 7.463388 6.481809 42 H 11.955675 12.954138 12.793734 11.588820 10.468102 43 H 11.048319 12.209416 12.324261 11.280547 10.017255 44 H 7.055908 8.206915 8.515893 7.733054 6.502374 45 H 5.377527 6.470834 6.762068 6.032226 4.844930 46 H 6.473839 7.459136 7.335420 6.168926 4.938617 47 H 6.824140 7.978732 8.129021 7.151516 5.838255 48 H 7.862516 8.963289 8.960036 7.837213 6.554944 26 27 28 29 30 26 C 0.000000 27 C 1.398008 0.000000 28 C 2.413124 1.389586 0.000000 29 C 2.832463 2.435899 1.389671 0.000000 30 C 2.450537 2.795529 2.389650 1.394595 0.000000 31 C 1.398309 2.385166 2.727744 2.398769 1.387520 32 H 5.617010 5.563394 6.384623 7.175208 7.217529 33 H 3.041933 3.469812 3.852450 3.889589 3.501220 34 H 3.210582 3.628391 5.017562 5.901135 5.656686 35 H 2.761154 4.046018 5.003088 5.055752 4.097221 36 H 7.316259 8.353773 9.641868 10.053113 9.215724 37 H 8.356670 9.189097 10.559323 11.187371 10.522591 38 H 10.071368 10.676466 12.065391 12.877931 12.390358 39 H 8.158650 8.225722 9.525466 10.648517 10.604925 40 H 5.908646 6.171535 7.525200 8.523286 8.341577 41 H 2.150459 1.081448 2.148972 3.409424 3.876811 42 H 3.915784 3.409222 2.147433 1.083647 2.170204 43 H 3.415509 3.878815 3.388975 2.170865 1.083973 44 H 2.732758 3.972319 4.901260 4.952958 4.023107 45 H 3.465950 4.491288 5.710582 6.128357 5.423489 46 H 3.343298 3.695982 4.801381 5.513790 5.284430 47 H 4.029757 4.760879 5.692030 6.023487 5.463797 48 H 2.683916 3.213639 3.976050 4.305744 3.920704 31 32 33 34 35 31 C 0.000000 32 H 6.489202 0.000000 33 H 3.048473 4.167460 0.000000 34 H 4.450437 4.853074 4.840910 0.000000 35 H 2.821969 7.141781 4.806948 3.539472 0.000000 36 H 7.849105 8.713921 8.574112 5.297231 5.226196 37 H 9.139019 8.313996 9.272820 5.686843 6.840004 38 H 11.035562 9.008463 10.863569 7.052164 8.963489 39 H 9.444542 7.169699 9.363383 5.000231 8.085539 40 H 7.131282 6.297330 7.466520 2.755796 5.626633 41 H 3.373417 5.187823 4.014160 3.191371 4.534755 42 H 3.394554 7.948733 4.651844 6.953907 6.064598 43 H 2.135921 8.019161 4.053637 6.574191 4.563225 44 H 2.791077 5.177324 2.742570 3.623899 2.606622 45 H 4.101275 4.599160 3.821739 2.526130 3.062105 46 H 4.282406 7.317238 6.161557 2.699306 3.063321 47 H 4.465113 8.551676 6.812291 3.959688 2.527988 48 H 3.114590 7.833207 5.678516 3.791607 2.481066 36 37 38 39 40 36 H 0.000000 37 H 2.321115 0.000000 38 H 4.728178 2.462199 0.000000 39 H 6.311323 4.961176 4.304307 0.000000 40 H 4.765956 4.301692 4.961600 2.477440 0.000000 41 H 8.273459 8.875891 10.159195 7.396720 5.502754 42 H 11.117805 12.270950 13.950613 11.630419 9.547800 43 H 9.708808 11.150430 13.123169 11.557718 9.251247 44 H 6.018334 7.075316 9.016307 8.243351 6.059364 45 H 4.815525 5.492663 7.294769 6.598095 4.528815 46 H 5.846471 6.913264 8.486616 6.390427 4.053842 47 H 5.426445 7.016492 8.912279 7.563777 5.172329 48 H 6.740895 8.147278 9.955605 8.097205 5.711370 41 42 43 44 45 41 H 0.000000 42 H 4.290660 0.000000 43 H 4.960189 2.535916 0.000000 44 H 4.461320 5.949680 4.497543 0.000000 45 H 4.572613 7.183838 6.066872 1.775026 0.000000 46 H 3.534055 6.476776 6.118596 4.772820 4.395160 47 H 4.928292 6.945749 6.044976 4.953604 4.849067 48 H 3.563973 5.209432 4.622831 4.450763 4.752781 46 47 48 46 H 0.000000 47 H 1.778636 0.000000 48 H 1.773148 1.774389 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319449 0.0727147 0.0650527 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0127464035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9541177794 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000512 -0.000244 0.000373 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157126 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001886 -0.000017898 0.000007899 2 9 0.000001556 0.000004283 0.000003814 3 9 -0.000001811 0.000001669 0.000002655 4 8 0.000012504 0.000028284 0.000038715 5 7 -0.000032731 0.000048941 0.000019595 6 7 0.000012841 -0.000021302 -0.000018669 7 7 -0.000002266 -0.000003846 -0.000002774 8 7 0.000002267 -0.000006833 -0.000003817 9 7 -0.015868935 0.009272080 -0.014472375 10 6 0.000001223 -0.000002454 -0.000000267 11 6 0.000001835 0.000000074 -0.000004006 12 6 0.000010327 -0.000012603 -0.000014402 13 6 0.000002956 -0.000031811 -0.000002907 14 6 -0.000015798 0.000004468 -0.000002224 15 6 -0.000005362 -0.000003202 0.000001528 16 6 0.000006793 0.000009599 0.000004108 17 6 -0.000015121 -0.000002551 -0.000000748 18 6 0.000021304 -0.000008434 0.000003316 19 6 0.015524745 -0.009068095 0.014159678 20 6 -0.000042707 0.000027899 -0.000040693 21 6 0.000029338 -0.000038389 0.000071959 22 6 -0.000235517 0.000099129 0.000091544 23 6 0.000444622 -0.000265848 0.000409718 24 6 0.000040511 0.000010665 -0.000269500 25 6 0.000081374 -0.000010078 0.000027330 26 6 0.000021733 0.000015017 0.000005302 27 6 -0.000005623 -0.000013036 -0.000004131 28 6 0.000001134 -0.000004501 -0.000003260 29 6 0.000005885 0.000011283 0.000004968 30 6 -0.000003344 -0.000007221 -0.000003211 31 6 0.000002626 0.000001513 -0.000000012 32 1 -0.000000775 0.000000810 0.000000724 33 1 -0.000003349 0.000006702 0.000005433 34 1 -0.000016476 -0.000029999 -0.000021918 35 1 0.000010630 0.000010793 -0.000010972 36 1 0.000001536 0.000016481 0.000006775 37 1 0.000002203 -0.000010903 0.000005797 38 1 0.000004404 0.000000105 -0.000010352 39 1 -0.000008344 0.000004082 0.000006649 40 1 0.000004900 -0.000008127 0.000002904 41 1 0.000004392 0.000007287 0.000002600 42 1 -0.000004136 -0.000008106 -0.000003290 43 1 0.000000966 0.000001001 0.000000378 44 1 -0.000014113 -0.000017721 -0.000001144 45 1 0.000021142 0.000011767 0.000007231 46 1 0.000004405 0.000003904 -0.000005983 47 1 0.000004524 -0.000005134 0.000004726 48 1 -0.000006381 0.000000252 0.000001310 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868935 RMS 0.002727953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393169 RMS 0.001451282 Search for a local minimum. Step number 147 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312075 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31655 0.00001 0.00000 0.00002 0.00002 3.31657 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58093 0.00000 0.00000 0.00000 0.00000 2.58094 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66330 0.00000 0.00000 0.00000 0.00000 2.66330 R6 1.84283 -0.00001 0.00000 -0.00001 -0.00001 1.84282 R7 2.57168 0.00000 0.00000 0.00000 0.00000 2.57168 R8 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R9 2.73525 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50380 -0.00000 0.00000 -0.00000 -0.00000 2.50380 R11 2.57876 0.00000 0.00000 0.00000 0.00000 2.57877 R12 2.49804 -0.00000 0.00000 -0.00001 -0.00001 2.49803 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61738 -0.00000 0.00000 -0.00000 -0.00000 2.61737 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94982 0.00000 0.00000 0.00000 0.00000 2.94982 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97286 0.00000 0.00000 0.00001 0.00001 2.97287 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91129 0.00000 0.00000 0.00000 0.00000 2.91129 R24 2.84912 0.00000 0.00000 0.00000 0.00000 2.84912 R25 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59522 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78241 -0.00003 0.00000 -0.00007 -0.00007 2.78235 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65621 0.00007 0.00000 0.00015 0.00015 2.65636 R34 2.65548 0.00007 0.00000 0.00014 0.00014 2.65562 R35 2.62265 -0.00007 0.00000 -0.00015 -0.00015 2.62250 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R37 2.65585 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65385 0.00020 0.00000 0.00043 0.00043 2.65428 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R43 2.64185 0.00000 0.00000 0.00000 0.00000 2.64185 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86826 0.00000 0.00000 0.00000 0.00000 1.86826 A3 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A4 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A5 2.26502 -0.00000 0.00000 -0.00000 -0.00000 2.26502 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78653 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.96722 -0.00001 0.00000 -0.00001 -0.00001 1.96720 A9 2.01418 -0.00000 0.00000 -0.00000 -0.00000 2.01418 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14792 0.00000 0.00000 0.00000 0.00000 2.14792 A12 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A13 2.14234 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21194 0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95460 0.00000 0.00000 0.00000 0.00000 1.95460 A16 1.90945 -0.00000 0.00000 -0.00000 -0.00000 1.90945 A17 1.85671 -0.00000 0.00000 -0.00000 -0.00000 1.85671 A18 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A19 1.91604 0.00000 0.00000 0.00000 0.00000 1.91604 A20 1.90106 0.00000 0.00000 0.00000 0.00000 1.90107 A21 1.91837 -0.00000 0.00000 -0.00000 -0.00000 1.91836 A22 1.92490 0.00000 0.00000 0.00001 0.00001 1.92490 A23 1.86765 0.00000 0.00000 0.00000 0.00000 1.86765 A24 1.91657 0.00000 0.00000 0.00000 0.00000 1.91657 A25 1.90689 0.00000 0.00000 0.00001 0.00001 1.90689 A26 1.92888 -0.00001 0.00000 -0.00001 -0.00001 1.92886 A27 1.93801 0.00000 0.00000 0.00000 0.00000 1.93801 A28 1.92614 0.00001 0.00000 0.00001 0.00001 1.92615 A29 1.88490 -0.00000 0.00000 -0.00001 -0.00001 1.88490 A30 1.91511 -0.00000 0.00000 -0.00001 -0.00001 1.91510 A31 1.90625 0.00000 0.00000 0.00000 0.00000 1.90625 A32 1.89253 0.00000 0.00000 0.00000 0.00000 1.89253 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92717 A36 1.90215 -0.00000 0.00000 -0.00000 -0.00000 1.90215 A37 1.89432 -0.00000 0.00000 -0.00000 -0.00000 1.89432 A38 1.89422 0.00000 0.00000 0.00000 0.00000 1.89423 A39 1.98100 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2.09613 A58 2.09967 -0.00000 0.00000 -0.00001 -0.00001 2.09966 A59 2.08737 0.00001 0.00000 0.00002 0.00002 2.08739 A60 2.09484 -0.00004 0.00000 -0.00009 -0.00009 2.09476 A61 2.08863 0.00002 0.00000 0.00004 0.00004 2.08866 A62 2.09971 0.00002 0.00000 0.00005 0.00005 2.09976 A63 2.10870 0.00001 0.00000 0.00003 0.00003 2.10873 A64 2.08061 0.00000 0.00000 0.00000 0.00000 2.08061 A65 2.09386 -0.00002 0.00000 -0.00003 -0.00003 2.09382 A66 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A67 2.13485 -0.00000 0.00000 -0.00001 -0.00001 2.13484 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09007 A71 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 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0.00000 0.01295 D29 -3.13914 0.00000 0.00000 0.00000 0.00000 -3.13914 D30 0.90113 0.00002 0.00000 0.00004 0.00004 0.90117 D31 3.02172 0.00002 0.00000 0.00005 0.00005 3.02177 D32 -1.14329 0.00002 0.00000 0.00004 0.00004 -1.14325 D33 3.03155 0.00002 0.00000 0.00004 0.00004 3.03159 D34 -1.13105 0.00002 0.00000 0.00004 0.00004 -1.13100 D35 0.98713 0.00002 0.00000 0.00003 0.00003 0.98716 D36 -1.15723 0.00002 0.00000 0.00004 0.00004 -1.15719 D37 0.96336 0.00002 0.00000 0.00005 0.00005 0.96341 D38 3.08154 0.00002 0.00000 0.00004 0.00004 3.08157 D39 -1.01846 0.00000 0.00000 0.00001 0.00001 -1.01846 D40 1.10917 0.00000 0.00000 0.00000 0.00000 1.10918 D41 -3.10804 0.00000 0.00000 0.00001 0.00001 -3.10803 D42 -3.13514 0.00000 0.00000 0.00001 0.00001 -3.13513 D43 -1.00750 0.00000 0.00000 0.00000 0.00000 -1.00750 D44 1.05847 0.00000 0.00000 0.00001 0.00001 1.05848 D45 1.04312 0.00000 0.00000 0.00001 0.00001 1.04313 D46 -3.11243 0.00000 0.00000 0.00000 0.00000 -3.11242 D47 -1.04646 0.00000 0.00000 0.00001 0.00001 -1.04645 D48 -0.03540 0.00001 0.00000 0.00002 0.00002 -0.03538 D49 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14031 D50 2.04080 0.00001 0.00000 0.00002 0.00002 2.04082 D51 -1.06411 0.00000 0.00000 0.00000 0.00000 -1.06411 D52 -2.13168 0.00001 0.00000 0.00001 0.00001 -2.13167 D53 1.04659 0.00000 0.00000 0.00000 0.00000 1.04659 D54 0.99871 -0.00000 0.00000 -0.00001 -0.00001 0.99871 D55 3.09767 -0.00000 0.00000 -0.00001 -0.00001 3.09766 D56 -1.08866 -0.00000 0.00000 -0.00000 -0.00000 -1.08866 D57 -1.13534 -0.00001 0.00000 -0.00001 -0.00001 -1.13536 D58 0.96361 -0.00001 0.00000 -0.00001 -0.00001 0.96360 D59 3.06047 -0.00001 0.00000 -0.00001 -0.00001 3.06046 D60 3.07551 -0.00001 0.00000 -0.00001 -0.00001 3.07550 D61 -1.10872 -0.00001 0.00000 -0.00001 -0.00001 -1.10873 D62 0.98814 -0.00001 0.00000 -0.00001 -0.00001 0.98813 D63 2.35388 0.00001 0.00000 0.00002 0.00002 2.35390 D64 -0.79644 0.00000 0.00000 0.00001 0.00001 -0.79643 D65 -1.78820 0.00001 0.00000 0.00002 0.00002 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-0.00002 0.02145 D103 -0.00102 -0.00000 0.00000 -0.00001 -0.00001 -0.00102 D104 3.12826 -0.00000 0.00000 -0.00001 -0.00001 3.12825 D105 -0.02660 0.00001 0.00000 0.00002 0.00002 -0.02658 D106 3.10515 0.00001 0.00000 0.00002 0.00002 3.10517 D107 -3.13273 0.00000 0.00000 0.00001 0.00001 -3.13272 D108 -0.00098 0.00000 0.00000 0.00001 0.00001 -0.00098 D109 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D110 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D111 0.01282 0.00000 0.00000 0.00000 0.00000 0.01282 D112 -3.12683 0.00000 0.00000 0.00000 0.00000 -3.12682 D113 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D114 -0.00183 0.00000 0.00000 0.00001 0.00001 -0.00182 D115 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D116 3.13781 0.00000 0.00000 0.00001 0.00001 3.13782 D117 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D118 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D119 -3.13977 -0.00000 0.00000 -0.00001 -0.00001 -3.13978 D120 0.00189 -0.00000 0.00000 -0.00001 -0.00001 0.00188 D121 3.13359 -0.00000 0.00000 -0.00000 -0.00000 3.13359 D122 0.00168 -0.00000 0.00000 -0.00000 -0.00000 0.00168 D123 -0.00807 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D124 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032685 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-5.642987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012021 7.923284 6.659494 2 9 0 -2.051556 10.791161 2.834450 3 9 0 2.376374 9.529812 -0.064868 4 8 0 1.080416 8.396883 4.427322 5 7 0 1.116810 11.146057 5.107102 6 7 0 2.110675 10.852267 5.989091 7 7 0 2.785766 12.453793 4.523350 8 7 0 -0.511706 7.354476 6.481656 9 7 0 3.780422 4.329419 12.020775 10 6 0 3.081076 11.664604 5.596742 11 6 0 1.545797 12.093754 4.240020 12 6 0 -0.121051 10.396021 5.121252 13 6 0 -0.070230 9.166049 4.161445 14 6 0 -1.365220 8.292034 4.345760 15 6 0 -1.340087 7.063334 3.416741 16 6 0 -1.495750 7.843572 5.779279 17 6 0 -2.217246 7.248148 8.039821 18 6 0 -0.890619 7.016796 7.770365 19 6 0 3.002180 4.784140 11.310994 20 6 0 0.108463 6.452881 8.693221 21 6 0 -0.128083 6.388959 10.077385 22 6 0 0.813895 5.841724 10.937103 23 6 0 2.027445 5.349267 10.426606 24 6 0 2.278396 5.418298 9.046345 25 6 0 1.327740 5.964296 8.193716 26 6 0 0.043750 9.656945 2.718716 27 6 0 1.171427 9.352059 1.950722 28 6 0 1.279056 9.839201 0.653781 29 6 0 0.298812 10.634487 0.072552 30 6 0 -0.831121 10.947030 0.827843 31 6 0 -0.935648 10.456620 2.121590 32 1 0 4.034104 11.694352 6.106343 33 1 0 0.928286 12.476695 3.439965 34 1 0 0.969417 8.014882 5.317671 35 1 0 -2.229587 8.912804 4.097864 36 1 0 -2.763313 7.040740 8.947981 37 1 0 -1.048203 6.788077 10.491227 38 1 0 0.624023 5.799631 12.004069 39 1 0 3.215804 5.041850 8.651602 40 1 0 1.519853 6.011919 7.128422 41 1 0 1.961469 8.746967 2.374077 42 1 0 0.425019 10.995979 -0.941196 43 1 0 -1.630396 11.562837 0.431688 44 1 0 -0.947017 11.054498 4.847869 45 1 0 -0.263683 10.057398 6.147705 46 1 0 -0.443300 6.472148 3.611728 47 1 0 -2.221365 6.437919 3.582448 48 1 0 -1.328637 7.376943 2.370126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876287 0.000000 3 F 8.765430 5.440919 0.000000 4 O 4.685609 4.251947 4.810696 0.000000 5 N 5.462914 3.915283 5.563094 2.832204 0.000000 6 N 5.938888 5.222993 6.202410 3.086983 1.360877 7 N 7.661785 5.386688 5.456098 4.401813 2.199171 8 N 2.570359 5.242524 7.478640 2.800313 4.349431 9 N 9.369978 12.655222 13.231712 9.027449 10.067783 10 C 7.228605 5.893816 6.091614 4.006018 2.089731 11 C 6.634785 4.075944 5.078948 3.730752 1.354249 12 C 4.103453 3.018683 5.820935 2.433436 1.447430 13 C 4.054485 2.885751 4.896928 1.409358 2.494747 14 C 2.863790 3.000126 5.914834 2.449241 3.858181 15 C 3.748376 3.839524 5.658374 2.942527 5.055916 16 C 1.755053 4.203477 7.210464 2.961515 4.264234 17 C 1.729965 6.298912 9.591315 5.024373 5.908508 18 C 2.560488 6.321145 8.853212 4.118927 5.307875 19 C 8.225649 11.553197 12.341931 8.008123 9.083880 20 C 4.004442 7.603392 9.555891 4.787665 5.991904 21 C 4.727921 8.691332 10.908829 6.116817 6.991670 22 C 6.104790 9.917698 11.708403 6.998366 7.887751 23 C 6.798009 10.192806 11.299103 6.795311 7.920174 24 C 6.321434 9.284600 9.996417 5.625168 7.047989 25 C 5.002499 7.964923 9.056310 4.490476 6.035091 26 C 5.279492 2.385403 3.633956 2.362575 3.012191 27 C 6.458728 3.638627 2.355015 2.655972 3.630998 28 C 7.625789 4.093228 1.347696 4.044669 4.643949 29 C 7.854937 3.629994 2.357001 4.958003 5.126160 30 C 6.921525 2.353768 3.618489 4.807647 4.705964 31 C 5.596577 1.365773 4.075422 3.690993 3.687979 32 H 8.010918 6.968235 6.746640 4.734626 3.132046 33 H 6.828245 3.476655 4.802596 4.200343 2.141375 34 H 4.202467 4.795872 5.765957 0.975176 3.141706 35 H 2.855398 2.270713 6.238904 3.366131 4.147813 36 H 2.465343 7.207463 10.669738 6.086850 6.830911 37 H 4.452804 8.698140 11.431359 6.624970 7.257277 38 H 6.804058 10.777570 12.753204 8.022538 8.740439 39 H 7.145416 9.728254 9.839883 5.801782 7.364143 40 H 4.940758 7.350804 8.053112 3.630028 5.532409 41 H 6.616559 4.527144 2.594888 2.261554 3.733431 42 H 8.889611 4.520052 2.593335 6.000486 6.089582 43 H 7.344440 2.558539 4.520394 5.773807 5.438781 44 H 4.165420 2.311539 6.124098 3.369015 2.082058 45 H 3.517063 3.835695 6.770842 2.742923 2.042986 46 H 4.241816 4.673812 5.551327 2.586796 5.149321 47 H 3.507087 4.420301 6.633395 3.931045 5.969468 48 H 4.640145 3.520667 4.928605 3.328043 5.260938 6 7 8 9 10 6 N 0.000000 7 N 2.273550 0.000000 8 N 4.399323 6.380542 0.000000 9 N 9.039735 11.099828 7.632507 0.000000 10 C 1.324955 1.364624 5.680524 9.775593 0.000000 11 C 2.218023 1.321903 5.631963 11.216889 2.093309 12 C 2.437602 3.611301 3.354744 9.981411 3.476925 13 C 3.307562 4.370006 2.976588 9.999479 4.270080 14 C 4.619218 5.880686 2.483858 10.054143 5.719155 15 C 5.734174 6.877812 3.188210 10.378984 6.743202 16 C 4.701336 6.415830 1.304183 8.896265 5.964975 17 C 5.993836 8.030843 2.312586 7.767818 7.317508 18 C 5.185706 7.322558 1.385054 6.863425 6.488537 19 C 8.120320 10.244146 6.502040 1.147266 8.944254 20 C 5.538571 7.782463 2.467490 5.391195 6.751790 21 C 6.453472 8.724680 3.742814 4.826476 7.629370 22 C 7.160307 9.420401 4.888419 3.501670 8.219823 23 C 7.069758 9.268105 5.102037 2.579610 8.020050 24 C 6.237223 8.379326 4.255712 3.505562 7.180557 25 C 5.419005 7.596776 2.871813 4.830616 6.504765 26 C 4.049237 4.312507 4.446303 11.352248 4.641021 27 C 4.409221 4.341113 5.229975 11.551611 4.721026 28 C 5.493944 4.907121 6.583678 12.877231 5.568863 29 C 6.191584 5.413355 7.245138 13.951184 6.270471 30 C 5.941517 5.385998 6.706271 13.796406 6.209879 31 C 4.939047 4.858608 5.367793 12.560962 5.447015 32 H 2.102958 2.154291 6.296012 9.449185 1.081130 33 H 3.245744 2.150460 6.128833 12.171404 3.153677 34 H 3.131138 4.861481 1.996177 8.149600 4.225807 35 H 5.116262 6.154138 3.325954 10.949892 6.166213 36 H 6.858464 8.925849 3.354240 7.720996 8.171157 37 H 6.838522 9.078282 4.084764 5.630287 8.049064 38 H 7.994950 10.242664 5.848459 3.482048 9.027118 39 H 6.486233 8.494958 4.894000 3.489653 7.294600 40 H 5.007605 7.063050 2.519523 5.645892 6.061048 41 H 4.186033 4.363416 4.992778 10.764855 4.489064 42 H 7.133791 6.128590 8.320861 14.957087 7.088465 43 H 6.736857 6.085884 7.454119 14.693748 6.991859 44 H 3.269979 3.999625 4.068037 10.909901 4.142290 45 H 2.508894 4.204804 2.734745 9.146446 3.751543 46 H 5.600007 6.858426 3.003276 9.651072 6.582029 47 H 6.636638 7.883362 3.488326 10.567524 7.713073 48 H 6.083063 6.880341 4.191964 11.336883 6.945549 11 12 13 14 15 11 C 0.000000 12 C 2.537173 0.000000 13 C 3.345022 1.560976 0.000000 14 C 4.789392 2.564393 1.573174 0.000000 15 C 5.857580 3.936777 2.566813 1.540588 0.000000 16 C 5.448336 2.972842 2.529514 1.507691 2.492908 17 C 7.216569 4.777153 4.830096 3.932141 4.709187 18 C 6.646425 4.362247 4.279794 3.685023 4.377012 19 C 10.273761 8.919680 8.930671 8.938344 9.293505 20 C 7.329146 5.325411 5.284904 4.945164 5.505651 21 C 8.331950 6.373371 6.535589 6.164716 6.803523 22 C 9.191000 7.445795 7.598839 7.361954 7.917564 23 C 9.164820 7.631025 7.630224 7.559547 7.963449 24 C 8.258279 6.778011 6.589684 6.605286 6.891445 25 C 7.297226 5.583835 5.335237 5.241866 5.580742 26 C 3.241689 2.519042 1.528213 2.548617 3.021433 27 C 3.591369 3.579472 2.542362 3.646154 3.700699 28 C 4.244440 4.714726 3.818038 4.797566 4.711613 29 C 4.588270 5.071738 4.360223 5.149408 5.159721 30 C 4.313661 4.386476 3.855353 4.439596 4.695161 31 C 3.650414 3.108892 2.564280 3.133193 3.654501 32 H 3.135978 4.463337 5.198125 6.620281 7.586977 33 H 1.080765 2.873506 3.532414 4.857163 5.869458 34 H 4.258021 2.626314 1.934660 2.544004 3.138915 35 H 4.938844 2.773659 2.175087 1.092675 2.162332 36 H 8.140410 5.734398 5.889021 4.969994 5.711454 37 H 8.599804 6.535557 6.832081 6.334758 7.085854 38 H 10.037236 8.309940 8.562798 8.295713 8.899263 39 H 8.484122 7.229462 6.925933 7.077412 7.228161 40 H 6.732923 5.093294 4.613009 4.611483 4.802219 41 H 3.854285 3.821418 2.738268 3.893759 3.849940 42 H 5.413526 6.116488 5.443424 6.202273 6.129675 43 H 4.987331 5.062765 4.699978 5.107684 5.407435 44 H 2.768330 1.091123 2.192300 2.838700 4.258172 45 H 3.325691 1.090236 2.185671 2.752617 4.192998 46 H 5.996141 4.216549 2.774612 2.168115 1.091671 47 H 6.827326 4.737701 3.522118 2.180223 1.093277 48 H 5.831568 4.259319 2.827245 2.177582 1.092650 16 17 18 19 20 16 C 0.000000 17 C 2.446454 0.000000 18 C 2.239233 1.373342 0.000000 19 C 7.758310 6.634329 5.716178 0.000000 20 C 3.605355 2.543286 1.472355 4.243940 0.000000 21 C 4.739212 3.042117 2.509578 3.727704 1.405684 22 C 5.995415 4.422678 3.783436 2.459039 2.430257 23 C 6.342879 5.226844 4.283850 1.432347 2.811598 24 C 5.549762 4.957040 3.771735 2.460620 2.429747 25 C 4.163326 3.773444 2.491606 3.730139 1.405296 26 C 3.876264 6.263271 5.776035 10.311342 6.779744 27 C 4.903796 7.279195 6.601040 10.575076 7.415957 28 C 6.160585 8.572705 7.957338 11.920528 8.801708 29 C 6.601241 9.015277 8.588292 12.955205 9.583215 30 C 5.881318 8.222877 7.978026 12.750367 9.107380 31 C 4.529947 6.852900 6.613855 11.494723 7.765722 32 H 6.746463 7.911159 6.992954 8.712306 7.040995 33 H 5.728365 7.641384 7.202172 11.199533 8.034622 34 H 2.513857 4.260611 3.235988 7.105613 3.817778 35 H 2.123424 4.279049 4.344530 9.820718 5.712706 36 H 3.505985 1.079797 2.212314 6.626989 2.942376 37 H 4.849415 2.754582 2.735002 4.592754 2.164037 38 H 6.886156 5.087855 4.658313 2.677164 3.413832 39 H 6.188589 5.895767 4.641089 2.680376 3.412962 40 H 3.777433 4.040399 2.689283 4.604199 2.152921 41 H 4.935978 7.197831 6.344117 9.831357 6.973382 42 H 7.667582 10.083971 9.667270 13.976583 10.656545 43 H 6.515197 8.766107 8.664291 13.629776 9.868547 44 H 3.388020 5.127411 4.984697 9.832880 6.088978 45 H 2.560225 3.910038 3.503047 8.070481 4.428396 46 H 2.772496 4.832916 4.217938 8.602291 5.111398 47 H 2.707110 4.530415 4.432226 9.473692 5.616790 48 H 3.444996 5.740354 5.429931 10.267314 6.549862 21 22 23 24 25 21 C 0.000000 22 C 1.387769 0.000000 23 C 2.418515 1.405640 0.000000 24 C 2.792197 2.428789 1.404586 0.000000 25 C 2.418256 2.793784 2.419431 1.388826 0.000000 26 C 8.053525 9.093454 9.050011 7.937170 6.727548 27 C 8.747076 9.654290 9.412530 8.188268 7.104671 28 C 10.133535 11.042776 10.780896 9.538250 8.477493 29 C 10.876738 11.885889 11.752794 10.566757 9.424579 30 C 10.335584 11.444097 11.473561 10.381703 9.151197 31 C 8.971772 10.103041 10.190107 9.146967 7.885088 32 H 7.825610 8.243739 7.934195 7.149474 6.671962 33 H 9.068175 10.012143 10.040993 9.114564 8.072735 34 H 5.148107 6.027007 5.858852 4.728498 3.550343 35 H 6.822081 8.091323 8.418676 7.551222 6.174486 36 H 2.940206 4.265051 5.291387 5.297247 4.297017 37 H 1.084981 2.135837 3.396169 3.876886 3.406211 38 H 2.150600 1.084546 2.158891 3.410351 3.878288 39 H 3.876743 3.410643 2.158088 1.084560 2.150664 40 H 3.399152 3.877292 3.402173 2.146207 1.083526 41 H 8.322703 9.114976 8.740249 7.463220 6.481750 42 H 11.955739 12.954210 12.793751 11.588638 10.468016 43 H 11.048323 12.209399 12.324230 11.280352 10.017151 44 H 7.055902 8.206862 8.515832 7.732868 6.502258 45 H 5.377567 6.470813 6.762009 6.032042 4.844819 46 H 6.473871 7.459162 7.335395 6.168736 4.938534 47 H 6.824107 7.978671 8.128964 7.151339 5.838173 48 H 7.862524 8.963283 8.960002 7.837020 6.554854 26 27 28 29 30 26 C 0.000000 27 C 1.398008 0.000000 28 C 2.413122 1.389585 0.000000 29 C 2.832460 2.435899 1.389671 0.000000 30 C 2.450535 2.795530 2.389651 1.394595 0.000000 31 C 1.398307 2.385167 2.727744 2.398768 1.387519 32 H 5.616936 5.563312 6.384537 7.175121 7.217442 33 H 3.041973 3.469916 3.852562 3.889658 3.501224 34 H 3.210575 3.628387 5.017558 5.901128 5.656676 35 H 2.761134 4.045994 5.003049 5.055703 4.097173 36 H 7.316274 8.353802 9.641882 10.053103 9.215699 37 H 8.356715 9.189178 10.559396 11.187409 10.522595 38 H 10.071413 10.676572 12.065498 12.877993 12.390367 39 H 8.158441 8.225519 9.525267 10.648311 10.604714 40 H 5.908519 6.171427 7.525095 8.523167 8.341444 41 H 2.150460 1.081448 2.148972 3.409424 3.876812 42 H 3.915781 3.409222 2.147433 1.083647 2.170204 43 H 3.415507 3.878816 3.388976 2.170865 1.083973 44 H 2.732777 3.972351 4.901299 4.952995 4.023132 45 H 3.465954 4.491293 5.710591 6.128370 5.423501 46 H 3.343294 3.695967 4.801355 5.513761 5.284410 47 H 4.029753 4.760859 5.691991 6.023442 5.463764 48 H 2.683910 3.213612 3.976005 4.305698 3.920674 31 32 33 34 35 31 C 0.000000 32 H 6.489120 0.000000 33 H 3.048453 4.167462 0.000000 34 H 4.450426 4.853123 4.840997 0.000000 35 H 2.821933 7.141767 4.806903 3.539467 0.000000 36 H 7.849090 8.714120 8.574133 5.297299 5.226196 37 H 9.139021 8.314360 9.272927 5.686961 6.839973 38 H 11.035557 9.008860 10.863684 7.052273 8.963426 39 H 9.444329 7.169640 9.363270 5.000027 8.085364 40 H 7.131144 6.297313 7.466458 2.755660 5.626519 41 H 3.373418 5.187746 4.014281 3.191373 4.534743 42 H 3.394552 7.948650 4.651921 6.953900 6.064543 43 H 2.135921 8.019075 4.053606 6.574180 4.563174 44 H 2.791090 5.177329 2.742553 3.623907 2.606598 45 H 4.101282 4.599163 3.821733 2.526136 3.062144 46 H 4.282398 7.317217 6.161602 2.699267 3.063323 47 H 4.465102 8.551668 6.812300 3.959660 2.527999 48 H 3.114582 7.833156 5.678533 3.791575 2.481061 36 37 38 39 40 36 H 0.000000 37 H 2.321002 0.000000 38 H 4.728009 2.462124 0.000000 39 H 6.311359 4.961380 4.304719 0.000000 40 H 4.766002 4.301836 4.961805 2.477370 0.000000 41 H 8.273512 8.876007 10.159346 7.396525 5.502664 42 H 11.117788 12.270987 13.950682 11.630216 9.547683 43 H 9.708765 11.150409 13.123146 11.557505 9.251108 44 H 6.018314 7.075314 9.016262 8.243143 6.059206 45 H 4.815592 5.492733 7.294766 6.597883 4.528654 46 H 5.846482 6.913265 8.486628 6.390237 4.053754 47 H 5.426421 7.016420 8.912202 7.563606 5.172245 48 H 6.740884 8.147251 9.955584 8.097009 5.711267 41 42 43 44 45 41 H 0.000000 42 H 4.290661 0.000000 43 H 4.960190 2.535916 0.000000 44 H 4.461349 5.949722 4.497563 0.000000 45 H 4.572614 7.183854 6.066885 1.775028 0.000000 46 H 3.534048 6.476739 6.118575 4.772810 4.395163 47 H 4.928282 6.945691 6.044942 4.953591 4.849092 48 H 3.563955 5.209375 4.622803 4.450760 4.752796 46 47 48 46 H 0.000000 47 H 1.778635 0.000000 48 H 1.773147 1.774389 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320863 0.0727669 0.0651034 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8843484163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8257055255 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000562 0.000228 -0.000346 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120131 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003455 -0.000002130 -0.000024502 2 9 0.000004196 0.000005952 -0.000001403 3 9 0.000005711 -0.000000018 -0.000003095 4 8 0.000016577 0.000036778 0.000025202 5 7 -0.000025498 0.000050668 0.000019535 6 7 0.000011302 -0.000016484 -0.000022999 7 7 0.000005977 0.000000390 -0.000002367 8 7 -0.000005861 0.000003740 0.000001456 9 7 0.027139438 -0.015853196 0.024748883 10 6 -0.000001359 -0.000001726 -0.000002636 11 6 -0.000001656 -0.000005636 0.000000518 12 6 0.000003928 -0.000016422 -0.000012370 13 6 -0.000001593 -0.000040098 -0.000000423 14 6 -0.000014584 0.000000522 0.000000323 15 6 -0.000003598 0.000002551 -0.000001305 16 6 -0.000024479 0.000018584 0.000002550 17 6 0.000023550 -0.000014029 -0.000008089 18 6 -0.000037055 0.000006241 -0.000006439 19 6 -0.026548731 0.015513629 -0.024211399 20 6 0.000077675 -0.000036585 0.000069791 21 6 -0.000063179 0.000035418 -0.000128784 22 6 0.000402849 -0.000165003 -0.000155738 23 6 -0.000766002 0.000442152 -0.000701791 24 6 -0.000076253 -0.000033618 0.000459457 25 6 -0.000111962 0.000081042 -0.000038081 26 6 0.000024910 0.000015320 0.000008349 27 6 -0.000007036 -0.000010997 -0.000005465 28 6 -0.000006983 -0.000002310 0.000001699 29 6 0.000007339 0.000010314 0.000004130 30 6 -0.000004216 -0.000006716 -0.000002777 31 6 0.000000135 0.000001806 0.000001838 32 1 -0.000000469 0.000000902 0.000000702 33 1 -0.000003450 0.000005998 0.000005620 34 1 -0.000024234 -0.000038823 -0.000006422 35 1 0.000010993 0.000009123 -0.000010818 36 1 0.000005754 0.000014865 0.000002591 37 1 -0.000012875 -0.000000652 -0.000010928 38 1 -0.000008040 0.000001410 0.000017870 39 1 0.000015485 -0.000003527 -0.000010513 40 1 -0.000012948 0.000000234 -0.000005783 41 1 0.000003376 0.000006666 0.000004041 42 1 -0.000003932 -0.000007727 -0.000003559 43 1 0.000000766 0.000001056 0.000000202 44 1 -0.000013383 -0.000017251 -0.000000480 45 1 0.000019795 0.000008974 0.000004914 46 1 0.000004332 0.000003629 -0.000004939 47 1 0.000004864 -0.000003609 0.000006460 48 1 -0.000006123 -0.000001412 -0.000003025 ------------------------------------------------------------------- Cartesian Forces: Max 0.027139438 RMS 0.004665075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004833 RMS 0.002481833 Search for a local minimum. Step number 148 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311993 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31657 -0.00002 0.00000 -0.00002 -0.00002 3.31655 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58094 -0.00000 0.00000 -0.00000 -0.00000 2.58093 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66330 -0.00000 0.00000 -0.00000 -0.00000 2.66330 R6 1.84282 0.00001 0.00000 0.00002 0.00002 1.84283 R7 2.57168 -0.00000 0.00000 -0.00000 -0.00000 2.57168 R8 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73525 R10 2.50380 0.00000 0.00000 0.00000 0.00000 2.50380 R11 2.57877 -0.00000 0.00000 -0.00000 -0.00000 2.57876 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49804 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61737 0.00000 0.00000 0.00000 0.00000 2.61738 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94982 -0.00000 0.00000 -0.00000 -0.00000 2.94982 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97287 -0.00000 0.00000 -0.00001 -0.00001 2.97286 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91129 -0.00000 0.00000 -0.00000 -0.00000 2.91129 R24 2.84912 -0.00000 0.00000 -0.00000 -0.00000 2.84912 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06486 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59522 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78235 0.00005 0.00000 0.00007 0.00007 2.78241 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65636 -0.00012 0.00000 -0.00014 -0.00014 2.65621 R34 2.65562 -0.00011 0.00000 -0.00014 -0.00014 2.65548 R35 2.62250 0.00012 0.00000 0.00015 0.00015 2.62265 R36 2.05032 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65585 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65428 -0.00034 0.00000 -0.00043 -0.00043 2.65385 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R43 2.64185 -0.00000 0.00000 -0.00000 -0.00000 2.64185 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86826 -0.00001 0.00000 -0.00001 -0.00001 1.86825 A3 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A4 2.10177 0.00001 0.00000 0.00001 0.00001 2.10177 A5 2.26502 -0.00000 0.00000 -0.00000 -0.00000 2.26502 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A8 1.96720 0.00001 0.00000 0.00002 0.00002 1.96722 A9 2.01418 0.00000 0.00000 0.00000 0.00000 2.01418 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14792 -0.00000 0.00000 -0.00000 -0.00000 2.14792 A12 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14234 A14 2.21194 -0.00000 0.00000 -0.00000 -0.00000 2.21194 A15 1.95460 0.00000 0.00000 0.00000 0.00000 1.95460 A16 1.90945 -0.00000 0.00000 -0.00000 -0.00000 1.90945 A17 1.85671 0.00000 0.00000 0.00000 0.00000 1.85672 A18 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A19 1.91604 -0.00000 0.00000 -0.00000 -0.00000 1.91604 A20 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A21 1.91836 0.00000 0.00000 0.00000 0.00000 1.91836 A22 1.92490 -0.00000 0.00000 -0.00000 -0.00000 1.92490 A23 1.86765 0.00000 0.00000 0.00000 0.00000 1.86765 A24 1.91657 -0.00000 0.00000 -0.00000 -0.00000 1.91657 A25 1.90689 -0.00000 0.00000 -0.00000 -0.00000 1.90689 A26 1.92886 0.00000 0.00000 0.00000 0.00000 1.92887 A27 1.93801 0.00000 0.00000 0.00000 0.00000 1.93801 A28 1.92615 -0.00001 0.00000 -0.00001 -0.00001 1.92614 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91510 0.00000 0.00000 0.00000 0.00000 1.91511 A31 1.90625 -0.00000 0.00000 -0.00000 -0.00000 1.90625 A32 1.89253 0.00000 0.00000 0.00000 0.00000 1.89253 A33 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92717 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90215 0.00000 0.00000 0.00000 0.00000 1.90215 A37 1.89432 -0.00000 0.00000 -0.00000 -0.00000 1.89432 A38 1.89423 0.00000 0.00000 0.00000 0.00000 1.89423 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13903 0.00001 0.00000 0.00001 0.00001 2.13904 A41 2.16312 -0.00001 0.00000 -0.00001 -0.00001 2.16311 A42 1.93155 0.00001 0.00000 0.00002 0.00002 1.93157 A43 2.11028 -0.00001 0.00000 -0.00001 -0.00001 2.11027 A44 2.24103 -0.00001 0.00000 -0.00001 -0.00001 2.24102 A45 1.98860 -0.00002 0.00000 -0.00002 -0.00002 1.98858 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21058 0.00001 0.00000 0.00001 0.00001 2.21059 A48 2.11814 0.00003 0.00000 0.00004 0.00004 2.11819 A49 2.09337 0.00004 0.00000 0.00005 0.00005 2.09342 A50 2.07167 -0.00007 0.00000 -0.00009 -0.00009 2.07158 A51 2.11031 -0.00002 0.00000 -0.00003 -0.00003 2.11028 A52 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A53 2.07647 0.00003 0.00000 0.00003 0.00003 2.07650 A54 2.09344 0.00007 0.00000 0.00009 0.00009 2.09353 A55 2.10125 -0.00004 0.00000 -0.00005 -0.00005 2.10120 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09613 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09966 0.00001 0.00000 0.00001 0.00001 2.09967 A59 2.08739 -0.00002 0.00000 -0.00002 -0.00002 2.08737 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09484 A61 2.08866 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09976 -0.00004 0.00000 -0.00005 -0.00005 2.09971 A63 2.10873 -0.00002 0.00000 -0.00003 -0.00003 2.10870 A64 2.08061 -0.00000 0.00000 -0.00000 -0.00000 2.08061 A65 2.09382 0.00002 0.00000 0.00003 0.00003 2.09385 A66 2.10450 -0.00000 0.00000 -0.00001 -0.00001 2.10450 A67 2.13484 0.00001 0.00000 0.00001 0.00001 2.13485 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12498 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0.00000 0.00000 0.00000 -3.13914 D30 0.90117 0.00002 0.00000 0.00003 0.00003 0.90120 D31 3.02177 0.00002 0.00000 0.00003 0.00003 3.02179 D32 -1.14325 0.00002 0.00000 0.00003 0.00003 -1.14322 D33 3.03159 0.00002 0.00000 0.00002 0.00002 3.03161 D34 -1.13100 0.00002 0.00000 0.00002 0.00002 -1.13098 D35 0.98716 0.00002 0.00000 0.00002 0.00002 0.98718 D36 -1.15719 0.00002 0.00000 0.00002 0.00002 -1.15716 D37 0.96341 0.00002 0.00000 0.00002 0.00002 0.96343 D38 3.08157 0.00002 0.00000 0.00002 0.00002 3.08160 D39 -1.01846 0.00000 0.00000 0.00000 0.00000 -1.01846 D40 1.10918 0.00000 0.00000 0.00000 0.00000 1.10918 D41 -3.10803 0.00000 0.00000 0.00000 0.00000 -3.10803 D42 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D43 -1.00750 0.00000 0.00000 0.00000 0.00000 -1.00749 D44 1.05848 0.00000 0.00000 0.00000 0.00000 1.05848 D45 1.04313 0.00000 0.00000 0.00000 0.00000 1.04313 D46 -3.11242 0.00000 0.00000 0.00000 0.00000 -3.11242 D47 -1.04645 0.00000 0.00000 0.00000 0.00000 -1.04645 D48 -0.03538 0.00001 0.00000 0.00001 0.00001 -0.03537 D49 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D50 2.04082 0.00001 0.00000 0.00001 0.00001 2.04083 D51 -1.06411 0.00000 0.00000 0.00000 0.00000 -1.06411 D52 -2.13167 0.00001 0.00000 0.00001 0.00001 -2.13166 D53 1.04659 0.00000 0.00000 0.00000 0.00000 1.04659 D54 0.99871 -0.00001 0.00000 -0.00001 -0.00001 0.99870 D55 3.09766 -0.00001 0.00000 -0.00001 -0.00001 3.09765 D56 -1.08866 -0.00001 0.00000 -0.00001 -0.00001 -1.08867 D57 -1.13536 -0.00000 0.00000 -0.00000 -0.00000 -1.13536 D58 0.96360 -0.00000 0.00000 -0.00000 -0.00000 0.96360 D59 3.06046 -0.00000 0.00000 -0.00000 -0.00000 3.06046 D60 3.07550 -0.00001 0.00000 -0.00001 -0.00001 3.07549 D61 -1.10873 -0.00001 0.00000 -0.00001 -0.00001 -1.10874 D62 0.98813 -0.00001 0.00000 -0.00001 -0.00001 0.98812 D63 2.35390 0.00001 0.00000 0.00001 0.00001 2.35392 D64 -0.79643 0.00001 0.00000 0.00001 0.00001 -0.79642 D65 -1.78817 0.00001 0.00000 0.00001 0.00001 -1.78816 D66 1.34467 0.00001 0.00000 0.00001 0.00001 1.34468 D67 0.29261 0.00001 0.00000 0.00001 0.00001 0.29262 D68 -2.85773 0.00001 0.00000 0.00001 0.00001 -2.85772 D69 -0.01303 0.00000 0.00000 0.00000 0.00000 -0.01303 D70 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D71 3.10116 0.00001 0.00000 0.00001 0.00001 3.10117 D72 -0.02903 0.00001 0.00000 0.00001 0.00001 -0.02902 D73 2.87593 0.00002 0.00000 0.00002 0.00002 2.87595 D74 -0.26616 0.00001 0.00000 0.00002 0.00002 -0.26614 D75 -0.27763 0.00002 0.00000 0.00002 0.00002 -0.27760 D76 2.86347 0.00002 0.00000 0.00002 0.00002 2.86349 D77 3.12878 0.00000 0.00000 0.00000 0.00000 3.12879 D78 -0.03423 0.00000 0.00000 0.00000 0.00000 -0.03423 D79 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D80 3.10785 0.00000 0.00000 0.00001 0.00001 3.10785 D81 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D82 0.00332 -0.00000 0.00000 -0.00000 -0.00000 0.00332 D83 0.00905 -0.00000 0.00000 -0.00000 -0.00000 0.00905 D84 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13876 D85 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-0.00000 0.00000 -0.00000 -0.00000 -0.00103 D104 3.12825 -0.00000 0.00000 -0.00000 -0.00000 3.12825 D105 -0.02658 0.00001 0.00000 0.00001 0.00001 -0.02656 D106 3.10517 0.00001 0.00000 0.00001 0.00001 3.10518 D107 -3.13272 0.00000 0.00000 0.00000 0.00000 -3.13272 D108 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14116 D110 0.00237 0.00000 0.00000 0.00000 0.00000 0.00238 D111 0.01282 0.00000 0.00000 0.00000 0.00000 0.01282 D112 -3.12682 0.00000 0.00000 0.00000 0.00000 -3.12682 D113 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D114 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D115 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D116 3.13782 0.00000 0.00000 0.00001 0.00001 3.13783 D117 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D119 -3.13978 -0.00000 0.00000 -0.00001 -0.00001 -3.13979 D120 0.00188 -0.00000 0.00000 -0.00001 -0.00001 0.00187 D121 3.13359 -0.00000 0.00000 -0.00000 -0.00000 3.13359 D122 0.00168 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.00807 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D124 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032636 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.391057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012573 7.923726 6.658876 2 9 0 -2.051607 10.791577 2.833879 3 9 0 2.376468 9.529844 -0.065054 4 8 0 1.080050 8.397049 4.427033 5 7 0 1.116572 11.146244 5.106791 6 7 0 2.110382 10.852387 5.988817 7 7 0 2.785633 12.453894 4.523128 8 7 0 -0.512282 7.354778 6.481228 9 7 0 3.797692 4.318785 12.037389 10 6 0 3.080847 11.664674 5.596523 11 6 0 1.545654 12.093926 4.239741 12 6 0 -0.121332 10.396272 5.120862 13 6 0 -0.070517 9.166297 4.161058 14 6 0 -1.365582 8.292375 4.345265 15 6 0 -1.340456 7.063672 3.416250 16 6 0 -1.496254 7.843931 5.778775 17 6 0 -2.217915 7.248540 8.039265 18 6 0 -0.891290 7.017113 7.769917 19 6 0 3.001567 4.784025 11.311189 20 6 0 0.107724 6.453134 8.692864 21 6 0 -0.128861 6.389180 10.076941 22 6 0 0.813146 5.841849 10.936694 23 6 0 2.026528 5.349424 10.426380 24 6 0 2.277533 5.418455 9.046360 25 6 0 1.326974 5.964515 8.193535 26 6 0 0.043619 9.657187 2.718339 27 6 0 1.171336 9.352208 1.950440 28 6 0 1.279111 9.839327 0.653503 29 6 0 0.298978 10.634683 0.072183 30 6 0 -0.830993 10.947323 0.827377 31 6 0 -0.935667 10.456936 2.121122 32 1 0 4.033854 11.694360 6.106167 33 1 0 0.928200 12.476913 3.439664 34 1 0 0.968926 8.015032 5.317368 35 1 0 -2.229885 8.913203 4.097294 36 1 0 -2.764055 7.041171 8.947388 37 1 0 -1.048988 6.788317 10.490761 38 1 0 0.623213 5.799739 12.003661 39 1 0 3.214975 5.041963 8.651706 40 1 0 1.519215 6.012119 7.128260 41 1 0 1.961295 8.747060 2.373869 42 1 0 0.425296 10.996149 -0.941561 43 1 0 -1.630186 11.563188 0.431149 44 1 0 -0.947242 11.054795 4.847424 45 1 0 -0.264051 10.057653 6.147303 46 1 0 -0.443724 6.472428 3.611308 47 1 0 -2.221789 6.438316 3.581893 48 1 0 -1.328905 7.377274 2.369632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876334 0.000000 3 F 8.765422 5.440922 0.000000 4 O 4.685587 4.251961 4.810693 0.000000 5 N 5.462915 3.915262 5.563098 2.832222 0.000000 6 N 5.938915 5.222977 6.202361 3.086979 1.360875 7 N 7.661791 5.386626 5.456088 4.401844 2.199175 8 N 2.570353 5.242544 7.478610 2.800281 4.349421 9 N 9.397005 12.681322 13.253081 9.051815 10.091373 10 C 7.228628 5.893774 6.091559 4.006029 2.089732 11 C 6.634774 4.075886 5.078979 3.730786 1.354248 12 C 4.103443 3.018694 5.820947 2.433435 1.447434 13 C 4.054476 2.885768 4.896930 1.409357 2.494751 14 C 2.863788 3.000155 5.914827 2.449236 3.858184 15 C 3.748372 3.839553 5.658357 2.942521 5.055919 16 C 1.755041 4.203505 7.210452 2.961501 4.264235 17 C 1.729980 6.298954 9.591282 5.024328 5.908495 18 C 2.560508 6.321185 8.853181 4.118893 5.307869 19 C 8.226276 11.553788 12.342303 8.008607 9.084360 20 C 4.004497 7.603453 9.555860 4.787644 5.991910 21 C 4.727980 8.691375 10.908735 6.116737 6.991649 22 C 6.104921 9.917773 11.708276 6.998284 7.887740 23 C 6.798062 10.192855 11.299051 6.795293 7.920175 24 C 6.321525 9.284762 9.996558 5.625316 7.048092 25 C 5.002535 7.965002 9.056340 4.490516 6.035112 26 C 5.279492 2.385406 3.633961 2.362577 3.012180 27 C 6.458717 3.638627 2.355019 2.655969 3.630994 28 C 7.625785 4.093227 1.347700 4.044666 4.643945 29 C 7.854947 3.629991 2.357003 4.958003 5.126152 30 C 6.921547 2.353764 3.618492 4.807650 4.705950 31 C 5.596598 1.365771 4.075426 3.690999 3.687961 32 H 8.010950 6.968194 6.746557 4.734629 3.132047 33 H 6.828216 3.476575 4.802680 4.200386 2.141372 34 H 4.202418 4.795888 5.765960 0.975184 3.141757 35 H 2.855411 2.270747 6.238900 3.366127 4.147811 36 H 2.465350 7.207504 10.669704 6.086802 6.830892 37 H 4.452882 8.698229 11.431315 6.624925 7.257294 38 H 6.804189 10.777663 12.753097 8.022470 8.740443 39 H 7.145508 9.728415 9.840024 5.801929 7.364236 40 H 4.940816 7.350898 8.053139 3.630067 5.532423 41 H 6.616535 4.527145 2.594892 2.261544 3.733431 42 H 8.889622 4.520049 2.593335 6.000485 6.089577 43 H 7.344472 2.558533 4.520396 5.773812 5.438764 44 H 4.165399 2.311551 6.124130 3.369014 2.082058 45 H 3.517062 3.835724 6.770842 2.742908 2.042992 46 H 4.241807 4.673835 5.551298 2.586786 5.149326 47 H 3.507080 4.420336 6.633380 3.931035 5.969469 48 H 4.640147 3.520694 4.928594 3.328048 5.260944 6 7 8 9 10 6 N 0.000000 7 N 2.273550 0.000000 8 N 4.399330 6.380547 0.000000 9 N 9.062020 11.120629 7.659247 0.000000 10 C 1.324955 1.364623 5.680535 9.795954 0.000000 11 C 2.218019 1.321905 5.631953 11.239565 2.093307 12 C 2.437609 3.611307 3.354716 10.006645 3.476931 13 C 3.307556 4.370009 2.976566 10.024869 4.270075 14 C 4.619227 5.880685 2.483857 10.080555 5.719159 15 C 5.734174 6.877811 3.188214 10.404759 6.743199 16 C 4.701356 6.415837 1.304189 8.923159 5.964993 17 C 5.993848 8.030842 2.312563 7.794613 7.317521 18 C 5.185719 7.322567 1.385057 6.890489 6.488554 19 C 8.120768 10.244573 6.502648 1.173725 8.944664 20 C 5.538586 7.782481 2.467529 5.418225 6.751810 21 C 6.453463 8.724670 3.742799 4.852598 7.629365 22 C 7.160293 9.420386 4.888444 3.526864 8.219805 23 C 7.069767 9.268124 5.102081 2.606643 8.020068 24 C 6.237317 8.379451 4.255857 3.530781 7.180664 25 C 5.419022 7.596816 2.871879 4.856757 6.504794 26 C 4.049203 4.312479 4.446285 11.377008 4.640981 27 C 4.409177 4.341098 5.229946 11.574957 4.720980 28 C 5.493895 4.907093 6.583651 12.900097 5.568805 29 C 6.191538 5.413307 7.245121 13.974896 6.270407 30 C 5.941478 5.385936 6.706265 13.821238 6.209817 31 C 4.939015 4.858554 5.367790 12.586260 5.446965 32 H 2.102958 2.154289 6.296031 9.467538 1.081130 33 H 3.245739 2.150461 6.128814 12.194668 3.153675 34 H 3.131190 4.861557 1.996117 8.174524 4.225875 35 H 5.116270 6.154124 3.325957 10.976587 6.166211 36 H 6.858472 8.925843 3.354217 7.747000 8.171166 37 H 6.838552 9.078311 4.084763 5.655171 8.049097 38 H 7.994953 10.242666 5.848484 3.503096 9.027118 39 H 6.486303 8.495070 4.894133 3.510754 7.294685 40 H 5.007595 7.063072 2.519596 5.670836 6.061047 41 H 4.185987 4.363424 4.992738 10.787289 4.489027 42 H 7.133746 6.128543 8.320843 14.980434 7.088400 43 H 6.736822 6.085812 7.454119 14.718969 6.991796 44 H 3.269987 3.999625 4.068001 10.935440 4.142295 45 H 2.508915 4.204817 2.734713 9.171994 3.751562 46 H 5.600005 6.858432 3.003279 9.676085 6.582028 47 H 6.636642 7.883360 3.488332 10.593487 7.713073 48 H 6.083059 6.880336 4.191969 11.362301 6.945540 11 12 13 14 15 11 C 0.000000 12 C 2.537173 0.000000 13 C 3.345028 1.560975 0.000000 14 C 4.789387 2.564389 1.573171 0.000000 15 C 5.857579 3.936774 2.566811 1.540588 0.000000 16 C 5.448329 2.972828 2.529503 1.507690 2.492911 17 C 7.216551 4.777128 4.830073 3.932137 4.709181 18 C 6.646418 4.362229 4.279781 3.685035 4.377023 19 C 10.274226 8.920199 8.931202 8.938937 9.294085 20 C 7.329153 5.325411 5.284911 4.945205 5.505691 21 C 8.331929 6.373348 6.535553 6.164717 6.803507 22 C 9.190986 7.445799 7.598819 7.361988 7.917571 23 C 9.164827 7.631022 7.630228 7.559585 7.963489 24 C 8.258399 6.778108 6.589828 6.605452 6.891642 25 C 7.297259 5.583850 5.335284 5.241943 5.580841 26 C 3.241678 2.519042 1.528214 2.548617 3.021434 27 C 3.591383 3.579474 2.542359 3.646146 3.700688 28 C 4.244451 4.714735 3.818038 4.797559 4.711600 29 C 4.588260 5.071751 4.360227 5.149408 5.159714 30 C 4.313627 4.386489 3.855361 4.439603 4.695163 31 C 3.650375 3.108900 2.564288 3.133204 3.654511 32 H 3.135975 4.463343 5.198117 6.620286 7.586972 33 H 1.080764 2.873502 3.532424 4.857150 5.869457 34 H 4.258083 2.626324 1.934659 2.543979 3.138883 35 H 4.938824 2.773658 2.175085 1.092674 2.162329 36 H 8.140385 5.734369 5.888995 4.969987 5.711447 37 H 8.599821 6.535572 6.832082 6.334788 7.085865 38 H 10.037238 8.309957 8.562792 8.295756 8.899279 39 H 8.484236 7.229552 6.926075 7.077578 7.228366 40 H 6.732951 5.093313 4.613066 4.611581 4.802344 41 H 3.854316 3.821414 2.738259 3.893745 3.849924 42 H 5.413520 6.116504 5.443428 6.202271 6.129663 43 H 4.987285 5.062780 4.699987 5.107695 5.407441 44 H 2.768322 1.091123 2.192299 2.838686 4.258162 45 H 3.325693 1.090236 2.185668 2.752621 4.192997 46 H 5.996148 4.216543 2.774606 2.168114 1.091672 47 H 6.827321 4.737695 3.522113 2.180220 1.093277 48 H 5.831569 4.259324 2.827251 2.177586 1.092652 16 17 18 19 20 16 C 0.000000 17 C 2.446447 0.000000 18 C 2.239253 1.373333 0.000000 19 C 7.758931 6.634931 5.716784 0.000000 20 C 3.605409 2.543317 1.472390 4.244511 0.000000 21 C 4.739229 3.042166 2.509573 3.728199 1.405608 22 C 5.995480 4.422805 3.783494 2.459354 2.430239 23 C 6.342932 5.226879 4.283882 1.432921 2.811594 24 C 5.549911 4.957066 3.771797 2.460930 2.429730 25 C 4.163398 3.773429 2.491608 3.730628 1.405222 26 C 3.876258 6.263256 5.776027 10.311849 6.779750 27 C 4.903782 7.279164 6.601015 10.575521 7.415940 28 C 6.160575 8.572681 7.957316 11.920957 8.801692 29 C 6.601239 9.015271 8.588286 12.955672 9.583218 30 C 5.881323 8.222888 7.978035 12.750885 9.107404 31 C 4.529954 6.852911 6.613867 11.495262 7.765751 32 H 6.746487 7.911183 6.992979 8.712669 7.041019 33 H 5.728345 7.641352 7.202156 11.200013 8.034625 34 H 2.513819 4.260539 3.235930 7.106118 3.817743 35 H 2.123426 4.279063 4.344554 9.821328 5.712759 36 H 3.505973 1.079795 2.212299 6.627568 2.942394 37 H 4.849451 2.754638 2.734998 4.593178 2.163970 38 H 6.886223 5.087973 4.658359 2.677267 3.413801 39 H 6.188734 5.895792 4.641140 2.680471 3.412932 40 H 3.777525 4.040397 2.689288 4.604615 2.152855 41 H 4.935957 7.197783 6.344075 9.831760 6.973344 42 H 7.667578 10.083966 9.667263 13.977036 10.656546 43 H 6.515207 8.766131 8.664311 13.630314 9.868583 44 H 3.387991 5.127381 4.984674 9.833408 6.088978 45 H 2.560216 3.910016 3.503026 8.071005 4.428392 46 H 2.772499 4.832899 4.217940 8.602842 5.111426 47 H 2.707110 4.530413 4.432243 9.474288 5.616838 48 H 3.445001 5.740353 5.429944 10.267880 6.549900 21 22 23 24 25 21 C 0.000000 22 C 1.387848 0.000000 23 C 2.418450 1.405418 0.000000 24 C 2.791977 2.428385 1.404359 0.000000 25 C 2.418060 2.793562 2.419361 1.388904 0.000000 26 C 8.053487 9.093423 9.050008 7.937322 6.727600 27 C 8.747003 9.654205 9.412502 8.188416 7.104711 28 C 10.133464 11.042689 10.780862 9.538397 8.477532 29 C 10.876696 11.885841 11.752778 10.566909 9.424627 30 C 10.335574 11.444096 11.473568 10.381859 9.151255 31 C 8.971769 10.103053 10.190122 9.147123 7.885150 32 H 7.825610 8.243715 7.934218 7.149572 6.671988 33 H 9.068149 10.012131 10.040997 9.114690 8.072771 34 H 5.148016 6.026924 5.858838 4.728641 3.550374 35 H 6.822109 8.091393 8.418723 7.551379 6.174560 36 H 2.940277 4.265217 5.291419 5.297226 4.296976 37 H 1.084985 2.135931 3.396080 3.876669 3.406038 38 H 2.150652 1.084559 2.158679 3.409954 3.878079 39 H 3.876536 3.410245 2.157871 1.084572 2.150714 40 H 3.398977 3.877073 3.402077 2.146297 1.083528 41 H 8.322600 9.114849 8.740202 7.463361 6.481777 42 H 11.955695 12.954157 12.793730 11.588789 10.468063 43 H 11.048332 12.209426 12.324247 11.280509 10.017214 44 H 7.055888 8.206886 8.515828 7.732954 6.502267 45 H 5.377548 6.470828 6.762002 6.032109 4.844812 46 H 6.473830 7.459130 7.335427 6.168945 4.938639 47 H 6.824105 7.978703 8.129015 7.151532 5.838274 48 H 7.862509 8.963284 8.960038 7.837223 6.554954 26 27 28 29 30 26 C 0.000000 27 C 1.398008 0.000000 28 C 2.413123 1.389586 0.000000 29 C 2.832463 2.435898 1.389670 0.000000 30 C 2.450537 2.795529 2.389650 1.394595 0.000000 31 C 1.398309 2.385166 2.727744 2.398769 1.387520 32 H 5.616889 5.563251 6.384458 7.175039 7.217370 33 H 3.041981 3.469969 3.852621 3.889686 3.501206 34 H 3.210580 3.628390 5.017560 5.901133 5.656683 35 H 2.761132 4.045987 5.003045 5.055706 4.097182 36 H 7.316258 8.353770 9.641857 10.053097 9.215711 37 H 8.356719 9.189149 10.559374 11.187418 10.522635 38 H 10.071398 10.676503 12.065429 12.877965 12.390386 39 H 8.158593 8.225669 9.525415 10.648463 10.604869 40 H 5.908579 6.171469 7.525135 8.523221 8.341513 41 H 2.150458 1.081448 2.148972 3.409424 3.876811 42 H 3.915784 3.409221 2.147433 1.083647 2.170204 43 H 3.415509 3.878815 3.388975 2.170865 1.083973 44 H 2.732787 3.972366 4.901326 4.953028 4.023163 45 H 3.465954 4.491286 5.710592 6.128381 5.423518 46 H 3.343290 3.695948 4.801332 5.513744 5.284405 47 H 4.029755 4.760850 5.691981 6.023439 5.463773 48 H 2.683918 3.213610 3.975997 4.305692 3.920678 31 32 33 34 35 31 C 0.000000 32 H 6.489064 0.000000 33 H 3.048419 4.167460 0.000000 34 H 4.450434 4.853189 4.841055 0.000000 35 H 2.821944 7.141767 4.806871 3.539447 0.000000 36 H 7.849099 8.714142 8.574092 5.297225 5.226208 37 H 9.139063 8.314398 9.272938 5.686898 6.840035 38 H 11.035587 9.008855 10.863688 7.052202 8.963508 39 H 9.444485 7.169708 9.363397 5.000168 8.085522 40 H 7.131218 6.297297 7.466499 2.755686 5.626615 41 H 3.373417 5.187691 4.014350 3.191371 4.534731 42 H 3.394554 7.948564 4.651957 6.953905 6.064545 43 H 2.135921 8.019002 4.053565 6.574187 4.563188 44 H 2.791110 5.177335 2.742534 3.623908 2.606585 45 H 4.101297 4.599184 3.821726 2.526129 3.062158 46 H 4.282402 7.317213 6.161613 2.699231 3.063321 47 H 4.465116 8.551668 6.812291 3.959617 2.527996 48 H 3.114596 7.833142 5.678539 3.791558 2.481059 36 37 38 39 40 36 H 0.000000 37 H 2.321075 0.000000 38 H 4.728165 2.462196 0.000000 39 H 6.311344 4.961175 4.304307 0.000000 40 H 4.765981 4.301693 4.961599 2.477437 0.000000 41 H 8.273460 8.875946 10.159236 7.396668 5.502688 42 H 11.117784 12.270996 13.950650 11.630366 9.547734 43 H 9.708791 11.150470 13.123193 11.557661 9.251184 44 H 6.018280 7.075340 9.016301 8.243226 6.059225 45 H 4.815564 5.492751 7.294793 6.597939 4.528649 46 H 5.846465 6.913249 8.486605 6.390456 4.053883 47 H 5.426419 7.016439 8.912238 7.563809 5.172376 48 H 6.740882 8.147267 9.955596 8.097220 5.711390 41 42 43 44 45 41 H 0.000000 42 H 4.290661 0.000000 43 H 4.960189 2.535916 0.000000 44 H 4.461357 5.949760 4.497595 0.000000 45 H 4.572595 7.183869 6.066909 1.775029 0.000000 46 H 3.534024 6.476717 6.118574 4.772799 4.395156 47 H 4.928266 6.945684 6.044956 4.953576 4.849089 48 H 3.563951 5.209364 4.622809 4.450762 4.752804 46 47 48 46 H 0.000000 47 H 1.778635 0.000000 48 H 1.773147 1.774390 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319449 0.0727144 0.0650525 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0123738447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9537450976 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000512 -0.000244 0.000373 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157129 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001825 -0.000017503 0.000008026 2 9 0.000001337 0.000003871 0.000003645 3 9 -0.000001809 0.000001673 0.000002658 4 8 0.000011568 0.000026731 0.000038077 5 7 -0.000031771 0.000047294 0.000018429 6 7 0.000012548 -0.000020852 -0.000018200 7 7 -0.000002314 -0.000003753 -0.000002673 8 7 0.000002082 -0.000007479 -0.000003991 9 7 -0.015868954 0.009271942 -0.014472456 10 6 0.000001213 -0.000002401 -0.000000241 11 6 0.000001651 0.000000401 -0.000003735 12 6 0.000010106 -0.000011878 -0.000014205 13 6 0.000003122 -0.000030632 -0.000002602 14 6 -0.000015426 0.000004474 -0.000002873 15 6 -0.000005205 -0.000003080 0.000001354 16 6 0.000007110 0.000009568 0.000004124 17 6 -0.000014969 -0.000001833 -0.000000464 18 6 0.000021394 -0.000008121 0.000003367 19 6 0.015524678 -0.009068149 0.014159730 20 6 -0.000042835 0.000027636 -0.000040716 21 6 0.000029326 -0.000038390 0.000071975 22 6 -0.000235550 0.000099041 0.000091528 23 6 0.000444787 -0.000265480 0.000409770 24 6 0.000040729 0.000011157 -0.000269435 25 6 0.000081009 -0.000010924 0.000027220 26 6 0.000021835 0.000014691 0.000005233 27 6 -0.000005572 -0.000012904 -0.000004092 28 6 0.000001300 -0.000004201 -0.000003138 29 6 0.000005538 0.000010657 0.000004701 30 6 -0.000003240 -0.000007031 -0.000003129 31 6 0.000002637 0.000001566 0.000000009 32 1 -0.000000798 0.000000853 0.000000764 33 1 -0.000003291 0.000006575 0.000005328 34 1 -0.000015674 -0.000028651 -0.000021269 35 1 0.000010218 0.000010483 -0.000010312 36 1 0.000001366 0.000015727 0.000006503 37 1 0.000002325 -0.000010640 0.000005815 38 1 0.000004374 0.000000039 -0.000010360 39 1 -0.000008374 0.000004015 0.000006642 40 1 0.000005027 -0.000007816 0.000002938 41 1 0.000004176 0.000006890 0.000002430 42 1 -0.000003874 -0.000007637 -0.000003090 43 1 0.000000953 0.000000977 0.000000367 44 1 -0.000014126 -0.000017607 -0.000000860 45 1 0.000020779 0.000011655 0.000007157 46 1 0.000004360 0.000003865 -0.000005904 47 1 0.000004469 -0.000005080 0.000004646 48 1 -0.000006413 0.000000261 0.000001310 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868954 RMS 0.002727952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393177 RMS 0.001451282 Search for a local minimum. Step number 149 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312068 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31655 0.00001 0.00000 0.00002 0.00002 3.31657 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58093 0.00000 0.00000 0.00000 0.00000 2.58094 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66330 0.00000 0.00000 0.00000 0.00000 2.66330 R6 1.84283 -0.00001 0.00000 -0.00001 -0.00001 1.84282 R7 2.57168 0.00000 0.00000 0.00000 0.00000 2.57168 R8 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R9 2.73525 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50380 -0.00000 0.00000 -0.00000 -0.00000 2.50380 R11 2.57876 0.00000 0.00000 0.00000 0.00000 2.57877 R12 2.49804 -0.00000 0.00000 -0.00001 -0.00001 2.49803 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61738 -0.00000 0.00000 -0.00000 -0.00000 2.61737 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94982 0.00000 0.00000 0.00000 0.00000 2.94982 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97286 0.00000 0.00000 0.00001 0.00001 2.97287 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91129 0.00000 0.00000 0.00000 0.00000 2.91129 R24 2.84912 0.00000 0.00000 0.00000 0.00000 2.84912 R25 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59522 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78241 -0.00003 0.00000 -0.00007 -0.00007 2.78235 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65621 0.00007 0.00000 0.00015 0.00015 2.65636 R34 2.65548 0.00007 0.00000 0.00014 0.00014 2.65562 R35 2.62265 -0.00007 0.00000 -0.00015 -0.00015 2.62250 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R37 2.65585 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65385 0.00020 0.00000 0.00043 0.00043 2.65428 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R43 2.64185 0.00000 0.00000 0.00000 0.00000 2.64185 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86825 0.00000 0.00000 0.00000 0.00000 1.86826 A3 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A4 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A5 2.26502 -0.00000 0.00000 -0.00000 -0.00000 2.26502 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78653 0.00000 0.00000 0.00000 0.00000 1.78653 A8 1.96722 -0.00001 0.00000 -0.00001 -0.00001 1.96721 A9 2.01418 -0.00000 0.00000 -0.00000 -0.00000 2.01418 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14792 0.00000 0.00000 0.00000 0.00000 2.14792 A12 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A13 2.14234 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21194 0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95460 0.00000 0.00000 0.00000 0.00000 1.95460 A16 1.90945 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A17 1.85672 -0.00000 0.00000 -0.00000 -0.00000 1.85671 A18 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A19 1.91604 0.00000 0.00000 0.00000 0.00000 1.91604 A20 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A21 1.91836 -0.00000 0.00000 -0.00000 -0.00000 1.91836 A22 1.92490 0.00000 0.00000 0.00001 0.00001 1.92491 A23 1.86765 0.00000 0.00000 0.00000 0.00000 1.86766 A24 1.91657 0.00000 0.00000 0.00000 0.00000 1.91657 A25 1.90689 0.00000 0.00000 0.00001 0.00001 1.90690 A26 1.92887 -0.00001 0.00000 -0.00001 -0.00001 1.92886 A27 1.93801 0.00000 0.00000 0.00000 0.00000 1.93801 A28 1.92614 0.00001 0.00000 0.00001 0.00001 1.92615 A29 1.88490 -0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91511 -0.00000 0.00000 -0.00001 -0.00001 1.91510 A31 1.90625 0.00000 0.00000 0.00000 0.00000 1.90625 A32 1.89253 0.00000 0.00000 0.00000 0.00000 1.89254 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90215 -0.00000 0.00000 -0.00000 -0.00000 1.90215 A37 1.89432 0.00000 0.00000 0.00000 0.00000 1.89432 A38 1.89423 0.00000 0.00000 0.00000 0.00000 1.89423 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98101 A40 2.13904 -0.00000 0.00000 -0.00001 -0.00001 2.13904 A41 2.16311 0.00000 0.00000 0.00000 0.00000 2.16311 A42 1.93157 -0.00001 0.00000 -0.00002 -0.00002 1.93155 A43 2.11027 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24102 0.00001 0.00000 0.00001 0.00001 2.24103 A45 1.98858 0.00001 0.00000 0.00002 0.00002 1.98860 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21059 -0.00000 0.00000 -0.00001 -0.00001 2.21058 A48 2.11819 -0.00002 0.00000 -0.00004 -0.00004 2.11814 A49 2.09342 -0.00002 0.00000 -0.00005 -0.00005 2.09337 A50 2.07158 0.00004 0.00000 0.00009 0.00009 2.07167 A51 2.11028 0.00001 0.00000 0.00003 0.00003 2.11031 A52 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A53 2.07650 -0.00002 0.00000 -0.00003 -0.00003 2.07647 A54 2.09353 -0.00004 0.00000 -0.00009 -0.00009 2.09344 A55 2.10120 0.00002 0.00000 0.00005 0.00005 2.10125 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09613 A58 2.09967 -0.00000 0.00000 -0.00001 -0.00001 2.09966 A59 2.08737 0.00001 0.00000 0.00002 0.00002 2.08739 A60 2.09484 -0.00004 0.00000 -0.00009 -0.00009 2.09476 A61 2.08863 0.00002 0.00000 0.00004 0.00004 2.08866 A62 2.09971 0.00002 0.00000 0.00005 0.00005 2.09976 A63 2.10870 0.00001 0.00000 0.00003 0.00003 2.10873 A64 2.08061 0.00000 0.00000 0.00000 0.00000 2.08061 A65 2.09385 -0.00002 0.00000 -0.00003 -0.00003 2.09382 A66 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A67 2.13485 -0.00000 0.00000 -0.00001 -0.00001 2.13485 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09007 A71 2.10010 0.00000 0.00000 0.00000 0.00000 2.10011 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A82 2.05064 0.00000 0.00000 0.00000 0.00000 2.05065 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13966 -0.00000 0.00000 -0.00001 -0.00001 3.13965 A85 3.14456 0.00000 0.00000 0.00001 0.00001 3.14456 D1 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00048 D2 3.13319 -0.00000 0.00000 -0.00001 -0.00001 3.13319 D3 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00756 D4 -3.10901 -0.00001 0.00000 -0.00002 -0.00002 -3.10903 D5 1.16331 0.00002 0.00000 0.00005 0.00005 1.16336 D6 -0.95229 0.00002 0.00000 0.00005 0.00005 -0.95225 D7 -3.05111 0.00002 0.00000 0.00005 0.00005 -3.05106 D8 0.01089 0.00000 0.00000 0.00000 0.00000 0.01089 D9 3.06207 -0.00001 0.00000 -0.00002 -0.00002 3.06205 D10 -0.01326 -0.00000 0.00000 -0.00000 -0.00000 -0.01326 D11 3.12851 0.00000 0.00000 0.00000 0.00000 3.12851 D12 -3.05337 0.00001 0.00000 0.00002 0.00002 -3.05335 D13 0.08840 0.00001 0.00000 0.00003 0.00003 0.08843 D14 -1.58954 0.00002 0.00000 0.00005 0.00005 -1.58950 D15 2.55481 0.00002 0.00000 0.00005 0.00005 2.55486 D16 0.50386 0.00002 0.00000 0.00005 0.00005 0.50391 D17 1.44112 0.00001 0.00000 0.00002 0.00002 1.44113 D18 -0.69771 0.00001 0.00000 0.00002 0.00002 -0.69769 D19 -2.74867 0.00001 0.00000 0.00002 0.00002 -2.74865 D20 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00548 D21 3.12878 -0.00000 0.00000 -0.00000 -0.00000 3.12878 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13623 -0.00000 0.00000 -0.00000 -0.00000 -3.13623 D24 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D25 -3.13268 -0.00000 0.00000 -0.00000 -0.00000 -3.13268 D26 -0.00677 -0.00000 0.00000 -0.00000 -0.00000 -0.00678 D27 -3.14033 0.00000 0.00000 0.00001 0.00001 -3.14032 D28 0.01295 0.00000 0.00000 0.00000 0.00000 0.01295 D29 -3.13914 0.00000 0.00000 0.00000 0.00000 -3.13914 D30 0.90120 0.00002 0.00000 0.00004 0.00004 0.90124 D31 3.02179 0.00002 0.00000 0.00005 0.00005 3.02184 D32 -1.14322 0.00002 0.00000 0.00004 0.00004 -1.14319 D33 3.03161 0.00002 0.00000 0.00004 0.00004 3.03165 D34 -1.13098 0.00002 0.00000 0.00004 0.00004 -1.13094 D35 0.98718 0.00002 0.00000 0.00003 0.00003 0.98722 D36 -1.15716 0.00002 0.00000 0.00004 0.00004 -1.15712 D37 0.96343 0.00002 0.00000 0.00005 0.00005 0.96348 D38 3.08160 0.00002 0.00000 0.00004 0.00004 3.08163 D39 -1.01846 0.00000 0.00000 0.00001 0.00001 -1.01845 D40 1.10918 0.00000 0.00000 0.00000 0.00000 1.10918 D41 -3.10803 0.00000 0.00000 0.00001 0.00001 -3.10802 D42 -3.13513 0.00000 0.00000 0.00001 0.00001 -3.13512 D43 -1.00749 0.00000 0.00000 0.00000 0.00000 -1.00749 D44 1.05848 0.00000 0.00000 0.00001 0.00001 1.05849 D45 1.04313 0.00000 0.00000 0.00001 0.00001 1.04313 D46 -3.11242 0.00000 0.00000 0.00000 0.00000 -3.11242 D47 -1.04645 0.00000 0.00000 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-0.00001 0.00186 D121 3.13359 -0.00000 0.00000 -0.00000 -0.00000 3.13359 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.00807 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D124 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032685 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-5.642585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012034 7.923262 6.659483 2 9 0 -2.051494 10.791232 2.834507 3 9 0 2.376345 9.529727 -0.064882 4 8 0 1.080439 8.396876 4.427346 5 7 0 1.116827 11.146095 5.107087 6 7 0 2.110783 10.852276 5.988964 7 7 0 2.785709 12.453880 4.523232 8 7 0 -0.511710 7.354487 6.481671 9 7 0 3.780395 4.329415 12.020800 10 6 0 3.081133 11.664645 5.596560 11 6 0 1.545719 12.093836 4.240005 12 6 0 -0.121008 10.396017 5.121293 13 6 0 -0.070199 9.166054 4.161472 14 6 0 -1.365203 8.292054 4.345775 15 6 0 -1.340079 7.063356 3.416751 16 6 0 -1.495751 7.843584 5.779289 17 6 0 -2.217269 7.248116 8.039811 18 6 0 -0.890636 7.016782 7.770370 19 6 0 3.002154 4.784130 11.311016 20 6 0 0.108443 6.452868 8.693232 21 6 0 -0.128150 6.388850 10.077383 22 6 0 0.813825 5.841617 10.937104 23 6 0 2.027420 5.349251 10.426624 24 6 0 2.278415 5.418372 9.046376 25 6 0 1.327764 5.964374 8.193744 26 6 0 0.043779 9.656956 2.718746 27 6 0 1.171436 9.352037 1.950736 28 6 0 1.279048 9.839153 0.653784 29 6 0 0.298808 10.634448 0.072560 30 6 0 -0.831101 10.947032 0.827870 31 6 0 -0.935611 10.456649 2.121629 32 1 0 4.034211 11.694383 6.106071 33 1 0 0.928125 12.476809 3.440029 34 1 0 0.969397 8.014811 5.317663 35 1 0 -2.229557 8.912839 4.097870 36 1 0 -2.763342 7.040715 8.947969 37 1 0 -1.048310 6.787886 10.491216 38 1 0 0.623915 5.799453 12.004061 39 1 0 3.215857 5.041995 8.651644 40 1 0 1.519912 6.012060 7.128459 41 1 0 1.961474 8.746939 2.374087 42 1 0 0.424996 10.995908 -0.941202 43 1 0 -1.630370 11.562850 0.431720 44 1 0 -0.947005 11.054473 4.847953 45 1 0 -0.263579 10.057378 6.147749 46 1 0 -0.443295 6.472165 3.611732 47 1 0 -2.221359 6.437944 3.582461 48 1 0 -1.328631 7.376968 2.370137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876303 0.000000 3 F 8.765411 5.440920 0.000000 4 O 4.685625 4.251950 4.810699 0.000000 5 N 5.462973 3.915202 5.563119 2.832239 0.000000 6 N 5.939021 5.222919 6.202314 3.086948 1.360877 7 N 7.661847 5.386533 5.456101 4.401866 2.199172 8 N 2.570358 5.242515 7.478628 2.800315 4.349472 9 N 9.369982 12.655197 13.231716 9.027434 10.067828 10 C 7.228723 5.893696 6.091512 4.006014 2.089732 11 C 6.634808 4.075801 5.079040 3.730831 1.354250 12 C 4.103484 3.018669 5.820964 2.433433 1.447430 13 C 4.054501 2.885754 4.896928 1.409358 2.494751 14 C 2.863792 3.000137 5.914804 2.449246 3.858189 15 C 3.748357 3.839555 5.658318 2.942530 5.055925 16 C 1.755051 4.203478 7.210446 2.961526 4.264270 17 C 1.729965 6.298917 9.591302 5.024384 5.908579 18 C 2.560490 6.321141 8.853204 4.118933 5.307939 19 C 8.225653 11.553175 12.341936 8.008111 9.083930 20 C 4.004444 7.603381 9.555888 4.787664 5.991966 21 C 4.727922 8.691345 10.908856 6.116844 6.991795 22 C 6.104792 9.917703 11.708429 6.998385 7.887864 23 C 6.798012 10.192789 11.299107 6.795302 7.920231 24 C 6.321439 9.284561 9.996392 5.625129 7.047986 25 C 5.002503 7.964884 9.056278 4.490434 6.035079 26 C 5.279497 2.385404 3.633956 2.362579 3.012165 27 C 6.458724 3.638628 2.355015 2.655976 3.631003 28 C 7.625775 4.093229 1.347696 4.044672 4.643955 29 C 7.854920 3.629994 2.357001 4.958007 5.126148 30 C 6.921515 2.353768 3.618489 4.807650 4.705927 31 C 5.596579 1.365773 4.075422 3.690996 3.687926 32 H 8.011066 6.968114 6.746473 4.734600 3.132047 33 H 6.828215 3.476486 4.802815 4.200457 2.141375 34 H 4.202458 4.795869 5.765957 0.975176 3.141818 35 H 2.855415 2.270716 6.238860 3.366131 4.147799 36 H 2.465341 7.207464 10.669725 6.086859 6.830976 37 H 4.452805 8.698182 11.431411 6.625025 7.257455 38 H 6.804058 10.777588 12.753248 8.022570 8.740583 39 H 7.145421 9.728197 9.839835 5.801719 7.364093 40 H 4.940766 7.350746 8.053050 3.629945 5.532336 41 H 6.616558 4.527145 2.594888 2.261556 3.733453 42 H 8.889586 4.520052 2.593335 6.000490 6.089580 43 H 7.344428 2.558539 4.520394 5.773811 5.438734 44 H 4.165389 2.311527 6.124169 3.369014 2.082053 45 H 3.517147 3.835721 6.770848 2.742889 2.042989 46 H 4.241802 4.673834 5.551265 2.586793 5.149338 47 H 3.507050 4.420340 6.633333 3.931045 5.969477 48 H 4.640126 3.520707 4.928543 3.328053 5.260939 6 7 8 9 10 6 N 0.000000 7 N 2.273551 0.000000 8 N 4.399404 6.380616 0.000000 9 N 9.039821 11.099994 7.632509 0.000000 10 C 1.324955 1.364625 5.680616 9.775757 0.000000 11 C 2.218023 1.321902 5.632008 11.216987 2.093309 12 C 2.437604 3.611299 3.354725 9.981373 3.476924 13 C 3.307530 4.369999 2.976580 9.999460 4.270051 14 C 4.619230 5.880677 2.483854 10.054139 5.719155 15 C 5.734164 6.877803 3.188210 10.378986 6.743185 16 C 4.701412 6.415872 1.304183 8.896267 5.965045 17 C 5.993994 8.030946 2.312585 7.767822 7.317668 18 C 5.185840 7.322667 1.385054 6.863427 6.488685 19 C 8.120417 10.244311 6.502042 1.147266 8.944424 20 C 5.538702 7.782596 2.467490 5.391196 6.751954 21 C 6.453693 8.724893 3.742822 4.826476 7.629632 22 C 7.160509 9.420621 4.888426 3.501670 8.220082 23 C 7.069869 9.268268 5.102039 2.579610 8.020226 24 C 6.237242 8.379413 4.255709 3.505563 7.180635 25 C 5.419018 7.596838 2.871806 4.830616 6.504825 26 C 4.049150 4.312440 4.446294 11.352234 4.640921 27 C 4.409124 4.341089 5.229967 11.551606 4.720925 28 C 5.493846 4.907082 6.583665 12.877228 5.568749 29 C 6.191489 5.413270 7.245122 13.951177 6.270344 30 C 5.941427 5.385872 6.706255 13.796392 6.209746 31 C 4.938959 4.858484 5.367780 12.560944 5.446893 32 H 2.102958 2.154291 6.296123 9.449402 1.081130 33 H 3.245744 2.150459 6.128857 12.171487 3.153677 34 H 3.131232 4.861630 1.996151 8.149596 4.225932 35 H 5.116268 6.154088 3.325953 10.949892 6.166193 36 H 6.858629 8.925952 3.354240 7.721006 8.171325 37 H 6.838816 9.078548 4.084780 5.630285 8.049394 38 H 7.995198 10.242927 5.848467 3.482048 9.027428 39 H 6.486172 8.494991 4.893993 3.489654 7.294600 40 H 5.007521 7.063037 2.519511 5.645890 6.061010 41 H 4.185937 4.363440 4.992775 10.764853 4.488984 42 H 7.133702 6.128515 8.320842 14.957083 7.088343 43 H 6.736772 6.085734 7.454100 14.693731 6.991723 44 H 3.269993 3.999617 4.067974 10.909833 4.142296 45 H 2.508918 4.204811 2.734720 9.146367 3.751562 46 H 5.599992 6.858441 3.003285 9.651081 6.582019 47 H 6.636643 7.883354 3.488319 10.567522 7.713068 48 H 6.083029 6.880309 4.191965 11.336888 6.945502 11 12 13 14 15 11 C 0.000000 12 C 2.537171 0.000000 13 C 3.345037 1.560976 0.000000 14 C 4.789385 2.564393 1.573174 0.000000 15 C 5.857586 3.936778 2.566815 1.540589 0.000000 16 C 5.448356 2.972842 2.529516 1.507690 2.492904 17 C 7.216620 4.777169 4.830104 3.932140 4.709170 18 C 6.646487 4.362243 4.279793 3.685022 4.377004 19 C 10.273860 8.919646 8.930654 8.938340 9.293507 20 C 7.329223 5.325394 5.284897 4.945161 5.505648 21 C 8.332088 6.373403 6.535612 6.164723 6.803510 22 C 9.191140 7.445813 7.598853 7.361958 7.917554 23 C 9.164918 7.630997 7.630211 7.559544 7.963449 24 C 8.258321 6.777939 6.589643 6.605275 6.891455 25 C 7.297250 5.583758 5.335192 5.241854 5.580753 26 C 3.241672 2.519046 1.528213 2.548610 3.021429 27 C 3.591422 3.579488 2.542362 3.646137 3.700671 28 C 4.244490 4.714752 3.818037 4.797539 4.711567 29 C 4.588268 5.071764 4.360224 5.149380 5.159677 30 C 4.313595 4.386494 3.855355 4.439575 4.695136 31 C 3.650329 3.108897 2.564281 3.133185 3.654500 32 H 3.135977 4.463337 5.198085 6.620283 7.586951 33 H 1.080765 2.873503 3.532454 4.857150 5.869477 34 H 4.258162 2.626344 1.934657 2.543971 3.138855 35 H 4.938791 2.773660 2.175083 1.092675 2.162332 36 H 8.140452 5.734408 5.889026 4.969993 5.711441 37 H 8.599985 6.535639 6.832133 6.334776 7.085836 38 H 10.037407 8.309983 8.562826 8.295721 8.899248 39 H 8.484126 7.229357 6.925870 7.077394 7.228178 40 H 6.732892 5.093173 4.612932 4.611463 4.802244 41 H 3.854378 3.821430 2.738266 3.893745 3.849916 42 H 5.413537 6.116521 5.443425 6.202239 6.129617 43 H 4.987236 5.062782 4.699980 5.107665 5.407413 44 H 2.768312 1.091123 2.192298 2.838667 4.258152 45 H 3.325689 1.090236 2.185669 2.752645 4.193014 46 H 5.996173 4.216545 2.774608 2.168116 1.091671 47 H 6.827325 4.737702 3.522119 2.180224 1.093277 48 H 5.831565 4.259327 2.827253 2.177583 1.092650 16 17 18 19 20 16 C 0.000000 17 C 2.446453 0.000000 18 C 2.239235 1.373342 0.000000 19 C 7.758312 6.634333 5.716180 0.000000 20 C 3.605356 2.543288 1.472355 4.243942 0.000000 21 C 4.739219 3.042113 2.509580 3.727704 1.405685 22 C 5.995421 4.422677 3.783438 2.459039 2.430258 23 C 6.342882 5.226848 4.283852 1.432347 2.811599 24 C 5.549761 4.957047 3.771736 2.460620 2.429748 25 C 4.163323 3.773452 2.491606 3.730140 1.405296 26 C 3.876260 6.263272 5.776033 10.311330 6.779738 27 C 4.903787 7.279192 6.601037 10.575071 7.415955 28 C 6.160568 8.572695 7.957330 11.920526 8.801702 29 C 6.601221 9.015264 8.588281 12.955199 9.583206 30 C 5.881301 8.222867 7.978015 12.750355 9.107369 31 C 4.529938 6.852898 6.613848 11.494707 7.765712 32 H 6.746548 7.911361 6.993136 8.712530 7.041202 33 H 5.728358 7.641382 7.202197 11.199613 8.034667 34 H 2.513835 4.260604 3.235978 7.105609 3.817771 35 H 2.123428 4.279060 4.344537 9.820718 5.712710 36 H 3.505984 1.079797 2.212316 6.626998 2.942381 37 H 4.849429 2.754571 2.735006 4.592752 2.164039 38 H 6.886163 5.087851 4.658314 2.677165 3.413832 39 H 6.188584 5.895775 4.641089 2.680377 3.412963 40 H 3.777428 4.040411 2.689285 4.604197 2.152921 41 H 4.935975 7.197832 6.344119 9.831356 6.973383 42 H 7.667556 10.083953 9.667255 13.976579 10.656535 43 H 6.515178 8.766095 8.664278 13.629761 9.868534 44 H 3.387966 5.127366 4.984641 9.832814 6.088917 45 H 2.560253 3.910084 3.503045 8.070408 4.428361 46 H 2.772499 4.832905 4.217937 8.602299 5.111401 47 H 2.707099 4.530383 4.432208 9.473688 5.616777 48 H 3.444993 5.740339 5.429926 10.267318 6.549860 21 22 23 24 25 21 C 0.000000 22 C 1.387768 0.000000 23 C 2.418515 1.405641 0.000000 24 C 2.792197 2.428789 1.404586 0.000000 25 C 2.418255 2.793783 2.419431 1.388826 0.000000 26 C 8.053547 9.093470 9.050002 7.937134 6.727510 27 C 8.747102 9.654312 9.412528 8.188237 7.104636 28 C 10.133559 11.042799 10.780894 9.538220 8.477458 29 C 10.876759 11.885907 11.752789 10.566725 9.424541 30 C 10.335601 11.444110 11.473551 10.381667 9.151157 31 C 8.971790 10.103052 10.190094 9.146930 7.885048 32 H 7.825934 8.244067 7.934424 7.149582 6.672049 33 H 9.068265 10.012241 10.041067 9.114600 8.072752 34 H 5.148135 6.027030 5.858848 4.728460 3.550290 35 H 6.822097 8.091335 8.418678 7.551214 6.174477 36 H 2.940194 4.265046 5.291395 5.297263 4.297035 37 H 1.084980 2.135835 3.396168 3.876885 3.406211 38 H 2.150600 1.084546 2.158891 3.410351 3.878287 39 H 3.876743 3.410642 2.158088 1.084560 2.150664 40 H 3.399152 3.877291 3.402171 2.146205 1.083525 41 H 8.322733 9.115001 8.740250 7.463193 6.481718 42 H 11.955759 12.954229 12.793747 11.588606 10.467978 43 H 11.048337 12.209409 12.324217 11.280315 10.017110 44 H 7.055884 8.206836 8.515769 7.732770 6.502153 45 H 5.377589 6.470809 6.761946 6.031929 4.844704 46 H 6.473862 7.459156 7.335401 6.168755 4.938556 47 H 6.824071 7.978642 8.128957 7.151354 5.838191 48 H 7.862517 8.963277 8.960005 7.837030 6.554865 26 27 28 29 30 26 C 0.000000 27 C 1.398008 0.000000 28 C 2.413122 1.389585 0.000000 29 C 2.832460 2.435899 1.389671 0.000000 30 C 2.450535 2.795530 2.389651 1.394595 0.000000 31 C 1.398307 2.385166 2.727744 2.398768 1.387519 32 H 5.616816 5.563171 6.384374 7.174952 7.217284 33 H 3.042020 3.470071 3.852731 3.889753 3.501210 34 H 3.210573 3.628386 5.017557 5.901126 5.656673 35 H 2.761113 4.045964 5.003008 5.055659 4.097135 36 H 7.316274 8.353799 9.641871 10.053087 9.215687 37 H 8.356765 9.189230 10.559446 11.187456 10.522639 38 H 10.071443 10.676609 12.065536 12.878027 12.390395 39 H 8.158384 8.225466 9.525215 10.648258 10.604658 40 H 5.908452 6.171361 7.525030 8.523103 8.341381 41 H 2.150460 1.081448 2.148972 3.409425 3.876812 42 H 3.915781 3.409222 2.147433 1.083647 2.170203 43 H 3.415507 3.878816 3.388976 2.170865 1.083973 44 H 2.732805 3.972398 4.901364 4.953064 4.023188 45 H 3.465958 4.491290 5.710601 6.128393 5.423530 46 H 3.343286 3.695933 4.801305 5.513716 5.284384 47 H 4.029751 4.760831 5.691944 6.023396 5.463740 48 H 2.683912 3.213584 3.975954 4.305647 3.920648 31 32 33 34 35 31 C 0.000000 32 H 6.488982 0.000000 33 H 3.048400 4.167461 0.000000 34 H 4.450423 4.853238 4.841140 0.000000 35 H 2.821909 7.141753 4.806827 3.539442 0.000000 36 H 7.849084 8.714340 8.574115 5.297294 5.226207 37 H 9.139066 8.314760 9.273046 5.687015 6.840004 38 H 11.035582 9.009251 10.863805 7.052311 8.963444 39 H 9.444272 7.169652 9.363285 4.999965 8.085347 40 H 7.131081 6.297282 7.466438 2.755551 5.626501 41 H 3.373418 5.187616 4.014470 3.191374 4.534720 42 H 3.394552 7.948481 4.652031 6.953898 6.064492 43 H 2.135921 8.018916 4.053534 6.574176 4.563138 44 H 2.791123 5.177340 2.742517 3.623916 2.606561 45 H 4.101303 4.599187 3.821720 2.526134 3.062195 46 H 4.282393 7.317194 6.161657 2.699195 3.063323 47 H 4.465105 8.551661 6.812299 3.959591 2.528007 48 H 3.114588 7.833092 5.678556 3.791528 2.481054 36 37 38 39 40 36 H 0.000000 37 H 2.320963 0.000000 38 H 4.727995 2.462121 0.000000 39 H 6.311379 4.961379 4.304718 0.000000 40 H 4.766027 4.301838 4.961804 2.477367 0.000000 41 H 8.273512 8.876062 10.159386 7.396473 5.502599 42 H 11.117768 12.271034 13.950719 11.630163 9.547618 43 H 9.708750 11.150450 13.123171 11.557448 9.251046 44 H 6.018261 7.075341 9.016258 8.243020 6.059069 45 H 4.815631 5.492822 7.294791 6.597730 4.528491 46 H 5.846477 6.913250 8.486616 6.390265 4.053794 47 H 5.426394 7.016367 8.912161 7.563638 5.172291 48 H 6.740870 8.147240 9.955575 8.097024 5.711287 41 42 43 44 45 41 H 0.000000 42 H 4.290661 0.000000 43 H 4.960190 2.535916 0.000000 44 H 4.461387 5.949801 4.497615 0.000000 45 H 4.572596 7.183884 6.066922 1.775031 0.000000 46 H 3.534016 6.476680 6.118553 4.772788 4.395160 47 H 4.928257 6.945628 6.044922 4.953563 4.849114 48 H 3.563934 5.209309 4.622782 4.450759 4.752818 46 47 48 46 H 0.000000 47 H 1.778635 0.000000 48 H 1.773146 1.774389 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320862 0.0727666 0.0651032 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8839171838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8252741737 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000562 0.000228 -0.000346 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120134 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003395 -0.000001751 -0.000024381 2 9 0.000003991 0.000005565 -0.000001562 3 9 0.000005710 -0.000000017 -0.000003093 4 8 0.000015674 0.000035273 0.000024571 5 7 -0.000024555 0.000049052 0.000018392 6 7 0.000011014 -0.000016042 -0.000022538 7 7 0.000005931 0.000000480 -0.000002269 8 7 -0.000006035 0.000003133 0.000001294 9 7 0.027139430 -0.015853003 0.024749002 10 6 -0.000001371 -0.000001669 -0.000002607 11 6 -0.000001839 -0.000005309 0.000000789 12 6 0.000003689 -0.000015717 -0.000012154 13 6 -0.000001430 -0.000038942 -0.000000128 14 6 -0.000014223 0.000000512 -0.000000293 15 6 -0.000003452 0.000002670 -0.000001471 16 6 -0.000024181 0.000018539 0.000002560 17 6 0.000023701 -0.000013325 -0.000007811 18 6 -0.000036977 0.000006522 -0.000006399 19 6 -0.026548804 0.015513258 -0.024211540 20 6 0.000077553 -0.000036834 0.000069772 21 6 -0.000063187 0.000035424 -0.000128769 22 6 0.000402841 -0.000165037 -0.000155743 23 6 -0.000765845 0.000442494 -0.000701750 24 6 -0.000076069 -0.000033198 0.000459514 25 6 -0.000112311 0.000080231 -0.000038188 26 6 0.000024984 0.000014982 0.000008272 27 6 -0.000006975 -0.000010848 -0.000005418 28 6 -0.000006823 -0.000002022 0.000001817 29 6 0.000007003 0.000009709 0.000003872 30 6 -0.000004109 -0.000006521 -0.000002693 31 6 0.000000139 0.000001844 0.000001852 32 1 -0.000000489 0.000000940 0.000000737 33 1 -0.000003390 0.000005868 0.000005512 34 1 -0.000023458 -0.000037516 -0.000005793 35 1 0.000010603 0.000008831 -0.000010185 36 1 0.000005590 0.000014139 0.000002329 37 1 -0.000012758 -0.000000399 -0.000010910 38 1 -0.000008070 0.000001345 0.000017863 39 1 0.000015458 -0.000003588 -0.000010519 40 1 -0.000012828 0.000000529 -0.000005752 41 1 0.000003169 0.000006285 0.000003878 42 1 -0.000003679 -0.000007275 -0.000003366 43 1 0.000000752 0.000001030 0.000000190 44 1 -0.000013384 -0.000017131 -0.000000217 45 1 0.000019450 0.000008859 0.000004841 46 1 0.000004289 0.000003592 -0.000004864 47 1 0.000004811 -0.000003557 0.000006384 48 1 -0.000006148 -0.000001403 -0.000003025 ------------------------------------------------------------------- Cartesian Forces: Max 0.027139430 RMS 0.004665073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004824 RMS 0.002481832 Search for a local minimum. Step number 150 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311996 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31657 -0.00002 0.00000 -0.00002 -0.00002 3.31654 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58094 -0.00000 0.00000 -0.00000 -0.00000 2.58093 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66330 -0.00000 0.00000 -0.00000 -0.00000 2.66330 R6 1.84282 0.00001 0.00000 0.00002 0.00002 1.84283 R7 2.57168 -0.00000 0.00000 -0.00000 -0.00000 2.57168 R8 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73525 R10 2.50380 0.00000 0.00000 0.00000 0.00000 2.50380 R11 2.57877 -0.00000 0.00000 -0.00000 -0.00000 2.57876 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49804 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61737 0.00000 0.00000 0.00000 0.00000 2.61738 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94982 -0.00000 0.00000 -0.00000 -0.00000 2.94982 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97287 -0.00000 0.00000 -0.00001 -0.00001 2.97286 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91129 -0.00000 0.00000 -0.00000 -0.00000 2.91129 R24 2.84912 -0.00000 0.00000 -0.00000 -0.00000 2.84912 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06486 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59522 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78235 0.00005 0.00000 0.00007 0.00007 2.78241 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65636 -0.00012 0.00000 -0.00014 -0.00014 2.65621 R34 2.65562 -0.00011 0.00000 -0.00014 -0.00014 2.65548 R35 2.62250 0.00012 0.00000 0.00015 0.00015 2.62265 R36 2.05032 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65585 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65428 -0.00034 0.00000 -0.00043 -0.00043 2.65385 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R43 2.64185 -0.00000 0.00000 -0.00000 -0.00000 2.64185 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86826 -0.00001 0.00000 -0.00001 -0.00001 1.86825 A3 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A4 2.10177 0.00001 0.00000 0.00001 0.00001 2.10177 A5 2.26502 -0.00000 0.00000 -0.00000 -0.00000 2.26501 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A8 1.96721 0.00001 0.00000 0.00002 0.00002 1.96722 A9 2.01418 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14792 -0.00000 0.00000 -0.00000 -0.00000 2.14792 A12 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14234 A14 2.21194 -0.00000 0.00000 -0.00000 -0.00000 2.21194 A15 1.95460 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A17 1.85671 0.00000 0.00000 0.00000 0.00000 1.85672 A18 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A19 1.91604 -0.00000 0.00000 -0.00000 -0.00000 1.91604 A20 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A21 1.91836 0.00000 0.00000 0.00000 0.00000 1.91836 A22 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 A23 1.86766 0.00000 0.00000 0.00000 0.00000 1.86766 A24 1.91657 -0.00000 0.00000 -0.00000 -0.00000 1.91657 A25 1.90690 -0.00000 0.00000 -0.00000 -0.00000 1.90690 A26 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A27 1.93801 0.00000 0.00000 0.00000 0.00000 1.93801 A28 1.92615 -0.00001 0.00000 -0.00001 -0.00001 1.92614 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A31 1.90625 -0.00000 0.00000 -0.00000 -0.00000 1.90625 A32 1.89254 0.00000 0.00000 0.00000 0.00000 1.89254 A33 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90215 0.00000 0.00000 0.00000 0.00000 1.90215 A37 1.89432 -0.00000 0.00000 -0.00000 -0.00000 1.89432 A38 1.89423 0.00000 0.00000 0.00000 0.00000 1.89423 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13904 0.00001 0.00000 0.00001 0.00001 2.13905 A41 2.16311 -0.00001 0.00000 -0.00001 -0.00001 2.16310 A42 1.93155 0.00001 0.00000 0.00002 0.00002 1.93157 A43 2.11028 -0.00001 0.00000 -0.00001 -0.00001 2.11027 A44 2.24103 -0.00001 0.00000 -0.00001 -0.00001 2.24102 A45 1.98860 -0.00002 0.00000 -0.00002 -0.00002 1.98857 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21058 0.00001 0.00000 0.00001 0.00001 2.21059 A48 2.11814 0.00003 0.00000 0.00004 0.00004 2.11819 A49 2.09337 0.00004 0.00000 0.00005 0.00005 2.09342 A50 2.07167 -0.00007 0.00000 -0.00009 -0.00009 2.07158 A51 2.11031 -0.00002 0.00000 -0.00003 -0.00003 2.11028 A52 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A53 2.07647 0.00003 0.00000 0.00003 0.00003 2.07650 A54 2.09344 0.00007 0.00000 0.00009 0.00009 2.09353 A55 2.10125 -0.00004 0.00000 -0.00005 -0.00005 2.10120 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09613 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09966 0.00001 0.00000 0.00001 0.00001 2.09967 A59 2.08739 -0.00002 0.00000 -0.00002 -0.00002 2.08736 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09484 A61 2.08866 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09976 -0.00004 0.00000 -0.00005 -0.00005 2.09971 A63 2.10873 -0.00002 0.00000 -0.00003 -0.00003 2.10871 A64 2.08061 -0.00000 0.00000 -0.00000 -0.00000 2.08061 A65 2.09382 0.00002 0.00000 0.00003 0.00003 2.09385 A66 2.10450 -0.00000 0.00000 -0.00001 -0.00001 2.10450 A67 2.13485 0.00001 0.00000 0.00001 0.00001 2.13485 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12498 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-0.00000 0.00000 -0.00000 -0.00000 3.13359 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.00807 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D124 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032636 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.390703D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012586 7.923704 6.658866 2 9 0 -2.051546 10.791647 2.833935 3 9 0 2.376439 9.529760 -0.065067 4 8 0 1.080072 8.397042 4.427057 5 7 0 1.116589 11.146284 5.106776 6 7 0 2.110489 10.852397 5.988691 7 7 0 2.785576 12.453981 4.523010 8 7 0 -0.512287 7.354790 6.481244 9 7 0 3.797666 4.318780 12.037414 10 6 0 3.080904 11.664715 5.596341 11 6 0 1.545576 12.094009 4.239725 12 6 0 -0.121289 10.396268 5.120902 13 6 0 -0.070487 9.166302 4.161086 14 6 0 -1.365565 8.292395 4.345281 15 6 0 -1.340449 7.063694 3.416261 16 6 0 -1.496254 7.843942 5.778786 17 6 0 -2.217938 7.248509 8.039256 18 6 0 -0.891306 7.017099 7.769922 19 6 0 3.001541 4.784015 11.311211 20 6 0 0.107705 6.453120 8.692874 21 6 0 -0.128928 6.389072 10.076939 22 6 0 0.813076 5.841742 10.936695 23 6 0 2.026502 5.349408 10.426398 24 6 0 2.277552 5.418528 9.046391 25 6 0 1.326998 5.964592 8.193563 26 6 0 0.043647 9.657198 2.718368 27 6 0 1.171344 9.352185 1.950454 28 6 0 1.279104 9.839279 0.653506 29 6 0 0.298975 10.634644 0.072191 30 6 0 -0.830972 10.947324 0.827403 31 6 0 -0.935630 10.456964 2.121159 32 1 0 4.033960 11.694392 6.105896 33 1 0 0.928039 12.477026 3.439727 34 1 0 0.968906 8.014962 5.317361 35 1 0 -2.229854 8.913238 4.097300 36 1 0 -2.764083 7.041147 8.947376 37 1 0 -1.049095 6.788127 10.490751 38 1 0 0.623106 5.799561 12.003653 39 1 0 3.215028 5.042107 8.651748 40 1 0 1.519274 6.012260 7.128298 41 1 0 1.961300 8.747031 2.373879 42 1 0 0.425274 10.996078 -0.941567 43 1 0 -1.630160 11.563200 0.431180 44 1 0 -0.947231 11.054770 4.847506 45 1 0 -0.263948 10.057634 6.147347 46 1 0 -0.443718 6.472445 3.611313 47 1 0 -2.221783 6.438342 3.581906 48 1 0 -1.328899 7.377299 2.369644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876351 0.000000 3 F 8.765403 5.440922 0.000000 4 O 4.685603 4.251964 4.810696 0.000000 5 N 5.462974 3.915182 5.563123 2.832257 0.000000 6 N 5.939046 5.222903 6.202265 3.086945 1.360875 7 N 7.661852 5.386472 5.456090 4.401898 2.199176 8 N 2.570352 5.242535 7.478597 2.800282 4.349462 9 N 9.397009 12.681298 13.253085 9.051800 10.091419 10 C 7.228744 5.893656 6.091457 4.006026 2.089732 11 C 6.634797 4.075743 5.079069 3.730864 1.354249 12 C 4.103474 3.018681 5.820976 2.433432 1.447434 13 C 4.054492 2.885770 4.896929 1.409357 2.494756 14 C 2.863790 3.000166 5.914798 2.449240 3.858191 15 C 3.748353 3.839583 5.658302 2.942524 5.055928 16 C 1.755040 4.203505 7.210434 2.961511 4.264270 17 C 1.729980 6.298959 9.591270 5.024339 5.908566 18 C 2.560509 6.321182 8.853174 4.118898 5.307933 19 C 8.226279 11.553767 12.342307 8.008595 9.084411 20 C 4.004499 7.603443 9.555857 4.787643 5.991972 21 C 4.727981 8.691389 10.908762 6.116764 6.991774 22 C 6.104922 9.917779 11.708303 6.998303 7.887854 23 C 6.798066 10.192838 11.299054 6.795285 7.920233 24 C 6.321530 9.284724 9.996533 5.625278 7.048091 25 C 5.002539 7.964963 9.056308 4.490474 6.035101 26 C 5.279497 2.385407 3.633961 2.362580 3.012154 27 C 6.458713 3.638628 2.355019 2.655972 3.630999 28 C 7.625771 4.093227 1.347700 4.044669 4.643951 29 C 7.854930 3.629991 2.357003 4.958006 5.126140 30 C 6.921537 2.353764 3.618491 4.807653 4.705912 31 C 5.596600 1.365772 4.075426 3.691001 3.687908 32 H 8.011097 6.968074 6.746391 4.734603 3.132047 33 H 6.828186 3.476408 4.802897 4.200500 2.141373 34 H 4.202409 4.795885 5.765960 0.975184 3.141867 35 H 2.855428 2.270750 6.238857 3.366127 4.147796 36 H 2.465348 7.207505 10.669691 6.086811 6.830957 37 H 4.452883 8.698270 11.431366 6.624979 7.257472 38 H 6.804189 10.777682 12.753140 8.022502 8.740588 39 H 7.145513 9.728359 9.839976 5.801866 7.364187 40 H 4.940824 7.350840 8.053076 3.629985 5.532351 41 H 6.616534 4.527145 2.594892 2.261546 3.733453 42 H 8.889597 4.520049 2.593335 6.000489 6.089575 43 H 7.344461 2.558533 4.520396 5.773815 5.438717 44 H 4.165368 2.311540 6.124200 3.369013 2.082053 45 H 3.517146 3.835750 6.770848 2.742873 2.042995 46 H 4.241794 4.673856 5.551237 2.586784 5.149343 47 H 3.507043 4.420374 6.633320 3.931035 5.969478 48 H 4.640128 3.520732 4.928533 3.328057 5.260945 6 7 8 9 10 6 N 0.000000 7 N 2.273551 0.000000 8 N 4.399411 6.380621 0.000000 9 N 9.062107 11.120796 7.659248 0.000000 10 C 1.324955 1.364624 5.680628 9.796119 0.000000 11 C 2.218019 1.321904 5.631998 11.239664 2.093306 12 C 2.437611 3.611305 3.354698 10.006609 3.476931 13 C 3.307524 4.370002 2.976558 10.024851 4.270046 14 C 4.619238 5.880677 2.483853 10.080550 5.719159 15 C 5.734164 6.877803 3.188214 10.404762 6.743182 16 C 4.701431 6.415879 1.304189 8.923161 5.965063 17 C 5.994006 8.030945 2.312562 7.794618 7.317680 18 C 5.185853 7.322676 1.385057 6.890491 6.488701 19 C 8.120865 10.244740 6.502649 1.173725 8.944835 20 C 5.538717 7.782615 2.467530 5.418226 6.751974 21 C 6.453684 8.724883 3.742807 4.852598 7.629626 22 C 7.160495 9.420606 4.888451 3.526864 8.220064 23 C 7.069879 9.268287 5.102083 2.606643 8.020244 24 C 6.237337 8.379538 4.255853 3.530781 7.180743 25 C 5.419036 7.596879 2.871873 4.856757 6.504856 26 C 4.049117 4.312413 4.446277 11.376994 4.640882 27 C 4.409080 4.341074 5.229938 11.574951 4.720880 28 C 5.493798 4.907055 6.583639 12.900095 5.568691 29 C 6.191444 5.413221 7.245105 13.974890 6.270280 30 C 5.941388 5.385810 6.706249 13.821224 6.209686 31 C 4.938928 4.858430 5.367778 12.586242 5.446843 32 H 2.102958 2.154290 6.296141 9.467756 1.081130 33 H 3.245739 2.150460 6.128839 12.194752 3.153674 34 H 3.131283 4.861705 1.996092 8.174519 4.225999 35 H 5.116276 6.154075 3.325957 10.976587 6.166191 36 H 6.858637 8.925946 3.354217 7.747010 8.171334 37 H 6.838845 9.078576 4.084778 5.655169 8.049426 38 H 7.995200 10.242929 5.848492 3.503096 9.027428 39 H 6.486244 8.495104 4.894126 3.510755 7.294686 40 H 5.007511 7.063060 2.519584 5.670835 6.061010 41 H 4.185892 4.363447 4.992736 10.787287 4.488948 42 H 7.133657 6.128467 8.320824 14.980430 7.088278 43 H 6.736736 6.085662 7.454101 14.718953 6.991660 44 H 3.270001 3.999617 4.067939 10.935373 4.142301 45 H 2.508938 4.204824 2.734690 9.171917 3.751581 46 H 5.599990 6.858448 3.003287 9.676094 6.582019 47 H 6.636647 7.883352 3.488325 10.593485 7.713068 48 H 6.083025 6.880305 4.191970 11.362306 6.945493 11 12 13 14 15 11 C 0.000000 12 C 2.537171 0.000000 13 C 3.345043 1.560975 0.000000 14 C 4.789379 2.564389 1.573171 0.000000 15 C 5.857585 3.936775 2.566812 1.540589 0.000000 16 C 5.448349 2.972827 2.529506 1.507689 2.492907 17 C 7.216602 4.777145 4.830081 3.932136 4.709164 18 C 6.646480 4.362226 4.279780 3.685034 4.377016 19 C 10.274325 8.920167 8.931186 8.938933 9.294087 20 C 7.329231 5.325395 5.284904 4.945202 5.505688 21 C 8.332067 6.373381 6.535576 6.164724 6.803495 22 C 9.191126 7.445817 7.598833 7.361992 7.917561 23 C 9.164925 7.630995 7.630215 7.559582 7.963489 24 C 8.258442 6.778037 6.589788 6.605440 6.891652 25 C 7.297284 5.583774 5.335240 5.241931 5.580852 26 C 3.241661 2.519046 1.528214 2.548609 3.021430 27 C 3.591435 3.579490 2.542359 3.646129 3.700660 28 C 4.244500 4.714760 3.818037 4.797533 4.711554 29 C 4.588257 5.071777 4.360228 5.149380 5.159670 30 C 4.313561 4.386507 3.855362 4.439583 4.695139 31 C 3.650290 3.108905 2.564289 3.133196 3.654510 32 H 3.135975 4.463344 5.198078 6.620288 7.586947 33 H 1.080764 2.873499 3.532465 4.857137 5.869476 34 H 4.258223 2.626354 1.934656 2.543946 3.138824 35 H 4.938771 2.773659 2.175081 1.092674 2.162329 36 H 8.140427 5.734379 5.889000 4.969986 5.711434 37 H 8.600001 6.535655 6.832134 6.334807 7.085847 38 H 10.037410 8.310000 8.562820 8.295764 8.899263 39 H 8.484241 7.229449 6.926012 7.077561 7.228383 40 H 6.732920 5.093192 4.612989 4.611561 4.802369 41 H 3.854408 3.821425 2.738257 3.893732 3.849900 42 H 5.413531 6.116537 5.443429 6.202238 6.129607 43 H 4.987191 5.062796 4.699989 5.107676 5.407420 44 H 2.768303 1.091123 2.192297 2.838653 4.258142 45 H 3.325691 1.090236 2.185666 2.752648 4.193013 46 H 5.996180 4.216539 2.774602 2.168116 1.091672 47 H 6.827319 4.737695 3.522114 2.180221 1.093277 48 H 5.831566 4.259332 2.827259 2.177586 1.092652 16 17 18 19 20 16 C 0.000000 17 C 2.446445 0.000000 18 C 2.239254 1.373333 0.000000 19 C 7.758933 6.634936 5.716786 0.000000 20 C 3.605410 2.543319 1.472390 4.244513 0.000000 21 C 4.739236 3.042162 2.509575 3.728199 1.405608 22 C 5.995486 4.422804 3.783495 2.459354 2.430240 23 C 6.342934 5.226883 4.283884 1.432921 2.811596 24 C 5.549909 4.957073 3.771798 2.460930 2.429731 25 C 4.163395 3.773436 2.491609 3.730628 1.405222 26 C 3.876254 6.263258 5.776025 10.311837 6.779745 27 C 4.903774 7.279161 6.601012 10.575517 7.415938 28 C 6.160558 8.572672 7.957309 11.920955 8.801687 29 C 6.601219 9.015259 8.588275 12.955666 9.583209 30 C 5.881306 8.222878 7.978025 12.750872 9.107393 31 C 4.529946 6.852909 6.613861 11.495247 7.765742 32 H 6.746572 7.911383 6.993160 8.712893 7.041226 33 H 5.728338 7.641350 7.202181 11.200093 8.034671 34 H 2.513797 4.260532 3.235920 7.106114 3.817736 35 H 2.123430 4.279075 4.344561 9.821328 5.712763 36 H 3.505972 1.079795 2.212300 6.627577 2.942399 37 H 4.849465 2.754627 2.735001 4.593176 2.163972 38 H 6.886230 5.087969 4.658360 2.677267 3.413801 39 H 6.188730 5.895801 4.641141 2.680472 3.412932 40 H 3.777520 4.040409 2.689290 4.604613 2.152855 41 H 4.935954 7.197784 6.344076 9.831759 6.973345 42 H 7.667553 10.083948 9.667249 13.977032 10.656536 43 H 6.515189 8.766120 8.664299 13.630299 9.868570 44 H 3.387938 5.127337 4.984619 9.833343 6.088918 45 H 2.560243 3.910061 3.503025 8.070934 4.428358 46 H 2.772503 4.832888 4.217939 8.602850 5.111429 47 H 2.707099 4.530381 4.432224 9.474284 5.616825 48 H 3.444998 5.740337 5.429939 10.267884 6.549899 21 22 23 24 25 21 C 0.000000 22 C 1.387848 0.000000 23 C 2.418450 1.405418 0.000000 24 C 2.791976 2.428384 1.404358 0.000000 25 C 2.418059 2.793561 2.419361 1.388904 0.000000 26 C 8.053509 9.093439 9.049999 7.937287 6.727561 27 C 8.747029 9.654227 9.412499 8.188386 7.104676 28 C 10.133488 11.042711 10.780861 9.538367 8.477497 29 C 10.876717 11.885860 11.752773 10.566877 9.424590 30 C 10.335591 11.444110 11.473557 10.381823 9.151216 31 C 8.971786 10.103065 10.190110 9.147087 7.885111 32 H 7.825934 8.244042 7.934447 7.149681 6.672076 33 H 9.068239 10.012230 10.041072 9.114727 8.072789 34 H 5.148043 6.026947 5.858835 4.728603 3.550322 35 H 6.822125 8.091406 8.418725 7.551371 6.174551 36 H 2.940265 4.265212 5.291426 5.297243 4.296993 37 H 1.084985 2.135929 3.396079 3.876668 3.406038 38 H 2.150652 1.084559 2.158679 3.409953 3.878078 39 H 3.876535 3.410244 2.157871 1.084572 2.150714 40 H 3.398977 3.877071 3.402075 2.146295 1.083528 41 H 8.322629 9.114874 8.740203 7.463334 6.481745 42 H 11.955715 12.954176 12.793726 11.588757 10.468025 43 H 11.048347 12.209436 12.324235 11.280472 10.017174 44 H 7.055872 8.206861 8.515766 7.732857 6.502163 45 H 5.377572 6.470826 6.761940 6.031997 4.844698 46 H 6.473822 7.459125 7.335433 6.168964 4.938660 47 H 6.824070 7.978673 8.129008 7.151547 5.838293 48 H 7.862501 8.963278 8.960041 7.837233 6.554964 26 27 28 29 30 26 C 0.000000 27 C 1.398007 0.000000 28 C 2.413123 1.389586 0.000000 29 C 2.832463 2.435898 1.389670 0.000000 30 C 2.450537 2.795529 2.389649 1.394595 0.000000 31 C 1.398308 2.385166 2.727744 2.398769 1.387520 32 H 5.616769 5.563110 6.384296 7.174871 7.217213 33 H 3.042028 3.470124 3.852789 3.889780 3.501192 34 H 3.210577 3.628389 5.017559 5.901131 5.656680 35 H 2.761112 4.045958 5.003005 5.055662 4.097145 36 H 7.316257 8.353766 9.641846 10.053082 9.215699 37 H 8.356769 9.189201 10.559424 11.187465 10.522679 38 H 10.071428 10.676540 12.065467 12.878000 12.390414 39 H 8.158537 8.225616 9.525363 10.648410 10.604814 40 H 5.908513 6.171403 7.525071 8.523157 8.341450 41 H 2.150458 1.081448 2.148972 3.409424 3.876811 42 H 3.915784 3.409221 2.147433 1.083647 2.170204 43 H 3.415509 3.878815 3.388975 2.170865 1.083973 44 H 2.732815 3.972413 4.901390 4.953097 4.023219 45 H 3.465957 4.491284 5.710602 6.128404 5.423547 46 H 3.343281 3.695914 4.801283 5.513699 5.284379 47 H 4.029753 4.760823 5.691934 6.023394 5.463750 48 H 2.683921 3.213583 3.975947 4.305643 3.920652 31 32 33 34 35 31 C 0.000000 32 H 6.488927 0.000000 33 H 3.048366 4.167459 0.000000 34 H 4.450430 4.853303 4.841197 0.000000 35 H 2.821921 7.141754 4.806795 3.539423 0.000000 36 H 7.849095 8.714361 8.574074 5.297220 5.226219 37 H 9.139108 8.314796 9.273056 5.686951 6.840066 38 H 11.035612 9.009245 10.863809 7.052240 8.963526 39 H 9.444428 7.169722 9.363413 5.000107 8.085505 40 H 7.131155 6.297268 7.466479 2.755579 5.626596 41 H 3.373416 5.187562 4.014538 3.191372 4.534708 42 H 3.394553 7.948395 4.652065 6.953903 6.064495 43 H 2.135921 8.018844 4.053493 6.574184 4.563153 44 H 2.791142 5.177347 2.742497 3.623917 2.606548 45 H 4.101317 4.599208 3.821714 2.526127 3.062208 46 H 4.282397 7.317190 6.161668 2.699160 3.063321 47 H 4.465120 8.551661 6.812290 3.959549 2.528004 48 H 3.114601 7.833079 5.678561 3.791511 2.481053 36 37 38 39 40 36 H 0.000000 37 H 2.321036 0.000000 38 H 4.728151 2.462193 0.000000 39 H 6.311365 4.961175 4.304307 0.000000 40 H 4.766005 4.301695 4.961598 2.477434 0.000000 41 H 8.273461 8.876000 10.159276 7.396617 5.502622 42 H 11.117764 12.271043 13.950686 11.630314 9.547669 43 H 9.708777 11.150512 13.123219 11.557605 9.251122 44 H 6.018227 7.075368 9.016297 8.243105 6.059089 45 H 4.815603 5.492840 7.294819 6.597789 4.528488 46 H 5.846459 6.913233 8.486593 6.390483 4.053922 47 H 5.426392 7.016386 8.912197 7.563841 5.172421 48 H 6.740869 8.147256 9.955587 8.097236 5.711410 41 42 43 44 45 41 H 0.000000 42 H 4.290661 0.000000 43 H 4.960189 2.535916 0.000000 44 H 4.461395 5.949839 4.497647 0.000000 45 H 4.572578 7.183898 6.066945 1.775032 0.000000 46 H 3.533992 6.476659 6.118552 4.772777 4.395152 47 H 4.928241 6.945623 6.044937 4.953548 4.849111 48 H 3.563930 5.209299 4.622788 4.450760 4.752826 46 47 48 46 H 0.000000 47 H 1.778635 0.000000 48 H 1.773146 1.774390 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319448 0.0727142 0.0650523 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0119121601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9532832958 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000512 -0.000244 0.000373 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157133 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001768 -0.000017134 0.000008145 2 9 0.000001140 0.000003498 0.000003492 3 9 -0.000001810 0.000001672 0.000002659 4 8 0.000010683 0.000025252 0.000037450 5 7 -0.000030837 0.000045696 0.000017301 6 7 0.000012264 -0.000020414 -0.000017744 7 7 -0.000002359 -0.000003664 -0.000002576 8 7 0.000001914 -0.000008061 -0.000004146 9 7 -0.015868967 0.009271823 -0.014472529 10 6 0.000001199 -0.000002343 -0.000000211 11 6 0.000001468 0.000000728 -0.000003464 12 6 0.000009858 -0.000011183 -0.000013981 13 6 0.000003283 -0.000029491 -0.000002313 14 6 -0.000015072 0.000004456 -0.000003471 15 6 -0.000005065 -0.000002962 0.000001192 16 6 0.000007397 0.000009513 0.000004129 17 6 -0.000014821 -0.000001138 -0.000000190 18 6 0.000021470 -0.000007860 0.000003403 19 6 0.015524612 -0.009068207 0.014159777 20 6 -0.000042954 0.000027397 -0.000040735 21 6 0.000029316 -0.000038389 0.000071989 22 6 -0.000235580 0.000098962 0.000091515 23 6 0.000444939 -0.000265144 0.000409818 24 6 0.000040931 0.000011609 -0.000269375 25 6 0.000080672 -0.000011707 0.000027118 26 6 0.000021894 0.000014346 0.000005153 27 6 -0.000005506 -0.000012747 -0.000004041 28 6 0.000001456 -0.000003920 -0.000003024 29 6 0.000005209 0.000010063 0.000004449 30 6 -0.000003132 -0.000006833 -0.000003044 31 6 0.000002637 0.000001595 0.000000019 32 1 -0.000000817 0.000000888 0.000000796 33 1 -0.000003231 0.000006444 0.000005219 34 1 -0.000014912 -0.000027366 -0.000020651 35 1 0.000009840 0.000010201 -0.000009695 36 1 0.000001206 0.000015017 0.000006246 37 1 0.000002440 -0.000010393 0.000005833 38 1 0.000004346 -0.000000023 -0.000010367 39 1 -0.000008400 0.000003954 0.000006636 40 1 0.000005144 -0.000007529 0.000002969 41 1 0.000003974 0.000006517 0.000002270 42 1 -0.000003626 -0.000007194 -0.000002901 43 1 0.000000938 0.000000950 0.000000355 44 1 -0.000014121 -0.000017484 -0.000000608 45 1 0.000020442 0.000011538 0.000007083 46 1 0.000004318 0.000003829 -0.000005830 47 1 0.000004417 -0.000005030 0.000004571 48 1 -0.000006434 0.000000269 0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868967 RMS 0.002727952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393184 RMS 0.001451282 Search for a local minimum. Step number 151 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312062 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31654 0.00001 0.00000 0.00002 0.00002 3.31656 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58093 0.00000 0.00000 0.00000 0.00000 2.58094 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66330 0.00000 0.00000 0.00000 0.00000 2.66330 R6 1.84283 -0.00001 0.00000 -0.00001 -0.00001 1.84282 R7 2.57168 0.00000 0.00000 0.00000 0.00000 2.57169 R8 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R9 2.73525 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50380 -0.00000 0.00000 -0.00000 -0.00000 2.50380 R11 2.57876 0.00000 0.00000 0.00000 0.00000 2.57877 R12 2.49804 -0.00000 0.00000 -0.00001 -0.00001 2.49803 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61738 -0.00000 0.00000 -0.00000 -0.00000 2.61737 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94982 0.00000 0.00000 0.00000 0.00000 2.94982 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97286 0.00000 0.00000 0.00001 0.00001 2.97287 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91129 0.00000 0.00000 0.00000 0.00000 2.91129 R24 2.84912 0.00000 0.00000 0.00000 0.00000 2.84912 R25 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59522 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78241 -0.00003 0.00000 -0.00007 -0.00007 2.78235 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65621 0.00007 0.00000 0.00015 0.00015 2.65636 R34 2.65548 0.00007 0.00000 0.00014 0.00014 2.65562 R35 2.62265 -0.00007 0.00000 -0.00015 -0.00015 2.62250 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R37 2.65585 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65385 0.00020 0.00000 0.00043 0.00043 2.65428 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R43 2.64185 0.00000 0.00000 0.00000 0.00000 2.64185 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86825 0.00000 0.00000 0.00000 0.00000 1.86825 A3 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A4 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A5 2.26501 0.00000 0.00000 0.00000 0.00000 2.26501 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78653 0.00000 0.00000 0.00000 0.00000 1.78653 A8 1.96722 -0.00001 0.00000 -0.00001 -0.00001 1.96721 A9 2.01419 -0.00000 0.00000 -0.00000 -0.00000 2.01418 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14792 0.00000 0.00000 0.00000 0.00000 2.14792 A12 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A13 2.14234 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21194 0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A17 1.85672 -0.00000 0.00000 -0.00000 -0.00000 1.85672 A18 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A19 1.91604 0.00000 0.00000 0.00000 0.00000 1.91604 A20 1.90107 0.00000 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Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032685 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-5.642199D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012046 7.923242 6.659474 2 9 0 -2.051435 10.791301 2.834561 3 9 0 2.376318 9.529643 -0.064894 4 8 0 1.080460 8.396870 4.427370 5 7 0 1.116842 11.146135 5.107071 6 7 0 2.110888 10.852287 5.988838 7 7 0 2.785653 12.453968 4.523115 8 7 0 -0.511714 7.354499 6.481687 9 7 0 3.780370 4.329408 12.020824 10 6 0 3.081189 11.664688 5.596380 11 6 0 1.545642 12.093919 4.239989 12 6 0 -0.120966 10.396013 5.121332 13 6 0 -0.070170 9.166059 4.161500 14 6 0 -1.365187 8.292074 4.345791 15 6 0 -1.340072 7.063379 3.416763 16 6 0 -1.495751 7.843596 5.779299 17 6 0 -2.217290 7.248086 8.039803 18 6 0 -0.890651 7.016769 7.770377 19 6 0 3.002128 4.784118 11.311037 20 6 0 0.108424 6.452854 8.693242 21 6 0 -0.128216 6.388742 10.077382 22 6 0 0.813756 5.841510 10.937105 23 6 0 2.027394 5.349234 10.426641 24 6 0 2.278435 5.418444 9.046406 25 6 0 1.327787 5.964451 8.193772 26 6 0 0.043807 9.656967 2.718775 27 6 0 1.171444 9.352014 1.950750 28 6 0 1.279042 9.839105 0.653788 29 6 0 0.298807 10.634409 0.072568 30 6 0 -0.831080 10.947032 0.827895 31 6 0 -0.935574 10.456676 2.121665 32 1 0 4.034314 11.694417 6.105802 33 1 0 0.927966 12.476921 3.440090 34 1 0 0.969377 8.014744 5.317657 35 1 0 -2.229527 8.912875 4.097877 36 1 0 -2.763370 7.040691 8.947958 37 1 0 -1.048415 6.787697 10.491206 38 1 0 0.623810 5.799275 12.004053 39 1 0 3.215909 5.042136 8.651686 40 1 0 1.519971 6.012200 7.128496 41 1 0 1.961479 8.746909 2.374098 42 1 0 0.424976 10.995837 -0.941208 43 1 0 -1.630343 11.562861 0.431751 44 1 0 -0.946993 11.054448 4.848033 45 1 0 -0.263478 10.057361 6.147791 46 1 0 -0.443290 6.472183 3.611738 47 1 0 -2.221354 6.437970 3.582475 48 1 0 -1.328626 7.376993 2.370150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876320 0.000000 3 F 8.765393 5.440920 0.000000 4 O 4.685640 4.251953 4.810702 0.000000 5 N 5.463032 3.915123 5.563142 2.832274 0.000000 6 N 5.939150 5.222846 6.202219 3.086914 1.360877 7 N 7.661907 5.386381 5.456103 4.401920 2.199173 8 N 2.570357 5.242506 7.478616 2.800317 4.349514 9 N 9.369986 12.655174 13.231720 9.027420 10.067876 10 C 7.228838 5.893579 6.091410 4.006013 2.089732 11 C 6.634830 4.075660 5.079129 3.730908 1.354250 12 C 4.103514 3.018656 5.820993 2.433430 1.447430 13 C 4.054517 2.885756 4.896928 1.409358 2.494755 14 C 2.863794 3.000147 5.914776 2.449250 3.858196 15 C 3.748338 3.839583 5.658264 2.942533 5.055934 16 C 1.755050 4.203479 7.210428 2.961535 4.264305 17 C 1.729965 6.298922 9.591290 5.024394 5.908650 18 C 2.560491 6.321138 8.853197 4.118938 5.308002 19 C 8.225657 11.553155 12.341939 8.008099 9.083983 20 C 4.004446 7.603371 9.555885 4.787663 5.992029 21 C 4.727923 8.691360 10.908882 6.116871 6.991920 22 C 6.104793 9.917710 11.708455 6.998404 7.887979 23 C 6.798016 10.192773 11.299110 6.795294 7.920290 24 C 6.321443 9.284524 9.996366 5.625092 7.047986 25 C 5.002508 7.964846 9.056246 4.490392 6.035070 26 C 5.279502 2.385405 3.633956 2.362582 3.012139 27 C 6.458720 3.638628 2.355015 2.655979 3.631007 28 C 7.625762 4.093229 1.347696 4.044676 4.643960 29 C 7.854903 3.629994 2.357001 4.958010 5.126135 30 C 6.921505 2.353768 3.618489 4.807653 4.705889 31 C 5.596582 1.365774 4.075421 3.690999 3.687874 32 H 8.011211 6.967996 6.746309 4.734575 3.132047 33 H 6.828185 3.476321 4.803029 4.200571 2.141376 34 H 4.202449 4.795867 5.765957 0.975177 3.141927 35 H 2.855432 2.270719 6.238819 3.366131 4.147784 36 H 2.465339 7.207465 10.669713 6.086869 6.831042 37 H 4.452806 8.698224 11.431462 6.625078 7.257633 38 H 6.804058 10.777608 12.753290 8.022603 8.740729 39 H 7.145425 9.728142 9.839787 5.801657 7.364046 40 H 4.940773 7.350689 8.052987 3.629863 5.532265 41 H 6.616557 4.527145 2.594889 2.261558 3.733475 42 H 8.889563 4.520052 2.593335 6.000493 6.089577 43 H 7.344417 2.558538 4.520394 5.773814 5.438686 44 H 4.165358 2.311517 6.124237 3.369013 2.082048 45 H 3.517230 3.835747 6.770854 2.742854 2.042991 46 H 4.241790 4.673854 5.551205 2.586792 5.149356 47 H 3.507015 4.420377 6.633275 3.931045 5.969486 48 H 4.640107 3.520743 4.928484 3.328063 5.260940 6 7 8 9 10 6 N 0.000000 7 N 2.273551 0.000000 8 N 4.399484 6.380691 0.000000 9 N 9.039911 11.100162 7.632510 0.000000 10 C 1.324954 1.364625 5.680709 9.775924 0.000000 11 C 2.218023 1.321901 5.632053 11.217087 2.093309 12 C 2.437606 3.611298 3.354707 9.981339 3.476924 13 C 3.307498 4.369993 2.976572 9.999442 4.270023 14 C 4.619241 5.880669 2.483851 10.054134 5.719157 15 C 5.734154 6.877796 3.188210 10.378988 6.743169 16 C 4.701486 6.415914 1.304183 8.896269 5.965114 17 C 5.994151 8.031049 2.312583 7.767827 7.317826 18 C 5.185973 7.322776 1.385055 6.863429 6.488831 19 C 8.120516 10.244478 6.502043 1.147266 8.944596 20 C 5.538833 7.782730 2.467491 5.391198 6.752118 21 C 6.453914 8.725106 3.742831 4.826476 7.629893 22 C 7.160711 9.420842 4.888432 3.501670 8.220341 23 C 7.069983 9.268432 5.102041 2.579610 8.020403 24 C 6.237263 8.379501 4.255705 3.505563 7.180715 25 C 5.419034 7.596903 2.871800 4.830616 6.504888 26 C 4.049065 4.312375 4.446287 11.352220 4.640823 27 C 4.409028 4.341065 5.229959 11.551600 4.720826 28 C 5.493748 4.907044 6.583653 12.877225 5.568636 29 C 6.191394 5.413184 7.245106 13.951170 6.270217 30 C 5.941337 5.385746 6.706239 13.796379 6.209615 31 C 4.938873 4.858361 5.367769 12.560927 5.446772 32 H 2.102958 2.154291 6.296233 9.449621 1.081130 33 H 3.245744 2.150458 6.128882 12.171572 3.153677 34 H 3.131323 4.861776 1.996126 8.149591 4.226054 35 H 5.116274 6.154039 3.325953 10.949892 6.166173 36 H 6.858793 8.926055 3.354240 7.721016 8.171493 37 H 6.839109 9.078812 4.084796 5.630283 8.049721 38 H 7.995445 10.243190 5.848476 3.482048 9.027738 39 H 6.486115 8.495026 4.893985 3.489655 7.294603 40 H 5.007439 7.063026 2.519498 5.645889 6.060974 41 H 4.185843 4.363464 4.992772 10.764850 4.488906 42 H 7.133614 6.128439 8.320823 14.957079 7.088221 43 H 6.736686 6.085586 7.454083 14.693715 6.991587 44 H 3.270007 3.999610 4.067913 10.909769 4.142303 45 H 2.508942 4.204819 2.734697 9.146293 3.751580 46 H 5.599977 6.858457 3.003293 9.651089 6.582011 47 H 6.636648 7.883347 3.488312 10.567519 7.713064 48 H 6.082996 6.880278 4.191967 11.336893 6.945456 11 12 13 14 15 11 C 0.000000 12 C 2.537169 0.000000 13 C 3.345052 1.560976 0.000000 14 C 4.789377 2.564392 1.573175 0.000000 15 C 5.857592 3.936779 2.566817 1.540590 0.000000 16 C 5.448375 2.972842 2.529519 1.507689 2.492901 17 C 7.216671 4.777185 4.830112 3.932139 4.709154 18 C 6.646549 4.362241 4.279793 3.685020 4.376997 19 C 10.273960 8.919615 8.930638 8.938336 9.293508 20 C 7.329302 5.325380 5.284891 4.945159 5.505644 21 C 8.332226 6.373438 6.535635 6.164731 6.803497 22 C 9.191281 7.445833 7.598867 7.361962 7.917543 23 C 9.165016 7.630972 7.630198 7.559541 7.963449 24 C 8.258365 6.777871 6.589603 6.605264 6.891465 25 C 7.297276 5.583684 5.335148 5.241841 5.580764 26 C 3.241656 2.519051 1.528213 2.548602 3.021425 27 C 3.591473 3.579503 2.542361 3.646119 3.700643 28 C 4.244538 4.714776 3.818037 4.797514 4.711523 29 C 4.588263 5.071790 4.360225 5.149353 5.159634 30 C 4.313530 4.386511 3.855356 4.439556 4.695112 31 C 3.650246 3.108901 2.564282 3.133177 3.654499 32 H 3.135977 4.463338 5.198047 6.620285 7.586928 33 H 1.080765 2.873500 3.532494 4.857137 5.869496 34 H 4.258300 2.626373 1.934654 2.543938 3.138797 35 H 4.938738 2.773660 2.175079 1.092675 2.162332 36 H 8.140495 5.734419 5.889032 4.969992 5.711428 37 H 8.600165 6.535722 6.832185 6.334795 7.085818 38 H 10.037579 8.310027 8.562855 8.295730 8.899233 39 H 8.484132 7.229255 6.925809 7.077377 7.228195 40 H 6.732863 5.093054 4.612856 4.611443 4.802269 41 H 3.854470 3.821441 2.738264 3.893732 3.849892 42 H 5.413545 6.116553 5.443425 6.202207 6.129562 43 H 4.987141 5.062798 4.699981 5.107647 5.407392 44 H 2.768293 1.091123 2.192296 2.838634 4.258131 45 H 3.325687 1.090236 2.185667 2.752672 4.193030 46 H 5.996204 4.216541 2.774604 2.168118 1.091672 47 H 6.827323 4.737702 3.522120 2.180224 1.093277 48 H 5.831561 4.259335 2.827261 2.177583 1.092650 16 17 18 19 20 16 C 0.000000 17 C 2.446452 0.000000 18 C 2.239236 1.373343 0.000000 19 C 7.758314 6.634338 5.716182 0.000000 20 C 3.605358 2.543290 1.472356 4.243943 0.000000 21 C 4.739226 3.042109 2.509581 3.727704 1.405685 22 C 5.995426 4.422676 3.783439 2.459039 2.430259 23 C 6.342884 5.226852 4.283854 1.432347 2.811600 24 C 5.549759 4.957054 3.771737 2.460621 2.429748 25 C 4.163320 3.773460 2.491607 3.730140 1.405296 26 C 3.876256 6.263274 5.776031 10.311318 6.779732 27 C 4.903779 7.279189 6.601034 10.575067 7.415952 28 C 6.160552 8.572686 7.957323 11.920523 8.801697 29 C 6.601201 9.015252 8.588270 12.955193 9.583198 30 C 5.881284 8.222858 7.978005 12.750343 9.107359 31 C 4.529931 6.852897 6.613843 11.494693 7.765703 32 H 6.746632 7.911560 6.993317 8.712755 7.041409 33 H 5.728351 7.641381 7.202222 11.199695 8.034714 34 H 2.513814 4.260598 3.235969 7.105605 3.817764 35 H 2.123433 4.279072 4.344544 9.820719 5.712714 36 H 3.505982 1.079797 2.212317 6.627007 2.942385 37 H 4.849443 2.754561 2.735010 4.592750 2.164040 38 H 6.886170 5.087847 4.658315 2.677165 3.413833 39 H 6.188580 5.895784 4.641090 2.680378 3.412963 40 H 3.777423 4.040423 2.689287 4.604196 2.152922 41 H 4.935971 7.197833 6.344119 9.831355 6.973384 42 H 7.667531 10.083936 9.667242 13.976575 10.656525 43 H 6.515161 8.766085 8.664267 13.629747 9.868521 44 H 3.387914 5.127323 4.984588 9.832752 6.088859 45 H 2.560281 3.910130 3.503046 8.070339 4.428329 46 H 2.772503 4.832894 4.217936 8.602306 5.111404 47 H 2.707087 4.530351 4.432189 9.473683 5.616763 48 H 3.444989 5.740323 5.429920 10.267322 6.549859 21 22 23 24 25 21 C 0.000000 22 C 1.387768 0.000000 23 C 2.418515 1.405641 0.000000 24 C 2.792196 2.428788 1.404585 0.000000 25 C 2.418254 2.793782 2.419431 1.388826 0.000000 26 C 8.053569 9.093486 9.049993 7.937100 6.727472 27 C 8.747127 9.654334 9.412525 8.188207 7.104601 28 C 10.133583 11.042820 10.780892 9.538190 8.477422 29 C 10.876780 11.885926 11.752784 10.566693 9.424504 30 C 10.335619 11.444124 11.473541 10.381632 9.151118 31 C 8.971808 10.103064 10.190082 9.146894 7.885009 32 H 7.826257 8.244393 7.934653 7.149693 6.672138 33 H 9.068356 10.012340 10.041143 9.114639 8.072770 34 H 5.148162 6.027053 5.858845 4.728422 3.550239 35 H 6.822113 8.091348 8.418680 7.551206 6.174467 36 H 2.940181 4.265041 5.291403 5.297279 4.297052 37 H 1.084980 2.135833 3.396167 3.876884 3.406212 38 H 2.150599 1.084546 2.158892 3.410350 3.878287 39 H 3.876742 3.410642 2.158088 1.084560 2.150663 40 H 3.399151 3.877290 3.402170 2.146204 1.083525 41 H 8.322761 9.115026 8.740251 7.463165 6.481685 42 H 11.955779 12.954249 12.793743 11.588574 10.467940 43 H 11.048352 12.209421 12.324205 11.280279 10.017070 44 H 7.055869 8.206812 8.515710 7.732675 6.502051 45 H 5.377615 6.470809 6.761887 6.031819 4.844593 46 H 6.473854 7.459150 7.335407 6.168774 4.938577 47 H 6.824036 7.978612 8.128950 7.151369 5.838209 48 H 7.862509 8.963272 8.960008 7.837040 6.554875 26 27 28 29 30 26 C 0.000000 27 C 1.398008 0.000000 28 C 2.413121 1.389585 0.000000 29 C 2.832460 2.435899 1.389671 0.000000 30 C 2.450535 2.795530 2.389650 1.394595 0.000000 31 C 1.398307 2.385166 2.727743 2.398767 1.387519 32 H 5.616698 5.563032 6.384212 7.174785 7.217128 33 H 3.042067 3.470225 3.852896 3.889845 3.501195 34 H 3.210570 3.628385 5.017555 5.901124 5.656670 35 H 2.761094 4.045936 5.002970 5.055617 4.097100 36 H 7.316274 8.353795 9.641861 10.053073 9.215675 37 H 8.356814 9.189281 10.559496 11.187503 10.522684 38 H 10.071473 10.676645 12.065574 12.878062 12.390424 39 H 8.158329 8.225413 9.525163 10.648205 10.604603 40 H 5.908386 6.171295 7.524965 8.523039 8.341318 41 H 2.150459 1.081448 2.148972 3.409425 3.876812 42 H 3.915781 3.409221 2.147433 1.083647 2.170203 43 H 3.415507 3.878816 3.388975 2.170865 1.083973 44 H 2.732833 3.972444 4.901427 4.953132 4.023243 45 H 3.465961 4.491288 5.710611 6.128416 5.423558 46 H 3.343277 3.695900 4.801257 5.513671 5.284358 47 H 4.029749 4.760804 5.691898 6.023351 5.463718 48 H 2.683914 3.213558 3.975906 4.305599 3.920623 31 32 33 34 35 31 C 0.000000 32 H 6.488847 0.000000 33 H 3.048347 4.167461 0.000000 34 H 4.450419 4.853350 4.841280 0.000000 35 H 2.821887 7.141739 4.806752 3.539419 0.000000 36 H 7.849080 8.714558 8.574098 5.297288 5.226218 37 H 9.139111 8.315156 9.273165 5.687068 6.840034 38 H 11.035608 9.009639 10.863927 7.052348 8.963462 39 H 9.444216 7.169669 9.363303 4.999905 8.085330 40 H 7.131018 6.297255 7.466420 2.755445 5.626482 41 H 3.373417 5.187490 4.014657 3.191374 4.534698 42 H 3.394552 7.948313 4.652137 6.953896 6.064444 43 H 2.135921 8.018759 4.053462 6.574173 4.563105 44 H 2.791155 5.177351 2.742481 3.623924 2.606523 45 H 4.101324 4.599210 3.821708 2.526131 3.062245 46 H 4.282388 7.317173 6.161711 2.699126 3.063323 47 H 4.465108 8.551655 6.812299 3.959525 2.528015 48 H 3.114592 7.833031 5.678578 3.791483 2.481047 36 37 38 39 40 36 H 0.000000 37 H 2.320924 0.000000 38 H 4.727982 2.462117 0.000000 39 H 6.311400 4.961379 4.304718 0.000000 40 H 4.766051 4.301839 4.961803 2.477365 0.000000 41 H 8.273513 8.876115 10.159426 7.396421 5.502533 42 H 11.117748 12.271080 13.950755 11.630110 9.547553 43 H 9.708736 11.150492 13.123197 11.557393 9.250984 44 H 6.018210 7.075369 9.016256 8.242901 6.058935 45 H 4.815671 5.492912 7.294818 6.597583 4.528333 46 H 5.846471 6.913234 8.486605 6.390293 4.053833 47 H 5.426367 7.016314 8.912119 7.563668 5.172336 48 H 6.740857 8.147230 9.955566 8.097040 5.711307 41 42 43 44 45 41 H 0.000000 42 H 4.290661 0.000000 43 H 4.960190 2.535916 0.000000 44 H 4.461424 5.949878 4.497666 0.000000 45 H 4.572579 7.183913 6.066957 1.775034 0.000000 46 H 3.533985 6.476623 6.118531 4.772767 4.395156 47 H 4.928232 6.945568 6.044904 4.953534 4.849135 48 H 3.563914 5.209246 4.622760 4.450756 4.752840 46 47 48 46 H 0.000000 47 H 1.778634 0.000000 48 H 1.773145 1.774390 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320862 0.0727664 0.0651030 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8834028694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8247597455 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000562 0.000229 -0.000346 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120138 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003339 -0.000001397 -0.000024268 2 9 0.000003806 0.000005214 -0.000001706 3 9 0.000005708 -0.000000020 -0.000003093 4 8 0.000014819 0.000033840 0.000023952 5 7 -0.000023638 0.000047484 0.000017288 6 7 0.000010734 -0.000015612 -0.000022090 7 7 0.000005887 0.000000567 -0.000002174 8 7 -0.000006192 0.000002587 0.000001150 9 7 0.027139418 -0.015852839 0.024749108 10 6 -0.000001386 -0.000001608 -0.000002574 11 6 -0.000002021 -0.000004985 0.000001060 12 6 0.000003429 -0.000015041 -0.000011915 13 6 -0.000001272 -0.000037825 0.000000151 14 6 -0.000013879 0.000000483 -0.000000862 15 6 -0.000003321 0.000002784 -0.000001626 16 6 -0.000023912 0.000018469 0.000002559 17 6 0.000023847 -0.000012643 -0.000007543 18 6 -0.000036913 0.000006754 -0.000006372 19 6 -0.026548867 0.015512930 -0.024211667 20 6 0.000077442 -0.000037061 0.000069757 21 6 -0.000063193 0.000035434 -0.000128755 22 6 0.000402838 -0.000165063 -0.000155747 23 6 -0.000765701 0.000442808 -0.000701711 24 6 -0.000075901 -0.000032815 0.000459565 25 6 -0.000112634 0.000079480 -0.000038286 26 6 0.000025017 0.000014627 0.000008185 27 6 -0.000006901 -0.000010676 -0.000005361 28 6 -0.000006674 -0.000001753 0.000001926 29 6 0.000006684 0.000009134 0.000003628 30 6 -0.000003999 -0.000006320 -0.000002607 31 6 0.000000132 0.000001860 0.000001856 32 1 -0.000000505 0.000000970 0.000000764 33 1 -0.000003328 0.000005735 0.000005401 34 1 -0.000022719 -0.000036270 -0.000005192 35 1 0.000010244 0.000008566 -0.000009595 36 1 0.000005436 0.000013455 0.000002082 37 1 -0.000012648 -0.000000161 -0.000010893 38 1 -0.000008097 0.000001284 0.000017855 39 1 0.000015434 -0.000003643 -0.000010524 40 1 -0.000012717 0.000000801 -0.000005723 41 1 0.000002976 0.000005927 0.000003724 42 1 -0.000003440 -0.000006849 -0.000003184 43 1 0.000000737 0.000001003 0.000000178 44 1 -0.000013367 -0.000017004 0.000000016 45 1 0.000019127 0.000008739 0.000004767 46 1 0.000004249 0.000003557 -0.000004793 47 1 0.000004763 -0.000003510 0.000006312 48 1 -0.000006163 -0.000001396 -0.000003024 ------------------------------------------------------------------- Cartesian Forces: Max 0.027139418 RMS 0.004665071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004816 RMS 0.002481831 Search for a local minimum. Step number 152 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312014 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31656 -0.00002 0.00000 -0.00002 -0.00002 3.31654 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58094 -0.00000 0.00000 -0.00000 -0.00000 2.58094 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66330 -0.00000 0.00000 -0.00000 -0.00000 2.66330 R6 1.84282 0.00001 0.00000 0.00002 0.00002 1.84283 R7 2.57169 -0.00000 0.00000 -0.00000 -0.00000 2.57168 R8 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73525 R10 2.50380 0.00000 0.00000 0.00000 0.00000 2.50380 R11 2.57877 -0.00000 0.00000 -0.00000 -0.00000 2.57877 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49804 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61737 0.00000 0.00000 0.00000 0.00000 2.61738 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94982 -0.00000 0.00000 -0.00000 -0.00000 2.94982 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97287 -0.00000 0.00000 -0.00001 -0.00001 2.97286 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91129 -0.00000 0.00000 -0.00000 -0.00000 2.91129 R24 2.84912 -0.00000 0.00000 -0.00000 -0.00000 2.84912 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06486 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59522 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78235 0.00005 0.00000 0.00007 0.00007 2.78242 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65636 -0.00012 0.00000 -0.00014 -0.00014 2.65621 R34 2.65562 -0.00011 0.00000 -0.00014 -0.00014 2.65548 R35 2.62250 0.00012 0.00000 0.00015 0.00015 2.62265 R36 2.05032 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65585 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65428 -0.00034 0.00000 -0.00043 -0.00043 2.65385 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R43 2.64185 -0.00000 0.00000 -0.00000 -0.00000 2.64185 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86825 -0.00001 0.00000 -0.00001 -0.00001 1.86824 A3 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A4 2.10177 0.00001 0.00000 0.00001 0.00001 2.10178 A5 2.26501 -0.00000 0.00000 -0.00000 -0.00000 2.26501 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A8 1.96721 0.00001 0.00000 0.00002 0.00002 1.96722 A9 2.01418 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14792 -0.00000 0.00000 -0.00000 -0.00000 2.14792 A12 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14234 A14 2.21194 -0.00000 0.00000 -0.00000 -0.00000 2.21194 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90943 A17 1.85672 0.00000 0.00000 0.00000 0.00000 1.85672 A18 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A19 1.91604 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.90108 0.00000 0.00000 0.00000 0.00000 1.90108 A21 1.91836 0.00000 0.00000 0.00000 0.00000 1.91836 A22 1.92491 -0.00000 0.00000 -0.00000 -0.00000 1.92491 A23 1.86766 0.00000 0.00000 0.00000 0.00000 1.86766 A24 1.91657 -0.00000 0.00000 -0.00000 -0.00000 1.91657 A25 1.90690 -0.00000 0.00000 -0.00000 -0.00000 1.90690 A26 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A27 1.93801 0.00000 0.00000 0.00000 0.00000 1.93801 A28 1.92615 -0.00001 0.00000 -0.00001 -0.00001 1.92615 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91510 A31 1.90625 -0.00000 0.00000 -0.00000 -0.00000 1.90625 A32 1.89254 0.00000 0.00000 0.00000 0.00000 1.89255 A33 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90215 0.00000 0.00000 0.00000 0.00000 1.90215 A37 1.89432 -0.00000 0.00000 -0.00000 -0.00000 1.89432 A38 1.89423 0.00000 0.00000 0.00000 0.00000 1.89423 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98101 A40 2.13904 0.00001 0.00000 0.00001 0.00001 2.13905 A41 2.16311 -0.00001 0.00000 -0.00001 -0.00001 2.16310 A42 1.93156 0.00001 0.00000 0.00002 0.00002 1.93157 A43 2.11028 -0.00001 0.00000 -0.00001 -0.00001 2.11027 A44 2.24104 -0.00001 0.00000 -0.00001 -0.00001 2.24103 A45 1.98859 -0.00002 0.00000 -0.00002 -0.00002 1.98857 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21058 0.00001 0.00000 0.00001 0.00001 2.21059 A48 2.11815 0.00003 0.00000 0.00004 0.00004 2.11819 A49 2.09337 0.00004 0.00000 0.00005 0.00005 2.09342 A50 2.07167 -0.00007 0.00000 -0.00009 -0.00009 2.07158 A51 2.11032 -0.00002 0.00000 -0.00003 -0.00003 2.11029 A52 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A53 2.07646 0.00003 0.00000 0.00003 0.00003 2.07650 A54 2.09344 0.00007 0.00000 0.00009 0.00009 2.09353 A55 2.10125 -0.00004 0.00000 -0.00005 -0.00005 2.10120 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09613 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09966 0.00001 0.00000 0.00001 0.00001 2.09967 A59 2.08739 -0.00002 0.00000 -0.00002 -0.00002 2.08736 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09484 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09976 -0.00004 0.00000 -0.00005 -0.00005 2.09971 A63 2.10873 -0.00002 0.00000 -0.00003 -0.00003 2.10871 A64 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08061 A65 2.09382 0.00002 0.00000 0.00003 0.00003 2.09385 A66 2.10450 -0.00000 0.00000 -0.00001 -0.00001 2.10450 A67 2.13485 0.00001 0.00000 0.00001 0.00001 2.13486 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 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0.00000 -0.00000 -0.00000 0.01295 D29 -3.13913 0.00000 0.00000 0.00000 0.00000 -3.13913 D30 0.90131 0.00002 0.00000 0.00003 0.00003 0.90134 D31 3.02191 0.00002 0.00000 0.00003 0.00003 3.02194 D32 -1.14313 0.00002 0.00000 0.00003 0.00003 -1.14310 D33 3.03171 0.00002 0.00000 0.00002 0.00002 3.03173 D34 -1.13088 0.00002 0.00000 0.00002 0.00002 -1.13086 D35 0.98727 0.00002 0.00000 0.00002 0.00002 0.98729 D36 -1.15706 0.00002 0.00000 0.00002 0.00002 -1.15704 D37 0.96354 0.00002 0.00000 0.00002 0.00002 0.96356 D38 3.08169 0.00002 0.00000 0.00002 0.00002 3.08171 D39 -1.01845 -0.00000 0.00000 -0.00000 -0.00000 -1.01845 D40 1.10918 0.00000 0.00000 0.00000 0.00000 1.10918 D41 -3.10801 0.00000 0.00000 0.00000 0.00000 -3.10801 D42 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13511 D43 -1.00749 0.00000 0.00000 0.00000 0.00000 -1.00748 D44 1.05850 0.00000 0.00000 0.00000 0.00000 1.05850 D45 1.04314 0.00000 0.00000 0.00000 0.00000 1.04314 D46 -3.11241 0.00000 0.00000 0.00000 0.00000 -3.11241 D47 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0.00000 0.00001 0.00001 -1.78810 D66 1.34471 0.00000 0.00000 0.00001 0.00001 1.34472 D67 0.29267 0.00001 0.00000 0.00001 0.00001 0.29269 D68 -2.85769 0.00001 0.00000 0.00001 0.00001 -2.85769 D69 -0.01303 -0.00000 0.00000 -0.00000 -0.00000 -0.01303 D70 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D71 3.10123 0.00001 0.00000 0.00001 0.00001 3.10124 D72 -0.02897 0.00001 0.00000 0.00001 0.00001 -0.02896 D73 2.87606 0.00002 0.00000 0.00002 0.00002 2.87608 D74 -0.26604 0.00001 0.00000 0.00002 0.00002 -0.26602 D75 -0.27749 0.00002 0.00000 0.00002 0.00002 -0.27747 D76 2.86360 0.00002 0.00000 0.00002 0.00002 2.86362 D77 3.12878 0.00000 0.00000 0.00000 0.00000 3.12879 D78 -0.03422 0.00000 0.00000 0.00000 0.00000 -0.03421 D79 -0.01231 0.00000 0.00000 0.00000 0.00000 -0.01231 D80 3.10787 0.00000 0.00000 0.00001 0.00001 3.10788 D81 -3.13205 0.00000 0.00000 0.00000 0.00000 -3.13205 D82 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D83 0.00905 -0.00000 0.00000 -0.00000 -0.00000 0.00905 D84 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-0.00000 0.00000 -0.00000 -0.00000 0.00185 D121 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D122 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D123 -0.00807 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D124 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032636 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.390360D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012598 7.923685 6.658858 2 9 0 -2.051487 10.791715 2.833988 3 9 0 2.376413 9.529676 -0.065079 4 8 0 1.080094 8.397036 4.427081 5 7 0 1.116604 11.146323 5.106759 6 7 0 2.110593 10.852410 5.988566 7 7 0 2.785520 12.454069 4.522893 8 7 0 -0.512291 7.354801 6.481260 9 7 0 3.797640 4.318771 12.037438 10 6 0 3.080959 11.664759 5.596162 11 6 0 1.545499 12.094091 4.239708 12 6 0 -0.121248 10.396265 5.120940 13 6 0 -0.070458 9.166307 4.161113 14 6 0 -1.365548 8.292415 4.345296 15 6 0 -1.340443 7.063717 3.416273 16 6 0 -1.496255 7.843955 5.778797 17 6 0 -2.217959 7.248479 8.039248 18 6 0 -0.891321 7.017086 7.769929 19 6 0 3.001515 4.784002 11.311231 20 6 0 0.107685 6.453107 8.692885 21 6 0 -0.128994 6.388964 10.076938 22 6 0 0.813008 5.841634 10.936696 23 6 0 2.026477 5.349390 10.426414 24 6 0 2.277571 5.418600 9.046420 25 6 0 1.327021 5.964668 8.193590 26 6 0 0.043675 9.657209 2.718397 27 6 0 1.171353 9.352162 1.950469 28 6 0 1.279098 9.839231 0.653510 29 6 0 0.298974 10.634605 0.072199 30 6 0 -0.830951 10.947324 0.827428 31 6 0 -0.935593 10.456990 2.121196 32 1 0 4.034062 11.694427 6.105628 33 1 0 0.927880 12.477137 3.439787 34 1 0 0.968887 8.014896 5.317355 35 1 0 -2.229825 8.913273 4.097307 36 1 0 -2.764111 7.041123 8.947366 37 1 0 -1.049200 6.787938 10.490741 38 1 0 0.623002 5.799383 12.003645 39 1 0 3.215079 5.042247 8.651789 40 1 0 1.519332 6.012398 7.128334 41 1 0 1.961306 8.747002 2.373891 42 1 0 0.425255 10.996008 -0.941572 43 1 0 -1.630133 11.563211 0.431210 44 1 0 -0.947220 11.054746 4.847586 45 1 0 -0.263848 10.057617 6.147389 46 1 0 -0.443714 6.472462 3.611319 47 1 0 -2.221779 6.438368 3.581921 48 1 0 -1.328896 7.377324 2.369657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876367 0.000000 3 F 8.765385 5.440922 0.000000 4 O 4.685618 4.251967 4.810699 0.000000 5 N 5.463032 3.915104 5.563145 2.832292 0.000000 6 N 5.939175 5.222830 6.202170 3.086912 1.360875 7 N 7.661912 5.386321 5.456091 4.401951 2.199177 8 N 2.570351 5.242526 7.478586 2.800284 4.349504 9 N 9.397013 12.681276 13.253088 9.051786 10.091468 10 C 7.228859 5.893540 6.091356 4.006024 2.089732 11 C 6.634819 4.075603 5.079157 3.730942 1.354250 12 C 4.103504 3.018667 5.821004 2.433429 1.447434 13 C 4.054507 2.885773 4.896929 1.409357 2.494760 14 C 2.863792 3.000177 5.914770 2.449245 3.858199 15 C 3.748334 3.839610 5.658249 2.942528 5.055937 16 C 1.755039 4.203506 7.210416 2.961521 4.264306 17 C 1.729980 6.298965 9.591258 5.024349 5.908637 18 C 2.560511 6.321180 8.853166 4.118904 5.307997 19 C 8.226283 11.553748 12.342310 8.008583 9.084464 20 C 4.004501 7.603434 9.555854 4.787642 5.992036 21 C 4.727982 8.691405 10.908788 6.116791 6.991900 22 C 6.104924 9.917787 11.708328 6.998321 7.887969 23 C 6.798070 10.192822 11.299057 6.795277 7.920293 24 C 6.321534 9.284687 9.996506 5.625240 7.048091 25 C 5.002544 7.964925 9.056276 4.490432 6.035093 26 C 5.279502 2.385408 3.633961 2.362583 3.012128 27 C 6.458709 3.638628 2.355019 2.655975 3.631003 28 C 7.625758 4.093227 1.347700 4.044672 4.643956 29 C 7.854914 3.629991 2.357003 4.958010 5.126126 30 C 6.921528 2.353764 3.618491 4.807656 4.705873 31 C 5.596603 1.365772 4.075426 3.691004 3.687856 32 H 8.011241 6.967957 6.746227 4.734580 3.132047 33 H 6.828156 3.476244 4.803110 4.200613 2.141374 34 H 4.202400 4.795882 5.765960 0.975185 3.141975 35 H 2.855444 2.270753 6.238817 3.366127 4.147781 36 H 2.465346 7.207507 10.669679 6.086820 6.831023 37 H 4.452884 8.698314 11.431417 6.625032 7.257650 38 H 6.804189 10.777702 12.753182 8.022534 8.740735 39 H 7.145517 9.728304 9.839928 5.801804 7.364141 40 H 4.940831 7.350783 8.053014 3.629903 5.532281 41 H 6.616533 4.527145 2.594893 2.261548 3.733475 42 H 8.889575 4.520049 2.593335 6.000492 6.089571 43 H 7.344451 2.558532 4.520396 5.773818 5.438669 44 H 4.165337 2.311529 6.124268 3.369013 2.082049 45 H 3.517228 3.835776 6.770854 2.742840 2.042997 46 H 4.241781 4.673876 5.551178 2.586782 5.149360 47 H 3.507008 4.420411 6.633262 3.931035 5.969487 48 H 4.640109 3.520767 4.928476 3.328068 5.260946 6 7 8 9 10 6 N 0.000000 7 N 2.273551 0.000000 8 N 4.399492 6.380696 0.000000 9 N 9.062197 11.120964 7.659249 0.000000 10 C 1.324954 1.364624 5.680720 9.796286 0.000000 11 C 2.218019 1.321904 5.632044 11.239765 2.093306 12 C 2.437613 3.611304 3.354680 10.006575 3.476930 13 C 3.307493 4.369997 2.976550 10.024833 4.270019 14 C 4.619249 5.880669 2.483849 10.080546 5.719161 15 C 5.734155 6.877796 3.188214 10.404764 6.743167 16 C 4.701505 6.415921 1.304189 8.923162 5.965131 17 C 5.994162 8.031047 2.312561 7.794623 7.317837 18 C 5.185986 7.322785 1.385057 6.890493 6.488847 19 C 8.120966 10.244907 6.502651 1.173725 8.945008 20 C 5.538849 7.782749 2.467531 5.418227 6.752139 21 C 6.453905 8.725096 3.742815 4.852598 7.629887 22 C 7.160697 9.420826 4.888457 3.526864 8.220322 23 C 7.069993 9.268450 5.102085 2.606643 8.020422 24 C 6.237359 8.379627 4.255850 3.530782 7.180824 25 C 5.419053 7.596944 2.871867 4.856758 6.504920 26 C 4.049032 4.312348 4.446269 11.376980 4.640785 27 C 4.408984 4.341051 5.229931 11.574945 4.720781 28 C 5.493700 4.907016 6.583626 12.900091 5.568578 29 C 6.191349 5.413136 7.245089 13.974883 6.270153 30 C 5.941299 5.385685 6.706234 13.821211 6.209555 31 C 4.938842 4.858308 5.367767 12.586226 5.446723 32 H 2.102958 2.154290 6.296251 9.467976 1.081130 33 H 3.245740 2.150460 6.128864 12.194838 3.153674 34 H 3.131374 4.861850 1.996067 8.174515 4.226120 35 H 5.116281 6.154026 3.325956 10.976587 6.166171 36 H 6.858800 8.926048 3.354216 7.747020 8.171501 37 H 6.839137 9.078839 4.084794 5.655166 8.049752 38 H 7.995447 10.243192 5.848500 3.503096 9.027737 39 H 6.486188 8.495140 4.894118 3.510756 7.294691 40 H 5.007432 7.063050 2.519572 5.670834 6.060975 41 H 4.185798 4.363472 4.992733 10.787284 4.488871 42 H 7.133569 6.128391 8.320806 14.980426 7.088156 43 H 6.736651 6.085514 7.454085 14.718938 6.991525 44 H 3.270014 3.999610 4.067879 10.935310 4.142307 45 H 2.508962 4.204832 2.734668 9.171844 3.751599 46 H 5.599976 6.858465 3.003296 9.676102 6.582011 47 H 6.636652 7.883345 3.488318 10.593482 7.713065 48 H 6.082993 6.880275 4.191972 11.362310 6.945448 11 12 13 14 15 11 C 0.000000 12 C 2.537170 0.000000 13 C 3.345058 1.560975 0.000000 14 C 4.789372 2.564389 1.573172 0.000000 15 C 5.857591 3.936776 2.566814 1.540589 0.000000 16 C 5.448368 2.972828 2.529509 1.507688 2.492904 17 C 7.216653 4.777162 4.830089 3.932135 4.709148 18 C 6.646542 4.362224 4.279780 3.685032 4.377009 19 C 10.274426 8.920137 8.931171 8.938929 9.294088 20 C 7.329311 5.325382 5.284898 4.945200 5.505684 21 C 8.332206 6.373416 6.535599 6.164731 6.803482 22 C 9.191268 7.445838 7.598848 7.361996 7.917551 23 C 9.165024 7.630971 7.630203 7.559579 7.963489 24 C 8.258486 6.777970 6.589748 6.605430 6.891661 25 C 7.297311 5.583700 5.335196 5.241918 5.580863 26 C 3.241644 2.519051 1.528214 2.548602 3.021426 27 C 3.591486 3.579505 2.542358 3.646112 3.700633 28 C 4.244547 4.714784 3.818037 4.797508 4.711511 29 C 4.588252 5.071803 4.360229 5.149354 5.159628 30 C 4.313495 4.386524 3.855363 4.439564 4.695115 31 C 3.650207 3.108909 2.564290 3.133188 3.654509 32 H 3.135974 4.463344 5.198040 6.620291 7.586924 33 H 1.080765 2.873496 3.532504 4.857125 5.869494 34 H 4.258361 2.626383 1.934653 2.543915 3.138767 35 H 4.938719 2.773659 2.175078 1.092674 2.162329 36 H 8.140471 5.734390 5.889006 4.969985 5.711421 37 H 8.600182 6.535738 6.832186 6.334826 7.085829 38 H 10.037583 8.310045 8.562849 8.295773 8.899248 39 H 8.484248 7.229348 6.925951 7.077544 7.228399 40 H 6.732892 5.093075 4.612914 4.611541 4.802393 41 H 3.854501 3.821436 2.738255 3.893719 3.849877 42 H 5.413538 6.116569 5.443430 6.202207 6.129552 43 H 4.987096 5.062812 4.699990 5.107659 5.407399 44 H 2.768285 1.091123 2.192295 2.838620 4.258121 45 H 3.325689 1.090235 2.185664 2.752675 4.193029 46 H 5.996211 4.216535 2.774598 2.168117 1.091672 47 H 6.827318 4.737695 3.522116 2.180221 1.093277 48 H 5.831563 4.259340 2.827267 2.177587 1.092652 16 17 18 19 20 16 C 0.000000 17 C 2.446444 0.000000 18 C 2.239255 1.373333 0.000000 19 C 7.758935 6.634940 5.716788 0.000000 20 C 3.605411 2.543321 1.472391 4.244514 0.000000 21 C 4.739243 3.042158 2.509576 3.728199 1.405608 22 C 5.995491 4.422803 3.783496 2.459354 2.430241 23 C 6.342937 5.226887 4.283885 1.432921 2.811597 24 C 5.549907 4.957080 3.771799 2.460930 2.429732 25 C 4.163392 3.773444 2.491609 3.730628 1.405222 26 C 3.876251 6.263260 5.776023 10.311826 6.779740 27 C 4.903766 7.279159 6.601009 10.575512 7.415935 28 C 6.160542 8.572662 7.957301 11.920952 8.801682 29 C 6.601199 9.015247 8.588265 12.955660 9.583201 30 C 5.881290 8.222870 7.978015 12.750861 9.107383 31 C 4.529938 6.852908 6.613856 11.495232 7.765733 32 H 6.746656 7.911581 6.993341 8.713119 7.041433 33 H 5.728331 7.641349 7.202207 11.200176 8.034719 34 H 2.513776 4.260526 3.235910 7.106110 3.817729 35 H 2.123435 4.279086 4.344568 9.821329 5.712767 36 H 3.505970 1.079795 2.212301 6.627586 2.942403 37 H 4.849479 2.754617 2.735005 4.593174 2.163973 38 H 6.886237 5.087964 4.658361 2.677268 3.413801 39 H 6.188725 5.895810 4.641141 2.680472 3.412933 40 H 3.777514 4.040421 2.689292 4.604612 2.152856 41 H 4.935950 7.197784 6.344077 9.831758 6.973346 42 H 7.667528 10.083932 9.667235 13.977028 10.656527 43 H 6.515172 8.766110 8.664288 13.630286 9.868558 44 H 3.387886 5.127294 4.984567 9.833282 6.088861 45 H 2.560271 3.910107 3.503025 8.070866 4.428327 46 H 2.772507 4.832877 4.217938 8.602857 5.111431 47 H 2.707088 4.530349 4.432205 9.474279 5.616811 48 H 3.444994 5.740322 5.429934 10.267888 6.549897 21 22 23 24 25 21 C 0.000000 22 C 1.387848 0.000000 23 C 2.418451 1.405418 0.000000 24 C 2.791976 2.428383 1.404358 0.000000 25 C 2.418058 2.793560 2.419361 1.388904 0.000000 26 C 8.053531 9.093455 9.049991 7.937252 6.727524 27 C 8.747054 9.654248 9.412496 8.188355 7.104641 28 C 10.133512 11.042733 10.780859 9.538337 8.477462 29 C 10.876738 11.885878 11.752767 10.566845 9.424552 30 C 10.335609 11.444124 11.473548 10.381788 9.151177 31 C 8.971805 10.103077 10.190098 9.147051 7.885072 32 H 7.826256 8.244367 7.934676 7.149793 6.672166 33 H 9.068331 10.012330 10.041149 9.114766 8.072808 34 H 5.148070 6.026969 5.858831 4.728566 3.550271 35 H 6.822142 8.091418 8.418727 7.551363 6.174542 36 H 2.940253 4.265207 5.291434 5.297259 4.297010 37 H 1.084985 2.135927 3.396078 3.876668 3.406039 38 H 2.150652 1.084559 2.158679 3.409952 3.878077 39 H 3.876534 3.410244 2.157871 1.084572 2.150714 40 H 3.398977 3.877070 3.402074 2.146294 1.083528 41 H 8.322658 9.114899 8.740203 7.463306 6.481713 42 H 11.955736 12.954195 12.793722 11.588725 10.467987 43 H 11.048363 12.209448 12.324223 11.280436 10.017135 44 H 7.055858 8.206838 8.515708 7.732763 6.502062 45 H 5.377598 6.470827 6.761882 6.031889 4.844589 46 H 6.473813 7.459119 7.335439 6.168983 4.938681 47 H 6.824034 7.978643 8.129000 7.151561 5.838310 48 H 7.862493 8.963273 8.960044 7.837243 6.554975 26 27 28 29 30 26 C 0.000000 27 C 1.398007 0.000000 28 C 2.413123 1.389586 0.000000 29 C 2.832463 2.435898 1.389670 0.000000 30 C 2.450537 2.795529 2.389649 1.394595 0.000000 31 C 1.398308 2.385165 2.727743 2.398769 1.387520 32 H 5.616653 5.562972 6.384135 7.174704 7.217057 33 H 3.042075 3.470276 3.852952 3.889871 3.501176 34 H 3.210575 3.628388 5.017558 5.901129 5.656677 35 H 2.761093 4.045930 5.002967 5.055621 4.097111 36 H 7.316257 8.353763 9.641836 10.053069 9.215688 37 H 8.356818 9.189252 10.559473 11.187512 10.522724 38 H 10.071458 10.676576 12.065505 12.878034 12.390444 39 H 8.158481 8.225563 9.525311 10.648357 10.604759 40 H 5.908447 6.171337 7.525006 8.523093 8.341387 41 H 2.150457 1.081448 2.148973 3.409424 3.876810 42 H 3.915783 3.409221 2.147433 1.083647 2.170204 43 H 3.415509 3.878815 3.388974 2.170864 1.083973 44 H 2.732843 3.972459 4.901453 4.953165 4.023273 45 H 3.465960 4.491281 5.710611 6.128427 5.423575 46 H 3.343272 3.695881 4.801234 5.513654 5.284353 47 H 4.029751 4.760796 5.691889 6.023350 5.463727 48 H 2.683923 3.213557 3.975900 4.305595 3.920627 31 32 33 34 35 31 C 0.000000 32 H 6.488793 0.000000 33 H 3.048313 4.167459 0.000000 34 H 4.450427 4.853414 4.841337 0.000000 35 H 2.821899 7.141740 4.806720 3.539400 0.000000 36 H 7.849091 8.714578 8.574058 5.297214 5.226230 37 H 9.139154 8.315191 9.273176 5.687004 6.840096 38 H 11.035639 9.009633 10.863932 7.052277 8.963543 39 H 9.444373 7.169740 9.363431 5.000047 8.085489 40 H 7.131093 6.297241 7.466462 2.755473 5.626578 41 H 3.373416 5.187437 4.014725 3.191372 4.534687 42 H 3.394553 7.948227 4.652170 6.953901 6.064448 43 H 2.135921 8.018687 4.053421 6.574181 4.563120 44 H 2.791174 5.177358 2.742462 3.623925 2.606511 45 H 4.101338 4.599231 3.821701 2.526124 3.062258 46 H 4.282391 7.317170 6.161722 2.699093 3.063321 47 H 4.465122 8.551655 6.812290 3.959485 2.528012 48 H 3.114605 7.833019 5.678583 3.791467 2.481046 36 37 38 39 40 36 H 0.000000 37 H 2.320997 0.000000 38 H 4.728138 2.462190 0.000000 39 H 6.311385 4.961174 4.304307 0.000000 40 H 4.766029 4.301696 4.961596 2.477432 0.000000 41 H 8.273461 8.876053 10.159315 7.396564 5.502557 42 H 11.117745 12.271090 13.950723 11.630261 9.547605 43 H 9.708764 11.150555 13.123245 11.557550 9.251060 44 H 6.018177 7.075397 9.016297 8.242987 6.058957 45 H 4.815644 5.492931 7.294847 6.597643 4.528331 46 H 5.846453 6.913218 8.486581 6.390511 4.053962 47 H 5.426365 7.016333 8.912155 7.563871 5.172466 48 H 6.740855 8.147245 9.955578 8.097251 5.711430 41 42 43 44 45 41 H 0.000000 42 H 4.290661 0.000000 43 H 4.960188 2.535916 0.000000 44 H 4.461432 5.949915 4.497698 0.000000 45 H 4.572560 7.183927 6.066980 1.775035 0.000000 46 H 3.533960 6.476603 6.118529 4.772756 4.395149 47 H 4.928217 6.945564 6.044919 4.953519 4.849132 48 H 3.563910 5.209237 4.622766 4.450757 4.752847 46 47 48 46 H 0.000000 47 H 1.778634 0.000000 48 H 1.773146 1.774391 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319447 0.0727139 0.0650521 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0113707327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9527417564 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000512 -0.000244 0.000373 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157136 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001713 -0.000016787 0.000008256 2 9 0.000000961 0.000003159 0.000003353 3 9 -0.000001813 0.000001668 0.000002659 4 8 0.000009845 0.000023843 0.000036835 5 7 -0.000029929 0.000044146 0.000016212 6 7 0.000011988 -0.000019988 -0.000017302 7 7 -0.000002403 -0.000003579 -0.000002483 8 7 0.000001764 -0.000008584 -0.000004284 9 7 -0.015868976 0.009271721 -0.014472595 10 6 0.000001183 -0.000002281 -0.000000176 11 6 0.000001287 0.000001052 -0.000003194 12 6 0.000009591 -0.000010518 -0.000013734 13 6 0.000003438 -0.000028388 -0.000002039 14 6 -0.000014734 0.000004422 -0.000004022 15 6 -0.000004938 -0.000002850 0.000001041 16 6 0.000007658 0.000009434 0.000004125 17 6 -0.000014677 -0.000000466 0.000000073 18 6 0.000021532 -0.000007645 0.000003428 19 6 0.015524548 -0.009068269 0.014159819 20 6 -0.000043062 0.000027180 -0.000040750 21 6 0.000029308 -0.000038384 0.000072004 22 6 -0.000235605 0.000098892 0.000091502 23 6 0.000445077 -0.000264837 0.000409862 24 6 0.000041116 0.000012025 -0.000269320 25 6 0.000080361 -0.000012431 0.000027024 26 6 0.000021914 0.000013987 0.000005062 27 6 -0.000005427 -0.000012568 -0.000003980 28 6 0.000001602 -0.000003657 -0.000002917 29 6 0.000004896 0.000009499 0.000004209 30 6 -0.000003022 -0.000006631 -0.000002957 31 6 0.000002627 0.000001604 0.000000021 32 1 -0.000000832 0.000000915 0.000000822 33 1 -0.000003168 0.000006309 0.000005107 34 1 -0.000014186 -0.000026142 -0.000020062 35 1 0.000009491 0.000009945 -0.000009119 36 1 0.000001055 0.000014347 0.000006004 37 1 0.000002548 -0.000010160 0.000005849 38 1 0.000004320 -0.000000081 -0.000010374 39 1 -0.000008424 0.000003898 0.000006631 40 1 0.000005251 -0.000007264 0.000002997 41 1 0.000003785 0.000006167 0.000002120 42 1 -0.000003392 -0.000006777 -0.000002723 43 1 0.000000923 0.000000923 0.000000342 44 1 -0.000014099 -0.000017354 -0.000000385 45 1 0.000020128 0.000011416 0.000007010 46 1 0.000004279 0.000003795 -0.000005761 47 1 0.000004370 -0.000004984 0.000004501 48 1 -0.000006445 0.000000277 0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868976 RMS 0.002727952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393190 RMS 0.001451282 Search for a local minimum. Step number 153 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312057 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31654 0.00001 0.00000 0.00002 0.00002 3.31656 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58094 0.00000 0.00000 0.00000 0.00000 2.58094 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66330 0.00000 0.00000 0.00000 0.00000 2.66330 R6 1.84283 -0.00001 0.00000 -0.00001 -0.00001 1.84282 R7 2.57168 0.00000 0.00000 0.00000 0.00000 2.57169 R8 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R9 2.73525 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50380 -0.00000 0.00000 -0.00000 -0.00000 2.50380 R11 2.57877 0.00000 0.00000 0.00000 0.00000 2.57877 R12 2.49804 -0.00000 0.00000 -0.00001 -0.00001 2.49803 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61738 -0.00000 0.00000 -0.00000 -0.00000 2.61737 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94982 0.00000 0.00000 0.00000 0.00000 2.94982 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97286 0.00000 0.00000 0.00001 0.00001 2.97287 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91129 0.00000 0.00000 0.00000 0.00000 2.91129 R24 2.84912 0.00000 0.00000 0.00000 0.00000 2.84912 R25 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59522 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78242 -0.00003 0.00000 -0.00007 -0.00007 2.78235 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65621 0.00007 0.00000 0.00015 0.00015 2.65636 R34 2.65548 0.00007 0.00000 0.00014 0.00014 2.65562 R35 2.62265 -0.00007 0.00000 -0.00015 -0.00015 2.62250 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R37 2.65585 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65385 0.00020 0.00000 0.00043 0.00043 2.65428 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R43 2.64185 0.00000 0.00000 0.00000 0.00000 2.64185 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86824 0.00000 0.00000 0.00000 0.00000 1.86825 A3 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A4 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A5 2.26501 0.00000 0.00000 0.00000 0.00000 2.26501 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78653 0.00000 0.00000 0.00000 0.00000 1.78653 A8 1.96722 -0.00001 0.00000 -0.00001 -0.00001 1.96721 A9 2.01419 -0.00000 0.00000 -0.00000 -0.00000 2.01418 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14792 0.00000 0.00000 0.00000 0.00000 2.14792 A12 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A13 2.14234 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21194 0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90943 -0.00000 0.00000 -0.00000 -0.00000 1.90943 A17 1.85672 -0.00000 0.00000 -0.00000 -0.00000 1.85672 A18 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92420 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.90108 0.00000 0.00000 0.00000 0.00000 1.90108 A21 1.91836 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.92491 0.00000 0.00000 0.00001 0.00001 1.92492 A23 1.86766 0.00000 0.00000 0.00000 0.00000 1.86766 A24 1.91657 -0.00000 0.00000 -0.00000 -0.00000 1.91657 A25 1.90690 0.00000 0.00000 0.00001 0.00001 1.90691 A26 1.92885 -0.00000 0.00000 -0.00001 -0.00001 1.92884 A27 1.93801 0.00000 0.00000 0.00000 0.00000 1.93801 A28 1.92615 0.00000 0.00000 0.00001 0.00001 1.92616 A29 1.88489 -0.00000 0.00000 -0.00001 -0.00001 1.88488 A30 1.91510 -0.00000 0.00000 -0.00001 -0.00001 1.91509 A31 1.90625 0.00000 0.00000 0.00000 0.00000 1.90625 A32 1.89255 0.00000 0.00000 0.00000 0.00000 1.89255 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90215 -0.00000 0.00000 -0.00000 -0.00000 1.90215 A37 1.89432 0.00000 0.00000 0.00000 0.00000 1.89432 A38 1.89423 0.00000 0.00000 0.00000 0.00000 1.89423 A39 1.98101 0.00000 0.00000 0.00000 0.00000 1.98101 A40 2.13905 -0.00000 0.00000 -0.00001 -0.00001 2.13905 A41 2.16310 0.00000 0.00000 0.00000 0.00000 2.16310 A42 1.93157 -0.00001 0.00000 -0.00002 -0.00002 1.93156 A43 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A44 2.24103 0.00001 0.00000 0.00001 0.00001 2.24104 A45 1.98857 0.00001 0.00000 0.00002 0.00002 1.98859 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21059 -0.00000 0.00000 -0.00001 -0.00001 2.21058 A48 2.11819 -0.00002 0.00000 -0.00004 -0.00004 2.11815 A49 2.09342 -0.00002 0.00000 -0.00005 -0.00005 2.09337 A50 2.07158 0.00004 0.00000 0.00009 0.00009 2.07167 A51 2.11029 0.00001 0.00000 0.00003 0.00003 2.11032 A52 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A53 2.07650 -0.00002 0.00000 -0.00003 -0.00003 2.07646 A54 2.09353 -0.00004 0.00000 -0.00009 -0.00009 2.09344 A55 2.10120 0.00002 0.00000 0.00005 0.00005 2.10125 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09613 A58 2.09967 -0.00000 0.00000 -0.00001 -0.00001 2.09966 A59 2.08736 0.00001 0.00000 0.00002 0.00002 2.08739 A60 2.09484 -0.00004 0.00000 -0.00009 -0.00009 2.09476 A61 2.08863 0.00002 0.00000 0.00004 0.00004 2.08867 A62 2.09971 0.00002 0.00000 0.00005 0.00005 2.09976 A63 2.10871 0.00001 0.00000 0.00003 0.00003 2.10874 A64 2.08061 0.00000 0.00000 0.00000 0.00000 2.08062 A65 2.09385 -0.00002 0.00000 -0.00003 -0.00003 2.09382 A66 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A67 2.13486 -0.00000 0.00000 -0.00001 -0.00001 2.13485 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 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0.00000 0.01295 D29 -3.13913 0.00000 0.00000 0.00000 0.00000 -3.13913 D30 0.90134 0.00002 0.00000 0.00004 0.00004 0.90138 D31 3.02194 0.00002 0.00000 0.00004 0.00004 3.02198 D32 -1.14310 0.00002 0.00000 0.00004 0.00004 -1.14306 D33 3.03173 0.00002 0.00000 0.00004 0.00004 3.03177 D34 -1.13086 0.00002 0.00000 0.00004 0.00004 -1.13081 D35 0.98729 0.00002 0.00000 0.00003 0.00003 0.98733 D36 -1.15704 0.00002 0.00000 0.00004 0.00004 -1.15700 D37 0.96356 0.00002 0.00000 0.00004 0.00004 0.96361 D38 3.08171 0.00002 0.00000 0.00003 0.00003 3.08175 D39 -1.01845 0.00000 0.00000 0.00000 0.00000 -1.01844 D40 1.10918 0.00000 0.00000 0.00000 0.00000 1.10919 D41 -3.10801 0.00000 0.00000 0.00001 0.00001 -3.10801 D42 -3.13511 0.00000 0.00000 0.00000 0.00000 -3.13511 D43 -1.00748 0.00000 0.00000 0.00000 0.00000 -1.00748 D44 1.05850 0.00000 0.00000 0.00001 0.00001 1.05851 D45 1.04314 0.00000 0.00000 0.00001 0.00001 1.04315 D46 -3.11241 0.00000 0.00000 0.00000 0.00000 -3.11241 D47 -1.04642 0.00000 0.00000 0.00001 0.00001 -1.04642 D48 -0.03532 0.00001 0.00000 0.00002 0.00002 -0.03531 D49 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D50 2.04089 0.00001 0.00000 0.00002 0.00002 2.04090 D51 -1.06409 0.00000 0.00000 0.00000 0.00000 -1.06409 D52 -2.13161 0.00001 0.00000 0.00001 0.00001 -2.13160 D53 1.04659 -0.00000 0.00000 -0.00000 -0.00000 1.04659 D54 0.99867 -0.00000 0.00000 -0.00001 -0.00001 0.99866 D55 3.09762 -0.00000 0.00000 -0.00001 -0.00001 3.09762 D56 -1.08870 -0.00000 0.00000 -0.00000 -0.00000 -1.08870 D57 -1.13539 -0.00001 0.00000 -0.00001 -0.00001 -1.13540 D58 0.96357 -0.00001 0.00000 -0.00001 -0.00001 0.96355 D59 3.06043 -0.00001 0.00000 -0.00001 -0.00001 3.06042 D60 3.07545 -0.00001 0.00000 -0.00001 -0.00001 3.07544 D61 -1.10878 -0.00001 0.00000 -0.00001 -0.00001 -1.10880 D62 0.98808 -0.00001 0.00000 -0.00001 -0.00001 0.98807 D63 2.35398 0.00001 0.00000 0.00002 0.00002 2.35400 D64 -0.79639 0.00000 0.00000 0.00001 0.00001 -0.79638 D65 -1.78810 0.00001 0.00000 0.00002 0.00002 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-0.00002 0.02136 D103 -0.00105 -0.00000 0.00000 -0.00001 -0.00001 -0.00105 D104 3.12823 -0.00000 0.00000 -0.00001 -0.00001 3.12822 D105 -0.02651 0.00001 0.00000 0.00002 0.00002 -0.02649 D106 3.10525 0.00001 0.00000 0.00002 0.00002 3.10527 D107 -3.13270 0.00000 0.00000 0.00000 0.00000 -3.13270 D108 -0.00095 0.00000 0.00000 0.00001 0.00001 -0.00094 D109 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14115 D110 0.00238 0.00000 0.00000 0.00000 0.00000 0.00238 D111 0.01283 0.00000 0.00000 0.00000 0.00000 0.01283 D112 -3.12682 0.00000 0.00000 0.00000 0.00000 -3.12682 D113 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D114 -0.00179 0.00000 0.00000 0.00001 0.00001 -0.00178 D115 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D116 3.13786 0.00000 0.00000 0.00001 0.00001 3.13786 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D119 -3.13981 -0.00000 0.00000 -0.00001 -0.00001 -3.13982 D120 0.00185 -0.00000 0.00000 -0.00001 -0.00001 0.00184 D121 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D122 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D123 -0.00807 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D124 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032684 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-5.642056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012058 7.923224 6.659467 2 9 0 -2.051376 10.791366 2.834612 3 9 0 2.376293 9.529560 -0.064905 4 8 0 1.080481 8.396863 4.427394 5 7 0 1.116857 11.146175 5.107054 6 7 0 2.110991 10.852301 5.988714 7 7 0 2.785596 12.454056 4.522998 8 7 0 -0.511718 7.354510 6.481703 9 7 0 3.780344 4.329397 12.020847 10 6 0 3.081243 11.664733 5.596201 11 6 0 1.545565 12.094001 4.239971 12 6 0 -0.120925 10.396011 5.121369 13 6 0 -0.070141 9.166064 4.161527 14 6 0 -1.365171 8.292095 4.345807 15 6 0 -1.340067 7.063401 3.416775 16 6 0 -1.495751 7.843609 5.779311 17 6 0 -2.217311 7.248057 8.039796 18 6 0 -0.890666 7.016756 7.770383 19 6 0 3.002103 4.784104 11.311057 20 6 0 0.108405 6.452841 8.693253 21 6 0 -0.128281 6.388635 10.077381 22 6 0 0.813689 5.841402 10.937107 23 6 0 2.027369 5.349216 10.426658 24 6 0 2.278453 5.418514 9.046435 25 6 0 1.327810 5.964525 8.193799 26 6 0 0.043834 9.656977 2.718804 27 6 0 1.171453 9.351991 1.950765 28 6 0 1.279037 9.839057 0.653792 29 6 0 0.298807 10.634371 0.072576 30 6 0 -0.831058 10.947031 0.827919 31 6 0 -0.935538 10.456701 2.121701 32 1 0 4.034415 11.694454 6.105536 33 1 0 0.927808 12.477032 3.440148 34 1 0 0.969358 8.014679 5.317652 35 1 0 -2.229498 8.912910 4.097885 36 1 0 -2.763397 7.040668 8.947948 37 1 0 -1.048519 6.787510 10.491197 38 1 0 0.623707 5.799098 12.004045 39 1 0 3.215960 5.042275 8.651726 40 1 0 1.520028 6.012337 7.128533 41 1 0 1.961485 8.746879 2.374110 42 1 0 0.424959 10.995768 -0.941213 43 1 0 -1.630316 11.562871 0.431780 44 1 0 -0.946983 11.054424 4.848112 45 1 0 -0.263379 10.057345 6.147832 46 1 0 -0.443286 6.472200 3.611744 47 1 0 -2.221350 6.437996 3.582491 48 1 0 -1.328624 7.377018 2.370163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876336 0.000000 3 F 8.765376 5.440920 0.000000 4 O 4.685654 4.251956 4.810705 0.000000 5 N 5.463089 3.915046 5.563163 2.832309 0.000000 6 N 5.939278 5.222774 6.202123 3.086882 1.360877 7 N 7.661966 5.386231 5.456103 4.401974 2.199174 8 N 2.570357 5.242499 7.478604 2.800318 4.349556 9 N 9.369990 12.655153 13.231722 9.027406 10.067927 10 C 7.228951 5.893465 6.091309 4.006012 2.089732 11 C 6.634852 4.075522 5.079215 3.730986 1.354251 12 C 4.103543 3.018643 5.821020 2.433427 1.447431 13 C 4.054532 2.885758 4.896927 1.409358 2.494759 14 C 2.863795 3.000157 5.914749 2.449254 3.858203 15 C 3.748319 3.839609 5.658212 2.942537 5.055943 16 C 1.755049 4.203480 7.210411 2.961544 4.264340 17 C 1.729965 6.298929 9.591279 5.024404 5.908721 18 C 2.560492 6.321136 8.853189 4.118943 5.308067 19 C 8.225660 11.553136 12.341941 8.008088 9.084038 20 C 4.004448 7.603363 9.555881 4.787662 5.992094 21 C 4.727924 8.691377 10.908908 6.116898 6.992046 22 C 6.104795 9.917719 11.708480 6.998422 7.888095 23 C 6.798020 10.192758 11.299112 6.795286 7.920351 24 C 6.321448 9.284488 9.996339 5.625055 7.047988 25 C 5.002512 7.964809 9.056213 4.490351 6.035064 26 C 5.279508 2.385405 3.633956 2.362585 3.012113 27 C 6.458716 3.638629 2.355015 2.655982 3.631011 28 C 7.625749 4.093229 1.347696 4.044679 4.643964 29 C 7.854888 3.629994 2.357001 4.958013 5.126121 30 C 6.921497 2.353768 3.618489 4.807656 4.705850 31 C 5.596585 1.365774 4.075421 3.691001 3.687822 32 H 8.011353 6.967881 6.746146 4.734553 3.132047 33 H 6.828156 3.476159 4.803238 4.200683 2.141376 34 H 4.202440 4.795864 5.765956 0.975178 3.142033 35 H 2.855448 2.270723 6.238781 3.366132 4.147769 36 H 2.465337 7.207467 10.669701 6.086877 6.831108 37 H 4.452807 8.698268 11.431512 6.625131 7.257810 38 H 6.804058 10.777630 12.753332 8.022634 8.740876 39 H 7.145430 9.728088 9.839737 5.801595 7.364002 40 H 4.940781 7.350632 8.052925 3.629782 5.532198 41 H 6.616556 4.527145 2.594889 2.261560 3.733496 42 H 8.889541 4.520052 2.593335 6.000496 6.089571 43 H 7.344408 2.558538 4.520394 5.773817 5.438638 44 H 4.165327 2.311507 6.124305 3.369013 2.082044 45 H 3.517311 3.835772 6.770859 2.742821 2.042994 46 H 4.241777 4.673873 5.551146 2.586790 5.149373 47 H 3.506979 4.420412 6.633218 3.931045 5.969495 48 H 4.640088 3.520776 4.928428 3.328074 5.260941 6 7 8 9 10 6 N 0.000000 7 N 2.273552 0.000000 8 N 4.399566 6.380766 0.000000 9 N 9.040002 11.100331 7.632511 0.000000 10 C 1.324954 1.364626 5.680801 9.776092 0.000000 11 C 2.218023 1.321901 5.632099 11.217189 2.093308 12 C 2.437608 3.611296 3.354691 9.981307 3.476924 13 C 3.307468 4.369987 2.976564 9.999425 4.269995 14 C 4.619252 5.880662 2.483847 10.054130 5.719158 15 C 5.734145 6.877789 3.188210 10.378990 6.743155 16 C 4.701560 6.415955 1.304183 8.896271 5.965182 17 C 5.994306 8.031150 2.312582 7.767832 7.317982 18 C 5.186106 7.322885 1.385055 6.863430 6.488977 19 C 8.120617 10.244647 6.502045 1.147266 8.944769 20 C 5.538965 7.782864 2.467492 5.391199 6.752283 21 C 6.454134 8.725319 3.742839 4.826476 7.630153 22 C 7.160914 9.421062 4.888438 3.501670 8.220599 23 C 7.070098 9.268596 5.102043 2.579610 8.020581 24 C 6.237287 8.379591 4.255701 3.505563 7.180797 25 C 5.419052 7.596969 2.871794 4.830617 6.504953 26 C 4.048981 4.312311 4.446279 11.352208 4.640727 27 C 4.408934 4.341043 5.229951 11.551594 4.720729 28 C 5.493651 4.907005 6.583641 12.877222 5.568523 29 C 6.191300 5.413098 7.245091 13.951164 6.270090 30 C 5.941248 5.385621 6.706225 13.796367 6.209485 31 C 4.938788 4.858240 5.367758 12.560911 5.446653 32 H 2.102957 2.154291 6.296343 9.449842 1.081130 33 H 3.245745 2.150458 6.128908 12.171659 3.153677 34 H 3.131412 4.861920 1.996102 8.149587 4.226173 35 H 5.116279 6.153991 3.325953 10.949891 6.166154 36 H 6.858955 8.926157 3.354239 7.721025 8.171659 37 H 6.839399 9.079074 4.084812 5.630281 8.050045 38 H 7.995691 10.243452 5.848484 3.482048 9.028047 39 H 6.486061 8.495064 4.893978 3.489656 7.294610 40 H 5.007362 7.063018 2.519486 5.645888 6.060941 41 H 4.185751 4.363489 4.992769 10.764847 4.488831 42 H 7.133524 6.128362 8.320805 14.957075 7.088099 43 H 6.736601 6.085438 7.454068 14.693701 6.991453 44 H 3.270020 3.999602 4.067854 10.909708 4.142309 45 H 2.508965 4.204826 2.734677 9.146222 3.751598 46 H 5.599964 6.858474 3.003301 9.651097 6.582004 47 H 6.636654 7.883340 3.488305 10.567515 7.713061 48 H 6.082964 6.880249 4.191969 11.336898 6.945413 11 12 13 14 15 11 C 0.000000 12 C 2.537168 0.000000 13 C 3.345067 1.560976 0.000000 14 C 4.789370 2.564392 1.573176 0.000000 15 C 5.857598 3.936780 2.566819 1.540590 0.000000 16 C 5.448394 2.972842 2.529521 1.507689 2.492897 17 C 7.216722 4.777203 4.830120 3.932138 4.709137 18 C 6.646612 4.362240 4.279794 3.685019 4.376990 19 C 10.274062 8.919587 8.930624 8.938332 9.293509 20 C 7.329382 5.325368 5.284885 4.945156 5.505640 21 C 8.332366 6.373474 6.535658 6.164738 6.803484 22 C 9.191423 7.445856 7.598883 7.361967 7.917533 23 C 9.165116 7.630950 7.630187 7.559538 7.963448 24 C 8.258411 6.777805 6.589565 6.605253 6.891474 25 C 7.297304 5.583613 5.335105 5.241829 5.580775 26 C 3.241640 2.519055 1.528213 2.548595 3.021421 27 C 3.591524 3.579518 2.542360 3.646103 3.700616 28 C 4.244583 4.714800 3.818037 4.797489 4.711481 29 C 4.588257 5.071814 4.360225 5.149328 5.159593 30 C 4.313464 4.386527 3.855357 4.439538 4.695088 31 C 3.650163 3.108905 2.564283 3.133170 3.654497 32 H 3.135976 4.463338 5.198010 6.620288 7.586906 33 H 1.080765 2.873498 3.532533 4.857125 5.869514 34 H 4.258436 2.626401 1.934650 2.543908 3.138743 35 H 4.938687 2.773660 2.175076 1.092675 2.162332 36 H 8.140539 5.734431 5.889038 4.969991 5.711415 37 H 8.600345 6.535806 6.832237 6.334813 7.085800 38 H 10.037752 8.310073 8.562884 8.295738 8.899217 39 H 8.484141 7.229157 6.925749 7.077360 7.228211 40 H 6.732835 5.092939 4.612782 4.611424 4.802293 41 H 3.854562 3.821452 2.738262 3.893720 3.849869 42 H 5.413552 6.116584 5.443426 6.202176 6.129509 43 H 4.987047 5.062812 4.699982 5.107630 5.407372 44 H 2.768276 1.091123 2.192294 2.838600 4.258110 45 H 3.325685 1.090236 2.185665 2.752698 4.193045 46 H 5.996236 4.216536 2.774600 2.168119 1.091672 47 H 6.827322 4.737702 3.522122 2.180225 1.093277 48 H 5.831558 4.259342 2.827269 2.177584 1.092650 16 17 18 19 20 16 C 0.000000 17 C 2.446451 0.000000 18 C 2.239237 1.373343 0.000000 19 C 7.758316 6.634342 5.716184 0.000000 20 C 3.605359 2.543292 1.472356 4.243944 0.000000 21 C 4.739233 3.042106 2.509582 3.727704 1.405685 22 C 5.995432 4.422675 3.783440 2.459039 2.430259 23 C 6.342886 5.226856 4.283855 1.432347 2.811602 24 C 5.549758 4.957061 3.771738 2.460621 2.429749 25 C 4.163317 3.773468 2.491608 3.730140 1.405296 26 C 3.876253 6.263276 5.776029 10.311307 6.779728 27 C 4.903770 7.279187 6.601032 10.575062 7.415949 28 C 6.160537 8.572677 7.957316 11.920520 8.801692 29 C 6.601183 9.015240 8.588260 12.955187 9.583190 30 C 5.881269 8.222850 7.977996 12.750332 9.107350 31 C 4.529923 6.852896 6.613838 11.494679 7.765695 32 H 6.746715 7.911756 6.993497 8.712981 7.041615 33 H 5.728344 7.641381 7.202249 11.199778 8.034763 34 H 2.513794 4.260591 3.235959 7.105601 3.817757 35 H 2.123437 4.279082 4.344550 9.820720 5.712718 36 H 3.505981 1.079797 2.212318 6.627016 2.942389 37 H 4.849457 2.754550 2.735013 4.592748 2.164042 38 H 6.886177 5.087842 4.658316 2.677165 3.413833 39 H 6.188575 5.895793 4.641090 2.680378 3.412963 40 H 3.777417 4.040434 2.689289 4.604195 2.152922 41 H 4.935967 7.197833 6.344120 9.831353 6.973385 42 H 7.667508 10.083920 9.667229 13.976571 10.656516 43 H 6.515144 8.766076 8.664256 13.629734 9.868511 44 H 3.387863 5.127281 4.984537 9.832693 6.088804 45 H 2.560308 3.910176 3.503047 8.070274 4.428300 46 H 2.772507 4.832884 4.217935 8.602313 5.111407 47 H 2.707076 4.530318 4.432170 9.473677 5.616750 48 H 3.444986 5.740308 5.429915 10.267326 6.549857 21 22 23 24 25 21 C 0.000000 22 C 1.387768 0.000000 23 C 2.418515 1.405641 0.000000 24 C 2.792195 2.428787 1.404585 0.000000 25 C 2.418254 2.793781 2.419431 1.388827 0.000000 26 C 8.053592 9.093503 9.049985 7.937066 6.727434 27 C 8.747153 9.654355 9.412522 8.188176 7.104566 28 C 10.133607 11.042842 10.780890 9.538160 8.477387 29 C 10.876801 11.885944 11.752778 10.566660 9.424467 30 C 10.335638 11.444139 11.473532 10.381598 9.151080 31 C 8.971827 10.103077 10.190071 9.146859 7.884971 32 H 7.826577 8.244717 7.934883 7.149805 6.672229 33 H 9.068448 10.012441 10.041220 9.114679 8.072790 34 H 5.148189 6.027075 5.858842 4.728386 3.550189 35 H 6.822129 8.091360 8.418682 7.551197 6.174458 36 H 2.940169 4.265036 5.291411 5.297295 4.297068 37 H 1.084980 2.135831 3.396166 3.876884 3.406212 38 H 2.150599 1.084546 2.158892 3.410350 3.878286 39 H 3.876742 3.410641 2.158088 1.084560 2.150663 40 H 3.399151 3.877289 3.402169 2.146203 1.083525 41 H 8.322789 9.115050 8.740251 7.463137 6.481653 42 H 11.955800 12.954268 12.793739 11.588543 10.467903 43 H 11.048368 12.209433 12.324194 11.280243 10.017032 44 H 7.055857 8.206791 8.515653 7.732583 6.501952 45 H 5.377642 6.470811 6.761831 6.031713 4.844486 46 H 6.473845 7.459144 7.335413 6.168792 4.938598 47 H 6.824000 7.978582 8.128941 7.151382 5.838226 48 H 7.862502 8.963266 8.960010 7.837050 6.554885 26 27 28 29 30 26 C 0.000000 27 C 1.398007 0.000000 28 C 2.413121 1.389585 0.000000 29 C 2.832460 2.435899 1.389671 0.000000 30 C 2.450535 2.795530 2.389650 1.394595 0.000000 31 C 1.398306 2.385166 2.727743 2.398767 1.387519 32 H 5.616583 5.562896 6.384052 7.174619 7.216973 33 H 3.042113 3.470376 3.853058 3.889934 3.501178 34 H 3.210568 3.628385 5.017554 5.901122 5.656667 35 H 2.761076 4.045909 5.002933 5.055577 4.097067 36 H 7.316274 8.353792 9.641851 10.053061 9.215665 37 H 8.356864 9.189332 10.559545 11.187550 10.522730 38 H 10.071504 10.676681 12.065611 12.878097 12.390454 39 H 8.158273 8.225360 9.525111 10.648152 10.604549 40 H 5.908321 6.171229 7.524901 8.522975 8.341255 41 H 2.150459 1.081448 2.148972 3.409425 3.876812 42 H 3.915781 3.409221 2.147433 1.083647 2.170203 43 H 3.415507 3.878816 3.388975 2.170865 1.083973 44 H 2.732861 3.972489 4.901490 4.953199 4.023297 45 H 3.465965 4.491285 5.710620 6.128438 5.423585 46 H 3.343267 3.695866 4.801209 5.513626 5.284332 47 H 4.029747 4.760778 5.691855 6.023309 5.463696 48 H 2.683917 3.213534 3.975860 4.305553 3.920598 31 32 33 34 35 31 C 0.000000 32 H 6.488714 0.000000 33 H 3.048294 4.167460 0.000000 34 H 4.450416 4.853460 4.841418 0.000000 35 H 2.821866 7.141726 4.806678 3.539397 0.000000 36 H 7.849077 8.714773 8.574083 5.297283 5.226228 37 H 9.139158 8.315548 9.273285 5.687120 6.840064 38 H 11.035635 9.010025 10.864051 7.052385 8.963480 39 H 9.444161 7.169689 9.363321 4.999846 8.085314 40 H 7.130957 6.297230 7.466403 2.755340 5.626464 41 H 3.373417 5.187367 4.014843 3.191375 4.534677 42 H 3.394552 7.948145 4.652239 6.953894 6.064399 43 H 2.135921 8.018603 4.053390 6.574170 4.563073 44 H 2.791186 5.177362 2.742446 3.623931 2.606486 45 H 4.101344 4.599233 3.821696 2.526128 3.062293 46 H 4.282382 7.317154 6.161765 2.699061 3.063323 47 H 4.465111 8.551649 6.812298 3.959462 2.528022 48 H 3.114595 7.832972 5.678600 3.791441 2.481040 36 37 38 39 40 36 H 0.000000 37 H 2.320886 0.000000 38 H 4.727969 2.462114 0.000000 39 H 6.311420 4.961378 4.304718 0.000000 40 H 4.766074 4.301841 4.961802 2.477362 0.000000 41 H 8.273513 8.876168 10.159464 7.396369 5.502467 42 H 11.117731 12.271127 13.950791 11.630058 9.547489 43 H 9.708724 11.150535 13.123224 11.557338 9.250924 44 H 6.018161 7.075400 9.016258 8.242786 6.058804 45 H 4.815712 5.493003 7.294849 6.597440 4.528178 46 H 5.846465 6.913219 8.486593 6.390320 4.053872 47 H 5.426340 7.016261 8.912077 7.563698 5.172380 48 H 6.740843 8.147219 9.955557 8.097055 5.711327 41 42 43 44 45 41 H 0.000000 42 H 4.290661 0.000000 43 H 4.960190 2.535915 0.000000 44 H 4.461461 5.949953 4.497716 0.000000 45 H 4.572561 7.183941 6.066991 1.775037 0.000000 46 H 3.533953 6.476568 6.118508 4.772745 4.395154 47 H 4.928208 6.945511 6.044886 4.953506 4.849156 48 H 3.563895 5.209185 4.622739 4.450753 4.752861 46 47 48 46 H 0.000000 47 H 1.778634 0.000000 48 H 1.773144 1.774390 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320861 0.0727661 0.0651028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8828143682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8241711355 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000562 0.000229 -0.000347 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120141 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003287 -0.000001063 -0.000024161 2 9 0.000003638 0.000004895 -0.000001836 3 9 0.000005703 -0.000000027 -0.000003095 4 8 0.000014010 0.000032475 0.000023344 5 7 -0.000022746 0.000045963 0.000016222 6 7 0.000010462 -0.000015194 -0.000021655 7 7 0.000005844 0.000000651 -0.000002083 8 7 -0.000006333 0.000002096 0.000001022 9 7 0.027139402 -0.015852702 0.024749203 10 6 -0.000001403 -0.000001544 -0.000002537 11 6 -0.000002201 -0.000004663 0.000001330 12 6 0.000003152 -0.000014394 -0.000011656 13 6 -0.000001121 -0.000036747 0.000000415 14 6 -0.000013551 0.000000440 -0.000001385 15 6 -0.000003202 0.000002893 -0.000001771 16 6 -0.000023669 0.000018377 0.000002549 17 6 0.000023988 -0.000011985 -0.000007286 18 6 -0.000036860 0.000006943 -0.000006356 19 6 -0.026548921 0.015512640 -0.024211781 20 6 0.000077340 -0.000037265 0.000069745 21 6 -0.000063198 0.000035446 -0.000128741 22 6 0.000402837 -0.000165082 -0.000155750 23 6 -0.000765570 0.000443095 -0.000701677 24 6 -0.000075748 -0.000032467 0.000459612 25 6 -0.000112932 0.000078785 -0.000038378 26 6 0.000025014 0.000014261 0.000008088 27 6 -0.000006814 -0.000010485 -0.000005295 28 6 -0.000006534 -0.000001501 0.000002028 29 6 0.000006381 0.000008589 0.000003395 30 6 -0.000003888 -0.000006116 -0.000002519 31 6 0.000000117 0.000001859 0.000001854 32 1 -0.000000518 0.000000993 0.000000786 33 1 -0.000003264 0.000005598 0.000005287 34 1 -0.000022016 -0.000035081 -0.000004619 35 1 0.000009912 0.000008323 -0.000009043 36 1 0.000005291 0.000012810 0.000001849 37 1 -0.000012544 0.000000064 -0.000010878 38 1 -0.000008123 0.000001227 0.000017849 39 1 0.000015413 -0.000003693 -0.000010529 40 1 -0.000012616 0.000001052 -0.000005696 41 1 0.000002794 0.000005591 0.000003581 42 1 -0.000003214 -0.000006446 -0.000003012 43 1 0.000000721 0.000000974 0.000000165 44 1 -0.000013336 -0.000016870 0.000000223 45 1 0.000018826 0.000008615 0.000004695 46 1 0.000004212 0.000003525 -0.000004727 47 1 0.000004717 -0.000003465 0.000006245 48 1 -0.000006169 -0.000001389 -0.000003024 ------------------------------------------------------------------- Cartesian Forces: Max 0.027139402 RMS 0.004665070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004809 RMS 0.002481830 Search for a local minimum. Step number 154 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311999 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31656 -0.00002 0.00000 -0.00002 -0.00002 3.31654 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58094 -0.00000 0.00000 -0.00000 -0.00000 2.58094 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66330 -0.00000 0.00000 -0.00000 -0.00000 2.66330 R6 1.84282 0.00001 0.00000 0.00002 0.00002 1.84283 R7 2.57169 -0.00000 0.00000 -0.00000 -0.00000 2.57168 R8 2.55916 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50380 0.00000 0.00000 0.00000 0.00000 2.50380 R11 2.57877 -0.00000 0.00000 -0.00000 -0.00000 2.57877 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61737 0.00000 0.00000 0.00000 0.00000 2.61738 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94982 -0.00000 0.00000 -0.00000 -0.00000 2.94982 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97287 -0.00000 0.00000 -0.00001 -0.00001 2.97287 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91129 -0.00000 0.00000 -0.00000 -0.00000 2.91129 R24 2.84912 -0.00000 0.00000 -0.00000 -0.00000 2.84912 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06486 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59522 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78235 0.00005 0.00000 0.00007 0.00007 2.78242 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65636 -0.00012 0.00000 -0.00014 -0.00014 2.65622 R34 2.65562 -0.00011 0.00000 -0.00014 -0.00014 2.65548 R35 2.62250 0.00012 0.00000 0.00015 0.00015 2.62265 R36 2.05032 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65585 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65428 -0.00034 0.00000 -0.00043 -0.00043 2.65385 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R43 2.64185 -0.00000 0.00000 -0.00000 -0.00000 2.64185 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86825 -0.00001 0.00000 -0.00001 -0.00001 1.86824 A3 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A4 2.10177 0.00001 0.00000 0.00001 0.00001 2.10178 A5 2.26501 -0.00000 0.00000 -0.00000 -0.00000 2.26500 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A8 1.96721 0.00001 0.00000 0.00002 0.00002 1.96722 A9 2.01418 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14792 -0.00000 0.00000 -0.00000 -0.00000 2.14792 A12 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14234 A14 2.21194 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90943 -0.00000 0.00000 -0.00000 -0.00000 1.90943 A17 1.85672 0.00000 0.00000 0.00000 0.00000 1.85672 A18 1.92420 -0.00000 0.00000 -0.00000 -0.00000 1.92420 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.90108 0.00000 0.00000 0.00000 0.00000 1.90108 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.92492 -0.00000 0.00000 -0.00000 -0.00000 1.92491 A23 1.86766 0.00000 0.00000 0.00000 0.00000 1.86766 A24 1.91657 -0.00000 0.00000 -0.00000 -0.00000 1.91657 A25 1.90691 -0.00000 0.00000 -0.00000 -0.00000 1.90691 A26 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A27 1.93801 0.00000 0.00000 0.00000 0.00000 1.93801 A28 1.92616 -0.00001 0.00000 -0.00001 -0.00001 1.92615 A29 1.88488 0.00000 0.00000 0.00000 0.00000 1.88488 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91510 A31 1.90625 -0.00000 0.00000 -0.00000 -0.00000 1.90625 A32 1.89255 0.00000 0.00000 0.00000 0.00000 1.89255 A33 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90215 0.00000 0.00000 0.00000 0.00000 1.90215 A37 1.89432 -0.00000 0.00000 -0.00000 -0.00000 1.89432 A38 1.89423 0.00000 0.00000 0.00000 0.00000 1.89423 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98101 A40 2.13905 0.00001 0.00000 0.00001 0.00001 2.13906 A41 2.16310 -0.00001 0.00000 -0.00001 -0.00001 2.16309 A42 1.93156 0.00001 0.00000 0.00002 0.00002 1.93157 A43 2.11027 -0.00001 0.00000 -0.00001 -0.00001 2.11027 A44 2.24104 -0.00001 0.00000 -0.00001 -0.00001 2.24103 A45 1.98859 -0.00002 0.00000 -0.00002 -0.00002 1.98857 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21058 0.00001 0.00000 0.00001 0.00001 2.21060 A48 2.11815 0.00003 0.00000 0.00004 0.00004 2.11819 A49 2.09337 0.00004 0.00000 0.00005 0.00005 2.09342 A50 2.07167 -0.00007 0.00000 -0.00009 -0.00009 2.07158 A51 2.11032 -0.00002 0.00000 -0.00003 -0.00003 2.11029 A52 2.09621 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A53 2.07646 0.00003 0.00000 0.00003 0.00003 2.07649 A54 2.09344 0.00007 0.00000 0.00009 0.00009 2.09353 A55 2.10125 -0.00004 0.00000 -0.00005 -0.00005 2.10120 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09613 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09966 0.00001 0.00000 0.00001 0.00001 2.09967 A59 2.08739 -0.00002 0.00000 -0.00002 -0.00002 2.08736 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09484 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09976 -0.00004 0.00000 -0.00005 -0.00005 2.09971 A63 2.10874 -0.00002 0.00000 -0.00003 -0.00003 2.10871 A64 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08061 A65 2.09382 0.00002 0.00000 0.00003 0.00003 2.09385 A66 2.10450 -0.00000 0.00000 -0.00001 -0.00001 2.10449 A67 2.13485 0.00001 0.00000 0.00001 0.00001 2.13486 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A82 2.05065 -0.00000 0.00000 -0.00000 -0.00000 2.05064 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13965 0.00000 0.00000 0.00001 0.00001 3.13966 A85 3.14456 -0.00001 0.00000 -0.00001 -0.00001 3.14456 D1 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D2 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D3 0.00756 0.00000 0.00000 0.00000 0.00000 0.00756 D4 -3.10909 -0.00001 0.00000 -0.00001 -0.00001 -3.10910 D5 1.16350 0.00002 0.00000 0.00003 0.00003 1.16353 D6 -0.95210 0.00002 0.00000 0.00003 0.00003 -0.95207 D7 -3.05090 0.00002 0.00000 0.00003 0.00003 -3.05087 D8 0.01090 0.00000 0.00000 0.00000 0.00000 0.01090 D9 3.06198 -0.00001 0.00000 -0.00001 -0.00001 3.06197 D10 -0.01327 -0.00000 0.00000 -0.00000 -0.00000 -0.01327 D11 3.12852 0.00000 0.00000 0.00000 0.00000 3.12852 D12 -3.05328 0.00001 0.00000 0.00001 0.00001 -3.05326 D13 0.08851 0.00001 0.00000 0.00001 0.00001 0.08853 D14 -1.58935 0.00002 0.00000 0.00003 0.00003 -1.58933 D15 2.55502 0.00002 0.00000 0.00003 0.00003 2.55505 D16 0.50405 0.00002 0.00000 0.00003 0.00003 0.50408 D17 1.44119 0.00001 0.00000 0.00001 0.00001 1.44120 D18 -0.69763 0.00001 0.00000 0.00001 0.00001 -0.69761 D19 -2.74859 0.00001 0.00000 0.00001 0.00001 -2.74858 D20 -0.00548 -0.00000 0.00000 -0.00000 -0.00000 -0.00548 D21 3.12877 -0.00000 0.00000 -0.00000 -0.00000 3.12877 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13623 -0.00000 0.00000 -0.00000 -0.00000 -3.13623 D24 0.00911 0.00000 0.00000 0.00000 0.00000 0.00911 D25 -3.13269 -0.00000 0.00000 -0.00000 -0.00000 -3.13269 D26 -0.00678 0.00000 0.00000 0.00000 0.00000 -0.00678 D27 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D28 0.01295 -0.00000 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-3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D85 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00659 D86 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D87 -3.11384 -0.00000 0.00000 -0.00000 -0.00000 -3.11384 D88 0.01763 -0.00000 0.00000 -0.00000 -0.00000 0.01762 D89 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D90 0.00253 -0.00000 0.00000 -0.00000 -0.00000 0.00253 D91 0.00972 -0.00000 0.00000 -0.00000 -0.00000 0.00972 D92 -3.12901 -0.00000 0.00000 -0.00000 -0.00000 -3.12901 D93 3.13873 0.00000 0.00000 0.00000 0.00000 3.13874 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00573 0.00000 0.00000 0.00000 0.00000 -0.00573 D96 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13544 0.00000 0.00000 0.00000 0.00000 -3.13544 D99 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D100 0.00413 0.00000 0.00000 0.00000 0.00000 0.00413 D101 -3.10791 -0.00001 0.00000 -0.00001 -0.00001 -3.10792 D102 0.02136 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-0.00000 0.00000 -0.00000 -0.00000 0.00183 D121 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D122 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D123 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D124 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032636 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.390180D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012609 7.923668 6.658851 2 9 0 -2.051429 10.791779 2.834039 3 9 0 2.376389 9.529593 -0.065090 4 8 0 1.080114 8.397030 4.427106 5 7 0 1.116619 11.146363 5.106742 6 7 0 2.110695 10.852424 5.988442 7 7 0 2.785463 12.454157 4.522776 8 7 0 -0.512295 7.354813 6.481276 9 7 0 3.797614 4.318760 12.037460 10 6 0 3.081013 11.664805 5.595984 11 6 0 1.545422 12.094173 4.239690 12 6 0 -0.121207 10.396262 5.120977 13 6 0 -0.070429 9.166313 4.161140 14 6 0 -1.365532 8.292436 4.345313 15 6 0 -1.340437 7.063739 3.416285 16 6 0 -1.496255 7.843968 5.778809 17 6 0 -2.217980 7.248451 8.039241 18 6 0 -0.891336 7.017074 7.769936 19 6 0 3.001489 4.783987 11.311251 20 6 0 0.107666 6.453093 8.692896 21 6 0 -0.129058 6.388857 10.076937 22 6 0 0.812941 5.841527 10.936698 23 6 0 2.026453 5.349371 10.426431 24 6 0 2.277590 5.418669 9.046449 25 6 0 1.327044 5.964741 8.193617 26 6 0 0.043703 9.657218 2.718425 27 6 0 1.171362 9.352139 1.950483 28 6 0 1.279094 9.839184 0.653514 29 6 0 0.298975 10.634566 0.072207 30 6 0 -0.830929 10.947323 0.827452 31 6 0 -0.935556 10.457015 2.121230 32 1 0 4.034162 11.694466 6.105365 33 1 0 0.927723 12.477248 3.439844 34 1 0 0.968868 8.014833 5.317351 35 1 0 -2.229796 8.913309 4.097316 36 1 0 -2.764137 7.041100 8.947357 37 1 0 -1.049302 6.787751 10.490732 38 1 0 0.622899 5.799206 12.003637 39 1 0 3.215130 5.042385 8.651829 40 1 0 1.519389 6.012535 7.128371 41 1 0 1.961311 8.746972 2.373903 42 1 0 0.425239 10.995939 -0.941577 43 1 0 -1.630105 11.563220 0.431239 44 1 0 -0.947210 11.054722 4.847664 45 1 0 -0.263749 10.057602 6.147430 46 1 0 -0.443710 6.472480 3.611325 47 1 0 -2.221775 6.438394 3.581937 48 1 0 -1.328894 7.377349 2.369670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876384 0.000000 3 F 8.765368 5.440922 0.000000 4 O 4.685632 4.251970 4.810702 0.000000 5 N 5.463088 3.915027 5.563165 2.832327 0.000000 6 N 5.939302 5.222759 6.202074 3.086880 1.360876 7 N 7.661971 5.386173 5.456092 4.402006 2.199177 8 N 2.570350 5.242519 7.478574 2.800285 4.349547 9 N 9.397017 12.681256 13.253089 9.051772 10.091519 10 C 7.228971 5.893426 6.091255 4.006024 2.089733 11 C 6.634840 4.075466 5.079242 3.731019 1.354251 12 C 4.103533 3.018655 5.821030 2.433426 1.447435 13 C 4.054522 2.885775 4.896929 1.409357 2.494764 14 C 2.863793 3.000186 5.914743 2.449249 3.858205 15 C 3.748315 3.839635 5.658198 2.942531 5.055946 16 C 1.755038 4.203508 7.210399 2.961529 4.264340 17 C 1.729980 6.298972 9.591247 5.024359 5.908708 18 C 2.560512 6.321178 8.853158 4.118909 5.308062 19 C 8.226287 11.553730 12.342312 8.008571 9.084520 20 C 4.004503 7.603426 9.555850 4.787641 5.992101 21 C 4.727983 8.691422 10.908813 6.116817 6.992026 22 C 6.104925 9.917797 11.708353 6.998340 7.888085 23 C 6.798073 10.192808 11.299058 6.795269 7.920354 24 C 6.321538 9.284652 9.996480 5.625204 7.048094 25 C 5.002548 7.964889 9.056243 4.490391 6.035088 26 C 5.279507 2.385408 3.633961 2.362586 3.012102 27 C 6.458705 3.638629 2.355019 2.655978 3.631006 28 C 7.625745 4.093227 1.347700 4.044675 4.643959 29 C 7.854899 3.629991 2.357003 4.958013 5.126112 30 C 6.921520 2.353764 3.618491 4.807659 4.705835 31 C 5.596606 1.365773 4.075425 3.691007 3.687805 32 H 8.011382 6.967843 6.746065 4.734558 3.132047 33 H 6.828127 3.476083 4.803318 4.200725 2.141374 34 H 4.202391 4.795880 5.765959 0.975186 3.142080 35 H 2.855460 2.270756 6.238779 3.366127 4.147767 36 H 2.465344 7.207510 10.669667 6.086829 6.831089 37 H 4.452885 8.698358 11.431466 6.625085 7.257827 38 H 6.804189 10.777725 12.753223 8.022566 8.740882 39 H 7.145522 9.728251 9.839878 5.801743 7.364098 40 H 4.940838 7.350728 8.052951 3.629822 5.532215 41 H 6.616532 4.527145 2.594893 2.261550 3.733496 42 H 8.889553 4.520049 2.593335 6.000495 6.089564 43 H 7.344442 2.558532 4.520396 5.773821 5.438620 44 H 4.165306 2.311520 6.124335 3.369012 2.082044 45 H 3.517308 3.835801 6.770858 2.742806 2.043000 46 H 4.241769 4.673893 5.551120 2.586780 5.149377 47 H 3.506973 4.420445 6.633207 3.931035 5.969496 48 H 4.640090 3.520799 4.928421 3.328079 5.260947 6 7 8 9 10 6 N 0.000000 7 N 2.273552 0.000000 8 N 4.399573 6.380771 0.000000 9 N 9.062289 11.121134 7.659251 0.000000 10 C 1.324954 1.364625 5.680813 9.796454 0.000000 11 C 2.218019 1.321903 5.632090 11.239868 2.093305 12 C 2.437615 3.611303 3.354665 10.006544 3.476930 13 C 3.307463 4.369991 2.976543 10.024817 4.269992 14 C 4.619261 5.880662 2.483846 10.080542 5.719162 15 C 5.734147 6.877789 3.188214 10.404765 6.743153 16 C 4.701578 6.415962 1.304189 8.923164 5.965199 17 C 5.994316 8.031149 2.312559 7.794627 7.317993 18 C 5.186118 7.322894 1.385058 6.890495 6.488993 19 C 8.121068 10.245076 6.502652 1.173725 8.945181 20 C 5.538981 7.782883 2.467532 5.418229 6.752303 21 C 6.454124 8.725309 3.742823 4.852598 7.630146 22 C 7.160900 9.421046 4.888463 3.526864 8.220580 23 C 7.070108 9.268615 5.102086 2.606643 8.020600 24 C 6.237384 8.379717 4.255846 3.530782 7.180907 25 C 5.419073 7.597011 2.871860 4.856758 6.504985 26 C 4.048948 4.312285 4.446262 11.376968 4.640690 27 C 4.408890 4.341029 5.229923 11.574939 4.720685 28 C 5.493603 4.906977 6.583615 12.900087 5.568466 29 C 6.191254 5.413050 7.245074 13.974876 6.270027 30 C 5.941210 5.385560 6.706219 13.821199 6.209425 31 C 4.938757 4.858187 5.367756 12.586210 5.446604 32 H 2.102957 2.154290 6.296361 9.468197 1.081130 33 H 3.245740 2.150459 6.128890 12.194925 3.153674 34 H 3.131462 4.861992 1.996044 8.174511 4.226238 35 H 5.116287 6.153979 3.325956 10.976586 6.166152 36 H 6.858962 8.926150 3.354216 7.747029 8.171666 37 H 6.839427 9.079101 4.084810 5.655164 8.050075 38 H 7.995694 10.243454 5.848509 3.503096 9.028045 39 H 6.486136 8.495179 4.894111 3.510758 7.294699 40 H 5.007355 7.063042 2.519560 5.670833 6.060944 41 H 4.185707 4.363498 4.992729 10.787280 4.488796 42 H 7.133479 6.128313 8.320788 14.980422 7.088034 43 H 6.736566 6.085367 7.454069 14.718924 6.991391 44 H 3.270028 3.999602 4.067821 10.935251 4.142313 45 H 2.508985 4.204839 2.734648 9.171774 3.751616 46 H 5.599963 6.858482 3.003304 9.676110 6.582005 47 H 6.636658 7.883338 3.488311 10.593478 7.713062 48 H 6.082962 6.880246 4.191973 11.362315 6.945405 11 12 13 14 15 11 C 0.000000 12 C 2.537168 0.000000 13 C 3.345073 1.560975 0.000000 14 C 4.789365 2.564388 1.573172 0.000000 15 C 5.857597 3.936776 2.566816 1.540590 0.000000 16 C 5.448388 2.972828 2.529511 1.507688 2.492900 17 C 7.216704 4.777179 4.830097 3.932134 4.709131 18 C 6.646605 4.362224 4.279781 3.685031 4.377002 19 C 10.274528 8.920110 8.931156 8.938926 9.294088 20 C 7.329391 5.325371 5.284893 4.945197 5.505680 21 C 8.332345 6.373453 6.535622 6.164739 6.803469 22 C 9.191410 7.445861 7.598864 7.362001 7.917540 23 C 9.165124 7.630950 7.630192 7.559576 7.963488 24 C 8.258533 6.777905 6.589710 6.605419 6.891670 25 C 7.297339 5.583630 5.335154 5.241906 5.580874 26 C 3.241628 2.519055 1.528214 2.548595 3.021421 27 C 3.591537 3.579520 2.542357 3.646096 3.700606 28 C 4.244592 4.714807 3.818037 4.797484 4.711469 29 C 4.588246 5.071827 4.360229 5.149329 5.159587 30 C 4.313430 4.386540 3.855364 4.439546 4.695091 31 C 3.650125 3.108913 2.564291 3.133181 3.654507 32 H 3.135974 4.463344 5.198003 6.620294 7.586903 33 H 1.080765 2.873493 3.532544 4.857112 5.869513 34 H 4.258496 2.626411 1.934650 2.543884 3.138713 35 H 4.938668 2.773659 2.175074 1.092674 2.162329 36 H 8.140514 5.734403 5.889012 4.969984 5.711408 37 H 8.600362 6.535822 6.832238 6.334844 7.085811 38 H 10.037756 8.310092 8.562878 8.295781 8.899233 39 H 8.484257 7.229251 6.925892 7.077527 7.228415 40 H 6.732865 5.092961 4.612840 4.611521 4.802417 41 H 3.854592 3.821447 2.738254 3.893706 3.849854 42 H 5.413544 6.116599 5.443431 6.202176 6.129500 43 H 4.987001 5.062827 4.699991 5.107642 5.407379 44 H 2.768267 1.091123 2.192293 2.838587 4.258100 45 H 3.325687 1.090235 2.185662 2.752701 4.193044 46 H 5.996242 4.216530 2.774594 2.168118 1.091672 47 H 6.827317 4.737695 3.522117 2.180222 1.093277 48 H 5.831560 4.259347 2.827275 2.177588 1.092651 16 17 18 19 20 16 C 0.000000 17 C 2.446443 0.000000 18 C 2.239256 1.373333 0.000000 19 C 7.758937 6.634945 5.716789 0.000000 20 C 3.605413 2.543323 1.472391 4.244515 0.000000 21 C 4.739249 3.042154 2.509578 3.728199 1.405609 22 C 5.995496 4.422801 3.783497 2.459354 2.430241 23 C 6.342939 5.226891 4.283887 1.432921 2.811599 24 C 5.549906 4.957088 3.771800 2.460930 2.429733 25 C 4.163389 3.773452 2.491610 3.730628 1.405222 26 C 3.876247 6.263262 5.776021 10.311815 6.779735 27 C 4.903757 7.279156 6.601006 10.575507 7.415932 28 C 6.160527 8.572654 7.957294 11.920949 8.801677 29 C 6.601181 9.015236 8.588255 12.955654 9.583193 30 C 5.881276 8.222862 7.978007 12.750850 9.107374 31 C 4.529931 6.852908 6.613851 11.495219 7.765726 32 H 6.746738 7.911776 6.993520 8.713345 7.041639 33 H 5.728325 7.641349 7.202234 11.200260 8.034767 34 H 2.513756 4.260519 3.235901 7.106107 3.817722 35 H 2.123438 4.279097 4.344574 9.821329 5.712771 36 H 3.505969 1.079794 2.212302 6.627595 2.942407 37 H 4.849493 2.754607 2.735008 4.593173 2.163975 38 H 6.886244 5.087960 4.658362 2.677268 3.413802 39 H 6.188720 5.895818 4.641142 2.680473 3.412933 40 H 3.777509 4.040433 2.689293 4.604611 2.152856 41 H 4.935946 7.197784 6.344077 9.831755 6.973346 42 H 7.667505 10.083916 9.667223 13.977024 10.656518 43 H 6.515156 8.766102 8.664278 13.630273 9.868548 44 H 3.387835 5.127253 4.984516 9.833225 6.088807 45 H 2.560298 3.910154 3.503028 8.070803 4.428299 46 H 2.772511 4.832867 4.217938 8.602864 5.111434 47 H 2.707077 4.530316 4.432186 9.474273 5.616797 48 H 3.444992 5.740307 5.429928 10.267892 6.549896 21 22 23 24 25 21 C 0.000000 22 C 1.387848 0.000000 23 C 2.418451 1.405418 0.000000 24 C 2.791975 2.428383 1.404358 0.000000 25 C 2.418058 2.793559 2.419361 1.388904 0.000000 26 C 8.053554 9.093472 9.049983 7.937219 6.727487 27 C 8.747079 9.654269 9.412493 8.188325 7.104606 28 C 10.133536 11.042754 10.780857 9.538307 8.477427 29 C 10.876759 11.885897 11.752762 10.566813 9.424516 30 C 10.335628 11.444138 11.473539 10.381754 9.151140 31 C 8.971824 10.103091 10.190087 9.147016 7.885034 32 H 7.826575 8.244691 7.934906 7.149906 6.672258 33 H 9.068423 10.012431 10.041226 9.114807 8.072828 34 H 5.148097 6.026991 5.858828 4.728530 3.550221 35 H 6.822157 8.091430 8.418729 7.551355 6.174532 36 H 2.940241 4.265202 5.291442 5.297274 4.297027 37 H 1.084984 2.135925 3.396077 3.876667 3.406039 38 H 2.150651 1.084559 2.158679 3.409952 3.878076 39 H 3.876534 3.410244 2.157871 1.084572 2.150713 40 H 3.398977 3.877069 3.402073 2.146292 1.083527 41 H 8.322685 9.114923 8.740203 7.463277 6.481680 42 H 11.955756 12.954215 12.793718 11.588693 10.467950 43 H 11.048379 12.209460 12.324212 11.280401 10.017097 44 H 7.055847 8.206818 8.515653 7.732673 6.501964 45 H 5.377627 6.470830 6.761828 6.031784 4.844483 46 H 6.473804 7.459113 7.335445 6.169001 4.938702 47 H 6.823998 7.978612 8.128992 7.151574 5.838327 48 H 7.862486 8.963267 8.960046 7.837252 6.554985 26 27 28 29 30 26 C 0.000000 27 C 1.398007 0.000000 28 C 2.413123 1.389585 0.000000 29 C 2.832463 2.435898 1.389670 0.000000 30 C 2.450537 2.795529 2.389649 1.394595 0.000000 31 C 1.398308 2.385165 2.727743 2.398768 1.387520 32 H 5.616538 5.562837 6.383976 7.174538 7.216903 33 H 3.042121 3.470426 3.853113 3.889959 3.501159 34 H 3.210573 3.628387 5.017557 5.901127 5.656674 35 H 2.761076 4.045904 5.002932 5.055582 4.097078 36 H 7.316258 8.353759 9.641826 10.053056 9.215678 37 H 8.356868 9.189302 10.559523 11.187560 10.522770 38 H 10.071489 10.676612 12.065542 12.878069 12.390474 39 H 8.158426 8.225510 9.525259 10.648304 10.604705 40 H 5.908382 6.171272 7.524942 8.523029 8.341325 41 H 2.150457 1.081448 2.148973 3.409425 3.876810 42 H 3.915783 3.409221 2.147433 1.083647 2.170204 43 H 3.415509 3.878815 3.388974 2.170864 1.083973 44 H 2.732870 3.972504 4.901515 4.953231 4.023327 45 H 3.465964 4.491279 5.710620 6.128448 5.423602 46 H 3.343262 3.695848 4.801187 5.513610 5.284326 47 H 4.029749 4.760770 5.691847 6.023309 5.463706 48 H 2.683925 3.213533 3.975855 4.305550 3.920602 31 32 33 34 35 31 C 0.000000 32 H 6.488660 0.000000 33 H 3.048260 4.167458 0.000000 34 H 4.450424 4.853524 4.841474 0.000000 35 H 2.821879 7.141727 4.806647 3.539378 0.000000 36 H 7.849088 8.714792 8.574044 5.297209 5.226240 37 H 9.139201 8.315582 9.273296 5.687056 6.840126 38 H 11.035667 9.010018 10.864056 7.052313 8.963561 39 H 9.444318 7.169761 9.363451 4.999988 8.085472 40 H 7.131032 6.297218 7.466445 2.755369 5.626559 41 H 3.373415 5.187315 4.014909 3.191373 4.534666 42 H 3.394553 7.948060 4.652270 6.953899 6.064404 43 H 2.135921 8.018532 4.053349 6.574178 4.563089 44 H 2.791206 5.177369 2.742427 3.623932 2.606473 45 H 4.101358 4.599253 3.821689 2.526120 3.062306 46 H 4.282384 7.317152 6.161775 2.699029 3.063321 47 H 4.465125 8.551651 6.812289 3.959422 2.528020 48 H 3.114608 7.832961 5.678605 3.791427 2.481039 36 37 38 39 40 36 H 0.000000 37 H 2.320959 0.000000 38 H 4.728125 2.462186 0.000000 39 H 6.311405 4.961174 4.304307 0.000000 40 H 4.766052 4.301698 4.961595 2.477429 0.000000 41 H 8.273461 8.876105 10.159353 7.396512 5.502491 42 H 11.117728 12.271137 13.950759 11.630208 9.547541 43 H 9.708752 11.150598 13.123273 11.557496 9.251000 44 H 6.018128 7.075428 9.016299 8.242872 6.058827 45 H 4.815684 5.493022 7.294878 6.597501 4.528178 46 H 5.846447 6.913203 8.486570 6.390537 4.054000 47 H 5.426338 7.016280 8.912113 7.563900 5.172509 48 H 6.740841 8.147235 9.955569 8.097267 5.711450 41 42 43 44 45 41 H 0.000000 42 H 4.290662 0.000000 43 H 4.960188 2.535916 0.000000 44 H 4.461468 5.949990 4.497747 0.000000 45 H 4.572543 7.183954 6.067014 1.775037 0.000000 46 H 3.533929 6.476548 6.118506 4.772734 4.395147 47 H 4.928193 6.945508 6.044901 4.953491 4.849153 48 H 3.563893 5.209178 4.622744 4.450753 4.752868 46 47 48 46 H 0.000000 47 H 1.778634 0.000000 48 H 1.773145 1.774391 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319446 0.0727136 0.0650519 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0107581182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9521290349 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000512 -0.000244 0.000373 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157139 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001662 -0.000016460 0.000008361 2 9 0.000000800 0.000002851 0.000003227 3 9 -0.000001818 0.000001661 0.000002657 4 8 0.000009052 0.000022502 0.000036232 5 7 -0.000029047 0.000042642 0.000015161 6 7 0.000011719 -0.000019574 -0.000016872 7 7 -0.000002445 -0.000003496 -0.000002393 8 7 0.000001628 -0.000009054 -0.000004406 9 7 -0.015868980 0.009271634 -0.014472655 10 6 0.000001166 -0.000002217 -0.000000139 11 6 0.000001107 0.000001373 -0.000002925 12 6 0.000009310 -0.000009881 -0.000013470 13 6 0.000003587 -0.000027324 -0.000001780 14 6 -0.000014411 0.000004375 -0.000004529 15 6 -0.000004823 -0.000002744 0.000000900 16 6 0.000007892 0.000009334 0.000004111 17 6 -0.000014539 0.000000182 0.000000327 18 6 0.000021583 -0.000007471 0.000003442 19 6 0.015524485 -0.009068333 0.014159856 20 6 -0.000043161 0.000026985 -0.000040762 21 6 0.000029302 -0.000038377 0.000072018 22 6 -0.000235627 0.000098830 0.000091491 23 6 0.000445203 -0.000264556 0.000409902 24 6 0.000041286 0.000012408 -0.000269270 25 6 0.000080073 -0.000013102 0.000026937 26 6 0.000021899 0.000013617 0.000004962 27 6 -0.000005336 -0.000012370 -0.000003911 28 6 0.000001739 -0.000003412 -0.000002817 29 6 0.000004599 0.000008965 0.000003981 30 6 -0.000002909 -0.000006426 -0.000002868 31 6 0.000002608 0.000001597 0.000000015 32 1 -0.000000844 0.000000936 0.000000842 33 1 -0.000003103 0.000006171 0.000004992 34 1 -0.000013494 -0.000024974 -0.000019499 35 1 0.000009168 0.000009710 -0.000008581 36 1 0.000000913 0.000013714 0.000005776 37 1 0.000002650 -0.000009940 0.000005864 38 1 0.000004296 -0.000000134 -0.000010380 39 1 -0.000008446 0.000003847 0.000006626 40 1 0.000005349 -0.000007020 0.000003023 41 1 0.000003608 0.000005840 0.000001980 42 1 -0.000003172 -0.000006383 -0.000002554 43 1 0.000000907 0.000000894 0.000000329 44 1 -0.000014062 -0.000017218 -0.000000187 45 1 0.000019833 0.000011292 0.000006937 46 1 0.000004243 0.000003763 -0.000005696 47 1 0.000004325 -0.000004941 0.000004436 48 1 -0.000006449 0.000000283 0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868980 RMS 0.002727952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393196 RMS 0.001451282 Search for a local minimum. Step number 155 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312051 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31654 0.00001 0.00000 0.00002 0.00002 3.31656 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58094 0.00000 0.00000 0.00000 0.00000 2.58094 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66330 0.00000 0.00000 0.00000 0.00000 2.66330 R6 1.84283 -0.00001 0.00000 -0.00001 -0.00001 1.84282 R7 2.57168 0.00000 0.00000 0.00000 0.00000 2.57169 R8 2.55916 0.00000 0.00000 0.00000 0.00000 2.55917 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50380 -0.00000 0.00000 -0.00000 -0.00000 2.50380 R11 2.57877 0.00000 0.00000 0.00000 0.00000 2.57877 R12 2.49803 -0.00000 0.00000 -0.00001 -0.00001 2.49803 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61738 -0.00000 0.00000 -0.00000 -0.00000 2.61738 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94982 0.00000 0.00000 0.00000 0.00000 2.94982 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97287 0.00000 0.00000 0.00001 0.00001 2.97287 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91129 0.00000 0.00000 0.00000 0.00000 2.91130 R24 2.84912 0.00000 0.00000 0.00000 0.00000 2.84912 R25 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59522 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78242 -0.00003 0.00000 -0.00007 -0.00007 2.78235 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65622 0.00007 0.00000 0.00015 0.00015 2.65636 R34 2.65548 0.00007 0.00000 0.00014 0.00014 2.65562 R35 2.62265 -0.00007 0.00000 -0.00015 -0.00015 2.62250 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R37 2.65585 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65385 0.00020 0.00000 0.00043 0.00043 2.65428 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R43 2.64185 0.00000 0.00000 0.00000 0.00000 2.64185 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86824 0.00000 0.00000 0.00000 0.00000 1.86824 A3 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A4 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A5 2.26500 0.00000 0.00000 0.00000 0.00000 2.26500 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78653 0.00000 0.00000 0.00000 0.00000 1.78653 A8 1.96722 -0.00001 0.00000 -0.00001 -0.00001 1.96721 A9 2.01419 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14792 0.00000 0.00000 0.00000 0.00000 2.14792 A12 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A13 2.14234 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90943 -0.00000 0.00000 -0.00000 -0.00000 1.90942 A17 1.85672 -0.00000 0.00000 -0.00000 -0.00000 1.85672 A18 1.92420 -0.00000 0.00000 -0.00000 -0.00000 1.92420 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.90108 0.00000 0.00000 0.00000 0.00000 1.90108 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.92491 0.00000 0.00000 0.00001 0.00001 1.92492 A23 1.86766 0.00000 0.00000 0.00000 0.00000 1.86767 A24 1.91657 -0.00000 0.00000 -0.00000 -0.00000 1.91657 A25 1.90691 0.00000 0.00000 0.00000 0.00000 1.90691 A26 1.92884 -0.00000 0.00000 -0.00001 -0.00001 1.92883 A27 1.93801 0.00000 0.00000 0.00000 0.00000 1.93801 A28 1.92615 0.00000 0.00000 0.00001 0.00001 1.92616 A29 1.88488 -0.00000 0.00000 -0.00001 -0.00001 1.88488 A30 1.91510 -0.00000 0.00000 -0.00001 -0.00001 1.91509 A31 1.90625 0.00000 0.00000 0.00000 0.00000 1.90625 A32 1.89255 0.00000 0.00000 0.00000 0.00000 1.89255 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90215 -0.00000 0.00000 -0.00000 -0.00000 1.90215 A37 1.89432 0.00000 0.00000 0.00000 0.00000 1.89432 A38 1.89423 0.00000 0.00000 0.00000 0.00000 1.89423 A39 1.98101 0.00000 0.00000 0.00000 0.00000 1.98101 A40 2.13906 -0.00000 0.00000 -0.00001 -0.00001 2.13905 A41 2.16309 0.00000 0.00000 0.00001 0.00001 2.16310 A42 1.93157 -0.00001 0.00000 -0.00002 -0.00002 1.93156 A43 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A44 2.24103 0.00001 0.00000 0.00001 0.00001 2.24104 A45 1.98857 0.00001 0.00000 0.00002 0.00002 1.98859 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08396 A47 2.21060 -0.00000 0.00000 -0.00001 -0.00001 2.21059 A48 2.11819 -0.00002 0.00000 -0.00004 -0.00004 2.11815 A49 2.09342 -0.00002 0.00000 -0.00005 -0.00005 2.09337 A50 2.07158 0.00004 0.00000 0.00009 0.00009 2.07167 A51 2.11029 0.00001 0.00000 0.00003 0.00003 2.11032 A52 2.09621 0.00000 0.00000 0.00000 0.00000 2.09622 A53 2.07649 -0.00002 0.00000 -0.00003 -0.00003 2.07646 A54 2.09353 -0.00004 0.00000 -0.00009 -0.00009 2.09344 A55 2.10120 0.00002 0.00000 0.00005 0.00005 2.10125 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 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-0.00001 0.00183 D121 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D122 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D123 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D124 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032684 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.641937D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012068 7.923208 6.659461 2 9 0 -2.051319 10.791429 2.834662 3 9 0 2.376270 9.529478 -0.064915 4 8 0 1.080502 8.396857 4.427419 5 7 0 1.116872 11.146215 5.107035 6 7 0 2.111091 10.852316 5.988590 7 7 0 2.785539 12.454145 4.522881 8 7 0 -0.511722 7.354522 6.481719 9 7 0 3.780319 4.329385 12.020869 10 6 0 3.081295 11.664780 5.596025 11 6 0 1.545488 12.094083 4.239952 12 6 0 -0.120885 10.396009 5.121405 13 6 0 -0.070113 9.166070 4.161553 14 6 0 -1.365155 8.292116 4.345824 15 6 0 -1.340062 7.063424 3.416788 16 6 0 -1.495751 7.843622 5.779323 17 6 0 -2.217332 7.248030 8.039790 18 6 0 -0.890681 7.016744 7.770391 19 6 0 3.002078 4.784088 11.311076 20 6 0 0.108386 6.452826 8.693264 21 6 0 -0.128345 6.388528 10.077380 22 6 0 0.813623 5.841295 10.937108 23 6 0 2.027345 5.349196 10.426674 24 6 0 2.278472 5.418582 9.046464 25 6 0 1.327833 5.964597 8.193826 26 6 0 0.043862 9.656986 2.718832 27 6 0 1.171462 9.351967 1.950779 28 6 0 1.279033 9.839010 0.653796 29 6 0 0.298808 10.634332 0.072584 30 6 0 -0.831036 10.947030 0.827943 31 6 0 -0.935502 10.456725 2.121734 32 1 0 4.034513 11.694494 6.105275 33 1 0 0.927651 12.477141 3.440204 34 1 0 0.969340 8.014618 5.317649 35 1 0 -2.229470 8.912945 4.097894 36 1 0 -2.763423 7.040645 8.947940 37 1 0 -1.048620 6.787325 10.491188 38 1 0 0.623605 5.798921 12.004037 39 1 0 3.216010 5.042411 8.651765 40 1 0 1.520085 6.012473 7.128569 41 1 0 1.961490 8.746849 2.374122 42 1 0 0.424944 10.995699 -0.941218 43 1 0 -1.630287 11.562879 0.431807 44 1 0 -0.946973 11.054401 4.848188 45 1 0 -0.263281 10.057331 6.147872 46 1 0 -0.443283 6.472217 3.611750 47 1 0 -2.221347 6.438022 3.582507 48 1 0 -1.328623 7.377042 2.370177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876353 0.000000 3 F 8.765359 5.440920 0.000000 4 O 4.685668 4.251959 4.810708 0.000000 5 N 5.463144 3.914970 5.563182 2.832344 0.000000 6 N 5.939403 5.222704 6.202028 3.086851 1.360878 7 N 7.662024 5.386085 5.456103 4.402028 2.199174 8 N 2.570356 5.242492 7.478593 2.800319 4.349599 9 N 9.369994 12.655134 13.231723 9.027393 10.067980 10 C 7.229062 5.893352 6.091208 4.006013 2.089732 11 C 6.634873 4.075386 5.079299 3.731063 1.354252 12 C 4.103572 3.018631 5.821046 2.433425 1.447431 13 C 4.054546 2.885760 4.896927 1.409357 2.494763 14 C 2.863797 3.000166 5.914723 2.449258 3.858210 15 C 3.748301 3.839633 5.658163 2.942541 5.055951 16 C 1.755048 4.203481 7.210394 2.961553 4.264374 17 C 1.729965 6.298936 9.591268 5.024413 5.908791 18 C 2.560494 6.321135 8.853181 4.118948 5.308132 19 C 8.225664 11.553119 12.341942 8.008076 9.084095 20 C 4.004449 7.603356 9.555877 4.787661 5.992160 21 C 4.727925 8.691395 10.908933 6.116924 6.992173 22 C 6.104796 9.917729 11.708504 6.998441 7.888212 23 C 6.798023 10.192745 11.299113 6.795278 7.920413 24 C 6.321452 9.284453 9.996312 5.625018 7.047992 25 C 5.002517 7.964773 9.056180 4.490310 6.035060 26 C 5.279513 2.385406 3.633955 2.362587 3.012087 27 C 6.458712 3.638629 2.355015 2.655985 3.631014 28 C 7.625737 4.093229 1.347696 4.044682 4.643966 29 C 7.854874 3.629994 2.357001 4.958016 5.126105 30 C 6.921489 2.353768 3.618489 4.807659 4.705811 31 C 5.596588 1.365775 4.075421 3.691004 3.687771 32 H 8.011493 6.967768 6.745985 4.734532 3.132047 33 H 6.828126 3.476000 4.803444 4.200794 2.141377 34 H 4.202431 4.795861 5.765956 0.975178 3.142137 35 H 2.855463 2.270726 6.238744 3.366132 4.147754 36 H 2.465335 7.207471 10.669690 6.086885 6.831174 37 H 4.452808 8.698314 11.431561 6.625183 7.257988 38 H 6.804059 10.777653 12.753372 8.022666 8.741024 39 H 7.145434 9.728035 9.839688 5.801535 7.363961 40 H 4.940788 7.350577 8.052862 3.629701 5.532132 41 H 6.616555 4.527145 2.594890 2.261562 3.733517 42 H 8.889520 4.520052 2.593334 6.000500 6.089564 43 H 7.344399 2.558538 4.520393 5.773819 5.438589 44 H 4.165297 2.311498 6.124371 3.369012 2.082040 45 H 3.517390 3.835798 6.770863 2.742788 2.042996 46 H 4.241766 4.673889 5.551089 2.586788 5.149390 47 H 3.506945 4.420445 6.633165 3.931045 5.969504 48 H 4.640070 3.520806 4.928375 3.328085 5.260941 6 7 8 9 10 6 N 0.000000 7 N 2.273552 0.000000 8 N 4.399647 6.380841 0.000000 9 N 9.040096 11.100501 7.632512 0.000000 10 C 1.324953 1.364626 5.680894 9.776261 0.000000 11 C 2.218023 1.321900 5.632146 11.217293 2.093308 12 C 2.437610 3.611295 3.354677 9.981278 3.476924 13 C 3.307438 4.369983 2.976557 9.999409 4.269969 14 C 4.619264 5.880655 2.483844 10.054126 5.719160 15 C 5.734137 6.877783 3.188210 10.378991 6.743141 16 C 4.701632 6.415997 1.304183 8.896273 5.965249 17 C 5.994459 8.031251 2.312581 7.767837 7.318136 18 C 5.186238 7.322994 1.385055 6.863432 6.489122 19 C 8.120720 10.244816 6.502046 1.147266 8.944943 20 C 5.539097 7.782999 2.467493 5.391201 6.752448 21 C 6.454354 8.725531 3.742847 4.826476 7.630412 22 C 7.161116 9.421281 4.888444 3.501670 8.220857 23 C 7.070214 9.268761 5.102045 2.579610 8.020760 24 C 6.237313 8.379682 4.255698 3.505564 7.180881 25 C 5.419073 7.597037 2.871787 4.830617 6.505020 26 C 4.048898 4.312248 4.446273 11.352195 4.640633 27 C 4.408840 4.341021 5.229944 11.551587 4.720634 28 C 5.493554 4.906966 6.583629 12.877218 5.568412 29 C 6.191205 5.413012 7.245076 13.951157 6.269965 30 C 5.941159 5.385497 6.706211 13.796355 6.209356 31 C 4.938704 4.858121 5.367748 12.560897 5.446535 32 H 2.102957 2.154292 6.296453 9.450064 1.081130 33 H 3.245745 2.150457 6.128934 12.171748 3.153676 34 H 3.131500 4.862061 1.996079 8.149583 4.226291 35 H 5.116284 6.153944 3.325953 10.949891 6.166135 36 H 6.859116 8.926259 3.354239 7.721035 8.171823 37 H 6.839687 9.079335 4.084828 5.630279 8.050367 38 H 7.995938 10.243713 5.848492 3.482048 9.028354 39 H 6.486012 8.495104 4.893970 3.489657 7.294620 40 H 5.007287 7.063011 2.519474 5.645887 6.060912 41 H 4.185661 4.363516 4.992765 10.764843 4.488757 42 H 7.133435 6.128283 8.320788 14.957071 7.087976 43 H 6.736517 6.085291 7.454053 14.693688 6.991319 44 H 3.270033 3.999595 4.067797 10.909651 4.142315 45 H 2.508987 4.204833 2.734658 9.146155 3.751616 46 H 5.599952 6.858492 3.003309 9.651105 6.581999 47 H 6.636660 7.883334 3.488297 10.567511 7.713059 48 H 6.082934 6.880221 4.191970 11.336902 6.945371 11 12 13 14 15 11 C 0.000000 12 C 2.537166 0.000000 13 C 3.345082 1.560975 0.000000 14 C 4.789363 2.564391 1.573176 0.000000 15 C 5.857604 3.936780 2.566820 1.540591 0.000000 16 C 5.448414 2.972843 2.529524 1.507688 2.492894 17 C 7.216773 4.777220 4.830128 3.932137 4.709121 18 C 6.646675 4.362241 4.279794 3.685018 4.376983 19 C 10.274165 8.919562 8.930610 8.938329 9.293510 20 C 7.329463 5.325358 5.284880 4.945154 5.505636 21 C 8.332505 6.373512 6.535682 6.164745 6.803471 22 C 9.191566 7.445880 7.598898 7.361971 7.917522 23 C 9.165217 7.630930 7.630177 7.559535 7.963448 24 C 8.258458 6.777742 6.589527 6.605243 6.891483 25 C 7.297334 5.583544 5.335064 5.241817 5.580786 26 C 3.241624 2.519059 1.528213 2.548589 3.021416 27 C 3.591574 3.579533 2.542359 3.646087 3.700590 28 C 4.244627 4.714822 3.818037 4.797466 4.711440 29 C 4.588250 5.071838 4.360226 5.149304 5.159553 30 C 4.313398 4.386543 3.855358 4.439520 4.695064 31 C 3.650081 3.108909 2.564283 3.133163 3.654495 32 H 3.135976 4.463338 5.197974 6.620291 7.586885 33 H 1.080765 2.873495 3.532573 4.857113 5.869532 34 H 4.258569 2.626428 1.934648 2.543878 3.138690 35 H 4.938636 2.773660 2.175073 1.092675 2.162332 36 H 8.140583 5.734444 5.889044 4.969990 5.711402 37 H 8.600525 6.535891 6.832290 6.334832 7.085782 38 H 10.037926 8.310121 8.562914 8.295747 8.899202 39 H 8.484151 7.229061 6.925690 7.077343 7.228227 40 H 6.732810 5.092826 4.612709 4.611404 4.802317 41 H 3.854653 3.821463 2.738260 3.893707 3.849847 42 H 5.413555 6.116613 5.443427 6.202147 6.129458 43 H 4.986952 5.062827 4.699984 5.107614 5.407351 44 H 2.768258 1.091123 2.192292 2.838567 4.258089 45 H 3.325683 1.090236 2.185663 2.752724 4.193061 46 H 5.996267 4.216532 2.774596 2.168120 1.091672 47 H 6.827321 4.737702 3.522123 2.180225 1.093277 48 H 5.831556 4.259349 2.827277 2.177585 1.092650 16 17 18 19 20 16 C 0.000000 17 C 2.446450 0.000000 18 C 2.239238 1.373343 0.000000 19 C 7.758318 6.634347 5.716185 0.000000 20 C 3.605360 2.543293 1.472356 4.243946 0.000000 21 C 4.739239 3.042102 2.509584 3.727704 1.405686 22 C 5.995437 4.422674 3.783441 2.459039 2.430260 23 C 6.342889 5.226860 4.283857 1.432347 2.811603 24 C 5.549756 4.957068 3.771739 2.460621 2.429750 25 C 4.163314 3.773475 2.491609 3.730140 1.405296 26 C 3.876249 6.263279 5.776028 10.311297 6.779724 27 C 4.903762 7.279184 6.601029 10.575057 7.415946 28 C 6.160522 8.572669 7.957309 11.920517 8.801688 29 C 6.601165 9.015230 8.588251 12.955181 9.583182 30 C 5.881255 8.222844 7.977988 12.750321 9.107341 31 C 4.529917 6.852897 6.613834 11.494666 7.765688 32 H 6.746797 7.911950 6.993675 8.713208 7.041821 33 H 5.728338 7.641381 7.202276 11.199863 8.034812 34 H 2.513773 4.260585 3.235950 7.105597 3.817750 35 H 2.123441 4.279093 4.344556 9.820720 5.712721 36 H 3.505980 1.079797 2.212319 6.627025 2.942393 37 H 4.849470 2.754540 2.735017 4.592747 2.164043 38 H 6.886184 5.087838 4.658317 2.677165 3.413834 39 H 6.188570 5.895801 4.641091 2.680379 3.412964 40 H 3.777412 4.040446 2.689291 4.604193 2.152923 41 H 4.935963 7.197833 6.344120 9.831350 6.973385 42 H 7.667485 10.083905 9.667217 13.976567 10.656507 43 H 6.515129 8.766068 8.664247 13.629722 9.868501 44 H 3.387812 5.127241 4.984487 9.832637 6.088751 45 H 2.560335 3.910222 3.503051 8.070213 4.428274 46 H 2.772511 4.832874 4.217934 8.602320 5.111409 47 H 2.707066 4.530286 4.432151 9.473671 5.616735 48 H 3.444984 5.740293 5.429910 10.267330 6.549856 21 22 23 24 25 21 C 0.000000 22 C 1.387768 0.000000 23 C 2.418515 1.405641 0.000000 24 C 2.792195 2.428787 1.404585 0.000000 25 C 2.418253 2.793781 2.419431 1.388827 0.000000 26 C 8.053615 9.093520 9.049978 7.937032 6.727398 27 C 8.747178 9.654376 9.412518 8.188146 7.104531 28 C 10.133631 11.042863 10.780888 9.538130 8.477352 29 C 10.876822 11.885963 11.752773 10.566629 9.424430 30 C 10.335657 11.444154 11.473523 10.381564 9.151043 31 C 8.971847 10.103091 10.190061 9.146824 7.884935 32 H 7.826895 8.245040 7.935113 7.149919 6.672322 33 H 9.068542 10.012543 10.041299 9.114720 8.072812 34 H 5.148215 6.027097 5.858838 4.728350 3.550140 35 H 6.822145 8.091372 8.418684 7.551189 6.174449 36 H 2.940158 4.265031 5.291419 5.297311 4.297085 37 H 1.084980 2.135829 3.396165 3.876883 3.406212 38 H 2.150598 1.084546 2.158892 3.410349 3.878285 39 H 3.876741 3.410641 2.158088 1.084560 2.150663 40 H 3.399151 3.877288 3.402168 2.146201 1.083525 41 H 8.322816 9.115074 8.740250 7.463108 6.481620 42 H 11.955821 12.954288 12.793735 11.588511 10.467866 43 H 11.048386 12.209446 12.324184 11.280209 10.016994 44 H 7.055847 8.206773 8.515600 7.732495 6.501857 45 H 5.377672 6.470816 6.761778 6.031611 4.844382 46 H 6.473837 7.459138 7.335419 6.168810 4.938618 47 H 6.823963 7.978551 8.128933 7.151395 5.838242 48 H 7.862494 8.963261 8.960013 7.837060 6.554895 26 27 28 29 30 26 C 0.000000 27 C 1.398007 0.000000 28 C 2.413121 1.389585 0.000000 29 C 2.832460 2.435899 1.389671 0.000000 30 C 2.450535 2.795530 2.389650 1.394595 0.000000 31 C 1.398306 2.385166 2.727743 2.398767 1.387519 32 H 5.616469 5.562762 6.383894 7.174454 7.216820 33 H 3.042159 3.470525 3.853216 3.890020 3.501161 34 H 3.210566 3.628384 5.017553 5.901120 5.656665 35 H 2.761059 4.045884 5.002899 5.055540 4.097036 36 H 7.316275 8.353789 9.641842 10.053049 9.215656 37 H 8.356914 9.189382 10.559595 11.187598 10.522776 38 H 10.071535 10.676717 12.065649 12.878131 12.390484 39 H 8.158219 8.225306 9.525059 10.648099 10.604495 40 H 5.908256 6.171164 7.524837 8.522911 8.341194 41 H 2.150458 1.081448 2.148973 3.409425 3.876811 42 H 3.915780 3.409221 2.147433 1.083647 2.170203 43 H 3.415507 3.878816 3.388975 2.170864 1.083973 44 H 2.732888 3.972534 4.901551 4.953264 4.023349 45 H 3.465968 4.491283 5.710628 6.128459 5.423611 46 H 3.343257 3.695833 4.801162 5.513583 5.284306 47 H 4.029745 4.760753 5.691813 6.023269 5.463676 48 H 2.683919 3.213510 3.975817 4.305508 3.920573 31 32 33 34 35 31 C 0.000000 32 H 6.488583 0.000000 33 H 3.048242 4.167460 0.000000 34 H 4.450413 4.853568 4.841554 0.000000 35 H 2.821846 7.141713 4.806606 3.539375 0.000000 36 H 7.849075 8.714986 8.574069 5.297278 5.226238 37 H 9.139204 8.315936 9.273405 5.687172 6.840094 38 H 11.035663 9.010409 10.864175 7.052420 8.963497 39 H 9.444107 7.169713 9.363342 4.999788 8.085297 40 H 7.130896 6.297209 7.466388 2.755238 5.626445 41 H 3.373416 5.187247 4.015025 3.191375 4.534658 42 H 3.394552 7.947978 4.652337 6.953893 6.064357 43 H 2.135921 8.018448 4.053317 6.574167 4.563043 44 H 2.791217 5.177373 2.742412 3.623938 2.606448 45 H 4.101363 4.599255 3.821684 2.526124 3.062340 46 H 4.282374 7.317137 6.161818 2.698999 3.063323 47 H 4.465113 8.551645 6.812298 3.959401 2.528030 48 H 3.114597 7.832916 5.678621 3.791402 2.481034 36 37 38 39 40 36 H 0.000000 37 H 2.320848 0.000000 38 H 4.727956 2.462111 0.000000 39 H 6.311440 4.961378 4.304718 0.000000 40 H 4.766098 4.301842 4.961801 2.477360 0.000000 41 H 8.273513 8.876219 10.159502 7.396316 5.502401 42 H 11.117714 12.271174 13.950828 11.630005 9.547425 43 H 9.708713 11.150579 13.123253 11.557285 9.250864 44 H 6.018114 7.075432 9.016261 8.242673 6.058676 45 H 4.815753 5.493095 7.294881 6.597301 4.528028 46 H 5.846459 6.913205 8.486581 6.390346 4.053911 47 H 5.426312 7.016208 8.912035 7.563727 5.172423 48 H 6.740830 8.147208 9.955548 8.097070 5.711347 41 42 43 44 45 41 H 0.000000 42 H 4.290662 0.000000 43 H 4.960189 2.535915 0.000000 44 H 4.461497 5.950027 4.497765 0.000000 45 H 4.572544 7.183967 6.067024 1.775039 0.000000 46 H 3.533922 6.476513 6.118485 4.772724 4.395151 47 H 4.928185 6.945457 6.044868 4.953477 4.849177 48 H 3.563878 5.209127 4.622717 4.450749 4.752882 46 47 48 46 H 0.000000 47 H 1.778633 0.000000 48 H 1.773144 1.774391 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320860 0.0727658 0.0651026 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8821596351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8235162984 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000562 0.000229 -0.000347 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120144 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003236 -0.000000748 -0.000024060 2 9 0.000003486 0.000004605 -0.000001955 3 9 0.000005697 -0.000000036 -0.000003097 4 8 0.000013244 0.000031175 0.000022748 5 7 -0.000021880 0.000044487 0.000015194 6 7 0.000010198 -0.000014788 -0.000021233 7 7 0.000005803 0.000000732 -0.000001995 8 7 -0.000006460 0.000001655 0.000000909 9 7 0.027139383 -0.015852589 0.024749287 10 6 -0.000001421 -0.000001478 -0.000002498 11 6 -0.000002379 -0.000004344 0.000001598 12 6 0.000002864 -0.000013774 -0.000011382 13 6 -0.000000975 -0.000035707 0.000000666 14 6 -0.000013237 0.000000388 -0.000001866 15 6 -0.000003094 0.000002996 -0.000001906 16 6 -0.000023449 0.000018265 0.000002530 17 6 0.000024124 -0.000011352 -0.000007039 18 6 -0.000036819 0.000007096 -0.000006348 19 6 -0.026548966 0.015512386 -0.024211882 20 6 0.000077247 -0.000037450 0.000069736 21 6 -0.000063200 0.000035461 -0.000128728 22 6 0.000402839 -0.000165095 -0.000155752 23 6 -0.000765450 0.000443359 -0.000701645 24 6 -0.000075608 -0.000032149 0.000459655 25 6 -0.000113209 0.000078140 -0.000038462 26 6 0.000024980 0.000013886 0.000007984 27 6 -0.000006717 -0.000010277 -0.000005221 28 6 -0.000006402 -0.000001265 0.000002124 29 6 0.000006094 0.000008072 0.000003175 30 6 -0.000003775 -0.000005909 -0.000002430 31 6 0.000000094 0.000001843 0.000001845 32 1 -0.000000528 0.000001011 0.000000804 33 1 -0.000003198 0.000005458 0.000005171 34 1 -0.000021345 -0.000033948 -0.000004072 35 1 0.000009604 0.000008101 -0.000008528 36 1 0.000005155 0.000012200 0.000001629 37 1 -0.000012446 0.000000275 -0.000010863 38 1 -0.000008147 0.000001174 0.000017842 39 1 0.000015393 -0.000003739 -0.000010533 40 1 -0.000012523 0.000001284 -0.000005672 41 1 0.000002624 0.000005277 0.000003445 42 1 -0.000003002 -0.000006067 -0.000002850 43 1 0.000000705 0.000000945 0.000000151 44 1 -0.000013291 -0.000016731 0.000000407 45 1 0.000018542 0.000008489 0.000004622 46 1 0.000004177 0.000003494 -0.000004664 47 1 0.000004674 -0.000003424 0.000006183 48 1 -0.000006168 -0.000001382 -0.000003023 ------------------------------------------------------------------- Cartesian Forces: Max 0.027139383 RMS 0.004665069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004803 RMS 0.002481829 Search for a local minimum. Step number 156 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312002 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31656 -0.00002 0.00000 -0.00002 -0.00002 3.31654 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58094 -0.00000 0.00000 -0.00000 -0.00000 2.58094 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66330 -0.00000 0.00000 -0.00000 -0.00000 2.66330 R6 1.84282 0.00001 0.00000 0.00002 0.00002 1.84284 R7 2.57169 -0.00000 0.00000 -0.00000 -0.00000 2.57168 R8 2.55917 -0.00000 0.00000 -0.00000 -0.00000 2.55916 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50380 0.00000 0.00000 0.00000 0.00000 2.50380 R11 2.57877 -0.00000 0.00000 -0.00000 -0.00000 2.57877 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94982 -0.00000 0.00000 -0.00000 -0.00000 2.94981 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97287 -0.00000 0.00000 -0.00001 -0.00001 2.97287 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91130 -0.00000 0.00000 -0.00000 -0.00000 2.91129 R24 2.84912 -0.00000 0.00000 -0.00000 -0.00000 2.84912 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59522 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78235 0.00005 0.00000 0.00007 0.00007 2.78242 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65636 -0.00012 0.00000 -0.00014 -0.00014 2.65622 R34 2.65562 -0.00011 0.00000 -0.00014 -0.00014 2.65548 R35 2.62250 0.00012 0.00000 0.00015 0.00015 2.62265 R36 2.05032 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65585 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65428 -0.00034 0.00000 -0.00043 -0.00043 2.65385 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04756 0.00000 0.00000 0.00000 0.00000 2.04757 R43 2.64185 -0.00000 0.00000 -0.00000 -0.00000 2.64185 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86824 -0.00001 0.00000 -0.00001 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Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032636 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.389906D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012620 7.923652 6.658846 2 9 0 -2.051372 10.791841 2.834088 3 9 0 2.376367 9.529511 -0.065099 4 8 0 1.080135 8.397023 4.427130 5 7 0 1.116633 11.146404 5.106723 6 7 0 2.110795 10.852440 5.988319 7 7 0 2.785406 12.454246 4.522660 8 7 0 -0.512299 7.354824 6.481292 9 7 0 3.797589 4.318747 12.037482 10 6 0 3.081064 11.664853 5.595808 11 6 0 1.545346 12.094254 4.239670 12 6 0 -0.121167 10.396261 5.121013 13 6 0 -0.070402 9.166318 4.161166 14 6 0 -1.365517 8.292457 4.345330 15 6 0 -1.340433 7.063762 3.416299 16 6 0 -1.496255 7.843982 5.778821 17 6 0 -2.218000 7.248424 8.039235 18 6 0 -0.891351 7.017062 7.769944 19 6 0 3.001465 4.783970 11.311270 20 6 0 0.107648 6.453079 8.692907 21 6 0 -0.129122 6.388750 10.076937 22 6 0 0.812876 5.841420 10.936699 23 6 0 2.026429 5.349351 10.426447 24 6 0 2.277608 5.418736 9.046478 25 6 0 1.327067 5.964813 8.193644 26 6 0 0.043731 9.657227 2.718453 27 6 0 1.171372 9.352115 1.950498 28 6 0 1.279091 9.839136 0.653519 29 6 0 0.298977 10.634527 0.072214 30 6 0 -0.830906 10.947321 0.827475 31 6 0 -0.935520 10.457039 2.121264 32 1 0 4.034259 11.694507 6.105104 33 1 0 0.927567 12.477356 3.439898 34 1 0 0.968850 8.014773 5.317349 35 1 0 -2.229768 8.913344 4.097325 36 1 0 -2.764163 7.041078 8.947348 37 1 0 -1.049403 6.787567 10.490723 38 1 0 0.622798 5.799030 12.003630 39 1 0 3.215180 5.042520 8.651868 40 1 0 1.519445 6.012670 7.128406 41 1 0 1.961316 8.746941 2.373915 42 1 0 0.425225 10.995871 -0.941582 43 1 0 -1.630076 11.563229 0.431265 44 1 0 -0.947200 11.054699 4.847739 45 1 0 -0.263652 10.057589 6.147469 46 1 0 -0.443708 6.472497 3.611331 47 1 0 -2.221772 6.438419 3.581954 48 1 0 -1.328893 7.377374 2.369684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876400 0.000000 3 F 8.765352 5.440923 0.000000 4 O 4.685645 4.251973 4.810704 0.000000 5 N 5.463144 3.914952 5.563184 2.832361 0.000000 6 N 5.939426 5.222689 6.201979 3.086850 1.360876 7 N 7.662028 5.386028 5.456091 4.402060 2.199178 8 N 2.570349 5.242512 7.478562 2.800286 4.349590 9 N 9.397021 12.681237 13.253090 9.051759 10.091572 10 C 7.229081 5.893314 6.091154 4.006025 2.089733 11 C 6.634861 4.075331 5.079325 3.731096 1.354251 12 C 4.103562 3.018643 5.821056 2.433424 1.447435 13 C 4.054537 2.885777 4.896928 1.409356 2.494768 14 C 2.863795 3.000195 5.914718 2.449252 3.858212 15 C 3.748297 3.839659 5.658149 2.942535 5.055954 16 C 1.755037 4.203509 7.210383 2.961537 4.264374 17 C 1.729980 6.298979 9.591236 5.024368 5.908778 18 C 2.560513 6.321177 8.853151 4.118913 5.308126 19 C 8.226291 11.553713 12.342312 8.008560 9.084578 20 C 4.004505 7.603420 9.555846 4.787640 5.992167 21 C 4.727984 8.691440 10.908838 6.116844 6.992153 22 C 6.104927 9.917807 11.708377 6.998358 7.888203 23 C 6.798077 10.192795 11.299059 6.795261 7.920417 24 C 6.321543 9.284617 9.996452 5.625167 7.048099 25 C 5.002553 7.964854 9.056210 4.490350 6.035084 26 C 5.279513 2.385409 3.633960 2.362589 3.012076 27 C 6.458702 3.638629 2.355019 2.655981 3.631009 28 C 7.625734 4.093228 1.347700 4.044678 4.643961 29 C 7.854886 3.629991 2.357003 4.958016 5.126096 30 C 6.921512 2.353764 3.618491 4.807662 4.705795 31 C 5.596610 1.365773 4.075425 3.691009 3.687753 32 H 8.011521 6.967730 6.745904 4.734537 3.132047 33 H 6.828098 3.475925 4.803522 4.200836 2.141375 34 H 4.202382 4.795877 5.765959 0.975186 3.142183 35 H 2.855474 2.270759 6.238744 3.366128 4.147752 36 H 2.465342 7.207513 10.669656 6.086837 6.831155 37 H 4.452886 8.698404 11.431515 6.625137 7.258004 38 H 6.804190 10.777748 12.753263 8.022597 8.741030 39 H 7.145527 9.728198 9.839828 5.801683 7.364058 40 H 4.940845 7.350673 8.052888 3.629742 5.532150 41 H 6.616531 4.527146 2.594894 2.261552 3.733517 42 H 8.889533 4.520049 2.593335 6.000499 6.089556 43 H 7.344434 2.558532 4.520396 5.773824 5.438572 44 H 4.165276 2.311511 6.124400 3.369011 2.082040 45 H 3.517387 3.835827 6.770862 2.742773 2.043002 46 H 4.241757 4.673909 5.551063 2.586779 5.149394 47 H 3.506939 4.420477 6.633154 3.931036 5.969505 48 H 4.640071 3.520829 4.928369 3.328090 5.260947 6 7 8 9 10 6 N 0.000000 7 N 2.273552 0.000000 8 N 4.399654 6.380847 0.000000 9 N 9.062383 11.121304 7.659252 0.000000 10 C 1.324954 1.364625 5.680906 9.796624 0.000000 11 C 2.218019 1.321903 5.632137 11.239973 2.093305 12 C 2.437616 3.611301 3.354651 10.006516 3.476930 13 C 3.307433 4.369987 2.976536 10.024801 4.269966 14 C 4.619272 5.880655 2.483842 10.080538 5.719164 15 C 5.734139 6.877784 3.188214 10.404767 6.743140 16 C 4.701650 6.416003 1.304189 8.923166 5.965266 17 C 5.994469 8.031249 2.312558 7.794632 7.318146 18 C 5.186250 7.323002 1.385058 6.890496 6.489138 19 C 8.121171 10.245245 6.502654 1.173725 8.945356 20 C 5.539113 7.783017 2.467533 5.418230 6.752468 21 C 6.454344 8.725521 3.742831 4.852598 7.630405 22 C 7.161102 9.421266 4.888469 3.526864 8.220837 23 C 7.070225 9.268780 5.102088 2.606643 8.020779 24 C 6.237411 8.379808 4.255842 3.530782 7.180991 25 C 5.419094 7.597079 2.871854 4.856758 6.505053 26 C 4.048866 4.312223 4.446256 11.376956 4.640596 27 C 4.408797 4.341007 5.229916 11.574932 4.720590 28 C 5.493506 4.906938 6.583603 12.900083 5.568355 29 C 6.191160 5.412963 7.245060 13.974870 6.269902 30 C 5.941121 5.385437 6.706206 13.821187 6.209297 31 C 4.938673 4.858069 5.367746 12.586196 5.446487 32 H 2.102957 2.154290 6.296471 9.468419 1.081130 33 H 3.245740 2.150458 6.128917 12.195014 3.153673 34 H 3.131549 4.862133 1.996021 8.174507 4.226355 35 H 5.116292 6.153932 3.325956 10.976586 6.166133 36 H 6.859122 8.926252 3.354216 7.747039 8.171830 37 H 6.839714 9.079361 4.084825 5.655162 8.050396 38 H 7.995940 10.243715 5.848517 3.503096 9.028352 39 H 6.486088 8.495220 4.894103 3.510759 7.294710 40 H 5.007282 7.063036 2.519547 5.670832 6.060915 41 H 4.185617 4.363524 4.992726 10.787276 4.488724 42 H 7.133389 6.128234 8.320771 14.980417 7.087911 43 H 6.736482 6.085221 7.454054 14.718911 6.991257 44 H 3.270041 3.999595 4.067765 10.935195 4.142319 45 H 2.509007 4.204846 2.734630 9.171709 3.751634 46 H 5.599951 6.858500 3.003312 9.676118 6.582000 47 H 6.636664 7.883333 3.488303 10.593473 7.713060 48 H 6.082932 6.880218 4.191975 11.362320 6.945364 11 12 13 14 15 11 C 0.000000 12 C 2.537166 0.000000 13 C 3.345088 1.560975 0.000000 14 C 4.789358 2.564387 1.573173 0.000000 15 C 5.857603 3.936777 2.566817 1.540591 0.000000 16 C 5.448407 2.972828 2.529513 1.507687 2.492897 17 C 7.216754 4.777197 4.830105 3.932133 4.709115 18 C 6.646669 4.362225 4.279782 3.685030 4.376994 19 C 10.274632 8.920085 8.931143 8.938922 9.294089 20 C 7.329472 5.325361 5.284888 4.945195 5.505676 21 C 8.332485 6.373491 6.535646 6.164746 6.803456 22 C 9.191553 7.445886 7.598880 7.362006 7.917530 23 C 9.165226 7.630930 7.630182 7.559574 7.963488 24 C 8.258580 6.777843 6.589673 6.605409 6.891679 25 C 7.297370 5.583563 5.335113 5.241894 5.580884 26 C 3.241613 2.519059 1.528215 2.548589 3.021417 27 C 3.591587 3.579534 2.542357 3.646080 3.700581 28 C 4.244636 4.714829 3.818037 4.797461 4.711429 29 C 4.588238 5.071850 4.360230 5.149305 5.159548 30 C 4.313364 4.386555 3.855365 4.439529 4.695068 31 C 3.650043 3.108916 2.564292 3.133174 3.654504 32 H 3.135974 4.463344 5.197968 6.620297 7.586883 33 H 1.080765 2.873491 3.532583 4.857100 5.869531 34 H 4.258628 2.626437 1.934647 2.543855 3.138662 35 H 4.938618 2.773658 2.175072 1.092674 2.162329 36 H 8.140559 5.734416 5.889018 4.969983 5.711395 37 H 8.600542 6.535907 6.832290 6.334863 7.085793 38 H 10.037929 8.310140 8.562908 8.295790 8.899218 39 H 8.484268 7.229156 6.925833 7.077510 7.228431 40 H 6.732840 5.092849 4.612768 4.611502 4.802441 41 H 3.854683 3.821458 2.738252 3.893694 3.849832 42 H 5.413547 6.116627 5.443431 6.202148 6.129450 43 H 4.986907 5.062841 4.699992 5.107626 5.407358 44 H 2.768250 1.091123 2.192291 2.838554 4.258079 45 H 3.325685 1.090235 2.185660 2.752726 4.193060 46 H 5.996274 4.216526 2.774590 2.168119 1.091672 47 H 6.827316 4.737695 3.522118 2.180222 1.093277 48 H 5.831557 4.259354 2.827283 2.177589 1.092651 16 17 18 19 20 16 C 0.000000 17 C 2.446442 0.000000 18 C 2.239257 1.373333 0.000000 19 C 7.758939 6.634949 5.716791 0.000000 20 C 3.605414 2.543324 1.472391 4.244517 0.000000 21 C 4.739256 3.042150 2.509579 3.728199 1.405609 22 C 5.995502 4.422800 3.783498 2.459355 2.430242 23 C 6.342941 5.226895 4.283889 1.432921 2.811600 24 C 5.549904 4.957095 3.771801 2.460931 2.429733 25 C 4.163386 3.773459 2.491611 3.730628 1.405222 26 C 3.876244 6.263265 5.776020 10.311805 6.779731 27 C 4.903749 7.279154 6.601004 10.575502 7.415929 28 C 6.160512 8.572645 7.957288 11.920945 8.801672 29 C 6.601164 9.015226 8.588246 12.955648 9.583186 30 C 5.881261 8.222856 7.977999 12.750840 9.107366 31 C 4.529925 6.852908 6.613847 11.495206 7.765719 32 H 6.746820 7.911969 6.993698 8.713572 7.041844 33 H 5.728319 7.641350 7.202261 11.200345 8.034817 34 H 2.513736 4.260513 3.235892 7.106103 3.817715 35 H 2.123442 4.279107 4.344580 9.821330 5.712774 36 H 3.505968 1.079794 2.212303 6.627603 2.942411 37 H 4.849506 2.754596 2.735012 4.593171 2.163976 38 H 6.886251 5.087956 4.658363 2.677268 3.413802 39 H 6.188716 5.895827 4.641142 2.680474 3.412933 40 H 3.777503 4.040445 2.689295 4.604610 2.152857 41 H 4.935942 7.197784 6.344077 9.831753 6.973346 42 H 7.667484 10.083902 9.667211 13.977020 10.656509 43 H 6.515141 8.766094 8.664269 13.630261 9.868538 44 H 3.387784 5.127213 4.984467 9.833170 6.088755 45 H 2.560325 3.910200 3.503032 8.070742 4.428274 46 H 2.772515 4.832857 4.217937 8.602871 5.111436 47 H 2.707066 4.530284 4.432167 9.474266 5.616783 48 H 3.444989 5.740291 5.429923 10.267896 6.549894 21 22 23 24 25 21 C 0.000000 22 C 1.387847 0.000000 23 C 2.418451 1.405418 0.000000 24 C 2.791974 2.428382 1.404358 0.000000 25 C 2.418057 2.793558 2.419361 1.388904 0.000000 26 C 8.053577 9.093489 9.049976 7.937185 6.727450 27 C 8.747104 9.654290 9.412489 8.188294 7.104571 28 C 10.133560 11.042776 10.780854 9.538277 8.477392 29 C 10.876781 11.885916 11.752757 10.566781 9.424479 30 C 10.335648 11.444154 11.473530 10.381720 9.151103 31 C 8.971844 10.103105 10.190078 9.146982 7.884998 32 H 7.826893 8.245013 7.935136 7.150021 6.672352 33 H 9.068517 10.012533 10.041305 9.114848 8.072850 34 H 5.148123 6.027013 5.858825 4.728494 3.550173 35 H 6.822173 8.091442 8.418731 7.551347 6.174523 36 H 2.940229 4.265197 5.291450 5.297290 4.297043 37 H 1.084984 2.135923 3.396076 3.876667 3.406039 38 H 2.150651 1.084559 2.158679 3.409951 3.878075 39 H 3.876533 3.410243 2.157870 1.084572 2.150713 40 H 3.398976 3.877068 3.402072 2.146291 1.083527 41 H 8.322713 9.114946 8.740202 7.463249 6.481648 42 H 11.955777 12.954234 12.793714 11.588662 10.467913 43 H 11.048397 12.209474 12.324202 11.280367 10.017059 44 H 7.055838 8.206801 8.515600 7.732585 6.501870 45 H 5.377657 6.470836 6.761777 6.031684 4.844381 46 H 6.473796 7.459107 7.335450 6.169019 4.938722 47 H 6.823961 7.978582 8.128983 7.151587 5.838342 48 H 7.862478 8.963262 8.960049 7.837262 6.554995 26 27 28 29 30 26 C 0.000000 27 C 1.398007 0.000000 28 C 2.413122 1.389585 0.000000 29 C 2.832462 2.435898 1.389670 0.000000 30 C 2.450537 2.795528 2.389649 1.394595 0.000000 31 C 1.398308 2.385165 2.727743 2.398768 1.387520 32 H 5.616425 5.562704 6.383818 7.174374 7.216751 33 H 3.042167 3.470575 3.853270 3.890044 3.501142 34 H 3.210570 3.628386 5.017555 5.901125 5.656671 35 H 2.761059 4.045880 5.002898 5.055546 4.097048 36 H 7.316259 8.353756 9.641817 10.053045 9.215669 37 H 8.356918 9.189353 10.559572 11.187607 10.522816 38 H 10.071520 10.676648 12.065579 12.878104 12.390504 39 H 8.158372 8.225456 9.525207 10.648251 10.604651 40 H 5.908318 6.171207 7.524878 8.522966 8.341263 41 H 2.150456 1.081448 2.148973 3.409425 3.876810 42 H 3.915783 3.409221 2.147432 1.083647 2.170204 43 H 3.415509 3.878815 3.388974 2.170864 1.083973 44 H 2.732898 3.972549 4.901576 4.953295 4.023379 45 H 3.465967 4.491276 5.710628 6.128469 5.423628 46 H 3.343252 3.695815 4.801140 5.513567 5.284300 47 H 4.029747 4.760746 5.691806 6.023269 5.463686 48 H 2.683928 3.213510 3.975812 4.305506 3.920578 31 32 33 34 35 31 C 0.000000 32 H 6.488529 0.000000 33 H 3.048209 4.167458 0.000000 34 H 4.450421 4.853631 4.841609 0.000000 35 H 2.821860 7.141714 4.806575 3.539357 0.000000 36 H 7.849086 8.715004 8.574031 5.297204 5.226249 37 H 9.139248 8.315968 9.273416 5.687107 6.840156 38 H 11.035695 9.010401 10.864181 7.052349 8.963578 39 H 9.444264 7.169786 9.363471 4.999931 8.085456 40 H 7.130971 6.297198 7.466430 2.755268 5.626541 41 H 3.373415 5.187197 4.015091 3.191373 4.534647 42 H 3.394553 7.947893 4.652367 6.953897 6.064362 43 H 2.135921 8.018377 4.053276 6.574175 4.563060 44 H 2.791236 5.177379 2.742393 3.623939 2.606436 45 H 4.101377 4.599276 3.821677 2.526116 3.062352 46 H 4.282377 7.317136 6.161827 2.698968 3.063321 47 H 4.465128 8.551647 6.812289 3.959363 2.528027 48 H 3.114610 7.832905 5.678626 3.791388 2.481032 36 37 38 39 40 36 H 0.000000 37 H 2.320922 0.000000 38 H 4.728112 2.462183 0.000000 39 H 6.311425 4.961173 4.304307 0.000000 40 H 4.766075 4.301699 4.961594 2.477427 0.000000 41 H 8.273461 8.876157 10.159391 7.396459 5.502425 42 H 11.117712 12.271184 13.950795 11.630156 9.547477 43 H 9.708742 11.150642 13.123302 11.557442 9.250940 44 H 6.018082 7.075460 9.016304 8.242761 6.058700 45 H 4.815726 5.493114 7.294912 6.597364 4.528029 46 H 5.846441 6.913188 8.486558 6.390564 4.054039 47 H 5.426310 7.016227 8.912071 7.563928 5.172552 48 H 6.740828 8.147224 9.955560 8.097282 5.711470 41 42 43 44 45 41 H 0.000000 42 H 4.290662 0.000000 43 H 4.960188 2.535916 0.000000 44 H 4.461504 5.950063 4.497795 0.000000 45 H 4.572526 7.183980 6.067047 1.775040 0.000000 46 H 3.533898 6.476493 6.118483 4.772712 4.395145 47 H 4.928170 6.945454 6.044884 4.953462 4.849174 48 H 3.563876 5.209121 4.622723 4.450749 4.752889 46 47 48 46 H 0.000000 47 H 1.778634 0.000000 48 H 1.773144 1.774392 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319445 0.0727134 0.0650517 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0100820450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9514528593 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000512 -0.000244 0.000372 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157142 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001613 -0.000016152 0.000008460 2 9 0.000000653 0.000002572 0.000003113 3 9 -0.000001825 0.000001651 0.000002654 4 8 0.000008301 0.000021224 0.000035640 5 7 -0.000028190 0.000041183 0.000014146 6 7 0.000011459 -0.000019173 -0.000016455 7 7 -0.000002486 -0.000003415 -0.000002305 8 7 0.000001506 -0.000009476 -0.000004514 9 7 -0.015868980 0.009271562 -0.014472708 10 6 0.000001147 -0.000002150 -0.000000099 11 6 0.000000929 0.000001690 -0.000002658 12 6 0.000009019 -0.000009270 -0.000013191 13 6 0.000003730 -0.000026298 -0.000001535 14 6 -0.000014102 0.000004320 -0.000004995 15 6 -0.000004718 -0.000002643 0.000000768 16 6 0.000008104 0.000009214 0.000004089 17 6 -0.000014406 0.000000806 0.000000570 18 6 0.000021624 -0.000007331 0.000003449 19 6 0.015524423 -0.009068400 0.014159888 20 6 -0.000043252 0.000026808 -0.000040772 21 6 0.000029297 -0.000038367 0.000072031 22 6 -0.000235647 0.000098774 0.000091480 23 6 0.000445318 -0.000264299 0.000409939 24 6 0.000041442 0.000012761 -0.000269224 25 6 0.000079806 -0.000013724 0.000026856 26 6 0.000021853 0.000013240 0.000004856 27 6 -0.000005236 -0.000012157 -0.000003835 28 6 0.000001867 -0.000003182 -0.000002724 29 6 0.000004318 0.000008458 0.000003765 30 6 -0.000002796 -0.000006220 -0.000002779 31 6 0.000002583 0.000001577 0.000000004 32 1 -0.000000853 0.000000952 0.000000857 33 1 -0.000003037 0.000006031 0.000004874 34 1 -0.000012835 -0.000023859 -0.000018962 35 1 0.000008869 0.000009494 -0.000008079 36 1 0.000000780 0.000013117 0.000005561 37 1 0.000002746 -0.000009733 0.000005878 38 1 0.000004273 -0.000000184 -0.000010386 39 1 -0.000008465 0.000003801 0.000006621 40 1 0.000005440 -0.000006795 0.000003047 41 1 0.000003442 0.000005532 0.000001848 42 1 -0.000002964 -0.000006012 -0.000002396 43 1 0.000000891 0.000000864 0.000000315 44 1 -0.000014013 -0.000017077 -0.000000011 45 1 0.000019555 0.000011165 0.000006865 46 1 0.000004208 0.000003733 -0.000005635 47 1 0.000004283 -0.000004900 0.000004374 48 1 -0.000006445 0.000000290 0.000001313 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868980 RMS 0.002727951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393201 RMS 0.001451281 Search for a local minimum. Step number 157 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312046 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31654 0.00001 0.00000 0.00002 0.00002 3.31656 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58094 0.00000 0.00000 0.00000 0.00000 2.58094 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66330 0.00000 0.00000 0.00000 0.00000 2.66330 R6 1.84284 -0.00001 0.00000 -0.00001 -0.00001 1.84282 R7 2.57168 0.00000 0.00000 0.00000 0.00000 2.57169 R8 2.55916 0.00000 0.00000 0.00000 0.00000 2.55917 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50380 -0.00000 0.00000 -0.00000 -0.00000 2.50380 R11 2.57877 0.00000 0.00000 0.00000 0.00000 2.57877 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61738 -0.00000 0.00000 -0.00000 -0.00000 2.61738 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94981 0.00000 0.00000 0.00000 0.00000 2.94982 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97287 0.00000 0.00000 0.00001 0.00001 2.97287 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91129 0.00000 0.00000 0.00000 0.00000 2.91130 R24 2.84912 0.00000 0.00000 0.00000 0.00000 2.84912 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59522 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78242 -0.00003 0.00000 -0.00007 -0.00007 2.78235 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65622 0.00007 0.00000 0.00015 0.00015 2.65636 R34 2.65548 0.00007 0.00000 0.00014 0.00014 2.65562 R35 2.62265 -0.00007 0.00000 -0.00015 -0.00015 2.62250 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05032 R37 2.65585 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65385 0.00020 0.00000 0.00043 0.00043 2.65428 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R43 2.64185 0.00000 0.00000 0.00000 0.00000 2.64185 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86823 0.00000 0.00000 0.00000 0.00000 1.86824 A3 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A4 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A5 2.26500 0.00000 0.00000 0.00000 0.00000 2.26500 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78653 0.00000 0.00000 0.00000 0.00000 1.78653 A8 1.96722 -0.00001 0.00000 -0.00001 -0.00001 1.96721 A9 2.01419 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14792 0.00000 0.00000 0.00000 0.00000 2.14792 A12 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A13 2.14234 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90942 -0.00000 0.00000 -0.00000 -0.00000 1.90942 A17 1.85673 -0.00000 0.00000 -0.00000 -0.00000 1.85673 A18 1.92420 -0.00000 0.00000 -0.00000 -0.00000 1.92420 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.90109 0.00000 0.00000 0.00000 0.00000 1.90109 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.92492 0.00000 0.00000 0.00001 0.00001 1.92493 A23 1.86767 0.00000 0.00000 0.00000 0.00000 1.86767 A24 1.91657 -0.00000 0.00000 -0.00000 -0.00000 1.91657 A25 1.90691 0.00000 0.00000 0.00000 0.00000 1.90691 A26 1.92883 -0.00000 0.00000 -0.00001 -0.00001 1.92882 A27 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A28 1.92615 0.00000 0.00000 0.00001 0.00001 1.92616 A29 1.88488 -0.00000 0.00000 -0.00001 -0.00001 1.88487 A30 1.91509 -0.00000 0.00000 -0.00001 -0.00001 1.91508 A31 1.90625 0.00000 0.00000 0.00000 0.00000 1.90625 A32 1.89256 0.00000 0.00000 0.00000 0.00000 1.89256 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90215 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A37 1.89432 0.00000 0.00000 0.00000 0.00000 1.89432 A38 1.89423 0.00000 0.00000 0.00000 0.00000 1.89423 A39 1.98101 0.00000 0.00000 0.00000 0.00000 1.98101 A40 2.13906 -0.00000 0.00000 -0.00001 -0.00001 2.13905 A41 2.16309 0.00000 0.00000 0.00001 0.00001 2.16309 A42 1.93157 -0.00001 0.00000 -0.00002 -0.00002 1.93156 A43 2.11026 0.00000 0.00000 0.00000 0.00000 2.11027 A44 2.24103 0.00001 0.00000 0.00001 0.00001 2.24104 A45 1.98857 0.00001 0.00000 0.00002 0.00002 1.98859 A46 2.08397 -0.00000 0.00000 -0.00001 -0.00001 2.08396 A47 2.21060 -0.00000 0.00000 -0.00001 -0.00001 2.21059 A48 2.11819 -0.00002 0.00000 -0.00004 -0.00004 2.11815 A49 2.09342 -0.00002 0.00000 -0.00005 -0.00005 2.09337 A50 2.07157 0.00004 0.00000 0.00009 0.00009 2.07167 A51 2.11029 0.00001 0.00000 0.00003 0.00003 2.11032 A52 2.09621 0.00000 0.00000 0.00000 0.00000 2.09622 A53 2.07649 -0.00002 0.00000 -0.00003 -0.00003 2.07646 A54 2.09353 -0.00004 0.00000 -0.00009 -0.00009 2.09345 A55 2.10120 0.00002 0.00000 0.00005 0.00005 2.10125 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09967 -0.00000 0.00000 -0.00001 -0.00001 2.09966 A59 2.08736 0.00001 0.00000 0.00002 0.00002 2.08738 A60 2.09484 -0.00004 0.00000 -0.00009 -0.00009 2.09476 A61 2.08863 0.00002 0.00000 0.00004 0.00004 2.08867 A62 2.09971 0.00002 0.00000 0.00005 0.00005 2.09976 A63 2.10871 0.00001 0.00000 0.00003 0.00003 2.10874 A64 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A65 2.09384 -0.00002 0.00000 -0.00003 -0.00003 2.09381 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10450 A67 2.13486 -0.00000 0.00000 -0.00001 -0.00001 2.13485 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 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0.00000 0.01295 D29 -3.13913 0.00000 0.00000 0.00000 0.00000 -3.13912 D30 0.90147 0.00002 0.00000 0.00004 0.00004 0.90151 D31 3.02207 0.00002 0.00000 0.00004 0.00004 3.02212 D32 -1.14298 0.00002 0.00000 0.00003 0.00003 -1.14294 D33 3.03185 0.00002 0.00000 0.00004 0.00004 3.03189 D34 -1.13073 0.00002 0.00000 0.00004 0.00004 -1.13069 D35 0.98740 0.00002 0.00000 0.00003 0.00003 0.98744 D36 -1.15691 0.00002 0.00000 0.00004 0.00004 -1.15688 D37 0.96369 0.00002 0.00000 0.00004 0.00004 0.96373 D38 3.08182 0.00002 0.00000 0.00003 0.00003 3.08186 D39 -1.01844 0.00000 0.00000 0.00000 0.00000 -1.01843 D40 1.10919 0.00000 0.00000 0.00000 0.00000 1.10919 D41 -3.10800 0.00000 0.00000 0.00001 0.00001 -3.10799 D42 -3.13510 0.00000 0.00000 0.00000 0.00000 -3.13510 D43 -1.00748 0.00000 0.00000 0.00000 0.00000 -1.00748 D44 1.05852 0.00000 0.00000 0.00001 0.00001 1.05853 D45 1.04315 0.00000 0.00000 0.00000 0.00000 1.04316 D46 -3.11240 0.00000 0.00000 0.00000 0.00000 -3.11240 D47 -1.04640 0.00000 0.00000 0.00001 0.00001 -1.04640 D48 -0.03527 0.00001 0.00000 0.00002 0.00002 -0.03526 D49 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D50 2.04094 0.00001 0.00000 0.00002 0.00002 2.04095 D51 -1.06408 0.00000 0.00000 0.00000 0.00000 -1.06408 D52 -2.13156 0.00001 0.00000 0.00001 0.00001 -2.13155 D53 1.04660 -0.00000 0.00000 -0.00000 -0.00000 1.04660 D54 0.99864 -0.00000 0.00000 -0.00001 -0.00001 0.99864 D55 3.09759 -0.00000 0.00000 -0.00001 -0.00001 3.09759 D56 -1.08872 -0.00000 0.00000 -0.00000 -0.00000 -1.08873 D57 -1.13542 -0.00001 0.00000 -0.00001 -0.00001 -1.13543 D58 0.96353 -0.00001 0.00000 -0.00001 -0.00001 0.96352 D59 3.06040 -0.00001 0.00000 -0.00001 -0.00001 3.06039 D60 3.07541 -0.00001 0.00000 -0.00001 -0.00001 3.07540 D61 -1.10882 -0.00001 0.00000 -0.00001 -0.00001 -1.10883 D62 0.98804 -0.00001 0.00000 -0.00001 -0.00001 0.98803 D63 2.35404 0.00001 0.00000 0.00002 0.00002 2.35406 D64 -0.79636 0.00000 0.00000 0.00001 0.00001 -0.79635 D65 -1.78804 0.00001 0.00000 0.00002 0.00002 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-0.00002 0.02131 D103 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D104 3.12821 -0.00000 0.00000 -0.00000 -0.00000 3.12821 D105 -0.02645 0.00001 0.00000 0.00001 0.00001 -0.02644 D106 3.10531 0.00001 0.00000 0.00002 0.00002 3.10532 D107 -3.13269 0.00000 0.00000 0.00000 0.00000 -3.13269 D108 -0.00093 0.00000 0.00000 0.00001 0.00001 -0.00092 D109 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D110 0.00238 0.00000 0.00000 0.00000 0.00000 0.00238 D111 0.01284 0.00000 0.00000 0.00000 0.00000 0.01284 D112 -3.12682 0.00000 0.00000 0.00000 0.00000 -3.12682 D113 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D114 -0.00177 0.00000 0.00000 0.00001 0.00001 -0.00176 D115 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13788 0.00000 0.00000 0.00001 0.00001 3.13789 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D119 -3.13984 -0.00000 0.00000 -0.00001 -0.00001 -3.13984 D120 0.00182 -0.00000 0.00000 -0.00001 -0.00001 0.00181 D121 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D122 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D123 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D124 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032684 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.641618D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012079 7.923194 6.659456 2 9 0 -2.051264 10.791490 2.834709 3 9 0 2.376249 9.529396 -0.064924 4 8 0 1.080521 8.396851 4.427444 5 7 0 1.116886 11.146256 5.107016 6 7 0 2.111190 10.852333 5.988468 7 7 0 2.785482 12.454234 4.522766 8 7 0 -0.511726 7.354533 6.481736 9 7 0 3.780293 4.329369 12.020889 10 6 0 3.081346 11.664829 5.595850 11 6 0 1.545412 12.094164 4.239931 12 6 0 -0.120845 10.396009 5.121440 13 6 0 -0.070086 9.166076 4.161580 14 6 0 -1.365140 8.292137 4.345841 15 6 0 -1.340058 7.063446 3.416802 16 6 0 -1.495751 7.843636 5.779336 17 6 0 -2.217351 7.248003 8.039784 18 6 0 -0.890695 7.016732 7.770399 19 6 0 3.002053 4.784070 11.311094 20 6 0 0.108368 6.452812 8.693276 21 6 0 -0.128408 6.388421 10.077380 22 6 0 0.813558 5.841188 10.937109 23 6 0 2.027321 5.349176 10.426690 24 6 0 2.278490 5.418648 9.046492 25 6 0 1.327855 5.964668 8.193853 26 6 0 0.043889 9.656995 2.718859 27 6 0 1.171472 9.351943 1.950794 28 6 0 1.279031 9.838963 0.653801 29 6 0 0.298811 10.634293 0.072591 30 6 0 -0.831013 10.947028 0.827965 31 6 0 -0.935466 10.456748 2.121767 32 1 0 4.034608 11.694537 6.105017 33 1 0 0.927497 12.477249 3.440257 34 1 0 0.969322 8.014560 5.317647 35 1 0 -2.229443 8.912980 4.097904 36 1 0 -2.763448 7.040624 8.947932 37 1 0 -1.048719 6.787141 10.491180 38 1 0 0.623505 5.798745 12.004030 39 1 0 3.216059 5.042544 8.651803 40 1 0 1.520140 6.012606 7.128604 41 1 0 1.961495 8.746818 2.374134 42 1 0 0.424932 10.995632 -0.941222 43 1 0 -1.630259 11.562887 0.431833 44 1 0 -0.946964 11.054379 4.848261 45 1 0 -0.263186 10.057318 6.147911 46 1 0 -0.443281 6.472235 3.611756 47 1 0 -2.221345 6.438048 3.582525 48 1 0 -1.328623 7.377067 2.370191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876369 0.000000 3 F 8.765344 5.440921 0.000000 4 O 4.685681 4.251961 4.810711 0.000000 5 N 5.463199 3.914896 5.563200 2.832378 0.000000 6 N 5.939525 5.222635 6.201933 3.086822 1.360878 7 N 7.662081 5.385941 5.456101 4.402083 2.199175 8 N 2.570355 5.242485 7.478582 2.800320 4.349642 9 N 9.369997 12.655116 13.231723 9.027380 10.068034 10 C 7.229171 5.893242 6.091108 4.006014 2.089732 11 C 6.634893 4.075253 5.079380 3.731140 1.354253 12 C 4.103600 3.018619 5.821071 2.433422 1.447431 13 C 4.054561 2.885762 4.896927 1.409357 2.494768 14 C 2.863799 3.000175 5.914698 2.449262 3.858216 15 C 3.748283 3.839655 5.658115 2.942545 5.055960 16 C 1.755047 4.203482 7.210378 2.961560 4.264408 17 C 1.729965 6.298944 9.591257 5.024422 5.908861 18 C 2.560495 6.321135 8.853174 4.118953 5.308196 19 C 8.225668 11.553104 12.341942 8.008065 9.084154 20 C 4.004451 7.603350 9.555873 4.787660 5.992227 21 C 4.727926 8.691413 10.908957 6.116950 6.992300 22 C 6.104798 9.917741 11.708528 6.998459 7.888329 23 C 6.798027 10.192733 11.299113 6.795271 7.920477 24 C 6.321456 9.284419 9.996284 5.624982 7.047998 25 C 5.002521 7.964739 9.056147 4.490270 6.035057 26 C 5.279518 2.385407 3.633955 2.362590 3.012061 27 C 6.458709 3.638630 2.355015 2.655987 3.631016 28 C 7.625725 4.093230 1.347696 4.044684 4.643967 29 C 7.854861 3.629994 2.357001 4.958019 5.126089 30 C 6.921482 2.353768 3.618488 4.807662 4.705771 31 C 5.596592 1.365775 4.075421 3.691006 3.687720 32 H 8.011630 6.967657 6.745825 4.734512 3.132047 33 H 6.828097 3.475843 4.803645 4.200904 2.141377 34 H 4.202422 4.795859 5.765956 0.975179 3.142238 35 H 2.855477 2.270729 6.238710 3.366132 4.147739 36 H 2.465333 7.207475 10.669679 6.086893 6.831240 37 H 4.452809 8.698360 11.431610 6.625235 7.258164 38 H 6.804059 10.777677 12.753412 8.022697 8.741172 39 H 7.145439 9.727983 9.839637 5.801475 7.363922 40 H 4.940795 7.350523 8.052800 3.629622 5.532069 41 H 6.616553 4.527145 2.594890 2.261564 3.733538 42 H 8.889501 4.520052 2.593334 6.000503 6.089554 43 H 7.344392 2.558537 4.520393 5.773822 5.438540 44 H 4.165266 2.311489 6.124435 3.369011 2.082035 45 H 3.517468 3.835823 6.770867 2.742755 2.042998 46 H 4.241754 4.673903 5.551033 2.586787 5.149407 47 H 3.506911 4.420477 6.633114 3.931046 5.969513 48 H 4.640051 3.520834 4.928325 3.328097 5.260942 6 7 8 9 10 6 N 0.000000 7 N 2.273552 0.000000 8 N 4.399728 6.380917 0.000000 9 N 9.040192 11.100673 7.632513 0.000000 10 C 1.324953 1.364627 5.680986 9.776432 0.000000 11 C 2.218024 1.321900 5.632193 11.217399 2.093307 12 C 2.437612 3.611294 3.354663 9.981252 3.476924 13 C 3.307409 4.369979 2.976551 9.999395 4.269944 14 C 4.619275 5.880648 2.483841 10.054122 5.719162 15 C 5.734130 6.877778 3.188210 10.378993 6.743129 16 C 4.701703 6.416038 1.304183 8.896274 5.965316 17 C 5.994611 8.031351 2.312579 7.767841 7.318289 18 C 5.186369 7.323102 1.385056 6.863434 6.489266 19 C 8.120825 10.244985 6.502048 1.147266 8.945119 20 C 5.539230 7.783133 2.467494 5.391202 6.752612 21 C 6.454572 8.725742 3.742854 4.826476 7.630669 22 C 7.161318 9.421500 4.888450 3.501670 8.221113 23 C 7.070331 9.268926 5.102047 2.579610 8.020939 24 C 6.237341 8.379774 4.255694 3.505564 7.180966 25 C 5.419096 7.597106 2.871781 4.830618 6.505089 26 C 4.048816 4.312187 4.446266 11.352184 4.640541 27 C 4.408748 4.341000 5.229937 11.551581 4.720540 28 C 5.493458 4.906926 6.583618 12.877213 5.568301 29 C 6.191111 5.412926 7.245062 13.951150 6.269839 30 C 5.941071 5.385374 6.706198 13.796344 6.209228 31 C 4.938621 4.858003 5.367739 12.560883 5.446419 32 H 2.102957 2.154292 6.296563 9.450287 1.081130 33 H 3.245745 2.150457 6.128962 12.171838 3.153676 34 H 3.131585 4.862200 1.996056 8.149579 4.226406 35 H 5.116289 6.153898 3.325953 10.949891 6.166116 36 H 6.859275 8.926360 3.354239 7.721044 8.171985 37 H 6.839973 9.079594 4.084843 5.630277 8.050685 38 H 7.996183 10.243973 5.848500 3.482048 9.028659 39 H 6.485965 8.495146 4.893963 3.489658 7.294632 40 H 5.007215 7.063006 2.519461 5.645886 6.060884 41 H 4.185572 4.363543 4.992762 10.764839 4.488686 42 H 7.133345 6.128203 8.320771 14.957066 7.087854 43 H 6.736432 6.085145 7.454038 14.693675 6.991186 44 H 3.270046 3.999587 4.067743 10.909597 4.142321 45 H 2.509009 4.204840 2.734641 9.146092 3.751633 46 H 5.599941 6.858510 3.003318 9.651112 6.581995 47 H 6.636666 7.883329 3.488290 10.567505 7.713057 48 H 6.082904 6.880194 4.191972 11.336907 6.945330 11 12 13 14 15 11 C 0.000000 12 C 2.537164 0.000000 13 C 3.345097 1.560975 0.000000 14 C 4.789357 2.564391 1.573177 0.000000 15 C 5.857611 3.936781 2.566822 1.540592 0.000000 16 C 5.448433 2.972843 2.529526 1.507688 2.492891 17 C 7.216823 4.777238 4.830137 3.932137 4.709105 18 C 6.646738 4.362242 4.279796 3.685017 4.376976 19 C 10.274270 8.919538 8.930597 8.938325 9.293510 20 C 7.329544 5.325350 5.284876 4.945152 5.505632 21 C 8.332645 6.373551 6.535706 6.164753 6.803459 22 C 9.191709 7.445905 7.598915 7.361976 7.917512 23 C 9.165319 7.630912 7.630167 7.559533 7.963447 24 C 8.258507 6.777681 6.589491 6.605233 6.891492 25 C 7.297365 5.583478 5.335023 5.241805 5.580796 26 C 3.241608 2.519062 1.528213 2.548582 3.021412 27 C 3.591624 3.579547 2.542359 3.646072 3.700565 28 C 4.244670 4.714844 3.818037 4.797444 4.711400 29 C 4.588241 5.071860 4.360226 5.149281 5.159514 30 C 4.313332 4.386558 3.855359 4.439504 4.695041 31 C 3.650000 3.108912 2.564284 3.133156 3.654492 32 H 3.135975 4.463338 5.197940 6.620295 7.586866 33 H 1.080765 2.873492 3.532612 4.857101 5.869550 34 H 4.258700 2.626454 1.934645 2.543849 3.138641 35 H 4.938586 2.773659 2.175071 1.092675 2.162332 36 H 8.140627 5.734457 5.889050 4.969989 5.711389 37 H 8.600705 6.535976 6.832342 6.334851 7.085764 38 H 10.038099 8.310170 8.562944 8.295756 8.899187 39 H 8.484163 7.228969 6.925632 7.077327 7.228243 40 H 6.732786 5.092716 4.612637 4.611385 4.802341 41 H 3.854743 3.821474 2.738259 3.893695 3.849825 42 H 5.413557 6.116641 5.443428 6.202119 6.129409 43 H 4.986858 5.062840 4.699985 5.107598 5.407331 44 H 2.768241 1.091123 2.192290 2.838534 4.258068 45 H 3.325680 1.090236 2.185661 2.752749 4.193076 46 H 5.996298 4.216528 2.774592 2.168121 1.091672 47 H 6.827320 4.737701 3.522124 2.180226 1.093277 48 H 5.831553 4.259356 2.827285 2.177586 1.092650 16 17 18 19 20 16 C 0.000000 17 C 2.446449 0.000000 18 C 2.239239 1.373343 0.000000 19 C 7.758320 6.634351 5.716187 0.000000 20 C 3.605361 2.543295 1.472357 4.243947 0.000000 21 C 4.739246 3.042098 2.509585 3.727704 1.405686 22 C 5.995442 4.422672 3.783443 2.459039 2.430261 23 C 6.342891 5.226864 4.283859 1.432347 2.811605 24 C 5.549754 4.957075 3.771740 2.460621 2.429751 25 C 4.163311 3.773483 2.491609 3.730140 1.405296 26 C 3.876246 6.263282 5.776027 10.311287 6.779720 27 C 4.903754 7.279182 6.601026 10.575052 7.415943 28 C 6.160508 8.572661 7.957302 11.920513 8.801683 29 C 6.601148 9.015220 8.588243 12.955175 9.583175 30 C 5.881241 8.222838 7.977981 12.750312 9.107334 31 C 4.529910 6.852897 6.613831 11.494654 7.765682 32 H 6.746879 7.912141 6.993852 8.713436 7.042026 33 H 5.728332 7.641383 7.202304 11.199949 8.034863 34 H 2.513754 4.260578 3.235941 7.105594 3.817744 35 H 2.123444 4.279102 4.344562 9.820721 5.712725 36 H 3.505978 1.079796 2.212320 6.627034 2.942397 37 H 4.849484 2.754530 2.735020 4.592745 2.164044 38 H 6.886191 5.087834 4.658318 2.677165 3.413834 39 H 6.188566 5.895810 4.641091 2.680379 3.412964 40 H 3.777406 4.040458 2.689293 4.604192 2.152923 41 H 4.935959 7.197833 6.344120 9.831347 6.973385 42 H 7.667464 10.083891 9.667205 13.976563 10.656499 43 H 6.515114 8.766061 8.664239 13.629710 9.868492 44 H 3.387762 5.127201 4.984440 9.832584 6.088701 45 H 2.560362 3.910269 3.503056 8.070154 4.428250 46 H 2.772515 4.832864 4.217934 8.602327 5.111412 47 H 2.707055 4.530254 4.432132 9.473664 5.616720 48 H 3.444981 5.740277 5.429905 10.267334 6.549854 21 22 23 24 25 21 C 0.000000 22 C 1.387768 0.000000 23 C 2.418516 1.405641 0.000000 24 C 2.792194 2.428786 1.404585 0.000000 25 C 2.418252 2.793780 2.419431 1.388827 0.000000 26 C 8.053638 9.093537 9.049970 7.937000 6.727362 27 C 8.747202 9.654396 9.412515 8.188115 7.104496 28 C 10.133654 11.042884 10.780885 9.538100 8.477318 29 C 10.876844 11.885982 11.752768 10.566597 9.424394 30 C 10.335677 11.444170 11.473515 10.381531 9.151007 31 C 8.971867 10.103105 10.190051 9.146791 7.884898 32 H 7.827211 8.245361 7.935343 7.150035 6.672416 33 H 9.068636 10.012646 10.041378 9.114762 8.072835 34 H 5.148241 6.027119 5.858835 4.728315 3.550093 35 H 6.822160 8.091384 8.418686 7.551181 6.174439 36 H 2.940146 4.265026 5.291427 5.297326 4.297101 37 H 1.084980 2.135827 3.396164 3.876883 3.406212 38 H 2.150598 1.084546 2.158892 3.410349 3.878284 39 H 3.876740 3.410641 2.158088 1.084560 2.150662 40 H 3.399150 3.877287 3.402167 2.146200 1.083524 41 H 8.322843 9.115096 8.740249 7.463079 6.481587 42 H 11.955842 12.954307 12.793730 11.588479 10.467829 43 H 11.048404 12.209460 12.324174 11.280175 10.016958 44 H 7.055839 8.206757 8.515549 7.732409 6.501764 45 H 5.377704 6.470823 6.761729 6.031513 4.844282 46 H 6.473828 7.459132 7.335424 6.168827 4.938638 47 H 6.823927 7.978520 8.128923 7.151407 5.838257 48 H 7.862487 8.963256 8.960016 7.837070 6.554905 26 27 28 29 30 26 C 0.000000 27 C 1.398007 0.000000 28 C 2.413121 1.389585 0.000000 29 C 2.832460 2.435899 1.389671 0.000000 30 C 2.450535 2.795530 2.389650 1.394595 0.000000 31 C 1.398306 2.385165 2.727742 2.398767 1.387519 32 H 5.616358 5.562631 6.383738 7.174291 7.216669 33 H 3.042205 3.470672 3.853371 3.890103 3.501143 34 H 3.210564 3.628383 5.017552 5.901118 5.656662 35 H 2.761043 4.045861 5.002867 5.055505 4.097006 36 H 7.316276 8.353786 9.641833 10.053038 9.215648 37 H 8.356963 9.189432 10.559643 11.187646 10.522822 38 H 10.071566 10.676752 12.065685 12.878166 12.390515 39 H 8.158165 8.225253 9.525007 10.648046 10.604442 40 H 5.908193 6.171099 7.524773 8.522849 8.341133 41 H 2.150458 1.081448 2.148973 3.409425 3.876811 42 H 3.915780 3.409221 2.147433 1.083647 2.170203 43 H 3.415507 3.878816 3.388975 2.170864 1.083973 44 H 2.732916 3.972579 4.901611 4.953327 4.023401 45 H 3.465971 4.491280 5.710635 6.128478 5.423637 46 H 3.343247 3.695801 4.801116 5.513540 5.284279 47 H 4.029743 4.760729 5.691773 6.023230 5.463656 48 H 2.683921 3.213488 3.975775 4.305465 3.920549 31 32 33 34 35 31 C 0.000000 32 H 6.488453 0.000000 33 H 3.048191 4.167460 0.000000 34 H 4.450410 4.853675 4.841687 0.000000 35 H 2.821828 7.141701 4.806535 3.539354 0.000000 36 H 7.849073 8.715196 8.574057 5.297273 5.226247 37 H 9.139252 8.316320 9.273526 5.687222 6.840123 38 H 11.035692 9.010790 10.864301 7.052456 8.963515 39 H 9.444054 7.169739 9.363363 4.999730 8.085281 40 H 7.130836 6.297191 7.466373 2.755138 5.626427 41 H 3.373416 5.187131 4.015206 3.191375 4.534639 42 H 3.394552 7.947811 4.652431 6.953891 6.064316 43 H 2.135921 8.018295 4.053244 6.574164 4.563015 44 H 2.791248 5.177383 2.742379 3.623945 2.606411 45 H 4.101383 4.599277 3.821672 2.526119 3.062386 46 H 4.282366 7.317122 6.161869 2.698940 3.063323 47 H 4.465116 8.551643 6.812297 3.959343 2.528037 48 H 3.114599 7.832862 5.678642 3.791365 2.481027 36 37 38 39 40 36 H 0.000000 37 H 2.320811 0.000000 38 H 4.727944 2.462108 0.000000 39 H 6.311460 4.961377 4.304718 0.000000 40 H 4.766121 4.301844 4.961800 2.477357 0.000000 41 H 8.273512 8.876270 10.159539 7.396263 5.502335 42 H 11.117699 12.271221 13.950864 11.629952 9.547362 43 H 9.708704 11.150624 13.123282 11.557231 9.250804 44 H 6.018068 7.075465 9.016267 8.242564 6.058551 45 H 4.815795 5.493188 7.294916 6.597165 4.527881 46 H 5.846453 6.913190 8.486570 6.390373 4.053949 47 H 5.426284 7.016155 8.911993 7.563754 5.172465 48 H 6.740816 8.147198 9.955539 8.097086 5.711366 41 42 43 44 45 41 H 0.000000 42 H 4.290662 0.000000 43 H 4.960189 2.535915 0.000000 44 H 4.461533 5.950098 4.497812 0.000000 45 H 4.572527 7.183992 6.067057 1.775041 0.000000 46 H 3.533891 6.476460 6.118462 4.772702 4.395150 47 H 4.928162 6.945405 6.044852 4.953448 4.849197 48 H 3.563863 5.209072 4.622695 4.450744 4.752902 46 47 48 46 H 0.000000 47 H 1.778633 0.000000 48 H 1.773143 1.774391 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320858 0.0727655 0.0651024 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8814460163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8228025798 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000562 0.000229 -0.000347 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120147 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003189 -0.000000450 -0.000023965 2 9 0.000003348 0.000004342 -0.000002062 3 9 0.000005690 -0.000000048 -0.000003101 4 8 0.000012519 0.000029936 0.000022163 5 7 -0.000021038 0.000043057 0.000014201 6 7 0.000009941 -0.000014394 -0.000020823 7 7 0.000005763 0.000000812 -0.000001910 8 7 -0.000006574 0.000001260 0.000000809 9 7 0.027139360 -0.015852499 0.024749361 10 6 -0.000001441 -0.000001410 -0.000002457 11 6 -0.000002555 -0.000004030 0.000001862 12 6 0.000002568 -0.000013181 -0.000011095 13 6 -0.000000836 -0.000034706 0.000000903 14 6 -0.000012936 0.000000329 -0.000002307 15 6 -0.000002995 0.000003093 -0.000002031 16 6 -0.000023252 0.000018135 0.000002504 17 6 0.000024255 -0.000010743 -0.000006802 18 6 -0.000036786 0.000007218 -0.000006348 19 6 -0.026549003 0.015512164 -0.024211972 20 6 0.000077162 -0.000037617 0.000069730 21 6 -0.000063201 0.000035479 -0.000128715 22 6 0.000402843 -0.000165102 -0.000155754 23 6 -0.000765339 0.000443600 -0.000701616 24 6 -0.000075482 -0.000031860 0.000459694 25 6 -0.000113465 0.000077542 -0.000038541 26 6 0.000024916 0.000013505 0.000007873 27 6 -0.000006612 -0.000010055 -0.000005141 28 6 -0.000006280 -0.000001045 0.000002213 29 6 0.000005822 0.000007582 0.000002967 30 6 -0.000003661 -0.000005703 -0.000002341 31 6 0.000000065 0.000001815 0.000001830 32 1 -0.000000536 0.000001023 0.000000816 33 1 -0.000003132 0.000005317 0.000005052 34 1 -0.000020707 -0.000032866 -0.000003550 35 1 0.000009319 0.000007896 -0.000008048 36 1 0.000005026 0.000011624 0.000001422 37 1 -0.000012353 0.000000475 -0.000010849 38 1 -0.000008170 0.000001124 0.000017836 39 1 0.000015375 -0.000003780 -0.000010536 40 1 -0.000012437 0.000001498 -0.000005649 41 1 0.000002464 0.000004982 0.000003319 42 1 -0.000002802 -0.000005709 -0.000002697 43 1 0.000000688 0.000000914 0.000000138 44 1 -0.000013236 -0.000016587 0.000000570 45 1 0.000018273 0.000008361 0.000004551 46 1 0.000004144 0.000003464 -0.000004605 47 1 0.000004634 -0.000003384 0.000006123 48 1 -0.000006161 -0.000001376 -0.000003023 ------------------------------------------------------------------- Cartesian Forces: Max 0.027139360 RMS 0.004665067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004798 RMS 0.002481829 Search for a local minimum. Step number 158 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312003 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31656 -0.00002 0.00000 -0.00002 -0.00002 3.31654 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58094 -0.00000 0.00000 -0.00000 -0.00000 2.58094 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66330 -0.00000 0.00000 -0.00000 -0.00000 2.66330 R6 1.84282 0.00001 0.00000 0.00001 0.00001 1.84284 R7 2.57169 -0.00000 0.00000 -0.00000 -0.00000 2.57168 R8 2.55917 -0.00000 0.00000 -0.00000 -0.00000 2.55917 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50380 0.00000 0.00000 0.00000 0.00000 2.50380 R11 2.57877 -0.00000 0.00000 -0.00000 -0.00000 2.57877 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94982 -0.00000 0.00000 -0.00000 -0.00000 2.94981 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97287 -0.00000 0.00000 -0.00001 -0.00001 2.97287 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91130 -0.00000 0.00000 -0.00000 -0.00000 2.91130 R24 2.84912 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59522 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78235 0.00005 0.00000 0.00007 0.00007 2.78242 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65636 -0.00012 0.00000 -0.00014 -0.00014 2.65622 R34 2.65562 -0.00011 0.00000 -0.00014 -0.00014 2.65548 R35 2.62250 0.00012 0.00000 0.00015 0.00015 2.62265 R36 2.05032 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65428 -0.00034 0.00000 -0.00043 -0.00043 2.65385 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04756 0.00000 0.00000 0.00000 0.00000 2.04757 R43 2.64185 -0.00000 0.00000 -0.00000 -0.00000 2.64185 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86824 -0.00001 0.00000 -0.00001 -0.00001 1.86823 A3 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A4 2.10178 0.00001 0.00000 0.00001 0.00001 2.10178 A5 2.26500 -0.00000 0.00000 -0.00000 -0.00000 2.26499 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A8 1.96721 0.00001 0.00000 0.00002 0.00002 1.96723 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14792 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14234 A14 2.21194 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90942 -0.00000 0.00000 -0.00000 -0.00000 1.90941 A17 1.85673 0.00000 0.00000 0.00000 0.00000 1.85673 A18 1.92420 -0.00000 0.00000 -0.00000 -0.00000 1.92420 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.90109 0.00000 0.00000 0.00000 0.00000 1.90109 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.92493 -0.00000 0.00000 -0.00000 -0.00000 1.92492 A23 1.86767 0.00000 0.00000 0.00000 0.00000 1.86767 A24 1.91657 -0.00000 0.00000 -0.00000 -0.00000 1.91657 A25 1.90691 -0.00000 0.00000 -0.00000 -0.00000 1.90691 A26 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A27 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A28 1.92616 -0.00001 0.00000 -0.00001 -0.00001 1.92615 A29 1.88487 0.00000 0.00000 0.00000 0.00000 1.88487 A30 1.91508 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90625 -0.00000 0.00000 -0.00000 -0.00000 1.90625 A32 1.89256 0.00000 0.00000 0.00000 0.00000 1.89256 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A37 1.89432 -0.00000 0.00000 -0.00000 -0.00000 1.89432 A38 1.89423 0.00000 0.00000 0.00000 0.00000 1.89423 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98101 A40 2.13905 0.00001 0.00000 0.00001 0.00001 2.13906 A41 2.16309 -0.00001 0.00000 -0.00001 -0.00001 2.16309 A42 1.93156 0.00001 0.00000 0.00002 0.00002 1.93158 A43 2.11027 -0.00001 0.00000 -0.00001 -0.00001 2.11026 A44 2.24104 -0.00001 0.00000 -0.00001 -0.00001 2.24103 A45 1.98859 -0.00002 0.00000 -0.00002 -0.00002 1.98857 A46 2.08396 0.00001 0.00000 0.00001 0.00001 2.08397 A47 2.21059 0.00001 0.00000 0.00001 0.00001 2.21060 A48 2.11815 0.00003 0.00000 0.00004 0.00004 2.11819 A49 2.09337 0.00004 0.00000 0.00005 0.00005 2.09342 A50 2.07167 -0.00007 0.00000 -0.00009 -0.00009 2.07157 A51 2.11032 -0.00002 0.00000 -0.00003 -0.00003 2.11029 A52 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A53 2.07646 0.00003 0.00000 0.00003 0.00003 2.07649 A54 2.09345 0.00007 0.00000 0.00009 0.00009 2.09353 A55 2.10125 -0.00004 0.00000 -0.00005 -0.00005 2.10120 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09966 0.00001 0.00000 0.00001 0.00001 2.09967 A59 2.08738 -0.00002 0.00000 -0.00002 -0.00002 2.08736 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09484 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09976 -0.00004 0.00000 -0.00005 -0.00005 2.09971 A63 2.10874 -0.00002 0.00000 -0.00003 -0.00003 2.10871 A64 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A65 2.09381 0.00002 0.00000 0.00003 0.00003 2.09384 A66 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13485 0.00001 0.00000 0.00001 0.00001 2.13486 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12498 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0.00000 0.00000 0.00000 -3.13912 D30 0.90151 0.00002 0.00000 0.00003 0.00003 0.90154 D31 3.02212 0.00002 0.00000 0.00002 0.00002 3.02214 D32 -1.14294 0.00002 0.00000 0.00003 0.00003 -1.14292 D33 3.03189 0.00002 0.00000 0.00002 0.00002 3.03191 D34 -1.13069 0.00002 0.00000 0.00002 0.00002 -1.13067 D35 0.98744 0.00002 0.00000 0.00002 0.00002 0.98746 D36 -1.15688 0.00002 0.00000 0.00002 0.00002 -1.15685 D37 0.96373 0.00002 0.00000 0.00002 0.00002 0.96375 D38 3.08186 0.00002 0.00000 0.00002 0.00002 3.08188 D39 -1.01843 -0.00000 0.00000 -0.00000 -0.00000 -1.01843 D40 1.10919 -0.00000 0.00000 -0.00000 -0.00000 1.10919 D41 -3.10799 0.00000 0.00000 0.00000 0.00000 -3.10799 D42 -3.13510 0.00000 0.00000 0.00000 0.00000 -3.13510 D43 -1.00748 0.00000 0.00000 0.00000 0.00000 -1.00748 D44 1.05853 0.00000 0.00000 0.00000 0.00000 1.05853 D45 1.04316 0.00000 0.00000 0.00000 0.00000 1.04316 D46 -3.11240 0.00000 0.00000 0.00000 0.00000 -3.11240 D47 -1.04640 0.00000 0.00000 0.00000 0.00000 -1.04640 D48 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D85 0.00658 -0.00000 0.00000 -0.00000 -0.00000 0.00658 D86 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D87 -3.11386 -0.00000 0.00000 -0.00000 -0.00000 -3.11386 D88 0.01761 -0.00000 0.00000 -0.00000 -0.00000 0.01761 D89 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D90 0.00253 -0.00000 0.00000 -0.00000 -0.00000 0.00253 D91 0.00971 -0.00000 0.00000 -0.00000 -0.00000 0.00970 D92 -3.12901 -0.00000 0.00000 -0.00000 -0.00000 -3.12901 D93 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00572 D96 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D97 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D98 -3.13544 0.00000 0.00000 0.00000 0.00000 -3.13543 D99 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D100 0.00414 0.00000 0.00000 0.00000 0.00000 0.00415 D101 -3.10796 -0.00001 0.00000 -0.00001 -0.00001 -3.10797 D102 0.02131 -0.00001 0.00000 -0.00001 -0.00001 0.02130 D103 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D104 3.12821 -0.00000 0.00000 -0.00000 -0.00000 3.12820 D105 -0.02644 0.00001 0.00000 0.00001 0.00001 -0.02643 D106 3.10532 0.00001 0.00000 0.00001 0.00001 3.10533 D107 -3.13269 0.00000 0.00000 0.00000 0.00000 -3.13268 D108 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D109 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D110 0.00238 0.00000 0.00000 0.00000 0.00000 0.00238 D111 0.01284 0.00000 0.00000 0.00000 0.00000 0.01284 D112 -3.12682 0.00000 0.00000 0.00000 0.00000 -3.12682 D113 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D114 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D115 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D119 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D120 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D121 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D122 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D123 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D124 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032637 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.389595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012630 7.923639 6.658842 2 9 0 -2.051317 10.791901 2.834134 3 9 0 2.376347 9.529430 -0.065108 4 8 0 1.080154 8.397018 4.427155 5 7 0 1.116647 11.146444 5.106704 6 7 0 2.110893 10.852458 5.988197 7 7 0 2.785349 12.454336 4.522544 8 7 0 -0.512302 7.354835 6.481309 9 7 0 3.797564 4.318731 12.037502 10 6 0 3.081114 11.664902 5.595634 11 6 0 1.545270 12.094336 4.239649 12 6 0 -0.121128 10.396261 5.121047 13 6 0 -0.070375 9.166324 4.161192 14 6 0 -1.365502 8.292478 4.345347 15 6 0 -1.340430 7.063784 3.416313 16 6 0 -1.496254 7.843996 5.778834 17 6 0 -2.218019 7.248398 8.039231 18 6 0 -0.891365 7.017050 7.769952 19 6 0 3.001440 4.783951 11.311288 20 6 0 0.107630 6.453064 8.692918 21 6 0 -0.129184 6.388644 10.076936 22 6 0 0.812811 5.841313 10.936700 23 6 0 2.026405 5.349330 10.426462 24 6 0 2.277627 5.418802 9.046505 25 6 0 1.327089 5.964884 8.193670 26 6 0 0.043758 9.657235 2.718480 27 6 0 1.171381 9.352091 1.950512 28 6 0 1.279089 9.839089 0.653524 29 6 0 0.298981 10.634488 0.072222 30 6 0 -0.830883 10.947319 0.827497 31 6 0 -0.935484 10.457061 2.121296 32 1 0 4.034353 11.694551 6.104848 33 1 0 0.927413 12.477464 3.439950 34 1 0 0.968833 8.014715 5.317347 35 1 0 -2.229742 8.913378 4.097336 36 1 0 -2.764189 7.041057 8.947341 37 1 0 -1.049501 6.787384 10.490716 38 1 0 0.622699 5.798854 12.003622 39 1 0 3.215229 5.042652 8.651906 40 1 0 1.519500 6.012803 7.128442 41 1 0 1.961322 8.746910 2.373927 42 1 0 0.425214 10.995804 -0.941586 43 1 0 -1.630047 11.563236 0.431290 44 1 0 -0.947191 11.054677 4.847812 45 1 0 -0.263557 10.057577 6.147508 46 1 0 -0.443706 6.472515 3.611338 47 1 0 -2.221770 6.438445 3.581973 48 1 0 -1.328895 7.377398 2.369699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876417 0.000000 3 F 8.765337 5.440923 0.000000 4 O 4.685658 4.251975 4.810707 0.000000 5 N 5.463198 3.914878 5.563201 2.832396 0.000000 6 N 5.939547 5.222621 6.201884 3.086820 1.360876 7 N 7.662084 5.385885 5.456089 4.402115 2.199179 8 N 2.570349 5.242506 7.478551 2.800287 4.349634 9 N 9.397025 12.681219 13.253090 9.051746 10.091628 10 C 7.229189 5.893205 6.091054 4.006027 2.089733 11 C 6.634881 4.075199 5.079406 3.731173 1.354252 12 C 4.103590 3.018631 5.821081 2.433421 1.447435 13 C 4.054551 2.885779 4.896928 1.409356 2.494772 14 C 2.863796 3.000204 5.914693 2.449256 3.858219 15 C 3.748279 3.839681 5.658103 2.942540 5.055963 16 C 1.755036 4.203511 7.210367 2.961545 4.264408 17 C 1.729979 6.298987 9.591226 5.024377 5.908847 18 C 2.560514 6.321177 8.853143 4.118918 5.308191 19 C 8.226294 11.553698 12.342312 8.008549 9.084637 20 C 4.004507 7.603414 9.555842 4.787639 5.992234 21 C 4.727985 8.691459 10.908862 6.116869 6.992280 22 C 6.104928 9.917819 11.708400 6.998377 7.888320 23 C 6.798080 10.192784 11.299059 6.795254 7.920481 24 C 6.321547 9.284584 9.996424 5.625131 7.048106 25 C 5.002557 7.964820 9.056177 4.490310 6.035082 26 C 5.279518 2.385410 3.633960 2.362591 3.012050 27 C 6.458699 3.638629 2.355019 2.655984 3.631011 28 C 7.625722 4.093228 1.347700 4.044681 4.643961 29 C 7.854873 3.629991 2.357003 4.958019 5.126078 30 C 6.921506 2.353764 3.618491 4.807665 4.705755 31 C 5.596614 1.365774 4.075425 3.691011 3.687702 32 H 8.011657 6.967620 6.745745 4.734519 3.132048 33 H 6.828069 3.475769 4.803722 4.200946 2.141375 34 H 4.202374 4.795875 5.765959 0.975187 3.142284 35 H 2.855488 2.270762 6.238710 3.366128 4.147737 36 H 2.465340 7.207518 10.669645 6.086845 6.831221 37 H 4.452887 8.698450 11.431564 6.625188 7.258181 38 H 6.804190 10.777773 12.753302 8.022628 8.741178 39 H 7.145531 9.728147 9.839778 5.801623 7.364020 40 H 4.940852 7.350619 8.052826 3.629663 5.532087 41 H 6.616529 4.527146 2.594894 2.261554 3.733538 42 H 8.889515 4.520049 2.593335 6.000502 6.089547 43 H 7.344426 2.558531 4.520396 5.773826 5.438523 44 H 4.165245 2.311503 6.124464 3.369011 2.082036 45 H 3.517464 3.835852 6.770866 2.742741 2.043005 46 H 4.241746 4.673923 5.551007 2.586778 5.149411 47 H 3.506905 4.420508 6.633104 3.931036 5.969513 48 H 4.640053 3.520856 4.928320 3.328102 5.260948 6 7 8 9 10 6 N 0.000000 7 N 2.273553 0.000000 8 N 4.399736 6.380922 0.000000 9 N 9.062479 11.121476 7.659253 0.000000 10 C 1.324953 1.364626 5.680998 9.796795 0.000000 11 C 2.218019 1.321902 5.632185 11.240078 2.093305 12 C 2.437618 3.611300 3.354638 10.006491 3.476930 13 C 3.307404 4.369983 2.976530 10.024787 4.269941 14 C 4.619283 5.880648 2.483839 10.080534 5.719166 15 C 5.734131 6.877779 3.188214 10.404768 6.743128 16 C 4.701721 6.416044 1.304189 8.923168 5.965332 17 C 5.994619 8.031349 2.312557 7.794637 7.318298 18 C 5.186381 7.323110 1.385058 6.890498 6.489281 19 C 8.121277 10.245415 6.502655 1.173725 8.945531 20 C 5.539246 7.783152 2.467534 5.418231 6.752632 21 C 6.454562 8.725731 3.742839 4.852598 7.630661 22 C 7.161304 9.421484 4.888475 3.526864 8.221093 23 C 7.070343 9.268945 5.102090 2.606643 8.020958 24 C 6.237440 8.379901 4.255838 3.530783 7.181077 25 C 5.419118 7.597149 2.871847 4.856759 6.505122 26 C 4.048784 4.312162 4.446249 11.376944 4.640504 27 C 4.408705 4.340986 5.229908 11.574926 4.720497 28 C 5.493410 4.906899 6.583592 12.900079 5.568244 29 C 6.191066 5.412877 7.245047 13.974863 6.269777 30 C 5.941033 5.385314 6.706193 13.821176 6.209169 31 C 4.938590 4.857952 5.367737 12.586182 5.446372 32 H 2.102957 2.154291 6.296580 9.468642 1.081130 33 H 3.245740 2.150458 6.128945 12.195105 3.153673 34 H 3.131633 4.862270 1.995998 8.174503 4.226470 35 H 5.116297 6.153886 3.325956 10.976586 6.166115 36 H 6.859280 8.926353 3.354216 7.747048 8.171992 37 H 6.839999 9.079619 4.084841 5.655160 8.050713 38 H 7.996185 10.243974 5.848525 3.503096 9.028656 39 H 6.486043 8.495262 4.894096 3.510760 7.294723 40 H 5.007211 7.063032 2.519535 5.670831 6.060888 41 H 4.185529 4.363551 4.992722 10.787271 4.488653 42 H 7.133299 6.128154 8.320755 14.980413 7.087788 43 H 6.736398 6.085075 7.454041 14.718898 6.991125 44 H 3.270053 3.999587 4.067711 10.935141 4.142325 45 H 2.509029 4.204853 2.734613 9.171646 3.751651 46 H 5.599941 6.858518 3.003320 9.676125 6.581996 47 H 6.636670 7.883328 3.488295 10.593467 7.713058 48 H 6.082903 6.880192 4.191977 11.362325 6.945324 11 12 13 14 15 11 C 0.000000 12 C 2.537165 0.000000 13 C 3.345103 1.560975 0.000000 14 C 4.789351 2.564387 1.573174 0.000000 15 C 5.857610 3.936777 2.566819 1.540591 0.000000 16 C 5.448426 2.972829 2.529516 1.507687 2.492894 17 C 7.216805 4.777215 4.830114 3.932132 4.709099 18 C 6.646732 4.362227 4.279783 3.685029 4.376987 19 C 10.274737 8.920063 8.931131 8.938919 9.294089 20 C 7.329554 5.325354 5.284884 4.945193 5.505672 21 C 8.332625 6.373531 6.535671 6.164754 6.803443 22 C 9.191696 7.445912 7.598896 7.362011 7.917519 23 C 9.165328 7.630913 7.630172 7.559571 7.963487 24 C 8.258629 6.777783 6.589637 6.605399 6.891688 25 C 7.297401 5.583498 5.335073 5.241883 5.580895 26 C 3.241597 2.519062 1.528215 2.548582 3.021413 27 C 3.591636 3.579548 2.542356 3.646065 3.700556 28 C 4.244678 4.714851 3.818037 4.797440 4.711390 29 C 4.588228 5.071871 4.360230 5.149283 5.159509 30 C 4.313297 4.386570 3.855366 4.439512 4.695045 31 C 3.649963 3.108919 2.564292 3.133168 3.654501 32 H 3.135973 4.463345 5.197934 6.620300 7.586864 33 H 1.080765 2.873488 3.532622 4.857089 5.869548 34 H 4.258758 2.626463 1.934644 2.543827 3.138613 35 H 4.938568 2.773657 2.175069 1.092674 2.162329 36 H 8.140603 5.734429 5.889025 4.969983 5.711382 37 H 8.600721 6.535993 6.832343 6.334881 7.085776 38 H 10.038102 8.310190 8.562938 8.295799 8.899203 39 H 8.484281 7.229064 6.925776 7.077494 7.228447 40 H 6.732817 5.092740 4.612696 4.611483 4.802465 41 H 3.854773 3.821469 2.738250 3.893682 3.849811 42 H 5.413547 6.116655 5.443432 6.202120 6.129401 43 H 4.986813 5.062854 4.699993 5.107610 5.407338 44 H 2.768233 1.091123 2.192289 2.838521 4.258057 45 H 3.325682 1.090235 2.185658 2.752751 4.193075 46 H 5.996305 4.216522 2.774585 2.168120 1.091672 47 H 6.827315 4.737695 3.522119 2.180223 1.093277 48 H 5.831555 4.259360 2.827292 2.177589 1.092651 16 17 18 19 20 16 C 0.000000 17 C 2.446441 0.000000 18 C 2.239258 1.373334 0.000000 19 C 7.758941 6.634954 5.716793 0.000000 20 C 3.605415 2.543326 1.472392 4.244518 0.000000 21 C 4.739263 3.042146 2.509580 3.728199 1.405609 22 C 5.995507 4.422799 3.783500 2.459355 2.430242 23 C 6.342943 5.226899 4.283891 1.432921 2.811601 24 C 5.549902 4.957101 3.771802 2.460931 2.429734 25 C 4.163383 3.773467 2.491612 3.730629 1.405222 26 C 3.876241 6.263268 5.776019 10.311795 6.779728 27 C 4.903742 7.279152 6.601001 10.575497 7.415926 28 C 6.160498 8.572638 7.957281 11.920941 8.801667 29 C 6.601147 9.015216 8.588237 12.955642 9.583179 30 C 5.881248 8.222850 7.977992 12.750830 9.107359 31 C 4.529919 6.852909 6.613844 11.495194 7.765713 32 H 6.746901 7.912160 6.993874 8.713800 7.042048 33 H 5.728313 7.641352 7.202290 11.200432 8.034868 34 H 2.513716 4.260507 3.235883 7.106099 3.817709 35 H 2.123446 4.279116 4.344585 9.821330 5.712778 36 H 3.505967 1.079794 2.212304 6.627612 2.942415 37 H 4.849520 2.754586 2.735015 4.593169 2.163977 38 H 6.886258 5.087952 4.658364 2.677268 3.413802 39 H 6.188711 5.895835 4.641143 2.680474 3.412934 40 H 3.777497 4.040456 2.689297 4.604608 2.152857 41 H 4.935937 7.197784 6.344077 9.831749 6.973346 42 H 7.667463 10.083888 9.667200 13.977016 10.656501 43 H 6.515127 8.766088 8.664261 13.630250 9.868530 44 H 3.387735 5.127174 4.984420 9.833118 6.088705 45 H 2.560352 3.910246 3.503037 8.070685 4.428251 46 H 2.772519 4.832848 4.217937 8.602878 5.111439 47 H 2.707055 4.530252 4.432148 9.474259 5.616768 48 H 3.444986 5.740276 5.429918 10.267900 6.549893 21 22 23 24 25 21 C 0.000000 22 C 1.387847 0.000000 23 C 2.418451 1.405418 0.000000 24 C 2.791974 2.428381 1.404358 0.000000 25 C 2.418056 2.793558 2.419361 1.388904 0.000000 26 C 8.053601 9.093506 9.049969 7.937153 6.727415 27 C 8.747129 9.654311 9.412486 8.188263 7.104537 28 C 10.133584 11.042796 10.780851 9.538247 8.477357 29 C 10.876802 11.885935 11.752752 10.566749 9.424444 30 C 10.335668 11.444170 11.473522 10.381687 9.151066 31 C 8.971865 10.103120 10.190068 9.146948 7.884962 32 H 7.827207 8.245333 7.935366 7.150137 6.672446 33 H 9.068611 10.012636 10.041385 9.114891 8.072874 34 H 5.148149 6.027035 5.858822 4.728459 3.550125 35 H 6.822188 8.091454 8.418733 7.551338 6.174514 36 H 2.940217 4.265192 5.291458 5.297305 4.297059 37 H 1.084984 2.135921 3.396075 3.876666 3.406039 38 H 2.150650 1.084559 2.158679 3.409951 3.878075 39 H 3.876533 3.410243 2.157870 1.084572 2.150713 40 H 3.398976 3.877067 3.402071 2.146290 1.083527 41 H 8.322739 9.114968 8.740200 7.463220 6.481615 42 H 11.955798 12.954254 12.793709 11.588630 10.467877 43 H 11.048416 12.209488 12.324193 11.280333 10.017023 44 H 7.055831 8.206786 8.515550 7.732500 6.501778 45 H 5.377689 6.470844 6.761728 6.031586 4.844283 46 H 6.473788 7.459101 7.335456 6.169036 4.938742 47 H 6.823925 7.978551 8.128973 7.151599 5.838357 48 H 7.862471 8.963257 8.960052 7.837272 6.555005 26 27 28 29 30 26 C 0.000000 27 C 1.398007 0.000000 28 C 2.413122 1.389585 0.000000 29 C 2.832462 2.435898 1.389670 0.000000 30 C 2.450537 2.795528 2.389649 1.394595 0.000000 31 C 1.398308 2.385164 2.727743 2.398768 1.387519 32 H 5.616315 5.562574 6.383663 7.174211 7.216600 33 H 3.042212 3.470721 3.853423 3.890126 3.501123 34 H 3.210568 3.628385 5.017554 5.901123 5.656669 35 H 2.761044 4.045857 5.002866 5.055511 4.097019 36 H 7.316260 8.353754 9.641809 10.053034 9.215662 37 H 8.356968 9.189402 10.559620 11.187655 10.522863 38 H 10.071551 10.676683 12.065616 12.878139 12.390535 39 H 8.158318 8.225403 9.525155 10.648198 10.604598 40 H 5.908254 6.171142 7.524814 8.522904 8.341203 41 H 2.150456 1.081448 2.148973 3.409425 3.876810 42 H 3.915783 3.409221 2.147432 1.083647 2.170204 43 H 3.415509 3.878814 3.388974 2.170864 1.083973 44 H 2.732925 3.972593 4.901636 4.953359 4.023430 45 H 3.465970 4.491273 5.710635 6.128488 5.423653 46 H 3.343241 3.695782 4.801095 5.513524 5.284274 47 H 4.029745 4.760722 5.691767 6.023231 5.463666 48 H 2.683930 3.213489 3.975771 4.305464 3.920553 31 32 33 34 35 31 C 0.000000 32 H 6.488401 0.000000 33 H 3.048157 4.167458 0.000000 34 H 4.450418 4.853737 4.841742 0.000000 35 H 2.821842 7.141702 4.806505 3.539336 0.000000 36 H 7.849085 8.715213 8.574018 5.297198 5.226258 37 H 9.139295 8.316351 9.273537 5.687157 6.840185 38 H 11.035724 9.010780 10.864306 7.052384 8.963595 39 H 9.444211 7.169814 9.363494 4.999874 8.085440 40 H 7.130911 6.297181 7.466417 2.755168 5.626523 41 H 3.373415 5.187081 4.015271 3.191373 4.534629 42 H 3.394553 7.947726 4.652459 6.953895 6.064323 43 H 2.135921 8.018225 4.053203 6.574172 4.563033 44 H 2.791267 5.177389 2.742360 3.623945 2.606398 45 H 4.101397 4.599297 3.821666 2.526111 3.062397 46 H 4.282369 7.317121 6.161879 2.698910 3.063321 47 H 4.465130 8.551644 6.812288 3.959305 2.528034 48 H 3.114611 7.832852 5.678647 3.791352 2.481026 36 37 38 39 40 36 H 0.000000 37 H 2.320885 0.000000 38 H 4.728100 2.462180 0.000000 39 H 6.311445 4.961173 4.304307 0.000000 40 H 4.766098 4.301701 4.961593 2.477424 0.000000 41 H 8.273460 8.876207 10.159427 7.396406 5.502359 42 H 11.117697 12.271231 13.950831 11.630103 9.547414 43 H 9.708733 11.150688 13.123331 11.557389 9.250881 44 H 6.018036 7.075494 9.016310 8.242653 6.058576 45 H 4.815767 5.493207 7.294947 6.597230 4.527883 46 H 5.846436 6.913174 8.486547 6.390590 4.054076 47 H 5.426282 7.016174 8.912029 7.563956 5.172593 48 H 6.740814 8.147214 9.955551 8.097297 5.711489 41 42 43 44 45 41 H 0.000000 42 H 4.290662 0.000000 43 H 4.960188 2.535916 0.000000 44 H 4.461540 5.950133 4.497842 0.000000 45 H 4.572509 7.184005 6.067079 1.775042 0.000000 46 H 3.533867 6.476441 6.118460 4.772691 4.395143 47 H 4.928148 6.945403 6.044867 4.953433 4.849194 48 H 3.563861 5.209066 4.622701 4.450744 4.752909 46 47 48 46 H 0.000000 47 H 1.778633 0.000000 48 H 1.773144 1.774392 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319444 0.0727131 0.0650515 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0093495822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9507202982 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000512 -0.000243 0.000372 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157145 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001567 -0.000015860 0.000008554 2 9 0.000000520 0.000002317 0.000003009 3 9 -0.000001832 0.000001639 0.000002650 4 8 0.000007591 0.000020006 0.000035059 5 7 -0.000027357 0.000039768 0.000013167 6 7 0.000011205 -0.000018782 -0.000016050 7 7 -0.000002525 -0.000003337 -0.000002220 8 7 0.000001397 -0.000009853 -0.000004609 9 7 -0.015868978 0.009271503 -0.014472755 10 6 0.000001126 -0.000002082 -0.000000057 11 6 0.000000755 0.000002002 -0.000002395 12 6 0.000008721 -0.000008685 -0.000012901 13 6 0.000003867 -0.000025311 -0.000001302 14 6 -0.000013806 0.000004261 -0.000005422 15 6 -0.000004622 -0.000002548 0.000000647 16 6 0.000008295 0.000009077 0.000004059 17 6 -0.000014279 0.000001405 0.000000803 18 6 0.000021656 -0.000007222 0.000003448 19 6 0.015524362 -0.009068470 0.014159917 20 6 -0.000043335 0.000026649 -0.000040779 21 6 0.000029295 -0.000038354 0.000072044 22 6 -0.000235664 0.000098724 0.000091471 23 6 0.000445424 -0.000264064 0.000409973 24 6 0.000041586 0.000013085 -0.000269181 25 6 0.000079560 -0.000014302 0.000026780 26 6 0.000021780 0.000012857 0.000004743 27 6 -0.000005128 -0.000011931 -0.000003754 28 6 0.000001986 -0.000002968 -0.000002637 29 6 0.000004051 0.000007978 0.000003561 30 6 -0.000002683 -0.000006013 -0.000002691 31 6 0.000002552 0.000001545 -0.000000012 32 1 -0.000000860 0.000000963 0.000000869 33 1 -0.000002970 0.000005889 0.000004756 34 1 -0.000012207 -0.000022795 -0.000018449 35 1 0.000008591 0.000009295 -0.000007610 36 1 0.000000654 0.000012553 0.000005358 37 1 0.000002837 -0.000009538 0.000005891 38 1 0.000004252 -0.000000231 -0.000010392 39 1 -0.000008483 0.000003759 0.000006618 40 1 0.000005523 -0.000006587 0.000003068 41 1 0.000003286 0.000005244 0.000001724 42 1 -0.000002768 -0.000005661 -0.000002246 43 1 0.000000874 0.000000833 0.000000302 44 1 -0.000013954 -0.000016931 0.000000145 45 1 0.000019291 0.000011036 0.000006794 46 1 0.000004175 0.000003704 -0.000005577 47 1 0.000004244 -0.000004861 0.000004316 48 1 -0.000006436 0.000000296 0.000001313 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868978 RMS 0.002727951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393205 RMS 0.001451281 Search for a local minimum. Step number 159 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312042 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31654 0.00001 0.00000 0.00002 0.00002 3.31656 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58094 0.00000 0.00000 0.00000 0.00000 2.58094 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66330 0.00000 0.00000 0.00000 0.00000 2.66330 R6 1.84284 -0.00001 0.00000 -0.00001 -0.00001 1.84282 R7 2.57168 0.00000 0.00000 0.00000 0.00000 2.57169 R8 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50380 -0.00000 0.00000 -0.00000 -0.00000 2.50380 R11 2.57877 0.00000 0.00000 0.00000 0.00000 2.57877 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61738 -0.00000 0.00000 -0.00000 -0.00000 2.61738 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94981 0.00000 0.00000 0.00000 0.00000 2.94982 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97287 0.00000 0.00000 0.00001 0.00001 2.97287 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91130 0.00000 0.00000 0.00000 0.00000 2.91130 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84912 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59522 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78242 -0.00003 0.00000 -0.00007 -0.00007 2.78235 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65622 0.00007 0.00000 0.00015 0.00015 2.65636 R34 2.65548 0.00007 0.00000 0.00014 0.00014 2.65562 R35 2.62265 -0.00007 0.00000 -0.00015 -0.00015 2.62250 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65385 0.00020 0.00000 0.00043 0.00043 2.65428 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R43 2.64185 0.00000 0.00000 0.00000 0.00000 2.64185 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86823 0.00000 0.00000 0.00000 0.00000 1.86823 A3 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A4 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A5 2.26499 0.00000 0.00000 0.00000 0.00000 2.26499 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78653 0.00000 0.00000 0.00000 0.00000 1.78653 A8 1.96723 -0.00001 0.00000 -0.00001 -0.00001 1.96721 A9 2.01419 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14792 A12 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A13 2.14234 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21194 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90941 A17 1.85673 -0.00000 0.00000 -0.00000 -0.00000 1.85673 A18 1.92420 -0.00000 0.00000 -0.00000 -0.00000 1.92420 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.90109 0.00000 0.00000 0.00000 0.00000 1.90109 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.92492 0.00000 0.00000 0.00001 0.00001 1.92493 A23 1.86767 0.00000 0.00000 0.00000 0.00000 1.86767 A24 1.91657 -0.00000 0.00000 -0.00000 -0.00000 1.91657 A25 1.90691 0.00000 0.00000 0.00000 0.00000 1.90692 A26 1.92882 -0.00000 0.00000 -0.00001 -0.00001 1.92881 A27 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A28 1.92615 0.00000 0.00000 0.00001 0.00001 1.92616 A29 1.88487 -0.00000 0.00000 -0.00001 -0.00001 1.88487 A30 1.91509 -0.00000 0.00000 -0.00001 -0.00001 1.91508 A31 1.90625 0.00000 0.00000 0.00000 0.00000 1.90625 A32 1.89256 0.00000 0.00000 0.00000 0.00000 1.89256 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A37 1.89432 0.00000 0.00000 0.00000 0.00000 1.89432 A38 1.89423 0.00000 0.00000 0.00000 0.00000 1.89423 A39 1.98101 0.00000 0.00000 0.00000 0.00000 1.98101 A40 2.13906 -0.00000 0.00000 -0.00001 -0.00001 2.13906 A41 2.16309 0.00000 0.00000 0.00001 0.00001 2.16309 A42 1.93158 -0.00001 0.00000 -0.00002 -0.00002 1.93156 A43 2.11026 0.00000 0.00000 0.00000 0.00000 2.11026 A44 2.24103 0.00001 0.00000 0.00001 0.00001 2.24104 A45 1.98857 0.00001 0.00000 0.00002 0.00002 1.98859 A46 2.08397 -0.00000 0.00000 -0.00001 -0.00001 2.08396 A47 2.21060 -0.00000 0.00000 -0.00001 -0.00001 2.21059 A48 2.11819 -0.00002 0.00000 -0.00004 -0.00004 2.11815 A49 2.09342 -0.00002 0.00000 -0.00005 -0.00005 2.09337 A50 2.07157 0.00004 0.00000 0.00009 0.00009 2.07166 A51 2.11029 0.00001 0.00000 0.00003 0.00003 2.11032 A52 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A53 2.07649 -0.00002 0.00000 -0.00003 -0.00003 2.07645 A54 2.09353 -0.00004 0.00000 -0.00009 -0.00009 2.09345 A55 2.10120 0.00002 0.00000 0.00005 0.00005 2.10125 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09967 -0.00000 0.00000 -0.00001 -0.00001 2.09966 A59 2.08736 0.00001 0.00000 0.00002 0.00002 2.08738 A60 2.09484 -0.00004 0.00000 -0.00009 -0.00009 2.09476 A61 2.08863 0.00002 0.00000 0.00004 0.00004 2.08867 A62 2.09971 0.00002 0.00000 0.00005 0.00005 2.09976 A63 2.10871 0.00001 0.00000 0.00003 0.00003 2.10874 A64 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A65 2.09384 -0.00002 0.00000 -0.00003 -0.00003 2.09381 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10450 A67 2.13486 -0.00000 0.00000 -0.00001 -0.00001 2.13485 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A82 2.05064 0.00000 0.00000 0.00000 0.00000 2.05065 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13966 -0.00000 0.00000 -0.00001 -0.00001 3.13965 A85 3.14455 0.00000 0.00000 0.00001 0.00001 3.14456 D1 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D2 3.13314 -0.00000 0.00000 -0.00001 -0.00001 3.13313 D3 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D4 -3.10916 -0.00001 0.00000 -0.00002 -0.00002 -3.10917 D5 1.16367 0.00002 0.00000 0.00004 0.00004 1.16371 D6 -0.95193 0.00002 0.00000 0.00004 0.00004 -0.95190 D7 -3.05072 0.00002 0.00000 0.00004 0.00004 -3.05068 D8 0.01091 0.00000 0.00000 0.00000 0.00000 0.01092 D9 3.06191 -0.00001 0.00000 -0.00002 -0.00002 3.06190 D10 -0.01328 -0.00000 0.00000 -0.00000 -0.00000 -0.01329 D11 3.12852 0.00000 0.00000 0.00000 0.00000 3.12852 D12 -3.05320 0.00001 0.00000 0.00002 0.00002 -3.05318 D13 0.08861 0.00001 0.00000 0.00002 0.00002 0.08863 D14 -1.58919 0.00002 0.00000 0.00004 0.00004 -1.58914 D15 2.55519 0.00002 0.00000 0.00004 0.00004 2.55524 D16 0.50422 0.00002 0.00000 0.00004 0.00004 0.50427 D17 1.44126 0.00001 0.00000 0.00002 0.00002 1.44127 D18 -0.69755 0.00001 0.00000 0.00002 0.00002 -0.69753 D19 -2.74852 0.00001 0.00000 0.00002 0.00002 -2.74850 D20 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00549 D21 3.12877 -0.00000 0.00000 -0.00000 -0.00000 3.12876 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D24 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D25 -3.13270 -0.00000 0.00000 -0.00000 -0.00000 -3.13270 D26 -0.00678 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D27 -3.14027 0.00000 0.00000 0.00001 0.00001 -3.14026 D28 0.01295 0.00000 0.00000 0.00000 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-0.00002 0.02128 D103 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D104 3.12820 -0.00000 0.00000 -0.00000 -0.00000 3.12820 D105 -0.02643 0.00001 0.00000 0.00001 0.00001 -0.02642 D106 3.10533 0.00001 0.00000 0.00002 0.00002 3.10535 D107 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D108 -0.00092 0.00000 0.00000 0.00001 0.00001 -0.00091 D109 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14114 D110 0.00238 0.00000 0.00000 0.00000 0.00000 0.00238 D111 0.01284 0.00000 0.00000 0.00000 0.00000 0.01284 D112 -3.12682 0.00000 0.00000 0.00000 0.00000 -3.12682 D113 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D114 -0.00176 0.00000 0.00000 0.00001 0.00001 -0.00175 D115 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13789 0.00000 0.00000 0.00001 0.00001 3.13790 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D119 -3.13985 -0.00000 0.00000 -0.00001 -0.00001 -3.13985 D120 0.00181 -0.00000 0.00000 -0.00001 -0.00001 0.00180 D121 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D122 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D124 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032684 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.641265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012088 7.923181 6.659453 2 9 0 -2.051209 10.791548 2.834754 3 9 0 2.376230 9.529316 -0.064931 4 8 0 1.080540 8.396845 4.427469 5 7 0 1.116899 11.146296 5.106996 6 7 0 2.111286 10.852352 5.988347 7 7 0 2.785425 12.454324 4.522650 8 7 0 -0.511729 7.354544 6.481753 9 7 0 3.780269 4.329352 12.020909 10 6 0 3.081394 11.664879 5.595677 11 6 0 1.545336 12.094245 4.239910 12 6 0 -0.120807 10.396008 5.121474 13 6 0 -0.070059 9.166081 4.161606 14 6 0 -1.365125 8.292158 4.345858 15 6 0 -1.340055 7.063468 3.416816 16 6 0 -1.495750 7.843651 5.779350 17 6 0 -2.217370 7.247978 8.039780 18 6 0 -0.890709 7.016721 7.770407 19 6 0 3.002029 4.784050 11.311112 20 6 0 0.108350 6.452797 8.693287 21 6 0 -0.128469 6.388316 10.077380 22 6 0 0.813494 5.841081 10.937111 23 6 0 2.027298 5.349154 10.426705 24 6 0 2.278509 5.418713 9.046519 25 6 0 1.327877 5.964738 8.193879 26 6 0 0.043916 9.657003 2.718886 27 6 0 1.171482 9.351918 1.950808 28 6 0 1.279030 9.838916 0.653806 29 6 0 0.298816 10.634255 0.072599 30 6 0 -0.830989 10.947025 0.827986 31 6 0 -0.935430 10.456770 2.121799 32 1 0 4.034700 11.694582 6.104762 33 1 0 0.927344 12.477355 3.440307 34 1 0 0.969305 8.014504 5.317647 35 1 0 -2.229416 8.913014 4.097915 36 1 0 -2.763473 7.040603 8.947925 37 1 0 -1.048817 6.786960 10.491173 38 1 0 0.623407 5.798570 12.004022 39 1 0 3.216108 5.042674 8.651841 40 1 0 1.520195 6.012738 7.128639 41 1 0 1.961501 8.746787 2.374147 42 1 0 0.424922 10.995566 -0.941226 43 1 0 -1.630229 11.562894 0.431857 44 1 0 -0.946956 11.054357 4.848333 45 1 0 -0.263091 10.057307 6.147949 46 1 0 -0.443279 6.472252 3.611763 47 1 0 -2.221344 6.438073 3.582544 48 1 0 -1.328626 7.377091 2.370206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876386 0.000000 3 F 8.765329 5.440921 0.000000 4 O 4.685693 4.251964 4.810713 0.000000 5 N 5.463252 3.914823 5.563216 2.832412 0.000000 6 N 5.939645 5.222568 6.201838 3.086793 1.360878 7 N 7.662136 5.385800 5.456099 4.402138 2.199176 8 N 2.570354 5.242480 7.478571 2.800321 4.349686 9 N 9.370001 12.655100 13.231722 9.027367 10.068091 10 C 7.229277 5.893134 6.091008 4.006017 2.089732 11 C 6.634913 4.075122 5.079459 3.731216 1.354254 12 C 4.103628 3.018608 5.821095 2.433420 1.447431 13 C 4.054574 2.885764 4.896926 1.409357 2.494772 14 C 2.863800 3.000183 5.914674 2.449265 3.858223 15 C 3.748266 3.839676 5.658069 2.942549 5.055968 16 C 1.755046 4.203484 7.210362 2.961568 4.264442 17 C 1.729965 6.298952 9.591247 5.024431 5.908930 18 C 2.560496 6.321136 8.853167 4.118957 5.308262 19 C 8.225671 11.553090 12.341942 8.008055 9.084214 20 C 4.004453 7.603346 9.555869 4.787659 5.992294 21 C 4.727927 8.691433 10.908981 6.116975 6.992427 22 C 6.104799 9.917753 11.708550 6.998477 7.888447 23 C 6.798030 10.192722 11.299112 6.795263 7.920542 24 C 6.321460 9.284387 9.996256 5.624947 7.048006 25 C 5.002525 7.964706 9.056114 4.490230 6.035056 26 C 5.279524 2.385407 3.633955 2.362592 3.012036 27 C 6.458706 3.638630 2.355015 2.655990 3.631018 28 C 7.625715 4.093230 1.347696 4.044687 4.643967 29 C 7.854849 3.629994 2.357001 4.958022 5.126071 30 C 6.921476 2.353768 3.618488 4.807665 4.705731 31 C 5.596596 1.365776 4.075420 3.691008 3.687669 32 H 8.011765 6.967548 6.745667 4.734495 3.132047 33 H 6.828069 3.475690 4.803843 4.201014 2.141378 34 H 4.202413 4.795856 5.765955 0.975179 3.142337 35 H 2.855490 2.270731 6.238677 3.366133 4.147724 36 H 2.465331 7.207480 10.669669 6.086901 6.831306 37 H 4.452810 8.698406 11.431658 6.625285 7.258340 38 H 6.804059 10.777703 12.753450 8.022728 8.741320 39 H 7.145443 9.727933 9.839587 5.801416 7.363885 40 H 4.940802 7.350470 8.052737 3.629544 5.532008 41 H 6.616552 4.527146 2.594891 2.261566 3.733559 42 H 8.889483 4.520052 2.593334 6.000506 6.089544 43 H 7.344385 2.558537 4.520393 5.773825 5.438491 44 H 4.165235 2.311481 6.124499 3.369011 2.082031 45 H 3.517544 3.835849 6.770869 2.742723 2.043001 46 H 4.241744 4.673917 5.550978 2.586786 5.149424 47 H 3.506878 4.420506 6.633065 3.931046 5.969521 48 H 4.640033 3.520859 4.928278 3.328109 5.260943 6 7 8 9 10 6 N 0.000000 7 N 2.273553 0.000000 8 N 4.399809 6.380992 0.000000 9 N 9.040289 11.100845 7.632515 0.000000 10 C 1.324953 1.364627 5.681079 9.776604 0.000000 11 C 2.218024 1.321900 5.632241 11.217505 2.093307 12 C 2.437613 3.611293 3.354651 9.981228 3.476923 13 C 3.307380 4.369975 2.976545 9.999381 4.269920 14 C 4.619286 5.880642 2.483838 10.054119 5.719164 15 C 5.734123 6.877774 3.188210 10.378994 6.743118 16 C 4.701774 6.416078 1.304183 8.896276 5.965382 17 C 5.994760 8.031450 2.312578 7.767846 7.318440 18 C 5.186500 7.323210 1.385056 6.863435 6.489409 19 C 8.120931 10.245156 6.502049 1.147266 8.945294 20 C 5.539362 7.783268 2.467494 5.391203 6.752776 21 C 6.454790 8.725952 3.742862 4.826476 7.630924 22 C 7.161519 9.421719 4.888456 3.501670 8.221369 23 C 7.070450 9.269091 5.102048 2.579610 8.021118 24 C 6.237372 8.379867 4.255690 3.505565 7.181053 25 C 5.419121 7.597176 2.871774 4.830618 6.505158 26 C 4.048735 4.312127 4.446260 11.352173 4.640450 27 C 4.408657 4.340979 5.229930 11.551574 4.720448 28 C 5.493362 4.906887 6.583607 12.877209 5.568191 29 C 6.191017 5.412840 7.245049 13.951144 6.269715 30 C 5.940983 5.385252 6.706186 13.796333 6.209102 31 C 4.938538 4.857887 5.367730 12.560869 5.446305 32 H 2.102956 2.154292 6.296672 9.450510 1.081130 33 H 3.245745 2.150456 6.128990 12.171929 3.153676 34 H 3.131668 4.862336 1.996034 8.149575 4.226519 35 H 5.116294 6.153852 3.325953 10.949890 6.166098 36 H 6.859432 8.926460 3.354239 7.721053 8.172146 37 H 6.840256 9.079850 4.084858 5.630274 8.051001 38 H 7.996427 10.244233 5.848508 3.482048 9.028963 39 H 6.485922 8.495190 4.893955 3.489660 7.294648 40 H 5.007147 7.063003 2.519449 5.645885 6.060859 41 H 4.185485 4.363570 4.992758 10.764834 4.488617 42 H 7.133254 6.128123 8.320756 14.957062 7.087731 43 H 6.736348 6.085001 7.454025 14.693663 6.991054 44 H 3.270058 3.999580 4.067689 10.909545 4.142326 45 H 2.509031 4.204846 2.734625 9.146031 3.751650 46 H 5.599931 6.858529 3.003326 9.651119 6.581992 47 H 6.636673 7.883324 3.488282 10.567500 7.713056 48 H 6.082876 6.880168 4.191974 11.336912 6.945291 11 12 13 14 15 11 C 0.000000 12 C 2.537163 0.000000 13 C 3.345112 1.560975 0.000000 14 C 4.789350 2.564390 1.573177 0.000000 15 C 5.857617 3.936781 2.566823 1.540592 0.000000 16 C 5.448452 2.972844 2.529528 1.507687 2.492888 17 C 7.216874 4.777257 4.830145 3.932136 4.709089 18 C 6.646802 4.362245 4.279797 3.685016 4.376969 19 C 10.274375 8.919518 8.930585 8.938322 9.293511 20 C 7.329627 5.325343 5.284872 4.945150 5.505628 21 C 8.332785 6.373591 6.535731 6.164760 6.803446 22 C 9.191852 7.445933 7.598931 7.361981 7.917502 23 C 9.165422 7.630896 7.630158 7.559531 7.963447 24 C 8.258556 6.777622 6.589455 6.605223 6.891501 25 C 7.297398 5.583415 5.334984 5.241794 5.580806 26 C 3.241593 2.519066 1.528213 2.548576 3.021408 27 C 3.591672 3.579561 2.542358 3.646057 3.700541 28 C 4.244711 4.714865 3.818037 4.797423 4.711362 29 C 4.588231 5.071881 4.360227 5.149258 5.159477 30 C 4.313266 4.386572 3.855359 4.439487 4.695019 31 C 3.649921 3.108915 2.564285 3.133150 3.654489 32 H 3.135975 4.463339 5.197906 6.620299 7.586848 33 H 1.080765 2.873490 3.532650 4.857089 5.869567 34 H 4.258828 2.626479 1.934642 2.543822 3.138594 35 H 4.938537 2.773658 2.175068 1.092675 2.162332 36 H 8.140672 5.734471 5.889057 4.969989 5.711375 37 H 8.600883 6.536062 6.832394 6.334869 7.085746 38 H 10.038272 8.310221 8.562974 8.295765 8.899172 39 H 8.484177 7.228878 6.925575 7.077311 7.228258 40 H 6.732764 5.092609 4.612567 4.611366 4.802364 41 H 3.854833 3.821484 2.738257 3.893684 3.849804 42 H 5.413556 6.116667 5.443428 6.202092 6.129361 43 H 4.986764 5.062853 4.699986 5.107583 5.407311 44 H 2.768224 1.091123 2.192288 2.838502 4.258046 45 H 3.325678 1.090236 2.185659 2.752774 4.193091 46 H 5.996329 4.216524 2.774587 2.168122 1.091672 47 H 6.827319 4.737701 3.522125 2.180226 1.093277 48 H 5.831551 4.259362 2.827293 2.177586 1.092650 16 17 18 19 20 16 C 0.000000 17 C 2.446448 0.000000 18 C 2.239240 1.373343 0.000000 19 C 7.758322 6.634356 5.716188 0.000000 20 C 3.605363 2.543297 1.472357 4.243948 0.000000 21 C 4.739253 3.042094 2.509586 3.727704 1.405686 22 C 5.995447 4.422671 3.783444 2.459039 2.430261 23 C 6.342893 5.226868 4.283861 1.432347 2.811606 24 C 5.549752 4.957082 3.771741 2.460621 2.429751 25 C 4.163308 3.773490 2.491610 3.730140 1.405296 26 C 3.876243 6.263285 5.776027 10.311277 6.779717 27 C 4.903747 7.279180 6.601024 10.575046 7.415941 28 C 6.160494 8.572653 7.957296 11.920509 8.801678 29 C 6.601132 9.015211 8.588234 12.955169 9.583169 30 C 5.881228 8.222833 7.977974 12.750302 9.107327 31 C 4.529904 6.852899 6.613828 11.494642 7.765677 32 H 6.746959 7.912330 6.994027 8.713664 7.042230 33 H 5.728326 7.641384 7.202333 11.200036 8.034914 34 H 2.513734 4.260572 3.235932 7.105590 3.817737 35 H 2.123447 4.279111 4.344568 9.820721 5.712728 36 H 3.505977 1.079796 2.212321 6.627043 2.942401 37 H 4.849497 2.754520 2.735024 4.592744 2.164046 38 H 6.886198 5.087830 4.658319 2.677165 3.413834 39 H 6.188561 5.895818 4.641092 2.680380 3.412964 40 H 3.777400 4.040469 2.689295 4.604191 2.152924 41 H 4.935955 7.197832 6.344119 9.831343 6.973384 42 H 7.667444 10.083878 9.667194 13.976558 10.656491 43 H 6.515101 8.766055 8.664231 13.629700 9.868484 44 H 3.387713 5.127163 4.984394 9.832534 6.088653 45 H 2.560389 3.910315 3.503062 8.070099 4.428229 46 H 2.772519 4.832855 4.217933 8.602333 5.111414 47 H 2.707044 4.530222 4.432112 9.473656 5.616705 48 H 3.444978 5.740263 5.429900 10.267338 6.549853 21 22 23 24 25 21 C 0.000000 22 C 1.387767 0.000000 23 C 2.418516 1.405641 0.000000 24 C 2.792194 2.428785 1.404584 0.000000 25 C 2.418251 2.793779 2.419431 1.388827 0.000000 26 C 8.053662 9.093554 9.049964 7.936967 6.727327 27 C 8.747227 9.654417 9.412511 8.188085 7.104462 28 C 10.133678 11.042905 10.780882 9.538070 8.477283 29 C 10.876866 11.886001 11.752763 10.566565 9.424359 30 C 10.335698 11.444186 11.473507 10.381498 9.150971 31 C 8.971888 10.103121 10.190042 9.146758 7.884863 32 H 7.827524 8.245680 7.935572 7.150152 6.672512 33 H 9.068730 10.012749 10.041459 9.114806 8.072859 34 H 5.148267 6.027140 5.858832 4.728280 3.550046 35 H 6.822176 8.091395 8.418688 7.551173 6.174430 36 H 2.940135 4.265021 5.291435 5.297342 4.297117 37 H 1.084980 2.135825 3.396163 3.876882 3.406212 38 H 2.150598 1.084546 2.158892 3.410348 3.878283 39 H 3.876740 3.410640 2.158088 1.084560 2.150662 40 H 3.399150 3.877286 3.402166 2.146198 1.083524 41 H 8.322869 9.115119 8.740247 7.463050 6.481555 42 H 11.955863 12.954327 12.793726 11.588448 10.467793 43 H 11.048423 12.209475 12.324165 11.280142 10.016922 44 H 7.055833 8.206743 8.515501 7.732326 6.501674 45 H 5.377736 6.470832 6.761682 6.031418 4.844186 46 H 6.473820 7.459127 7.335430 6.168845 4.938659 47 H 6.823891 7.978489 8.128914 7.151419 5.838272 48 H 7.862479 8.963251 8.960018 7.837080 6.554915 26 27 28 29 30 26 C 0.000000 27 C 1.398007 0.000000 28 C 2.413120 1.389585 0.000000 29 C 2.832460 2.435899 1.389671 0.000000 30 C 2.450534 2.795530 2.389650 1.394595 0.000000 31 C 1.398306 2.385165 2.727742 2.398767 1.387519 32 H 5.616249 5.562502 6.383583 7.174129 7.216519 33 H 3.042249 3.470816 3.853522 3.890183 3.501124 34 H 3.210562 3.628382 5.017551 5.901117 5.656659 35 H 2.761029 4.045839 5.002836 5.055471 4.096978 36 H 7.316278 8.353783 9.641825 10.053027 9.215641 37 H 8.357013 9.189482 10.559692 11.187693 10.522869 38 H 10.071597 10.676787 12.065721 12.878201 12.390547 39 H 8.158112 8.225200 9.524955 10.647993 10.604389 40 H 5.908129 6.171034 7.524710 8.522787 8.341073 41 H 2.150458 1.081448 2.148973 3.409425 3.876811 42 H 3.915780 3.409221 2.147433 1.083647 2.170203 43 H 3.415506 3.878816 3.388975 2.170864 1.083973 44 H 2.732942 3.972622 4.901670 4.953390 4.023451 45 H 3.465974 4.491276 5.710642 6.128498 5.423662 46 H 3.343236 3.695768 4.801071 5.513497 5.284253 47 H 4.029741 4.760706 5.691735 6.023193 5.463637 48 H 2.683924 3.213468 3.975736 4.305424 3.920525 31 32 33 34 35 31 C 0.000000 32 H 6.488326 0.000000 33 H 3.048140 4.167459 0.000000 34 H 4.450407 4.853779 4.841818 0.000000 35 H 2.821811 7.141688 4.806465 3.539334 0.000000 36 H 7.849073 8.715404 8.574045 5.297267 5.226255 37 H 9.139299 8.316700 9.273646 5.687271 6.840152 38 H 11.035721 9.011168 10.864426 7.052491 8.963532 39 H 9.444001 7.169769 9.363386 4.999674 8.085265 40 H 7.130776 6.297175 7.466361 2.755039 5.626409 41 H 3.373415 5.187017 4.015385 3.191376 4.534621 42 H 3.394551 7.947645 4.652522 6.953889 6.064279 43 H 2.135921 8.018143 4.053170 6.574161 4.562989 44 H 2.791278 5.177393 2.742346 3.623951 2.606373 45 H 4.101402 4.599299 3.821660 2.526114 3.062430 46 H 4.282358 7.317108 6.161921 2.698884 3.063323 47 H 4.465118 8.551640 6.812297 3.959287 2.528044 48 H 3.114600 7.832810 5.678663 3.791331 2.481021 36 37 38 39 40 36 H 0.000000 37 H 2.320775 0.000000 38 H 4.727931 2.462105 0.000000 39 H 6.311480 4.961377 4.304718 0.000000 40 H 4.766143 4.301845 4.961799 2.477355 0.000000 41 H 8.273512 8.876319 10.159575 7.396210 5.502270 42 H 11.117685 12.271268 13.950900 11.629900 9.547299 43 H 9.708696 11.150669 13.123312 11.557179 9.250746 44 H 6.018024 7.075500 9.016275 8.242457 6.058428 45 H 4.815837 5.493281 7.294952 6.597034 4.527737 46 H 5.846447 6.913176 8.486559 6.390398 4.053986 47 H 5.426256 7.016102 8.911950 7.563781 5.172506 48 H 6.740802 8.147187 9.955530 8.097101 5.711386 41 42 43 44 45 41 H 0.000000 42 H 4.290662 0.000000 43 H 4.960189 2.535915 0.000000 44 H 4.461569 5.950168 4.497859 0.000000 45 H 4.572511 7.184016 6.067088 1.775043 0.000000 46 H 3.533860 6.476407 6.118438 4.772680 4.395148 47 H 4.928141 6.945356 6.044836 4.953419 4.849217 48 H 3.563848 5.209018 4.622673 4.450738 4.752922 46 47 48 46 H 0.000000 47 H 1.778633 0.000000 48 H 1.773143 1.774391 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320857 0.0727653 0.0651022 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8806801495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8220366172 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000562 0.000229 -0.000347 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120150 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003143 -0.000000168 -0.000023875 2 9 0.000003222 0.000004102 -0.000002161 3 9 0.000005681 -0.000000061 -0.000003106 4 8 0.000011833 0.000028755 0.000021590 5 7 -0.000020221 0.000041669 0.000013243 6 7 0.000009692 -0.000014011 -0.000020425 7 7 0.000005725 0.000000888 -0.000001827 8 7 -0.000006676 0.000000907 0.000000721 9 7 0.027139335 -0.015852429 0.024749427 10 6 -0.000001462 -0.000001342 -0.000002414 11 6 -0.000002727 -0.000003721 0.000002123 12 6 0.000002268 -0.000012611 -0.000010799 13 6 -0.000000703 -0.000033743 0.000001129 14 6 -0.000012648 0.000000267 -0.000002711 15 6 -0.000002903 0.000003184 -0.000002148 16 6 -0.000023074 0.000017988 0.000002470 17 6 0.000024381 -0.000010160 -0.000006575 18 6 -0.000036761 0.000007312 -0.000006355 19 6 -0.026549033 0.015511973 -0.024212052 20 6 0.000077084 -0.000037768 0.000069726 21 6 -0.000063200 0.000035499 -0.000128702 22 6 0.000402849 -0.000165105 -0.000155755 23 6 -0.000765239 0.000443823 -0.000701589 24 6 -0.000075366 -0.000031598 0.000459730 25 6 -0.000113703 0.000076986 -0.000038614 26 6 0.000024827 0.000013120 0.000007757 27 6 -0.000006499 -0.000009823 -0.000005057 28 6 -0.000006165 -0.000000840 0.000002297 29 6 0.000005564 0.000007118 0.000002770 30 6 -0.000003548 -0.000005497 -0.000002253 31 6 0.000000032 0.000001777 0.000001812 32 1 -0.000000541 0.000001032 0.000000826 33 1 -0.000003064 0.000005175 0.000004933 34 1 -0.000020098 -0.000031833 -0.000003051 35 1 0.000009054 0.000007706 -0.000007600 36 1 0.000004905 0.000011080 0.000001226 37 1 -0.000012266 0.000000664 -0.000010836 38 1 -0.000008191 0.000001077 0.000017831 39 1 0.000015359 -0.000003818 -0.000010539 40 1 -0.000012359 0.000001696 -0.000005629 41 1 0.000002315 0.000004705 0.000003200 42 1 -0.000002612 -0.000005371 -0.000002553 43 1 0.000000671 0.000000883 0.000000124 44 1 -0.000013170 -0.000016440 0.000000715 45 1 0.000018017 0.000008232 0.000004479 46 1 0.000004112 0.000003436 -0.000004549 47 1 0.000004597 -0.000003347 0.000006067 48 1 -0.000006149 -0.000001371 -0.000003022 ------------------------------------------------------------------- Cartesian Forces: Max 0.027139335 RMS 0.004665066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004794 RMS 0.002481828 Search for a local minimum. Step number 160 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312005 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31656 -0.00002 0.00000 -0.00002 -0.00002 3.31653 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58094 -0.00000 0.00000 -0.00000 -0.00000 2.58094 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66330 -0.00000 0.00000 -0.00000 -0.00000 2.66330 R6 1.84282 0.00001 0.00000 0.00001 0.00001 1.84284 R7 2.57169 -0.00000 0.00000 -0.00000 -0.00000 2.57168 R8 2.55917 -0.00000 0.00000 -0.00000 -0.00000 2.55917 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50380 0.00000 0.00000 0.00000 0.00000 2.50380 R11 2.57877 -0.00000 0.00000 -0.00000 -0.00000 2.57877 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94982 -0.00000 0.00000 -0.00000 -0.00000 2.94981 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97287 -0.00000 0.00000 -0.00001 -0.00001 2.97287 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91130 -0.00000 0.00000 -0.00000 -0.00000 2.91130 R24 2.84912 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59522 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R31 2.78235 0.00005 0.00000 0.00007 0.00007 2.78242 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65636 -0.00012 0.00000 -0.00014 -0.00014 2.65622 R34 2.65562 -0.00011 0.00000 -0.00014 -0.00014 2.65548 R35 2.62250 0.00012 0.00000 0.00015 0.00015 2.62265 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65428 -0.00034 0.00000 -0.00043 -0.00043 2.65385 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04756 0.00000 0.00000 0.00000 0.00000 2.04757 R43 2.64185 -0.00000 0.00000 -0.00000 -0.00000 2.64185 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86823 -0.00001 0.00000 -0.00001 -0.00001 1.86823 A3 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A4 2.10178 0.00001 0.00000 0.00001 0.00001 2.10178 A5 2.26499 -0.00000 0.00000 -0.00000 -0.00000 2.26499 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A8 1.96721 0.00001 0.00000 0.00002 0.00002 1.96723 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14792 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14234 A14 2.21194 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90941 A17 1.85673 0.00000 0.00000 0.00000 0.00000 1.85673 A18 1.92420 -0.00000 0.00000 -0.00000 -0.00000 1.92420 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91602 A20 1.90109 0.00000 0.00000 0.00000 0.00000 1.90109 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.92493 -0.00000 0.00000 -0.00000 -0.00000 1.92493 A23 1.86767 0.00000 0.00000 0.00000 0.00000 1.86767 A24 1.91657 -0.00000 0.00000 -0.00000 -0.00000 1.91656 A25 1.90692 -0.00000 0.00000 -0.00000 -0.00000 1.90692 A26 1.92881 0.00000 0.00000 0.00000 0.00000 1.92882 A27 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A28 1.92616 -0.00001 0.00000 -0.00001 -0.00001 1.92616 A29 1.88487 0.00000 0.00000 0.00000 0.00000 1.88487 A30 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A31 1.90625 -0.00000 0.00000 -0.00000 -0.00000 1.90625 A32 1.89256 0.00000 0.00000 0.00000 0.00000 1.89257 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A37 1.89432 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89423 0.00000 0.00000 0.00000 0.00000 1.89423 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98101 A40 2.13906 0.00001 0.00000 0.00001 0.00001 2.13907 A41 2.16309 -0.00001 0.00000 -0.00001 -0.00001 2.16308 A42 1.93156 0.00001 0.00000 0.00002 0.00002 1.93158 A43 2.11026 -0.00001 0.00000 -0.00001 -0.00001 2.11026 A44 2.24104 -0.00001 0.00000 -0.00001 -0.00001 2.24103 A45 1.98859 -0.00002 0.00000 -0.00002 -0.00002 1.98856 A46 2.08396 0.00001 0.00000 0.00001 0.00001 2.08397 A47 2.21059 0.00001 0.00000 0.00001 0.00001 2.21060 A48 2.11815 0.00003 0.00000 0.00004 0.00004 2.11819 A49 2.09337 0.00004 0.00000 0.00005 0.00005 2.09342 A50 2.07166 -0.00007 0.00000 -0.00009 -0.00009 2.07157 A51 2.11032 -0.00002 0.00000 -0.00003 -0.00003 2.11029 A52 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A53 2.07645 0.00003 0.00000 0.00003 0.00003 2.07649 A54 2.09345 0.00007 0.00000 0.00009 0.00009 2.09353 A55 2.10125 -0.00004 0.00000 -0.00005 -0.00005 2.10120 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09966 0.00001 0.00000 0.00001 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3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D124 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032637 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.389291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012639 7.923627 6.658839 2 9 0 -2.051263 10.791958 2.834178 3 9 0 2.376329 9.529350 -0.065115 4 8 0 1.080173 8.397012 4.427180 5 7 0 1.116660 11.146485 5.106683 6 7 0 2.110988 10.852477 5.988077 7 7 0 2.785291 12.454425 4.522430 8 7 0 -0.512306 7.354846 6.481326 9 7 0 3.797539 4.318713 12.037521 10 6 0 3.081162 11.664953 5.595462 11 6 0 1.545194 12.094416 4.239628 12 6 0 -0.121090 10.396261 5.121080 13 6 0 -0.070348 9.166329 4.161218 14 6 0 -1.365488 8.292499 4.345364 15 6 0 -1.340427 7.063806 3.416327 16 6 0 -1.496254 7.844010 5.778848 17 6 0 -2.218038 7.248373 8.039227 18 6 0 -0.891378 7.017039 7.769960 19 6 0 3.001416 4.783931 11.311305 20 6 0 0.107612 6.453049 8.692930 21 6 0 -0.129245 6.388539 10.076937 22 6 0 0.812748 5.841206 10.936702 23 6 0 2.026382 5.349309 10.426477 24 6 0 2.277645 5.418866 9.046533 25 6 0 1.327111 5.964953 8.193696 26 6 0 0.043784 9.657243 2.718506 27 6 0 1.171391 9.352066 1.950527 28 6 0 1.279088 9.839042 0.653529 29 6 0 0.298985 10.634450 0.072230 30 6 0 -0.830860 10.947316 0.827518 31 6 0 -0.935449 10.457083 2.121327 32 1 0 4.034445 11.694596 6.104594 33 1 0 0.927261 12.477569 3.440000 34 1 0 0.968816 8.014660 5.317347 35 1 0 -2.229716 8.913413 4.097347 36 1 0 -2.764213 7.041036 8.947334 37 1 0 -1.049598 6.787204 10.490709 38 1 0 0.622601 5.798679 12.003615 39 1 0 3.215277 5.042781 8.651943 40 1 0 1.519555 6.012934 7.128477 41 1 0 1.961327 8.746878 2.373940 42 1 0 0.425205 10.995739 -0.941590 43 1 0 -1.630018 11.563243 0.431314 44 1 0 -0.947183 11.054655 4.847883 45 1 0 -0.263464 10.057566 6.147545 46 1 0 -0.443705 6.472532 3.611344 47 1 0 -2.221769 6.438471 3.581992 48 1 0 -1.328897 7.377422 2.369714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876433 0.000000 3 F 8.765322 5.440923 0.000000 4 O 4.685670 4.251978 4.810709 0.000000 5 N 5.463251 3.914806 5.563217 2.832430 0.000000 6 N 5.939667 5.222554 6.201790 3.086792 1.360877 7 N 7.662139 5.385745 5.456086 4.402170 2.199180 8 N 2.570348 5.242501 7.478540 2.800288 4.349678 9 N 9.397029 12.681203 13.253089 9.051734 10.091685 10 C 7.229295 5.893097 6.090954 4.006030 2.089733 11 C 6.634901 4.075069 5.079484 3.731249 1.354253 12 C 4.103617 3.018620 5.821104 2.433419 1.447435 13 C 4.054565 2.885780 4.896928 1.409356 2.494776 14 C 2.863798 3.000212 5.914670 2.449260 3.858225 15 C 3.748262 3.839701 5.658057 2.942544 5.055971 16 C 1.755035 4.203512 7.210351 2.961552 4.264442 17 C 1.729979 6.298995 9.591215 5.024385 5.908917 18 C 2.560515 6.321178 8.853136 4.118922 5.308256 19 C 8.226298 11.553685 12.342311 8.008539 9.084697 20 C 4.004509 7.603410 9.555838 4.787638 5.992302 21 C 4.727986 8.691479 10.908886 6.116895 6.992407 22 C 6.104930 9.917832 11.708422 6.998395 7.888438 23 C 6.798084 10.192774 11.299058 6.795246 7.920547 24 C 6.321551 9.284552 9.996396 5.625096 7.048114 25 C 5.002561 7.964787 9.056144 4.490271 6.035082 26 C 5.279524 2.385410 3.633960 2.362594 3.012025 27 C 6.458696 3.638630 2.355019 2.655986 3.631013 28 C 7.625712 4.093228 1.347700 4.044683 4.643961 29 C 7.854861 3.629991 2.357003 4.958022 5.126060 30 C 6.921500 2.353764 3.618491 4.807667 4.705715 31 C 5.596618 1.365774 4.075425 3.691014 3.687652 32 H 8.011791 6.967511 6.745587 4.734501 3.132048 33 H 6.828040 3.475617 4.803918 4.201054 2.141376 34 H 4.202365 4.795872 5.765958 0.975187 3.142382 35 H 2.855501 2.270765 6.238678 3.366128 4.147722 36 H 2.465338 7.207523 10.669635 6.086852 6.831287 37 H 4.452888 8.698497 11.431612 6.625238 7.258356 38 H 6.804190 10.777799 12.753340 8.022659 8.741326 39 H 7.145535 9.728097 9.839727 5.801565 7.363984 40 H 4.940859 7.350566 8.052764 3.629585 5.532027 41 H 6.616528 4.527146 2.594894 2.261556 3.733559 42 H 8.889497 4.520049 2.593335 6.000505 6.089535 43 H 7.344420 2.558531 4.520395 5.773829 5.438474 44 H 4.165214 2.311495 6.124527 3.369011 2.082032 45 H 3.517539 3.835878 6.770868 2.742709 2.043007 46 H 4.241736 4.673936 5.550953 2.586777 5.149428 47 H 3.506872 4.420537 6.633056 3.931036 5.969522 48 H 4.640034 3.520880 4.928274 3.328115 5.260949 6 7 8 9 10 6 N 0.000000 7 N 2.273553 0.000000 8 N 4.399817 6.380997 0.000000 9 N 9.062577 11.121648 7.659254 0.000000 10 C 1.324953 1.364626 5.681090 9.796967 0.000000 11 C 2.218019 1.321902 5.632232 11.240185 2.093304 12 C 2.437620 3.611299 3.354626 10.006468 3.476930 13 C 3.307376 4.369980 2.976525 10.024773 4.269917 14 C 4.619294 5.880642 2.483837 10.080530 5.719168 15 C 5.734125 6.877775 3.188214 10.404769 6.743117 16 C 4.701792 6.416085 1.304189 8.923169 5.965398 17 C 5.994768 8.031447 2.312556 7.794641 7.318448 18 C 5.186511 7.323218 1.385059 6.890500 6.489424 19 C 8.121383 10.245585 6.502656 1.173725 8.945707 20 C 5.539378 7.783286 2.467534 5.418233 6.752795 21 C 6.454779 8.725941 3.742846 4.852598 7.630916 22 C 7.161505 9.421702 4.888481 3.526864 8.221348 23 C 7.070461 9.269110 5.102091 2.606643 8.021137 24 C 6.237471 8.379994 4.255834 3.530783 7.181165 25 C 5.419143 7.597219 2.871841 4.856759 6.505192 26 C 4.048704 4.312102 4.446243 11.376933 4.640414 27 C 4.408615 4.340966 5.229901 11.574919 4.720405 28 C 5.493315 4.906859 6.583581 12.900074 5.568135 29 C 6.190972 5.412791 7.245034 13.974856 6.269652 30 C 5.940945 5.385193 6.706181 13.821166 6.209043 31 C 4.938509 4.857837 5.367729 12.586169 5.446258 32 H 2.102957 2.154291 6.296689 9.468865 1.081130 33 H 3.245740 2.150457 6.128973 12.195196 3.153673 34 H 3.131715 4.862406 1.995977 8.174499 4.226582 35 H 5.116301 6.153841 3.325956 10.976586 6.166096 36 H 6.859437 8.926453 3.354215 7.747057 8.172152 37 H 6.840281 9.079875 4.084856 5.655158 8.051028 38 H 7.996428 10.244233 5.848533 3.503096 9.028959 39 H 6.486000 8.495307 4.894088 3.510761 7.294739 40 H 5.007143 7.063029 2.519522 5.670830 6.060864 41 H 4.185442 4.363579 4.992718 10.787266 4.488585 42 H 7.133209 6.128073 8.320739 14.980408 7.087666 43 H 6.736314 6.084931 7.454028 14.718887 6.990993 44 H 3.270066 3.999580 4.067658 10.935091 4.142331 45 H 2.509051 4.204859 2.734598 9.171587 3.751668 46 H 5.599931 6.858537 3.003328 9.676132 6.581994 47 H 6.636677 7.883323 3.488287 10.593461 7.713058 48 H 6.082875 6.880166 4.191979 11.362330 6.945286 11 12 13 14 15 11 C 0.000000 12 C 2.537163 0.000000 13 C 3.345118 1.560974 0.000000 14 C 4.789345 2.564386 1.573174 0.000000 15 C 5.857616 3.936778 2.566820 1.540592 0.000000 16 C 5.448445 2.972830 2.529518 1.507686 2.492891 17 C 7.216855 4.777234 4.830122 3.932132 4.709084 18 C 6.646796 4.362230 4.279785 3.685029 4.376980 19 C 10.274842 8.920043 8.931119 8.938916 9.294090 20 C 7.329636 5.325348 5.284881 4.945192 5.505668 21 C 8.332764 6.373571 6.535695 6.164761 6.803431 22 C 9.191839 7.445940 7.598913 7.362015 7.917509 23 C 9.165431 7.630898 7.630164 7.559569 7.963486 24 C 8.258679 6.777725 6.589601 6.605389 6.891697 25 C 7.297434 5.583435 5.335034 5.241871 5.580905 26 C 3.241582 2.519066 1.528215 2.548576 3.021408 27 C 3.591684 3.579562 2.542356 3.646051 3.700532 28 C 4.244718 4.714871 3.818037 4.797419 4.711353 29 C 4.588218 5.071892 4.360231 5.149261 5.159472 30 C 4.313231 4.386584 3.855366 4.439496 4.695023 31 C 3.649883 3.108923 2.564293 3.133161 3.654498 32 H 3.135973 4.463345 5.197900 6.620304 7.586847 33 H 1.080765 2.873485 3.532660 4.857077 5.869566 34 H 4.258885 2.626488 1.934642 2.543800 3.138567 35 H 4.938519 2.773656 2.175066 1.092674 2.162329 36 H 8.140647 5.734444 5.889031 4.969982 5.711368 37 H 8.600899 6.536079 6.832395 6.334900 7.085758 38 H 10.038276 8.310241 8.562968 8.295808 8.899187 39 H 8.484295 7.228975 6.925720 7.077478 7.228462 40 H 6.732796 5.092633 4.612626 4.611464 4.802488 41 H 3.854863 3.821479 2.738249 3.893671 3.849790 42 H 5.413546 6.116681 5.443433 6.202094 6.129354 43 H 4.986719 5.062866 4.699994 5.107596 5.407319 44 H 2.768216 1.091123 2.192287 2.838488 4.258036 45 H 3.325680 1.090235 2.185656 2.752776 4.193090 46 H 5.996336 4.216519 2.774581 2.168121 1.091672 47 H 6.827314 4.737694 3.522120 2.180223 1.093277 48 H 5.831553 4.259366 2.827300 2.177590 1.092651 16 17 18 19 20 16 C 0.000000 17 C 2.446440 0.000000 18 C 2.239260 1.373334 0.000000 19 C 7.758943 6.634958 5.716794 0.000000 20 C 3.605416 2.543328 1.472392 4.244519 0.000000 21 C 4.739269 3.042143 2.509581 3.728199 1.405610 22 C 5.995512 4.422798 3.783501 2.459355 2.430243 23 C 6.342945 5.226903 4.283892 1.432921 2.811603 24 C 5.549900 4.957108 3.771803 2.460931 2.429735 25 C 4.163380 3.773474 2.491612 3.730629 1.405222 26 C 3.876238 6.263271 5.776019 10.311786 6.779724 27 C 4.903734 7.279150 6.600998 10.575491 7.415924 28 C 6.160485 8.572630 7.957275 11.920937 8.801663 29 C 6.601131 9.015208 8.588230 12.955636 9.583173 30 C 5.881235 8.222846 7.977985 12.750821 9.107352 31 C 4.529913 6.852911 6.613842 11.495183 7.765708 32 H 6.746981 7.912347 6.994049 8.714028 7.042252 33 H 5.728308 7.641354 7.202319 11.200519 8.034920 34 H 2.513697 4.260500 3.235874 7.106096 3.817703 35 H 2.123449 4.279125 4.344591 9.821331 5.712781 36 H 3.505965 1.079794 2.212306 6.627621 2.942419 37 H 4.849533 2.754577 2.735019 4.593168 2.163979 38 H 6.886265 5.087948 4.658365 2.677268 3.413803 39 H 6.188706 5.895844 4.641143 2.680475 3.412934 40 H 3.777491 4.040468 2.689299 4.604607 2.152858 41 H 4.935933 7.197783 6.344077 9.831745 6.973345 42 H 7.667443 10.083876 9.667189 13.977011 10.656494 43 H 6.515114 8.766082 8.664253 13.630240 9.868522 44 H 3.387686 5.127137 4.984375 9.833069 6.088658 45 H 2.560379 3.910292 3.503044 8.070631 4.428230 46 H 2.772523 4.832839 4.217936 8.602884 5.111442 47 H 2.707045 4.530221 4.432128 9.474251 5.616753 48 H 3.444983 5.740262 5.429914 10.267904 6.549892 21 22 23 24 25 21 C 0.000000 22 C 1.387847 0.000000 23 C 2.418451 1.405418 0.000000 24 C 2.791973 2.428381 1.404357 0.000000 25 C 2.418055 2.793557 2.419361 1.388904 0.000000 26 C 8.053624 9.093524 9.049962 7.937121 6.727380 27 C 8.747153 9.654331 9.412482 8.188233 7.104502 28 C 10.133607 11.042817 10.780848 9.538217 8.477323 29 C 10.876824 11.885953 11.752747 10.566718 9.424408 30 C 10.335689 11.444186 11.473515 10.381655 9.151031 31 C 8.971886 10.103135 10.190060 9.146916 7.884927 32 H 7.827520 8.245652 7.935595 7.150254 6.672543 33 H 9.068706 10.012740 10.041466 9.114935 8.072898 34 H 5.148174 6.027056 5.858819 4.728425 3.550079 35 H 6.822203 8.091465 8.418735 7.551330 6.174505 36 H 2.940206 4.265188 5.291466 5.297321 4.297076 37 H 1.084984 2.135920 3.396074 3.876665 3.406040 38 H 2.150650 1.084559 2.158679 3.409950 3.878074 39 H 3.876532 3.410243 2.157870 1.084572 2.150712 40 H 3.398976 3.877066 3.402070 2.146288 1.083527 41 H 8.322765 9.114990 8.740198 7.463190 6.481582 42 H 11.955820 12.954273 12.793705 11.588599 10.467841 43 H 11.048435 12.209503 12.324185 11.280300 10.016988 44 H 7.055825 8.206773 8.515503 7.732418 6.501689 45 H 5.377722 6.470854 6.761682 6.031492 4.844187 46 H 6.473780 7.459095 7.335462 6.169054 4.938762 47 H 6.823889 7.978519 8.128963 7.151610 5.838372 48 H 7.862464 8.963252 8.960055 7.837282 6.555015 26 27 28 29 30 26 C 0.000000 27 C 1.398006 0.000000 28 C 2.413122 1.389585 0.000000 29 C 2.832462 2.435898 1.389670 0.000000 30 C 2.450536 2.795528 2.389649 1.394595 0.000000 31 C 1.398308 2.385164 2.727742 2.398768 1.387519 32 H 5.616206 5.562446 6.383509 7.174050 7.216450 33 H 3.042257 3.470865 3.853574 3.890205 3.501104 34 H 3.210566 3.628384 5.017553 5.901121 5.656666 35 H 2.761030 4.045835 5.002837 5.055479 4.096992 36 H 7.316262 8.353751 9.641801 10.053024 9.215655 37 H 8.357017 9.189451 10.559668 11.187702 10.522910 38 H 10.071583 10.676718 12.065652 12.878174 12.390567 39 H 8.158265 8.225350 9.525102 10.648145 10.604545 40 H 5.908192 6.171077 7.524751 8.522842 8.341143 41 H 2.150456 1.081448 2.148974 3.409425 3.876810 42 H 3.915783 3.409221 2.147432 1.083647 2.170204 43 H 3.415508 3.878814 3.388974 2.170864 1.083973 44 H 2.732951 3.972636 4.901694 4.953420 4.023480 45 H 3.465972 4.491269 5.710642 6.128507 5.423678 46 H 3.343230 3.695750 4.801050 5.513482 5.284247 47 H 4.029744 4.760699 5.691729 6.023195 5.463647 48 H 2.683932 3.213468 3.975733 4.305423 3.920530 31 32 33 34 35 31 C 0.000000 32 H 6.488274 0.000000 33 H 3.048107 4.167457 0.000000 34 H 4.450415 4.853841 4.841872 0.000000 35 H 2.821825 7.141689 4.806435 3.539316 0.000000 36 H 7.849084 8.715420 8.574007 5.297193 5.226266 37 H 9.139343 8.316730 9.273657 5.687206 6.840213 38 H 11.035753 9.011157 10.864432 7.052419 8.963612 39 H 9.444159 7.169844 9.363517 4.999818 8.085424 40 H 7.130852 6.297166 7.466404 2.755070 5.626505 41 H 3.373414 5.186968 4.015449 3.191374 4.534612 42 H 3.394553 7.947561 4.652549 6.953893 6.064286 43 H 2.135921 8.018073 4.053129 6.574169 4.563007 44 H 2.791297 5.177399 2.742327 3.623951 2.606360 45 H 4.101415 4.599318 3.821654 2.526105 3.062441 46 H 4.282360 7.317108 6.161930 2.698855 3.063320 47 H 4.465132 8.551643 6.812288 3.959250 2.528041 48 H 3.114612 7.832800 5.678668 3.791319 2.481019 36 37 38 39 40 36 H 0.000000 37 H 2.320849 0.000000 38 H 4.728088 2.462177 0.000000 39 H 6.311465 4.961172 4.304307 0.000000 40 H 4.766121 4.301702 4.961592 2.477422 0.000000 41 H 8.273460 8.876256 10.159463 7.396353 5.502294 42 H 11.117683 12.271277 13.950868 11.630051 9.547352 43 H 9.708725 11.150733 13.123362 11.557337 9.250823 44 H 6.017993 7.075529 9.016319 8.242547 6.058454 45 H 4.815809 5.493300 7.294983 6.597099 4.527741 46 H 5.846430 6.913160 8.486535 6.390616 4.054114 47 H 5.426254 7.016122 8.911986 7.563982 5.172634 48 H 6.740800 8.147203 9.955542 8.097313 5.711509 41 42 43 44 45 41 H 0.000000 42 H 4.290662 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.461576 5.950203 4.497889 0.000000 45 H 4.572493 7.184028 6.067110 1.775044 0.000000 46 H 3.533836 6.476389 6.118437 4.772669 4.395142 47 H 4.928126 6.945355 6.044851 4.953404 4.849214 48 H 3.563847 5.209013 4.622679 4.450738 4.752928 46 47 48 46 H 0.000000 47 H 1.778633 0.000000 48 H 1.773144 1.774392 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319443 0.0727128 0.0650513 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0085669310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9499375526 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000512 -0.000243 0.000372 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157148 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001522 -0.000015582 0.000008644 2 9 0.000000399 0.000002085 0.000002914 3 9 -0.000001841 0.000001625 0.000002645 4 8 0.000006918 0.000018845 0.000034490 5 7 -0.000026548 0.000038396 0.000012223 6 7 0.000010960 -0.000018404 -0.000015657 7 7 -0.000002563 -0.000003261 -0.000002138 8 7 0.000001299 -0.000010190 -0.000004692 9 7 -0.015868972 0.009271456 -0.014472796 10 6 0.000001105 -0.000002014 -0.000000015 11 6 0.000000584 0.000002310 -0.000002136 12 6 0.000008420 -0.000008125 -0.000012602 13 6 0.000003997 -0.000024361 -0.000001081 14 6 -0.000013522 0.000004198 -0.000005813 15 6 -0.000004533 -0.000002459 0.000000534 16 6 0.000008466 0.000008923 0.000004023 17 6 -0.000014156 0.000001978 0.000001026 18 6 0.000021680 -0.000007138 0.000003441 19 6 0.015524303 -0.009068542 0.014159941 20 6 -0.000043411 0.000026506 -0.000040783 21 6 0.000029294 -0.000038339 0.000072057 22 6 -0.000235679 0.000098679 0.000091462 23 6 0.000445520 -0.000263849 0.000410003 24 6 0.000041718 0.000013384 -0.000269142 25 6 0.000079330 -0.000014839 0.000026710 26 6 0.000021682 0.000012472 0.000004626 27 6 -0.000005014 -0.000011695 -0.000003667 28 6 0.000002098 -0.000002768 -0.000002556 29 6 0.000003798 0.000007523 0.000003367 30 6 -0.000002570 -0.000005808 -0.000002602 31 6 0.000002517 0.000001504 -0.000000031 32 1 -0.000000865 0.000000970 0.000000877 33 1 -0.000002902 0.000005746 0.000004636 34 1 -0.000011608 -0.000021780 -0.000017959 35 1 0.000008333 0.000009110 -0.000007174 36 1 0.000000535 0.000012019 0.000005166 37 1 0.000002922 -0.000009353 0.000005904 38 1 0.000004233 -0.000000274 -0.000010397 39 1 -0.000008499 0.000003720 0.000006614 40 1 0.000005599 -0.000006394 0.000003088 41 1 0.000003140 0.000004974 0.000001608 42 1 -0.000002582 -0.000005331 -0.000002105 43 1 0.000000856 0.000000802 0.000000288 44 1 -0.000013885 -0.000016783 0.000000284 45 1 0.000019040 0.000010907 0.000006723 46 1 0.000004144 0.000003676 -0.000005522 47 1 0.000004207 -0.000004825 0.000004261 48 1 -0.000006422 0.000000301 0.000001314 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868972 RMS 0.002727951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393208 RMS 0.001451281 Search for a local minimum. Step number 161 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312037 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 0.00001 0.00000 0.00002 0.00002 3.31655 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58094 0.00000 0.00000 0.00000 0.00000 2.58094 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66330 0.00000 0.00000 0.00000 0.00000 2.66330 R6 1.84284 -0.00001 0.00000 -0.00001 -0.00001 1.84282 R7 2.57168 0.00000 0.00000 0.00000 0.00000 2.57169 R8 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50380 -0.00000 0.00000 -0.00000 -0.00000 2.50380 R11 2.57877 0.00000 0.00000 0.00000 0.00000 2.57877 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61738 -0.00000 0.00000 -0.00000 -0.00000 2.61738 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94981 0.00000 0.00000 0.00000 0.00000 2.94981 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97287 0.00000 0.00000 0.00001 0.00001 2.97288 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91130 0.00000 0.00000 0.00000 0.00000 2.91130 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59522 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78242 -0.00003 0.00000 -0.00007 -0.00007 2.78235 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65622 0.00007 0.00000 0.00015 0.00015 2.65636 R34 2.65548 0.00007 0.00000 0.00014 0.00014 2.65562 R35 2.62265 -0.00007 0.00000 -0.00015 -0.00015 2.62250 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65385 0.00020 0.00000 0.00043 0.00043 2.65428 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R43 2.64185 0.00000 0.00000 0.00000 0.00000 2.64185 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 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Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032683 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.640915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012097 7.923170 6.659451 2 9 0 -2.051156 10.791604 2.834797 3 9 0 2.376213 9.529237 -0.064938 4 8 0 1.080559 8.396840 4.427494 5 7 0 1.116911 11.146337 5.106975 6 7 0 2.111381 10.852372 5.988227 7 7 0 2.785367 12.454413 4.522536 8 7 0 -0.511733 7.354555 6.481770 9 7 0 3.780244 4.329333 12.020927 10 6 0 3.081442 11.664930 5.595507 11 6 0 1.545261 12.094325 4.239888 12 6 0 -0.120770 10.396009 5.121506 13 6 0 -0.070033 9.166087 4.161631 14 6 0 -1.365111 8.292178 4.345876 15 6 0 -1.340053 7.063490 3.416831 16 6 0 -1.495750 7.843665 5.779364 17 6 0 -2.217389 7.247955 8.039777 18 6 0 -0.890723 7.016710 7.770416 19 6 0 3.002005 4.784029 11.311128 20 6 0 0.108332 6.452782 8.693298 21 6 0 -0.128530 6.388211 10.077380 22 6 0 0.813431 5.840975 10.937112 23 6 0 2.027275 5.349132 10.426720 24 6 0 2.278526 5.418776 9.046546 25 6 0 1.327898 5.964805 8.193904 26 6 0 0.043943 9.657010 2.718912 27 6 0 1.171492 9.351894 1.950823 28 6 0 1.279029 9.838869 0.653812 29 6 0 0.298821 10.634216 0.072607 30 6 0 -0.830965 10.947022 0.828006 31 6 0 -0.935395 10.456791 2.121829 32 1 0 4.034790 11.694629 6.104511 33 1 0 0.927192 12.477460 3.440356 34 1 0 0.969289 8.014450 5.317647 35 1 0 -2.229391 8.913049 4.097927 36 1 0 -2.763498 7.040583 8.947919 37 1 0 -1.048912 6.786781 10.491166 38 1 0 0.623311 5.798395 12.004015 39 1 0 3.216156 5.042802 8.651877 40 1 0 1.520249 6.012868 7.128674 41 1 0 1.961506 8.746755 2.374160 42 1 0 0.424915 10.995501 -0.941230 43 1 0 -1.630199 11.562900 0.431880 44 1 0 -0.946948 11.054336 4.848403 45 1 0 -0.262999 10.057297 6.147985 46 1 0 -0.443279 6.472269 3.611770 47 1 0 -2.221343 6.438099 3.582564 48 1 0 -1.328629 7.377115 2.370221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876402 0.000000 3 F 8.765315 5.440921 0.000000 4 O 4.685705 4.251966 4.810716 0.000000 5 N 5.463304 3.914751 5.563231 2.832446 0.000000 6 N 5.939763 5.222502 6.201744 3.086765 1.360878 7 N 7.662190 5.385662 5.456096 4.402193 2.199176 8 N 2.570353 5.242475 7.478560 2.800322 4.349730 9 N 9.370005 12.655084 13.231721 9.027355 10.068149 10 C 7.229382 5.893028 6.090909 4.006021 2.089732 11 C 6.634932 4.074994 5.079536 3.731292 1.354254 12 C 4.103654 3.018597 5.821118 2.433417 1.447431 13 C 4.054588 2.885765 4.896926 1.409357 2.494776 14 C 2.863801 3.000191 5.914651 2.449269 3.858229 15 C 3.748248 3.839695 5.658025 2.942554 5.055977 16 C 1.755045 4.203486 7.210348 2.961574 4.264475 17 C 1.729965 6.298961 9.591237 5.024439 5.908999 18 C 2.560497 6.321137 8.853159 4.118961 5.308327 19 C 8.225675 11.553077 12.341940 8.008044 9.084275 20 C 4.004455 7.603342 9.555865 4.787658 5.992362 21 C 4.727928 8.691454 10.909005 6.117001 6.992554 22 C 6.104801 9.917767 11.708572 6.998495 7.888565 23 C 6.798034 10.192713 11.299111 6.795256 7.920608 24 C 6.321464 9.284355 9.996228 5.624912 7.048015 25 C 5.002529 7.964673 9.056081 4.490191 6.035057 26 C 5.279529 2.385408 3.633955 2.362595 3.012010 27 C 6.458703 3.638630 2.355015 2.655993 3.631020 28 C 7.625704 4.093230 1.347696 4.044690 4.643966 29 C 7.854837 3.629994 2.357001 4.958025 5.126052 30 C 6.921471 2.353768 3.618488 4.807667 4.705691 31 C 5.596601 1.365777 4.075420 3.691010 3.687619 32 H 8.011897 6.967441 6.745510 4.734479 3.132047 33 H 6.828040 3.475539 4.804036 4.201122 2.141378 34 H 4.202405 4.795854 5.765955 0.975180 3.142434 35 H 2.855503 2.270734 6.238647 3.366133 4.147709 36 H 2.465329 7.207486 10.669658 6.086908 6.831372 37 H 4.452810 8.698454 11.431705 6.625335 7.258515 38 H 6.804059 10.777730 12.753488 8.022759 8.741469 39 H 7.145448 9.727884 9.839536 5.801358 7.363851 40 H 4.940808 7.350417 8.052675 3.629466 5.531949 41 H 6.616550 4.527146 2.594891 2.261567 3.733579 42 H 8.889466 4.520052 2.593334 6.000508 6.089531 43 H 7.344380 2.558537 4.520393 5.773827 5.438442 44 H 4.165205 2.311474 6.124561 3.369011 2.082028 45 H 3.517618 3.835874 6.770872 2.742692 2.043003 46 H 4.241733 4.673928 5.550924 2.586785 5.149441 47 H 3.506845 4.420535 6.633018 3.931047 5.969529 48 H 4.640015 3.520882 4.928233 3.328122 5.260944 6 7 8 9 10 6 N 0.000000 7 N 2.273553 0.000000 8 N 4.399890 6.381067 0.000000 9 N 9.040388 11.101017 7.632516 0.000000 10 C 1.324952 1.364628 5.681171 9.776776 0.000000 11 C 2.218024 1.321899 5.632289 11.217612 2.093307 12 C 2.437615 3.611291 3.354640 9.981206 3.476923 13 C 3.307352 4.369972 2.976540 9.999368 4.269896 14 C 4.619297 5.880636 2.483835 10.054115 5.719167 15 C 5.734117 6.877770 3.188210 10.378995 6.743107 16 C 4.701843 6.416118 1.304183 8.896277 5.965447 17 C 5.994908 8.031548 2.312577 7.767851 7.318588 18 C 5.186629 7.323317 1.385057 6.863437 6.489551 19 C 8.121039 10.245326 6.502050 1.147266 8.945470 20 C 5.539495 7.783402 2.467495 5.391204 6.752939 21 C 6.455006 8.726162 3.742870 4.826476 7.631178 22 C 7.161720 9.421936 4.888462 3.501670 8.221623 23 C 7.070569 9.269256 5.102050 2.579610 8.021297 24 C 6.237404 8.379961 4.255686 3.505565 7.181141 25 C 5.419148 7.597247 2.871768 4.830618 6.505229 26 C 4.048656 4.312068 4.446254 11.352162 4.640360 27 C 4.408567 4.340960 5.229923 11.551567 4.720357 28 C 5.493267 4.906847 6.583596 12.877204 5.568082 29 C 6.190923 5.412753 7.245037 13.951137 6.269591 30 C 5.940895 5.385131 6.706174 13.796323 6.208976 31 C 4.938457 4.857773 5.367722 12.560857 5.446193 32 H 2.102956 2.154292 6.296780 9.450734 1.081130 33 H 3.245745 2.150455 6.129018 12.172021 3.153675 34 H 3.131749 4.862470 1.996013 8.149572 4.226630 35 H 5.116298 6.153808 3.325953 10.949890 6.166080 36 H 6.859588 8.926560 3.354238 7.721063 8.172305 37 H 6.840537 9.080105 4.084873 5.630272 8.051314 38 H 7.996670 10.244490 5.848516 3.482048 9.029264 39 H 6.485882 8.495235 4.893947 3.489661 7.294665 40 H 5.007081 7.063001 2.519436 5.645884 6.060836 41 H 4.185399 4.363599 4.992754 10.764829 4.488549 42 H 7.133164 6.128041 8.320741 14.957057 7.087608 43 H 6.736265 6.084857 7.454013 14.693652 6.990923 44 H 3.270071 3.999573 4.067638 10.909496 4.142332 45 H 2.509053 4.204853 2.734611 9.145974 3.751666 46 H 5.599922 6.858549 3.003334 9.651127 6.581990 47 H 6.636680 7.883320 3.488274 10.567493 7.713056 48 H 6.082849 6.880144 4.191976 11.336917 6.945254 11 12 13 14 15 11 C 0.000000 12 C 2.537161 0.000000 13 C 3.345128 1.560975 0.000000 14 C 4.789344 2.564389 1.573178 0.000000 15 C 5.857624 3.936782 2.566825 1.540593 0.000000 16 C 5.448472 2.972845 2.529531 1.507687 2.492885 17 C 7.216924 4.777276 4.830153 3.932135 4.709074 18 C 6.646865 4.362249 4.279799 3.685016 4.376962 19 C 10.274481 8.919499 8.930574 8.938319 9.293511 20 C 7.329709 5.325338 5.284869 4.945149 5.505624 21 C 8.332924 6.373632 6.535755 6.164768 6.803433 22 C 9.191995 7.445961 7.598949 7.361986 7.917491 23 C 9.165525 7.630882 7.630149 7.559528 7.963446 24 C 8.258607 6.777566 6.589420 6.605213 6.891509 25 C 7.297431 5.583353 5.334945 5.241783 5.580816 26 C 3.241578 2.519069 1.528213 2.548570 3.021403 27 C 3.591720 3.579574 2.542358 3.646043 3.700517 28 C 4.244750 4.714884 3.818037 4.797402 4.711326 29 C 4.588220 5.071902 4.360227 5.149237 5.159441 30 C 4.313200 4.386586 3.855360 4.439472 4.694997 31 C 3.649842 3.108918 2.564286 3.133143 3.654485 32 H 3.135974 4.463339 5.197873 6.620303 7.586832 33 H 1.080765 2.873487 3.532689 4.857078 5.869584 34 H 4.258954 2.626504 1.934640 2.543796 3.138549 35 H 4.938488 2.773656 2.175066 1.092675 2.162332 36 H 8.140716 5.734486 5.889063 4.969988 5.711362 37 H 8.601061 6.536148 6.832446 6.334887 7.085729 38 H 10.038445 8.310272 8.563005 8.295774 8.899157 39 H 8.484192 7.228791 6.925520 7.077295 7.228273 40 H 6.732744 5.092504 4.612497 4.611348 4.802387 41 H 3.854922 3.821495 2.738256 3.893673 3.849784 42 H 5.413554 6.116692 5.443429 6.202067 6.129316 43 H 4.986670 5.062865 4.699987 5.107569 5.407292 44 H 2.768208 1.091123 2.192286 2.838469 4.258025 45 H 3.325676 1.090236 2.185657 2.752798 4.193105 46 H 5.996360 4.216521 2.774583 2.168123 1.091672 47 H 6.827318 4.737700 3.522126 2.180227 1.093277 48 H 5.831549 4.259368 2.827301 2.177587 1.092650 16 17 18 19 20 16 C 0.000000 17 C 2.446447 0.000000 18 C 2.239241 1.373343 0.000000 19 C 7.758323 6.634360 5.716190 0.000000 20 C 3.605364 2.543298 1.472357 4.243950 0.000000 21 C 4.739259 3.042091 2.509588 3.727704 1.405686 22 C 5.995452 4.422670 3.783445 2.459039 2.430262 23 C 6.342895 5.226872 4.283862 1.432347 2.811607 24 C 5.549750 4.957089 3.771742 2.460621 2.429752 25 C 4.163305 3.773498 2.491611 3.730141 1.405296 26 C 3.876241 6.263288 5.776026 10.311268 6.779714 27 C 4.903739 7.279178 6.601021 10.575041 7.415938 28 C 6.160481 8.572646 7.957290 11.920505 8.801674 29 C 6.601117 9.015203 8.588227 12.955163 9.583163 30 C 5.881216 8.222828 7.977968 12.750293 9.107321 31 C 4.529899 6.852901 6.613826 11.494632 7.765672 32 H 6.747038 7.912516 6.994201 8.713891 7.042432 33 H 5.728321 7.641387 7.202363 11.200124 8.034966 34 H 2.513716 4.260566 3.235924 7.105587 3.817732 35 H 2.123450 4.279120 4.344573 9.820722 5.712732 36 H 3.505976 1.079796 2.212322 6.627051 2.942405 37 H 4.849510 2.754510 2.735027 4.592742 2.164047 38 H 6.886205 5.087826 4.658320 2.677166 3.413835 39 H 6.188556 5.895827 4.641092 2.680381 3.412965 40 H 3.777394 4.040481 2.689297 4.604190 2.152924 41 H 4.935950 7.197832 6.344119 9.831339 6.973383 42 H 7.667425 10.083866 9.667184 13.976554 10.656484 43 H 6.515088 8.766051 8.664224 13.629690 9.868477 44 H 3.387665 5.127126 4.984350 9.832486 6.088607 45 H 2.560415 3.910361 3.503069 8.070046 4.428209 46 H 2.772523 4.832846 4.217933 8.602340 5.111417 47 H 2.707034 4.530191 4.432093 9.473648 5.616690 48 H 3.444975 5.740248 5.429895 10.267342 6.549852 21 22 23 24 25 21 C 0.000000 22 C 1.387767 0.000000 23 C 2.418516 1.405641 0.000000 24 C 2.792193 2.428785 1.404584 0.000000 25 C 2.418250 2.793778 2.419431 1.388827 0.000000 26 C 8.053685 9.093572 9.049957 7.936935 6.727292 27 C 8.747251 9.654437 9.412507 8.188054 7.104428 28 C 10.133701 11.042925 10.780878 9.538040 8.477249 29 C 10.876887 11.886020 11.752758 10.566534 9.424324 30 C 10.335719 11.444203 11.473500 10.381466 9.150936 31 C 8.971910 10.103136 10.190034 9.146725 7.884829 32 H 7.827835 8.245996 7.935801 7.150270 6.672609 33 H 9.068825 10.012853 10.041540 9.114850 8.072884 34 H 5.148292 6.027161 5.858829 4.728246 3.550000 35 H 6.822190 8.091407 8.418689 7.551165 6.174421 36 H 2.940123 4.265017 5.291442 5.297357 4.297133 37 H 1.084980 2.135823 3.396162 3.876882 3.406213 38 H 2.150597 1.084546 2.158892 3.410348 3.878283 39 H 3.876739 3.410640 2.158088 1.084560 2.150662 40 H 3.399150 3.877285 3.402165 2.146197 1.083524 41 H 8.322894 9.115140 8.740245 7.463021 6.481522 42 H 11.955885 12.954346 12.793722 11.588417 10.467758 43 H 11.048443 12.209490 12.324157 11.280109 10.016887 44 H 7.055829 8.206732 8.515455 7.732245 6.501586 45 H 5.377771 6.470843 6.761638 6.031325 4.844092 46 H 6.473812 7.459121 7.335436 6.168862 4.938678 47 H 6.823854 7.978458 8.128903 7.151429 5.838286 48 H 7.862472 8.963246 8.960021 7.837090 6.554925 26 27 28 29 30 26 C 0.000000 27 C 1.398007 0.000000 28 C 2.413120 1.389585 0.000000 29 C 2.832459 2.435899 1.389671 0.000000 30 C 2.450534 2.795530 2.389650 1.394595 0.000000 31 C 1.398306 2.385165 2.727742 2.398767 1.387519 32 H 5.616141 5.562375 6.383431 7.173968 7.216370 33 H 3.042294 3.470959 3.853671 3.890261 3.501104 34 H 3.210560 3.628381 5.017550 5.901115 5.656657 35 H 2.761015 4.045818 5.002807 5.055440 4.096952 36 H 7.316279 8.353781 9.641817 10.053018 9.215635 37 H 8.357062 9.189530 10.559740 11.187740 10.522916 38 H 10.071629 10.676822 12.065757 12.878236 12.390578 39 H 8.158059 8.225148 9.524902 10.647941 10.604337 40 H 5.908067 6.170970 7.524647 8.522725 8.341013 41 H 2.150457 1.081448 2.148973 3.409425 3.876811 42 H 3.915780 3.409221 2.147433 1.083647 2.170203 43 H 3.415506 3.878815 3.388975 2.170864 1.083973 44 H 2.732969 3.972665 4.901727 4.953451 4.023501 45 H 3.465976 4.491273 5.710649 6.128516 5.423686 46 H 3.343225 3.695736 4.801026 5.513456 5.284226 47 H 4.029740 4.760684 5.691699 6.023158 5.463618 48 H 2.683926 3.213448 3.975698 4.305384 3.920501 31 32 33 34 35 31 C 0.000000 32 H 6.488200 0.000000 33 H 3.048089 4.167459 0.000000 34 H 4.450405 4.853882 4.841947 0.000000 35 H 2.821795 7.141676 4.806396 3.539315 0.000000 36 H 7.849073 8.715609 8.574035 5.297262 5.226263 37 H 9.139347 8.317076 9.273767 5.687320 6.840180 38 H 11.035751 9.011543 10.864552 7.052525 8.963548 39 H 9.443949 7.169801 9.363410 4.999619 8.085249 40 H 7.130718 6.297162 7.466349 2.754942 5.626391 41 H 3.373415 5.186905 4.015562 3.191376 4.534605 42 H 3.394551 7.947480 4.652609 6.953887 6.064243 43 H 2.135921 8.017992 4.053097 6.574158 4.562964 44 H 2.791308 5.177403 2.742313 3.623956 2.606335 45 H 4.101420 4.599320 3.821649 2.526108 3.062473 46 H 4.282349 7.317097 6.161971 2.698830 3.063323 47 H 4.465120 8.551639 6.812296 3.959233 2.528051 48 H 3.114600 7.832759 5.678683 3.791299 2.481014 36 37 38 39 40 36 H 0.000000 37 H 2.320739 0.000000 38 H 4.727919 2.462102 0.000000 39 H 6.311500 4.961376 4.304718 0.000000 40 H 4.766166 4.301847 4.961798 2.477352 0.000000 41 H 8.273511 8.876368 10.159611 7.396157 5.502204 42 H 11.117671 12.271315 13.950936 11.629848 9.547237 43 H 9.708689 11.150715 13.123342 11.557127 9.250688 44 H 6.017981 7.075535 9.016285 8.242353 6.058308 45 H 4.815879 5.493374 7.294989 6.596905 4.527597 46 H 5.846442 6.913162 8.486548 6.390424 4.054023 47 H 5.426228 7.016050 8.911908 7.563807 5.172546 48 H 6.740788 8.147177 9.955521 8.097116 5.711406 41 42 43 44 45 41 H 0.000000 42 H 4.290662 0.000000 43 H 4.960189 2.535915 0.000000 44 H 4.461604 5.950236 4.497904 0.000000 45 H 4.572494 7.184039 6.067119 1.775045 0.000000 46 H 3.533830 6.476356 6.118415 4.772659 4.395147 47 H 4.928120 6.945308 6.044820 4.953390 4.849237 48 H 3.563835 5.208967 4.622652 4.450732 4.752941 46 47 48 46 H 0.000000 47 H 1.778632 0.000000 48 H 1.773142 1.774392 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320855 0.0727649 0.0651020 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8798681308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8212245066 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000562 0.000229 -0.000348 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120152 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003099 0.000000101 -0.000023789 2 9 0.000003108 0.000003883 -0.000002250 3 9 0.000005672 -0.000000076 -0.000003111 4 8 0.000011183 0.000027629 0.000021027 5 7 -0.000019428 0.000040324 0.000012320 6 7 0.000009450 -0.000013639 -0.000020038 7 7 0.000005688 0.000000963 -0.000001747 8 7 -0.000006767 0.000000592 0.000000645 9 7 0.027139307 -0.015852379 0.024749484 10 6 -0.000001483 -0.000001273 -0.000002371 11 6 -0.000002896 -0.000003418 0.000002380 12 6 0.000001966 -0.000012066 -0.000010495 13 6 -0.000000576 -0.000032816 0.000001342 14 6 -0.000012372 0.000000203 -0.000003081 15 6 -0.000002818 0.000003270 -0.000002255 16 6 -0.000022915 0.000017826 0.000002430 17 6 0.000024501 -0.000009601 -0.000006358 18 6 -0.000036743 0.000007382 -0.000006366 19 6 -0.026549057 0.015511810 -0.024212123 20 6 0.000077013 -0.000037903 0.000069724 21 6 -0.000063198 0.000035522 -0.000128689 22 6 0.000402856 -0.000165104 -0.000155756 23 6 -0.000765146 0.000444027 -0.000701565 24 6 -0.000075261 -0.000031359 0.000459762 25 6 -0.000113923 0.000076468 -0.000038682 26 6 0.000024715 0.000012733 0.000007638 27 6 -0.000006381 -0.000009581 -0.000004967 28 6 -0.000006058 -0.000000648 0.000002375 29 6 0.000005320 0.000006679 0.000002583 30 6 -0.000003435 -0.000005292 -0.000002165 31 6 -0.000000005 0.000001732 0.000001790 32 1 -0.000000545 0.000001037 0.000000832 33 1 -0.000002996 0.000005032 0.000004812 34 1 -0.000019517 -0.000030847 -0.000002574 35 1 0.000008806 0.000007530 -0.000007183 36 1 0.000004790 0.000010565 0.000001041 37 1 -0.000012184 0.000000842 -0.000010824 38 1 -0.000008211 0.000001034 0.000017826 39 1 0.000015345 -0.000003852 -0.000010542 40 1 -0.000012286 0.000001879 -0.000005610 41 1 0.000002174 0.000004446 0.000003088 42 1 -0.000002434 -0.000005053 -0.000002417 43 1 0.000000653 0.000000852 0.000000110 44 1 -0.000013096 -0.000016289 0.000000845 45 1 0.000017773 0.000008103 0.000004409 46 1 0.000004082 0.000003409 -0.000004496 47 1 0.000004561 -0.000003312 0.000006014 48 1 -0.000006132 -0.000001365 -0.000003021 ------------------------------------------------------------------- Cartesian Forces: Max 0.027139307 RMS 0.004665065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004790 RMS 0.002481828 Search for a local minimum. Step number 162 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312006 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31655 -0.00002 0.00000 -0.00002 -0.00002 3.31653 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58094 -0.00000 0.00000 -0.00000 -0.00000 2.58094 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66330 -0.00000 0.00000 -0.00000 -0.00000 2.66330 R6 1.84282 0.00001 0.00000 0.00001 0.00001 1.84284 R7 2.57169 -0.00000 0.00000 -0.00000 -0.00000 2.57168 R8 2.55917 -0.00000 0.00000 -0.00000 -0.00000 2.55917 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50380 0.00000 0.00000 0.00000 0.00000 2.50380 R11 2.57877 -0.00000 0.00000 -0.00000 -0.00000 2.57877 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94981 -0.00000 0.00000 -0.00000 -0.00000 2.94981 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97288 -0.00000 0.00000 -0.00001 -0.00001 2.97287 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91130 -0.00000 0.00000 -0.00000 -0.00000 2.91130 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78235 0.00005 0.00000 0.00007 0.00007 2.78242 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65636 -0.00012 0.00000 -0.00014 -0.00014 2.65622 R34 2.65562 -0.00011 0.00000 -0.00014 -0.00014 2.65548 R35 2.62250 0.00012 0.00000 0.00015 0.00015 2.62265 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65428 -0.00034 0.00000 -0.00043 -0.00043 2.65385 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04756 0.00000 0.00000 0.00000 0.00000 2.04757 R43 2.64185 -0.00000 0.00000 -0.00000 -0.00000 2.64185 R44 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86823 -0.00001 0.00000 -0.00001 -0.00001 1.86822 A3 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91207 A4 2.10178 0.00001 0.00000 0.00001 0.00001 2.10179 A5 2.26499 -0.00000 0.00000 -0.00000 -0.00000 2.26498 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78299 A7 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A8 1.96721 0.00001 0.00000 0.00002 0.00002 1.96723 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14792 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14234 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A17 1.85673 0.00000 0.00000 0.00000 0.00000 1.85674 A18 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A19 1.91602 -0.00000 0.00000 -0.00000 -0.00000 1.91602 A20 1.90109 0.00000 0.00000 0.00000 0.00000 1.90110 A21 1.91834 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.92493 -0.00000 0.00000 -0.00000 -0.00000 1.92493 A23 1.86768 0.00000 0.00000 0.00000 0.00000 1.86768 A24 1.91656 -0.00000 0.00000 -0.00000 -0.00000 1.91656 A25 1.90692 -0.00000 0.00000 -0.00000 -0.00000 1.90692 A26 1.92881 0.00000 0.00000 0.00000 0.00000 1.92881 A27 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A28 1.92617 -0.00001 0.00000 -0.00001 -0.00001 1.92616 A29 1.88486 0.00000 0.00000 0.00000 0.00000 1.88487 A30 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A31 1.90625 -0.00000 0.00000 -0.00000 -0.00000 1.90625 A32 1.89257 0.00000 0.00000 0.00000 0.00000 1.89257 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A37 1.89432 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89423 0.00000 0.00000 0.00000 0.00000 1.89423 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98101 A40 2.13906 0.00001 0.00000 0.00001 0.00001 2.13907 A41 2.16309 -0.00001 0.00000 -0.00001 -0.00001 2.16308 A42 1.93156 0.00001 0.00000 0.00002 0.00002 1.93158 A43 2.11026 -0.00001 0.00000 -0.00001 -0.00001 2.11026 A44 2.24105 -0.00001 0.00000 -0.00001 -0.00001 2.24104 A45 1.98858 -0.00002 0.00000 -0.00002 -0.00002 1.98856 A46 2.08396 0.00001 0.00000 0.00001 0.00001 2.08397 A47 2.21059 0.00001 0.00000 0.00001 0.00001 2.21060 A48 2.11815 0.00003 0.00000 0.00004 0.00004 2.11819 A49 2.09337 0.00004 0.00000 0.00005 0.00005 2.09342 A50 2.07166 -0.00007 0.00000 -0.00009 -0.00009 2.07157 A51 2.11032 -0.00002 0.00000 -0.00003 -0.00003 2.11029 A52 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A53 2.07645 0.00003 0.00000 0.00003 0.00003 2.07648 A54 2.09345 0.00007 0.00000 0.00009 0.00009 2.09353 A55 2.10125 -0.00004 0.00000 -0.00005 -0.00005 2.10120 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09966 0.00001 0.00000 0.00001 0.00001 2.09967 A59 2.08738 -0.00002 0.00000 -0.00002 -0.00002 2.08736 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09484 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09976 -0.00004 0.00000 -0.00005 -0.00005 2.09971 A63 2.10874 -0.00002 0.00000 -0.00003 -0.00003 2.10871 A64 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A65 2.09381 0.00002 0.00000 0.00003 0.00003 2.09384 A66 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13485 0.00001 0.00000 0.00001 0.00001 2.13486 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12498 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-0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D104 3.12819 -0.00000 0.00000 -0.00000 -0.00000 3.12819 D105 -0.02639 0.00001 0.00000 0.00001 0.00001 -0.02639 D106 3.10538 0.00001 0.00000 0.00001 0.00001 3.10539 D107 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00090 D109 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D110 0.00238 0.00000 0.00000 0.00000 0.00000 0.00238 D111 0.01284 0.00000 0.00000 0.00000 0.00000 0.01284 D112 -3.12681 0.00000 0.00000 0.00000 0.00000 -3.12681 D113 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D114 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D115 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D116 3.13791 0.00000 0.00000 0.00000 0.00000 3.13792 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D119 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D120 0.00179 -0.00000 0.00000 -0.00000 -0.00000 0.00179 D121 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13357 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D123 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D124 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032637 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.388997D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012648 7.923616 6.658837 2 9 0 -2.051210 10.792013 2.834220 3 9 0 2.376312 9.529271 -0.065121 4 8 0 1.080191 8.397006 4.427205 5 7 0 1.116672 11.146526 5.106662 6 7 0 2.111082 10.852497 5.987957 7 7 0 2.785234 12.454514 4.522315 8 7 0 -0.512309 7.354857 6.481344 9 7 0 3.797515 4.318693 12.037539 10 6 0 3.081209 11.665005 5.595292 11 6 0 1.545119 12.094496 4.239605 12 6 0 -0.121053 10.396261 5.121112 13 6 0 -0.070322 9.166335 4.161244 14 6 0 -1.365474 8.292519 4.345382 15 6 0 -1.340425 7.063828 3.416342 16 6 0 -1.496253 7.844025 5.778862 17 6 0 -2.218056 7.248350 8.039224 18 6 0 -0.891392 7.017028 7.769969 19 6 0 3.001392 4.783910 11.311321 20 6 0 0.107595 6.453034 8.692941 21 6 0 -0.129305 6.388434 10.076937 22 6 0 0.812685 5.841100 10.936703 23 6 0 2.026359 5.349286 10.426492 24 6 0 2.277662 5.418929 9.046559 25 6 0 1.327132 5.965020 8.193722 26 6 0 0.043811 9.657250 2.718532 27 6 0 1.171401 9.352041 1.950541 28 6 0 1.279088 9.838995 0.653535 29 6 0 0.298991 10.634412 0.072237 30 6 0 -0.830836 10.947312 0.827538 31 6 0 -0.935414 10.457103 2.121357 32 1 0 4.034534 11.694644 6.104345 33 1 0 0.927110 12.477674 3.440048 34 1 0 0.968800 8.014607 5.317348 35 1 0 -2.229690 8.913447 4.097359 36 1 0 -2.764237 7.041017 8.947329 37 1 0 -1.049693 6.787025 10.490702 38 1 0 0.622505 5.798505 12.003607 39 1 0 3.215325 5.042908 8.651979 40 1 0 1.519609 6.013063 7.128511 41 1 0 1.961333 8.746847 2.373953 42 1 0 0.425198 10.995674 -0.941593 43 1 0 -1.629988 11.563249 0.431337 44 1 0 -0.947175 11.054634 4.847952 45 1 0 -0.263372 10.057557 6.147581 46 1 0 -0.443704 6.472549 3.611351 47 1 0 -2.221769 6.438496 3.582012 48 1 0 -1.328901 7.377446 2.369729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876449 0.000000 3 F 8.765308 5.440923 0.000000 4 O 4.685681 4.251980 4.810712 0.000000 5 N 5.463303 3.914734 5.563231 2.832464 0.000000 6 N 5.939784 5.222489 6.201695 3.086765 1.360877 7 N 7.662193 5.385607 5.456082 4.402226 2.199180 8 N 2.570347 5.242496 7.478530 2.800288 4.349722 9 N 9.397033 12.681188 13.253087 9.051722 10.091743 10 C 7.229398 5.892992 6.090855 4.006035 2.089733 11 C 6.634920 4.074942 5.079560 3.731325 1.354254 12 C 4.103643 3.018609 5.821127 2.433416 1.447436 13 C 4.054578 2.885782 4.896927 1.409356 2.494780 14 C 2.863799 3.000219 5.914647 2.449263 3.858231 15 C 3.748245 3.839719 5.658014 2.942548 5.055979 16 C 1.755034 4.203514 7.210337 2.961559 4.264475 17 C 1.729979 6.299004 9.591206 5.024393 5.908985 18 C 2.560516 6.321180 8.853129 4.118926 5.308321 19 C 8.226302 11.553672 12.342310 8.008529 9.084759 20 C 4.004510 7.603406 9.555834 4.787638 5.992370 21 C 4.727986 8.691500 10.908910 6.116920 6.992534 22 C 6.104931 9.917846 11.708444 6.998412 7.888557 23 C 6.798087 10.192764 11.299057 6.795239 7.920613 24 C 6.321555 9.284521 9.996367 5.625061 7.048124 25 C 5.002565 7.964755 9.056111 4.490232 6.035084 26 C 5.279529 2.385411 3.633960 2.362596 3.011999 27 C 6.458693 3.638630 2.355019 2.655989 3.631015 28 C 7.625702 4.093228 1.347700 4.044686 4.643959 29 C 7.854850 3.629991 2.357003 4.958024 5.126041 30 C 6.921495 2.353764 3.618491 4.807670 4.705675 31 C 5.596622 1.365775 4.075424 3.691016 3.687602 32 H 8.011922 6.967405 6.745431 4.734486 3.132048 33 H 6.828011 3.475467 4.804110 4.201162 2.141376 34 H 4.202356 4.795870 5.765958 0.975188 3.142478 35 H 2.855513 2.270768 6.238649 3.366129 4.147707 36 H 2.465336 7.207529 10.669625 6.086859 6.831353 37 H 4.452889 8.698545 11.431659 6.625288 7.258531 38 H 6.804190 10.777826 12.753378 8.022690 8.741475 39 H 7.145540 9.728048 9.839676 5.801507 7.363951 40 H 4.940866 7.350514 8.052702 3.629508 5.531969 41 H 6.616526 4.527146 2.594895 2.261557 3.733579 42 H 8.889480 4.520049 2.593335 6.000507 6.089522 43 H 7.344415 2.558531 4.520395 5.773831 5.438425 44 H 4.165184 2.311488 6.124589 3.369010 2.082028 45 H 3.517613 3.835903 6.770870 2.742678 2.043009 46 H 4.241726 4.673947 5.550900 2.586776 5.149445 47 H 3.506839 4.420565 6.633009 3.931037 5.969530 48 H 4.640016 3.520902 4.928230 3.328128 5.260950 6 7 8 9 10 6 N 0.000000 7 N 2.273554 0.000000 8 N 4.399897 6.381072 0.000000 9 N 9.062676 11.121821 7.659255 0.000000 10 C 1.324953 1.364627 5.681182 9.797139 0.000000 11 C 2.218020 1.321901 5.632280 11.240293 2.093304 12 C 2.437622 3.611297 3.354616 10.006446 3.476929 13 C 3.307348 4.369977 2.976519 10.024761 4.269894 14 C 4.619305 5.880636 2.483834 10.080527 5.719171 15 C 5.734119 6.877771 3.188214 10.404770 6.743107 16 C 4.701861 6.416125 1.304189 8.923171 5.965462 17 C 5.994915 8.031544 2.312554 7.794646 7.318596 18 C 5.186640 7.323325 1.385059 6.890501 6.489565 19 C 8.121491 10.245755 6.502657 1.173725 8.945883 20 C 5.539510 7.783421 2.467535 5.418234 6.752958 21 C 6.454994 8.726150 3.742854 4.852598 7.631169 22 C 7.161705 9.421919 4.888486 3.526864 8.221602 23 C 7.070580 9.269275 5.102093 2.606643 8.021316 24 C 6.237504 8.380088 4.255830 3.530783 7.181253 25 C 5.419171 7.597291 2.871834 4.856760 6.505263 26 C 4.048625 4.312044 4.446238 11.376923 4.640325 27 C 4.408525 4.340947 5.229894 11.574912 4.720315 28 C 5.493220 4.906820 6.583571 12.900069 5.568026 29 C 6.190879 5.412705 7.245021 13.974850 6.269529 30 C 5.940858 5.385072 6.706170 13.821156 6.208917 31 C 4.938428 4.857723 5.367721 12.586157 5.446146 32 H 2.102956 2.154291 6.296798 9.469088 1.081130 33 H 3.245741 2.150457 6.129002 12.195288 3.153673 34 H 3.131796 4.862539 1.995956 8.174495 4.226692 35 H 5.116305 6.153796 3.325956 10.976585 6.166078 36 H 6.859592 8.926552 3.354215 7.747066 8.172310 37 H 6.840561 9.080129 4.084871 5.655156 8.051339 38 H 7.996671 10.244490 5.848541 3.503096 9.029260 39 H 6.485961 8.495352 4.894080 3.510762 7.294757 40 H 5.007078 7.063028 2.519510 5.670829 6.060842 41 H 4.185357 4.363608 4.992714 10.787261 4.488518 42 H 7.133118 6.127992 8.320725 14.980403 7.087543 43 H 6.736230 6.084788 7.454015 14.718876 6.990863 44 H 3.270078 3.999573 4.067607 10.935043 4.142336 45 H 2.509072 4.204865 2.734584 9.171530 3.751684 46 H 5.599922 6.858557 3.003336 9.676139 6.581992 47 H 6.636684 7.883319 3.488279 10.593454 7.713058 48 H 6.082848 6.880142 4.191981 11.362335 6.945249 11 12 13 14 15 11 C 0.000000 12 C 2.537161 0.000000 13 C 3.345134 1.560974 0.000000 14 C 4.789339 2.564385 1.573175 0.000000 15 C 5.857623 3.936778 2.566822 1.540593 0.000000 16 C 5.448465 2.972830 2.529520 1.507686 2.492888 17 C 7.216905 4.777252 4.830130 3.932131 4.709068 18 C 6.646859 4.362233 4.279787 3.685028 4.376974 19 C 10.274949 8.920025 8.931108 8.938913 9.294090 20 C 7.329719 5.325343 5.284878 4.945190 5.505664 21 C 8.332904 6.373613 6.535720 6.164769 6.803418 22 C 9.191983 7.445969 7.598930 7.362021 7.917499 23 C 9.165535 7.630884 7.630156 7.559567 7.963486 24 C 8.258730 6.777670 6.589567 6.605379 6.891705 25 C 7.297468 5.583374 5.334996 5.241860 5.580914 26 C 3.241568 2.519069 1.528215 2.548571 3.021404 27 C 3.591732 3.579575 2.542355 3.646037 3.700508 28 C 4.244757 4.714890 3.818037 4.797399 4.711317 29 C 4.588206 5.071912 4.360231 5.149240 5.159437 30 C 4.313165 4.386597 3.855367 4.439481 4.695001 31 C 3.649805 3.108925 2.564294 3.133155 3.654495 32 H 3.135972 4.463345 5.197868 6.620309 7.586831 33 H 1.080765 2.873483 3.532699 4.857066 5.869583 34 H 4.259010 2.626512 1.934639 2.543774 3.138523 35 H 4.938471 2.773654 2.175064 1.092674 2.162329 36 H 8.140692 5.734459 5.889038 4.969981 5.711355 37 H 8.601076 6.536165 6.832446 6.334918 7.085741 38 H 10.038448 8.310293 8.562999 8.295817 8.899172 39 H 8.484311 7.228888 6.925665 7.077462 7.228477 40 H 6.732775 5.092529 4.612557 4.611446 4.802510 41 H 3.854951 3.821490 2.738247 3.893660 3.849770 42 H 5.413543 6.116705 5.443433 6.202069 6.129309 43 H 4.986625 5.062878 4.699995 5.107581 5.407299 44 H 2.768200 1.091123 2.192285 2.838455 4.258014 45 H 3.325678 1.090235 2.185653 2.752800 4.193104 46 H 5.996366 4.216515 2.774577 2.168122 1.091672 47 H 6.827313 4.737693 3.522121 2.180224 1.093276 48 H 5.831551 4.259372 2.827308 2.177591 1.092651 16 17 18 19 20 16 C 0.000000 17 C 2.446439 0.000000 18 C 2.239261 1.373334 0.000000 19 C 7.758944 6.634962 5.716796 0.000000 20 C 3.605418 2.543329 1.472392 4.244520 0.000000 21 C 4.739276 3.042139 2.509583 3.728199 1.405610 22 C 5.995517 4.422797 3.783502 2.459355 2.430244 23 C 6.342947 5.226907 4.283894 1.432921 2.811604 24 C 5.549898 4.957115 3.771804 2.460931 2.429735 25 C 4.163377 3.773482 2.491613 3.730629 1.405222 26 C 3.876236 6.263274 5.776019 10.311777 6.779722 27 C 4.903727 7.279148 6.600996 10.575486 7.415921 28 C 6.160472 8.572623 7.957269 11.920933 8.801658 29 C 6.601116 9.015200 8.588222 12.955630 9.583167 30 C 5.881223 8.222841 7.977980 12.750812 9.107346 31 C 4.529908 6.852913 6.613840 11.495173 7.765703 32 H 6.747060 7.912533 6.994222 8.714255 7.042454 33 H 5.728302 7.641356 7.202348 11.200607 8.034972 34 H 2.513678 4.260494 3.235866 7.106092 3.817697 35 H 2.123452 4.279133 4.344596 9.821331 5.712784 36 H 3.505964 1.079794 2.212307 6.627630 2.942423 37 H 4.849546 2.754567 2.735022 4.593166 2.163980 38 H 6.886271 5.087944 4.658366 2.677268 3.413803 39 H 6.188701 5.895852 4.641143 2.680476 3.412934 40 H 3.777485 4.040479 2.689301 4.604606 2.152858 41 H 4.935929 7.197783 6.344076 9.831741 6.973344 42 H 7.667424 10.083864 9.667179 13.977006 10.656486 43 H 6.515101 8.766078 8.664247 13.630230 9.868515 44 H 3.387639 5.127100 4.984332 9.833022 6.088613 45 H 2.560405 3.910338 3.503051 8.070579 4.428211 46 H 2.772527 4.832830 4.217936 8.602891 5.111445 47 H 2.707034 4.530189 4.432109 9.474243 5.616737 48 H 3.444981 5.740247 5.429909 10.267908 6.549890 21 22 23 24 25 21 C 0.000000 22 C 1.387847 0.000000 23 C 2.418451 1.405418 0.000000 24 C 2.791973 2.428380 1.404357 0.000000 25 C 2.418054 2.793556 2.419361 1.388904 0.000000 26 C 8.053648 9.093541 9.049955 7.937089 6.727345 27 C 8.747177 9.654351 9.412478 8.188202 7.104469 28 C 10.133630 11.042837 10.780844 9.538186 8.477289 29 C 10.876846 11.885972 11.752742 10.566686 9.424373 30 C 10.335710 11.444203 11.473508 10.381623 9.150996 31 C 8.971908 10.103151 10.190052 9.146884 7.884893 32 H 7.827829 8.245967 7.935824 7.150373 6.672640 33 H 9.068801 10.012844 10.041547 9.114979 8.072924 34 H 5.148199 6.027077 5.858816 4.728391 3.550033 35 H 6.822218 8.091476 8.418737 7.551322 6.174496 36 H 2.940195 4.265183 5.291473 5.297336 4.297091 37 H 1.084984 2.135918 3.396073 3.876665 3.406040 38 H 2.150650 1.084559 2.158679 3.409950 3.878073 39 H 3.876531 3.410242 2.157870 1.084572 2.150712 40 H 3.398975 3.877065 3.402069 2.146287 1.083526 41 H 8.322790 9.115011 8.740196 7.463161 6.481549 42 H 11.955841 12.954293 12.793701 11.588568 10.467805 43 H 11.048455 12.209519 12.324177 11.280268 10.016953 44 H 7.055822 8.206762 8.515458 7.732338 6.501602 45 H 5.377757 6.470865 6.761639 6.031401 4.844095 46 H 6.473772 7.459090 7.335467 6.169071 4.938782 47 H 6.823852 7.978488 8.128953 7.151620 5.838385 48 H 7.862457 8.963247 8.960058 7.837292 6.555025 26 27 28 29 30 26 C 0.000000 27 C 1.398006 0.000000 28 C 2.413122 1.389585 0.000000 29 C 2.832462 2.435898 1.389670 0.000000 30 C 2.450536 2.795528 2.389649 1.394595 0.000000 31 C 1.398308 2.385164 2.727742 2.398768 1.387519 32 H 5.616099 5.562320 6.383357 7.173890 7.216302 33 H 3.042301 3.471006 3.853721 3.890282 3.501084 34 H 3.210564 3.628383 5.017552 5.901119 5.656664 35 H 2.761017 4.045814 5.002808 5.055448 4.096966 36 H 7.316264 8.353749 9.641794 10.053015 9.215649 37 H 8.357067 9.189500 10.559716 11.187750 10.522957 38 H 10.071614 10.676752 12.065687 12.878208 12.390599 39 H 8.158213 8.225298 9.525050 10.648093 10.604494 40 H 5.908129 6.171013 7.524688 8.522780 8.341084 41 H 2.150455 1.081448 2.148974 3.409425 3.876810 42 H 3.915783 3.409221 2.147432 1.083647 2.170204 43 H 3.415508 3.878814 3.388974 2.170864 1.083973 44 H 2.732978 3.972679 4.901751 4.953481 4.023529 45 H 3.465975 4.491266 5.710648 6.128525 5.423702 46 H 3.343219 3.695718 4.801005 5.513441 5.284221 47 H 4.029742 4.760677 5.691693 6.023160 5.463629 48 H 2.683935 3.213449 3.975696 4.305384 3.920506 31 32 33 34 35 31 C 0.000000 32 H 6.488149 0.000000 33 H 3.048056 4.167457 0.000000 34 H 4.450413 4.853943 4.842000 0.000000 35 H 2.821810 7.141677 4.806367 3.539297 0.000000 36 H 7.849085 8.715624 8.573997 5.297188 5.226274 37 H 9.139391 8.317104 9.273778 5.687254 6.840241 38 H 11.035783 9.011531 10.864558 7.052453 8.963629 39 H 9.444107 7.169877 9.363541 4.999763 8.085408 40 H 7.130794 6.297153 7.466393 2.754974 5.626487 41 H 3.373414 5.186858 4.015625 3.191374 4.534596 42 H 3.394552 7.947396 4.652635 6.953892 6.064251 43 H 2.135921 8.017923 4.053056 6.574166 4.562983 44 H 2.791326 5.177409 2.742295 3.623956 2.606323 45 H 4.101434 4.599339 3.821643 2.526099 3.062484 46 H 4.282351 7.317097 6.161980 2.698803 3.063320 47 H 4.465134 8.551642 6.812287 3.959197 2.528048 48 H 3.114612 7.832751 5.678687 3.791287 2.481013 36 37 38 39 40 36 H 0.000000 37 H 2.320814 0.000000 38 H 4.728076 2.462174 0.000000 39 H 6.311484 4.961172 4.304306 0.000000 40 H 4.766143 4.301704 4.961591 2.477420 0.000000 41 H 8.273459 8.876305 10.159498 7.396301 5.502228 42 H 11.117670 12.271324 13.950903 11.629998 9.547290 43 H 9.708719 11.150779 13.123393 11.557286 9.250766 44 H 6.017950 7.075565 9.016329 8.242444 6.058335 45 H 4.815852 5.493394 7.295022 6.596972 4.527602 46 H 5.846425 6.913146 8.486524 6.390641 4.054151 47 H 5.426226 7.016070 8.911944 7.564008 5.172674 48 H 6.740786 8.147193 9.955533 8.097328 5.711528 41 42 43 44 45 41 H 0.000000 42 H 4.290663 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.461611 5.950270 4.497934 0.000000 45 H 4.572476 7.184051 6.067141 1.775046 0.000000 46 H 3.533806 6.476338 6.118413 4.772648 4.395140 47 H 4.928106 6.945308 6.044836 4.953375 4.849233 48 H 3.563834 5.208963 4.622658 4.450732 4.752948 46 47 48 46 H 0.000000 47 H 1.778633 0.000000 48 H 1.773143 1.774393 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319441 0.0727125 0.0650511 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0077404148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9491109458 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000512 -0.000243 0.000372 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157151 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001479 -0.000015318 0.000008729 2 9 0.000000289 0.000001874 0.000002828 3 9 -0.000001851 0.000001609 0.000002639 4 8 0.000006281 0.000017739 0.000033932 5 7 -0.000025764 0.000037066 0.000011313 6 7 0.000010721 -0.000018035 -0.000015275 7 7 -0.000002600 -0.000003187 -0.000002059 8 7 0.000001212 -0.000010490 -0.000004765 9 7 -0.015868963 0.009271421 -0.014472832 10 6 0.000001084 -0.000001945 0.000000029 11 6 0.000000416 0.000002611 -0.000001881 12 6 0.000008119 -0.000007587 -0.000012297 13 6 0.000004122 -0.000023448 -0.000000872 14 6 -0.000013250 0.000004135 -0.000006171 15 6 -0.000004450 -0.000002375 0.000000429 16 6 0.000008619 0.000008756 0.000003981 17 6 -0.000014039 0.000002527 0.000001239 18 6 0.000021698 -0.000007077 0.000003429 19 6 0.015524246 -0.009068617 0.014159961 20 6 -0.000043481 0.000026378 -0.000040786 21 6 0.000029294 -0.000038321 0.000072070 22 6 -0.000235692 0.000098639 0.000091454 23 6 0.000445609 -0.000263651 0.000410032 24 6 0.000041840 0.000013659 -0.000269107 25 6 0.000079118 -0.000015339 0.000026645 26 6 0.000021562 0.000012085 0.000004505 27 6 -0.000004894 -0.000011451 -0.000003577 28 6 0.000002203 -0.000002581 -0.000002480 29 6 0.000003559 0.000007093 0.000003184 30 6 -0.000002458 -0.000005604 -0.000002515 31 6 0.000002478 0.000001456 -0.000000054 32 1 -0.000000868 0.000000974 0.000000882 33 1 -0.000002834 0.000005603 0.000004515 34 1 -0.000011037 -0.000020810 -0.000017491 35 1 0.000008092 0.000008938 -0.000006768 36 1 0.000000422 0.000011514 0.000004984 37 1 0.000003003 -0.000009179 0.000005915 38 1 0.000004214 -0.000000315 -0.000010402 39 1 -0.000008514 0.000003686 0.000006611 40 1 0.000005669 -0.000006216 0.000003107 41 1 0.000003003 0.000004721 0.000001499 42 1 -0.000002408 -0.000005019 -0.000001972 43 1 0.000000839 0.000000770 0.000000274 44 1 -0.000013809 -0.000016631 0.000000408 45 1 0.000018799 0.000010777 0.000006652 46 1 0.000004115 0.000003649 -0.000005470 47 1 0.000004172 -0.000004790 0.000004209 48 1 -0.000006404 0.000000306 0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868963 RMS 0.002727950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393211 RMS 0.001451281 Search for a local minimum. Step number 163 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312034 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 0.00001 0.00000 0.00002 0.00002 3.31655 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58094 0.00000 0.00000 0.00000 0.00000 2.58094 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66330 0.00000 0.00000 0.00000 0.00000 2.66330 R6 1.84284 -0.00001 0.00000 -0.00001 -0.00001 1.84282 R7 2.57168 0.00000 0.00000 0.00000 0.00000 2.57169 R8 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50380 -0.00000 0.00000 -0.00000 -0.00000 2.50380 R11 2.57877 0.00000 0.00000 0.00000 0.00000 2.57877 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61738 -0.00000 0.00000 -0.00000 -0.00000 2.61738 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94981 0.00000 0.00000 0.00000 0.00000 2.94981 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97287 0.00000 0.00000 0.00001 0.00001 2.97288 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91130 0.00000 0.00000 0.00000 0.00000 2.91130 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78242 -0.00003 0.00000 -0.00007 -0.00007 2.78235 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65622 0.00007 0.00000 0.00015 0.00015 2.65636 R34 2.65548 0.00007 0.00000 0.00014 0.00014 2.65562 R35 2.62265 -0.00007 0.00000 -0.00015 -0.00015 2.62250 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65385 0.00020 0.00000 0.00043 0.00043 2.65428 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R43 2.64185 0.00000 0.00000 0.00000 0.00000 2.64185 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86822 0.00000 0.00000 0.00000 0.00000 1.86823 A3 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A4 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A5 2.26498 0.00000 0.00000 0.00000 0.00000 2.26499 A6 1.78299 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78653 0.00000 0.00000 0.00000 0.00000 1.78653 A8 1.96723 -0.00001 0.00000 -0.00001 -0.00001 1.96721 A9 2.01419 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A13 2.14234 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95464 A16 1.90940 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A17 1.85674 -0.00000 0.00000 -0.00000 -0.00000 1.85673 A18 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A19 1.91602 0.00000 0.00000 0.00000 0.00000 1.91602 A20 1.90110 0.00000 0.00000 0.00000 0.00000 1.90110 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A22 1.92493 0.00000 0.00000 0.00001 0.00001 1.92494 A23 1.86768 0.00000 0.00000 0.00000 0.00000 1.86768 A24 1.91656 -0.00000 0.00000 -0.00000 -0.00000 1.91656 A25 1.90692 0.00000 0.00000 0.00000 0.00000 1.90693 A26 1.92881 -0.00000 0.00000 -0.00001 -0.00001 1.92880 A27 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A28 1.92616 0.00000 0.00000 0.00001 0.00001 1.92617 A29 1.88487 -0.00000 0.00000 -0.00001 -0.00001 1.88486 A30 1.91508 -0.00000 0.00000 -0.00001 -0.00001 1.91507 A31 1.90625 0.00000 0.00000 0.00000 0.00000 1.90625 A32 1.89257 0.00000 0.00000 0.00000 0.00000 1.89257 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89423 0.00000 0.00000 0.00000 0.00000 1.89423 A39 1.98101 0.00000 0.00000 0.00000 0.00000 1.98101 A40 2.13907 -0.00000 0.00000 -0.00001 -0.00001 2.13906 A41 2.16308 0.00000 0.00000 0.00001 0.00001 2.16308 A42 1.93158 -0.00001 0.00000 -0.00002 -0.00002 1.93156 A43 2.11026 0.00000 0.00000 0.00000 0.00000 2.11026 A44 2.24104 0.00001 0.00000 0.00001 0.00001 2.24105 A45 1.98856 0.00001 0.00000 0.00002 0.00002 1.98858 A46 2.08397 -0.00000 0.00000 -0.00001 -0.00001 2.08396 A47 2.21060 -0.00000 0.00000 -0.00001 -0.00001 2.21059 A48 2.11819 -0.00002 0.00000 -0.00004 -0.00004 2.11815 A49 2.09342 -0.00002 0.00000 -0.00005 -0.00005 2.09337 A50 2.07157 0.00004 0.00000 0.00009 0.00009 2.07166 A51 2.11029 0.00001 0.00000 0.00003 0.00003 2.11032 A52 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A53 2.07648 -0.00002 0.00000 -0.00003 -0.00003 2.07645 A54 2.09353 -0.00004 0.00000 -0.00009 -0.00009 2.09345 A55 2.10120 0.00002 0.00000 0.00005 0.00005 2.10125 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09967 -0.00000 0.00000 -0.00001 -0.00001 2.09966 A59 2.08736 0.00001 0.00000 0.00002 0.00002 2.08738 A60 2.09484 -0.00004 0.00000 -0.00009 -0.00009 2.09476 A61 2.08863 0.00002 0.00000 0.00004 0.00004 2.08867 A62 2.09971 0.00002 0.00000 0.00005 0.00005 2.09976 A63 2.10871 0.00001 0.00000 0.00003 0.00003 2.10874 A64 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A65 2.09384 -0.00002 0.00000 -0.00003 -0.00003 2.09381 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10450 A67 2.13486 -0.00000 0.00000 -0.00001 -0.00001 2.13485 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 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0.00000 0.01296 D29 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D30 0.90166 0.00002 0.00000 0.00004 0.00004 0.90170 D31 3.02228 0.00002 0.00000 0.00004 0.00004 3.02232 D32 -1.14280 0.00002 0.00000 0.00003 0.00003 -1.14276 D33 3.03203 0.00002 0.00000 0.00003 0.00003 3.03206 D34 -1.13055 0.00002 0.00000 0.00004 0.00004 -1.13051 D35 0.98757 0.00001 0.00000 0.00003 0.00003 0.98760 D36 -1.15674 0.00002 0.00000 0.00004 0.00004 -1.15670 D37 0.96388 0.00002 0.00000 0.00004 0.00004 0.96392 D38 3.08199 0.00002 0.00000 0.00003 0.00003 3.08202 D39 -1.01843 0.00000 0.00000 0.00000 0.00000 -1.01843 D40 1.10919 0.00000 0.00000 0.00000 0.00000 1.10919 D41 -3.10798 0.00000 0.00000 0.00000 0.00000 -3.10798 D42 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D43 -1.00747 -0.00000 0.00000 -0.00000 -0.00000 -1.00747 D44 1.05854 0.00000 0.00000 0.00000 0.00000 1.05855 D45 1.04317 0.00000 0.00000 0.00000 0.00000 1.04317 D46 -3.11240 0.00000 0.00000 0.00000 0.00000 -3.11240 D47 -1.04638 0.00000 0.00000 0.00000 0.00000 -1.04638 D48 -0.03520 0.00001 0.00000 0.00001 0.00001 -0.03519 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.04101 0.00001 0.00000 0.00001 0.00001 2.04102 D51 -1.06407 0.00000 0.00000 0.00000 0.00000 -1.06407 D52 -2.13150 0.00001 0.00000 0.00001 0.00001 -2.13149 D53 1.04660 -0.00000 0.00000 -0.00000 -0.00000 1.04660 D54 0.99860 -0.00000 0.00000 -0.00001 -0.00001 0.99860 D55 3.09755 -0.00000 0.00000 -0.00001 -0.00001 3.09755 D56 -1.08876 -0.00000 0.00000 -0.00001 -0.00001 -1.08877 D57 -1.13546 -0.00001 0.00000 -0.00001 -0.00001 -1.13548 D58 0.96349 -0.00001 0.00000 -0.00001 -0.00001 0.96347 D59 3.06036 -0.00001 0.00000 -0.00001 -0.00001 3.06034 D60 3.07535 -0.00001 0.00000 -0.00001 -0.00001 3.07534 D61 -1.10888 -0.00001 0.00000 -0.00001 -0.00001 -1.10889 D62 0.98799 -0.00001 0.00000 -0.00001 -0.00001 0.98798 D63 2.35413 0.00001 0.00000 0.00002 0.00002 2.35414 D64 -0.79632 0.00000 0.00000 0.00001 0.00001 -0.79631 D65 -1.78795 0.00001 0.00000 0.00002 0.00002 -1.78793 D66 1.34479 0.00000 0.00000 0.00001 0.00001 1.34479 D67 0.29283 0.00001 0.00000 0.00002 0.00002 0.29285 D68 -2.85761 0.00000 0.00000 0.00001 0.00001 -2.85761 D69 -0.01302 0.00000 0.00000 0.00000 0.00000 -0.01302 D70 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D71 3.10138 0.00001 0.00000 0.00002 0.00002 3.10139 D72 -0.02884 0.00001 0.00000 0.00002 0.00002 -0.02882 D73 2.87639 0.00002 0.00000 0.00004 0.00004 2.87644 D74 -0.26573 0.00002 0.00000 0.00004 0.00004 -0.26569 D75 -0.27714 0.00002 0.00000 0.00004 0.00004 -0.27710 D76 2.86393 0.00002 0.00000 0.00004 0.00004 2.86397 D77 3.12879 0.00000 0.00000 0.00000 0.00000 3.12879 D78 -0.03418 0.00000 0.00000 0.00000 0.00000 -0.03417 D79 -0.01228 0.00000 0.00000 0.00000 0.00000 -0.01228 D80 3.10793 0.00000 0.00000 0.00001 0.00001 3.10794 D81 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13203 D82 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D83 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D84 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D85 0.00658 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D86 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D87 -3.11388 -0.00000 0.00000 -0.00001 -0.00001 -3.11389 D88 0.01759 -0.00000 0.00000 -0.00001 -0.00001 0.01759 D89 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D90 0.00253 0.00000 0.00000 0.00000 0.00000 0.00253 D91 0.00970 -0.00000 0.00000 -0.00000 -0.00000 0.00969 D92 -3.12902 -0.00000 0.00000 -0.00000 -0.00000 -3.12902 D93 3.13876 0.00000 0.00000 0.00000 0.00000 3.13877 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D96 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D97 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D98 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D99 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D100 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D101 -3.10802 -0.00001 0.00000 -0.00001 -0.00001 -3.10803 D102 0.02125 -0.00001 0.00000 -0.00001 -0.00001 0.02124 D103 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D104 3.12819 -0.00000 0.00000 -0.00000 -0.00000 3.12819 D105 -0.02639 0.00001 0.00000 0.00001 0.00001 -0.02637 D106 3.10539 0.00001 0.00000 0.00002 0.00002 3.10540 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D109 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D110 0.00238 -0.00000 0.00000 -0.00000 -0.00000 0.00238 D111 0.01284 0.00000 0.00000 0.00000 0.00000 0.01285 D112 -3.12681 0.00000 0.00000 0.00000 0.00000 -3.12681 D113 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D114 -0.00174 0.00000 0.00000 0.00001 0.00001 -0.00173 D115 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D116 3.13792 0.00000 0.00000 0.00001 0.00001 3.13792 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D118 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D119 -3.13987 -0.00000 0.00000 -0.00001 -0.00001 -3.13987 D120 0.00179 -0.00000 0.00000 -0.00001 -0.00001 0.00178 D121 3.13357 -0.00000 0.00000 -0.00000 -0.00000 3.13357 D122 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D123 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D124 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032683 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.640581D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012106 7.923161 6.659450 2 9 0 -2.051103 10.791658 2.834838 3 9 0 2.376197 9.529159 -0.064943 4 8 0 1.080577 8.396834 4.427519 5 7 0 1.116923 11.146378 5.106954 6 7 0 2.111473 10.852393 5.988108 7 7 0 2.785310 12.454503 4.522422 8 7 0 -0.511736 7.354565 6.481787 9 7 0 3.780220 4.329312 12.020945 10 6 0 3.081487 11.664983 5.595338 11 6 0 1.545186 12.094405 4.239865 12 6 0 -0.120733 10.396010 5.121537 13 6 0 -0.070008 9.166092 4.161656 14 6 0 -1.365098 8.292199 4.345894 15 6 0 -1.340052 7.063512 3.416846 16 6 0 -1.495749 7.843680 5.779378 17 6 0 -2.217406 7.247932 8.039775 18 6 0 -0.890736 7.016699 7.770426 19 6 0 3.001981 4.784007 11.311144 20 6 0 0.108315 6.452767 8.693310 21 6 0 -0.128589 6.388107 10.077380 22 6 0 0.813370 5.840869 10.937113 23 6 0 2.027253 5.349109 10.426734 24 6 0 2.278544 5.418838 9.046572 25 6 0 1.327919 5.964872 8.193930 26 6 0 0.043969 9.657016 2.718937 27 6 0 1.171502 9.351869 1.950837 28 6 0 1.279030 9.838822 0.653818 29 6 0 0.298828 10.634179 0.072614 30 6 0 -0.830941 10.947018 0.828026 31 6 0 -0.935360 10.456810 2.121858 32 1 0 4.034878 11.694678 6.104264 33 1 0 0.927043 12.477563 3.440402 34 1 0 0.969273 8.014399 5.317649 35 1 0 -2.229366 8.913083 4.097939 36 1 0 -2.763521 7.040564 8.947914 37 1 0 -1.049006 6.786603 10.491160 38 1 0 0.623216 5.798222 12.004007 39 1 0 3.216203 5.042927 8.651913 40 1 0 1.520302 6.012995 7.128708 41 1 0 1.961512 8.746723 2.374174 42 1 0 0.424909 10.995438 -0.941233 43 1 0 -1.630169 11.562906 0.431902 44 1 0 -0.946941 11.054315 4.848471 45 1 0 -0.262908 10.057289 6.148021 46 1 0 -0.443279 6.472287 3.611777 47 1 0 -2.221343 6.438124 3.582585 48 1 0 -1.328633 7.377139 2.370236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876418 0.000000 3 F 8.765301 5.440921 0.000000 4 O 4.685716 4.251968 4.810718 0.000000 5 N 5.463356 3.914681 5.563244 2.832480 0.000000 6 N 5.939879 5.222437 6.201650 3.086739 1.360879 7 N 7.662243 5.385525 5.456091 4.402249 2.199177 8 N 2.570353 5.242470 7.478549 2.800322 4.349775 9 N 9.370009 12.655070 13.231719 9.027343 10.068208 10 C 7.229484 5.892923 6.090810 4.006026 2.089732 11 C 6.634951 4.074868 5.079610 3.731368 1.354255 12 C 4.103680 3.018586 5.821140 2.433415 1.447432 13 C 4.054601 2.885767 4.896926 1.409356 2.494779 14 C 2.863803 3.000198 5.914629 2.449272 3.858235 15 C 3.748232 3.839713 5.657983 2.942558 5.055985 16 C 1.755044 4.203488 7.210333 2.961580 4.264508 17 C 1.729965 6.298970 9.591227 5.024446 5.909067 18 C 2.560498 6.321138 8.853152 4.118965 5.308392 19 C 8.225679 11.553065 12.341938 8.008034 9.084338 20 C 4.004456 7.603339 9.555861 4.787658 5.992431 21 C 4.727928 8.691475 10.909028 6.117026 6.992681 22 C 6.104802 9.917781 11.708594 6.998513 7.888684 23 C 6.798037 10.192704 11.299109 6.795249 7.920675 24 C 6.321468 9.284325 9.996199 5.624877 7.048026 25 C 5.002534 7.964642 9.056048 4.490153 6.035060 26 C 5.279535 2.385409 3.633955 2.362597 3.011985 27 C 6.458700 3.638631 2.355015 2.655995 3.631021 28 C 7.625695 4.093230 1.347696 4.044692 4.643964 29 C 7.854827 3.629994 2.357001 4.958028 5.126032 30 C 6.921466 2.353769 3.618488 4.807670 4.705650 31 C 5.596605 1.365777 4.075420 3.691012 3.687569 32 H 8.012026 6.967335 6.745355 4.734464 3.132048 33 H 6.828012 3.475390 4.804226 4.201229 2.141379 34 H 4.202396 4.795852 5.765955 0.975180 3.142529 35 H 2.855514 2.270737 6.238618 3.366134 4.147694 36 H 2.465328 7.207492 10.669649 6.086915 6.831437 37 H 4.452811 8.698502 11.431752 6.625384 7.258689 38 H 6.804059 10.777757 12.753525 8.022789 8.741617 39 H 7.145452 9.727835 9.839485 5.801301 7.363818 40 H 4.940815 7.350366 8.052614 3.629390 5.531891 41 H 6.616549 4.527146 2.594891 2.261569 3.733599 42 H 8.889451 4.520052 2.593334 6.000511 6.089518 43 H 7.344375 2.558536 4.520393 5.773829 5.438393 44 H 4.165174 2.311468 6.124621 3.369010 2.082024 45 H 3.517691 3.835899 6.770873 2.742661 2.043006 46 H 4.241723 4.673939 5.550872 2.586784 5.149457 47 H 3.506813 4.420561 6.632973 3.931047 5.969537 48 H 4.639997 3.520903 4.928190 3.328135 5.260944 6 7 8 9 10 6 N 0.000000 7 N 2.273554 0.000000 8 N 4.399971 6.381142 0.000000 9 N 9.040488 11.101190 7.632516 0.000000 10 C 1.324952 1.364628 5.681263 9.776949 0.000000 11 C 2.218024 1.321899 5.632337 11.217720 2.093306 12 C 2.437617 3.611290 3.354631 9.981186 3.476923 13 C 3.307325 4.369969 2.976535 9.999356 4.269873 14 C 4.619308 5.880630 2.483833 10.054112 5.719169 15 C 5.734111 6.877767 3.188211 10.378996 6.743098 16 C 4.701912 6.416158 1.304183 8.896279 5.965511 17 C 5.995054 8.031644 2.312576 7.767855 7.318735 18 C 5.186758 7.323424 1.385057 6.863439 6.489692 19 C 8.121147 10.245496 6.502051 1.147266 8.945647 20 C 5.539627 7.783536 2.467496 5.391206 6.753101 21 C 6.455221 8.726369 3.742877 4.826476 7.631429 22 C 7.161920 9.422153 4.888467 3.501670 8.221875 23 C 7.070688 9.269421 5.102051 2.579610 8.021475 24 C 6.237438 8.380055 4.255682 3.505565 7.181230 25 C 5.419176 7.597319 2.871761 4.830619 6.505301 26 C 4.048578 4.312011 4.446249 11.352152 4.640272 27 C 4.408478 4.340940 5.229916 11.551561 4.720268 28 C 5.493173 4.906808 6.583586 12.877198 5.567974 29 C 6.190830 5.412667 7.245024 13.951131 6.269468 30 C 5.940809 5.385011 6.706163 13.796314 6.208851 31 C 4.938377 4.857660 5.367715 12.560846 5.446081 32 H 2.102956 2.154293 6.296888 9.450957 1.081130 33 H 3.245745 2.150455 6.129047 12.172113 3.153675 34 H 3.131828 4.862602 1.995993 8.149568 4.226739 35 H 5.116302 6.153764 3.325953 10.949890 6.166062 36 H 6.859742 8.926658 3.354238 7.721072 8.172462 37 H 6.840815 9.080357 4.084888 5.630271 8.051623 38 H 7.996911 10.244747 5.848524 3.482048 9.029564 39 H 6.485844 8.495281 4.893940 3.489662 7.294684 40 H 5.007017 7.063001 2.519424 5.645883 6.060816 41 H 4.185315 4.363627 4.992750 10.764823 4.488484 42 H 7.133073 6.127959 8.320726 14.957052 7.087486 43 H 6.736182 6.084714 7.454001 14.693641 6.990793 44 H 3.270083 3.999566 4.067588 10.909450 4.142337 45 H 2.509074 4.204859 2.734598 9.145919 3.751682 46 H 5.599914 6.858569 3.003342 9.651134 6.581989 47 H 6.636687 7.883316 3.488266 10.567486 7.713056 48 H 6.082822 6.880120 4.191978 11.336922 6.945218 11 12 13 14 15 11 C 0.000000 12 C 2.537160 0.000000 13 C 3.345143 1.560975 0.000000 14 C 4.789338 2.564388 1.573178 0.000000 15 C 5.857630 3.936782 2.566826 1.540594 0.000000 16 C 5.448491 2.972846 2.529533 1.507686 2.492883 17 C 7.216974 4.777294 4.830162 3.932134 4.709059 18 C 6.646929 4.362253 4.279801 3.685015 4.376955 19 C 10.274588 8.919481 8.930564 8.938317 9.293511 20 C 7.329792 5.325334 5.284867 4.945147 5.505620 21 C 8.333063 6.373674 6.535780 6.164776 6.803421 22 C 9.192138 7.445991 7.598966 7.361991 7.917481 23 C 9.165629 7.630869 7.630142 7.559526 7.963445 24 C 8.258659 6.777512 6.589387 6.605203 6.891517 25 C 7.297466 5.583294 5.334908 5.241772 5.580826 26 C 3.241564 2.519073 1.528213 2.548565 3.021399 27 C 3.591767 3.579587 2.542357 3.646030 3.700494 28 C 4.244788 4.714903 3.818036 4.797383 4.711291 29 C 4.588208 5.071921 4.360228 5.149217 5.159406 30 C 4.313134 4.386598 3.855361 4.439457 4.694976 31 C 3.649764 3.108921 2.564286 3.133137 3.654482 32 H 3.135974 4.463339 5.197842 6.620307 7.586816 33 H 1.080765 2.873485 3.532727 4.857067 5.869601 34 H 4.259078 2.626527 1.934637 2.543771 3.138506 35 H 4.938440 2.773654 2.175063 1.092675 2.162332 36 H 8.140761 5.734501 5.889070 4.969987 5.711349 37 H 8.601237 6.536234 6.832498 6.334906 7.085712 38 H 10.038618 8.310325 8.563035 8.295783 8.899142 39 H 8.484209 7.228705 6.925466 7.077279 7.228288 40 H 6.732724 5.092401 4.612429 4.611329 4.802409 41 H 3.855010 3.821505 2.738254 3.893662 3.849764 42 H 5.413550 6.116717 5.443430 6.202042 6.129272 43 H 4.986577 5.062877 4.699988 5.107555 5.407273 44 H 2.768191 1.091123 2.192284 2.838437 4.258003 45 H 3.325674 1.090236 2.185655 2.752821 4.193120 46 H 5.996390 4.216517 2.774579 2.168123 1.091672 47 H 6.827318 4.737699 3.522127 2.180227 1.093277 48 H 5.831548 4.259374 2.827309 2.177588 1.092649 16 17 18 19 20 16 C 0.000000 17 C 2.446446 0.000000 18 C 2.239242 1.373344 0.000000 19 C 7.758325 6.634364 5.716192 0.000000 20 C 3.605365 2.543300 1.472358 4.243951 0.000000 21 C 4.739266 3.042087 2.509589 3.727704 1.405687 22 C 5.995457 4.422669 3.783446 2.459039 2.430262 23 C 6.342897 5.226876 4.283864 1.432347 2.811609 24 C 5.549748 4.957096 3.771743 2.460621 2.429753 25 C 4.163302 3.773505 2.491611 3.730141 1.405296 26 C 3.876238 6.263291 5.776026 10.311260 6.779711 27 C 4.903732 7.279176 6.601019 10.575035 7.415935 28 C 6.160468 8.572639 7.957284 11.920500 8.801669 29 C 6.601102 9.015195 8.588220 12.955158 9.583157 30 C 5.881205 8.222824 7.977963 12.750285 9.107315 31 C 4.529894 6.852903 6.613824 11.494622 7.765668 32 H 6.747116 7.912700 6.994373 8.714118 7.042634 33 H 5.728316 7.641390 7.202392 11.200213 8.035019 34 H 2.513697 4.260559 3.235916 7.105584 3.817726 35 H 2.123453 4.279128 4.344578 9.820722 5.712735 36 H 3.505975 1.079796 2.212323 6.627060 2.942409 37 H 4.849523 2.754501 2.735030 4.592740 2.164048 38 H 6.886212 5.087822 4.658321 2.677166 3.413835 39 H 6.188551 5.895835 4.641093 2.680381 3.412965 40 H 3.777388 4.040492 2.689298 4.604189 2.152925 41 H 4.935946 7.197831 6.344118 9.831335 6.973382 42 H 7.667406 10.083855 9.667175 13.976549 10.656477 43 H 6.515076 8.766046 8.664218 13.629681 9.868470 44 H 3.387618 5.127090 4.984307 9.832441 6.088563 45 H 2.560441 3.910407 3.503077 8.069996 4.428191 46 H 2.772528 4.832838 4.217933 8.602346 5.111420 47 H 2.707024 4.530160 4.432074 9.473640 5.616675 48 H 3.444973 5.740233 5.429891 10.267346 6.549851 21 22 23 24 25 21 C 0.000000 22 C 1.387767 0.000000 23 C 2.418516 1.405641 0.000000 24 C 2.792192 2.428784 1.404584 0.000000 25 C 2.418250 2.793778 2.419431 1.388827 0.000000 26 C 8.053709 9.093590 9.049951 7.936904 6.727258 27 C 8.747275 9.654457 9.412504 8.188024 7.104394 28 C 10.133724 11.042945 10.780875 9.538009 8.477215 29 C 10.876909 11.886039 11.752754 10.566503 9.424289 30 C 10.335740 11.444220 11.473494 10.381434 9.150901 31 C 8.971932 10.103153 10.190027 9.146694 7.884795 32 H 7.828143 8.246311 7.936029 7.150389 6.672706 33 H 9.068921 10.012958 10.041622 9.114895 8.072910 34 H 5.148317 6.027182 5.858826 4.728213 3.549955 35 H 6.822205 8.091418 8.418691 7.551157 6.174412 36 H 2.940112 4.265012 5.291450 5.297372 4.297149 37 H 1.084980 2.135821 3.396161 3.876881 3.406213 38 H 2.150597 1.084546 2.158892 3.410347 3.878282 39 H 3.876739 3.410639 2.158088 1.084560 2.150662 40 H 3.399149 3.877284 3.402164 2.146196 1.083524 41 H 8.322919 9.115161 8.740242 7.462991 6.481489 42 H 11.955906 12.954366 12.793717 11.588386 10.467723 43 H 11.048463 12.209507 12.324150 11.280078 10.016853 44 H 7.055827 8.206722 8.515411 7.732167 6.501501 45 H 5.377806 6.470856 6.761596 6.031236 4.844001 46 H 6.473804 7.459116 7.335441 6.168880 4.938698 47 H 6.823818 7.978426 8.128893 7.151440 5.838299 48 H 7.862465 8.963241 8.960024 7.837100 6.554935 26 27 28 29 30 26 C 0.000000 27 C 1.398006 0.000000 28 C 2.413120 1.389585 0.000000 29 C 2.832459 2.435899 1.389671 0.000000 30 C 2.450534 2.795529 2.389650 1.394594 0.000000 31 C 1.398306 2.385164 2.727742 2.398766 1.387519 32 H 5.616036 5.562251 6.383280 7.173809 7.216223 33 H 3.042338 3.471099 3.853816 3.890336 3.501083 34 H 3.210558 3.628380 5.017548 5.901113 5.656655 35 H 2.761003 4.045798 5.002780 5.055411 4.096928 36 H 7.316282 8.353779 9.641810 10.053009 9.215630 37 H 8.357112 9.189579 10.559787 11.187788 10.522964 38 H 10.071661 10.676856 12.065793 12.878270 12.390611 39 H 8.158007 8.225095 9.524850 10.647889 10.604285 40 H 5.908005 6.170906 7.524585 8.522664 8.340954 41 H 2.150457 1.081448 2.148973 3.409426 3.876811 42 H 3.915780 3.409221 2.147433 1.083647 2.170203 43 H 3.415506 3.878815 3.388975 2.170864 1.083973 44 H 2.732995 3.972707 4.901784 4.953510 4.023549 45 H 3.465979 4.491269 5.710654 6.128533 5.423710 46 H 3.343213 3.695704 4.800982 5.513414 5.284200 47 H 4.029738 4.760662 5.691664 6.023124 5.463601 48 H 2.683928 3.213430 3.975662 4.305346 3.920478 31 32 33 34 35 31 C 0.000000 32 H 6.488077 0.000000 33 H 3.048039 4.167459 0.000000 34 H 4.450402 4.853983 4.842074 0.000000 35 H 2.821780 7.141664 4.806328 3.539296 0.000000 36 H 7.849073 8.715811 8.574025 5.297257 5.226270 37 H 9.139395 8.317448 9.273887 5.687368 6.840207 38 H 11.035781 9.011915 10.864679 7.052559 8.963565 39 H 9.443898 7.169835 9.363435 4.999565 8.085233 40 H 7.130660 6.297150 7.466338 2.754847 5.626373 41 H 3.373415 5.186797 4.015736 3.191376 4.534589 42 H 3.394551 7.947316 4.652693 6.953886 6.064209 43 H 2.135921 8.017843 4.053023 6.574156 4.562941 44 H 2.791337 5.177413 2.742282 3.623961 2.606298 45 H 4.101438 4.599340 3.821638 2.526101 3.062515 46 H 4.282339 7.317086 6.162020 2.698780 3.063323 47 H 4.465122 8.551639 6.812296 3.959182 2.528058 48 H 3.114600 7.832711 5.678702 3.791268 2.481008 36 37 38 39 40 36 H 0.000000 37 H 2.320704 0.000000 38 H 4.727907 2.462099 0.000000 39 H 6.311519 4.961376 4.304718 0.000000 40 H 4.766188 4.301848 4.961797 2.477350 0.000000 41 H 8.273511 8.876416 10.159645 7.396104 5.502139 42 H 11.117659 12.271362 13.950972 11.629795 9.547176 43 H 9.708683 11.150762 13.123374 11.557076 9.250632 44 H 6.017939 7.075572 9.016296 8.242252 6.058190 45 H 4.815921 5.493468 7.295028 6.596780 4.527460 46 H 5.846437 6.913148 8.486537 6.390449 4.054060 47 H 5.426200 7.015998 8.911866 7.563833 5.172585 48 H 6.740773 8.147167 9.955513 8.097131 5.711425 41 42 43 44 45 41 H 0.000000 42 H 4.290663 0.000000 43 H 4.960189 2.535915 0.000000 44 H 4.461639 5.950303 4.497949 0.000000 45 H 4.572478 7.184061 6.067149 1.775047 0.000000 46 H 3.533799 6.476306 6.118392 4.772638 4.395146 47 H 4.928099 6.945263 6.044806 4.953361 4.849256 48 H 3.563823 5.208918 4.622630 4.450726 4.752960 46 47 48 46 H 0.000000 47 H 1.778632 0.000000 48 H 1.773142 1.774392 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320854 0.0727646 0.0651018 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8790153897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8203716770 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000562 0.000229 -0.000348 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120155 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003057 0.000000357 -0.000023707 2 9 0.000003005 0.000003684 -0.000002331 3 9 0.000005662 -0.000000093 -0.000003117 4 8 0.000010567 0.000026556 0.000020476 5 7 -0.000018657 0.000039020 0.000011429 6 7 0.000009216 -0.000013278 -0.000019663 7 7 0.000005652 0.000001036 -0.000001668 8 7 -0.000006848 0.000000311 0.000000578 9 7 0.027139277 -0.015852345 0.024749533 10 6 -0.000001504 -0.000001203 -0.000002327 11 6 -0.000003061 -0.000003121 0.000002633 12 6 0.000001666 -0.000011543 -0.000010186 13 6 -0.000000456 -0.000031926 0.000001545 14 6 -0.000012107 0.000000140 -0.000003418 15 6 -0.000002739 0.000003351 -0.000002355 16 6 -0.000022773 0.000017652 0.000002385 17 6 0.000024616 -0.000009067 -0.000006151 18 6 -0.000036732 0.000007431 -0.000006383 19 6 -0.026549075 0.015511672 -0.024212185 20 6 0.000076948 -0.000038025 0.000069724 21 6 -0.000063194 0.000035548 -0.000128676 22 6 0.000402865 -0.000165099 -0.000155756 23 6 -0.000765062 0.000444214 -0.000701543 24 6 -0.000075166 -0.000031141 0.000459791 25 6 -0.000114129 0.000075986 -0.000038746 26 6 0.000024582 0.000012347 0.000007515 27 6 -0.000006259 -0.000009333 -0.000004875 28 6 -0.000005957 -0.000000469 0.000002448 29 6 0.000005089 0.000006263 0.000002406 30 6 -0.000003324 -0.000005090 -0.000002078 31 6 -0.000000046 0.000001680 0.000001766 32 1 -0.000000547 0.000001039 0.000000835 33 1 -0.000002928 0.000004888 0.000004692 34 1 -0.000018963 -0.000029905 -0.000002119 35 1 0.000008576 0.000007364 -0.000006795 36 1 0.000004681 0.000010078 0.000000866 37 1 -0.000012106 0.000001010 -0.000010813 38 1 -0.000008229 0.000000994 0.000017821 39 1 0.000015332 -0.000003882 -0.000010544 40 1 -0.000012220 0.000002048 -0.000005593 41 1 0.000002043 0.000004202 0.000002984 42 1 -0.000002266 -0.000004752 -0.000002289 43 1 0.000000636 0.000000820 0.000000096 44 1 -0.000013015 -0.000016136 0.000000960 45 1 0.000017538 0.000007973 0.000004339 46 1 0.000004053 0.000003383 -0.000004445 47 1 0.000004526 -0.000003278 0.000005963 48 1 -0.000006111 -0.000001361 -0.000003021 ------------------------------------------------------------------- Cartesian Forces: Max 0.027139277 RMS 0.004665064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004787 RMS 0.002481827 Search for a local minimum. Step number 164 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312008 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31655 -0.00002 0.00000 -0.00002 -0.00002 3.31653 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58094 -0.00000 0.00000 -0.00000 -0.00000 2.58094 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66330 -0.00000 0.00000 -0.00000 -0.00000 2.66330 R6 1.84282 0.00001 0.00000 0.00001 0.00001 1.84284 R7 2.57169 -0.00000 0.00000 -0.00000 -0.00000 2.57168 R8 2.55917 -0.00000 0.00000 -0.00000 -0.00000 2.55917 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50380 0.00000 0.00000 0.00000 0.00000 2.50380 R11 2.57877 -0.00000 0.00000 -0.00000 -0.00000 2.57877 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94981 -0.00000 0.00000 -0.00000 -0.00000 2.94981 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97288 -0.00000 0.00000 -0.00001 -0.00001 2.97287 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91130 -0.00000 0.00000 -0.00000 -0.00000 2.91130 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78235 0.00005 0.00000 0.00007 0.00007 2.78242 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65636 -0.00012 0.00000 -0.00014 -0.00014 2.65622 R34 2.65562 -0.00011 0.00000 -0.00014 -0.00014 2.65548 R35 2.62250 0.00012 0.00000 0.00015 0.00015 2.62265 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65428 -0.00034 0.00000 -0.00043 -0.00043 2.65385 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04756 0.00000 0.00000 0.00000 0.00000 2.04757 R43 2.64185 -0.00000 0.00000 -0.00000 -0.00000 2.64185 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86823 -0.00001 0.00000 -0.00001 -0.00001 1.86822 A3 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91206 A4 2.10178 0.00001 0.00000 0.00001 0.00001 2.10179 A5 2.26499 -0.00000 0.00000 -0.00000 -0.00000 2.26498 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A8 1.96721 0.00001 0.00000 0.00002 0.00002 1.96723 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92891 0.00000 0.00000 0.00000 0.00000 1.92892 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14234 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A16 1.90940 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A17 1.85673 0.00000 0.00000 0.00000 0.00000 1.85674 A18 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A19 1.91602 -0.00000 0.00000 -0.00000 -0.00000 1.91602 A20 1.90110 0.00000 0.00000 0.00000 0.00000 1.90110 A21 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A22 1.92494 -0.00000 0.00000 -0.00000 -0.00000 1.92493 A23 1.86768 0.00000 0.00000 0.00000 0.00000 1.86768 A24 1.91656 -0.00000 0.00000 -0.00000 -0.00000 1.91656 A25 1.90693 -0.00000 0.00000 -0.00000 -0.00000 1.90693 A26 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A27 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A28 1.92617 -0.00001 0.00000 -0.00001 -0.00001 1.92616 A29 1.88486 0.00000 0.00000 0.00000 0.00000 1.88486 A30 1.91507 0.00000 0.00000 0.00000 0.00000 1.91508 A31 1.90625 -0.00000 0.00000 -0.00000 -0.00000 1.90624 A32 1.89257 0.00000 0.00000 0.00000 0.00000 1.89258 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89423 0.00000 0.00000 0.00000 0.00000 1.89423 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98101 A40 2.13906 0.00001 0.00000 0.00001 0.00001 2.13907 A41 2.16308 -0.00001 0.00000 -0.00001 -0.00001 2.16308 A42 1.93156 0.00001 0.00000 0.00002 0.00002 1.93158 A43 2.11026 -0.00001 0.00000 -0.00001 -0.00001 2.11025 A44 2.24105 -0.00001 0.00000 -0.00001 -0.00001 2.24104 A45 1.98858 -0.00002 0.00000 -0.00002 -0.00002 1.98856 A46 2.08396 0.00001 0.00000 0.00001 0.00001 2.08397 A47 2.21059 0.00001 0.00000 0.00001 0.00001 2.21061 A48 2.11815 0.00003 0.00000 0.00004 0.00004 2.11820 A49 2.09337 0.00004 0.00000 0.00005 0.00005 2.09342 A50 2.07166 -0.00007 0.00000 -0.00009 -0.00009 2.07157 A51 2.11032 -0.00002 0.00000 -0.00003 -0.00003 2.11029 A52 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A53 2.07645 0.00003 0.00000 0.00003 0.00003 2.07648 A54 2.09345 0.00007 0.00000 0.00009 0.00009 2.09353 A55 2.10125 -0.00004 0.00000 -0.00005 -0.00005 2.10120 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09966 0.00001 0.00000 0.00001 0.00001 2.09967 A59 2.08738 -0.00002 0.00000 -0.00002 -0.00002 2.08736 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09484 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09976 -0.00004 0.00000 -0.00005 -0.00005 2.09971 A63 2.10874 -0.00002 0.00000 -0.00003 -0.00003 2.10871 A64 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A65 2.09381 0.00002 0.00000 0.00003 0.00003 2.09384 A66 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13485 0.00001 0.00000 0.00001 0.00001 2.13486 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08228 0.00000 0.00000 0.00000 0.00000 2.08229 A82 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13965 0.00000 0.00000 0.00001 0.00001 3.13965 A85 3.14456 -0.00001 0.00000 -0.00001 -0.00001 3.14455 D1 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D2 3.13311 -0.00000 0.00000 -0.00001 -0.00001 3.13310 D3 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D4 -3.10922 -0.00001 0.00000 -0.00001 -0.00001 -3.10923 D5 1.16383 0.00002 0.00000 0.00002 0.00002 1.16385 D6 -0.95178 0.00002 0.00000 0.00003 0.00003 -0.95175 D7 -3.05055 0.00002 0.00000 0.00002 0.00002 -3.05053 D8 0.01092 0.00000 0.00000 0.00000 0.00000 0.01092 D9 3.06184 -0.00001 0.00000 -0.00001 -0.00001 3.06184 D10 -0.01329 -0.00000 0.00000 -0.00000 -0.00000 -0.01330 D11 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D12 -3.05312 0.00001 0.00000 0.00001 0.00001 -3.05311 D13 0.08870 0.00001 0.00000 0.00001 0.00001 0.08871 D14 -1.58901 0.00002 0.00000 0.00002 0.00002 -1.58899 D15 2.55538 0.00002 0.00000 0.00002 0.00002 2.55540 D16 0.50440 0.00002 0.00000 0.00002 0.00002 0.50442 D17 1.44133 0.00001 0.00000 0.00001 0.00001 1.44134 D18 -0.69746 0.00001 0.00000 0.00001 0.00001 -0.69745 D19 -2.74844 0.00001 0.00000 0.00001 0.00001 -2.74843 D20 -0.00550 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D21 3.12876 -0.00000 0.00000 -0.00000 -0.00000 3.12876 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D24 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D25 -3.13271 -0.00000 0.00000 -0.00000 -0.00000 -3.13271 D26 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00679 D27 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D28 0.01296 -0.00000 0.00000 -0.00000 -0.00000 0.01295 D29 -3.13912 0.00000 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-3.13883 D85 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D86 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D87 -3.11389 -0.00000 0.00000 -0.00000 -0.00000 -3.11389 D88 0.01759 -0.00000 0.00000 -0.00000 -0.00000 0.01758 D89 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D90 0.00253 -0.00000 0.00000 -0.00000 -0.00000 0.00253 D91 0.00969 -0.00000 0.00000 -0.00000 -0.00000 0.00969 D92 -3.12902 -0.00000 0.00000 -0.00000 -0.00000 -3.12902 D93 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00083 D95 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D96 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D97 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D98 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13542 D99 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D100 0.00416 0.00000 0.00000 0.00000 0.00000 0.00417 D101 -3.10803 -0.00001 0.00000 -0.00001 -0.00001 -3.10804 D102 0.02124 -0.00001 0.00000 -0.00001 -0.00001 0.02123 D103 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D104 3.12819 -0.00000 0.00000 -0.00000 -0.00000 3.12819 D105 -0.02637 0.00001 0.00000 0.00001 0.00001 -0.02636 D106 3.10540 0.00001 0.00000 0.00001 0.00001 3.10541 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D109 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D110 0.00238 0.00000 0.00000 0.00000 0.00000 0.00238 D111 0.01285 0.00000 0.00000 0.00000 0.00000 0.01285 D112 -3.12681 0.00000 0.00000 0.00000 0.00000 -3.12681 D113 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D114 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D115 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D116 3.13792 0.00000 0.00000 0.00000 0.00000 3.13793 D117 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D118 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D119 -3.13987 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D120 0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00178 D121 3.13357 -0.00000 0.00000 -0.00000 -0.00000 3.13357 D122 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D123 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D124 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032637 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.388712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012656 7.923607 6.658836 2 9 0 -2.051158 10.792067 2.834261 3 9 0 2.376297 9.529193 -0.065126 4 8 0 1.080209 8.397001 4.427230 5 7 0 1.116684 11.146567 5.106640 6 7 0 2.111174 10.852519 5.987839 7 7 0 2.785176 12.454604 4.522202 8 7 0 -0.512312 7.354868 6.481361 9 7 0 3.797490 4.318671 12.037556 10 6 0 3.081254 11.665057 5.595124 11 6 0 1.545044 12.094576 4.239582 12 6 0 -0.121017 10.396262 5.121143 13 6 0 -0.070297 9.166340 4.161269 14 6 0 -1.365460 8.292540 4.345400 15 6 0 -1.340424 7.063850 3.416357 16 6 0 -1.496252 7.844039 5.778877 17 6 0 -2.218074 7.248328 8.039222 18 6 0 -0.891405 7.017018 7.769979 19 6 0 3.001368 4.783887 11.311337 20 6 0 0.107577 6.453019 8.692953 21 6 0 -0.129364 6.388330 10.076937 22 6 0 0.812624 5.840994 10.936704 23 6 0 2.026337 5.349263 10.426506 24 6 0 2.277680 5.418990 9.046585 25 6 0 1.327153 5.965086 8.193747 26 6 0 0.043837 9.657256 2.718558 27 6 0 1.171411 9.352016 1.950556 28 6 0 1.279089 9.838949 0.653541 29 6 0 0.298998 10.634374 0.072245 30 6 0 -0.830811 10.947308 0.827557 31 6 0 -0.935379 10.457122 2.121386 32 1 0 4.034621 11.694694 6.104098 33 1 0 0.926961 12.477777 3.440093 34 1 0 0.968784 8.014557 5.317350 35 1 0 -2.229666 8.913481 4.097372 36 1 0 -2.764261 7.040998 8.947324 37 1 0 -1.049786 6.786849 10.490696 38 1 0 0.622411 5.798332 12.003600 39 1 0 3.215372 5.043032 8.652014 40 1 0 1.519661 6.013190 7.128545 41 1 0 1.961338 8.746814 2.373967 42 1 0 0.425193 10.995611 -0.941596 43 1 0 -1.629957 11.563254 0.431359 44 1 0 -0.947168 11.054614 4.848019 45 1 0 -0.263282 10.057548 6.147616 46 1 0 -0.443704 6.472567 3.611358 47 1 0 -2.221769 6.438522 3.582033 48 1 0 -1.328906 7.377470 2.369745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876466 0.000000 3 F 8.765295 5.440924 0.000000 4 O 4.685692 4.251982 4.810714 0.000000 5 N 5.463353 3.914665 5.563244 2.832497 0.000000 6 N 5.939899 5.222424 6.201602 3.086739 1.360877 7 N 7.662245 5.385472 5.456078 4.402281 2.199181 8 N 2.570346 5.242492 7.478519 2.800289 4.349766 9 N 9.397036 12.681175 13.253085 9.051710 10.091803 10 C 7.229500 5.892888 6.090756 4.006040 2.089733 11 C 6.634938 4.074816 5.079634 3.731400 1.354254 12 C 4.103669 3.018599 5.821149 2.433414 1.447436 13 C 4.054591 2.885783 4.896927 1.409355 2.494784 14 C 2.863800 3.000226 5.914626 2.449266 3.858237 15 C 3.748228 3.839737 5.657972 2.942553 5.055988 16 C 1.755033 4.203516 7.210322 2.961565 4.264507 17 C 1.729979 6.299013 9.591196 5.024400 5.909053 18 C 2.560518 6.321182 8.853122 4.118930 5.308386 19 C 8.226305 11.553660 12.342308 8.008519 9.084822 20 C 4.004512 7.603403 9.555830 4.787637 5.992439 21 C 4.727987 8.691522 10.908932 6.116945 6.992661 22 C 6.104933 9.917861 11.708465 6.998430 7.888675 23 C 6.798091 10.192756 11.299055 6.795232 7.920680 24 C 6.321559 9.284491 9.996338 5.625027 7.048136 25 C 5.002569 7.964724 9.056078 4.490194 6.035087 26 C 5.279535 2.385412 3.633960 2.362598 3.011974 27 C 6.458690 3.638631 2.355019 2.655991 3.631016 28 C 7.625693 4.093228 1.347700 4.044688 4.643957 29 C 7.854839 3.629991 2.357003 4.958027 5.126021 30 C 6.921491 2.353764 3.618491 4.807672 4.705634 31 C 5.596627 1.365775 4.075424 3.691018 3.687552 32 H 8.012050 6.967301 6.745277 4.734471 3.132048 33 H 6.827983 3.475319 4.804298 4.201269 2.141377 34 H 4.202347 4.795868 5.765958 0.975188 3.142572 35 H 2.855525 2.270771 6.238620 3.366129 4.147692 36 H 2.465335 7.207536 10.669616 6.086866 6.831418 37 H 4.452890 8.698593 11.431705 6.625337 7.258704 38 H 6.804190 10.777854 12.753415 8.022720 8.741623 39 H 7.145544 9.728000 9.839625 5.801450 7.363919 40 H 4.940873 7.350462 8.052640 3.629432 5.531912 41 H 6.616524 4.527146 2.594895 2.261559 3.733598 42 H 8.889465 4.520049 2.593335 6.000510 6.089508 43 H 7.344410 2.558531 4.520395 5.773833 5.438375 44 H 4.165153 2.311482 6.124649 3.369010 2.082024 45 H 3.517685 3.835928 6.770872 2.742647 2.043012 46 H 4.241716 4.673957 5.550848 2.586775 5.149462 47 H 3.506808 4.420591 6.632965 3.931037 5.969538 48 H 4.639998 3.520923 4.928188 3.328141 5.260950 6 7 8 9 10 6 N 0.000000 7 N 2.273554 0.000000 8 N 4.399978 6.381148 0.000000 9 N 9.062776 11.121993 7.659256 0.000000 10 C 1.324952 1.364627 5.681274 9.797312 0.000000 11 C 2.218020 1.321901 5.632328 11.240401 2.093304 12 C 2.437623 3.611296 3.354606 10.006427 3.476929 13 C 3.307321 4.369975 2.976515 10.024749 4.269871 14 C 4.619316 5.880631 2.483832 10.080524 5.719174 15 C 5.734113 6.877768 3.188214 10.404771 6.743098 16 C 4.701929 6.416164 1.304189 8.923172 5.965526 17 C 5.995060 8.031641 2.312553 7.794651 7.318742 18 C 5.186769 7.323431 1.385059 6.890503 6.489706 19 C 8.121599 10.245926 6.502658 1.173725 8.946059 20 C 5.539642 7.783554 2.467536 5.418235 6.753121 21 C 6.455208 8.726357 3.742862 4.852598 7.631420 22 C 7.161905 9.422135 4.888492 3.526864 8.221853 23 C 7.070700 9.269440 5.102094 2.606643 8.021494 24 C 6.237539 8.380183 4.255826 3.530784 7.181342 25 C 5.419199 7.597363 2.871828 4.856760 6.505335 26 C 4.048547 4.311987 4.446232 11.376913 4.640237 27 C 4.408437 4.340928 5.229887 11.574905 4.720226 28 C 5.493125 4.906780 6.583561 12.900063 5.567919 29 C 6.190785 5.412619 7.245009 13.974843 6.269406 30 C 5.940772 5.384952 6.706159 13.821146 6.208793 31 C 4.938348 4.857611 5.367714 12.586146 5.446036 32 H 2.102956 2.154291 6.296906 9.469312 1.081130 33 H 3.245741 2.150456 6.129031 12.195381 3.153672 34 H 3.131874 4.862670 1.995935 8.174492 4.226801 35 H 5.116309 6.153753 3.325956 10.976585 6.166061 36 H 6.859745 8.926650 3.354215 7.747075 8.172466 37 H 6.840838 9.080380 4.084886 5.655154 8.051648 38 H 7.996912 10.244746 5.848549 3.503096 9.029559 39 H 6.485924 8.495399 4.894073 3.510763 7.294778 40 H 5.007015 7.063028 2.519497 5.670828 6.060822 41 H 4.185273 4.363637 4.992710 10.787255 4.488453 42 H 7.133027 6.127909 8.320710 14.980398 7.087421 43 H 6.736147 6.084645 7.454004 14.718865 6.990733 44 H 3.270090 3.999566 4.067558 10.934997 4.142341 45 H 2.509093 4.204871 2.734572 9.171476 3.751700 46 H 5.599914 6.858577 3.003344 9.676147 6.581992 47 H 6.636691 7.883316 3.488271 10.593447 7.713058 48 H 6.082822 6.880119 4.191983 11.362340 6.945213 11 12 13 14 15 11 C 0.000000 12 C 2.537160 0.000000 13 C 3.345149 1.560974 0.000000 14 C 4.789333 2.564384 1.573175 0.000000 15 C 5.857630 3.936778 2.566823 1.540593 0.000000 16 C 5.448484 2.972831 2.529522 1.507685 2.492886 17 C 7.216955 4.777271 4.830139 3.932130 4.709053 18 C 6.646923 4.362238 4.279789 3.685027 4.376967 19 C 10.275056 8.920008 8.931098 8.938910 9.294090 20 C 7.329801 5.325340 5.284876 4.945189 5.505660 21 C 8.333043 6.373655 6.535745 6.164776 6.803406 22 C 9.192126 7.445999 7.598948 7.362026 7.917488 23 C 9.165638 7.630872 7.630148 7.559565 7.963485 24 C 8.258782 6.777616 6.589533 6.605369 6.891714 25 C 7.297503 5.583316 5.334958 5.241850 5.580924 26 C 3.241553 2.519072 1.528215 2.548565 3.021399 27 C 3.591779 3.579587 2.542354 3.646023 3.700485 28 C 4.244794 4.714909 3.818036 4.797379 4.711282 29 C 4.588193 5.071931 4.360232 5.149220 5.159402 30 C 4.313099 4.386609 3.855368 4.439467 4.694980 31 C 3.649727 3.108928 2.564294 3.133149 3.654491 32 H 3.135972 4.463345 5.197837 6.620313 7.586816 33 H 1.080765 2.873481 3.532737 4.857055 5.869599 34 H 4.259133 2.626535 1.934637 2.543749 3.138481 35 H 4.938423 2.773652 2.175062 1.092674 2.162329 36 H 8.140737 5.734474 5.889044 4.969980 5.711342 37 H 8.601252 6.536251 6.832498 6.334936 7.085724 38 H 10.038621 8.310346 8.563030 8.295826 8.899158 39 H 8.484328 7.228804 6.925611 7.077446 7.228492 40 H 6.732757 5.092427 4.612489 4.611427 4.802533 41 H 3.855039 3.821500 2.738246 3.893649 3.849750 42 H 5.413538 6.116729 5.443434 6.202045 6.129266 43 H 4.986532 5.062890 4.699996 5.107568 5.407280 44 H 2.768184 1.091123 2.192283 2.838423 4.257993 45 H 3.325676 1.090235 2.185651 2.752823 4.193119 46 H 5.996397 4.216511 2.774572 2.168123 1.091672 47 H 6.827313 4.737693 3.522122 2.180225 1.093276 48 H 5.831550 4.259378 2.827315 2.177591 1.092651 16 17 18 19 20 16 C 0.000000 17 C 2.446438 0.000000 18 C 2.239262 1.373334 0.000000 19 C 7.758946 6.634967 5.716797 0.000000 20 C 3.605419 2.543331 1.472393 4.244522 0.000000 21 C 4.739282 3.042135 2.509584 3.728199 1.405610 22 C 5.995522 4.422796 3.783503 2.459355 2.430244 23 C 6.342949 5.226911 4.283895 1.432921 2.811605 24 C 5.549896 4.957122 3.771805 2.460931 2.429736 25 C 4.163374 3.773489 2.491614 3.730629 1.405222 26 C 3.876233 6.263277 5.776019 10.311769 6.779719 27 C 4.903719 7.279146 6.600993 10.575480 7.415918 28 C 6.160459 8.572617 7.957263 11.920928 8.801654 29 C 6.601102 9.015192 8.588215 12.955624 9.583161 30 C 5.881212 8.222838 7.977974 12.750804 9.107341 31 C 4.529903 6.852915 6.613838 11.495163 7.765700 32 H 6.747138 7.912716 6.994394 8.714482 7.042655 33 H 5.728298 7.641359 7.202378 11.200696 8.035025 34 H 2.513660 4.260488 3.235858 7.106089 3.817692 35 H 2.123455 4.279141 4.344601 9.821332 5.712788 36 H 3.505963 1.079794 2.212308 6.627638 2.942427 37 H 4.849559 2.754557 2.735025 4.593165 2.163981 38 H 6.886278 5.087940 4.658367 2.677269 3.413803 39 H 6.188696 5.895861 4.641144 2.680476 3.412935 40 H 3.777479 4.040490 2.689302 4.604605 2.152859 41 H 4.935924 7.197782 6.344075 9.831737 6.973343 42 H 7.667406 10.083853 9.667170 13.977002 10.656480 43 H 6.515089 8.766074 8.664241 13.630221 9.868509 44 H 3.387592 5.127064 4.984289 9.832977 6.088569 45 H 2.560431 3.910384 3.503059 8.070530 4.428194 46 H 2.772532 4.832822 4.217936 8.602897 5.111447 47 H 2.707024 4.530158 4.432090 9.474235 5.616722 48 H 3.444978 5.740232 5.429904 10.267912 6.549889 21 22 23 24 25 21 C 0.000000 22 C 1.387847 0.000000 23 C 2.418451 1.405418 0.000000 24 C 2.791972 2.428380 1.404357 0.000000 25 C 2.418054 2.793555 2.419361 1.388904 0.000000 26 C 8.053672 9.093559 9.049949 7.937058 6.727312 27 C 8.747201 9.654371 9.412474 8.188172 7.104435 28 C 10.133653 11.042857 10.780841 9.538156 8.477255 29 C 10.876868 11.885991 11.752738 10.566655 9.424339 30 C 10.335731 11.444220 11.473501 10.381592 9.150962 31 C 8.971930 10.103167 10.190045 9.146852 7.884860 32 H 7.828136 8.246281 7.936052 7.150492 6.672737 33 H 9.068896 10.012948 10.041629 9.115024 8.072950 34 H 5.148224 6.027097 5.858813 4.728358 3.549989 35 H 6.822233 8.091488 8.418738 7.551314 6.174487 36 H 2.940184 4.265179 5.291481 5.297351 4.297107 37 H 1.084984 2.135916 3.396072 3.876664 3.406040 38 H 2.150649 1.084559 2.158679 3.409949 3.878072 39 H 3.876531 3.410242 2.157870 1.084572 2.150712 40 H 3.398975 3.877064 3.402068 2.146286 1.083526 41 H 8.322814 9.115032 8.740193 7.463131 6.481516 42 H 11.955863 12.954312 12.793696 11.588537 10.467770 43 H 11.048475 12.209535 12.324170 11.280237 10.016919 44 H 7.055820 8.206752 8.515414 7.732261 6.501517 45 H 5.377793 6.470878 6.761598 6.031313 4.844005 46 H 6.473764 7.459084 7.335473 6.169088 4.938802 47 H 6.823816 7.978457 8.128942 7.151630 5.838399 48 H 7.862450 8.963242 8.960060 7.837302 6.555035 26 27 28 29 30 26 C 0.000000 27 C 1.398006 0.000000 28 C 2.413121 1.389585 0.000000 29 C 2.832462 2.435898 1.389670 0.000000 30 C 2.450536 2.795528 2.389648 1.394595 0.000000 31 C 1.398307 2.385164 2.727742 2.398767 1.387519 32 H 5.615995 5.562196 6.383206 7.173731 7.216156 33 H 3.042344 3.471146 3.853866 3.890356 3.501063 34 H 3.210562 3.628383 5.017551 5.901118 5.656661 35 H 2.761004 4.045795 5.002782 5.055419 4.096942 36 H 7.316266 8.353746 9.641786 10.053006 9.215644 37 H 8.357116 9.189548 10.559763 11.187797 10.523005 38 H 10.071646 10.676786 12.065723 12.878243 12.390631 39 H 8.158161 8.225245 9.524998 10.648041 10.604442 40 H 5.908068 6.170949 7.524626 8.522719 8.341025 41 H 2.150455 1.081448 2.148974 3.409425 3.876810 42 H 3.915783 3.409221 2.147432 1.083647 2.170203 43 H 3.415508 3.878814 3.388974 2.170864 1.083973 44 H 2.733004 3.972721 4.901807 4.953540 4.023577 45 H 3.465978 4.491262 5.710653 6.128542 5.423725 46 H 3.343207 3.695686 4.800962 5.513400 5.284195 47 H 4.029741 4.760655 5.691659 6.023127 5.463612 48 H 2.683937 3.213431 3.975660 4.305346 3.920483 31 32 33 34 35 31 C 0.000000 32 H 6.488026 0.000000 33 H 3.048007 4.167457 0.000000 34 H 4.450410 4.854043 4.842125 0.000000 35 H 2.821795 7.141665 4.806299 3.539279 0.000000 36 H 7.849085 8.715825 8.573988 5.297183 5.226281 37 H 9.139439 8.317474 9.273898 5.687302 6.840269 38 H 11.035814 9.011902 10.864685 7.052486 8.963645 39 H 9.444056 7.169912 9.363566 4.999709 8.085393 40 H 7.130736 6.297143 7.466382 2.754880 5.626469 41 H 3.373413 5.186750 4.015799 3.191374 4.534580 42 H 3.394552 7.947232 4.652718 6.953890 6.064218 43 H 2.135921 8.017774 4.052982 6.574164 4.562960 44 H 2.791356 5.177418 2.742264 3.623961 2.606285 45 H 4.101452 4.599360 3.821631 2.526093 3.062525 46 H 4.282341 7.317087 6.162029 2.698753 3.063320 47 H 4.465136 8.551642 6.812287 3.959147 2.528055 48 H 3.114611 7.832703 5.678707 3.791258 2.481007 36 37 38 39 40 36 H 0.000000 37 H 2.320778 0.000000 38 H 4.728064 2.462171 0.000000 39 H 6.311504 4.961171 4.304306 0.000000 40 H 4.766165 4.301705 4.961591 2.477417 0.000000 41 H 8.273458 8.876352 10.159533 7.396248 5.502163 42 H 11.117658 12.271371 13.950939 11.629946 9.547228 43 H 9.708713 11.150826 13.123424 11.557235 9.250709 44 H 6.017909 7.075602 9.016341 8.242344 6.058218 45 H 4.815894 5.493487 7.295061 6.596848 4.527466 46 H 5.846420 6.913132 8.486514 6.390666 4.054187 47 H 5.426198 7.016018 8.911902 7.564033 5.172713 48 H 6.740771 8.147183 9.955525 8.097343 5.711548 41 42 43 44 45 41 H 0.000000 42 H 4.290663 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.461646 5.950337 4.497978 0.000000 45 H 4.572460 7.184072 6.067170 1.775047 0.000000 46 H 3.533776 6.476288 6.118390 4.772627 4.395140 47 H 4.928085 6.945264 6.044822 4.953346 4.849252 48 H 3.563822 5.208915 4.622636 4.450726 4.752966 46 47 48 46 H 0.000000 47 H 1.778632 0.000000 48 H 1.773143 1.774393 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319439 0.0727122 0.0650508 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0068750531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9482454969 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000513 -0.000243 0.000372 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157153 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001438 -0.000015066 0.000008810 2 9 0.000000189 0.000001681 0.000002749 3 9 -0.000001861 0.000001593 0.000002633 4 8 0.000005677 0.000016683 0.000033385 5 7 -0.000025002 0.000035777 0.000010435 6 7 0.000010489 -0.000017678 -0.000014904 7 7 -0.000002636 -0.000003115 -0.000001981 8 7 0.000001134 -0.000010757 -0.000004828 9 7 -0.015868952 0.009271395 -0.014472863 10 6 0.000001062 -0.000001877 0.000000073 11 6 0.000000252 0.000002906 -0.000001630 12 6 0.000007819 -0.000007072 -0.000011987 13 6 0.000004240 -0.000022570 -0.000000673 14 6 -0.000012989 0.000004072 -0.000006496 15 6 -0.000004373 -0.000002297 0.000000333 16 6 0.000008756 0.000008576 0.000003933 17 6 -0.000013927 0.000003052 0.000001442 18 6 0.000021710 -0.000007036 0.000003413 19 6 0.015524189 -0.009068693 0.014159978 20 6 -0.000043544 0.000026263 -0.000040787 21 6 0.000029296 -0.000038300 0.000072082 22 6 -0.000235703 0.000098602 0.000091447 23 6 0.000445689 -0.000263471 0.000410058 24 6 0.000041953 0.000013913 -0.000269074 25 6 0.000078920 -0.000015805 0.000026584 26 6 0.000021423 0.000011699 0.000004382 27 6 -0.000004770 -0.000011201 -0.000003483 28 6 0.000002300 -0.000002406 -0.000002409 29 6 0.000003333 0.000006685 0.000003011 30 6 -0.000002347 -0.000005403 -0.000002429 31 6 0.000002437 0.000001402 -0.000000079 32 1 -0.000000870 0.000000975 0.000000885 33 1 -0.000002766 0.000005460 0.000004395 34 1 -0.000010492 -0.000019883 -0.000017044 35 1 0.000007866 0.000008776 -0.000006390 36 1 0.000000316 0.000011036 0.000004813 37 1 0.000003079 -0.000009014 0.000005926 38 1 0.000004198 -0.000000352 -0.000010406 39 1 -0.000008527 0.000003654 0.000006609 40 1 0.000005734 -0.000006052 0.000003123 41 1 0.000002874 0.000004483 0.000001396 42 1 -0.000002243 -0.000004725 -0.000001847 43 1 0.000000821 0.000000739 0.000000260 44 1 -0.000013725 -0.000016477 0.000000519 45 1 0.000018568 0.000010648 0.000006583 46 1 0.000004086 0.000003624 -0.000005419 47 1 0.000004138 -0.000004757 0.000004159 48 1 -0.000006382 0.000000311 0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868952 RMS 0.002727950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393213 RMS 0.001451281 Search for a local minimum. Step number 165 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312030 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 0.00001 0.00000 0.00002 0.00002 3.31655 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58094 0.00000 0.00000 0.00000 0.00000 2.58095 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66330 0.00000 0.00000 0.00000 0.00000 2.66330 R6 1.84284 -0.00001 0.00000 -0.00001 -0.00001 1.84282 R7 2.57168 0.00000 0.00000 0.00000 0.00000 2.57169 R8 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50380 -0.00000 0.00000 -0.00000 -0.00000 2.50380 R11 2.57877 0.00000 0.00000 0.00000 0.00000 2.57877 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49803 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61738 -0.00000 0.00000 -0.00000 -0.00000 2.61738 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94981 0.00000 0.00000 0.00000 0.00000 2.94981 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97287 0.00000 0.00000 0.00001 0.00001 2.97288 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91130 0.00000 0.00000 0.00000 0.00000 2.91130 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78242 -0.00003 0.00000 -0.00007 -0.00007 2.78235 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65622 0.00007 0.00000 0.00015 0.00015 2.65636 R34 2.65548 0.00007 0.00000 0.00014 0.00014 2.65562 R35 2.62265 -0.00007 0.00000 -0.00015 -0.00015 2.62250 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65385 0.00020 0.00000 0.00043 0.00043 2.65428 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R43 2.64185 0.00000 0.00000 0.00000 0.00000 2.64185 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86822 0.00000 0.00000 0.00000 0.00000 1.86822 A3 1.91206 0.00000 0.00000 0.00000 0.00000 1.91207 A4 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A5 2.26498 0.00000 0.00000 0.00000 0.00000 2.26498 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78653 0.00000 0.00000 0.00000 0.00000 1.78653 A8 1.96723 -0.00001 0.00000 -0.00001 -0.00001 1.96721 A9 2.01419 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A13 2.14234 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A16 1.90940 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A17 1.85674 -0.00000 0.00000 -0.00000 -0.00000 1.85674 A18 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A19 1.91602 0.00000 0.00000 0.00000 0.00000 1.91602 A20 1.90110 0.00000 0.00000 0.00000 0.00000 1.90110 A21 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A22 1.92493 0.00000 0.00000 0.00001 0.00001 1.92494 A23 1.86768 0.00000 0.00000 0.00000 0.00000 1.86768 A24 1.91656 -0.00000 0.00000 -0.00000 -0.00000 1.91656 A25 1.90693 0.00000 0.00000 0.00000 0.00000 1.90693 A26 1.92880 -0.00000 0.00000 -0.00001 -0.00001 1.92879 A27 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A28 1.92616 0.00000 0.00000 0.00001 0.00001 1.92617 A29 1.88486 -0.00000 0.00000 -0.00001 -0.00001 1.88486 A30 1.91508 -0.00000 0.00000 -0.00001 -0.00001 1.91507 A31 1.90624 0.00000 0.00000 0.00000 0.00000 1.90625 A32 1.89258 0.00000 0.00000 0.00000 0.00000 1.89258 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89423 0.00000 0.00000 0.00000 0.00000 1.89423 A39 1.98101 0.00000 0.00000 0.00000 0.00000 1.98101 A40 2.13907 -0.00000 0.00000 -0.00001 -0.00001 2.13907 A41 2.16308 0.00000 0.00000 0.00001 0.00001 2.16308 A42 1.93158 -0.00001 0.00000 -0.00002 -0.00002 1.93156 A43 2.11025 0.00000 0.00000 0.00000 0.00000 2.11026 A44 2.24104 0.00001 0.00000 0.00001 0.00001 2.24105 A45 1.98856 0.00001 0.00000 0.00002 0.00002 1.98858 A46 2.08397 -0.00000 0.00000 -0.00001 -0.00001 2.08396 A47 2.21061 -0.00000 0.00000 -0.00001 -0.00001 2.21060 A48 2.11820 -0.00002 0.00000 -0.00004 -0.00004 2.11815 A49 2.09342 -0.00002 0.00000 -0.00005 -0.00005 2.09337 A50 2.07157 0.00004 0.00000 0.00009 0.00009 2.07166 A51 2.11029 0.00001 0.00000 0.00003 0.00003 2.11032 A52 2.09622 0.00000 0.00000 0.00000 0.00000 2.09623 A53 2.07648 -0.00002 0.00000 -0.00003 -0.00003 2.07645 A54 2.09353 -0.00004 0.00000 -0.00009 -0.00009 2.09345 A55 2.10120 0.00002 0.00000 0.00005 0.00005 2.10125 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 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-0.00001 0.00178 D121 3.13357 -0.00000 0.00000 -0.00000 -0.00000 3.13357 D122 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D123 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D124 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032682 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.640269D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012114 7.923152 6.659449 2 9 0 -2.051052 10.791710 2.834877 3 9 0 2.376183 9.529082 -0.064948 4 8 0 1.080594 8.396829 4.427544 5 7 0 1.116935 11.146419 5.106931 6 7 0 2.111564 10.852415 5.987991 7 7 0 2.785252 12.454592 4.522310 8 7 0 -0.511739 7.354576 6.481805 9 7 0 3.780196 4.329289 12.020961 10 6 0 3.081532 11.665036 5.595171 11 6 0 1.545112 12.094484 4.239841 12 6 0 -0.120697 10.396011 5.121568 13 6 0 -0.069983 9.166098 4.161681 14 6 0 -1.365084 8.292220 4.345912 15 6 0 -1.340051 7.063534 3.416861 16 6 0 -1.495748 7.843695 5.779393 17 6 0 -2.217423 7.247910 8.039773 18 6 0 -0.890748 7.016689 7.770435 19 6 0 3.001958 4.783984 11.311160 20 6 0 0.108298 6.452752 8.693322 21 6 0 -0.128648 6.388004 10.077381 22 6 0 0.813309 5.840763 10.937115 23 6 0 2.027231 5.349085 10.426748 24 6 0 2.278562 5.418898 9.046598 25 6 0 1.327940 5.964937 8.193955 26 6 0 0.043995 9.657022 2.718962 27 6 0 1.171512 9.351843 1.950852 28 6 0 1.279032 9.838776 0.653824 29 6 0 0.298835 10.634141 0.072621 30 6 0 -0.830917 10.947014 0.828045 31 6 0 -0.935325 10.456829 2.121886 32 1 0 4.034964 11.694729 6.104019 33 1 0 0.926894 12.477665 3.440446 34 1 0 0.969258 8.014350 5.317652 35 1 0 -2.229342 8.913117 4.097952 36 1 0 -2.763544 7.040545 8.947909 37 1 0 -1.049098 6.786428 10.491155 38 1 0 0.623122 5.798050 12.004000 39 1 0 3.216250 5.043050 8.651947 40 1 0 1.520354 6.013121 7.128742 41 1 0 1.961517 8.746691 2.374187 42 1 0 0.424905 10.995376 -0.941236 43 1 0 -1.630138 11.562911 0.431923 44 1 0 -0.946934 11.054295 4.848537 45 1 0 -0.262819 10.057281 6.148056 46 1 0 -0.443279 6.472304 3.611784 47 1 0 -2.221343 6.438149 3.582606 48 1 0 -1.328639 7.377162 2.370252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876435 0.000000 3 F 8.765288 5.440922 0.000000 4 O 4.685726 4.251970 4.810720 0.000000 5 N 5.463406 3.914612 5.563256 2.832514 0.000000 6 N 5.939993 5.222373 6.201556 3.086713 1.360879 7 N 7.662295 5.385392 5.456087 4.402304 2.199178 8 N 2.570352 5.242467 7.478539 2.800322 4.349819 9 N 9.370012 12.655057 13.231716 9.027332 10.068268 10 C 7.229585 5.892821 6.090712 4.006031 2.089733 11 C 6.634969 4.074744 5.079683 3.731443 1.354256 12 C 4.103706 3.018576 5.821162 2.433413 1.447432 13 C 4.054614 2.885768 4.896925 1.409356 2.494783 14 C 2.863804 3.000205 5.914608 2.449275 3.858241 15 C 3.748215 3.839729 5.657942 2.942563 5.055993 16 C 1.755043 4.203490 7.210319 2.961586 4.264540 17 C 1.729965 6.298979 9.591218 5.024454 5.909135 18 C 2.560499 6.321141 8.853146 4.118968 5.308457 19 C 8.225682 11.553054 12.341936 8.008025 9.084401 20 C 4.004458 7.603336 9.555857 4.787657 5.992500 21 C 4.727929 8.691497 10.909050 6.117050 6.992808 22 C 6.104803 9.917797 11.708614 6.998530 7.888803 23 C 6.798040 10.192696 11.299107 6.795242 7.920743 24 C 6.321472 9.284295 9.996170 5.624843 7.048038 25 C 5.002538 7.964612 9.056015 4.490115 6.035063 26 C 5.279540 2.385409 3.633954 2.362599 3.011960 27 C 6.458698 3.638631 2.355015 2.655997 3.631022 28 C 7.625686 4.093230 1.347696 4.044694 4.643961 29 C 7.854817 3.629994 2.357001 4.958030 5.126011 30 C 6.921462 2.353769 3.618488 4.807672 4.705609 31 C 5.596610 1.365777 4.075420 3.691014 3.687519 32 H 8.012153 6.967232 6.745201 4.734450 3.132048 33 H 6.827983 3.475245 4.804412 4.201335 2.141379 34 H 4.202387 4.795850 5.765954 0.975181 3.142621 35 H 2.855526 2.270740 6.238590 3.366134 4.147679 36 H 2.465326 7.207499 10.669639 6.086921 6.831502 37 H 4.452812 8.698550 11.431798 6.625433 7.258862 38 H 6.804059 10.777785 12.753561 8.022819 8.741765 39 H 7.145456 9.727788 9.839434 5.801245 7.363788 40 H 4.940822 7.350315 8.052552 3.629314 5.531836 41 H 6.616547 4.527146 2.594892 2.261571 3.733618 42 H 8.889436 4.520052 2.593334 6.000514 6.089503 43 H 7.344371 2.558536 4.520393 5.773831 5.438343 44 H 4.165144 2.311461 6.124681 3.369010 2.082020 45 H 3.517762 3.835924 6.770874 2.742630 2.043008 46 H 4.241714 4.673948 5.550821 2.586783 5.149474 47 H 3.506782 4.420587 6.632930 3.931048 5.969545 48 H 4.639979 3.520922 4.928150 3.328149 5.260945 6 7 8 9 10 6 N 0.000000 7 N 2.273554 0.000000 8 N 4.400051 6.381218 0.000000 9 N 9.040588 11.101362 7.632517 0.000000 10 C 1.324952 1.364629 5.681354 9.777121 0.000000 11 C 2.218024 1.321898 5.632385 11.217829 2.093306 12 C 2.437619 3.611289 3.354622 9.981168 3.476923 13 C 3.307298 4.369967 2.976530 9.999344 4.269851 14 C 4.619319 5.880625 2.483830 10.054109 5.719172 15 C 5.734106 6.877765 3.188211 10.378996 6.743089 16 C 4.701979 6.416198 1.304183 8.896280 5.965574 17 C 5.995198 8.031740 2.312575 7.767860 7.318880 18 C 5.186886 7.323530 1.385057 6.863440 6.489832 19 C 8.121255 10.245666 6.502052 1.147266 8.945823 20 C 5.539759 7.783670 2.467497 5.391207 6.753263 21 C 6.455434 8.726576 3.742885 4.826476 7.631679 22 C 7.162119 9.422368 4.888473 3.501670 8.222126 23 C 7.070807 9.269586 5.102052 2.579610 8.021654 24 C 6.237473 8.380150 4.255678 3.505566 7.181320 25 C 5.419205 7.597392 2.871755 4.830619 6.505374 26 C 4.048500 4.311954 4.446244 11.352142 4.640186 27 C 4.408390 4.340922 5.229909 11.551554 4.720180 28 C 5.493079 4.906768 6.583576 12.877193 5.567867 29 C 6.190737 5.412581 7.245013 13.951124 6.269346 30 C 5.940723 5.384892 6.706153 13.796304 6.208728 31 C 4.938298 4.857549 5.367708 12.560835 5.445972 32 H 2.102956 2.154293 6.296996 9.451181 1.081130 33 H 3.245746 2.150454 6.129076 12.172206 3.153675 34 H 3.131906 4.862731 1.995973 8.149565 4.226846 35 H 5.116306 6.153721 3.325953 10.949890 6.166044 36 H 6.859894 8.926756 3.354238 7.721081 8.172618 37 H 6.841090 9.080608 4.084903 5.630269 8.051930 38 H 7.997151 10.245001 5.848532 3.482048 9.029861 39 H 6.485808 8.495329 4.893932 3.489663 7.294705 40 H 5.006956 7.063002 2.519411 5.645882 6.060797 41 H 4.185232 4.363657 4.992745 10.764817 4.488420 42 H 7.132982 6.127877 8.320712 14.957046 7.087363 43 H 6.736099 6.084573 7.453990 14.693631 6.990664 44 H 3.270095 3.999559 4.067539 10.909405 4.142342 45 H 2.509094 4.204865 2.734587 9.145867 3.751698 46 H 5.599907 6.858589 3.003350 9.651141 6.581989 47 H 6.636694 7.883313 3.488258 10.567479 7.713057 48 H 6.082797 6.880098 4.191981 11.336927 6.945183 11 12 13 14 15 11 C 0.000000 12 C 2.537158 0.000000 13 C 3.345159 1.560974 0.000000 14 C 4.789332 2.564387 1.573179 0.000000 15 C 5.857637 3.936782 2.566827 1.540594 0.000000 16 C 5.448510 2.972847 2.529535 1.507686 2.492880 17 C 7.217024 4.777313 4.830170 3.932134 4.709044 18 C 6.646993 4.362258 4.279804 3.685015 4.376948 19 C 10.274695 8.919466 8.930554 8.938314 9.293511 20 C 7.329875 5.325332 5.284865 4.945146 5.505616 21 C 8.333202 6.373717 6.535805 6.164783 6.803409 22 C 9.192281 7.446022 7.598984 7.361996 7.917471 23 C 9.165733 7.630858 7.630135 7.559525 7.963444 24 C 8.258711 6.777460 6.589354 6.605194 6.891526 25 C 7.297501 5.583236 5.334871 5.241761 5.580835 26 C 3.241550 2.519076 1.528213 2.548559 3.021394 27 C 3.591814 3.579599 2.542357 3.646017 3.700472 28 C 4.244824 4.714922 3.818036 4.797364 4.711256 29 C 4.588194 5.071940 4.360228 5.149198 5.159372 30 C 4.313068 4.386611 3.855362 4.439443 4.694955 31 C 3.649687 3.108924 2.564287 3.133132 3.654478 32 H 3.135973 4.463339 5.197811 6.620312 7.586802 33 H 1.080765 2.873483 3.532765 4.857056 5.869618 34 H 4.259199 2.626550 1.934635 2.543746 3.138465 35 H 4.938393 2.773652 2.175061 1.092674 2.162332 36 H 8.140806 5.734517 5.889077 4.969986 5.711336 37 H 8.601413 6.536320 6.832549 6.334924 7.085695 38 H 10.038790 8.310378 8.563066 8.295792 8.899127 39 H 8.484227 7.228622 6.925412 7.077264 7.228303 40 H 6.732706 5.092300 4.612362 4.611311 4.802431 41 H 3.855098 3.821515 2.738253 3.893651 3.849745 42 H 5.413544 6.116740 5.443430 6.202019 6.129229 43 H 4.986484 5.062888 4.699989 5.107542 5.407254 44 H 2.768175 1.091123 2.192282 2.838404 4.257982 45 H 3.325672 1.090236 2.185653 2.752845 4.193134 46 H 5.996421 4.216513 2.774574 2.168124 1.091672 47 H 6.827318 4.737699 3.522128 2.180228 1.093277 48 H 5.831546 4.259379 2.827317 2.177588 1.092649 16 17 18 19 20 16 C 0.000000 17 C 2.446445 0.000000 18 C 2.239243 1.373344 0.000000 19 C 7.758327 6.634369 5.716193 0.000000 20 C 3.605366 2.543302 1.472358 4.243952 0.000000 21 C 4.739272 3.042083 2.509590 3.727704 1.405687 22 C 5.995462 4.422668 3.783447 2.459040 2.430263 23 C 6.342899 5.226880 4.283865 1.432347 2.811610 24 C 5.549746 4.957102 3.771744 2.460622 2.429753 25 C 4.163298 3.773513 2.491612 3.730141 1.405296 26 C 3.876236 6.263295 5.776027 10.311251 6.779709 27 C 4.903725 7.279174 6.601016 10.575029 7.415933 28 C 6.160456 8.572633 7.957278 11.920496 8.801665 29 C 6.601088 9.015188 8.588213 12.955152 9.583152 30 C 5.881194 8.222821 7.977958 12.750277 9.107310 31 C 4.529889 6.852906 6.613823 11.494612 7.765664 32 H 6.747193 7.912881 6.994544 8.714345 7.042834 33 H 5.728312 7.641393 7.202423 11.200302 8.035072 34 H 2.513679 4.260553 3.235908 7.105580 3.817720 35 H 2.123456 4.279136 4.344583 9.820723 5.712738 36 H 3.505974 1.079796 2.212324 6.627068 2.942413 37 H 4.849536 2.754491 2.735034 4.592739 2.164050 38 H 6.886218 5.087818 4.658321 2.677166 3.413835 39 H 6.188546 5.895843 4.641093 2.680382 3.412965 40 H 3.777382 4.040503 2.689300 4.604188 2.152925 41 H 4.935941 7.197830 6.344117 9.831330 6.973381 42 H 7.667389 10.083844 9.667166 13.976544 10.656471 43 H 6.515064 8.766043 8.664213 13.629672 9.868464 44 H 3.387572 5.127055 4.984266 9.832397 6.088520 45 H 2.560467 3.910452 3.503086 8.069949 4.428175 46 H 2.772532 4.832830 4.217934 8.602353 5.111423 47 H 2.707014 4.530129 4.432054 9.473631 5.616659 48 H 3.444970 5.740219 5.429886 10.267350 6.549850 21 22 23 24 25 21 C 0.000000 22 C 1.387767 0.000000 23 C 2.418516 1.405641 0.000000 24 C 2.792192 2.428783 1.404584 0.000000 25 C 2.418249 2.793777 2.419431 1.388827 0.000000 26 C 8.053733 9.093608 9.049945 7.936873 6.727225 27 C 8.747299 9.654476 9.412499 8.187993 7.104361 28 C 10.133747 11.042965 10.780871 9.537979 8.477181 29 C 10.876931 11.886058 11.752749 10.566472 9.424255 30 C 10.335762 11.444237 11.473487 10.381403 9.150868 31 C 8.971954 10.103169 10.190020 9.146663 7.884762 32 H 7.828448 8.246623 7.936257 7.150509 6.672805 33 H 9.069016 10.013062 10.041704 9.114940 8.072937 34 H 5.148342 6.027202 5.858823 4.728180 3.549911 35 H 6.822219 8.091429 8.418692 7.551149 6.174403 36 H 2.940101 4.265008 5.291458 5.297387 4.297165 37 H 1.084980 2.135819 3.396160 3.876881 3.406213 38 H 2.150596 1.084546 2.158892 3.410347 3.878281 39 H 3.876738 3.410639 2.158087 1.084559 2.150661 40 H 3.399149 3.877283 3.402163 2.146195 1.083524 41 H 8.322944 9.115181 8.740239 7.462961 6.481456 42 H 11.955928 12.954385 12.793713 11.588355 10.467688 43 H 11.048484 12.209523 12.324143 11.280047 10.016820 44 H 7.055825 8.206713 8.515369 7.732091 6.501418 45 H 5.377843 6.470870 6.761556 6.031149 4.843913 46 H 6.473797 7.459110 7.335447 6.168897 4.938717 47 H 6.823782 7.978395 8.128882 7.151450 5.838312 48 H 7.862458 8.963236 8.960027 7.837110 6.554945 26 27 28 29 30 26 C 0.000000 27 C 1.398006 0.000000 28 C 2.413120 1.389585 0.000000 29 C 2.832459 2.435898 1.389671 0.000000 30 C 2.450534 2.795529 2.389649 1.394594 0.000000 31 C 1.398306 2.385164 2.727741 2.398766 1.387519 32 H 5.615932 5.562128 6.383130 7.173651 7.216078 33 H 3.042381 3.471238 3.853959 3.890409 3.501062 34 H 3.210556 3.628379 5.017547 5.901111 5.656652 35 H 2.760991 4.045779 5.002755 5.055383 4.096904 36 H 7.316284 8.353776 9.641803 10.053001 9.215625 37 H 8.357161 9.189627 10.559834 11.187835 10.523011 38 H 10.071692 10.676890 12.065827 12.878305 12.390643 39 H 8.157956 8.225043 9.524798 10.647837 10.604234 40 H 5.907944 6.170843 7.524523 8.522603 8.340896 41 H 2.150457 1.081448 2.148974 3.409426 3.876811 42 H 3.915780 3.409221 2.147433 1.083647 2.170203 43 H 3.415506 3.878815 3.388975 2.170864 1.083973 44 H 2.733021 3.972749 4.901839 4.953569 4.023596 45 H 3.465981 4.491266 5.710660 6.128550 5.423733 46 H 3.343201 3.695672 4.800939 5.513374 5.284174 47 H 4.029737 4.760641 5.691630 6.023092 5.463584 48 H 2.683931 3.213412 3.975628 4.305310 3.920455 31 32 33 34 35 31 C 0.000000 32 H 6.487955 0.000000 33 H 3.047990 4.167458 0.000000 34 H 4.450400 4.854083 4.842198 0.000000 35 H 2.821766 7.141652 4.806262 3.539278 0.000000 36 H 7.849074 8.716011 8.574017 5.297252 5.226278 37 H 9.139444 8.317816 9.274008 5.687415 6.840235 38 H 11.035812 9.012284 10.864805 7.052592 8.963581 39 H 9.443848 7.169871 9.363460 4.999512 8.085218 40 H 7.130603 6.297141 7.466328 2.754754 5.626356 41 H 3.373414 5.186690 4.015909 3.191377 4.534574 42 H 3.394551 7.947153 4.652775 6.953884 6.064177 43 H 2.135921 8.017695 4.052950 6.574153 4.562918 44 H 2.791366 5.177422 2.742250 3.623965 2.606260 45 H 4.101456 4.599360 3.821626 2.526095 3.062556 46 H 4.282329 7.317077 6.162069 2.698731 3.063323 47 H 4.465123 8.551640 6.812295 3.959133 2.528064 48 H 3.114599 7.832665 5.678722 3.791240 2.481002 36 37 38 39 40 36 H 0.000000 37 H 2.320669 0.000000 38 H 4.727895 2.462096 0.000000 39 H 6.311538 4.961375 4.304718 0.000000 40 H 4.766210 4.301850 4.961796 2.477348 0.000000 41 H 8.273510 8.876463 10.159679 7.396052 5.502074 42 H 11.117647 12.271409 13.951008 11.629744 9.547115 43 H 9.708677 11.150808 13.123405 11.557026 9.250576 44 H 6.017899 7.075610 9.016309 8.242153 6.058075 45 H 4.815963 5.493562 7.295068 6.596658 4.527326 46 H 5.846432 6.913135 8.486526 6.390474 4.054097 47 H 5.426172 7.015946 8.911823 7.563858 5.172623 48 H 6.740759 8.147157 9.955504 8.097147 5.711444 41 42 43 44 45 41 H 0.000000 42 H 4.290663 0.000000 43 H 4.960189 2.535915 0.000000 44 H 4.461674 5.950368 4.497993 0.000000 45 H 4.572461 7.184082 6.067179 1.775049 0.000000 46 H 3.533769 6.476257 6.118368 4.772616 4.395145 47 H 4.928079 6.945220 6.044792 4.953332 4.849275 48 H 3.563812 5.208871 4.622609 4.450719 4.752979 46 47 48 46 H 0.000000 47 H 1.778632 0.000000 48 H 1.773142 1.774392 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320852 0.0727643 0.0651016 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8781265552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8194827573 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000562 0.000229 -0.000348 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120157 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003016 0.000000602 -0.000023628 2 9 0.000002910 0.000003501 -0.000002405 3 9 0.000005651 -0.000000110 -0.000003124 4 8 0.000009985 0.000025532 0.000019935 5 7 -0.000017910 0.000037755 0.000010571 6 7 0.000008987 -0.000012927 -0.000019298 7 7 0.000005617 0.000001107 -0.000001593 8 7 -0.000006921 0.000000062 0.000000520 9 7 0.027139245 -0.015852328 0.024749575 10 6 -0.000001526 -0.000001135 -0.000002283 11 6 -0.000003222 -0.000002830 0.000002880 12 6 0.000001368 -0.000011041 -0.000009873 13 6 -0.000000341 -0.000031070 0.000001737 14 6 -0.000011851 0.000000079 -0.000003725 15 6 -0.000002664 0.000003426 -0.000002446 16 6 -0.000022646 0.000017465 0.000002334 17 6 0.000024726 -0.000008557 -0.000005953 18 6 -0.000036725 0.000007464 -0.000006402 19 6 -0.026549087 0.015511557 -0.024212239 20 6 0.000076889 -0.000038134 0.000069725 21 6 -0.000063189 0.000035576 -0.000128664 22 6 0.000402875 -0.000165091 -0.000155756 23 6 -0.000764984 0.000444386 -0.000701523 24 6 -0.000075080 -0.000030944 0.000459818 25 6 -0.000114320 0.000075536 -0.000038805 26 6 0.000024432 0.000011962 0.000007390 27 6 -0.000006132 -0.000009080 -0.000004780 28 6 -0.000005864 -0.000000302 0.000002515 29 6 0.000004871 0.000005870 0.000002238 30 6 -0.000003215 -0.000004891 -0.000001993 31 6 -0.000000088 0.000001623 0.000001740 32 1 -0.000000548 0.000001039 0.000000837 33 1 -0.000002860 0.000004745 0.000004571 34 1 -0.000018435 -0.000029005 -0.000001683 35 1 0.000008360 0.000007209 -0.000006434 36 1 0.000004579 0.000009616 0.000000700 37 1 -0.000012033 0.000001169 -0.000010803 38 1 -0.000008246 0.000000956 0.000017816 39 1 0.000015321 -0.000003910 -0.000010546 40 1 -0.000012158 0.000002204 -0.000005577 41 1 0.000001919 0.000003974 0.000002885 42 1 -0.000002107 -0.000004469 -0.000002168 43 1 0.000000618 0.000000788 0.000000082 44 1 -0.000012928 -0.000015981 0.000001062 45 1 0.000017312 0.000007844 0.000004270 46 1 0.000004025 0.000003358 -0.000004396 47 1 0.000004494 -0.000003245 0.000005915 48 1 -0.000006088 -0.000001356 -0.000003020 ------------------------------------------------------------------- Cartesian Forces: Max 0.027139245 RMS 0.004665064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004784 RMS 0.002481827 Search for a local minimum. Step number 166 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312009 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31655 -0.00002 0.00000 -0.00002 -0.00002 3.31653 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58095 -0.00000 0.00000 -0.00000 -0.00000 2.58094 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66330 -0.00000 0.00000 -0.00000 -0.00000 2.66330 R6 1.84282 0.00001 0.00000 0.00001 0.00001 1.84284 R7 2.57169 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55917 -0.00000 0.00000 -0.00000 -0.00000 2.55917 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50380 0.00000 0.00000 0.00000 0.00000 2.50380 R11 2.57877 -0.00000 0.00000 -0.00000 -0.00000 2.57877 R12 2.49803 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94981 -0.00000 0.00000 -0.00000 -0.00000 2.94981 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97288 -0.00001 0.00000 -0.00001 -0.00001 2.97287 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91130 -0.00000 0.00000 -0.00000 -0.00000 2.91130 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78235 0.00005 0.00000 0.00007 0.00007 2.78242 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65636 -0.00012 0.00000 -0.00014 -0.00014 2.65622 R34 2.65562 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62250 0.00012 0.00000 0.00015 0.00015 2.62265 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65428 -0.00034 0.00000 -0.00043 -0.00043 2.65385 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04756 0.00000 0.00000 0.00000 0.00000 2.04757 R43 2.64185 -0.00000 0.00000 -0.00000 -0.00000 2.64185 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 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0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00177 D121 3.13357 -0.00000 0.00000 -0.00000 -0.00000 3.13357 D122 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D123 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D124 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032637 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.388432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012664 7.923599 6.658836 2 9 0 -2.051107 10.792118 2.834300 3 9 0 2.376283 9.529117 -0.065130 4 8 0 1.080226 8.396995 4.427255 5 7 0 1.116695 11.146607 5.106618 6 7 0 2.111264 10.852541 5.987722 7 7 0 2.785119 12.454693 4.522090 8 7 0 -0.512316 7.354878 6.481379 9 7 0 3.797466 4.318648 12.037573 10 6 0 3.081298 11.665111 5.594958 11 6 0 1.544970 12.094655 4.239558 12 6 0 -0.120981 10.396264 5.121173 13 6 0 -0.070272 9.166346 4.161293 14 6 0 -1.365447 8.292561 4.345418 15 6 0 -1.340424 7.063872 3.416372 16 6 0 -1.496251 7.844054 5.778892 17 6 0 -2.218091 7.248307 8.039221 18 6 0 -0.891417 7.017007 7.769989 19 6 0 3.001345 4.783863 11.311352 20 6 0 0.107561 6.453003 8.692964 21 6 0 -0.129422 6.388228 10.076938 22 6 0 0.812564 5.840889 10.936706 23 6 0 2.026315 5.349239 10.426520 24 6 0 2.277697 5.419049 9.046611 25 6 0 1.327174 5.965150 8.193772 26 6 0 0.043863 9.657261 2.718582 27 6 0 1.171422 9.351991 1.950570 28 6 0 1.279091 9.838903 0.653547 29 6 0 0.299006 10.634337 0.072252 30 6 0 -0.830786 10.947304 0.827576 31 6 0 -0.935344 10.457140 2.121414 32 1 0 4.034706 11.694745 6.103855 33 1 0 0.926813 12.477878 3.440137 34 1 0 0.968769 8.014508 5.317353 35 1 0 -2.229642 8.913515 4.097385 36 1 0 -2.764283 7.040980 8.947319 37 1 0 -1.049878 6.786675 10.490691 38 1 0 0.622318 5.798161 12.003593 39 1 0 3.215418 5.043155 8.652049 40 1 0 1.519713 6.013315 7.128579 41 1 0 1.961344 8.746782 2.373980 42 1 0 0.425190 10.995549 -0.941599 43 1 0 -1.629927 11.563259 0.431379 44 1 0 -0.947162 11.054594 4.848085 45 1 0 -0.263193 10.057541 6.147651 46 1 0 -0.443705 6.472584 3.611365 47 1 0 -2.221770 6.438547 3.582054 48 1 0 -1.328912 7.377493 2.369761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876482 0.000000 3 F 8.765282 5.440924 0.000000 4 O 4.685702 4.251984 4.810716 0.000000 5 N 5.463403 3.914596 5.563256 2.832531 0.000000 6 N 5.940012 5.222361 6.201508 3.086714 1.360877 7 N 7.662297 5.385339 5.456073 4.402337 2.199182 8 N 2.570346 5.242488 7.478509 2.800289 4.349811 9 N 9.397040 12.681162 13.253082 9.051699 10.091863 10 C 7.229600 5.892786 6.090658 4.006046 2.089733 11 C 6.634956 4.074693 5.079705 3.731475 1.354255 12 C 4.103694 3.018589 5.821170 2.433412 1.447436 13 C 4.054603 2.885785 4.896927 1.409355 2.494788 14 C 2.863801 3.000233 5.914605 2.449269 3.858243 15 C 3.748212 3.839752 5.657932 2.942558 5.055996 16 C 1.755032 4.203518 7.210309 2.961570 4.264539 17 C 1.729979 6.299023 9.591187 5.024407 5.909120 18 C 2.560519 6.321184 8.853115 4.118933 5.308451 19 C 8.226309 11.553650 12.342305 8.008509 9.084886 20 C 4.004514 7.603401 9.555825 4.787636 5.992508 21 C 4.727988 8.691544 10.908955 6.116969 6.992787 22 C 6.104934 9.917876 11.708486 6.998448 7.888794 23 C 6.798094 10.192748 11.299053 6.795225 7.920748 24 C 6.321563 9.284461 9.996309 5.624993 7.048148 25 C 5.002573 7.964694 9.056045 4.490156 6.035091 26 C 5.279540 2.385412 3.633959 2.362600 3.011948 27 C 6.458687 3.638631 2.355019 2.655993 3.631016 28 C 7.625684 4.093229 1.347700 4.044691 4.643953 29 C 7.854830 3.629991 2.357003 4.958029 5.126000 30 C 6.921487 2.353764 3.618491 4.807674 4.705593 31 C 5.596632 1.365776 4.075424 3.691019 3.687503 32 H 8.012176 6.967198 6.745124 4.734458 3.132048 33 H 6.827955 3.475174 4.804483 4.201374 2.141377 34 H 4.202339 4.795865 5.765957 0.975189 3.142664 35 H 2.855536 2.270773 6.238593 3.366130 4.147677 36 H 2.465333 7.207543 10.669606 6.086872 6.831483 37 H 4.452891 8.698641 11.431751 6.625385 7.258877 38 H 6.804190 10.777882 12.753451 8.022750 8.741771 39 H 7.145548 9.727953 9.839574 5.801394 7.363888 40 H 4.940879 7.350412 8.052579 3.629357 5.531857 41 H 6.616523 4.527146 2.594896 2.261561 3.733617 42 H 8.889451 4.520049 2.593335 6.000512 6.089493 43 H 7.344406 2.558530 4.520395 5.773835 5.438325 44 H 4.165123 2.311476 6.124708 3.369010 2.082021 45 H 3.517756 3.835953 6.770873 2.742617 2.043014 46 H 4.241707 4.673965 5.550797 2.586774 5.149478 47 H 3.506777 4.420616 6.632923 3.931038 5.969546 48 H 4.639981 3.520941 4.928149 3.328154 5.260951 6 7 8 9 10 6 N 0.000000 7 N 2.273554 0.000000 8 N 4.400058 6.381223 0.000000 9 N 9.062877 11.122166 7.659257 0.000000 10 C 1.324952 1.364628 5.681365 9.797485 0.000000 11 C 2.218020 1.321900 5.632377 11.240510 2.093303 12 C 2.437625 3.611295 3.354598 10.006409 3.476929 13 C 3.307294 4.369973 2.976510 10.024737 4.269850 14 C 4.619327 5.880626 2.483829 10.080521 5.719177 15 C 5.734109 6.877766 3.188215 10.404772 6.743090 16 C 4.701996 6.416204 1.304189 8.923173 5.965589 17 C 5.995204 8.031736 2.312552 7.794655 7.318886 18 C 5.186896 7.323537 1.385060 6.890504 6.489845 19 C 8.121708 10.246096 6.502659 1.173725 8.946235 20 C 5.539774 7.783688 2.467536 5.418236 6.753282 21 C 6.455421 8.726563 3.742869 4.852597 7.631669 22 C 7.162103 9.422350 4.888498 3.526864 8.222103 23 C 7.070819 9.269605 5.102095 2.606643 8.021672 24 C 6.237574 8.380278 4.255822 3.530784 7.181432 25 C 5.419229 7.597436 2.871821 4.856760 6.505408 26 C 4.048470 4.311931 4.446227 11.376903 4.640152 27 C 4.408349 4.340909 5.229881 11.574898 4.720139 28 C 5.493032 4.906740 6.583551 12.900058 5.567812 29 C 6.190692 5.412533 7.244998 13.974837 6.269284 30 C 5.940686 5.384833 6.706149 13.821137 6.208670 31 C 4.938269 4.857501 5.367707 12.586135 5.445927 32 H 2.102956 2.154292 6.297013 9.469535 1.081130 33 H 3.245741 2.150456 6.129060 12.195475 3.153672 34 H 3.131951 4.862799 1.995916 8.174489 4.226907 35 H 5.116313 6.153710 3.325956 10.976585 6.166043 36 H 6.859897 8.926747 3.354215 7.747084 8.172621 37 H 6.841112 9.080630 4.084900 5.655152 8.051953 38 H 7.997151 10.245000 5.848556 3.503096 9.029855 39 H 6.485890 8.495447 4.894065 3.510764 7.294799 40 H 5.006955 7.063030 2.519484 5.670827 6.060803 41 H 4.185191 4.363666 4.992705 10.787249 4.488389 42 H 7.132936 6.127827 8.320697 14.980393 7.087298 43 H 6.736065 6.084504 7.453993 14.718856 6.990605 44 H 3.270102 3.999559 4.067510 10.934953 4.142347 45 H 2.509113 4.204877 2.734561 9.171425 3.751715 46 H 5.599907 6.858597 3.003353 9.676154 6.581992 47 H 6.636698 7.883313 3.488263 10.593440 7.713059 48 H 6.082796 6.880097 4.191985 11.362345 6.945179 11 12 13 14 15 11 C 0.000000 12 C 2.537158 0.000000 13 C 3.345165 1.560974 0.000000 14 C 4.789327 2.564382 1.573175 0.000000 15 C 5.857637 3.936778 2.566825 1.540594 0.000000 16 C 5.448502 2.972832 2.529525 1.507685 2.492883 17 C 7.217005 4.777290 4.830147 3.932130 4.709039 18 C 6.646986 4.362243 4.279792 3.685027 4.376960 19 C 10.275163 8.919993 8.931088 8.938908 9.294090 20 C 7.329884 5.325338 5.284874 4.945187 5.505656 21 C 8.333181 6.373698 6.535770 6.164784 6.803393 22 C 9.192268 7.446030 7.598966 7.362031 7.917478 23 C 9.165742 7.630861 7.630141 7.559563 7.963484 24 C 8.258835 6.777564 6.589501 6.605360 6.891722 25 C 7.297539 5.583259 5.334922 5.241839 5.580933 26 C 3.241539 2.519075 1.528215 2.548560 3.021395 27 C 3.591825 3.579599 2.542354 3.646011 3.700463 28 C 4.244830 4.714927 3.818036 4.797361 4.711248 29 C 4.588180 5.071950 4.360232 5.149201 5.159369 30 C 4.313033 4.386622 3.855368 4.439453 4.694959 31 C 3.649651 3.108931 2.564295 3.133144 3.654487 32 H 3.135971 4.463346 5.197807 6.620318 7.586802 33 H 1.080765 2.873478 3.532774 4.857044 5.869616 34 H 4.259254 2.626557 1.934635 2.543725 3.138441 35 H 4.938377 2.773650 2.175060 1.092674 2.162329 36 H 8.140781 5.734490 5.889051 4.969979 5.711329 37 H 8.601427 6.536337 6.832549 6.334955 7.085707 38 H 10.038793 8.310400 8.563061 8.295835 8.899143 39 H 8.484346 7.228722 6.925558 7.077431 7.228506 40 H 6.732739 5.092327 4.612423 4.611409 4.802555 41 H 3.855126 3.821510 2.738245 3.893639 3.849732 42 H 5.413532 6.116752 5.443434 6.202022 6.129224 43 H 4.986439 5.062900 4.699997 5.107555 5.407261 44 H 2.768168 1.091123 2.192281 2.838391 4.257971 45 H 3.325674 1.090236 2.185649 2.752846 4.193133 46 H 5.996427 4.216507 2.774568 2.168123 1.091672 47 H 6.827313 4.737692 3.522123 2.180225 1.093276 48 H 5.831548 4.259383 2.827323 2.177592 1.092651 16 17 18 19 20 16 C 0.000000 17 C 2.446437 0.000000 18 C 2.239263 1.373334 0.000000 19 C 7.758947 6.634971 5.716799 0.000000 20 C 3.605420 2.543333 1.472393 4.244523 0.000000 21 C 4.739289 3.042132 2.509585 3.728199 1.405610 22 C 5.995527 4.422795 3.783504 2.459355 2.430245 23 C 6.342951 5.226915 4.283897 1.432921 2.811607 24 C 5.549894 4.957129 3.771806 2.460931 2.429737 25 C 4.163371 3.773496 2.491614 3.730629 1.405222 26 C 3.876231 6.263281 5.776019 10.311761 6.779717 27 C 4.903712 7.279144 6.600991 10.575474 7.415916 28 C 6.160447 8.572610 7.957258 11.920923 8.801650 29 C 6.601088 9.015185 8.588209 12.955619 9.583156 30 C 5.881201 8.222835 7.977970 12.750796 9.107336 31 C 4.529898 6.852918 6.613837 11.495154 7.765696 32 H 6.747215 7.912896 6.994564 8.714709 7.042855 33 H 5.728293 7.641362 7.202409 11.200785 8.035079 34 H 2.513642 4.260482 3.235850 7.106086 3.817686 35 H 2.123457 4.279149 4.344606 9.821332 5.712791 36 H 3.505962 1.079794 2.212309 6.627647 2.942431 37 H 4.849572 2.754547 2.735029 4.593163 2.163982 38 H 6.886285 5.087936 4.658367 2.677269 3.413804 39 H 6.188691 5.895869 4.641144 2.680477 3.412935 40 H 3.777473 4.040501 2.689304 4.604604 2.152859 41 H 4.935919 7.197781 6.344074 9.831732 6.973341 42 H 7.667389 10.083842 9.667161 13.976997 10.656473 43 H 6.515078 8.766071 8.664236 13.630213 9.868503 44 H 3.387545 5.127029 4.984248 9.832934 6.088528 45 H 2.560457 3.910429 3.503069 8.070483 4.428179 46 H 2.772536 4.832814 4.217937 8.602903 5.111450 47 H 2.707014 4.530128 4.432071 9.474226 5.616706 48 H 3.444976 5.740218 5.429900 10.267916 6.549888 21 22 23 24 25 21 C 0.000000 22 C 1.387846 0.000000 23 C 2.418451 1.405418 0.000000 24 C 2.791972 2.428379 1.404357 0.000000 25 C 2.418053 2.793555 2.419361 1.388904 0.000000 26 C 8.053695 9.093577 9.049944 7.937027 6.727278 27 C 8.747225 9.654390 9.412470 8.188142 7.104401 28 C 10.133676 11.042877 10.780837 9.538126 8.477221 29 C 10.876890 11.886010 11.752733 10.566625 9.424305 30 C 10.335753 11.444238 11.473495 10.381561 9.150929 31 C 8.971952 10.103184 10.190038 9.146822 7.884827 32 H 7.828440 8.246592 7.936278 7.150612 6.672836 33 H 9.068992 10.013053 10.041711 9.115070 8.072977 34 H 5.148249 6.027117 5.858810 4.728325 3.549945 35 H 6.822247 8.091499 8.418740 7.551306 6.174478 36 H 2.940173 4.265174 5.291489 5.297366 4.297123 37 H 1.084984 2.135914 3.396071 3.876664 3.406040 38 H 2.150649 1.084559 2.158679 3.409949 3.878072 39 H 3.876530 3.410241 2.157870 1.084572 2.150712 40 H 3.398975 3.877063 3.402067 2.146285 1.083526 41 H 8.322838 9.115052 8.740190 7.463101 6.481483 42 H 11.955884 12.954331 12.793692 11.588506 10.467736 43 H 11.048496 12.209552 12.324163 11.280206 10.016886 44 H 7.055819 8.206745 8.515373 7.732186 6.501435 45 H 5.377830 6.470893 6.761559 6.031227 4.843918 46 H 6.473756 7.459079 7.335478 6.169105 4.938821 47 H 6.823780 7.978426 8.128932 7.151640 5.838411 48 H 7.862443 8.963237 8.960064 7.837312 6.555045 26 27 28 29 30 26 C 0.000000 27 C 1.398006 0.000000 28 C 2.413121 1.389585 0.000000 29 C 2.832462 2.435898 1.389670 0.000000 30 C 2.450536 2.795528 2.389648 1.394594 0.000000 31 C 1.398307 2.385163 2.727741 2.398767 1.387519 32 H 5.615892 5.562074 6.383058 7.173573 7.216011 33 H 3.042388 3.471284 3.854007 3.890429 3.501041 34 H 3.210561 3.628382 5.017550 5.901116 5.656659 35 H 2.760993 4.045777 5.002757 5.055392 4.096920 36 H 7.316268 8.353744 9.641780 10.052999 9.215640 37 H 8.357165 9.189596 10.559810 11.187844 10.523052 38 H 10.071677 10.676820 12.065757 12.878277 12.390664 39 H 8.158110 8.225193 9.524946 10.647990 10.604392 40 H 5.908007 6.170886 7.524564 8.522659 8.340967 41 H 2.150455 1.081448 2.148974 3.409425 3.876810 42 H 3.915782 3.409221 2.147432 1.083647 2.170203 43 H 3.415508 3.878814 3.388974 2.170864 1.083973 44 H 2.733029 3.972762 4.901862 4.953598 4.023624 45 H 3.465980 4.491259 5.710659 6.128559 5.423748 46 H 3.343195 3.695654 4.800919 5.513359 5.284168 47 H 4.029739 4.760635 5.691626 6.023095 5.463596 48 H 2.683939 3.213414 3.975627 4.305310 3.920461 31 32 33 34 35 31 C 0.000000 32 H 6.487905 0.000000 33 H 3.047958 4.167456 0.000000 34 H 4.450408 4.854142 4.842249 0.000000 35 H 2.821781 7.141654 4.806233 3.539261 0.000000 36 H 7.849086 8.716024 8.573979 5.297178 5.226288 37 H 9.139487 8.317841 9.274018 5.687348 6.840296 38 H 11.035844 9.012269 10.864811 7.052519 8.963661 39 H 9.444006 7.169950 9.363592 4.999657 8.085377 40 H 7.130680 6.297134 7.466372 2.754787 5.626452 41 H 3.373413 5.186645 4.015971 3.191375 4.534566 42 H 3.394552 7.947069 4.652798 6.953889 6.064187 43 H 2.135921 8.017626 4.052909 6.574161 4.562938 44 H 2.791384 5.177428 2.742233 3.623965 2.606248 45 H 4.101470 4.599379 3.821620 2.526086 3.062565 46 H 4.282330 7.317079 6.162078 2.698705 3.063320 47 H 4.465138 8.551643 6.812286 3.959098 2.528061 48 H 3.114610 7.832657 5.678726 3.791231 2.481000 36 37 38 39 40 36 H 0.000000 37 H 2.320744 0.000000 38 H 4.728052 2.462168 0.000000 39 H 6.311523 4.961171 4.304306 0.000000 40 H 4.766187 4.301707 4.961590 2.477415 0.000000 41 H 8.273457 8.876399 10.159567 7.396195 5.502098 42 H 11.117647 12.271418 13.950975 11.629895 9.547168 43 H 9.708708 11.150873 13.123456 11.557185 9.250654 44 H 6.017869 7.075640 9.016354 8.242245 6.058103 45 H 4.815936 5.493581 7.295101 6.596727 4.527332 46 H 5.846415 6.913119 8.486503 6.390691 4.054224 47 H 5.426170 7.015966 8.911860 7.564058 5.172751 48 H 6.740757 8.147173 9.955517 8.097358 5.711567 41 42 43 44 45 41 H 0.000000 42 H 4.290663 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.461680 5.950401 4.498021 0.000000 45 H 4.572444 7.184093 6.067199 1.775049 0.000000 46 H 3.533746 6.476240 6.118366 4.772605 4.395139 47 H 4.928066 6.945222 6.044808 4.953317 4.849271 48 H 3.563811 5.208868 4.622615 4.450718 4.752985 46 47 48 46 H 0.000000 47 H 1.778632 0.000000 48 H 1.773143 1.774393 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319438 0.0727119 0.0650506 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0059755154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9473458750 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000513 -0.000243 0.000372 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157156 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001398 -0.000014825 0.000008887 2 9 0.000000097 0.000001505 0.000002677 3 9 -0.000001871 0.000001575 0.000002626 4 8 0.000005106 0.000015677 0.000032848 5 7 -0.000024262 0.000034526 0.000009589 6 7 0.000010264 -0.000017331 -0.000014544 7 7 -0.000002671 -0.000003045 -0.000001906 8 7 0.000001065 -0.000010993 -0.000004882 9 7 -0.015868939 0.009271379 -0.014472890 10 6 0.000001040 -0.000001808 0.000000116 11 6 0.000000092 0.000003196 -0.000001385 12 6 0.000007523 -0.000006578 -0.000011674 13 6 0.000004352 -0.000021727 -0.000000484 14 6 -0.000012737 0.000004012 -0.000006793 15 6 -0.000004299 -0.000002224 0.000000244 16 6 0.000008878 0.000008385 0.000003880 17 6 -0.000013821 0.000003552 0.000001636 18 6 0.000021717 -0.000007010 0.000003393 19 6 0.015524134 -0.009068771 0.014159991 20 6 -0.000043602 0.000026160 -0.000040787 21 6 0.000029300 -0.000038277 0.000072095 22 6 -0.000235714 0.000098569 0.000091440 23 6 0.000445763 -0.000263305 0.000410082 24 6 0.000042056 0.000014147 -0.000269043 25 6 0.000078735 -0.000016239 0.000026528 26 6 0.000021267 0.000011315 0.000004257 27 6 -0.000004642 -0.000010946 -0.000003387 28 6 0.000002391 -0.000002244 -0.000002343 29 6 0.000003118 0.000006300 0.000002847 30 6 -0.000002238 -0.000005206 -0.000002344 31 6 0.000002394 0.000001344 -0.000000106 32 1 -0.000000871 0.000000974 0.000000886 33 1 -0.000002698 0.000005317 0.000004274 34 1 -0.000009972 -0.000018998 -0.000016616 35 1 0.000007656 0.000008625 -0.000006038 36 1 0.000000216 0.000010583 0.000004650 37 1 0.000003151 -0.000008858 0.000005936 38 1 0.000004182 -0.000000387 -0.000010410 39 1 -0.000008539 0.000003625 0.000006607 40 1 0.000005793 -0.000005900 0.000003139 41 1 0.000002753 0.000004260 0.000001300 42 1 -0.000002088 -0.000004447 -0.000001728 43 1 0.000000803 0.000000707 0.000000246 44 1 -0.000013636 -0.000016321 0.000000617 45 1 0.000018345 0.000010519 0.000006514 46 1 0.000004059 0.000003599 -0.000005371 47 1 0.000004106 -0.000004725 0.000004111 48 1 -0.000006358 0.000000315 0.000001316 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868939 RMS 0.002727949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393214 RMS 0.001451280 Search for a local minimum. Step number 167 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312027 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 0.00001 0.00000 0.00002 0.00002 3.31655 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58094 0.00000 0.00000 0.00000 0.00000 2.58095 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66330 0.00000 0.00000 0.00000 0.00000 2.66330 R6 1.84284 -0.00001 0.00000 -0.00001 -0.00001 1.84283 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57169 R8 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50380 -0.00000 0.00000 -0.00000 -0.00000 2.50380 R11 2.57877 0.00000 0.00000 0.00000 0.00000 2.57878 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49802 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61738 -0.00000 0.00000 -0.00000 -0.00000 2.61738 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94981 0.00000 0.00000 0.00000 0.00000 2.94981 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97287 0.00000 0.00000 0.00001 0.00001 2.97288 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91130 0.00000 0.00000 0.00000 0.00000 2.91130 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78242 -0.00003 0.00000 -0.00007 -0.00007 2.78235 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65622 0.00007 0.00000 0.00015 0.00015 2.65636 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62265 -0.00007 0.00000 -0.00015 -0.00015 2.62250 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65385 0.00020 0.00000 0.00043 0.00043 2.65428 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R43 2.64185 0.00000 0.00000 0.00000 0.00000 2.64185 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86821 0.00000 0.00000 0.00000 0.00000 1.86822 A3 1.91206 0.00000 0.00000 0.00000 0.00000 1.91207 A4 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A5 2.26498 0.00000 0.00000 0.00000 0.00000 2.26498 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78653 0.00000 0.00000 0.00000 0.00000 1.78653 A8 1.96723 -0.00001 0.00000 -0.00001 -0.00001 1.96721 A9 2.01419 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A13 2.14234 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95464 0.00000 0.00000 0.00000 0.00000 1.95465 A16 1.90939 -0.00000 0.00000 -0.00000 -0.00000 1.90939 A17 1.85674 -0.00000 0.00000 -0.00000 -0.00000 1.85674 A18 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A19 1.91602 0.00000 0.00000 0.00000 0.00000 1.91602 A20 1.90110 0.00000 0.00000 0.00000 0.00000 1.90110 A21 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A22 1.92494 0.00000 0.00000 0.00001 0.00001 1.92494 A23 1.86768 0.00000 0.00000 0.00000 0.00000 1.86768 A24 1.91656 -0.00000 0.00000 -0.00000 -0.00000 1.91656 A25 1.90693 0.00000 0.00000 0.00000 0.00000 1.90693 A26 1.92880 -0.00000 0.00000 -0.00001 -0.00001 1.92879 A27 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A28 1.92616 0.00000 0.00000 0.00001 0.00001 1.92617 A29 1.88486 -0.00000 0.00000 -0.00001 -0.00001 1.88485 A30 1.91507 -0.00000 0.00000 -0.00001 -0.00001 1.91507 A31 1.90624 0.00000 0.00000 0.00000 0.00000 1.90625 A32 1.89258 0.00000 0.00000 0.00000 0.00000 1.89258 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89423 0.00000 0.00000 0.00000 0.00000 1.89423 A39 1.98101 0.00000 0.00000 0.00000 0.00000 1.98101 A40 2.13908 -0.00000 0.00000 -0.00001 -0.00001 2.13907 A41 2.16307 0.00000 0.00000 0.00001 0.00001 2.16308 A42 1.93158 -0.00001 0.00000 -0.00002 -0.00002 1.93157 A43 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A44 2.24104 0.00001 0.00000 0.00001 0.00001 2.24105 A45 1.98856 0.00001 0.00000 0.00002 0.00002 1.98858 A46 2.08397 -0.00000 0.00000 -0.00001 -0.00001 2.08396 A47 2.21061 -0.00000 0.00000 -0.00001 -0.00001 2.21060 A48 2.11820 -0.00002 0.00000 -0.00004 -0.00004 2.11815 A49 2.09342 -0.00002 0.00000 -0.00005 -0.00005 2.09337 A50 2.07157 0.00004 0.00000 0.00009 0.00009 2.07166 A51 2.11029 0.00001 0.00000 0.00003 0.00003 2.11032 A52 2.09622 0.00000 0.00000 0.00000 0.00000 2.09623 A53 2.07648 -0.00002 0.00000 -0.00003 -0.00003 2.07644 A54 2.09353 -0.00004 0.00000 -0.00009 -0.00009 2.09345 A55 2.10120 0.00002 0.00000 0.00005 0.00005 2.10125 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09967 -0.00000 0.00000 -0.00001 -0.00001 2.09967 A59 2.08736 0.00001 0.00000 0.00002 0.00002 2.08738 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09476 A61 2.08863 0.00002 0.00000 0.00004 0.00004 2.08867 A62 2.09971 0.00002 0.00000 0.00005 0.00005 2.09976 A63 2.10871 0.00001 0.00000 0.00003 0.00003 2.10874 A64 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A65 2.09384 -0.00002 0.00000 -0.00003 -0.00003 2.09380 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10450 A67 2.13486 -0.00000 0.00000 -0.00001 -0.00001 2.13486 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 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0.00000 0.01296 D29 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D30 0.90179 0.00002 0.00000 0.00004 0.00004 0.90182 D31 3.02241 0.00002 0.00000 0.00004 0.00004 3.02245 D32 -1.14268 0.00002 0.00000 0.00003 0.00003 -1.14265 D33 3.03214 0.00002 0.00000 0.00003 0.00003 3.03217 D34 -1.13043 0.00002 0.00000 0.00004 0.00004 -1.13039 D35 0.98767 0.00001 0.00000 0.00003 0.00003 0.98770 D36 -1.15662 0.00002 0.00000 0.00003 0.00003 -1.15659 D37 0.96400 0.00002 0.00000 0.00004 0.00004 0.96404 D38 3.08209 0.00001 0.00000 0.00003 0.00003 3.08213 D39 -1.01843 0.00000 0.00000 0.00000 0.00000 -1.01843 D40 1.10919 -0.00000 0.00000 -0.00000 -0.00000 1.10919 D41 -3.10797 0.00000 0.00000 0.00000 0.00000 -3.10797 D42 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D43 -1.00747 -0.00000 0.00000 -0.00000 -0.00000 -1.00747 D44 1.05855 0.00000 0.00000 0.00000 0.00000 1.05856 D45 1.04317 0.00000 0.00000 0.00000 0.00000 1.04317 D46 -3.11240 -0.00000 0.00000 -0.00000 -0.00000 -3.11240 D47 -1.04637 0.00000 0.00000 0.00000 0.00000 -1.04637 D48 -0.03516 0.00001 0.00000 0.00001 0.00001 -0.03515 D49 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D50 2.04106 0.00001 0.00000 0.00001 0.00001 2.04107 D51 -1.06406 0.00000 0.00000 0.00000 0.00000 -1.06406 D52 -2.13146 0.00000 0.00000 0.00001 0.00001 -2.13145 D53 1.04661 -0.00000 0.00000 -0.00000 -0.00000 1.04661 D54 0.99857 -0.00000 0.00000 -0.00001 -0.00001 0.99857 D55 3.09752 -0.00000 0.00000 -0.00000 -0.00000 3.09752 D56 -1.08879 -0.00000 0.00000 -0.00001 -0.00001 -1.08880 D57 -1.13549 -0.00001 0.00000 -0.00001 -0.00001 -1.13551 D58 0.96346 -0.00001 0.00000 -0.00001 -0.00001 0.96344 D59 3.06033 -0.00001 0.00000 -0.00001 -0.00001 3.06031 D60 3.07532 -0.00001 0.00000 -0.00001 -0.00001 3.07531 D61 -1.10892 -0.00000 0.00000 -0.00001 -0.00001 -1.10893 D62 0.98795 -0.00000 0.00000 -0.00001 -0.00001 0.98794 D63 2.35418 0.00001 0.00000 0.00002 0.00002 2.35420 D64 -0.79630 0.00000 0.00000 0.00000 0.00000 -0.79629 D65 -1.78790 0.00001 0.00000 0.00002 0.00002 -1.78788 D66 1.34481 0.00000 0.00000 0.00001 0.00001 1.34482 D67 0.29289 0.00001 0.00000 0.00002 0.00002 0.29290 D68 -2.85759 0.00000 0.00000 0.00001 0.00001 -2.85758 D69 -0.01302 0.00000 0.00000 0.00000 0.00000 -0.01302 D70 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D71 3.10142 0.00001 0.00000 0.00001 0.00001 3.10144 D72 -0.02879 0.00001 0.00000 0.00001 0.00001 -0.02878 D73 2.87651 0.00002 0.00000 0.00004 0.00004 2.87656 D74 -0.26561 0.00002 0.00000 0.00004 0.00004 -0.26557 D75 -0.27701 0.00002 0.00000 0.00004 0.00004 -0.27697 D76 2.86405 0.00002 0.00000 0.00004 0.00004 2.86409 D77 3.12879 0.00000 0.00000 0.00000 0.00000 3.12879 D78 -0.03416 0.00000 0.00000 0.00000 0.00000 -0.03416 D79 -0.01227 0.00000 0.00000 0.00000 0.00000 -0.01227 D80 3.10795 0.00000 0.00000 0.00001 0.00001 3.10796 D81 -3.13203 0.00000 0.00000 0.00000 0.00000 -3.13203 D82 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D83 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D84 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13884 D85 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D86 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D87 -3.11390 -0.00000 0.00000 -0.00001 -0.00001 -3.11390 D88 0.01758 -0.00000 0.00000 -0.00000 -0.00000 0.01757 D89 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D90 0.00253 0.00000 0.00000 0.00000 0.00000 0.00253 D91 0.00969 -0.00000 0.00000 -0.00000 -0.00000 0.00969 D92 -3.12902 -0.00000 0.00000 -0.00000 -0.00000 -3.12902 D93 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D94 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D95 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 D96 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D97 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D98 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D99 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D100 0.00417 0.00000 0.00000 0.00000 0.00000 0.00417 D101 -3.10806 -0.00001 0.00000 -0.00001 -0.00001 -3.10807 D102 0.02121 -0.00001 0.00000 -0.00001 -0.00001 0.02120 D103 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D104 3.12818 -0.00000 0.00000 -0.00000 -0.00000 3.12818 D105 -0.02634 0.00001 0.00000 0.00001 0.00001 -0.02633 D106 3.10543 0.00001 0.00000 0.00001 0.00001 3.10545 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D109 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D110 0.00238 -0.00000 0.00000 -0.00000 -0.00000 0.00238 D111 0.01285 0.00000 0.00000 0.00000 0.00000 0.01285 D112 -3.12681 0.00000 0.00000 0.00000 0.00000 -3.12681 D113 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D114 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D115 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00162 D116 3.13794 0.00000 0.00000 0.00001 0.00001 3.13794 D117 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D118 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D120 0.00177 -0.00000 0.00000 -0.00001 -0.00001 0.00177 D121 3.13357 -0.00000 0.00000 -0.00000 -0.00000 3.13357 D122 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D123 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D124 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032682 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.639922D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012121 7.923145 6.659450 2 9 0 -2.051002 10.791760 2.834915 3 9 0 2.376170 9.529005 -0.064952 4 8 0 1.080611 8.396823 4.427569 5 7 0 1.116946 11.146459 5.106909 6 7 0 2.111653 10.852438 5.987874 7 7 0 2.785195 12.454681 4.522198 8 7 0 -0.511742 7.354586 6.481823 9 7 0 3.780172 4.329265 12.020977 10 6 0 3.081574 11.665090 5.595006 11 6 0 1.545038 12.094562 4.239817 12 6 0 -0.120662 10.396013 5.121597 13 6 0 -0.069959 9.166103 4.161706 14 6 0 -1.365072 8.292240 4.345930 15 6 0 -1.340051 7.063556 3.416876 16 6 0 -1.495747 7.843710 5.779408 17 6 0 -2.217440 7.247890 8.039772 18 6 0 -0.890761 7.016679 7.770445 19 6 0 3.001935 4.783959 11.311175 20 6 0 0.108281 6.452736 8.693333 21 6 0 -0.128705 6.387901 10.077382 22 6 0 0.813249 5.840658 10.937116 23 6 0 2.027209 5.349061 10.426762 24 6 0 2.278579 5.418957 9.046623 25 6 0 1.327961 5.965001 8.193980 26 6 0 0.044021 9.657027 2.718987 27 6 0 1.171523 9.351818 1.950866 28 6 0 1.279034 9.838731 0.653830 29 6 0 0.298844 10.634104 0.072629 30 6 0 -0.830892 10.947009 0.828063 31 6 0 -0.935291 10.456846 2.121914 32 1 0 4.035048 11.694781 6.103778 33 1 0 0.926748 12.477766 3.440489 34 1 0 0.969244 8.014302 5.317655 35 1 0 -2.229318 8.913150 4.097966 36 1 0 -2.763566 7.040528 8.947906 37 1 0 -1.049189 6.786255 10.491149 38 1 0 0.623030 5.797880 12.003993 39 1 0 3.216295 5.043171 8.651981 40 1 0 1.520406 6.013246 7.128775 41 1 0 1.961523 8.746658 2.374201 42 1 0 0.424903 10.995314 -0.941238 43 1 0 -1.630107 11.562915 0.431943 44 1 0 -0.946927 11.054275 4.848602 45 1 0 -0.262731 10.057274 6.148090 46 1 0 -0.443280 6.472321 3.611791 47 1 0 -2.221345 6.438174 3.582628 48 1 0 -1.328646 7.377185 2.370268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876450 0.000000 3 F 8.765275 5.440922 0.000000 4 O 4.685736 4.251972 4.810722 0.000000 5 N 5.463455 3.914544 5.563267 2.832547 0.000000 6 N 5.940104 5.222311 6.201463 3.086689 1.360879 7 N 7.662346 5.385260 5.456081 4.402360 2.199178 8 N 2.570351 5.242463 7.478529 2.800322 4.349864 9 N 9.370016 12.655045 13.231712 9.027321 10.068330 10 C 7.229684 5.892720 6.090614 4.006038 2.089733 11 C 6.634987 4.074622 5.079753 3.731517 1.354256 12 C 4.103730 3.018566 5.821182 2.433411 1.447432 13 C 4.054626 2.885770 4.896925 1.409356 2.494787 14 C 2.863805 3.000211 5.914589 2.449278 3.858247 15 C 3.748199 3.839744 5.657903 2.942568 5.056001 16 C 1.755043 4.203492 7.210306 2.961591 4.264572 17 C 1.729965 6.298988 9.591209 5.024460 5.909202 18 C 2.560500 6.321143 8.853139 4.118972 5.308521 19 C 8.225686 11.553044 12.341933 8.008015 9.084465 20 C 4.004460 7.603334 9.555852 4.787656 5.992569 21 C 4.727930 8.691520 10.909073 6.117075 6.992934 22 C 6.104805 9.917812 11.708635 6.998548 7.888921 23 C 6.798044 10.192689 11.299105 6.795235 7.920811 24 C 6.321476 9.284266 9.996140 5.624810 7.048052 25 C 5.002542 7.964582 9.055983 4.490077 6.035068 26 C 5.279546 2.385410 3.633954 2.362601 3.011934 27 C 6.458695 3.638631 2.355015 2.656000 3.631022 28 C 7.625677 4.093230 1.347696 4.044697 4.643957 29 C 7.854808 3.629994 2.357001 4.958032 5.125990 30 C 6.921458 2.353769 3.618488 4.807674 4.705568 31 C 5.596615 1.365778 4.075419 3.691016 3.687470 32 H 8.012278 6.967131 6.745049 4.734438 3.132048 33 H 6.827955 3.475101 4.804594 4.201440 2.141380 34 H 4.202379 4.795847 5.765954 0.975181 3.142712 35 H 2.855536 2.270742 6.238565 3.366135 4.147664 36 H 2.465324 7.207506 10.669630 6.086927 6.831567 37 H 4.452813 8.698599 11.431843 6.625480 7.259034 38 H 6.804059 10.777814 12.753597 8.022849 8.741913 39 H 7.145460 9.727741 9.839382 5.801189 7.363758 40 H 4.940828 7.350265 8.052491 3.629240 5.531782 41 H 6.616545 4.527146 2.594892 2.261572 3.733637 42 H 8.889422 4.520052 2.593334 6.000516 6.089487 43 H 7.344367 2.558536 4.520393 5.773833 5.438294 44 H 4.165114 2.311456 6.124739 3.369010 2.082017 45 H 3.517832 3.835949 6.770875 2.742600 2.043010 46 H 4.241705 4.673956 5.550771 2.586783 5.149490 47 H 3.506751 4.420611 6.632889 3.931048 5.969553 48 H 4.639961 3.520940 4.928112 3.328162 5.260945 6 7 8 9 10 6 N 0.000000 7 N 2.273555 0.000000 8 N 4.400131 6.381293 0.000000 9 N 9.040690 11.101535 7.632518 0.000000 10 C 1.324952 1.364629 5.681445 9.777294 0.000000 11 C 2.218024 1.321898 5.632434 11.217938 2.093306 12 C 2.437620 3.611288 3.354614 9.981151 3.476923 13 C 3.307272 4.369966 2.976526 9.999333 4.269830 14 C 4.619330 5.880620 2.483828 10.054106 5.719176 15 C 5.734102 6.877763 3.188211 10.378997 6.743081 16 C 4.702046 6.416237 1.304183 8.896282 5.965637 17 C 5.995340 8.031834 2.312574 7.767864 7.319023 18 C 5.187012 7.323635 1.385058 6.863442 6.489970 19 C 8.121365 10.245836 6.502053 1.147266 8.945999 20 C 5.539890 7.783803 2.467497 5.391208 6.753424 21 C 6.455646 8.726781 3.742892 4.826475 7.631927 22 C 7.162317 9.422582 4.888478 3.501670 8.222375 23 C 7.070927 9.269750 5.102054 2.579610 8.021831 24 C 6.237510 8.380245 4.255673 3.505566 7.181410 25 C 5.419236 7.597465 2.871748 4.830619 6.505448 26 C 4.048424 4.311899 4.446239 11.352132 4.640101 27 C 4.408303 4.340903 5.229902 11.551547 4.720093 28 C 5.492985 4.906728 6.583567 12.877187 5.567761 29 C 6.190644 5.412495 7.245002 13.951117 6.269224 30 C 5.940637 5.384774 6.706143 13.796296 6.208605 31 C 4.938220 4.857440 5.367701 12.560824 5.445864 32 H 2.102955 2.154293 6.297103 9.451404 1.081130 33 H 3.245746 2.150454 6.129106 12.172300 3.153675 34 H 3.131981 4.862859 1.995954 8.149561 4.226952 35 H 5.116310 6.153678 3.325952 10.949890 6.166027 36 H 6.860045 8.926853 3.354238 7.721090 8.172771 37 H 6.841363 9.080855 4.084918 5.630267 8.052233 38 H 7.997390 10.245254 5.848539 3.482048 9.030156 39 H 6.485775 8.495378 4.893924 3.489664 7.294728 40 H 5.006896 7.063005 2.519398 5.645881 6.060779 41 H 4.185150 4.363687 4.992741 10.764811 4.488357 42 H 7.132891 6.127794 8.320699 14.957041 7.087241 43 H 6.736017 6.084433 7.453980 14.693622 6.990537 44 H 3.270106 3.999552 4.067492 10.909363 4.142347 45 H 2.509114 4.204871 2.734576 9.145817 3.751713 46 H 5.599900 6.858610 3.003358 9.651148 6.581990 47 H 6.636702 7.883311 3.488249 10.567471 7.713059 48 H 6.082772 6.880076 4.191983 11.336932 6.945150 11 12 13 14 15 11 C 0.000000 12 C 2.537157 0.000000 13 C 3.345174 1.560974 0.000000 14 C 4.789327 2.564385 1.573179 0.000000 15 C 5.857644 3.936782 2.566829 1.540595 0.000000 16 C 5.448528 2.972848 2.529537 1.507685 2.492878 17 C 7.217073 4.777332 4.830178 3.932133 4.709029 18 C 6.647056 4.362264 4.279806 3.685014 4.376942 19 C 10.274803 8.919452 8.930544 8.938311 9.293511 20 C 7.329958 5.325330 5.284863 4.945145 5.505612 21 C 8.333340 6.373761 6.535831 6.164791 6.803396 22 C 9.192424 7.446053 7.599002 7.362002 7.917461 23 C 9.165837 7.630848 7.630128 7.559523 7.963443 24 C 8.258764 6.777409 6.589321 6.605184 6.891534 25 C 7.297538 5.583181 5.334835 5.241751 5.580844 26 C 3.241536 2.519079 1.528213 2.548554 3.021390 27 C 3.591859 3.579611 2.542356 3.646004 3.700450 28 C 4.244860 4.714939 3.818036 4.797346 4.711224 29 C 4.588180 5.071957 4.360228 5.149179 5.159339 30 C 4.313002 4.386622 3.855362 4.439429 4.694934 31 C 3.649611 3.108926 2.564287 3.133126 3.654474 32 H 3.135973 4.463340 5.197782 6.620317 7.586789 33 H 1.080765 2.873480 3.532802 4.857045 5.869634 34 H 4.259319 2.626571 1.934633 2.543723 3.138426 35 H 4.938347 2.773650 2.175059 1.092674 2.162332 36 H 8.140850 5.734532 5.889083 4.969985 5.711323 37 H 8.601587 6.536406 6.832600 6.334942 7.085678 38 H 10.038962 8.310432 8.563097 8.295801 8.899112 39 H 8.484245 7.228541 6.925360 7.077249 7.228317 40 H 6.732689 5.092201 4.612296 4.611293 4.802453 41 H 3.855184 3.821524 2.738252 3.893641 3.849727 42 H 5.413536 6.116762 5.443431 6.201997 6.129188 43 H 4.986391 5.062898 4.699989 5.107529 5.407235 44 H 2.768160 1.091123 2.192280 2.838372 4.257960 45 H 3.325669 1.090236 2.185651 2.752867 4.193148 46 H 5.996451 4.216509 2.774570 2.168125 1.091672 47 H 6.827317 4.737698 3.522129 2.180228 1.093277 48 H 5.831545 4.259384 2.827325 2.177589 1.092649 16 17 18 19 20 16 C 0.000000 17 C 2.446444 0.000000 18 C 2.239244 1.373344 0.000000 19 C 7.758328 6.634373 5.716195 0.000000 20 C 3.605367 2.543303 1.472358 4.243953 0.000000 21 C 4.739278 3.042080 2.509591 3.727704 1.405687 22 C 5.995467 4.422667 3.783448 2.459040 2.430263 23 C 6.342900 5.226884 4.283867 1.432347 2.811611 24 C 5.549744 4.957109 3.771745 2.460622 2.429754 25 C 4.163295 3.773520 2.491613 3.730141 1.405296 26 C 3.876233 6.263298 5.776027 10.311243 6.779707 27 C 4.903718 7.279173 6.601014 10.575023 7.415930 28 C 6.160444 8.572627 7.957273 11.920491 8.801661 29 C 6.601075 9.015182 8.588207 12.955146 9.583146 30 C 5.881183 8.222819 7.977954 12.750269 9.107305 31 C 4.529885 6.852909 6.613822 11.494603 7.765661 32 H 6.747270 7.913060 6.994713 8.714571 7.043033 33 H 5.728307 7.641396 7.202453 11.200391 8.035126 34 H 2.513662 4.260547 3.235900 7.105577 3.817715 35 H 2.123459 4.279143 4.344587 9.820723 5.712741 36 H 3.505972 1.079796 2.212325 6.627077 2.942417 37 H 4.849549 2.754481 2.735037 4.592737 2.164051 38 H 6.886225 5.087814 4.658322 2.677166 3.413836 39 H 6.188541 5.895852 4.641094 2.680383 3.412966 40 H 3.777376 4.040514 2.689302 4.604187 2.152926 41 H 4.935936 7.197829 6.344116 9.831325 6.973379 42 H 7.667372 10.083834 9.667158 13.976539 10.656464 43 H 6.515054 8.766040 8.664208 13.629664 9.868459 44 H 3.387526 5.127020 4.984225 9.832356 6.088480 45 H 2.560492 3.910497 3.503095 8.069903 4.428161 46 H 2.772537 4.832822 4.217934 8.602359 5.111426 47 H 2.707004 4.530099 4.432035 9.473622 5.616643 48 H 3.444968 5.740205 5.429882 10.267354 6.549849 21 22 23 24 25 21 C 0.000000 22 C 1.387766 0.000000 23 C 2.418516 1.405641 0.000000 24 C 2.792191 2.428783 1.404584 0.000000 25 C 2.418248 2.793776 2.419431 1.388827 0.000000 26 C 8.053757 9.093626 9.049940 7.936843 6.727192 27 C 8.747322 9.654496 9.412495 8.187963 7.104327 28 C 10.133769 11.042985 10.780867 9.537949 8.477148 29 C 10.876954 11.886077 11.752744 10.566442 9.424221 30 C 10.335784 11.444255 11.473482 10.381373 9.150835 31 C 8.971977 10.103186 10.190014 9.146633 7.884730 32 H 7.828750 8.246932 7.936483 7.150628 6.672904 33 H 9.069111 10.013166 10.041786 9.114987 8.072965 34 H 5.148366 6.027222 5.858820 4.728148 3.549867 35 H 6.822233 8.091440 8.418694 7.551141 6.174394 36 H 2.940091 4.265004 5.291465 5.297402 4.297180 37 H 1.084980 2.135818 3.396159 3.876880 3.406213 38 H 2.150596 1.084546 2.158892 3.410346 3.878281 39 H 3.876737 3.410639 2.158087 1.084559 2.150661 40 H 3.399149 3.877282 3.402162 2.146193 1.083523 41 H 8.322967 9.115201 8.740236 7.462931 6.481423 42 H 11.955949 12.954404 12.793709 11.588324 10.467654 43 H 11.048505 12.209540 12.324137 11.280016 10.016787 44 H 7.055825 8.206706 8.515329 7.732017 6.501337 45 H 5.377880 6.470885 6.761518 6.031065 4.843828 46 H 6.473790 7.459105 7.335452 6.168914 4.938737 47 H 6.823746 7.978364 8.128871 7.151459 5.838324 48 H 7.862451 8.963231 8.960030 7.837120 6.554955 26 27 28 29 30 26 C 0.000000 27 C 1.398006 0.000000 28 C 2.413119 1.389585 0.000000 29 C 2.832459 2.435898 1.389671 0.000000 30 C 2.450534 2.795529 2.389649 1.394594 0.000000 31 C 1.398305 2.385164 2.727741 2.398766 1.387519 32 H 5.615830 5.562008 6.382983 7.173494 7.215934 33 H 3.042424 3.471374 3.854099 3.890480 3.501040 34 H 3.210554 3.628379 5.017546 5.901110 5.656650 35 H 2.760980 4.045762 5.002730 5.055356 4.096883 36 H 7.316286 8.353774 9.641797 10.052994 9.215621 37 H 8.357210 9.189674 10.559881 11.187882 10.523059 38 H 10.071724 10.676923 12.065862 12.878339 12.390675 39 H 8.157905 8.224991 9.524747 10.647786 10.604184 40 H 5.907884 6.170780 7.524461 8.522544 8.340839 41 H 2.150456 1.081448 2.148974 3.409426 3.876811 42 H 3.915779 3.409221 2.147433 1.083647 2.170203 43 H 3.415506 3.878815 3.388975 2.170864 1.083973 44 H 2.733046 3.972790 4.901893 4.953626 4.023643 45 H 3.465984 4.491262 5.710664 6.128566 5.423755 46 H 3.343189 3.695641 4.800897 5.513334 5.284148 47 H 4.029736 4.760621 5.691598 6.023061 5.463568 48 H 2.683933 3.213396 3.975596 4.305274 3.920433 31 32 33 34 35 31 C 0.000000 32 H 6.487834 0.000000 33 H 3.047941 4.167458 0.000000 34 H 4.450397 4.854180 4.842320 0.000000 35 H 2.821753 7.141641 4.806196 3.539261 0.000000 36 H 7.849076 8.716208 8.574008 5.297247 5.226284 37 H 9.139492 8.318179 9.274127 5.687461 6.840261 38 H 11.035843 9.012649 10.864932 7.052625 8.963597 39 H 9.443798 7.169910 9.363487 4.999459 8.085202 40 H 7.130547 6.297133 7.466319 2.754662 5.626338 41 H 3.373414 5.186587 4.016079 3.191377 4.534560 42 H 3.394551 7.946990 4.652853 6.953883 6.064147 43 H 2.135921 8.017548 4.052876 6.574151 4.562898 44 H 2.791395 5.177431 2.742220 3.623969 2.606223 45 H 4.101474 4.599380 3.821615 2.526087 3.062596 46 H 4.282318 7.317070 6.162117 2.698685 3.063323 47 H 4.465125 8.551641 6.812295 3.959085 2.528071 48 H 3.114597 7.832620 5.678741 3.791214 2.480995 36 37 38 39 40 36 H 0.000000 37 H 2.320635 0.000000 38 H 4.727884 2.462093 0.000000 39 H 6.311557 4.961375 4.304717 0.000000 40 H 4.766231 4.301851 4.961795 2.477346 0.000000 41 H 8.273509 8.876510 10.159713 7.395999 5.502010 42 H 11.117636 12.271455 13.951043 11.629692 9.547055 43 H 9.708673 11.150855 13.123437 11.556977 9.250520 44 H 6.017860 7.075648 9.016323 8.242056 6.057962 45 H 4.816005 5.493655 7.295109 6.596539 4.527194 46 H 5.846427 6.913122 8.486516 6.390499 4.054133 47 H 5.426144 7.015895 8.911781 7.563882 5.172661 48 H 6.740745 8.147147 9.955496 8.097162 5.711464 41 42 43 44 45 41 H 0.000000 42 H 4.290663 0.000000 43 H 4.960189 2.535915 0.000000 44 H 4.461708 5.950432 4.498035 0.000000 45 H 4.572445 7.184102 6.067207 1.775050 0.000000 46 H 3.533740 6.476209 6.118344 4.772595 4.395145 47 H 4.928060 6.945179 6.044778 4.953304 4.849294 48 H 3.563802 5.208826 4.622588 4.450711 4.752997 46 47 48 46 H 0.000000 47 H 1.778632 0.000000 48 H 1.773142 1.774392 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320850 0.0727640 0.0651014 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8772072324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8185633523 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000562 0.000230 -0.000348 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120160 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002976 0.000000836 -0.000023554 2 9 0.000002824 0.000003335 -0.000002473 3 9 0.000005640 -0.000000129 -0.000003131 4 8 0.000009432 0.000024555 0.000019405 5 7 -0.000017184 0.000036530 0.000009744 6 7 0.000008766 -0.000012587 -0.000018944 7 7 0.000005583 0.000001175 -0.000001519 8 7 -0.000006985 -0.000000158 0.000000470 9 7 0.027139212 -0.015852325 0.024749611 10 6 -0.000001548 -0.000001067 -0.000002239 11 6 -0.000003380 -0.000002545 0.000003122 12 6 0.000001074 -0.000010560 -0.000009559 13 6 -0.000000232 -0.000030249 0.000001919 14 6 -0.000011606 0.000000019 -0.000004004 15 6 -0.000002593 0.000003495 -0.000002530 16 6 -0.000022533 0.000017269 0.000002279 17 6 0.000024830 -0.000008071 -0.000005765 18 6 -0.000036723 0.000007481 -0.000006425 19 6 -0.026549094 0.015511463 -0.024212285 20 6 0.000076835 -0.000038232 0.000069728 21 6 -0.000063182 0.000035607 -0.000128652 22 6 0.000402886 -0.000165081 -0.000155755 23 6 -0.000764913 0.000444545 -0.000701505 24 6 -0.000075002 -0.000030765 0.000459843 25 6 -0.000114499 0.000075115 -0.000038860 26 6 0.000024266 0.000011580 0.000007264 27 6 -0.000006003 -0.000008823 -0.000004683 28 6 -0.000005776 -0.000000146 0.000002579 29 6 0.000004664 0.000005498 0.000002080 30 6 -0.000003107 -0.000004696 -0.000001910 31 6 -0.000000132 0.000001563 0.000001712 32 1 -0.000000548 0.000001037 0.000000836 33 1 -0.000002791 0.000004603 0.000004451 34 1 -0.000017930 -0.000028144 -0.000001267 35 1 0.000008157 0.000007063 -0.000006098 36 1 0.000004482 0.000009179 0.000000544 37 1 -0.000011964 0.000001319 -0.000010793 38 1 -0.000008261 0.000000921 0.000017812 39 1 0.000015310 -0.000003935 -0.000010547 40 1 -0.000012102 0.000002348 -0.000005563 41 1 0.000001803 0.000003760 0.000002793 42 1 -0.000001958 -0.000004201 -0.000002054 43 1 0.000000600 0.000000756 0.000000068 44 1 -0.000012836 -0.000015825 0.000001154 45 1 0.000017093 0.000007716 0.000004201 46 1 0.000003998 0.000003333 -0.000004349 47 1 0.000004463 -0.000003214 0.000005868 48 1 -0.000006062 -0.000001352 -0.000003020 ------------------------------------------------------------------- Cartesian Forces: Max 0.027139212 RMS 0.004665063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004782 RMS 0.002481827 Search for a local minimum. Step number 168 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312010 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31655 -0.00002 0.00000 -0.00002 -0.00002 3.31653 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58095 -0.00000 0.00000 -0.00000 -0.00000 2.58094 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66330 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00001 0.00000 0.00001 0.00001 1.84284 R7 2.57169 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55917 -0.00000 0.00000 -0.00000 -0.00000 2.55917 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50380 0.00000 0.00000 0.00000 0.00000 2.50380 R11 2.57878 -0.00000 0.00000 -0.00000 -0.00000 2.57877 R12 2.49802 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94981 -0.00000 0.00000 -0.00000 -0.00000 2.94981 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97288 -0.00001 0.00000 -0.00001 -0.00001 2.97287 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91130 -0.00000 0.00000 -0.00000 -0.00000 2.91130 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78235 0.00005 0.00000 0.00007 0.00007 2.78242 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65636 -0.00012 0.00000 -0.00014 -0.00014 2.65622 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62250 0.00012 0.00000 0.00015 0.00015 2.62265 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65428 -0.00034 0.00000 -0.00043 -0.00043 2.65385 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04756 0.00000 0.00000 0.00000 0.00000 2.04757 R43 2.64185 -0.00000 0.00000 -0.00000 -0.00000 2.64185 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86822 -0.00001 0.00000 -0.00001 -0.00001 1.86821 A3 1.91207 -0.00000 0.00000 -0.00000 -0.00000 1.91206 A4 2.10179 0.00001 0.00000 0.00001 0.00001 2.10179 A5 2.26498 -0.00000 0.00000 -0.00000 -0.00000 2.26497 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A8 1.96721 0.00001 0.00000 0.00002 0.00002 1.96723 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92891 0.00000 0.00000 0.00000 0.00000 1.92892 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14234 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95465 0.00000 0.00000 0.00000 0.00000 1.95465 A16 1.90939 -0.00000 0.00000 -0.00000 -0.00000 1.90939 A17 1.85674 0.00000 0.00000 0.00000 0.00000 1.85674 A18 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A19 1.91602 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.90110 0.00000 0.00000 0.00000 0.00000 1.90110 A21 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A22 1.92494 -0.00000 0.00000 -0.00000 -0.00000 1.92494 A23 1.86768 0.00000 0.00000 0.00000 0.00000 1.86768 A24 1.91656 -0.00000 0.00000 -0.00000 -0.00000 1.91656 A25 1.90693 -0.00000 0.00000 -0.00000 -0.00000 1.90693 A26 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A27 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A28 1.92617 -0.00001 0.00000 -0.00001 -0.00001 1.92617 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88486 A30 1.91507 0.00000 0.00000 0.00000 0.00000 1.91507 A31 1.90625 -0.00000 0.00000 -0.00000 -0.00000 1.90624 A32 1.89258 0.00000 0.00000 0.00000 0.00000 1.89259 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89423 0.00000 0.00000 0.00000 0.00000 1.89423 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98101 A40 2.13907 0.00001 0.00000 0.00001 0.00001 2.13908 A41 2.16308 -0.00001 0.00000 -0.00001 -0.00001 2.16307 A42 1.93157 0.00001 0.00000 0.00002 0.00002 1.93158 A43 2.11025 -0.00001 0.00000 -0.00001 -0.00001 2.11025 A44 2.24105 -0.00001 0.00000 -0.00001 -0.00001 2.24104 A45 1.98858 -0.00002 0.00000 -0.00002 -0.00002 1.98855 A46 2.08396 0.00001 0.00000 0.00001 0.00001 2.08397 A47 2.21060 0.00001 0.00000 0.00001 0.00001 2.21061 A48 2.11815 0.00003 0.00000 0.00004 0.00004 2.11820 A49 2.09337 0.00004 0.00000 0.00005 0.00005 2.09342 A50 2.07166 -0.00007 0.00000 -0.00009 -0.00009 2.07157 A51 2.11032 -0.00002 0.00000 -0.00003 -0.00003 2.11029 A52 2.09623 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A53 2.07644 0.00003 0.00000 0.00003 0.00003 2.07648 A54 2.09345 0.00007 0.00000 0.00009 0.00009 2.09353 A55 2.10125 -0.00004 0.00000 -0.00005 -0.00005 2.10120 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09967 0.00001 0.00000 0.00001 0.00001 2.09967 A59 2.08738 -0.00002 0.00000 -0.00002 -0.00002 2.08736 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09976 -0.00004 0.00000 -0.00005 -0.00005 2.09971 A63 2.10874 -0.00002 0.00000 -0.00003 -0.00003 2.10871 A64 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A65 2.09380 0.00002 0.00000 0.00003 0.00003 2.09383 A66 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13486 0.00001 0.00000 0.00001 0.00001 2.13486 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 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D84 -3.13884 -0.00000 0.00000 -0.00000 -0.00000 -3.13884 D85 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D86 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D87 -3.11390 -0.00000 0.00000 -0.00000 -0.00000 -3.11391 D88 0.01757 -0.00000 0.00000 -0.00000 -0.00000 0.01757 D89 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D90 0.00253 -0.00000 0.00000 -0.00000 -0.00000 0.00253 D91 0.00969 -0.00000 0.00000 -0.00000 -0.00000 0.00968 D92 -3.12902 -0.00000 0.00000 -0.00000 -0.00000 -3.12903 D93 3.13877 0.00000 0.00000 0.00000 0.00000 3.13878 D94 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D95 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00570 D96 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D97 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D98 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D99 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D100 0.00417 0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.10807 -0.00001 0.00000 -0.00001 -0.00001 -3.10808 D102 0.02120 -0.00001 0.00000 -0.00001 -0.00001 0.02119 D103 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D104 3.12818 -0.00000 0.00000 -0.00000 -0.00000 3.12818 D105 -0.02633 0.00001 0.00000 0.00001 0.00001 -0.02633 D106 3.10545 0.00001 0.00000 0.00001 0.00001 3.10546 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13266 D108 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D109 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D110 0.00238 -0.00000 0.00000 -0.00000 -0.00000 0.00238 D111 0.01285 0.00000 0.00000 0.00000 0.00000 0.01285 D112 -3.12681 -0.00000 0.00000 -0.00000 -0.00000 -3.12681 D113 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D114 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00171 D115 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D116 3.13794 0.00000 0.00000 0.00000 0.00000 3.13795 D117 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D118 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D119 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D120 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D121 3.13357 -0.00000 0.00000 -0.00000 -0.00000 3.13357 D122 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D124 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032637 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.388157D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012671 7.923592 6.658837 2 9 0 -2.051057 10.792168 2.834337 3 9 0 2.376271 9.529041 -0.065134 4 8 0 1.080242 8.396990 4.427280 5 7 0 1.116706 11.146648 5.106595 6 7 0 2.111353 10.852564 5.987606 7 7 0 2.785061 12.454783 4.521978 8 7 0 -0.512319 7.354888 6.481396 9 7 0 3.797443 4.318623 12.037589 10 6 0 3.081340 11.665166 5.594794 11 6 0 1.544897 12.094733 4.239533 12 6 0 -0.120946 10.396265 5.121202 13 6 0 -0.070248 9.166351 4.161318 14 6 0 -1.365435 8.292581 4.345437 15 6 0 -1.340424 7.063894 3.416388 16 6 0 -1.496250 7.844070 5.778907 17 6 0 -2.218107 7.248286 8.039220 18 6 0 -0.891430 7.016997 7.769999 19 6 0 3.001322 4.783838 11.311367 20 6 0 0.107544 6.452988 8.692976 21 6 0 -0.129479 6.388126 10.076939 22 6 0 0.812505 5.840784 10.936707 23 6 0 2.026293 5.349215 10.426534 24 6 0 2.277715 5.419107 9.046636 25 6 0 1.327194 5.965214 8.193797 26 6 0 0.043889 9.657266 2.718607 27 6 0 1.171432 9.351966 1.950585 28 6 0 1.279093 9.838858 0.653553 29 6 0 0.299015 10.634300 0.072259 30 6 0 -0.830761 10.947299 0.827594 31 6 0 -0.935310 10.457157 2.121441 32 1 0 4.034789 11.694797 6.103616 33 1 0 0.926667 12.477978 3.440178 34 1 0 0.968755 8.014462 5.317357 35 1 0 -2.229619 8.913548 4.097399 36 1 0 -2.764305 7.040962 8.947316 37 1 0 -1.049968 6.786502 10.490686 38 1 0 0.622227 5.797991 12.003586 39 1 0 3.215464 5.043275 8.652082 40 1 0 1.519764 6.013438 7.128612 41 1 0 1.961349 8.746750 2.373994 42 1 0 0.425188 10.995489 -0.941601 43 1 0 -1.629895 11.563263 0.431399 44 1 0 -0.947155 11.054574 4.848149 45 1 0 -0.263106 10.057534 6.147684 46 1 0 -0.443706 6.472601 3.611372 47 1 0 -2.221771 6.438571 3.582076 48 1 0 -1.328919 7.377516 2.369777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876497 0.000000 3 F 8.765269 5.440924 0.000000 4 O 4.685712 4.251986 4.810718 0.000000 5 N 5.463452 3.914529 5.563266 2.832564 0.000000 6 N 5.940122 5.222299 6.201415 3.086689 1.360877 7 N 7.662347 5.385208 5.456067 4.402392 2.199182 8 N 2.570345 5.242485 7.478499 2.800289 4.349856 9 N 9.397043 12.681150 13.253078 9.051688 10.091925 10 C 7.229698 5.892686 6.090561 4.006052 2.089733 11 C 6.634974 4.074572 5.079775 3.731549 1.354256 12 C 4.103719 3.018579 5.821190 2.433410 1.447436 13 C 4.054616 2.885786 4.896927 1.409355 2.494791 14 C 2.863802 3.000239 5.914586 2.449272 3.858249 15 C 3.748196 3.839767 5.657894 2.942562 5.056003 16 C 1.755031 4.203521 7.210295 2.961575 4.264571 17 C 1.729979 6.299032 9.591178 5.024414 5.909187 18 C 2.560520 6.321187 8.853108 4.118936 5.308516 19 C 8.226312 11.553640 12.342302 8.008500 9.084950 20 C 4.004515 7.603400 9.555821 4.787635 5.992577 21 C 4.727989 8.691567 10.908977 6.116994 6.992913 22 C 6.104935 9.917892 11.708506 6.998465 7.888912 23 C 6.798097 10.192742 11.299050 6.795218 7.920817 24 C 6.321567 9.284433 9.996280 5.624959 7.048162 25 C 5.002577 7.964664 9.056013 4.490119 6.035096 26 C 5.279545 2.385413 3.633959 2.362602 3.011923 27 C 6.458685 3.638631 2.355019 2.655996 3.631016 28 C 7.625675 4.093229 1.347700 4.044693 4.643949 29 C 7.854821 3.629991 2.357003 4.958032 5.125978 30 C 6.921483 2.353764 3.618490 4.807677 4.705552 31 C 5.596637 1.365776 4.075423 3.691021 3.687454 32 H 8.012300 6.967097 6.744972 4.734446 3.132048 33 H 6.827927 3.475032 4.804664 4.201479 2.141378 34 H 4.202331 4.795863 5.765957 0.975189 3.142754 35 H 2.855547 2.270776 6.238568 3.366130 4.147662 36 H 2.465331 7.207550 10.669597 6.086878 6.831548 37 H 4.452891 8.698690 11.431796 6.625432 7.259048 38 H 6.804190 10.777911 12.753486 8.022779 8.741918 39 H 7.145553 9.727907 9.839522 5.801339 7.363860 40 H 4.940886 7.350362 8.052518 3.629282 5.531804 41 H 6.616521 4.527147 2.594896 2.261562 3.733636 42 H 8.889437 4.520049 2.593335 6.000515 6.089476 43 H 7.344403 2.558530 4.520395 5.773837 5.438276 44 H 4.165093 2.311470 6.124766 3.369010 2.082017 45 H 3.517826 3.835978 6.770873 2.742587 2.043016 46 H 4.241698 4.673973 5.550747 2.586774 5.149495 47 H 3.506746 4.420640 6.632883 3.931038 5.969554 48 H 4.639963 3.520958 4.928111 3.328168 5.260951 6 7 8 9 10 6 N 0.000000 7 N 2.273555 0.000000 8 N 4.400139 6.381298 0.000000 9 N 9.062979 11.122338 7.659257 0.000000 10 C 1.324952 1.364628 5.681456 9.797658 0.000000 11 C 2.218020 1.321900 5.632425 11.240619 2.093303 12 C 2.437627 3.611294 3.354590 10.006393 3.476929 13 C 3.307269 4.369971 2.976506 10.024727 4.269829 14 C 4.619338 5.880621 2.483827 10.080518 5.719181 15 C 5.734104 6.877764 3.188215 10.404772 6.743082 16 C 4.702063 6.416243 1.304189 8.923175 5.965652 17 C 5.995345 8.031830 2.312551 7.794660 7.319029 18 C 5.187022 7.323642 1.385060 6.890506 6.489983 19 C 8.121817 10.246265 6.502660 1.173725 8.946411 20 C 5.539905 7.783821 2.467537 5.418238 6.753443 21 C 6.455632 8.726767 3.742877 4.852597 7.631916 22 C 7.162301 9.422564 4.888503 3.526864 8.222352 23 C 7.070939 9.269768 5.102097 2.606643 8.021850 24 C 6.237611 8.380373 4.255818 3.530784 7.181523 25 C 5.419260 7.597509 2.871815 4.856761 6.505482 26 C 4.048395 4.311876 4.446223 11.376893 4.640067 27 C 4.408263 4.340891 5.229874 11.574891 4.720053 28 C 5.492938 4.906701 6.583541 12.900052 5.567706 29 C 6.190600 5.412447 7.244987 13.974830 6.269163 30 C 5.940601 5.384715 6.706139 13.821129 6.208548 31 C 4.938191 4.857392 5.367700 12.586125 5.445819 32 H 2.102955 2.154292 6.297120 9.469758 1.081130 33 H 3.245741 2.150455 6.129090 12.195569 3.153672 34 H 3.132026 4.862926 1.995897 8.174485 4.227012 35 H 5.116317 6.153668 3.325956 10.976585 6.166026 36 H 6.860046 8.926844 3.354214 7.747093 8.172774 37 H 6.841384 9.080877 4.084915 5.655150 8.052255 38 H 7.997389 10.245252 5.848564 3.503096 9.030149 39 H 6.485857 8.495496 4.894057 3.510765 7.294823 40 H 5.006896 7.063033 2.519472 5.670826 6.060787 41 H 4.185110 4.363696 4.992701 10.787243 4.488327 42 H 7.132846 6.127743 8.320684 14.980387 7.087177 43 H 6.735983 6.084364 7.453983 14.718847 6.990477 44 H 3.270113 3.999552 4.067463 10.934912 4.142352 45 H 2.509133 4.204883 2.734551 9.171375 3.751731 46 H 5.599901 6.858618 3.003361 9.676161 6.581994 47 H 6.636706 7.883310 3.488255 10.593432 7.713061 48 H 6.082772 6.880076 4.191988 11.362350 6.945146 11 12 13 14 15 11 C 0.000000 12 C 2.537157 0.000000 13 C 3.345180 1.560973 0.000000 14 C 4.789322 2.564381 1.573176 0.000000 15 C 5.857644 3.936778 2.566826 1.540594 0.000000 16 C 5.448521 2.972833 2.529527 1.507685 2.492881 17 C 7.217054 4.777309 4.830155 3.932129 4.709024 18 C 6.647050 4.362249 4.279794 3.685026 4.376954 19 C 10.275271 8.919980 8.931079 8.938905 9.294090 20 C 7.329967 5.325337 5.284872 4.945186 5.505652 21 C 8.333319 6.373742 6.535796 6.164792 6.803381 22 C 9.192411 7.446062 7.598984 7.362036 7.917468 23 C 9.165846 7.630852 7.630135 7.559562 7.963483 24 C 8.258888 6.777514 6.589469 6.605351 6.891730 25 C 7.297575 5.583204 5.334887 5.241828 5.580943 26 C 3.241526 2.519078 1.528215 2.548555 3.021391 27 C 3.591870 3.579611 2.542354 3.645998 3.700442 28 C 4.244865 4.714945 3.818036 4.797343 4.711216 29 C 4.588165 5.071967 4.360232 5.149183 5.159337 30 C 4.312967 4.386633 3.855369 4.439439 4.694938 31 C 3.649575 3.108933 2.564295 3.133138 3.654482 32 H 3.135971 4.463346 5.197777 6.620324 7.586790 33 H 1.080765 2.873476 3.532811 4.857033 5.869632 34 H 4.259373 2.626578 1.934633 2.543702 3.138403 35 H 4.938331 2.773648 2.175058 1.092674 2.162329 36 H 8.140825 5.734505 5.889058 4.969978 5.711316 37 H 8.601601 6.536423 6.832601 6.334973 7.085690 38 H 10.038964 8.310454 8.563092 8.295844 8.899128 39 H 8.484365 7.228641 6.925506 7.077416 7.228521 40 H 6.732722 5.092229 4.612357 4.611391 4.802577 41 H 3.855212 3.821519 2.738244 3.893629 3.849713 42 H 5.413524 6.116773 5.443435 6.202000 6.129184 43 H 4.986347 5.062911 4.699998 5.107542 5.407243 44 H 2.768152 1.091123 2.192279 2.838359 4.257949 45 H 3.325672 1.090236 2.185647 2.752869 4.193147 46 H 5.996457 4.216504 2.774563 2.168124 1.091672 47 H 6.827313 4.737691 3.522123 2.180225 1.093276 48 H 5.831547 4.259388 2.827331 2.177592 1.092651 16 17 18 19 20 16 C 0.000000 17 C 2.446436 0.000000 18 C 2.239264 1.373334 0.000000 19 C 7.758949 6.634975 5.716801 0.000000 20 C 3.605421 2.543334 1.472393 4.244524 0.000000 21 C 4.739295 3.042128 2.509586 3.728199 1.405611 22 C 5.995532 4.422793 3.783505 2.459355 2.430245 23 C 6.342953 5.226919 4.283899 1.432921 2.811608 24 C 5.549892 4.957136 3.771807 2.460931 2.429738 25 C 4.163367 3.773504 2.491615 3.730630 1.405222 26 C 3.876228 6.263285 5.776019 10.311753 6.779715 27 C 4.903705 7.279143 6.600989 10.575468 7.415913 28 C 6.160435 8.572604 7.957252 11.920918 8.801645 29 C 6.601075 9.015179 8.588203 12.955613 9.583151 30 C 5.881191 8.222832 7.977966 12.750789 9.107331 31 C 4.529894 6.852921 6.613836 11.495145 7.765693 32 H 6.747291 7.913074 6.994732 8.714935 7.043054 33 H 5.728289 7.641366 7.202439 11.200875 8.035132 34 H 2.513625 4.260476 3.235842 7.106083 3.817681 35 H 2.123460 4.279156 4.344610 9.821333 5.712793 36 H 3.505961 1.079794 2.212310 6.627655 2.942435 37 H 4.849585 2.754538 2.735032 4.593162 2.163984 38 H 6.886291 5.087932 4.658368 2.677269 3.413804 39 H 6.188686 5.895877 4.641145 2.680477 3.412935 40 H 3.777467 4.040512 2.689306 4.604603 2.152860 41 H 4.935915 7.197780 6.344072 9.831726 6.973340 42 H 7.667372 10.083833 9.667153 13.976992 10.656467 43 H 6.515067 8.766068 8.664231 13.630205 9.868498 44 H 3.387500 5.126995 4.984209 9.832893 6.088488 45 H 2.560482 3.910475 3.503079 8.070439 4.428165 46 H 2.772541 4.832807 4.217938 8.602910 5.111453 47 H 2.707004 4.530097 4.432051 9.474217 5.616691 48 H 3.444973 5.740204 5.429896 10.267921 6.549887 21 22 23 24 25 21 C 0.000000 22 C 1.387846 0.000000 23 C 2.418451 1.405418 0.000000 24 C 2.791971 2.428378 1.404356 0.000000 25 C 2.418052 2.793554 2.419361 1.388904 0.000000 26 C 8.053719 9.093596 9.049938 7.936997 6.727246 27 C 8.747248 9.654409 9.412466 8.188112 7.104368 28 C 10.133698 11.042896 10.780833 9.538096 8.477188 29 C 10.876912 11.886029 11.752728 10.566594 9.424271 30 C 10.335775 11.444256 11.473490 10.381530 9.150896 31 C 8.971975 10.103201 10.190032 9.146792 7.884795 32 H 7.828742 8.246900 7.936504 7.150732 6.672935 33 H 9.069087 10.013157 10.041793 9.115116 8.073005 34 H 5.148273 6.027137 5.858807 4.728293 3.549902 35 H 6.822261 8.091509 8.418741 7.551298 6.174469 36 H 2.940162 4.265170 5.291496 5.297381 4.297138 37 H 1.084984 2.135912 3.396070 3.876663 3.406040 38 H 2.150648 1.084559 2.158679 3.409948 3.878071 39 H 3.876530 3.410241 2.157870 1.084572 2.150711 40 H 3.398974 3.877063 3.402066 2.146283 1.083526 41 H 8.322862 9.115072 8.740186 7.463071 6.481450 42 H 11.955906 12.954351 12.793688 11.588475 10.467702 43 H 11.048518 12.209569 12.324157 11.280176 10.016854 44 H 7.055819 8.206738 8.515333 7.732112 6.501355 45 H 5.377868 6.470909 6.761522 6.031143 4.843833 46 H 6.473749 7.459074 7.335484 6.169122 4.938840 47 H 6.823744 7.978394 8.128921 7.151649 5.838423 48 H 7.862436 8.963232 8.960067 7.837322 6.555055 26 27 28 29 30 26 C 0.000000 27 C 1.398006 0.000000 28 C 2.413121 1.389585 0.000000 29 C 2.832462 2.435898 1.389670 0.000000 30 C 2.450536 2.795528 2.389648 1.394594 0.000000 31 C 1.398307 2.385163 2.727741 2.398767 1.387519 32 H 5.615791 5.561954 6.382911 7.173417 7.215867 33 H 3.042430 3.471419 3.854146 3.890498 3.501019 34 H 3.210559 3.628381 5.017549 5.901114 5.656657 35 H 2.760982 4.045759 5.002733 5.055366 4.096898 36 H 7.316271 8.353742 9.641773 10.052991 9.215636 37 H 8.357214 9.189643 10.559857 11.187891 10.523100 38 H 10.071709 10.676853 12.065792 12.878311 12.390696 39 H 8.158060 8.225141 9.524895 10.647939 10.604342 40 H 5.907947 6.170824 7.524503 8.522600 8.340910 41 H 2.150454 1.081448 2.148974 3.409426 3.876810 42 H 3.915782 3.409221 2.147432 1.083647 2.170203 43 H 3.415508 3.878814 3.388973 2.170864 1.083973 44 H 2.733055 3.972803 4.901916 4.953654 4.023670 45 H 3.465982 4.491255 5.710663 6.128575 5.423770 46 H 3.343183 3.695623 4.800877 5.513320 5.284142 47 H 4.029738 4.760615 5.691594 6.023065 5.463580 48 H 2.683942 3.213398 3.975595 4.305275 3.920438 31 32 33 34 35 31 C 0.000000 32 H 6.487785 0.000000 33 H 3.047909 4.167456 0.000000 34 H 4.450405 4.854239 4.842370 0.000000 35 H 2.821768 7.141642 4.806168 3.539244 0.000000 36 H 7.849088 8.716220 8.573971 5.297173 5.226295 37 H 9.139536 8.318203 9.274138 5.687394 6.840322 38 H 11.035875 9.012633 10.864937 7.052552 8.963677 39 H 9.443957 7.169988 9.363618 4.999604 8.085362 40 H 7.130624 6.297127 7.466363 2.754696 5.626434 41 H 3.373413 5.186542 4.016140 3.191375 4.534552 42 H 3.394552 7.946907 4.652875 6.953887 6.064157 43 H 2.135921 8.017480 4.052835 6.574159 4.562918 44 H 2.791413 5.177437 2.742202 3.623969 2.606210 45 H 4.101487 4.599399 3.821609 2.526078 3.062605 46 H 4.282320 7.317071 6.162126 2.698660 3.063320 47 H 4.465139 8.551644 6.812286 3.959051 2.528068 48 H 3.114609 7.832613 5.678745 3.791205 2.480994 36 37 38 39 40 36 H 0.000000 37 H 2.320710 0.000000 38 H 4.728040 2.462165 0.000000 39 H 6.311542 4.961170 4.304306 0.000000 40 H 4.766209 4.301708 4.961589 2.477413 0.000000 41 H 8.273456 8.876445 10.159600 7.396142 5.502034 42 H 11.117636 12.271464 13.951010 11.629843 9.547108 43 H 9.708704 11.150920 13.123488 11.557136 9.250599 44 H 6.017831 7.075679 9.016369 8.242149 6.057991 45 H 4.815978 5.493675 7.295143 6.596609 4.527202 46 H 5.846410 6.913106 8.486493 6.390716 4.054260 47 H 5.426142 7.015915 8.911818 7.564082 5.172789 48 H 6.740744 8.147163 9.955509 8.097374 5.711586 41 42 43 44 45 41 H 0.000000 42 H 4.290663 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.461714 5.950464 4.498064 0.000000 45 H 4.572428 7.184113 6.067228 1.775051 0.000000 46 H 3.533716 6.476192 6.118343 4.772584 4.395139 47 H 4.928047 6.945181 6.044795 4.953288 4.849289 48 H 3.563802 5.208823 4.622594 4.450711 4.753003 46 47 48 46 H 0.000000 47 H 1.778632 0.000000 48 H 1.773142 1.774393 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319436 0.0727115 0.0650504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0050467011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9464169796 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000513 -0.000243 0.000372 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157158 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001359 -0.000014595 0.000008962 2 9 0.000000015 0.000001344 0.000002611 3 9 -0.000001882 0.000001557 0.000002619 4 8 0.000004564 0.000014716 0.000032322 5 7 -0.000023544 0.000033314 0.000008774 6 7 0.000010045 -0.000016994 -0.000014194 7 7 -0.000002704 -0.000002977 -0.000001833 8 7 0.000001004 -0.000011202 -0.000004929 9 7 -0.015868924 0.009271372 -0.014472913 10 6 0.000001017 -0.000001741 0.000000160 11 6 -0.000000065 0.000003478 -0.000001145 12 6 0.000007231 -0.000006104 -0.000011359 13 6 0.000004459 -0.000020918 -0.000000306 14 6 -0.000012495 0.000003954 -0.000007062 15 6 -0.000004230 -0.000002156 0.000000163 16 6 0.000008987 0.000008185 0.000003824 17 6 -0.000013719 0.000004029 0.000001821 18 6 0.000021720 -0.000006999 0.000003371 19 6 0.015524080 -0.009068850 0.014160001 20 6 -0.000043654 0.000026069 -0.000040785 21 6 0.000029305 -0.000038251 0.000072107 22 6 -0.000235723 0.000098538 0.000091434 23 6 0.000445831 -0.000263154 0.000410103 24 6 0.000042151 0.000014363 -0.000269015 25 6 0.000078563 -0.000016645 0.000026475 26 6 0.000021096 0.000010935 0.000004130 27 6 -0.000004512 -0.000010688 -0.000003290 28 6 0.000002476 -0.000002092 -0.000002282 29 6 0.000002916 0.000005936 0.000002692 30 6 -0.000002131 -0.000005012 -0.000002261 31 6 0.000002350 0.000001282 -0.000000134 32 1 -0.000000870 0.000000971 0.000000885 33 1 -0.000002630 0.000005174 0.000004154 34 1 -0.000009476 -0.000018151 -0.000016207 35 1 0.000007458 0.000008481 -0.000005712 36 1 0.000000120 0.000010154 0.000004496 37 1 0.000003219 -0.000008711 0.000005946 38 1 0.000004168 -0.000000419 -0.000010414 39 1 -0.000008550 0.000003599 0.000006605 40 1 0.000005848 -0.000005759 0.000003153 41 1 0.000002640 0.000004050 0.000001210 42 1 -0.000001941 -0.000004186 -0.000001617 43 1 0.000000786 0.000000675 0.000000232 44 1 -0.000013542 -0.000016164 0.000000705 45 1 0.000018128 0.000010391 0.000006446 46 1 0.000004032 0.000003574 -0.000005325 47 1 0.000004075 -0.000004694 0.000004065 48 1 -0.000006331 0.000000319 0.000001316 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868924 RMS 0.002727949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393215 RMS 0.001451280 Search for a local minimum. Step number 169 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312023 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 0.00001 0.00000 0.00002 0.00002 3.31655 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58094 0.00000 0.00000 0.00000 0.00000 2.58095 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66330 R6 1.84284 -0.00001 0.00000 -0.00001 -0.00001 1.84283 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57169 R8 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50380 -0.00000 0.00000 -0.00000 -0.00000 2.50380 R11 2.57877 0.00000 0.00000 0.00000 0.00000 2.57878 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49802 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61738 -0.00000 0.00000 -0.00000 -0.00000 2.61738 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94981 0.00000 0.00000 0.00000 0.00000 2.94981 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97287 0.00000 0.00000 0.00001 0.00001 2.97288 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91130 0.00000 0.00000 0.00000 0.00000 2.91130 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78242 -0.00003 0.00000 -0.00007 -0.00007 2.78235 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65622 0.00007 0.00000 0.00015 0.00015 2.65636 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62265 -0.00007 0.00000 -0.00015 -0.00015 2.62250 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65385 0.00020 0.00000 0.00043 0.00043 2.65428 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R43 2.64185 0.00000 0.00000 0.00000 0.00000 2.64185 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86821 0.00000 0.00000 0.00000 0.00000 1.86822 A3 1.91206 0.00000 0.00000 0.00000 0.00000 1.91206 A4 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A5 2.26497 0.00000 0.00000 0.00000 0.00000 2.26497 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78653 0.00000 0.00000 0.00000 0.00000 1.78653 A8 1.96723 -0.00001 0.00000 -0.00001 -0.00001 1.96722 A9 2.01419 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A13 2.14234 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95465 0.00000 0.00000 0.00000 0.00000 1.95465 A16 1.90939 -0.00000 0.00000 -0.00000 -0.00000 1.90939 A17 1.85674 -0.00000 0.00000 -0.00000 -0.00000 1.85674 A18 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.90110 0.00000 0.00000 0.00000 0.00000 1.90110 A21 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A22 1.92494 0.00000 0.00000 0.00001 0.00001 1.92495 A23 1.86768 0.00000 0.00000 0.00000 0.00000 1.86769 A24 1.91656 -0.00000 0.00000 -0.00000 -0.00000 1.91656 A25 1.90693 0.00000 0.00000 0.00000 0.00000 1.90694 A26 1.92879 -0.00000 0.00000 -0.00001 -0.00001 1.92878 A27 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A28 1.92617 0.00000 0.00000 0.00001 0.00001 1.92618 A29 1.88486 -0.00000 0.00000 -0.00001 -0.00001 1.88485 A30 1.91507 -0.00000 0.00000 -0.00001 -0.00001 1.91506 A31 1.90624 0.00000 0.00000 0.00000 0.00000 1.90625 A32 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89423 0.00000 0.00000 0.00000 0.00000 1.89423 A39 1.98101 0.00000 0.00000 0.00000 0.00000 1.98101 A40 2.13908 -0.00000 0.00000 -0.00001 -0.00001 2.13907 A41 2.16307 0.00000 0.00000 0.00001 0.00001 2.16308 A42 1.93158 -0.00001 0.00000 -0.00002 -0.00002 1.93157 A43 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A44 2.24104 0.00001 0.00000 0.00001 0.00001 2.24105 A45 1.98855 0.00001 0.00000 0.00002 0.00002 1.98858 A46 2.08397 -0.00000 0.00000 -0.00001 -0.00001 2.08396 A47 2.21061 -0.00000 0.00000 -0.00001 -0.00001 2.21060 A48 2.11820 -0.00002 0.00000 -0.00004 -0.00004 2.11815 A49 2.09342 -0.00002 0.00000 -0.00005 -0.00005 2.09337 A50 2.07157 0.00004 0.00000 0.00009 0.00009 2.07166 A51 2.11029 0.00001 0.00000 0.00003 0.00003 2.11032 A52 2.09622 0.00000 0.00000 0.00000 0.00000 2.09623 A53 2.07648 -0.00002 0.00000 -0.00003 -0.00003 2.07644 A54 2.09353 -0.00004 0.00000 -0.00009 -0.00009 2.09345 A55 2.10120 0.00002 0.00000 0.00005 0.00005 2.10125 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09967 -0.00000 0.00000 -0.00001 -0.00001 2.09967 A59 2.08736 0.00001 0.00000 0.00002 0.00002 2.08738 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09476 A61 2.08863 0.00002 0.00000 0.00004 0.00004 2.08867 A62 2.09971 0.00002 0.00000 0.00005 0.00005 2.09976 A63 2.10871 0.00001 0.00000 0.00003 0.00003 2.10874 A64 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A65 2.09383 -0.00001 0.00000 -0.00003 -0.00003 2.09380 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10450 A67 2.13486 -0.00000 0.00000 -0.00001 -0.00001 2.13486 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A82 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13965 A85 3.14455 0.00000 0.00000 0.00001 0.00001 3.14455 D1 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D2 3.13308 -0.00000 0.00000 -0.00001 -0.00001 3.13307 D3 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00754 D4 -3.10927 -0.00001 0.00000 -0.00001 -0.00001 -3.10928 D5 1.16396 0.00001 0.00000 0.00003 0.00003 1.16399 D6 -0.95164 0.00001 0.00000 0.00003 0.00003 -0.95161 D7 -3.05041 0.00002 0.00000 0.00004 0.00004 -3.05037 D8 0.01093 0.00000 0.00000 0.00000 0.00000 0.01093 D9 3.06179 -0.00001 0.00000 -0.00001 -0.00001 3.06177 D10 -0.01330 -0.00000 0.00000 -0.00000 -0.00000 -0.01331 D11 3.12853 0.00000 0.00000 0.00000 0.00000 3.12854 D12 -3.05306 0.00001 0.00000 0.00002 0.00002 -3.05304 D13 0.08878 0.00001 0.00000 0.00002 0.00002 0.08880 D14 -1.58887 0.00002 0.00000 0.00004 0.00004 -1.58883 D15 2.55553 0.00002 0.00000 0.00004 0.00004 2.55557 D16 0.50455 0.00002 0.00000 0.00004 0.00004 0.50459 D17 1.44140 0.00001 0.00000 0.00002 0.00002 1.44142 D18 -0.69739 0.00001 0.00000 0.00002 0.00002 -0.69737 D19 -2.74837 0.00001 0.00000 0.00002 0.00002 -2.74835 D20 -0.00550 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D21 3.12875 -0.00000 0.00000 -0.00000 -0.00000 3.12875 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D24 0.00913 0.00000 0.00000 0.00000 0.00000 0.00913 D25 -3.13272 -0.00000 0.00000 -0.00000 -0.00000 -3.13273 D26 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D27 -3.14021 0.00000 0.00000 0.00001 0.00001 -3.14020 D28 0.01296 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13884 D85 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D86 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D87 -3.11391 -0.00000 0.00000 -0.00001 -0.00001 -3.11391 D88 0.01757 -0.00000 0.00000 -0.00000 -0.00000 0.01757 D89 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D90 0.00253 0.00000 0.00000 0.00000 0.00000 0.00253 D91 0.00968 -0.00000 0.00000 -0.00000 -0.00000 0.00968 D92 -3.12903 -0.00000 0.00000 -0.00000 -0.00000 -3.12903 D93 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D94 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D95 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D96 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D97 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D98 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D99 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D100 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.10808 -0.00001 0.00000 -0.00001 -0.00001 -3.10809 D102 0.02119 -0.00001 0.00000 -0.00001 -0.00001 0.02118 D103 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D104 3.12818 -0.00000 0.00000 -0.00000 -0.00000 3.12817 D105 -0.02633 0.00001 0.00000 0.00001 0.00001 -0.02631 D106 3.10546 0.00001 0.00000 0.00001 0.00001 3.10547 D107 -3.13266 0.00000 0.00000 0.00000 0.00000 -3.13266 D108 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D109 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D110 0.00238 -0.00000 0.00000 -0.00000 -0.00000 0.00238 D111 0.01285 0.00000 0.00000 0.00000 0.00000 0.01285 D112 -3.12681 0.00000 0.00000 0.00000 0.00000 -3.12681 D113 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 D115 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D116 3.13795 0.00000 0.00000 0.00001 0.00001 3.13795 D117 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D118 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D119 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D120 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D121 3.13357 -0.00000 0.00000 -0.00000 -0.00000 3.13357 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D124 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032682 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.639607D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012128 7.923139 6.659451 2 9 0 -2.050953 10.791809 2.834952 3 9 0 2.376158 9.528931 -0.064955 4 8 0 1.080627 8.396818 4.427593 5 7 0 1.116957 11.146500 5.106885 6 7 0 2.111741 10.852462 5.987759 7 7 0 2.785137 12.454770 4.522087 8 7 0 -0.511745 7.354596 6.481840 9 7 0 3.780148 4.329239 12.020993 10 6 0 3.081616 11.665145 5.594843 11 6 0 1.544965 12.094640 4.239792 12 6 0 -0.120627 10.396014 5.121625 13 6 0 -0.069935 9.166108 4.161730 14 6 0 -1.365059 8.292261 4.345949 15 6 0 -1.340052 7.063577 3.416892 16 6 0 -1.495746 7.843725 5.779424 17 6 0 -2.217456 7.247870 8.039772 18 6 0 -0.890773 7.016669 7.770455 19 6 0 3.001912 4.783934 11.311189 20 6 0 0.108265 6.452721 8.693345 21 6 0 -0.128761 6.387800 10.077383 22 6 0 0.813191 5.840554 10.937117 23 6 0 2.027188 5.349036 10.426775 24 6 0 2.278596 5.419014 9.046648 25 6 0 1.327981 5.965063 8.194004 26 6 0 0.044046 9.657031 2.719011 27 6 0 1.171533 9.351793 1.950881 28 6 0 1.279037 9.838686 0.653837 29 6 0 0.298853 10.634067 0.072636 30 6 0 -0.830867 10.947004 0.828081 31 6 0 -0.935257 10.456863 2.121940 32 1 0 4.035129 11.694834 6.103541 33 1 0 0.926603 12.477865 3.440529 34 1 0 0.969230 8.014257 5.317659 35 1 0 -2.229296 8.913183 4.097981 36 1 0 -2.763588 7.040511 8.947903 37 1 0 -1.049278 6.786084 10.491145 38 1 0 0.622940 5.797710 12.003986 39 1 0 3.216340 5.043290 8.652014 40 1 0 1.520456 6.013368 7.128808 41 1 0 1.961528 8.746626 2.374215 42 1 0 0.424903 10.995255 -0.941240 43 1 0 -1.630076 11.562919 0.431962 44 1 0 -0.946921 11.054255 4.848665 45 1 0 -0.262644 10.057268 6.148123 46 1 0 -0.443282 6.472338 3.611798 47 1 0 -2.221346 6.438199 3.582650 48 1 0 -1.328654 7.377208 2.370284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876466 0.000000 3 F 8.765263 5.440922 0.000000 4 O 4.685745 4.251974 4.810724 0.000000 5 N 5.463503 3.914478 5.563277 2.832580 0.000000 6 N 5.940214 5.222250 6.201371 3.086665 1.360879 7 N 7.662395 5.385131 5.456075 4.402416 2.199179 8 N 2.570351 5.242460 7.478519 2.800322 4.349909 9 N 9.370019 12.655034 13.231708 9.027310 10.068392 10 C 7.229780 5.892621 6.090517 4.006045 2.089733 11 C 6.635004 4.074502 5.079822 3.731591 1.354257 12 C 4.103754 3.018557 5.821202 2.433409 1.447432 13 C 4.054638 2.885771 4.896925 1.409356 2.494791 14 C 2.863806 3.000217 5.914569 2.449281 3.858252 15 C 3.748183 3.839758 5.657866 2.942572 5.056009 16 C 1.755042 4.203495 7.210293 2.961596 4.264603 17 C 1.729965 6.298998 9.591201 5.024467 5.909268 18 C 2.560501 6.321146 8.853132 4.118975 5.308586 19 C 8.225689 11.553034 12.341929 8.008006 9.084530 20 C 4.004461 7.603333 9.555848 4.787655 5.992638 21 C 4.727931 8.691543 10.909094 6.117099 6.993060 22 C 6.104806 9.917829 11.708654 6.998565 7.889039 23 C 6.798047 10.192683 11.299102 6.795229 7.920880 24 C 6.321480 9.284238 9.996111 5.624776 7.048066 25 C 5.002546 7.964553 9.055950 4.490041 6.035074 26 C 5.279551 2.385410 3.633954 2.362603 3.011910 27 C 6.458693 3.638632 2.355015 2.656002 3.631021 28 C 7.625669 4.093231 1.347696 4.044699 4.643952 29 C 7.854799 3.629994 2.357001 4.958035 5.125968 30 C 6.921455 2.353769 3.618488 4.807676 4.705527 31 C 5.596620 1.365778 4.075419 3.691018 3.687422 32 H 8.012401 6.967031 6.744899 4.734427 3.132048 33 H 6.827928 3.474960 4.804773 4.201543 2.141380 34 H 4.202371 4.795845 5.765953 0.975182 3.142800 35 H 2.855547 2.270745 6.238540 3.366135 4.147650 36 H 2.465322 7.207514 10.669622 6.086933 6.831631 37 H 4.452814 8.698648 11.431888 6.625527 7.259204 38 H 6.804060 10.777844 12.753632 8.022878 8.742060 39 H 7.145465 9.727696 9.839331 5.801134 7.363731 40 H 4.940835 7.350215 8.052430 3.629166 5.531729 41 H 6.616543 4.527146 2.594892 2.261574 3.733656 42 H 8.889409 4.520052 2.593334 6.000519 6.089469 43 H 7.344364 2.558536 4.520393 5.773835 5.438244 44 H 4.165083 2.311451 6.124797 3.369010 2.082013 45 H 3.517901 3.835974 6.770875 2.742571 2.043013 46 H 4.241696 4.673962 5.550722 2.586782 5.149507 47 H 3.506721 4.420634 6.632850 3.931049 5.969561 48 H 4.639944 3.520955 4.928076 3.328176 5.260946 6 7 8 9 10 6 N 0.000000 7 N 2.273555 0.000000 8 N 4.400211 6.381367 0.000000 9 N 9.040792 11.101707 7.632519 0.000000 10 C 1.324951 1.364630 5.681535 9.777467 0.000000 11 C 2.218025 1.321897 5.632482 11.218047 2.093306 12 C 2.437622 3.611287 3.354606 9.981136 3.476923 13 C 3.307247 4.369965 2.976522 9.999323 4.269810 14 C 4.619341 5.880616 2.483826 10.054104 5.719179 15 C 5.734097 6.877761 3.188211 10.378998 6.743074 16 C 4.702112 6.416276 1.304183 8.896283 5.965699 17 C 5.995480 8.031928 2.312572 7.767869 7.319164 18 C 5.187138 7.323739 1.385058 6.863443 6.490107 19 C 8.121474 10.246006 6.502054 1.147266 8.946174 20 C 5.540021 7.783935 2.467498 5.391209 6.753584 21 C 6.455856 8.726984 3.742900 4.826475 7.632173 22 C 7.162513 9.422794 4.888484 3.501670 8.222622 23 C 7.071047 9.269913 5.102055 2.579610 8.022008 24 C 6.237547 8.380340 4.255669 3.505566 7.181501 25 C 5.419268 7.597538 2.871741 4.830620 6.505522 26 C 4.048349 4.311845 4.446234 11.352123 4.640018 27 C 4.408218 4.340886 5.229896 11.551540 4.720008 28 C 5.492892 4.906689 6.583557 12.877181 5.567656 29 C 6.190552 5.412410 7.244991 13.951111 6.269104 30 C 5.940552 5.384657 6.706134 13.796287 6.208484 31 C 4.938142 4.857332 5.367695 12.560814 5.445757 32 H 2.102955 2.154293 6.297209 9.451627 1.081130 33 H 3.245746 2.150453 6.129136 12.172394 3.153675 34 H 3.132056 4.862984 1.995935 8.149558 4.227055 35 H 5.116313 6.153637 3.325952 10.949889 6.166010 36 H 6.860193 8.926948 3.354237 7.721099 8.172923 37 H 6.841633 9.081101 4.084932 5.630265 8.052533 38 H 7.997627 10.245505 5.848547 3.482048 9.030448 39 H 6.485744 8.495427 4.893916 3.489665 7.294753 40 H 5.006839 7.063008 2.519386 5.645880 6.060764 41 H 4.185070 4.363717 4.992736 10.764804 4.488296 42 H 7.132801 6.127710 8.320687 14.957036 7.087120 43 H 6.735935 6.084293 7.453970 14.693613 6.990410 44 H 3.270118 3.999545 4.067446 10.909323 4.142352 45 H 2.509134 4.204876 2.734566 9.145769 3.751728 46 H 5.599894 6.858631 3.003366 9.651155 6.581992 47 H 6.636709 7.883309 3.488241 10.567463 7.713061 48 H 6.082748 6.880056 4.191985 11.336937 6.945118 11 12 13 14 15 11 C 0.000000 12 C 2.537155 0.000000 13 C 3.345190 1.560974 0.000000 14 C 4.789321 2.564384 1.573179 0.000000 15 C 5.857651 3.936781 2.566830 1.540595 0.000000 16 C 5.448547 2.972849 2.529539 1.507685 2.492875 17 C 7.217121 4.777351 4.830186 3.932132 4.709015 18 C 6.647119 4.362270 4.279809 3.685014 4.376935 19 C 10.274910 8.919440 8.930536 8.938309 9.293511 20 C 7.330041 5.325330 5.284862 4.945144 5.505608 21 C 8.333478 6.373804 6.535856 6.164799 6.803384 22 C 9.192565 7.446085 7.599020 7.362007 7.917451 23 C 9.165941 7.630840 7.630122 7.559521 7.963442 24 C 8.258818 6.777360 6.589290 6.605175 6.891542 25 C 7.297574 5.583127 5.334800 5.241740 5.580854 26 C 3.241523 2.519081 1.528213 2.548550 3.021385 27 C 3.591904 3.579623 2.542356 3.645992 3.700429 28 C 4.244894 4.714956 3.818036 4.797329 4.711192 29 C 4.588165 5.071974 4.360229 5.149161 5.159308 30 C 4.312936 4.386634 3.855363 4.439416 4.694914 31 C 3.649536 3.108928 2.564288 3.133121 3.654469 32 H 3.135973 4.463340 5.197753 6.620323 7.586777 33 H 1.080765 2.873478 3.532839 4.857035 5.869650 34 H 4.259436 2.626592 1.934631 2.543700 3.138389 35 H 4.938301 2.773647 2.175057 1.092674 2.162332 36 H 8.140894 5.734548 5.889090 4.969984 5.711310 37 H 8.601760 6.536492 6.832651 6.334960 7.085662 38 H 10.039132 8.310487 8.563129 8.295810 8.899098 39 H 8.484265 7.228462 6.925308 7.077234 7.228331 40 H 6.732673 5.092105 4.612231 4.611275 4.802475 41 H 3.855270 3.821534 2.738251 3.893632 3.849709 42 H 5.413528 6.116783 5.443431 6.201976 6.129149 43 H 4.986299 5.062908 4.699990 5.107517 5.407217 44 H 2.768144 1.091123 2.192278 2.838341 4.257938 45 H 3.325667 1.090236 2.185649 2.752889 4.193162 46 H 5.996481 4.216506 2.774565 2.168126 1.091672 47 H 6.827317 4.737697 3.522129 2.180229 1.093277 48 H 5.831544 4.259389 2.827333 2.177589 1.092649 16 17 18 19 20 16 C 0.000000 17 C 2.446443 0.000000 18 C 2.239245 1.373344 0.000000 19 C 7.758329 6.634377 5.716196 0.000000 20 C 3.605368 2.543305 1.472359 4.243955 0.000000 21 C 4.739285 3.042076 2.509592 3.727704 1.405688 22 C 5.995472 4.422666 3.783449 2.459040 2.430264 23 C 6.342902 5.226888 4.283869 1.432346 2.811612 24 C 5.549742 4.957116 3.771746 2.460622 2.429755 25 C 4.163292 3.773527 2.491613 3.730141 1.405296 26 C 3.876231 6.263302 5.776028 10.311236 6.779705 27 C 4.903711 7.279171 6.601012 10.575017 7.415927 28 C 6.160433 8.572621 7.957268 11.920486 8.801657 29 C 6.601062 9.015176 8.588201 12.955140 9.583142 30 C 5.881173 8.222817 7.977950 12.750262 9.107301 31 C 4.529881 6.852912 6.613821 11.494595 7.765659 32 H 6.747345 7.913236 6.994880 8.714797 7.043231 33 H 5.728303 7.641400 7.202484 11.200481 8.035180 34 H 2.513645 4.260541 3.235892 7.105574 3.817710 35 H 2.123461 4.279150 4.344592 9.820723 5.712743 36 H 3.505971 1.079796 2.212326 6.627085 2.942420 37 H 4.849562 2.754472 2.735040 4.592736 2.164052 38 H 6.886232 5.087810 4.658323 2.677166 3.413836 39 H 6.188535 5.895860 4.641094 2.680383 3.412966 40 H 3.777370 4.040525 2.689303 4.604186 2.152926 41 H 4.935932 7.197828 6.344114 9.831319 6.973378 42 H 7.667356 10.083825 9.667150 13.976534 10.656458 43 H 6.515043 8.766038 8.664204 13.629656 9.868455 44 H 3.387481 5.126987 4.984186 9.832316 6.088440 45 H 2.560517 3.910542 3.503106 8.069860 4.428148 46 H 2.772541 4.832815 4.217935 8.602365 5.111429 47 H 2.706994 4.530069 4.432016 9.473613 5.616628 48 H 3.444966 5.740191 5.429878 10.267358 6.549848 21 22 23 24 25 21 C 0.000000 22 C 1.387766 0.000000 23 C 2.418516 1.405641 0.000000 24 C 2.792191 2.428782 1.404583 0.000000 25 C 2.418247 2.793776 2.419431 1.388827 0.000000 26 C 8.053781 9.093644 9.049934 7.936813 6.727159 27 C 8.747346 9.654515 9.412491 8.187933 7.104294 28 C 10.133792 11.043004 10.780863 9.537919 8.477115 29 C 10.876976 11.886095 11.752740 10.566411 9.424188 30 C 10.335806 11.444273 11.473476 10.381343 9.150802 31 C 8.972000 10.103204 10.190008 9.146603 7.884698 32 H 7.829050 8.247239 7.936708 7.150749 6.673003 33 H 9.069207 10.013271 10.041868 9.115033 8.072993 34 H 5.148390 6.027242 5.858817 4.728116 3.549825 35 H 6.822247 8.091450 8.418695 7.551133 6.174385 36 H 2.940080 4.265000 5.291473 5.297417 4.297195 37 H 1.084979 2.135816 3.396158 3.876880 3.406213 38 H 2.150596 1.084546 2.158892 3.410346 3.878280 39 H 3.876737 3.410638 2.158087 1.084559 2.150661 40 H 3.399149 3.877281 3.402161 2.146192 1.083523 41 H 8.322991 9.115220 8.740232 7.462902 6.481391 42 H 11.955971 12.954423 12.793704 11.588294 10.467620 43 H 11.048527 12.209558 12.324131 11.279986 10.016755 44 H 7.055826 8.206701 8.515290 7.731945 6.501258 45 H 5.377918 6.470902 6.761482 6.030983 4.843744 46 H 6.473783 7.459100 7.335458 6.168930 4.938756 47 H 6.823710 7.978333 8.128860 7.151468 5.838336 48 H 7.862445 8.963227 8.960033 7.837130 6.554965 26 27 28 29 30 26 C 0.000000 27 C 1.398006 0.000000 28 C 2.413119 1.389585 0.000000 29 C 2.832459 2.435898 1.389671 0.000000 30 C 2.450534 2.795529 2.389649 1.394594 0.000000 31 C 1.398305 2.385164 2.727741 2.398766 1.387519 32 H 5.615730 5.561889 6.382837 7.173339 7.215791 33 H 3.042466 3.471509 3.854236 3.890548 3.501018 34 H 3.210553 3.628378 5.017545 5.901108 5.656648 35 H 2.760969 4.045745 5.002707 5.055332 4.096862 36 H 7.316289 8.353772 9.641791 10.052987 9.215618 37 H 8.357258 9.189721 10.559927 11.187929 10.523106 38 H 10.071755 10.676956 12.065896 12.878373 12.390708 39 H 8.157855 8.224939 9.524695 10.647735 10.604134 40 H 5.907824 6.170718 7.524400 8.522484 8.340782 41 H 2.150456 1.081448 2.148974 3.409426 3.876811 42 H 3.915779 3.409221 2.147433 1.083647 2.170203 43 H 3.415506 3.878815 3.388974 2.170864 1.083973 44 H 2.733071 3.972830 4.901947 4.953682 4.023688 45 H 3.465986 4.491258 5.710669 6.128582 5.423777 46 H 3.343177 3.695610 4.800856 5.513295 5.284121 47 H 4.029734 4.760602 5.691568 6.023032 5.463553 48 H 2.683935 3.213381 3.975565 4.305240 3.920411 31 32 33 34 35 31 C 0.000000 32 H 6.487716 0.000000 33 H 3.047893 4.167458 0.000000 34 H 4.450395 4.854276 4.842441 0.000000 35 H 2.821740 7.141630 4.806131 3.539244 0.000000 36 H 7.849077 8.716403 8.574001 5.297242 5.226290 37 H 9.139540 8.318539 9.274247 5.687507 6.840288 38 H 11.035874 9.013011 10.865058 7.052657 8.963612 39 H 9.443750 7.169950 9.363514 4.999408 8.085187 40 H 7.130491 6.297127 7.466310 2.754572 5.626321 41 H 3.373413 5.186485 4.016247 3.191377 4.534547 42 H 3.394551 7.946829 4.652928 6.953881 6.064119 43 H 2.135921 8.017403 4.052803 6.574148 4.562878 44 H 2.791423 5.177440 2.742189 3.623973 2.606185 45 H 4.101491 4.599399 3.821604 2.526079 3.062634 46 H 4.282307 7.317063 6.162165 2.698641 3.063322 47 H 4.465127 8.551643 6.812294 3.959039 2.528077 48 H 3.114596 7.832577 5.678759 3.791189 2.480989 36 37 38 39 40 36 H 0.000000 37 H 2.320601 0.000000 38 H 4.727872 2.462090 0.000000 39 H 6.311576 4.961374 4.304717 0.000000 40 H 4.766253 4.301852 4.961795 2.477344 0.000000 41 H 8.273508 8.876555 10.159745 7.395946 5.501946 42 H 11.117626 12.271501 13.951078 11.629641 9.546995 43 H 9.708669 11.150902 13.123470 11.556928 9.250466 44 H 6.017821 7.075687 9.016339 8.241961 6.057851 45 H 4.816047 5.493749 7.295151 6.596422 4.527065 46 H 5.846422 6.913109 8.486506 6.390524 4.054169 47 H 5.426117 7.015844 8.911739 7.563905 5.172698 48 H 6.740732 8.147138 9.955488 8.097177 5.711483 41 42 43 44 45 41 H 0.000000 42 H 4.290663 0.000000 43 H 4.960189 2.535915 0.000000 44 H 4.461741 5.950494 4.498077 0.000000 45 H 4.572429 7.184122 6.067235 1.775052 0.000000 46 H 3.533710 6.476162 6.118321 4.772574 4.395145 47 H 4.928041 6.945140 6.044765 4.953275 4.849312 48 H 3.563792 5.208782 4.622566 4.450704 4.753015 46 47 48 46 H 0.000000 47 H 1.778631 0.000000 48 H 1.773141 1.774393 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320849 0.0727637 0.0651012 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8762606727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8176167133 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000561 0.000230 -0.000349 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120162 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002938 0.000001061 -0.000023482 2 9 0.000002746 0.000003182 -0.000002535 3 9 0.000005629 -0.000000148 -0.000003138 4 8 0.000008909 0.000023624 0.000018885 5 7 -0.000016480 0.000035341 0.000008947 6 7 0.000008550 -0.000012256 -0.000018600 7 7 0.000005550 0.000001242 -0.000001447 8 7 -0.000007042 -0.000000351 0.000000428 9 7 0.027139177 -0.015852335 0.024749641 10 6 -0.000001570 -0.000000999 -0.000002196 11 6 -0.000003534 -0.000002268 0.000003359 12 6 0.000000786 -0.000010099 -0.000009243 13 6 -0.000000129 -0.000029460 0.000002092 14 6 -0.000011369 -0.000000037 -0.000004257 15 6 -0.000002526 0.000003560 -0.000002607 16 6 -0.000022433 0.000017065 0.000002221 17 6 0.000024930 -0.000007608 -0.000005586 18 6 -0.000036725 0.000007486 -0.000006450 19 6 -0.026549097 0.015511389 -0.024212325 20 6 0.000076786 -0.000038319 0.000069731 21 6 -0.000063173 0.000035641 -0.000128640 22 6 0.000402897 -0.000165069 -0.000155754 23 6 -0.000764848 0.000444690 -0.000701488 24 6 -0.000074931 -0.000030603 0.000459865 25 6 -0.000114666 0.000074722 -0.000038912 26 6 0.000024087 0.000011203 0.000007137 27 6 -0.000005872 -0.000008564 -0.000004585 28 6 -0.000005695 -0.000000001 0.000002637 29 6 0.000004469 0.000005147 0.000001931 30 6 -0.000003002 -0.000004505 -0.000001828 31 6 -0.000000177 0.000001500 0.000001684 32 1 -0.000000547 0.000001032 0.000000834 33 1 -0.000002724 0.000004461 0.000004331 34 1 -0.000017448 -0.000027322 -0.000000869 35 1 0.000007967 0.000006924 -0.000005786 36 1 0.000004390 0.000008765 0.000000395 37 1 -0.000011899 0.000001462 -0.000010784 38 1 -0.000008276 0.000000889 0.000017808 39 1 0.000015301 -0.000003958 -0.000010549 40 1 -0.000012050 0.000002482 -0.000005550 41 1 0.000001695 0.000003558 0.000002707 42 1 -0.000001816 -0.000003949 -0.000001947 43 1 0.000000583 0.000000725 0.000000054 44 1 -0.000012739 -0.000015667 0.000001235 45 1 0.000016881 0.000007589 0.000004134 46 1 0.000003972 0.000003309 -0.000004304 47 1 0.000004432 -0.000003184 0.000005823 48 1 -0.000006033 -0.000001348 -0.000003019 ------------------------------------------------------------------- Cartesian Forces: Max 0.027139177 RMS 0.004665062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004781 RMS 0.002481826 Search for a local minimum. Step number 170 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312011 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31655 -0.00002 0.00000 -0.00002 -0.00002 3.31653 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58095 -0.00000 0.00000 -0.00000 -0.00000 2.58094 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66330 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00001 0.00000 0.00001 0.00001 1.84284 R7 2.57169 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55917 -0.00000 0.00000 -0.00000 -0.00000 2.55917 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50380 0.00000 0.00000 0.00000 0.00000 2.50380 R11 2.57878 -0.00000 0.00000 -0.00000 -0.00000 2.57877 R12 2.49802 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94981 -0.00000 0.00000 -0.00000 -0.00000 2.94981 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97288 -0.00001 0.00000 -0.00001 -0.00001 2.97287 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91130 -0.00000 0.00000 -0.00000 -0.00000 2.91130 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78235 0.00005 0.00000 0.00007 0.00007 2.78242 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65636 -0.00012 0.00000 -0.00014 -0.00014 2.65622 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62250 0.00012 0.00000 0.00015 0.00015 2.62265 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65428 -0.00034 0.00000 -0.00043 -0.00043 2.65385 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04756 0.00000 0.00000 0.00000 0.00000 2.04757 R43 2.64185 -0.00000 0.00000 -0.00000 -0.00000 2.64185 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86822 -0.00001 0.00000 -0.00001 -0.00001 1.86821 A3 1.91206 -0.00000 0.00000 -0.00000 -0.00000 1.91206 A4 2.10179 0.00001 0.00000 0.00001 0.00001 2.10179 A5 2.26497 -0.00000 0.00000 -0.00000 -0.00000 2.26497 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A8 1.96722 0.00001 0.00000 0.00002 0.00002 1.96723 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92891 0.00000 0.00000 0.00000 0.00000 1.92892 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14234 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95465 0.00000 0.00000 0.00000 0.00000 1.95465 A16 1.90939 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A17 1.85674 0.00000 0.00000 0.00000 0.00000 1.85675 A18 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.90110 0.00000 0.00000 0.00000 0.00000 1.90111 A21 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A22 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92494 A23 1.86769 0.00000 0.00000 0.00000 0.00000 1.86769 A24 1.91656 -0.00000 0.00000 -0.00000 -0.00000 1.91656 A25 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A26 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A27 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A28 1.92618 -0.00001 0.00000 -0.00001 -0.00001 1.92617 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91506 0.00000 0.00000 0.00000 0.00000 1.91507 A31 1.90625 -0.00000 0.00000 -0.00000 -0.00000 1.90624 A32 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89423 0.00000 0.00000 0.00000 0.00000 1.89423 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98101 A40 2.13907 0.00001 0.00000 0.00001 0.00001 2.13908 A41 2.16308 -0.00001 0.00000 -0.00001 -0.00001 2.16307 A42 1.93157 0.00001 0.00000 0.00002 0.00002 1.93158 A43 2.11025 -0.00001 0.00000 -0.00001 -0.00001 2.11025 A44 2.24105 -0.00001 0.00000 -0.00001 -0.00001 2.24104 A45 1.98858 -0.00002 0.00000 -0.00002 -0.00002 1.98855 A46 2.08396 0.00001 0.00000 0.00001 0.00001 2.08397 A47 2.21060 0.00001 0.00000 0.00001 0.00001 2.21061 A48 2.11815 0.00003 0.00000 0.00004 0.00004 2.11820 A49 2.09337 0.00004 0.00000 0.00005 0.00005 2.09342 A50 2.07166 -0.00007 0.00000 -0.00009 -0.00009 2.07156 A51 2.11032 -0.00002 0.00000 -0.00003 -0.00003 2.11029 A52 2.09623 -0.00000 0.00000 -0.00000 -0.00000 2.09623 A53 2.07644 0.00003 0.00000 0.00003 0.00003 2.07647 A54 2.09345 0.00007 0.00000 0.00009 0.00009 2.09353 A55 2.10125 -0.00004 0.00000 -0.00005 -0.00005 2.10120 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 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0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D121 3.13357 -0.00000 0.00000 -0.00000 -0.00000 3.13357 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D124 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032637 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.387898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012678 7.923587 6.658839 2 9 0 -2.051008 10.792216 2.834373 3 9 0 2.376260 9.528967 -0.065137 4 8 0 1.080258 8.396984 4.427305 5 7 0 1.116717 11.146688 5.106571 6 7 0 2.111440 10.852588 5.987491 7 7 0 2.785004 12.454872 4.521868 8 7 0 -0.512322 7.354898 6.481414 9 7 0 3.797419 4.318597 12.037604 10 6 0 3.081381 11.665221 5.594632 11 6 0 1.544824 12.094811 4.239508 12 6 0 -0.120912 10.396267 5.121230 13 6 0 -0.070224 9.166356 4.161342 14 6 0 -1.365422 8.292601 4.345455 15 6 0 -1.340425 7.063915 3.416403 16 6 0 -1.496249 7.844085 5.778923 17 6 0 -2.218123 7.248267 8.039220 18 6 0 -0.891442 7.016988 7.770009 19 6 0 3.001300 4.783813 11.311381 20 6 0 0.107528 6.452972 8.692988 21 6 0 -0.129535 6.388025 10.076940 22 6 0 0.812446 5.840680 10.936709 23 6 0 2.026272 5.349190 10.426547 24 6 0 2.277732 5.419164 9.046660 25 6 0 1.327214 5.965276 8.193821 26 6 0 0.043914 9.657271 2.718630 27 6 0 1.171443 9.351940 1.950600 28 6 0 1.279097 9.838813 0.653560 29 6 0 0.299025 10.634263 0.072267 30 6 0 -0.830736 10.947294 0.827611 31 6 0 -0.935277 10.457173 2.121467 32 1 0 4.034870 11.694851 6.103379 33 1 0 0.926523 12.478077 3.440219 34 1 0 0.968741 8.014417 5.317361 35 1 0 -2.229596 8.913581 4.097414 36 1 0 -2.764327 7.040946 8.947313 37 1 0 -1.050056 6.786332 10.490681 38 1 0 0.622137 5.797822 12.003579 39 1 0 3.215508 5.043392 8.652115 40 1 0 1.519815 6.013560 7.128645 41 1 0 1.961355 8.746717 2.374008 42 1 0 0.425188 10.995429 -0.941603 43 1 0 -1.629864 11.563267 0.431418 44 1 0 -0.947149 11.054555 4.848211 45 1 0 -0.263020 10.057529 6.147717 46 1 0 -0.443708 6.472618 3.611379 47 1 0 -2.221773 6.438596 3.582099 48 1 0 -1.328927 7.377539 2.369793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876513 0.000000 3 F 8.765258 5.440924 0.000000 4 O 4.685721 4.251987 4.810720 0.000000 5 N 5.463499 3.914463 5.563276 2.832597 0.000000 6 N 5.940231 5.222238 6.201323 3.086666 1.360878 7 N 7.662396 5.385079 5.456061 4.402448 2.199183 8 N 2.570344 5.242482 7.478489 2.800289 4.349900 9 N 9.397047 12.681139 13.253074 9.051677 10.091987 10 C 7.229794 5.892588 6.090464 4.006060 2.089734 11 C 6.634990 4.074453 5.079843 3.731623 1.354256 12 C 4.103742 3.018570 5.821209 2.433408 1.447436 13 C 4.054627 2.885787 4.896926 1.409355 2.494795 14 C 2.863803 3.000245 5.914567 2.449275 3.858254 15 C 3.748180 3.839781 5.657857 2.942567 5.056011 16 C 1.755031 4.203523 7.210282 2.961580 4.264602 17 C 1.729979 6.299042 9.591170 5.024421 5.909253 18 C 2.560521 6.321190 8.853102 4.118940 5.308580 19 C 8.226316 11.553631 12.342298 8.008490 9.085015 20 C 4.004517 7.603399 9.555816 4.787634 5.992647 21 C 4.727990 8.691590 10.908998 6.117017 6.993039 22 C 6.104936 9.917909 11.708525 6.998482 7.889031 23 C 6.798101 10.192736 11.299046 6.795212 7.920885 24 C 6.321571 9.284405 9.996250 5.624927 7.048176 25 C 5.002581 7.964636 9.055980 4.490082 6.035102 26 C 5.279551 2.385413 3.633959 2.362604 3.011899 27 C 6.458683 3.638632 2.355019 2.655998 3.631015 28 C 7.625667 4.093229 1.347700 4.044695 4.643944 29 C 7.854812 3.629991 2.357003 4.958034 5.125956 30 C 6.921481 2.353764 3.618490 4.807679 4.705511 31 C 5.596642 1.365777 4.075423 3.691023 3.687405 32 H 8.012422 6.966998 6.744822 4.734436 3.132048 33 H 6.827899 3.474891 4.804842 4.201582 2.141378 34 H 4.202322 4.795861 5.765956 0.975190 3.142842 35 H 2.855557 2.270779 6.238544 3.366131 4.147647 36 H 2.465329 7.207558 10.669589 6.086884 6.831612 37 H 4.452892 8.698739 11.431840 6.625479 7.259218 38 H 6.804191 10.777941 12.753520 8.022808 8.742065 39 H 7.145557 9.727862 9.839471 5.801284 7.363833 40 H 4.940892 7.350313 8.052457 3.629209 5.531751 41 H 6.616519 4.527147 2.594896 2.261564 3.733655 42 H 8.889424 4.520049 2.593335 6.000517 6.089459 43 H 7.344400 2.558530 4.520395 5.773839 5.438226 44 H 4.165062 2.311465 6.124823 3.369010 2.082014 45 H 3.517894 3.836003 6.770873 2.742557 2.043019 46 H 4.241689 4.673979 5.550699 2.586773 5.149511 47 H 3.506716 4.420663 6.632844 3.931039 5.969561 48 H 4.639946 3.520973 4.928076 3.328182 5.260952 6 7 8 9 10 6 N 0.000000 7 N 2.273555 0.000000 8 N 4.400218 6.381372 0.000000 9 N 9.063081 11.122510 7.659258 0.000000 10 C 1.324952 1.364629 5.681546 9.797830 0.000000 11 C 2.218020 1.321899 5.632474 11.240728 2.093303 12 C 2.437628 3.611293 3.354583 10.006379 3.476929 13 C 3.307243 4.369970 2.976502 10.024717 4.269808 14 C 4.619349 5.880617 2.483825 10.080516 5.719184 15 C 5.734100 6.877763 3.188215 10.404773 6.743075 16 C 4.702128 6.416281 1.304189 8.923176 5.965714 17 C 5.995485 8.031922 2.312550 7.794664 7.319169 18 C 5.187147 7.323746 1.385060 6.890508 6.490120 19 C 8.121927 10.246435 6.502661 1.173725 8.946587 20 C 5.540036 7.783953 2.467538 5.418239 6.753602 21 C 6.455842 8.726970 3.742884 4.852597 7.632160 22 C 7.162497 9.422775 4.888509 3.526864 8.222598 23 C 7.071058 9.269931 5.102098 2.606643 8.022026 24 C 6.237649 8.380468 4.255814 3.530785 7.181613 25 C 5.419292 7.597582 2.871808 4.856761 6.505556 26 C 4.048320 4.311822 4.446218 11.376884 4.639985 27 C 4.408178 4.340873 5.229868 11.574884 4.719969 28 C 5.492846 4.906661 6.583532 12.900046 5.567601 29 C 6.190508 5.412361 7.244977 13.974823 6.269043 30 C 5.940516 5.384598 6.706130 13.821121 6.208427 31 C 4.938114 4.857284 5.367694 12.586115 5.445713 32 H 2.102955 2.154292 6.297226 9.469980 1.081130 33 H 3.245741 2.150455 6.129119 12.195663 3.153672 34 H 3.132100 4.863050 1.995878 8.174482 4.227114 35 H 5.116320 6.153626 3.325955 10.976584 6.166009 36 H 6.860194 8.926939 3.354214 7.747102 8.172925 37 H 6.841653 9.081121 4.084929 5.655148 8.052554 38 H 7.997625 10.245502 5.848572 3.503096 9.030441 39 H 6.485827 8.495546 4.894049 3.510766 7.294848 40 H 5.006840 7.063037 2.519459 5.670825 6.060772 41 H 4.185030 4.363727 4.992697 10.787236 4.488267 42 H 7.132755 6.127660 8.320672 14.980382 7.087055 43 H 6.735901 6.084225 7.453973 14.718838 6.990351 44 H 3.270125 3.999545 4.067418 10.934872 4.142356 45 H 2.509153 4.204889 2.734541 9.171328 3.751746 46 H 5.599895 6.858639 3.003369 9.676168 6.581996 47 H 6.636714 7.883309 3.488246 10.593424 7.713063 48 H 6.082748 6.880055 4.191990 11.362355 6.945115 11 12 13 14 15 11 C 0.000000 12 C 2.537156 0.000000 13 C 3.345196 1.560973 0.000000 14 C 4.789316 2.564380 1.573176 0.000000 15 C 5.857651 3.936778 2.566827 1.540595 0.000000 16 C 5.448540 2.972835 2.529529 1.507684 2.492878 17 C 7.217102 4.777328 4.830163 3.932128 4.709010 18 C 6.647113 4.362256 4.279797 3.685026 4.376948 19 C 10.275378 8.919968 8.931070 8.938903 9.294090 20 C 7.330050 5.325337 5.284871 4.945185 5.505648 21 C 8.333457 6.373786 6.535821 6.164800 6.803369 22 C 9.192552 7.446094 7.599002 7.362041 7.917458 23 C 9.165950 7.630844 7.630129 7.559560 7.963482 24 C 8.258942 6.777466 6.589437 6.605342 6.891738 25 C 7.297612 5.583151 5.334852 5.241818 5.580952 26 C 3.241512 2.519081 1.528215 2.548550 3.021386 27 C 3.591915 3.579623 2.542353 3.645986 3.700421 28 C 4.244898 4.714961 3.818036 4.797327 4.711184 29 C 4.588149 5.071984 4.360233 5.149165 5.159305 30 C 4.312902 4.386644 3.855370 4.439426 4.694918 31 C 3.649500 3.108935 2.564296 3.133133 3.654478 32 H 3.135971 4.463346 5.197749 6.620329 7.586778 33 H 1.080765 2.873474 3.532848 4.857023 5.869648 34 H 4.259490 2.626599 1.934631 2.543680 3.138366 35 H 4.938285 2.773645 2.175056 1.092674 2.162329 36 H 8.140870 5.734521 5.889065 4.969977 5.711303 37 H 8.601774 6.536508 6.832651 6.334991 7.085674 38 H 10.039134 8.310508 8.563123 8.295853 8.899114 39 H 8.484385 7.228563 6.925455 7.077401 7.228535 40 H 6.732707 5.092133 4.612292 4.611374 4.802598 41 H 3.855298 3.821529 2.738243 3.893619 3.849696 42 H 5.413514 6.116794 5.443435 6.201980 6.129145 43 H 4.986254 5.062920 4.699999 5.107531 5.407225 44 H 2.768137 1.091123 2.192278 2.838328 4.257928 45 H 3.325669 1.090236 2.185645 2.752891 4.193161 46 H 5.996487 4.216500 2.774559 2.168125 1.091673 47 H 6.827313 4.737690 3.522124 2.180226 1.093276 48 H 5.831546 4.259393 2.827339 2.177593 1.092651 16 17 18 19 20 16 C 0.000000 17 C 2.446435 0.000000 18 C 2.239265 1.373335 0.000000 19 C 7.758950 6.634979 5.716802 0.000000 20 C 3.605422 2.543336 1.472394 4.244525 0.000000 21 C 4.739301 3.042125 2.509588 3.728199 1.405611 22 C 5.995537 4.422792 3.783506 2.459355 2.430246 23 C 6.342954 5.226922 4.283900 1.432921 2.811609 24 C 5.549890 4.957142 3.771808 2.460931 2.429738 25 C 4.163364 3.773511 2.491616 3.730630 1.405222 26 C 3.876226 6.263288 5.776020 10.311745 6.779714 27 C 4.903699 7.279141 6.600986 10.575462 7.415910 28 C 6.160424 8.572599 7.957247 11.920913 8.801641 29 C 6.601062 9.015173 8.588197 12.955607 9.583146 30 C 5.881182 8.222831 7.977962 12.750782 9.107327 31 C 4.529890 6.852925 6.613836 11.495137 7.765691 32 H 6.747366 7.913249 6.994899 8.715160 7.043251 33 H 5.728284 7.641369 7.202470 11.200964 8.035186 34 H 2.513608 4.260470 3.235834 7.106080 3.817676 35 H 2.123462 4.279163 4.344615 9.821333 5.712796 36 H 3.505960 1.079794 2.212311 6.627663 2.942438 37 H 4.849598 2.754528 2.735035 4.593160 2.163985 38 H 6.886298 5.087928 4.658369 2.677269 3.413804 39 H 6.188681 5.895885 4.641145 2.680478 3.412936 40 H 3.777461 4.040523 2.689307 4.604602 2.152860 41 H 4.935910 7.197778 6.344071 9.831721 6.973338 42 H 7.667357 10.083824 9.667145 13.976987 10.656461 43 H 6.515057 8.766067 8.664228 13.630197 9.868494 44 H 3.387455 5.126962 4.984170 9.832854 6.088449 45 H 2.560507 3.910519 3.503089 8.070396 4.428152 46 H 2.772545 4.832800 4.217938 8.602916 5.111457 47 H 2.706995 4.530068 4.432032 9.474207 5.616675 48 H 3.444971 5.740190 5.429892 10.267925 6.549887 21 22 23 24 25 21 C 0.000000 22 C 1.387846 0.000000 23 C 2.418452 1.405418 0.000000 24 C 2.791971 2.428378 1.404356 0.000000 25 C 2.418051 2.793553 2.419361 1.388904 0.000000 26 C 8.053743 9.093614 9.049933 7.936967 6.727213 27 C 8.747271 9.654428 9.412462 8.188082 7.104335 28 C 10.133720 11.042915 10.780829 9.538066 8.477155 29 C 10.876934 11.886048 11.752723 10.566564 9.424238 30 C 10.335798 11.444274 11.473484 10.381501 9.150864 31 C 8.971998 10.103219 10.190026 9.146762 7.884764 32 H 7.829040 8.247206 7.936729 7.150852 6.673034 33 H 9.069183 10.013262 10.041876 9.115163 8.073034 34 H 5.148296 6.027157 5.858804 4.728262 3.549860 35 H 6.822274 8.091520 8.418743 7.551290 6.174460 36 H 2.940152 4.265166 5.291504 5.297396 4.297153 37 H 1.084984 2.135911 3.396070 3.876663 3.406041 38 H 2.150648 1.084559 2.158679 3.409948 3.878070 39 H 3.876529 3.410241 2.157870 1.084572 2.150711 40 H 3.398974 3.877062 3.402065 2.146282 1.083525 41 H 8.322885 9.115091 8.740183 7.463042 6.481418 42 H 11.955927 12.954370 12.793683 11.588445 10.467668 43 H 11.048539 12.209587 12.324151 11.280146 10.016822 44 H 7.055821 8.206733 8.515295 7.732041 6.501277 45 H 5.377906 6.470926 6.761486 6.031062 4.843751 46 H 6.473742 7.459069 7.335489 6.169139 4.938860 47 H 6.823708 7.978363 8.128910 7.151658 5.838435 48 H 7.862430 8.963228 8.960070 7.837332 6.555065 26 27 28 29 30 26 C 0.000000 27 C 1.398005 0.000000 28 C 2.413121 1.389585 0.000000 29 C 2.832461 2.435898 1.389670 0.000000 30 C 2.450536 2.795528 2.389648 1.394594 0.000000 31 C 1.398307 2.385163 2.727741 2.398767 1.387519 32 H 5.615691 5.561836 6.382765 7.173263 7.215725 33 H 3.042472 3.471553 3.854282 3.890566 3.500996 34 H 3.210557 3.628380 5.017548 5.901113 5.656655 35 H 2.760972 4.045743 5.002710 5.055342 4.096878 36 H 7.316274 8.353740 9.641767 10.052985 9.215633 37 H 8.357262 9.189690 10.559903 11.187938 10.523147 38 H 10.071741 10.676886 12.065825 12.878346 12.390729 39 H 8.158010 8.225090 9.524843 10.647888 10.604292 40 H 5.907888 6.170762 7.524442 8.522541 8.340854 41 H 2.150454 1.081448 2.148975 3.409426 3.876810 42 H 3.915782 3.409221 2.147432 1.083647 2.170203 43 H 3.415508 3.878814 3.388973 2.170864 1.083973 44 H 2.733080 3.972843 4.901969 4.953710 4.023715 45 H 3.465985 4.491251 5.710667 6.128590 5.423791 46 H 3.343171 3.695592 4.800836 5.513281 5.284116 47 H 4.029737 4.760596 5.691564 6.023036 5.463565 48 H 2.683944 3.213383 3.975565 4.305242 3.920417 31 32 33 34 35 31 C 0.000000 32 H 6.487667 0.000000 33 H 3.047861 4.167456 0.000000 34 H 4.450403 4.854335 4.842490 0.000000 35 H 2.821756 7.141631 4.806103 3.539227 0.000000 36 H 7.849090 8.716414 8.573964 5.297168 5.226301 37 H 9.139584 8.318561 9.274257 5.687440 6.840348 38 H 11.035907 9.012994 10.865063 7.052584 8.963693 39 H 9.443909 7.170029 9.363645 4.999553 8.085346 40 H 7.130568 6.297122 7.466355 2.754607 5.626417 41 H 3.373412 5.186441 4.016308 3.191375 4.534539 42 H 3.394552 7.946746 4.652950 6.953886 6.064130 43 H 2.135921 8.017336 4.052761 6.574156 4.562898 44 H 2.791441 5.177445 2.742172 3.623973 2.606173 45 H 4.101504 4.599418 3.821598 2.526070 3.062643 46 H 4.282308 7.317065 6.162173 2.698617 3.063320 47 H 4.465141 8.551646 6.812285 3.959006 2.528074 48 H 3.114607 7.832571 5.678763 3.791181 2.480988 36 37 38 39 40 36 H 0.000000 37 H 2.320676 0.000000 38 H 4.728029 2.462162 0.000000 39 H 6.311560 4.961170 4.304306 0.000000 40 H 4.766230 4.301709 4.961588 2.477411 0.000000 41 H 8.273455 8.876491 10.159632 7.396090 5.501970 42 H 11.117626 12.271510 13.951045 11.629792 9.547048 43 H 9.708700 11.150967 13.123520 11.557087 9.250544 44 H 6.017793 7.075718 9.016384 8.242056 6.057881 45 H 4.816020 5.493768 7.295185 6.596494 4.527074 46 H 5.846406 6.913094 8.486483 6.390741 4.054295 47 H 5.426114 7.015864 8.911776 7.564105 5.172826 48 H 6.740730 8.147154 9.955501 8.097389 5.711606 41 42 43 44 45 41 H 0.000000 42 H 4.290663 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.461748 5.950526 4.498105 0.000000 45 H 4.572412 7.184132 6.067255 1.775052 0.000000 46 H 3.533687 6.476145 6.118319 4.772563 4.395139 47 H 4.928028 6.945143 6.044782 4.953260 4.849308 48 H 3.563793 5.208781 4.622573 4.450703 4.753021 46 47 48 46 H 0.000000 47 H 1.778631 0.000000 48 H 1.773142 1.774394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319434 0.0727112 0.0650502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0040921836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9454623838 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000513 -0.000243 0.000372 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157160 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001322 -0.000014374 0.000009033 2 9 -0.000000061 0.000001196 0.000002551 3 9 -0.000001894 0.000001538 0.000002612 4 8 0.000004051 0.000013800 0.000031806 5 7 -0.000022848 0.000032139 0.000007989 6 7 0.000009832 -0.000016666 -0.000013854 7 7 -0.000002737 -0.000002910 -0.000001762 8 7 0.000000950 -0.000011385 -0.000004968 9 7 -0.015868907 0.009271372 -0.014472931 10 6 0.000000995 -0.000001674 0.000000204 11 6 -0.000000217 0.000003753 -0.000000910 12 6 0.000006944 -0.000005649 -0.000011043 13 6 0.000004560 -0.000020142 -0.000000136 14 6 -0.000012261 0.000003899 -0.000007305 15 6 -0.000004164 -0.000002093 0.000000088 16 6 0.000009083 0.000007977 0.000003764 17 6 -0.000013623 0.000004483 0.000001997 18 6 0.000021720 -0.000007000 0.000003347 19 6 0.015524027 -0.009068930 0.014160008 20 6 -0.000043702 0.000025987 -0.000040782 21 6 0.000029312 -0.000038223 0.000072119 22 6 -0.000235731 0.000098510 0.000091428 23 6 0.000445893 -0.000263015 0.000410123 24 6 0.000042239 0.000014562 -0.000268990 25 6 0.000078402 -0.000017025 0.000026425 26 6 0.000020912 0.000010560 0.000004002 27 6 -0.000004381 -0.000010428 -0.000003192 28 6 0.000002556 -0.000001951 -0.000002224 29 6 0.000002725 0.000005592 0.000002545 30 6 -0.000002027 -0.000004823 -0.000002180 31 6 0.000002304 0.000001218 -0.000000163 32 1 -0.000000869 0.000000966 0.000000882 33 1 -0.000002562 0.000005033 0.000004034 34 1 -0.000009001 -0.000017342 -0.000015815 35 1 0.000007272 0.000008345 -0.000005408 36 1 0.000000031 0.000009748 0.000004351 37 1 0.000003283 -0.000008572 0.000005954 38 1 0.000004154 -0.000000449 -0.000010417 39 1 -0.000008560 0.000003575 0.000006603 40 1 0.000005898 -0.000005629 0.000003166 41 1 0.000002534 0.000003854 0.000001126 42 1 -0.000001803 -0.000003939 -0.000001511 43 1 0.000000768 0.000000644 0.000000218 44 1 -0.000013443 -0.000016006 0.000000783 45 1 0.000017918 0.000010264 0.000006378 46 1 0.000004006 0.000003551 -0.000005280 47 1 0.000004045 -0.000004665 0.000004021 48 1 -0.000006301 0.000000323 0.000001317 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868907 RMS 0.002727948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393215 RMS 0.001451280 Search for a local minimum. Step number 171 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312020 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 0.00001 0.00000 0.00002 0.00002 3.31655 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58094 0.00000 0.00000 0.00000 0.00000 2.58095 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66330 R6 1.84284 -0.00001 0.00000 -0.00001 -0.00001 1.84283 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57169 R8 2.55917 0.00000 0.00000 0.00000 0.00000 2.55918 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50380 -0.00000 0.00000 -0.00000 -0.00000 2.50379 R11 2.57877 0.00000 0.00000 0.00000 0.00000 2.57878 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49802 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61738 -0.00000 0.00000 -0.00000 -0.00000 2.61738 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94981 0.00000 0.00000 0.00000 0.00000 2.94981 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97287 0.00000 0.00000 0.00001 0.00001 2.97288 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91130 0.00000 0.00000 0.00000 0.00000 2.91130 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78242 -0.00003 0.00000 -0.00007 -0.00007 2.78236 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65622 0.00007 0.00000 0.00015 0.00015 2.65637 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62265 -0.00007 0.00000 -0.00015 -0.00015 2.62250 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65385 0.00020 0.00000 0.00043 0.00043 2.65428 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R43 2.64185 0.00000 0.00000 0.00000 0.00000 2.64185 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 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Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032681 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.639307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012135 7.923134 6.659453 2 9 0 -2.050904 10.791856 2.834987 3 9 0 2.376148 9.528857 -0.064957 4 8 0 1.080643 8.396812 4.427618 5 7 0 1.116967 11.146540 5.106862 6 7 0 2.111827 10.852486 5.987645 7 7 0 2.785080 12.454859 4.521977 8 7 0 -0.511748 7.354606 6.481858 9 7 0 3.780125 4.329212 12.021007 10 6 0 3.081657 11.665201 5.594682 11 6 0 1.544892 12.094717 4.239766 12 6 0 -0.120594 10.396017 5.121653 13 6 0 -0.069911 9.166113 4.161753 14 6 0 -1.365047 8.292281 4.345967 15 6 0 -1.340053 7.063599 3.416908 16 6 0 -1.495744 7.843740 5.779439 17 6 0 -2.217472 7.247852 8.039773 18 6 0 -0.890785 7.016660 7.770466 19 6 0 3.001890 4.783908 11.311203 20 6 0 0.108249 6.452705 8.693357 21 6 0 -0.128816 6.387700 10.077384 22 6 0 0.813133 5.840450 10.937119 23 6 0 2.027167 5.349012 10.426788 24 6 0 2.278613 5.419070 9.046672 25 6 0 1.328001 5.965124 8.194028 26 6 0 0.044071 9.657036 2.719034 27 6 0 1.171544 9.351767 1.950895 28 6 0 1.279041 9.838641 0.653844 29 6 0 0.298864 10.634031 0.072643 30 6 0 -0.830841 10.946998 0.828098 31 6 0 -0.935224 10.456879 2.121966 32 1 0 4.035209 11.694889 6.103306 33 1 0 0.926460 12.477963 3.440568 34 1 0 0.969216 8.014213 5.317664 35 1 0 -2.229273 8.913216 4.097996 36 1 0 -2.763609 7.040495 8.947900 37 1 0 -1.049365 6.785916 10.491140 38 1 0 0.622851 5.797542 12.003980 39 1 0 3.216385 5.043406 8.652047 40 1 0 1.520506 6.013489 7.128841 41 1 0 1.961534 8.746593 2.374229 42 1 0 0.424903 10.995196 -0.941242 43 1 0 -1.630045 11.562923 0.431981 44 1 0 -0.946916 11.054236 4.848726 45 1 0 -0.262559 10.057263 6.148155 46 1 0 -0.443284 6.472355 3.611805 47 1 0 -2.221349 6.438223 3.582673 48 1 0 -1.328662 7.377231 2.370301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876482 0.000000 3 F 8.765252 5.440922 0.000000 4 O 4.685754 4.251975 4.810727 0.000000 5 N 5.463550 3.914412 5.563285 2.832613 0.000000 6 N 5.940321 5.222189 6.201279 3.086642 1.360880 7 N 7.662444 5.385003 5.456068 4.402472 2.199180 8 N 2.570350 5.242457 7.478509 2.800322 4.349953 9 N 9.370023 12.655024 13.231704 9.027299 10.068455 10 C 7.229876 5.892523 6.090421 4.006053 2.089733 11 C 6.635020 4.074384 5.079889 3.731664 1.354258 12 C 4.103778 3.018548 5.821220 2.433407 1.447432 13 C 4.054650 2.885772 4.896925 1.409356 2.494795 14 C 2.863807 3.000223 5.914551 2.449284 3.858258 15 C 3.748168 3.839771 5.657829 2.942577 5.056016 16 C 1.755041 4.203497 7.210280 2.961601 4.264635 17 C 1.729964 6.299008 9.591192 5.024473 5.909333 18 C 2.560502 6.321150 8.853126 4.118978 5.308650 19 C 8.225692 11.553026 12.341925 8.007997 9.084596 20 C 4.004463 7.603333 9.555843 4.787654 5.992708 21 C 4.727932 8.691567 10.909116 6.117122 6.993185 22 C 6.104807 9.917846 11.708673 6.998582 7.889157 23 C 6.798050 10.192677 11.299098 6.795222 7.920948 24 C 6.321484 9.284211 9.996082 5.624744 7.048081 25 C 5.002549 7.964525 9.055917 4.490004 6.035081 26 C 5.279557 2.385411 3.633954 2.362605 3.011885 27 C 6.458690 3.638632 2.355015 2.656004 3.631021 28 C 7.625661 4.093231 1.347696 4.044701 4.643946 29 C 7.854791 3.629994 2.357001 4.958037 5.125945 30 C 6.921453 2.353769 3.618488 4.807678 4.705485 31 C 5.596626 1.365779 4.075419 3.691019 3.687373 32 H 8.012521 6.966933 6.744750 4.734417 3.132048 33 H 6.827900 3.474821 4.804949 4.201646 2.141381 34 H 4.202363 4.795843 5.765953 0.975182 3.142887 35 H 2.855556 2.270748 6.238517 3.366136 4.147635 36 H 2.465320 7.207522 10.669613 6.086939 6.831695 37 H 4.452815 8.698697 11.431932 6.625574 7.259373 38 H 6.804060 10.777874 12.753666 8.022907 8.742206 39 H 7.145469 9.727651 9.839280 5.801080 7.363704 40 H 4.940841 7.350167 8.052370 3.629093 5.531678 41 H 6.616541 4.527147 2.594893 2.261576 3.733674 42 H 8.889396 4.520052 2.593334 6.000521 6.089451 43 H 7.344362 2.558536 4.520393 5.773837 5.438194 44 H 4.165053 2.311446 6.124853 3.369010 2.082010 45 H 3.517968 3.835999 6.770875 2.742542 2.043015 46 H 4.241688 4.673968 5.550674 2.586782 5.149523 47 H 3.506691 4.420656 6.632812 3.931050 5.969569 48 H 4.639927 3.520970 4.928042 3.328190 5.260946 6 7 8 9 10 6 N 0.000000 7 N 2.273555 0.000000 8 N 4.400291 6.381442 0.000000 9 N 9.040895 11.101879 7.632520 0.000000 10 C 1.324951 1.364630 5.681625 9.777640 0.000000 11 C 2.218025 1.321897 5.632531 11.218157 2.093305 12 C 2.437623 3.611286 3.354600 9.981123 3.476923 13 C 3.307222 4.369964 2.976519 9.999313 4.269790 14 C 4.619352 5.880612 2.483824 10.054101 5.719183 15 C 5.734094 6.877761 3.188211 10.378999 6.743067 16 C 4.702177 6.416314 1.304183 8.896284 5.965760 17 C 5.995618 8.032020 2.312571 7.767873 7.319303 18 C 5.187262 7.323843 1.385058 6.863445 6.490243 19 C 8.121584 10.246175 6.502055 1.147266 8.946349 20 C 5.540151 7.784067 2.467498 5.391211 6.753743 21 C 6.456064 8.727186 3.742907 4.826475 7.632416 22 C 7.162709 9.423005 4.888489 3.501670 8.222867 23 C 7.071166 9.270076 5.102056 2.579610 8.022184 24 C 6.237586 8.380436 4.255665 3.505567 7.181592 25 C 5.419300 7.597611 2.871735 4.830620 6.505596 26 C 4.048275 4.311792 4.446230 11.352114 4.639936 27 C 4.408133 4.340868 5.229890 11.551532 4.719925 28 C 5.492800 4.906649 6.583548 12.877175 5.567552 29 C 6.190461 5.412325 7.244981 13.951104 6.268984 30 C 5.940468 5.384540 6.706125 13.796279 6.208364 31 C 4.938066 4.857226 5.367689 12.560805 5.445652 32 H 2.102955 2.154293 6.297315 9.451848 1.081130 33 H 3.245746 2.150453 6.129166 12.172488 3.153674 34 H 3.132128 4.863108 1.995917 8.149555 4.227157 35 H 5.116317 6.153596 3.325952 10.949889 6.165993 36 H 6.860340 8.927043 3.354237 7.721107 8.173072 37 H 6.841900 9.081344 4.084946 5.630263 8.052830 38 H 7.997861 10.245754 5.848555 3.482048 9.030738 39 H 6.485715 8.495478 4.893909 3.489666 7.294779 40 H 5.006784 7.063012 2.519373 5.645879 6.060749 41 H 4.184991 4.363747 4.992732 10.764798 4.488237 42 H 7.132710 6.127627 8.320675 14.957030 7.086999 43 H 6.735854 6.084155 7.453961 14.693605 6.990284 44 H 3.270129 3.999538 4.067402 10.909284 4.142357 45 H 2.509154 4.204882 2.734558 9.145723 3.751743 46 H 5.599889 6.858652 3.003375 9.651162 6.581995 47 H 6.636717 7.883307 3.488233 10.567455 7.713063 48 H 6.082725 6.880036 4.191988 11.336942 6.945087 11 12 13 14 15 11 C 0.000000 12 C 2.537154 0.000000 13 C 3.345205 1.560973 0.000000 14 C 4.789316 2.564383 1.573180 0.000000 15 C 5.857658 3.936781 2.566831 1.540596 0.000000 16 C 5.448566 2.972850 2.529541 1.507685 2.492873 17 C 7.217169 4.777370 4.830194 3.932132 4.709001 18 C 6.647182 4.362277 4.279812 3.685014 4.376929 19 C 10.275018 8.919428 8.930527 8.938307 9.293511 20 C 7.330124 5.325330 5.284861 4.945143 5.505604 21 C 8.333615 6.373849 6.535881 6.164807 6.803373 22 C 9.192707 7.446118 7.599038 7.362012 7.917441 23 C 9.166045 7.630832 7.630116 7.559520 7.963441 24 C 8.258871 6.777313 6.589259 6.605167 6.891550 25 C 7.297612 5.583075 5.334766 5.241730 5.580863 26 C 3.241509 2.519084 1.528213 2.548545 3.021381 27 C 3.591949 3.579634 2.542355 3.645980 3.700409 28 C 4.244926 4.714972 3.818036 4.797313 4.711161 29 C 4.588148 5.071991 4.360229 5.149144 5.159277 30 C 4.312870 4.386644 3.855363 4.439404 4.694894 31 C 3.649462 3.108930 2.564288 3.133116 3.654465 32 H 3.135972 4.463340 5.197725 6.620328 7.586766 33 H 1.080765 2.873476 3.532876 4.857024 5.869666 34 H 4.259552 2.626612 1.934629 2.543679 3.138354 35 H 4.938256 2.773644 2.175056 1.092674 2.162331 36 H 8.140938 5.734564 5.889097 4.969983 5.711298 37 H 8.601932 6.536578 6.832702 6.334978 7.085645 38 H 10.039302 8.310542 8.563160 8.295819 8.899084 39 H 8.484285 7.228385 6.925258 7.077219 7.228346 40 H 6.732658 5.092010 4.612167 4.611258 4.802497 41 H 3.855354 3.821543 2.738250 3.893622 3.849692 42 H 5.413517 6.116803 5.443431 6.201956 6.129111 43 H 4.986207 5.062918 4.699991 5.107505 5.407199 44 H 2.768129 1.091123 2.192277 2.838309 4.257916 45 H 3.325665 1.090236 2.185646 2.752911 4.193176 46 H 5.996511 4.216502 2.774561 2.168126 1.091672 47 H 6.827318 4.737696 3.522130 2.180229 1.093277 48 H 5.831543 4.259394 2.827341 2.177590 1.092649 16 17 18 19 20 16 C 0.000000 17 C 2.446442 0.000000 18 C 2.239246 1.373344 0.000000 19 C 7.758331 6.634381 5.716198 0.000000 20 C 3.605369 2.543306 1.472359 4.243956 0.000000 21 C 4.739291 3.042072 2.509594 3.727704 1.405688 22 C 5.995477 4.422665 3.783450 2.459040 2.430265 23 C 6.342904 5.226892 4.283870 1.432346 2.811614 24 C 5.549739 4.957123 3.771747 2.460622 2.429755 25 C 4.163289 3.773534 2.491614 3.730142 1.405296 26 C 3.876229 6.263306 5.776028 10.311228 6.779704 27 C 4.903705 7.279170 6.601009 10.575011 7.415925 28 C 6.160422 8.572616 7.957263 11.920480 8.801653 29 C 6.601050 9.015170 8.588196 12.955134 9.583137 30 C 5.881164 8.222815 7.977946 12.750255 9.107297 31 C 4.529877 6.852915 6.613821 11.494587 7.765656 32 H 6.747420 7.913410 6.995045 8.715021 7.043427 33 H 5.728299 7.641403 7.202515 11.200571 8.035234 34 H 2.513628 4.260536 3.235885 7.105571 3.817705 35 H 2.123463 4.279157 4.344596 9.820724 5.712746 36 H 3.505970 1.079796 2.212327 6.627094 2.942424 37 H 4.849575 2.754462 2.735043 4.592734 2.164053 38 H 6.886238 5.087806 4.658324 2.677166 3.413836 39 H 6.188530 5.895868 4.641094 2.680384 3.412966 40 H 3.777363 4.040536 2.689305 4.604185 2.152926 41 H 4.935927 7.197826 6.344113 9.831314 6.973376 42 H 7.667341 10.083817 9.667142 13.976529 10.656453 43 H 6.515034 8.766037 8.664201 13.629649 9.868451 44 H 3.387436 5.126954 4.984149 9.832278 6.088403 45 H 2.560542 3.910587 3.503117 8.069818 4.428136 46 H 2.772546 4.832808 4.217936 8.602372 5.111432 47 H 2.706984 4.530039 4.431997 9.473603 5.616612 48 H 3.444963 5.740177 5.429874 10.267363 6.549847 21 22 23 24 25 21 C 0.000000 22 C 1.387766 0.000000 23 C 2.418516 1.405641 0.000000 24 C 2.792190 2.428782 1.404583 0.000000 25 C 2.418247 2.793775 2.419431 1.388827 0.000000 26 C 8.053805 9.093663 9.049929 7.936783 6.727128 27 C 8.747368 9.654533 9.412487 8.187903 7.104262 28 C 10.133814 11.043023 10.780859 9.537889 8.477082 29 C 10.876998 11.886114 11.752735 10.566381 9.424155 30 C 10.335828 11.444291 11.473471 10.381313 9.150770 31 C 8.972023 10.103221 10.190002 9.146574 7.884667 32 H 7.829346 8.247543 7.936932 7.150869 6.673102 33 H 9.069302 10.013375 10.041951 9.115080 8.073022 34 H 5.148413 6.027261 5.858815 4.728085 3.549783 35 H 6.822261 8.091461 8.418697 7.551125 6.174376 36 H 2.940070 4.264995 5.291480 5.297431 4.297210 37 H 1.084979 2.135814 3.396157 3.876879 3.406214 38 H 2.150595 1.084546 2.158892 3.410345 3.878279 39 H 3.876736 3.410638 2.158087 1.084559 2.150661 40 H 3.399148 3.877280 3.402160 2.146191 1.083523 41 H 8.323013 9.115239 8.740228 7.462872 6.481358 42 H 11.955992 12.954443 12.793700 11.588263 10.467586 43 H 11.048549 12.209575 12.324125 11.279957 10.016724 44 H 7.055829 8.206696 8.515253 7.731874 6.501181 45 H 5.377957 6.470919 6.761448 6.030903 4.843663 46 H 6.473776 7.459096 7.335463 6.168947 4.938775 47 H 6.823674 7.978301 8.128849 7.151477 5.838348 48 H 7.862439 8.963222 8.960037 7.837140 6.554976 26 27 28 29 30 26 C 0.000000 27 C 1.398006 0.000000 28 C 2.413119 1.389585 0.000000 29 C 2.832459 2.435898 1.389671 0.000000 30 C 2.450534 2.795529 2.389649 1.394594 0.000000 31 C 1.398305 2.385163 2.727740 2.398766 1.387519 32 H 5.615632 5.561772 6.382692 7.173186 7.215650 33 H 3.042508 3.471641 3.854370 3.890615 3.500994 34 H 3.210551 3.628377 5.017544 5.901107 5.656646 35 H 2.760960 4.045729 5.002686 5.055308 4.096842 36 H 7.316292 8.353771 9.641785 10.052981 9.215615 37 H 8.357307 9.189767 10.559973 11.187975 10.523154 38 H 10.071787 10.676988 12.065930 12.878407 12.390741 39 H 8.157806 8.224888 9.524644 10.647684 10.604085 40 H 5.907765 6.170656 7.524340 8.522426 8.340727 41 H 2.150455 1.081448 2.148974 3.409426 3.876811 42 H 3.915779 3.409221 2.147433 1.083647 2.170203 43 H 3.415506 3.878815 3.388974 2.170864 1.083973 44 H 2.733096 3.972870 4.901999 4.953737 4.023733 45 H 3.465988 4.491254 5.710673 6.128596 5.423798 46 H 3.343164 3.695579 4.800815 5.513256 5.284095 47 H 4.029733 4.760583 5.691538 6.023004 5.463538 48 H 2.683937 3.213366 3.975535 4.305208 3.920390 31 32 33 34 35 31 C 0.000000 32 H 6.487599 0.000000 33 H 3.047845 4.167457 0.000000 34 H 4.450392 4.854371 4.842559 0.000000 35 H 2.821729 7.141618 4.806067 3.539228 0.000000 36 H 7.849080 8.716595 8.573994 5.297238 5.226296 37 H 9.139589 8.318894 9.274365 5.687552 6.840314 38 H 11.035906 9.013369 10.865183 7.052688 8.963628 39 H 9.443701 7.169991 9.363541 4.999357 8.085172 40 H 7.130436 6.297123 7.466302 2.754484 5.626303 41 H 3.373413 5.186386 4.016414 3.191377 4.534534 42 H 3.394550 7.946668 4.653001 6.953880 6.064092 43 H 2.135921 8.017259 4.052729 6.574146 4.562859 44 H 2.791450 5.177448 2.742160 3.623976 2.606148 45 H 4.101508 4.599418 3.821594 2.526071 3.062672 46 H 4.282296 7.317058 6.162211 2.698600 3.063322 47 H 4.465128 8.551645 6.812294 3.958995 2.528084 48 H 3.114593 7.832535 5.678777 3.791166 2.480983 36 37 38 39 40 36 H 0.000000 37 H 2.320568 0.000000 38 H 4.727861 2.462087 0.000000 39 H 6.311594 4.961374 4.304717 0.000000 40 H 4.766274 4.301853 4.961794 2.477341 0.000000 41 H 8.273506 8.876600 10.159778 7.395894 5.501882 42 H 11.117617 12.271548 13.951113 11.629590 9.546936 43 H 9.708666 11.150950 13.123502 11.556879 9.250412 44 H 6.017784 7.075726 9.016355 8.241869 6.057742 45 H 4.816089 5.493842 7.295194 6.596309 4.526939 46 H 5.846418 6.913097 8.486496 6.390548 4.054204 47 H 5.426089 7.015794 8.911698 7.563929 5.172735 48 H 6.740718 8.147128 9.955480 8.097193 5.711502 41 42 43 44 45 41 H 0.000000 42 H 4.290663 0.000000 43 H 4.960189 2.535915 0.000000 44 H 4.461775 5.950555 4.498118 0.000000 45 H 4.572413 7.184140 6.067262 1.775053 0.000000 46 H 3.533681 6.476116 6.118298 4.772553 4.395145 47 H 4.928023 6.945103 6.044753 4.953246 4.849330 48 H 3.563784 5.208741 4.622546 4.450695 4.753033 46 47 48 46 H 0.000000 47 H 1.778631 0.000000 48 H 1.773141 1.774393 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320847 0.0727634 0.0651010 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8752908428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8166468066 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000561 0.000230 -0.000349 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120164 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002901 0.000001276 -0.000023413 2 9 0.000002675 0.000003043 -0.000002592 3 9 0.000005617 -0.000000167 -0.000003145 4 8 0.000008414 0.000022734 0.000018376 5 7 -0.000015797 0.000034189 0.000008179 6 7 0.000008341 -0.000011934 -0.000018266 7 7 0.000005518 0.000001307 -0.000001378 8 7 -0.000007091 -0.000000521 0.000000393 9 7 0.027139141 -0.015852357 0.024749666 10 6 -0.000001592 -0.000000933 -0.000002152 11 6 -0.000003683 -0.000001997 0.000003590 12 6 0.000000503 -0.000009656 -0.000008928 13 6 -0.000000032 -0.000028704 0.000002257 14 6 -0.000011141 -0.000000089 -0.000004485 15 6 -0.000002462 0.000003620 -0.000002678 16 6 -0.000022344 0.000016853 0.000002160 17 6 0.000025025 -0.000007167 -0.000005415 18 6 -0.000036730 0.000007480 -0.000006477 19 6 -0.026549095 0.015511333 -0.024212359 20 6 0.000076742 -0.000038397 0.000069736 21 6 -0.000063164 0.000035676 -0.000128627 22 6 0.000402910 -0.000165056 -0.000155753 23 6 -0.000764788 0.000444825 -0.000701473 24 6 -0.000074866 -0.000030456 0.000459885 25 6 -0.000114822 0.000074353 -0.000038961 26 6 0.000023895 0.000010830 0.000007009 27 6 -0.000005740 -0.000008303 -0.000004486 28 6 -0.000005619 0.000000134 0.000002692 29 6 0.000004284 0.000004815 0.000001790 30 6 -0.000002899 -0.000004319 -0.000001749 31 6 -0.000000222 0.000001435 0.000001654 32 1 -0.000000546 0.000001027 0.000000831 33 1 -0.000002656 0.000004320 0.000004212 34 1 -0.000016987 -0.000026534 -0.000000487 35 1 0.000007789 0.000006793 -0.000005497 36 1 0.000004303 0.000008372 0.000000254 37 1 -0.000011837 0.000001597 -0.000010775 38 1 -0.000008289 0.000000858 0.000017805 39 1 0.000015293 -0.000003978 -0.000010550 40 1 -0.000012002 0.000002606 -0.000005538 41 1 0.000001593 0.000003370 0.000002625 42 1 -0.000001683 -0.000003711 -0.000001845 43 1 0.000000565 0.000000694 0.000000041 44 1 -0.000012638 -0.000015509 0.000001307 45 1 0.000016674 0.000007463 0.000004067 46 1 0.000003947 0.000003286 -0.000004261 47 1 0.000004403 -0.000003155 0.000005780 48 1 -0.000006003 -0.000001345 -0.000003019 ------------------------------------------------------------------- Cartesian Forces: Max 0.027139141 RMS 0.004665062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004780 RMS 0.002481826 Search for a local minimum. Step number 172 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312011 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31655 -0.00002 0.00000 -0.00002 -0.00002 3.31653 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58095 -0.00000 0.00000 -0.00000 -0.00000 2.58094 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66330 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00001 0.00000 0.00001 0.00001 1.84284 R7 2.57169 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55918 -0.00000 0.00000 -0.00000 -0.00000 2.55917 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50379 0.00000 0.00000 0.00000 0.00000 2.50379 R11 2.57878 -0.00000 0.00000 -0.00000 -0.00000 2.57878 R12 2.49802 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61738 0.00000 0.00000 0.00000 0.00000 2.61739 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94981 -0.00000 0.00000 -0.00000 -0.00000 2.94981 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97288 -0.00001 0.00000 -0.00001 -0.00001 2.97287 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91130 -0.00000 0.00000 -0.00000 -0.00000 2.91130 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78236 0.00005 0.00000 0.00007 0.00007 2.78242 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65637 -0.00012 0.00000 -0.00014 -0.00014 2.65622 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62250 0.00012 0.00000 0.00015 0.00015 2.62265 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65428 -0.00034 0.00000 -0.00043 -0.00043 2.65385 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04756 0.00000 0.00000 0.00000 0.00000 2.04757 R43 2.64185 -0.00000 0.00000 -0.00000 -0.00000 2.64185 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62594 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86821 -0.00001 0.00000 -0.00001 -0.00001 1.86821 A3 1.91206 -0.00000 0.00000 -0.00000 -0.00000 1.91206 A4 2.10179 0.00001 0.00000 0.00001 0.00001 2.10180 A5 2.26497 -0.00000 0.00000 -0.00000 -0.00000 2.26497 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A8 1.96722 0.00001 0.00000 0.00002 0.00002 1.96723 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92891 0.00000 0.00000 0.00000 0.00000 1.92892 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14234 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A17 1.85675 0.00000 0.00000 0.00000 0.00000 1.85675 A18 1.92418 -0.00000 0.00000 -0.00000 -0.00000 1.92418 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.90111 0.00000 0.00000 0.00000 0.00000 1.90111 A21 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A22 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A23 1.86769 0.00000 0.00000 0.00000 0.00000 1.86769 A24 1.91656 -0.00000 0.00000 -0.00000 -0.00000 1.91656 A25 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A26 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A27 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A28 1.92618 -0.00001 0.00000 -0.00001 -0.00001 1.92617 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91506 0.00000 0.00000 0.00000 0.00000 1.91507 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90624 A32 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89423 -0.00000 0.00000 -0.00000 -0.00000 1.89423 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98101 A40 2.13907 0.00001 0.00000 0.00001 0.00001 2.13908 A41 2.16307 -0.00001 0.00000 -0.00001 -0.00001 2.16306 A42 1.93157 0.00001 0.00000 0.00002 0.00002 1.93158 A43 2.11025 -0.00001 0.00000 -0.00001 -0.00001 2.11024 A44 2.24105 -0.00001 0.00000 -0.00001 -0.00001 2.24105 A45 1.98857 -0.00002 0.00000 -0.00002 -0.00002 1.98855 A46 2.08396 0.00001 0.00000 0.00001 0.00001 2.08397 A47 2.21060 0.00001 0.00000 0.00001 0.00001 2.21061 A48 2.11816 0.00003 0.00000 0.00004 0.00004 2.11820 A49 2.09337 0.00004 0.00000 0.00005 0.00005 2.09342 A50 2.07166 -0.00007 0.00000 -0.00009 -0.00009 2.07156 A51 2.11032 -0.00002 0.00000 -0.00003 -0.00003 2.11029 A52 2.09623 -0.00000 0.00000 -0.00000 -0.00000 2.09623 A53 2.07644 0.00003 0.00000 0.00003 0.00003 2.07647 A54 2.09345 0.00007 0.00000 0.00009 0.00009 2.09353 A55 2.10125 -0.00004 0.00000 -0.00005 -0.00005 2.10120 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09967 0.00001 0.00000 0.00001 0.00001 2.09968 A59 2.08738 -0.00002 0.00000 -0.00002 -0.00002 2.08736 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09976 -0.00004 0.00000 -0.00005 -0.00005 2.09971 A63 2.10874 -0.00002 0.00000 -0.00003 -0.00003 2.10871 A64 2.08063 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A65 2.09380 0.00002 0.00000 0.00003 0.00003 2.09383 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13486 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 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-1.04636 0.00000 0.00000 0.00000 0.00000 -1.04636 D48 -0.03511 0.00001 0.00000 0.00001 0.00001 -0.03510 D49 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D50 2.04111 0.00001 0.00000 0.00001 0.00001 2.04112 D51 -1.06405 0.00000 0.00000 0.00000 0.00000 -1.06404 D52 -2.13142 0.00001 0.00000 0.00001 0.00001 -2.13141 D53 1.04661 0.00000 0.00000 0.00000 0.00000 1.04661 D54 0.99854 -0.00001 0.00000 -0.00001 -0.00001 0.99853 D55 3.09749 -0.00001 0.00000 -0.00001 -0.00001 3.09748 D56 -1.08882 -0.00001 0.00000 -0.00001 -0.00001 -1.08883 D57 -1.13554 -0.00000 0.00000 -0.00000 -0.00000 -1.13554 D58 0.96341 -0.00000 0.00000 -0.00000 -0.00000 0.96341 D59 3.06028 -0.00000 0.00000 -0.00000 -0.00000 3.06028 D60 3.07527 -0.00000 0.00000 -0.00001 -0.00001 3.07527 D61 -1.10896 -0.00001 0.00000 -0.00001 -0.00001 -1.10897 D62 0.98791 -0.00001 0.00000 -0.00001 -0.00001 0.98790 D63 2.35425 0.00001 0.00000 0.00001 0.00001 2.35426 D64 -0.79627 0.00000 0.00000 0.00001 0.00001 -0.79627 D65 -1.78783 0.00001 0.00000 0.00001 0.00001 -1.78782 D66 1.34484 0.00000 0.00000 0.00000 0.00000 1.34484 D67 0.29295 0.00001 0.00000 0.00001 0.00001 0.29296 D68 -2.85756 0.00000 0.00000 0.00001 0.00001 -2.85756 D69 -0.01302 -0.00000 0.00000 -0.00000 -0.00000 -0.01302 D70 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D71 3.10148 0.00001 0.00000 0.00001 0.00001 3.10149 D72 -0.02874 0.00000 0.00000 0.00001 0.00001 -0.02873 D73 2.87668 0.00001 0.00000 0.00002 0.00002 2.87669 D74 -0.26545 0.00001 0.00000 0.00002 0.00002 -0.26544 D75 -0.27685 0.00002 0.00000 0.00002 0.00002 -0.27683 D76 2.86420 0.00001 0.00000 0.00002 0.00002 2.86422 D77 3.12880 0.00000 0.00000 0.00000 0.00000 3.12880 D78 -0.03415 0.00000 0.00000 0.00000 0.00000 -0.03414 D79 -0.01226 0.00000 0.00000 0.00000 0.00000 -0.01226 D80 3.10798 0.00000 0.00000 0.00000 0.00000 3.10798 D81 -3.13203 -0.00000 0.00000 -0.00000 -0.00000 -3.13203 D82 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D83 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D84 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13885 D85 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D86 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D87 -3.11392 -0.00000 0.00000 -0.00000 -0.00000 -3.11392 D88 0.01756 -0.00000 0.00000 -0.00000 -0.00000 0.01756 D89 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D90 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D91 0.00968 -0.00000 0.00000 -0.00000 -0.00000 0.00968 D92 -3.12903 -0.00000 0.00000 -0.00000 -0.00000 -3.12903 D93 3.13878 0.00000 0.00000 0.00000 0.00000 3.13879 D94 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D95 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D96 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D97 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13943 0.00000 0.00000 0.00000 0.00000 3.13944 D100 0.00418 0.00000 0.00000 0.00000 0.00000 0.00419 D101 -3.10811 -0.00001 0.00000 -0.00001 -0.00001 -3.10812 D102 0.02116 -0.00001 0.00000 -0.00001 -0.00001 0.02115 D103 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D104 3.12817 -0.00000 0.00000 -0.00000 -0.00000 3.12817 D105 -0.02630 0.00001 0.00000 0.00001 0.00001 -0.02629 D106 3.10549 0.00001 0.00000 0.00001 0.00001 3.10550 D107 -3.13266 0.00000 0.00000 0.00000 0.00000 -3.13266 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D110 0.00238 -0.00000 0.00000 -0.00000 -0.00000 0.00238 D111 0.01285 0.00000 0.00000 0.00000 0.00000 0.01286 D112 -3.12681 -0.00000 0.00000 -0.00000 -0.00000 -3.12681 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D115 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D116 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D117 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D118 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D119 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13357 -0.00000 0.00000 -0.00000 -0.00000 3.13357 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D124 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032638 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.387635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012685 7.923582 6.658841 2 9 0 -2.050960 10.792262 2.834408 3 9 0 2.376250 9.528893 -0.065139 4 8 0 1.080274 8.396979 4.427329 5 7 0 1.116727 11.146729 5.106547 6 7 0 2.111525 10.852613 5.987377 7 7 0 2.784947 12.454960 4.521758 8 7 0 -0.512325 7.354908 6.481432 9 7 0 3.797396 4.318570 12.037618 10 6 0 3.081421 11.665276 5.594472 11 6 0 1.544751 12.094888 4.239483 12 6 0 -0.120879 10.396270 5.121257 13 6 0 -0.070201 9.166362 4.161365 14 6 0 -1.365410 8.292621 4.345473 15 6 0 -1.340426 7.063936 3.416419 16 6 0 -1.496247 7.844100 5.778938 17 6 0 -2.218138 7.248249 8.039221 18 6 0 -0.891453 7.016979 7.770019 19 6 0 3.001278 4.783786 11.311395 20 6 0 0.107512 6.452957 8.692999 21 6 0 -0.129590 6.387925 10.076942 22 6 0 0.812389 5.840577 10.936710 23 6 0 2.026252 5.349165 10.426560 24 6 0 2.277748 5.419220 9.046684 25 6 0 1.327234 5.965336 8.193845 26 6 0 0.043939 9.657274 2.718654 27 6 0 1.171453 9.351915 1.950614 28 6 0 1.279101 9.838769 0.653567 29 6 0 0.299035 10.634227 0.072274 30 6 0 -0.830711 10.947288 0.827628 31 6 0 -0.935243 10.457189 2.121492 32 1 0 4.034949 11.694906 6.103146 33 1 0 0.926380 12.478174 3.440257 34 1 0 0.968728 8.014374 5.317367 35 1 0 -2.229574 8.913613 4.097429 36 1 0 -2.764348 7.040930 8.947311 37 1 0 -1.050143 6.786164 10.490677 38 1 0 0.622049 5.797654 12.003572 39 1 0 3.215553 5.043508 8.652147 40 1 0 1.519865 6.013680 7.128677 41 1 0 1.961360 8.746684 2.374022 42 1 0 0.425190 10.995371 -0.941605 43 1 0 -1.629832 11.563270 0.431436 44 1 0 -0.947144 11.054536 4.848272 45 1 0 -0.262935 10.057523 6.147749 46 1 0 -0.443710 6.472634 3.611386 47 1 0 -2.221775 6.438620 3.582121 48 1 0 -1.328936 7.377562 2.369809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876529 0.000000 3 F 8.765246 5.440924 0.000000 4 O 4.685730 4.251989 4.810723 0.000000 5 N 5.463546 3.914398 5.563284 2.832629 0.000000 6 N 5.940338 5.222178 6.201231 3.086643 1.360878 7 N 7.662444 5.384953 5.456054 4.402504 2.199183 8 N 2.570344 5.242479 7.478480 2.800289 4.349945 9 N 9.397050 12.681129 13.253069 9.051666 10.092050 10 C 7.229889 5.892491 6.090368 4.006068 2.089734 11 C 6.635007 4.074336 5.079910 3.731696 1.354257 12 C 4.103766 3.018561 5.821228 2.433407 1.447436 13 C 4.054639 2.885789 4.896926 1.409355 2.494799 14 C 2.863804 3.000250 5.914549 2.449278 3.858259 15 C 3.748165 3.839793 5.657821 2.942572 5.056019 16 C 1.755030 4.203526 7.210270 2.961585 4.264633 17 C 1.729979 6.299052 9.591161 5.024427 5.909318 18 C 2.560522 6.321194 8.853096 4.118942 5.308645 19 C 8.226319 11.553623 12.342294 8.008481 9.085081 20 C 4.004518 7.603399 9.555812 4.787633 5.992716 21 C 4.727990 8.691614 10.909020 6.117041 6.993164 22 C 6.104938 9.917926 11.708544 6.998499 7.889148 23 C 6.798104 10.192730 11.299043 6.795205 7.920954 24 C 6.321575 9.284378 9.996221 5.624894 7.048191 25 C 5.002585 7.964608 9.055948 4.490046 6.035109 26 C 5.279556 2.385414 3.633959 2.362606 3.011874 27 C 6.458680 3.638632 2.355019 2.656000 3.631015 28 C 7.625660 4.093229 1.347700 4.044697 4.643938 29 C 7.854805 3.629991 2.357003 4.958036 5.125933 30 C 6.921478 2.353764 3.618490 4.807680 4.705469 31 C 5.596648 1.365777 4.075423 3.691024 3.687357 32 H 8.012542 6.966901 6.744674 4.734426 3.132048 33 H 6.827872 3.474753 4.805016 4.201684 2.141379 34 H 4.202314 4.795859 5.765956 0.975190 3.142928 35 H 2.855566 2.270781 6.238522 3.366131 4.147632 36 H 2.465327 7.207566 10.669581 6.086889 6.831675 37 H 4.452893 8.698788 11.431884 6.625525 7.259387 38 H 6.804191 10.777971 12.753554 8.022837 8.742211 39 H 7.145561 9.727817 9.839420 5.801230 7.363807 40 H 4.940898 7.350264 8.052397 3.629137 5.531701 41 H 6.616517 4.527147 2.594897 2.261565 3.733673 42 H 8.889412 4.520049 2.593335 6.000519 6.089440 43 H 7.344398 2.558530 4.520395 5.773841 5.438176 44 H 4.165032 2.311460 6.124879 3.369010 2.082011 45 H 3.517961 3.836027 6.770873 2.742528 2.043021 46 H 4.241681 4.673985 5.550651 2.586773 5.149527 47 H 3.506687 4.420684 6.632807 3.931040 5.969569 48 H 4.639929 3.520987 4.928042 3.328196 5.260952 6 7 8 9 10 6 N 0.000000 7 N 2.273555 0.000000 8 N 4.400297 6.381446 0.000000 9 N 9.063183 11.122682 7.659259 0.000000 10 C 1.324951 1.364629 5.681636 9.798002 0.000000 11 C 2.218020 1.321899 5.632522 11.240838 2.093303 12 C 2.437630 3.611292 3.354577 10.006366 3.476929 13 C 3.307218 4.369970 2.976499 10.024707 4.269789 14 C 4.619360 5.880613 2.483824 10.080513 5.719188 15 C 5.734097 6.877763 3.188215 10.404774 6.743069 16 C 4.702193 6.416320 1.304189 8.923177 5.965775 17 C 5.995622 8.032014 2.312549 7.794668 7.319308 18 C 5.187271 7.323849 1.385061 6.890509 6.490255 19 C 8.122037 10.246603 6.502662 1.173725 8.946761 20 C 5.540166 7.784084 2.467538 5.418240 6.753761 21 C 6.456050 8.727171 3.742891 4.852597 7.632403 22 C 7.162692 9.422986 4.888514 3.526864 8.222843 23 C 7.071178 9.270094 5.102099 2.606643 8.022202 24 C 6.237688 8.380564 4.255810 3.530785 7.181705 25 C 5.419325 7.597656 2.871801 4.856761 6.505631 26 C 4.048247 4.311770 4.446214 11.376876 4.639903 27 C 4.408093 4.340856 5.229862 11.574877 4.719885 28 C 5.492754 4.906622 6.583523 12.900040 5.567498 29 C 6.190417 5.412276 7.244967 13.974817 6.268923 30 C 5.940432 5.384483 6.706121 13.821113 6.208308 31 C 4.938039 4.857178 5.367689 12.586106 5.445609 32 H 2.102955 2.154292 6.297331 9.470202 1.081130 33 H 3.245742 2.150454 6.129150 12.195757 3.153672 34 H 3.132172 4.863173 1.995861 8.174479 4.227215 35 H 5.116324 6.153586 3.325955 10.976584 6.165992 36 H 6.860341 8.927033 3.354214 7.747111 8.173074 37 H 6.841919 9.081363 4.084944 5.655147 8.052850 38 H 7.997859 10.245750 5.848579 3.503096 9.030730 39 H 6.485798 8.495597 4.894042 3.510767 7.294874 40 H 5.006785 7.063041 2.519447 5.670824 6.060758 41 H 4.184952 4.363757 4.992692 10.787229 4.488208 42 H 7.132664 6.127576 8.320660 14.980376 7.086934 43 H 6.735820 6.084088 7.453964 14.718830 6.990226 44 H 3.270136 3.999538 4.067373 10.934834 4.142361 45 H 2.509172 4.204894 2.734533 9.171283 3.751760 46 H 5.599890 6.858661 3.003377 9.676174 6.581999 47 H 6.636722 7.883307 3.488238 10.593416 7.713066 48 H 6.082726 6.880036 4.191993 11.362360 6.945084 11 12 13 14 15 11 C 0.000000 12 C 2.537154 0.000000 13 C 3.345211 1.560972 0.000000 14 C 4.789311 2.564378 1.573176 0.000000 15 C 5.857658 3.936777 2.566828 1.540595 0.000000 16 C 5.448559 2.972836 2.529531 1.507684 2.492876 17 C 7.217150 4.777347 4.830171 3.932128 4.708996 18 C 6.647176 4.362263 4.279800 3.685026 4.376941 19 C 10.275486 8.919957 8.931062 8.938901 9.294090 20 C 7.330133 5.325338 5.284871 4.945184 5.505644 21 C 8.333593 6.373830 6.535846 6.164808 6.803358 22 C 9.192693 7.446127 7.599020 7.362047 7.917449 23 C 9.166054 7.630837 7.630123 7.559559 7.963481 24 C 8.258996 6.777419 6.589407 6.605333 6.891746 25 C 7.297650 5.583099 5.334818 5.241808 5.580961 26 C 3.241499 2.519084 1.528215 2.548546 3.021382 27 C 3.591959 3.579634 2.542353 3.645975 3.700401 28 C 4.244931 4.714977 3.818036 4.797310 4.711154 29 C 4.588133 5.072000 4.360233 5.149149 5.159275 30 C 4.312836 4.386654 3.855370 4.439414 4.694899 31 C 3.649426 3.108937 2.564296 3.133128 3.654473 32 H 3.135970 4.463347 5.197721 6.620335 7.586767 33 H 1.080765 2.873472 3.532885 4.857013 5.869664 34 H 4.259604 2.626619 1.934629 2.543659 3.138332 35 H 4.938240 2.773642 2.175054 1.092674 2.162329 36 H 8.140913 5.734538 5.889071 4.969976 5.711291 37 H 8.601945 6.536594 6.832702 6.335009 7.085658 38 H 10.039304 8.310563 8.563154 8.295862 8.899100 39 H 8.484406 7.228486 6.925404 7.077387 7.228549 40 H 6.732692 5.092039 4.612228 4.611356 4.802620 41 H 3.855382 3.821538 2.738242 3.893610 3.849679 42 H 5.413504 6.116814 5.443436 6.201960 6.129107 43 H 4.986163 5.062930 4.699999 5.107519 5.407207 44 H 2.768122 1.091123 2.192276 2.838296 4.257906 45 H 3.325667 1.090236 2.185643 2.752913 4.193175 46 H 5.996517 4.216497 2.774554 2.168126 1.091673 47 H 6.827313 4.737689 3.522125 2.180226 1.093276 48 H 5.831545 4.259397 2.827347 2.177593 1.092651 16 17 18 19 20 16 C 0.000000 17 C 2.446435 0.000000 18 C 2.239266 1.373335 0.000000 19 C 7.758951 6.634984 5.716804 0.000000 20 C 3.605423 2.543337 1.472394 4.244527 0.000000 21 C 4.739307 3.042121 2.509589 3.728199 1.405611 22 C 5.995541 4.422791 3.783508 2.459355 2.430247 23 C 6.342956 5.226926 4.283902 1.432920 2.811610 24 C 5.549887 4.957149 3.771809 2.460932 2.429739 25 C 4.163361 3.773518 2.491616 3.730630 1.405222 26 C 3.876224 6.263292 5.776021 10.311738 6.779712 27 C 4.903692 7.279140 6.600984 10.575456 7.415908 28 C 6.160413 8.572593 7.957242 11.920908 8.801637 29 C 6.601050 9.015168 8.588192 12.955601 9.583142 30 C 5.881173 8.222829 7.977959 12.750775 9.107324 31 C 4.529886 6.852928 6.613836 11.495130 7.765689 32 H 6.747440 7.913422 6.995063 8.715383 7.043446 33 H 5.728280 7.641373 7.202501 11.201054 8.035241 34 H 2.513592 4.260464 3.235827 7.106077 3.817671 35 H 2.123464 4.279169 4.344619 9.821333 5.712799 36 H 3.505959 1.079793 2.212312 6.627672 2.942442 37 H 4.849610 2.754519 2.735038 4.593159 2.163986 38 H 6.886304 5.087924 4.658370 2.677269 3.413805 39 H 6.188675 5.895893 4.641146 2.680479 3.412936 40 H 3.777454 4.040534 2.689309 4.604601 2.152861 41 H 4.935905 7.197777 6.344069 9.831715 6.973336 42 H 7.667342 10.083815 9.667138 13.976982 10.656456 43 H 6.515048 8.766065 8.664224 13.630190 9.868490 44 H 3.387411 5.126929 4.984133 9.832817 6.088412 45 H 2.560532 3.910564 3.503100 8.070355 4.428141 46 H 2.772550 4.832793 4.217939 8.602923 5.111460 47 H 2.706985 4.530038 4.432014 9.474198 5.616659 48 H 3.444969 5.740176 5.429888 10.267929 6.549886 21 22 23 24 25 21 C 0.000000 22 C 1.387846 0.000000 23 C 2.418452 1.405418 0.000000 24 C 2.791970 2.428377 1.404356 0.000000 25 C 2.418051 2.793553 2.419361 1.388904 0.000000 26 C 8.053767 9.093632 9.049928 7.936938 6.727182 27 C 8.747294 9.654447 9.412457 8.188052 7.104303 28 C 10.133742 11.042934 10.780825 9.538036 8.477122 29 C 10.876956 11.886067 11.752719 10.566534 9.424206 30 C 10.335820 11.444292 11.473479 10.381471 9.150832 31 C 8.972021 10.103237 10.190021 9.146733 7.884733 32 H 7.829335 8.247509 7.936952 7.150973 6.673134 33 H 9.069278 10.013366 10.041958 9.115210 8.073063 34 H 5.148320 6.027176 5.858801 4.728231 3.549818 35 H 6.822288 8.091530 8.418744 7.551283 6.174451 36 H 2.940142 4.265162 5.291511 5.297410 4.297168 37 H 1.084984 2.135909 3.396069 3.876662 3.406041 38 H 2.150648 1.084559 2.158679 3.409947 3.878070 39 H 3.876529 3.410240 2.157870 1.084572 2.150711 40 H 3.398974 3.877061 3.402064 2.146281 1.083525 41 H 8.322908 9.115110 8.740179 7.463012 6.481385 42 H 11.955949 12.954389 12.793679 11.588415 10.467635 43 H 11.048562 12.209605 12.324146 11.280117 10.016791 44 H 7.055823 8.206729 8.515259 7.731971 6.501200 45 H 5.377945 6.470943 6.761453 6.030983 4.843670 46 H 6.473736 7.459065 7.335495 6.169156 4.938879 47 H 6.823672 7.978332 8.128898 7.151667 5.838447 48 H 7.862423 8.963224 8.960073 7.837342 6.555075 26 27 28 29 30 26 C 0.000000 27 C 1.398005 0.000000 28 C 2.413120 1.389585 0.000000 29 C 2.832461 2.435898 1.389670 0.000000 30 C 2.450536 2.795528 2.389648 1.394594 0.000000 31 C 1.398307 2.385163 2.727740 2.398767 1.387519 32 H 5.615594 5.561721 6.382622 7.173110 7.215585 33 H 3.042514 3.471685 3.854415 3.890631 3.500973 34 H 3.210555 3.628379 5.017547 5.901111 5.656653 35 H 2.760963 4.045728 5.002689 5.055319 4.096859 36 H 7.316277 8.353739 9.641762 10.052979 9.215630 37 H 8.357310 9.189736 10.559948 11.187984 10.523194 38 H 10.071772 10.676918 12.065859 12.878379 12.390762 39 H 8.157961 8.225039 9.524792 10.647837 10.604243 40 H 5.907829 6.170700 7.524382 8.522482 8.340798 41 H 2.150453 1.081449 2.148975 3.409426 3.876809 42 H 3.915782 3.409221 2.147432 1.083647 2.170203 43 H 3.415508 3.878814 3.388973 2.170864 1.083973 44 H 2.733104 3.972883 4.902021 4.953764 4.023760 45 H 3.465987 4.491246 5.710671 6.128604 5.423812 46 H 3.343158 3.695561 4.800795 5.513242 5.284090 47 H 4.029736 4.760578 5.691535 6.023008 5.463550 48 H 2.683946 3.213369 3.975536 4.305210 3.920395 31 32 33 34 35 31 C 0.000000 32 H 6.487551 0.000000 33 H 3.047813 4.167455 0.000000 34 H 4.450401 4.854429 4.842607 0.000000 35 H 2.821745 7.141620 4.806040 3.539211 0.000000 36 H 7.849092 8.716605 8.573957 5.297164 5.226307 37 H 9.139632 8.318914 9.274376 5.687484 6.840374 38 H 11.035938 9.013351 10.865189 7.052615 8.963708 39 H 9.443861 7.170071 9.363673 4.999503 8.085331 40 H 7.130514 6.297118 7.466348 2.754519 5.626399 41 H 3.373412 5.186342 4.016473 3.191375 4.534526 42 H 3.394552 7.946586 4.653022 6.953884 6.064103 43 H 2.135921 8.017192 4.052688 6.574154 4.562880 44 H 2.791468 5.177454 2.742143 3.623976 2.606136 45 H 4.101521 4.599436 3.821588 2.526062 3.062681 46 H 4.282297 7.317061 6.162219 2.698576 3.063320 47 H 4.465142 8.551649 6.812284 3.958963 2.528081 48 H 3.114604 7.832530 5.678781 3.791159 2.480982 36 37 38 39 40 36 H 0.000000 37 H 2.320643 0.000000 38 H 4.728018 2.462159 0.000000 39 H 6.311579 4.961169 4.304306 0.000000 40 H 4.766251 4.301710 4.961587 2.477409 0.000000 41 H 8.273454 8.876535 10.159664 7.396038 5.501907 42 H 11.117617 12.271556 13.951080 11.629741 9.546990 43 H 9.708698 11.151014 13.123553 11.557039 9.250491 44 H 6.017755 7.075757 9.016401 8.241964 6.057772 45 H 4.816062 5.493861 7.295228 6.596381 4.526948 46 H 5.846401 6.913082 8.486473 6.390765 4.054331 47 H 5.426087 7.015814 8.911734 7.564128 5.172862 48 H 6.740716 8.147145 9.955493 8.097404 5.711625 41 42 43 44 45 41 H 0.000000 42 H 4.290664 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.461781 5.950586 4.498146 0.000000 45 H 4.572396 7.184150 6.067282 1.775054 0.000000 46 H 3.533658 6.476100 6.118296 4.772542 4.395139 47 H 4.928010 6.945106 6.044770 4.953231 4.849326 48 H 3.563785 5.208740 4.622552 4.450695 4.753039 46 47 48 46 H 0.000000 47 H 1.778631 0.000000 48 H 1.773142 1.774394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319432 0.0727109 0.0650500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0031156718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9444857962 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000513 -0.000243 0.000372 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157162 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001286 -0.000014162 0.000009101 2 9 -0.000000130 0.000001061 0.000002496 3 9 -0.000001905 0.000001519 0.000002605 4 8 0.000003566 0.000012925 0.000031301 5 7 -0.000022172 0.000030999 0.000007233 6 7 0.000009626 -0.000016347 -0.000013523 7 7 -0.000002769 -0.000002846 -0.000001693 8 7 0.000000902 -0.000011545 -0.000005001 9 7 -0.015868889 0.009271379 -0.014472947 10 6 0.000000974 -0.000001609 0.000000246 11 6 -0.000000366 0.000004022 -0.000000682 12 6 0.000006665 -0.000005213 -0.000010729 13 6 0.000004655 -0.000019396 0.000000025 14 6 -0.000012036 0.000003849 -0.000007525 15 6 -0.000004100 -0.000002035 0.000000020 16 6 0.000009168 0.000007762 0.000003701 17 6 -0.000013531 0.000004915 0.000002164 18 6 0.000021716 -0.000007011 0.000003321 19 6 0.015523975 -0.009069012 0.014160012 20 6 -0.000043746 0.000025914 -0.000040778 21 6 0.000029320 -0.000038192 0.000072131 22 6 -0.000235738 0.000098484 0.000091422 23 6 0.000445949 -0.000262887 0.000410142 24 6 0.000042320 0.000014746 -0.000268966 25 6 0.000078252 -0.000017382 0.000026379 26 6 0.000020716 0.000010189 0.000003875 27 6 -0.000004248 -0.000010168 -0.000003092 28 6 0.000002630 -0.000001820 -0.000002171 29 6 0.000002544 0.000005268 0.000002407 30 6 -0.000001925 -0.000004638 -0.000002102 31 6 0.000002259 0.000001153 -0.000000193 32 1 -0.000000867 0.000000960 0.000000878 33 1 -0.000002495 0.000004893 0.000003916 34 1 -0.000008548 -0.000016567 -0.000015441 35 1 0.000007098 0.000008216 -0.000005126 36 1 -0.000000055 0.000009362 0.000004213 37 1 0.000003343 -0.000008439 0.000005962 38 1 0.000004142 -0.000000477 -0.000010420 39 1 -0.000008568 0.000003554 0.000006602 40 1 0.000005945 -0.000005508 0.000003177 41 1 0.000002434 0.000003669 0.000001046 42 1 -0.000001673 -0.000003706 -0.000001412 43 1 0.000000751 0.000000612 0.000000205 44 1 -0.000013341 -0.000015848 0.000000852 45 1 0.000017713 0.000010138 0.000006312 46 1 0.000003981 0.000003527 -0.000005237 47 1 0.000004016 -0.000004636 0.000003978 48 1 -0.000006271 0.000000326 0.000001317 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868889 RMS 0.002727948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393215 RMS 0.001451279 Search for a local minimum. Step number 173 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312018 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 0.00001 0.00000 0.00002 0.00002 3.31655 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58094 0.00000 0.00000 0.00000 0.00000 2.58095 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66330 R6 1.84284 -0.00001 0.00000 -0.00001 -0.00001 1.84283 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57169 R8 2.55917 0.00000 0.00000 0.00000 0.00000 2.55918 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50379 R11 2.57878 0.00000 0.00000 0.00000 0.00000 2.57878 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49802 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61739 -0.00000 0.00000 -0.00000 -0.00000 2.61738 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94981 0.00000 0.00000 0.00000 0.00000 2.94981 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97287 0.00000 0.00000 0.00001 0.00001 2.97288 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91130 0.00000 0.00000 0.00000 0.00000 2.91130 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59524 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78242 -0.00003 0.00000 -0.00007 -0.00007 2.78236 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65622 0.00007 0.00000 0.00015 0.00015 2.65637 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62265 -0.00007 0.00000 -0.00015 -0.00015 2.62250 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65385 0.00020 0.00000 0.00043 0.00043 2.65428 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R43 2.64185 0.00000 0.00000 0.00000 0.00000 2.64185 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86821 0.00000 0.00000 0.00000 0.00000 1.86821 A3 1.91206 0.00000 0.00000 0.00000 0.00000 1.91206 A4 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A5 2.26497 0.00000 0.00000 0.00000 0.00000 2.26497 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78653 0.00000 0.00000 0.00000 0.00000 1.78653 A8 1.96723 -0.00001 0.00000 -0.00001 -0.00001 1.96722 A9 2.01419 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A13 2.14234 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90938 A17 1.85675 -0.00000 0.00000 -0.00000 -0.00000 1.85675 A18 1.92418 -0.00000 0.00000 -0.00000 -0.00000 1.92418 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.90111 0.00000 0.00000 0.00000 0.00000 1.90111 A21 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91833 A22 1.92495 0.00000 0.00000 0.00001 0.00001 1.92495 A23 1.86769 0.00000 0.00000 0.00000 0.00000 1.86769 A24 1.91656 -0.00000 0.00000 -0.00000 -0.00000 1.91655 A25 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A26 1.92878 -0.00000 0.00000 -0.00001 -0.00001 1.92877 A27 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A28 1.92617 0.00000 0.00000 0.00001 0.00001 1.92618 A29 1.88485 -0.00000 0.00000 -0.00001 -0.00001 1.88485 A30 1.91507 -0.00000 0.00000 -0.00001 -0.00001 1.91506 A31 1.90624 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89423 0.00000 0.00000 0.00000 0.00000 1.89423 A39 1.98101 0.00000 0.00000 0.00000 0.00000 1.98101 A40 2.13908 -0.00000 0.00000 -0.00001 -0.00001 2.13908 A41 2.16306 0.00000 0.00000 0.00001 0.00001 2.16307 A42 1.93158 -0.00001 0.00000 -0.00002 -0.00002 1.93157 A43 2.11024 0.00000 0.00000 0.00000 0.00000 2.11025 A44 2.24105 0.00001 0.00000 0.00001 0.00001 2.24106 A45 1.98855 0.00001 0.00000 0.00002 0.00002 1.98857 A46 2.08397 -0.00000 0.00000 -0.00001 -0.00001 2.08396 A47 2.21061 -0.00000 0.00000 -0.00001 -0.00001 2.21060 A48 2.11820 -0.00002 0.00000 -0.00004 -0.00004 2.11816 A49 2.09342 -0.00002 0.00000 -0.00005 -0.00005 2.09337 A50 2.07156 0.00004 0.00000 0.00009 0.00009 2.07165 A51 2.11029 0.00001 0.00000 0.00003 0.00003 2.11032 A52 2.09623 0.00000 0.00000 0.00000 0.00000 2.09623 A53 2.07647 -0.00002 0.00000 -0.00003 -0.00003 2.07644 A54 2.09353 -0.00004 0.00000 -0.00009 -0.00009 2.09345 A55 2.10120 0.00002 0.00000 0.00005 0.00005 2.10125 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09968 -0.00000 0.00000 -0.00001 -0.00001 2.09967 A59 2.08736 0.00001 0.00000 0.00002 0.00002 2.08738 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09476 A61 2.08863 0.00002 0.00000 0.00004 0.00004 2.08867 A62 2.09971 0.00002 0.00000 0.00005 0.00005 2.09976 A63 2.10871 0.00001 0.00000 0.00003 0.00003 2.10874 A64 2.08062 0.00000 0.00000 0.00000 0.00000 2.08063 A65 2.09383 -0.00001 0.00000 -0.00003 -0.00003 2.09380 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13486 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 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0.00000 0.01296 D29 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D30 0.90197 0.00002 0.00000 0.00003 0.00003 0.90200 D31 3.02259 0.00002 0.00000 0.00004 0.00004 3.02263 D32 -1.14251 0.00001 0.00000 0.00003 0.00003 -1.14248 D33 3.03231 0.00002 0.00000 0.00003 0.00003 3.03234 D34 -1.13025 0.00002 0.00000 0.00004 0.00004 -1.13022 D35 0.98783 0.00001 0.00000 0.00003 0.00003 0.98786 D36 -1.15645 0.00002 0.00000 0.00003 0.00003 -1.15642 D37 0.96417 0.00002 0.00000 0.00004 0.00004 0.96421 D38 3.08225 0.00001 0.00000 0.00003 0.00003 3.08228 D39 -1.01843 0.00000 0.00000 0.00000 0.00000 -1.01843 D40 1.10918 -0.00000 0.00000 -0.00000 -0.00000 1.10918 D41 -3.10797 0.00000 0.00000 0.00000 0.00000 -3.10796 D42 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13508 D43 -1.00748 -0.00000 0.00000 -0.00000 -0.00000 -1.00748 D44 1.05856 0.00000 0.00000 0.00000 0.00000 1.05856 D45 1.04318 0.00000 0.00000 0.00000 0.00000 1.04318 D46 -3.11240 -0.00000 0.00000 -0.00000 -0.00000 -3.11240 D47 -1.04636 0.00000 0.00000 0.00000 0.00000 -1.04636 D48 -0.03510 0.00001 0.00000 0.00001 0.00001 -0.03509 D49 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D50 2.04112 0.00001 0.00000 0.00001 0.00001 2.04113 D51 -1.06404 0.00000 0.00000 0.00000 0.00000 -1.06404 D52 -2.13141 0.00000 0.00000 0.00001 0.00001 -2.13140 D53 1.04661 -0.00000 0.00000 -0.00000 -0.00000 1.04661 D54 0.99853 -0.00000 0.00000 -0.00001 -0.00001 0.99853 D55 3.09748 -0.00000 0.00000 -0.00000 -0.00000 3.09748 D56 -1.08883 -0.00000 0.00000 -0.00001 -0.00001 -1.08884 D57 -1.13554 -0.00001 0.00000 -0.00001 -0.00001 -1.13555 D58 0.96341 -0.00001 0.00000 -0.00001 -0.00001 0.96340 D59 3.06028 -0.00001 0.00000 -0.00001 -0.00001 3.06027 D60 3.07527 -0.00001 0.00000 -0.00001 -0.00001 3.07526 D61 -1.10897 -0.00000 0.00000 -0.00001 -0.00001 -1.10898 D62 0.98790 -0.00000 0.00000 -0.00001 -0.00001 0.98789 D63 2.35426 0.00001 0.00000 0.00001 0.00001 2.35427 D64 -0.79627 0.00000 0.00000 0.00000 0.00000 -0.79626 D65 -1.78782 0.00001 0.00000 0.00002 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0.00000 -0.00000 -0.00000 -3.13886 D85 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D86 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D87 -3.11392 -0.00000 0.00000 -0.00001 -0.00001 -3.11393 D88 0.01756 -0.00000 0.00000 -0.00000 -0.00000 0.01755 D89 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D90 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D91 0.00968 -0.00000 0.00000 -0.00000 -0.00000 0.00967 D92 -3.12903 -0.00000 0.00000 -0.00000 -0.00000 -3.12903 D93 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D94 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D95 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D96 3.13787 0.00000 0.00000 0.00000 0.00000 3.13788 D97 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13944 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D100 0.00419 0.00000 0.00000 0.00000 0.00000 0.00419 D101 -3.10812 -0.00000 0.00000 -0.00001 -0.00001 -3.10813 D102 0.02115 -0.00001 0.00000 -0.00001 -0.00001 0.02114 D103 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D104 3.12817 -0.00000 0.00000 -0.00000 -0.00000 3.12817 D105 -0.02629 0.00000 0.00000 0.00001 0.00001 -0.02628 D106 3.10550 0.00001 0.00000 0.00001 0.00001 3.10551 D107 -3.13266 0.00000 0.00000 0.00000 0.00000 -3.13266 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D110 0.00238 -0.00000 0.00000 -0.00000 -0.00000 0.00238 D111 0.01286 0.00000 0.00000 0.00000 0.00000 0.01286 D112 -3.12681 0.00000 0.00000 0.00000 0.00000 -3.12681 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D115 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D116 3.13796 0.00000 0.00000 0.00001 0.00001 3.13797 D117 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D118 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D119 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13357 0.00000 0.00000 0.00000 0.00000 3.13357 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D124 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032681 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.638989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012142 7.923130 6.659456 2 9 0 -2.050857 10.791901 2.835020 3 9 0 2.376139 9.528784 -0.064959 4 8 0 1.080658 8.396807 4.427642 5 7 0 1.116977 11.146580 5.106837 6 7 0 2.111911 10.852511 5.987532 7 7 0 2.785023 12.454948 4.521868 8 7 0 -0.511751 7.354615 6.481876 9 7 0 3.780102 4.329185 12.021021 10 6 0 3.081696 11.665257 5.594523 11 6 0 1.544820 12.094794 4.239741 12 6 0 -0.120560 10.396019 5.121679 13 6 0 -0.069889 9.166118 4.161777 14 6 0 -1.365035 8.292301 4.345986 15 6 0 -1.340055 7.063619 3.416924 16 6 0 -1.495743 7.843756 5.779455 17 6 0 -2.217487 7.247834 8.039774 18 6 0 -0.890796 7.016651 7.770476 19 6 0 3.001868 4.783881 11.311216 20 6 0 0.108233 6.452689 8.693369 21 6 0 -0.128871 6.387600 10.077386 22 6 0 0.813077 5.840348 10.937120 23 6 0 2.027147 5.348986 10.426801 24 6 0 2.278629 5.419125 9.046696 25 6 0 1.328020 5.965185 8.194052 26 6 0 0.044096 9.657039 2.719057 27 6 0 1.171554 9.351742 1.950910 28 6 0 1.279045 9.838597 0.653850 29 6 0 0.298875 10.633995 0.072651 30 6 0 -0.830816 10.946993 0.828114 31 6 0 -0.935191 10.456894 2.121991 32 1 0 4.035287 11.694944 6.103075 33 1 0 0.926318 12.478059 3.440606 34 1 0 0.969203 8.014171 5.317670 35 1 0 -2.229252 8.913248 4.098011 36 1 0 -2.763630 7.040479 8.947898 37 1 0 -1.049451 6.785749 10.491137 38 1 0 0.622764 5.797376 12.003973 39 1 0 3.216429 5.043520 8.652079 40 1 0 1.520556 6.013608 7.128873 41 1 0 1.961539 8.746561 2.374243 42 1 0 0.424906 10.995139 -0.941243 43 1 0 -1.630013 11.562926 0.431998 44 1 0 -0.946910 11.054218 4.848786 45 1 0 -0.262475 10.057258 6.148186 46 1 0 -0.443286 6.472371 3.611812 47 1 0 -2.221351 6.438247 3.582696 48 1 0 -1.328672 7.377254 2.370317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876497 0.000000 3 F 8.765241 5.440922 0.000000 4 O 4.685763 4.251977 4.810728 0.000000 5 N 5.463596 3.914348 5.563293 2.832645 0.000000 6 N 5.940427 5.222130 6.201187 3.086620 1.360880 7 N 7.662491 5.384878 5.456061 4.402527 2.199180 8 N 2.570349 5.242455 7.478500 2.800322 4.349998 9 N 9.370026 12.655015 13.231699 9.027289 10.068518 10 C 7.229969 5.892428 6.090325 4.006061 2.089733 11 C 6.635036 4.074268 5.079954 3.731737 1.354258 12 C 4.103801 3.018539 5.821239 2.433406 1.447432 13 C 4.054661 2.885773 4.896924 1.409355 2.494798 14 C 2.863807 3.000228 5.914533 2.449287 3.858263 15 C 3.748153 3.839783 5.657794 2.942582 5.056024 16 C 1.755040 4.203500 7.210268 2.961605 4.264665 17 C 1.729964 6.299018 9.591184 5.024479 5.909398 18 C 2.560503 6.321154 8.853119 4.118981 5.308714 19 C 8.225696 11.553018 12.341920 8.007988 9.084662 20 C 4.004464 7.603333 9.555839 4.787653 5.992777 21 C 4.727932 8.691591 10.909137 6.117146 6.993310 22 C 6.104809 9.917864 11.708692 6.998599 7.889275 23 C 6.798053 10.192672 11.299094 6.795216 7.921018 24 C 6.321488 9.284185 9.996052 5.624711 7.048097 25 C 5.002553 7.964498 9.055885 4.489968 6.035089 26 C 5.279562 2.385411 3.633953 2.362607 3.011860 27 C 6.458688 3.638632 2.355015 2.656006 3.631019 28 C 7.625654 4.093231 1.347696 4.044703 4.643940 29 C 7.854783 3.629994 2.357001 4.958039 5.125921 30 C 6.921451 2.353769 3.618488 4.807680 4.705444 31 C 5.596631 1.365779 4.075419 3.691021 3.687325 32 H 8.012639 6.966837 6.744603 4.734408 3.132048 33 H 6.827872 3.474685 4.805121 4.201748 2.141381 34 H 4.202355 4.795841 5.765953 0.975183 3.142972 35 H 2.855565 2.270750 6.238495 3.366136 4.147620 36 H 2.465319 7.207530 10.669605 6.086944 6.831758 37 H 4.452815 8.698746 11.431975 6.625620 7.259541 38 H 6.804060 10.777904 12.753699 8.022936 8.742352 39 H 7.145473 9.727607 9.839229 5.801026 7.363679 40 H 4.940847 7.350119 8.052310 3.629021 5.531628 41 H 6.616540 4.527147 2.594893 2.261577 3.733692 42 H 8.889385 4.520052 2.593334 6.000523 6.089432 43 H 7.344360 2.558535 4.520393 5.773839 5.438144 44 H 4.165023 2.311441 6.124908 3.369010 2.082007 45 H 3.518034 3.836023 6.770874 2.742513 2.043017 46 H 4.241680 4.673973 5.550627 2.586781 5.149539 47 H 3.506662 4.420677 6.632776 3.931050 5.969576 48 H 4.639910 3.520983 4.928009 3.328205 5.260947 6 7 8 9 10 6 N 0.000000 7 N 2.273556 0.000000 8 N 4.400370 6.381516 0.000000 9 N 9.040997 11.102050 7.632520 0.000000 10 C 1.324951 1.364630 5.681715 9.777811 0.000000 11 C 2.218025 1.321896 5.632579 11.218266 2.093305 12 C 2.437625 3.611285 3.354594 9.981110 3.476923 13 C 3.307197 4.369964 2.976516 9.999304 4.269770 14 C 4.619362 5.880608 2.483823 10.054099 5.719187 15 C 5.734090 6.877760 3.188212 10.378999 6.743062 16 C 4.702241 6.416352 1.304183 8.896285 5.965821 17 C 5.995755 8.032111 2.312570 7.767877 7.319441 18 C 5.187385 7.323946 1.385058 6.863446 6.490378 19 C 8.121694 10.246343 6.502055 1.147266 8.946524 20 C 5.540280 7.784197 2.467499 5.391212 6.753901 21 C 6.456271 8.727386 3.742914 4.826475 7.632657 22 C 7.162903 9.423215 4.888495 3.501670 8.223110 23 C 7.071286 9.270238 5.102057 2.579610 8.022360 24 C 6.237625 8.380531 4.255661 3.505567 7.181683 25 C 5.419333 7.597685 2.871728 4.830620 6.505671 26 C 4.048203 4.311740 4.446226 11.352106 4.639855 27 C 4.408049 4.340852 5.229884 11.551525 4.719842 28 C 5.492709 4.906610 6.583540 12.877169 5.567448 29 C 6.190370 5.412240 7.244971 13.951098 6.268865 30 C 5.940384 5.384425 6.706117 13.796272 6.208245 31 C 4.937991 4.857121 5.367684 12.560796 5.445549 32 H 2.102955 2.154294 6.297420 9.452069 1.081130 33 H 3.245746 2.150452 6.129196 12.172582 3.153674 34 H 3.132199 4.863229 1.995899 8.149552 4.227257 35 H 5.116320 6.153555 3.325952 10.949889 6.165976 36 H 6.860485 8.927136 3.354237 7.721116 8.173220 37 H 6.842165 9.081585 4.084961 5.630261 8.053123 38 H 7.998094 10.246001 5.848562 3.482048 9.031026 39 H 6.485687 8.495529 4.893901 3.489667 7.294806 40 H 5.006730 7.063018 2.519361 5.645879 6.060736 41 H 4.184914 4.363778 4.992728 10.764791 4.488178 42 H 7.132620 6.127543 8.320663 14.957025 7.086878 43 H 6.735773 6.084018 7.453952 14.693597 6.990160 44 H 3.270140 3.999531 4.067358 10.909247 4.142362 45 H 2.509173 4.204887 2.734550 9.145679 3.751758 46 H 5.599884 6.858674 3.003383 9.651169 6.581998 47 H 6.636725 7.883306 3.488224 10.567446 7.713066 48 H 6.082702 6.880017 4.191991 11.336948 6.945057 11 12 13 14 15 11 C 0.000000 12 C 2.537153 0.000000 13 C 3.345221 1.560973 0.000000 14 C 4.789311 2.564381 1.573180 0.000000 15 C 5.857665 3.936781 2.566832 1.540596 0.000000 16 C 5.448584 2.972851 2.529543 1.507684 2.492871 17 C 7.217217 4.777389 4.830202 3.932131 4.708987 18 C 6.647245 4.362284 4.279815 3.685013 4.376923 19 C 10.275126 8.919418 8.930520 8.938305 9.293511 20 C 7.330206 5.325332 5.284860 4.945142 5.505601 21 C 8.333751 6.373893 6.535907 6.164814 6.803361 22 C 9.192847 7.446152 7.599057 7.362018 7.917431 23 C 9.166148 7.630826 7.630111 7.559518 7.963441 24 C 8.258925 6.777266 6.589229 6.605158 6.891558 25 C 7.297650 5.583024 5.334733 5.241720 5.580872 26 C 3.241497 2.519087 1.528213 2.548541 3.021377 27 C 3.591992 3.579645 2.542355 3.645969 3.700389 28 C 4.244958 4.714988 3.818036 4.797297 4.711132 29 C 4.588132 5.072006 4.360229 5.149128 5.159247 30 C 4.312805 4.386654 3.855364 4.439392 4.694875 31 C 3.649388 3.108932 2.564288 3.133111 3.654460 32 H 3.135972 4.463341 5.197698 6.620334 7.586756 33 H 1.080765 2.873474 3.532912 4.857014 5.869682 34 H 4.259665 2.626632 1.934627 2.543658 3.138320 35 H 4.938212 2.773641 2.175054 1.092674 2.162331 36 H 8.140982 5.734581 5.889104 4.969982 5.711285 37 H 8.602102 6.536663 6.832752 6.334996 7.085630 38 H 10.039471 8.310597 8.563191 8.295828 8.899070 39 H 8.484307 7.228309 6.925208 7.077205 7.228360 40 H 6.732644 5.091917 4.612103 4.611241 4.802518 41 H 3.855438 3.821552 2.738249 3.893613 3.849675 42 H 5.413506 6.116822 5.443432 6.201936 6.129074 43 H 4.986116 5.062927 4.699991 5.107494 5.407182 44 H 2.768114 1.091123 2.192275 2.838278 4.257895 45 H 3.325663 1.090236 2.185644 2.752933 4.193190 46 H 5.996540 4.216499 2.774556 2.168127 1.091673 47 H 6.827318 4.737694 3.522131 2.180230 1.093277 48 H 5.831542 4.259398 2.827348 2.177590 1.092649 16 17 18 19 20 16 C 0.000000 17 C 2.446441 0.000000 18 C 2.239247 1.373344 0.000000 19 C 7.758332 6.634385 5.716199 0.000000 20 C 3.605370 2.543308 1.472359 4.243957 0.000000 21 C 4.739297 3.042069 2.509595 3.727704 1.405688 22 C 5.995482 4.422663 3.783452 2.459040 2.430265 23 C 6.342905 5.226896 4.283872 1.432346 2.811615 24 C 5.549737 4.957129 3.771748 2.460622 2.429756 25 C 4.163285 3.773541 2.491615 3.730142 1.405296 26 C 3.876227 6.263310 5.776029 10.311221 6.779703 27 C 4.903698 7.279168 6.601007 10.575005 7.415922 28 C 6.160411 8.572610 7.957258 11.920475 8.801649 29 C 6.601038 9.015165 8.588191 12.955129 9.583133 30 C 5.881155 8.222814 7.977943 12.750249 9.107294 31 C 4.529874 6.852919 6.613821 11.494580 7.765655 32 H 6.747494 7.913581 6.995209 8.715244 7.043622 33 H 5.728295 7.641407 7.202546 11.200660 8.035288 34 H 2.513612 4.260530 3.235878 7.105568 3.817700 35 H 2.123465 4.279163 4.344600 9.820724 5.712749 36 H 3.505969 1.079796 2.212328 6.627102 2.942428 37 H 4.849587 2.754453 2.735046 4.592733 2.164054 38 H 6.886245 5.087802 4.658325 2.677167 3.413837 39 H 6.188525 5.895876 4.641095 2.680384 3.412967 40 H 3.777357 4.040547 2.689306 4.604184 2.152927 41 H 4.935922 7.197825 6.344111 9.831308 6.973374 42 H 7.667326 10.083809 9.667135 13.976524 10.656448 43 H 6.515025 8.766036 8.664197 13.629642 9.868447 44 H 3.387393 5.126921 4.984112 9.832242 6.088366 45 H 2.560567 3.910631 3.503128 8.069778 4.428125 46 H 2.772551 4.832802 4.217937 8.602378 5.111436 47 H 2.706975 4.530010 4.431979 9.473594 5.616596 48 H 3.444961 5.740163 5.429870 10.267367 6.549847 21 22 23 24 25 21 C 0.000000 22 C 1.387766 0.000000 23 C 2.418516 1.405641 0.000000 24 C 2.792190 2.428781 1.404583 0.000000 25 C 2.418246 2.793774 2.419431 1.388827 0.000000 26 C 8.053828 9.093681 9.049924 7.936754 6.727096 27 C 8.747391 9.654552 9.412482 8.187873 7.104229 28 C 10.133836 11.043041 10.780855 9.537859 8.477049 29 C 10.877020 11.886133 11.752730 10.566352 9.424123 30 C 10.335851 11.444309 11.473466 10.381284 9.150739 31 C 8.972046 10.103239 10.189997 9.146545 7.884637 32 H 7.829639 8.247844 7.937154 7.150990 6.673202 33 H 9.069397 10.013479 10.042033 9.115127 8.073051 34 H 5.148436 6.027280 5.858812 4.728054 3.549742 35 H 6.822274 8.091471 8.418698 7.551117 6.174368 36 H 2.940059 4.264991 5.291488 5.297446 4.297225 37 H 1.084979 2.135813 3.396157 3.876879 3.406214 38 H 2.150595 1.084546 2.158892 3.410345 3.878278 39 H 3.876736 3.410638 2.158087 1.084559 2.150660 40 H 3.399148 3.877279 3.402159 2.146190 1.083523 41 H 8.323036 9.115257 8.740224 7.462842 6.481326 42 H 11.956014 12.954461 12.793696 11.588233 10.467554 43 H 11.048571 12.209593 12.324120 11.279928 10.016693 44 H 7.055832 8.206693 8.515218 7.731806 6.501105 45 H 5.377997 6.470938 6.761415 6.030825 4.843584 46 H 6.473769 7.459091 7.335469 6.168964 4.938794 47 H 6.823638 7.978270 8.128838 7.151485 5.838359 48 H 7.862432 8.963218 8.960040 7.837150 6.554986 26 27 28 29 30 26 C 0.000000 27 C 1.398005 0.000000 28 C 2.413118 1.389585 0.000000 29 C 2.832458 2.435898 1.389671 0.000000 30 C 2.450534 2.795529 2.389649 1.394594 0.000000 31 C 1.398305 2.385163 2.727740 2.398765 1.387519 32 H 5.615536 5.561658 6.382550 7.173033 7.215511 33 H 3.042549 3.471771 3.854502 3.890679 3.500971 34 H 3.210549 3.628376 5.017544 5.901105 5.656644 35 H 2.760951 4.045714 5.002665 5.055286 4.096824 36 H 7.316295 8.353769 9.641780 10.052975 9.215612 37 H 8.357355 9.189813 10.560018 11.188022 10.523201 38 H 10.071818 10.677021 12.065963 12.878441 12.390774 39 H 8.157757 8.224837 9.524593 10.647634 10.604037 40 H 5.907707 6.170595 7.524280 8.522368 8.340671 41 H 2.150455 1.081448 2.148974 3.409426 3.876811 42 H 3.915779 3.409221 2.147433 1.083647 2.170203 43 H 3.415506 3.878815 3.388974 2.170864 1.083973 44 H 2.733121 3.972909 4.902050 4.953790 4.023777 45 H 3.465990 4.491249 5.710676 6.128611 5.423818 46 H 3.343151 3.695549 4.800775 5.513218 5.284070 47 H 4.029732 4.760565 5.691510 6.022977 5.463524 48 H 2.683940 3.213353 3.975507 4.305176 3.920369 31 32 33 34 35 31 C 0.000000 32 H 6.487484 0.000000 33 H 3.047798 4.167457 0.000000 34 H 4.450390 4.854464 4.842675 0.000000 35 H 2.821718 7.141608 4.806005 3.539212 0.000000 36 H 7.849082 8.716784 8.573987 5.297233 5.226302 37 H 9.139637 8.319245 9.274483 5.687596 6.840339 38 H 11.035937 9.013724 10.865309 7.052720 8.963643 39 H 9.443654 7.170034 9.363569 4.999307 8.085157 40 H 7.130382 6.297120 7.466295 2.754397 5.626286 41 H 3.373413 5.186288 4.016578 3.191377 4.534522 42 H 3.394550 7.946509 4.653071 6.953878 6.064067 43 H 2.135921 8.017117 4.052656 6.574144 4.562842 44 H 2.791478 5.177457 2.742131 3.623979 2.606111 45 H 4.101525 4.599436 3.821583 2.526062 3.062709 46 H 4.282284 7.317054 6.162257 2.698560 3.063322 47 H 4.465130 8.551648 6.812293 3.958953 2.528090 48 H 3.114591 7.832495 5.678795 3.791145 2.480977 36 37 38 39 40 36 H 0.000000 37 H 2.320535 0.000000 38 H 4.727850 2.462084 0.000000 39 H 6.311613 4.961373 4.304717 0.000000 40 H 4.766295 4.301855 4.961793 2.477339 0.000000 41 H 8.273505 8.876644 10.159809 7.395842 5.501819 42 H 11.117608 12.271593 13.951148 11.629540 9.546878 43 H 9.708664 11.150997 13.123535 11.556832 9.250359 44 H 6.017747 7.075766 9.016372 8.241778 6.057634 45 H 4.816131 5.493935 7.295237 6.596197 4.526815 46 H 5.846414 6.913085 8.486486 6.390572 4.054239 47 H 5.426062 7.015744 8.911656 7.563951 5.172771 48 H 6.740704 8.147119 9.955473 8.097208 5.711522 41 42 43 44 45 41 H 0.000000 42 H 4.290664 0.000000 43 H 4.960189 2.535915 0.000000 44 H 4.461808 5.950614 4.498158 0.000000 45 H 4.572397 7.184158 6.067289 1.775055 0.000000 46 H 3.533653 6.476071 6.118274 4.772532 4.395145 47 H 4.928006 6.945067 6.044742 4.953218 4.849348 48 H 3.563777 5.208700 4.622525 4.450687 4.753051 46 47 48 46 H 0.000000 47 H 1.778631 0.000000 48 H 1.773141 1.774393 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320845 0.0727630 0.0651008 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8743011492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8156570389 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000561 0.000230 -0.000349 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120167 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002865 0.000001483 -0.000023347 2 9 0.000002610 0.000002915 -0.000002644 3 9 0.000005606 -0.000000186 -0.000003153 4 8 0.000007944 0.000021885 0.000017877 5 7 -0.000015135 0.000033072 0.000007440 6 7 0.000008138 -0.000011621 -0.000017941 7 7 0.000005487 0.000001371 -0.000001310 8 7 -0.000007135 -0.000000670 0.000000364 9 7 0.027139103 -0.015852390 0.024749685 10 6 -0.000001613 -0.000000868 -0.000002110 11 6 -0.000003828 -0.000001734 0.000003816 12 6 0.000000228 -0.000009232 -0.000008613 13 6 0.000000060 -0.000027978 0.000002412 14 6 -0.000010921 -0.000000138 -0.000004690 15 6 -0.000002400 0.000003675 -0.000002742 16 6 -0.000022267 0.000016636 0.000002095 17 6 0.000025115 -0.000006749 -0.000005253 18 6 -0.000036737 0.000007465 -0.000006505 19 6 -0.026549090 0.015511293 -0.024212387 20 6 0.000076702 -0.000038467 0.000069741 21 6 -0.000063153 0.000035714 -0.000128615 22 6 0.000402922 -0.000165041 -0.000155752 23 6 -0.000764733 0.000444949 -0.000701459 24 6 -0.000074808 -0.000030323 0.000459904 25 6 -0.000114968 0.000074007 -0.000039006 26 6 0.000023693 0.000010464 0.000006881 27 6 -0.000005607 -0.000008043 -0.000004387 28 6 -0.000005548 0.000000260 0.000002743 29 6 0.000004110 0.000004502 0.000001656 30 6 -0.000002798 -0.000004138 -0.000001671 31 6 -0.000000268 0.000001370 0.000001625 32 1 -0.000000543 0.000001020 0.000000826 33 1 -0.000002590 0.000004181 0.000004094 34 1 -0.000016547 -0.000025781 -0.000000123 35 1 0.000007621 0.000006667 -0.000005228 36 1 0.000004221 0.000007999 0.000000121 37 1 -0.000011778 0.000001724 -0.000010767 38 1 -0.000008302 0.000000830 0.000017801 39 1 0.000015285 -0.000003996 -0.000010551 40 1 -0.000011959 0.000002721 -0.000005526 41 1 0.000001497 0.000003192 0.000002549 42 1 -0.000001558 -0.000003487 -0.000001749 43 1 0.000000548 0.000000663 0.000000027 44 1 -0.000012533 -0.000015350 0.000001372 45 1 0.000016472 0.000007338 0.000004000 46 1 0.000003922 0.000003263 -0.000004219 47 1 0.000004375 -0.000003126 0.000005738 48 1 -0.000005971 -0.000001341 -0.000003018 ------------------------------------------------------------------- Cartesian Forces: Max 0.027139103 RMS 0.004665061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004780 RMS 0.002481826 Search for a local minimum. Step number 174 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312012 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31655 -0.00002 0.00000 -0.00002 -0.00002 3.31652 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58095 -0.00000 0.00000 -0.00000 -0.00000 2.58095 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66330 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00001 0.00000 0.00001 0.00001 1.84284 R7 2.57169 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55918 -0.00000 0.00000 -0.00000 -0.00000 2.55918 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50379 0.00000 0.00000 0.00000 0.00000 2.50379 R11 2.57878 -0.00000 0.00000 -0.00000 -0.00000 2.57878 R12 2.49802 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61738 0.00000 0.00000 0.00000 0.00000 2.61739 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94981 -0.00000 0.00000 -0.00000 -0.00000 2.94981 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97288 -0.00001 0.00000 -0.00001 -0.00001 2.97287 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91130 -0.00000 0.00000 -0.00000 -0.00000 2.91130 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59524 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78236 0.00005 0.00000 0.00007 0.00007 2.78242 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65637 -0.00012 0.00000 -0.00014 -0.00014 2.65622 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62250 0.00012 0.00000 0.00015 0.00015 2.62265 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65428 -0.00034 0.00000 -0.00043 -0.00043 2.65385 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04756 0.00000 0.00000 0.00000 0.00000 2.04757 R43 2.64185 -0.00000 0.00000 -0.00000 -0.00000 2.64185 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86821 -0.00001 0.00000 -0.00001 -0.00001 1.86820 A3 1.91206 -0.00000 0.00000 -0.00000 -0.00000 1.91206 A4 2.10179 0.00001 0.00000 0.00001 0.00001 2.10180 A5 2.26497 -0.00000 0.00000 -0.00000 -0.00000 2.26496 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A8 1.96722 0.00001 0.00000 0.00002 0.00002 1.96723 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92891 0.00000 0.00000 0.00000 0.00000 1.92892 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14234 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90938 -0.00000 0.00000 -0.00000 -0.00000 1.90937 A17 1.85675 0.00000 0.00000 0.00000 0.00000 1.85675 A18 1.92418 -0.00000 0.00000 -0.00000 -0.00000 1.92418 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.90111 0.00000 0.00000 0.00000 0.00000 1.90111 A21 1.91833 0.00000 0.00000 0.00000 0.00000 1.91833 A22 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A23 1.86769 0.00000 0.00000 0.00000 0.00000 1.86769 A24 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91655 A25 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A26 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A27 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A28 1.92618 -0.00001 0.00000 -0.00001 -0.00001 1.92617 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90624 A32 1.89259 0.00000 0.00000 0.00000 0.00000 1.89260 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89423 -0.00000 0.00000 -0.00000 -0.00000 1.89423 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98101 A40 2.13908 0.00001 0.00000 0.00001 0.00001 2.13909 A41 2.16307 -0.00001 0.00000 -0.00001 -0.00001 2.16306 A42 1.93157 0.00001 0.00000 0.00002 0.00002 1.93158 A43 2.11025 -0.00001 0.00000 -0.00001 -0.00001 2.11024 A44 2.24106 -0.00001 0.00000 -0.00001 -0.00001 2.24105 A45 1.98857 -0.00002 0.00000 -0.00002 -0.00002 1.98855 A46 2.08396 0.00001 0.00000 0.00001 0.00001 2.08397 A47 2.21060 0.00001 0.00000 0.00001 0.00001 2.21062 A48 2.11816 0.00003 0.00000 0.00004 0.00004 2.11820 A49 2.09337 0.00004 0.00000 0.00005 0.00005 2.09342 A50 2.07165 -0.00007 0.00000 -0.00009 -0.00009 2.07156 A51 2.11032 -0.00002 0.00000 -0.00003 -0.00003 2.11029 A52 2.09623 -0.00000 0.00000 -0.00000 -0.00000 2.09623 A53 2.07644 0.00003 0.00000 0.00003 0.00003 2.07647 A54 2.09345 0.00007 0.00000 0.00009 0.00009 2.09353 A55 2.10125 -0.00004 0.00000 -0.00005 -0.00005 2.10120 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09967 0.00001 0.00000 0.00001 0.00001 2.09968 A59 2.08738 -0.00002 0.00000 -0.00002 -0.00002 2.08736 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09976 -0.00004 0.00000 -0.00005 -0.00005 2.09971 A63 2.10874 -0.00002 0.00000 -0.00003 -0.00003 2.10872 A64 2.08063 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A65 2.09380 0.00002 0.00000 0.00003 0.00003 2.09383 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13486 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08228 0.00000 0.00000 0.00000 0.00000 2.08229 A82 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13965 0.00000 0.00000 0.00001 0.00001 3.13965 A85 3.14455 -0.00001 0.00000 -0.00001 -0.00001 3.14455 D1 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D2 3.13305 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D3 0.00754 0.00000 0.00000 0.00000 0.00000 0.00754 D4 -3.10932 -0.00000 0.00000 -0.00001 -0.00001 -3.10933 D5 1.16409 0.00002 0.00000 0.00002 0.00002 1.16411 D6 -0.95151 0.00002 0.00000 0.00002 0.00002 -0.95148 D7 -3.05026 0.00002 0.00000 0.00002 0.00002 -3.05024 D8 0.01094 0.00000 0.00000 0.00000 0.00000 0.01094 D9 3.06173 -0.00001 0.00000 -0.00001 -0.00001 3.06172 D10 -0.01331 -0.00000 0.00000 -0.00000 -0.00000 -0.01332 D11 3.12854 0.00000 0.00000 0.00000 0.00000 3.12854 D12 -3.05300 0.00001 0.00000 0.00001 0.00001 -3.05299 D13 0.08886 0.00001 0.00000 0.00001 0.00001 0.08887 D14 -1.58871 0.00002 0.00000 0.00002 0.00002 -1.58869 D15 2.55570 0.00002 0.00000 0.00002 0.00002 2.55572 D16 0.50471 0.00002 0.00000 0.00002 0.00002 0.50473 D17 1.44147 0.00001 0.00000 0.00001 0.00001 1.44148 D18 -0.69730 0.00001 0.00000 0.00001 0.00001 -0.69729 D19 -2.74829 0.00001 0.00000 0.00001 0.00001 -2.74828 D20 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D21 3.12874 -0.00000 0.00000 -0.00000 -0.00000 3.12874 D22 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D23 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D24 0.00913 0.00000 0.00000 0.00000 0.00000 0.00914 D25 -3.13273 -0.00000 0.00000 -0.00000 -0.00000 -3.13274 D26 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D27 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D28 0.01296 -0.00000 0.00000 -0.00000 -0.00000 0.01296 D29 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D30 0.90200 0.00002 0.00000 0.00003 0.00003 0.90203 D31 3.02263 0.00002 0.00000 0.00002 0.00002 3.02265 D32 -1.14248 0.00002 0.00000 0.00002 0.00002 -1.14245 D33 3.03234 0.00002 0.00000 0.00002 0.00002 3.03236 D34 -1.13022 0.00001 0.00000 0.00002 0.00002 -1.13020 D35 0.98786 0.00002 0.00000 0.00002 0.00002 0.98788 D36 -1.15642 0.00002 0.00000 0.00002 0.00002 -1.15640 D37 0.96421 0.00001 0.00000 0.00002 0.00002 0.96423 D38 3.08228 0.00002 0.00000 0.00002 0.00002 3.08230 D39 -1.01843 -0.00000 0.00000 -0.00000 -0.00000 -1.01843 D40 1.10918 -0.00000 0.00000 -0.00000 -0.00000 1.10918 D41 -3.10796 -0.00000 0.00000 -0.00000 -0.00000 -3.10797 D42 -3.13508 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D43 -1.00748 0.00000 0.00000 0.00000 0.00000 -1.00748 D44 1.05856 0.00000 0.00000 0.00000 0.00000 1.05856 D45 1.04318 -0.00000 0.00000 -0.00000 -0.00000 1.04318 D46 -3.11240 -0.00000 0.00000 -0.00000 -0.00000 -3.11240 D47 -1.04636 0.00000 0.00000 0.00000 0.00000 -1.04636 D48 -0.03509 0.00001 0.00000 0.00001 0.00001 -0.03508 D49 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D50 2.04113 0.00001 0.00000 0.00001 0.00001 2.04114 D51 -1.06404 0.00000 0.00000 0.00000 0.00000 -1.06404 D52 -2.13140 0.00001 0.00000 0.00001 0.00001 -2.13140 D53 1.04661 0.00000 0.00000 0.00000 0.00000 1.04661 D54 0.99853 -0.00001 0.00000 -0.00001 -0.00001 0.99852 D55 3.09748 -0.00001 0.00000 -0.00001 -0.00001 3.09747 D56 -1.08884 -0.00001 0.00000 -0.00001 -0.00001 -1.08884 D57 -1.13555 -0.00000 0.00000 -0.00000 -0.00000 -1.13555 D58 0.96340 -0.00000 0.00000 -0.00000 -0.00000 0.96339 D59 3.06027 -0.00000 0.00000 -0.00000 -0.00000 3.06027 D60 3.07526 -0.00000 0.00000 -0.00001 -0.00001 3.07525 D61 -1.10898 -0.00001 0.00000 -0.00001 -0.00001 -1.10899 D62 0.98789 -0.00001 0.00000 -0.00001 -0.00001 0.98789 D63 2.35427 0.00001 0.00000 0.00001 0.00001 2.35428 D64 -0.79626 0.00000 0.00000 0.00001 0.00001 -0.79626 D65 -1.78780 0.00001 0.00000 0.00001 0.00001 -1.78780 D66 1.34485 0.00000 0.00000 0.00000 0.00000 1.34485 D67 0.29298 0.00001 0.00000 0.00001 0.00001 0.29299 D68 -2.85755 0.00000 0.00000 0.00001 0.00001 -2.85755 D69 -0.01302 -0.00000 0.00000 -0.00000 -0.00000 -0.01302 D70 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D71 3.10150 0.00001 0.00000 0.00001 0.00001 3.10151 D72 -0.02872 0.00000 0.00000 0.00001 0.00001 -0.02871 D73 2.87674 0.00001 0.00000 0.00002 0.00002 2.87675 D74 -0.26540 0.00001 0.00000 0.00002 0.00002 -0.26538 D75 -0.27679 0.00001 0.00000 0.00002 0.00002 -0.27677 D76 2.86426 0.00001 0.00000 0.00002 0.00002 2.86428 D77 3.12880 0.00000 0.00000 0.00000 0.00000 3.12880 D78 -0.03414 0.00000 0.00000 0.00000 0.00000 -0.03414 D79 -0.01226 0.00000 0.00000 0.00000 0.00000 -0.01226 D80 3.10799 0.00000 0.00000 0.00000 0.00000 3.10799 D81 -3.13203 -0.00000 0.00000 -0.00000 -0.00000 -3.13203 D82 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D83 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D84 -3.13886 -0.00000 0.00000 -0.00000 -0.00000 -3.13886 D85 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D86 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D87 -3.11393 -0.00000 0.00000 -0.00000 -0.00000 -3.11393 D88 0.01755 -0.00000 0.00000 -0.00000 -0.00000 0.01755 D89 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D90 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D91 0.00967 -0.00000 0.00000 -0.00000 -0.00000 0.00967 D92 -3.12903 -0.00000 0.00000 -0.00000 -0.00000 -3.12903 D93 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D94 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D95 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D96 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13943 0.00000 0.00000 0.00000 0.00000 3.13944 D100 0.00419 0.00000 0.00000 0.00000 0.00000 0.00419 D101 -3.10813 -0.00001 0.00000 -0.00001 -0.00001 -3.10813 D102 0.02114 -0.00001 0.00000 -0.00001 -0.00001 0.02113 D103 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D104 3.12817 -0.00000 0.00000 -0.00000 -0.00000 3.12817 D105 -0.02628 0.00001 0.00000 0.00001 0.00001 -0.02627 D106 3.10551 0.00001 0.00000 0.00001 0.00001 3.10552 D107 -3.13266 0.00000 0.00000 0.00000 0.00000 -3.13266 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D110 0.00238 -0.00000 0.00000 -0.00000 -0.00000 0.00238 D111 0.01286 0.00000 0.00000 0.00000 0.00000 0.01286 D112 -3.12681 -0.00000 0.00000 -0.00000 -0.00000 -3.12681 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D116 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D117 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D118 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D119 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D120 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13357 -0.00000 0.00000 -0.00000 -0.00000 3.13357 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D124 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032638 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.387392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012691 7.923578 6.658844 2 9 0 -2.050913 10.792307 2.834441 3 9 0 2.376241 9.528821 -0.065140 4 8 0 1.080289 8.396973 4.427354 5 7 0 1.116737 11.146768 5.106523 6 7 0 2.111609 10.852638 5.987265 7 7 0 2.784890 12.455049 4.521649 8 7 0 -0.512328 7.354917 6.481449 9 7 0 3.797373 4.318542 12.037632 10 6 0 3.081460 11.665332 5.594313 11 6 0 1.544679 12.094964 4.239457 12 6 0 -0.120846 10.396272 5.121284 13 6 0 -0.070179 9.166367 4.161388 14 6 0 -1.365399 8.292641 4.345492 15 6 0 -1.340428 7.063957 3.416435 16 6 0 -1.496246 7.844115 5.778954 17 6 0 -2.218153 7.248232 8.039222 18 6 0 -0.891465 7.016969 7.770030 19 6 0 3.001256 4.783759 11.311408 20 6 0 0.107496 6.452941 8.693011 21 6 0 -0.129644 6.387826 10.076943 22 6 0 0.812333 5.840474 10.936711 23 6 0 2.026231 5.349139 10.426573 24 6 0 2.277765 5.419275 9.046708 25 6 0 1.327253 5.965396 8.193869 26 6 0 0.043963 9.657278 2.718676 27 6 0 1.171464 9.351889 1.950628 28 6 0 1.279105 9.838725 0.653574 29 6 0 0.299047 10.634191 0.072281 30 6 0 -0.830685 10.947283 0.827644 31 6 0 -0.935210 10.457204 2.121517 32 1 0 4.035026 11.694962 6.102916 33 1 0 0.926239 12.478270 3.440294 34 1 0 0.968715 8.014333 5.317373 35 1 0 -2.229553 8.913646 4.097444 36 1 0 -2.764369 7.040915 8.947309 37 1 0 -1.050228 6.785998 10.490673 38 1 0 0.621962 5.797488 12.003566 39 1 0 3.215596 5.043622 8.652179 40 1 0 1.519913 6.013799 7.128709 41 1 0 1.961366 8.746652 2.374036 42 1 0 0.425192 10.995314 -0.941606 43 1 0 -1.629801 11.563273 0.431453 44 1 0 -0.947139 11.054517 4.848332 45 1 0 -0.262851 10.057519 6.147780 46 1 0 -0.443713 6.472651 3.611393 47 1 0 -2.221778 6.438645 3.582145 48 1 0 -1.328946 7.377584 2.369826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876544 0.000000 3 F 8.765236 5.440925 0.000000 4 O 4.685738 4.251991 4.810724 0.000000 5 N 5.463591 3.914334 5.563291 2.832662 0.000000 6 N 5.940443 5.222119 6.201139 3.086622 1.360878 7 N 7.662491 5.384828 5.456046 4.402560 2.199184 8 N 2.570343 5.242477 7.478470 2.800289 4.349989 9 N 9.397054 12.681120 13.253064 9.051656 10.092113 10 C 7.229982 5.892396 6.090273 4.006077 2.089734 11 C 6.635022 4.074220 5.079974 3.731769 1.354258 12 C 4.103788 3.018552 5.821246 2.433405 1.447436 13 C 4.054650 2.885790 4.896926 1.409354 2.494802 14 C 2.863805 3.000256 5.914531 2.449281 3.858265 15 C 3.748150 3.839805 5.657786 2.942577 5.056027 16 C 1.755029 4.203528 7.210258 2.961589 4.264664 17 C 1.729979 6.299062 9.591153 5.024432 5.909383 18 C 2.560523 6.321197 8.853089 4.118945 5.308708 19 C 8.226322 11.553616 12.342289 8.008472 9.085147 20 C 4.004520 7.603399 9.555807 4.787632 5.992786 21 C 4.727991 8.691638 10.909041 6.117064 6.993288 22 C 6.104939 9.917944 11.708563 6.998516 7.889266 23 C 6.798107 10.192725 11.299039 6.795199 7.921023 24 C 6.321579 9.284352 9.996191 5.624862 7.048208 25 C 5.002589 7.964581 9.055915 4.490011 6.035117 26 C 5.279562 2.385414 3.633958 2.362608 3.011849 27 C 6.458678 3.638632 2.355019 2.656002 3.631013 28 C 7.625653 4.093229 1.347700 4.044699 4.643931 29 C 7.854797 3.629991 2.357003 4.958038 5.125909 30 C 6.921476 2.353765 3.618490 4.807682 4.705428 31 C 5.596653 1.365778 4.075423 3.691026 3.687309 32 H 8.012659 6.966805 6.744527 4.734417 3.132048 33 H 6.827844 3.474618 4.805187 4.201786 2.141379 34 H 4.202306 4.795857 5.765956 0.975190 3.143012 35 H 2.855575 2.270784 6.238500 3.366132 4.147617 36 H 2.465326 7.207574 10.669573 6.086894 6.831738 37 H 4.452894 8.698838 11.431927 6.625571 7.259554 38 H 6.804191 10.778002 12.753588 8.022866 8.742357 39 H 7.145565 9.727774 9.839369 5.801177 7.363782 40 H 4.940904 7.350217 8.052338 3.629065 5.531651 41 H 6.616515 4.527147 2.594897 2.261567 3.733690 42 H 8.889401 4.520049 2.593335 6.000522 6.089420 43 H 7.344397 2.558530 4.520395 5.773843 5.438127 44 H 4.165002 2.311456 6.124933 3.369010 2.082007 45 H 3.518026 3.836052 6.770872 2.742500 2.043023 46 H 4.241674 4.673989 5.550605 2.586772 5.149543 47 H 3.506658 4.420705 6.632771 3.931040 5.969576 48 H 4.639912 3.520999 4.928010 3.328211 5.260953 6 7 8 9 10 6 N 0.000000 7 N 2.273556 0.000000 8 N 4.400376 6.381520 0.000000 9 N 9.063286 11.122853 7.659259 0.000000 10 C 1.324951 1.364629 5.681725 9.798174 0.000000 11 C 2.218021 1.321899 5.632570 11.240947 2.093302 12 C 2.437631 3.611291 3.354571 10.006354 3.476929 13 C 3.307194 4.369970 2.976496 10.024698 4.269770 14 C 4.619371 5.880609 2.483822 10.080511 5.719192 15 C 5.734093 6.877763 3.188216 10.404774 6.743063 16 C 4.702257 6.416358 1.304189 8.923178 5.965835 17 C 5.995758 8.032105 2.312548 7.794673 7.319444 18 C 5.187394 7.323952 1.385061 6.890511 6.490390 19 C 8.122146 10.246771 6.502663 1.173725 8.946935 20 C 5.540295 7.784214 2.467539 5.418241 6.753918 21 C 6.456256 8.727371 3.742898 4.852597 7.632643 22 C 7.162885 9.423195 4.888519 3.526864 8.223085 23 C 7.071297 9.270255 5.102100 2.606642 8.022377 24 C 6.237727 8.380659 4.255805 3.530785 7.181796 25 C 5.419359 7.597729 2.871795 4.856762 6.505706 26 C 4.048174 4.311718 4.446210 11.376867 4.639823 27 C 4.408010 4.340840 5.229856 11.574870 4.719803 28 C 5.492663 4.906582 6.583515 12.900034 5.567395 29 C 6.190326 5.412191 7.244957 13.974810 6.268805 30 C 5.940348 5.384368 6.706113 13.821105 6.208189 31 C 4.937963 4.857074 5.367683 12.586097 5.445506 32 H 2.102955 2.154292 6.297436 9.470422 1.081130 33 H 3.245742 2.150454 6.129180 12.195851 3.153671 34 H 3.132242 4.863294 1.995843 8.174476 4.227315 35 H 5.116327 6.153546 3.325955 10.976584 6.165976 36 H 6.860485 8.927126 3.354214 7.747120 8.173221 37 H 6.842183 9.081603 4.084958 5.655145 8.053142 38 H 7.998091 10.245996 5.848587 3.503096 9.031016 39 H 6.485771 8.495648 4.894034 3.510768 7.294901 40 H 5.006732 7.063047 2.519434 5.670823 6.060745 41 H 4.184875 4.363788 4.992688 10.787222 4.488150 42 H 7.132574 6.127492 8.320648 14.980371 7.086813 43 H 6.735740 6.083951 7.453956 14.718822 6.990102 44 H 3.270147 3.999531 4.067330 10.934797 4.142366 45 H 2.509191 4.204899 2.734525 9.171239 3.751774 46 H 5.599886 6.858683 3.003385 9.676181 6.582003 47 H 6.636730 7.883306 3.488230 10.593407 7.713069 48 H 6.082703 6.880017 4.191996 11.362366 6.945055 11 12 13 14 15 11 C 0.000000 12 C 2.537153 0.000000 13 C 3.345227 1.560972 0.000000 14 C 4.789306 2.564377 1.573177 0.000000 15 C 5.857665 3.936777 2.566830 1.540596 0.000000 16 C 5.448577 2.972837 2.529532 1.507684 2.492874 17 C 7.217197 4.777366 4.830179 3.932127 4.708982 18 C 6.647238 4.362270 4.279803 3.685026 4.376935 19 C 10.275593 8.919947 8.931055 8.938899 9.294090 20 C 7.330216 5.325339 5.284870 4.945184 5.505641 21 C 8.333729 6.373875 6.535872 6.164815 6.803346 22 C 9.192834 7.446161 7.599039 7.362052 7.917439 23 C 9.166158 7.630831 7.630118 7.559557 7.963481 24 C 8.259050 6.777374 6.589377 6.605324 6.891754 25 C 7.297688 5.583049 5.334785 5.241798 5.580970 26 C 3.241486 2.519086 1.528215 2.548541 3.021377 27 C 3.592002 3.579644 2.542352 3.645964 3.700382 28 C 4.244962 4.714992 3.818036 4.797295 4.711125 29 C 4.588116 5.072015 4.360233 5.149132 5.159246 30 C 4.312771 4.386664 3.855371 4.439402 4.694880 31 C 3.649353 3.108939 2.564297 3.133123 3.654468 32 H 3.135970 4.463347 5.197695 6.620341 7.586758 33 H 1.080765 2.873470 3.532921 4.857003 5.869679 34 H 4.259717 2.626638 1.934627 2.543638 3.138298 35 H 4.938196 2.773639 2.175052 1.092674 2.162329 36 H 8.140957 5.734554 5.889078 4.969975 5.711278 37 H 8.602114 6.536679 6.832752 6.335026 7.085642 38 H 10.039472 8.310619 8.563186 8.295872 8.899086 39 H 8.484427 7.228411 6.925355 7.077372 7.228563 40 H 6.732679 5.091947 4.612165 4.611339 4.802641 41 H 3.855466 3.821547 2.738241 3.893601 3.849662 42 H 5.413492 6.116833 5.443436 6.201940 6.129071 43 H 4.986072 5.062939 4.700000 5.107508 5.407190 44 H 2.768107 1.091123 2.192274 2.838265 4.257884 45 H 3.325665 1.090236 2.185641 2.752934 4.193188 46 H 5.996546 4.216493 2.774550 2.168126 1.091673 47 H 6.827313 4.737687 3.522126 2.180227 1.093276 48 H 5.831545 4.259402 2.827354 2.177594 1.092650 16 17 18 19 20 16 C 0.000000 17 C 2.446434 0.000000 18 C 2.239266 1.373335 0.000000 19 C 7.758953 6.634988 5.716805 0.000000 20 C 3.605424 2.543339 1.472394 4.244528 0.000000 21 C 4.739313 3.042117 2.509590 3.728199 1.405611 22 C 5.995546 4.422790 3.783509 2.459355 2.430247 23 C 6.342958 5.226930 4.283903 1.432920 2.811612 24 C 5.549885 4.957156 3.771810 2.460932 2.429740 25 C 4.163357 3.773525 2.491617 3.730630 1.405223 26 C 3.876223 6.263296 5.776022 10.311731 6.779711 27 C 4.903686 7.279138 6.600982 10.575450 7.415906 28 C 6.160403 8.572588 7.957238 11.920902 8.801634 29 C 6.601039 9.015163 8.588187 12.955596 9.583138 30 C 5.881164 8.222828 7.977956 12.750768 9.107321 31 C 4.529883 6.852932 6.613836 11.495122 7.765687 32 H 6.747513 7.913592 6.995227 8.715606 7.043640 33 H 5.728277 7.641377 7.202532 11.201144 8.035295 34 H 2.513576 4.260458 3.235820 7.106074 3.817666 35 H 2.123466 4.279176 4.344623 9.821334 5.712801 36 H 3.505958 1.079793 2.212313 6.627680 2.942446 37 H 4.849623 2.754509 2.735041 4.593157 2.163987 38 H 6.886311 5.087920 4.658371 2.677269 3.413805 39 H 6.188670 5.895902 4.641146 2.680479 3.412936 40 H 3.777448 4.040545 2.689310 4.604600 2.152861 41 H 4.935901 7.197776 6.344068 9.831709 6.973334 42 H 7.667327 10.083808 9.667131 13.976977 10.656451 43 H 6.515039 8.766064 8.664221 13.630184 9.868487 44 H 3.387367 5.126896 4.984096 9.832781 6.088376 45 H 2.560556 3.910608 3.503112 8.070315 4.428130 46 H 2.772555 4.832787 4.217941 8.602929 5.111464 47 H 2.706976 4.530009 4.431995 9.474188 5.616643 48 H 3.444967 5.740163 5.429884 10.267934 6.549886 21 22 23 24 25 21 C 0.000000 22 C 1.387845 0.000000 23 C 2.418452 1.405418 0.000000 24 C 2.791969 2.428377 1.404356 0.000000 25 C 2.418050 2.793552 2.419361 1.388904 0.000000 26 C 8.053791 9.093650 9.049923 7.936909 6.727151 27 C 8.747317 9.654465 9.412453 8.188022 7.104270 28 C 10.133764 11.042953 10.780820 9.538006 8.477089 29 C 10.876979 11.886085 11.752714 10.566505 9.424173 30 C 10.335843 11.444310 11.473474 10.381442 9.150801 31 C 8.972045 10.103255 10.190015 9.146705 7.884703 32 H 7.829628 8.247809 7.937174 7.151093 6.673233 33 H 9.069372 10.013470 10.042040 9.115257 8.073092 34 H 5.148343 6.027195 5.858799 4.728201 3.549778 35 H 6.822301 8.091540 8.418745 7.551275 6.174442 36 H 2.940131 4.265158 5.291519 5.297424 4.297183 37 H 1.084983 2.135907 3.396068 3.876662 3.406041 38 H 2.150647 1.084559 2.158679 3.409947 3.878069 39 H 3.876528 3.410240 2.157870 1.084572 2.150710 40 H 3.398974 3.877060 3.402063 2.146280 1.083525 41 H 8.322930 9.115128 8.740174 7.462982 6.481353 42 H 11.955970 12.954408 12.793675 11.588385 10.467602 43 H 11.048584 12.209623 12.324141 11.280089 10.016761 44 H 7.055826 8.206726 8.515224 7.731903 6.501125 45 H 5.377985 6.470962 6.761420 6.030906 4.843592 46 H 6.473729 7.459060 7.335501 6.169172 4.938898 47 H 6.823637 7.978301 8.128887 7.151675 5.838458 48 H 7.862417 8.963220 8.960077 7.837352 6.555085 26 27 28 29 30 26 C 0.000000 27 C 1.398005 0.000000 28 C 2.413120 1.389585 0.000000 29 C 2.832461 2.435898 1.389670 0.000000 30 C 2.450536 2.795528 2.389648 1.394594 0.000000 31 C 1.398307 2.385162 2.727740 2.398766 1.387519 32 H 5.615498 5.561606 6.382479 7.172958 7.215446 33 H 3.042555 3.471814 3.854546 3.890695 3.500949 34 H 3.210554 3.628379 5.017546 5.901110 5.656651 35 H 2.760954 4.045713 5.002669 5.055297 4.096841 36 H 7.316280 8.353737 9.641756 10.052973 9.215628 37 H 8.357358 9.189781 10.559993 11.188030 10.523242 38 H 10.071804 10.676950 12.065892 12.878413 12.390795 39 H 8.157912 8.224988 9.524741 10.647787 10.604195 40 H 5.907771 6.170639 7.524322 8.522424 8.340743 41 H 2.150453 1.081449 2.148975 3.409426 3.876809 42 H 3.915782 3.409221 2.147432 1.083647 2.170203 43 H 3.415508 3.878814 3.388973 2.170864 1.083973 44 H 2.733129 3.972922 4.902072 4.953818 4.023803 45 H 3.465989 4.491242 5.710674 6.128618 5.423833 46 H 3.343145 3.695531 4.800756 5.513205 5.284064 47 H 4.029735 4.760560 5.691508 6.022982 5.463536 48 H 2.683949 3.213356 3.975508 4.305178 3.920374 31 32 33 34 35 31 C 0.000000 32 H 6.487437 0.000000 33 H 3.047766 4.167455 0.000000 34 H 4.450398 4.854521 4.842723 0.000000 35 H 2.821734 7.141609 4.805977 3.539196 0.000000 36 H 7.849095 8.716794 8.573951 5.297159 5.226312 37 H 9.139681 8.319264 9.274493 5.687528 6.840399 38 H 11.035970 9.013705 10.865314 7.052646 8.963723 39 H 9.443814 7.170114 9.363701 4.999453 8.085316 40 H 7.130460 6.297115 7.466341 2.754432 5.626382 41 H 3.373412 5.186246 4.016636 3.191375 4.534514 42 H 3.394551 7.946427 4.653091 6.953883 6.064078 43 H 2.135921 8.017050 4.052614 6.574152 4.562863 44 H 2.791495 5.177462 2.742114 3.623978 2.606099 45 H 4.101537 4.599455 3.821577 2.526053 3.062717 46 H 4.282285 7.317057 6.162265 2.698537 3.063319 47 H 4.465144 8.551652 6.812284 3.958921 2.528087 48 H 3.114601 7.832490 5.678799 3.791138 2.480976 36 37 38 39 40 36 H 0.000000 37 H 2.320610 0.000000 38 H 4.728007 2.462157 0.000000 39 H 6.311597 4.961169 4.304306 0.000000 40 H 4.766272 4.301712 4.961586 2.477407 0.000000 41 H 8.273453 8.876579 10.159696 7.395986 5.501844 42 H 11.117609 12.271602 13.951114 11.629691 9.546932 43 H 9.708696 11.151061 13.123586 11.556992 9.250438 44 H 6.017719 7.075797 9.016419 8.241874 6.057666 45 H 4.816103 5.493954 7.295271 6.596270 4.526825 46 H 5.846397 6.913070 8.486464 6.390789 4.054366 47 H 5.426060 7.015764 8.911693 7.564151 5.172898 48 H 6.740702 8.147135 9.955485 8.097419 5.711644 41 42 43 44 45 41 H 0.000000 42 H 4.290664 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.461814 5.950645 4.498186 0.000000 45 H 4.572380 7.184167 6.067309 1.775055 0.000000 46 H 3.533629 6.476055 6.118272 4.772521 4.395139 47 H 4.927993 6.945071 6.044759 4.953203 4.849343 48 H 3.563778 5.208700 4.622531 4.450686 4.753056 46 47 48 46 H 0.000000 47 H 1.778631 0.000000 48 H 1.773142 1.774394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319430 0.0727106 0.0650498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0021204599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9434905110 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000513 -0.000243 0.000371 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157165 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001250 -0.000013958 0.000009167 2 9 -0.000000193 0.000000937 0.000002446 3 9 -0.000001917 0.000001500 0.000002597 4 8 0.000003105 0.000012089 0.000030805 5 7 -0.000021517 0.000029895 0.000006504 6 7 0.000009425 -0.000016038 -0.000013202 7 7 -0.000002799 -0.000002783 -0.000001626 8 7 0.000000861 -0.000011683 -0.000005028 9 7 -0.015868869 0.009271393 -0.014472958 10 6 0.000000952 -0.000001545 0.000000289 11 6 -0.000000510 0.000004283 -0.000000458 12 6 0.000006392 -0.000004795 -0.000010416 13 6 0.000004745 -0.000018681 0.000000177 14 6 -0.000011819 0.000003802 -0.000007722 15 6 -0.000004039 -0.000001982 -0.000000042 16 6 0.000009243 0.000007542 0.000003635 17 6 -0.000013444 0.000005325 0.000002322 18 6 0.000021710 -0.000007030 0.000003294 19 6 0.015523925 -0.009069094 0.014160014 20 6 -0.000043786 0.000025849 -0.000040774 21 6 0.000029329 -0.000038159 0.000072143 22 6 -0.000235745 0.000098460 0.000091417 23 6 0.000446001 -0.000262771 0.000410159 24 6 0.000042395 0.000014915 -0.000268944 25 6 0.000078111 -0.000017716 0.000026335 26 6 0.000020511 0.000009825 0.000003747 27 6 -0.000004115 -0.000009908 -0.000002993 28 6 0.000002699 -0.000001697 -0.000002122 29 6 0.000002373 0.000004961 0.000002276 30 6 -0.000001826 -0.000004459 -0.000002025 31 6 0.000002213 0.000001087 -0.000000222 32 1 -0.000000865 0.000000953 0.000000873 33 1 -0.000002429 0.000004754 0.000003798 34 1 -0.000008115 -0.000015826 -0.000015082 35 1 0.000006933 0.000008093 -0.000004864 36 1 -0.000000135 0.000008996 0.000004082 37 1 0.000003401 -0.000008314 0.000005970 38 1 0.000004131 -0.000000503 -0.000010423 39 1 -0.000008576 0.000003534 0.000006600 40 1 0.000005987 -0.000005396 0.000003188 41 1 0.000002341 0.000003496 0.000000971 42 1 -0.000001550 -0.000003486 -0.000001319 43 1 0.000000733 0.000000582 0.000000191 44 1 -0.000013236 -0.000015689 0.000000913 45 1 0.000017513 0.000010014 0.000006246 46 1 0.000003957 0.000003505 -0.000005196 47 1 0.000003988 -0.000004608 0.000003936 48 1 -0.000006238 0.000000330 0.000001318 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868869 RMS 0.002727947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393215 RMS 0.001451279 Search for a local minimum. Step number 175 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312015 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 0.00001 0.00000 0.00002 0.00002 3.31654 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58095 0.00000 0.00000 0.00000 0.00000 2.58095 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66330 R6 1.84284 -0.00001 0.00000 -0.00001 -0.00001 1.84283 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57169 R8 2.55918 0.00000 0.00000 0.00000 0.00000 2.55918 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50379 R11 2.57878 0.00000 0.00000 0.00000 0.00000 2.57878 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49802 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61739 -0.00000 0.00000 -0.00000 -0.00000 2.61738 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94981 0.00000 0.00000 0.00000 0.00000 2.94981 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97287 0.00000 0.00000 0.00001 0.00001 2.97288 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91130 0.00000 0.00000 0.00000 0.00000 2.91131 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78242 -0.00003 0.00000 -0.00007 -0.00007 2.78236 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65622 0.00007 0.00000 0.00015 0.00015 2.65637 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62265 -0.00007 0.00000 -0.00015 -0.00015 2.62250 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65385 0.00020 0.00000 0.00043 0.00043 2.65428 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R43 2.64185 0.00000 0.00000 0.00000 0.00000 2.64185 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86820 0.00000 0.00000 0.00000 0.00000 1.86821 A3 1.91206 0.00000 0.00000 0.00000 0.00000 1.91206 A4 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A5 2.26496 0.00000 0.00000 0.00000 0.00000 2.26496 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78653 0.00000 0.00000 0.00000 0.00000 1.78653 A8 1.96723 -0.00001 0.00000 -0.00001 -0.00001 1.96722 A9 2.01419 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A13 2.14234 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95467 A16 1.90937 -0.00000 0.00000 -0.00000 -0.00000 1.90937 A17 1.85675 -0.00000 0.00000 -0.00000 -0.00000 1.85675 A18 1.92418 -0.00000 0.00000 -0.00000 -0.00000 1.92418 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.90111 0.00000 0.00000 0.00000 0.00000 1.90111 A21 1.91833 -0.00000 0.00000 -0.00000 -0.00000 1.91833 A22 1.92495 0.00000 0.00000 0.00001 0.00001 1.92496 A23 1.86769 0.00000 0.00000 0.00000 0.00000 1.86769 A24 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91655 A25 1.90694 0.00000 0.00000 0.00000 0.00000 1.90695 A26 1.92877 -0.00000 0.00000 -0.00001 -0.00001 1.92877 A27 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A28 1.92617 0.00000 0.00000 0.00001 0.00001 1.92618 A29 1.88485 -0.00000 0.00000 -0.00001 -0.00001 1.88484 A30 1.91506 -0.00000 0.00000 -0.00001 -0.00001 1.91506 A31 1.90624 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89423 0.00000 0.00000 0.00000 0.00000 1.89423 A39 1.98101 0.00000 0.00000 0.00000 0.00000 1.98101 A40 2.13909 -0.00000 0.00000 -0.00001 -0.00001 2.13908 A41 2.16306 0.00000 0.00000 0.00001 0.00001 2.16307 A42 1.93158 -0.00001 0.00000 -0.00002 -0.00002 1.93157 A43 2.11024 0.00000 0.00000 0.00000 0.00000 2.11025 A44 2.24105 0.00001 0.00000 0.00001 0.00001 2.24106 A45 1.98855 0.00001 0.00000 0.00002 0.00002 1.98857 A46 2.08397 -0.00000 0.00000 -0.00001 -0.00001 2.08396 A47 2.21062 -0.00000 0.00000 -0.00001 -0.00001 2.21060 A48 2.11820 -0.00002 0.00000 -0.00004 -0.00004 2.11816 A49 2.09342 -0.00002 0.00000 -0.00005 -0.00005 2.09338 A50 2.07156 0.00004 0.00000 0.00009 0.00009 2.07165 A51 2.11029 0.00001 0.00000 0.00003 0.00003 2.11032 A52 2.09623 0.00000 0.00000 0.00000 0.00000 2.09623 A53 2.07647 -0.00002 0.00000 -0.00003 -0.00003 2.07643 A54 2.09353 -0.00004 0.00000 -0.00009 -0.00009 2.09345 A55 2.10120 0.00002 0.00000 0.00005 0.00005 2.10125 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09968 -0.00000 0.00000 -0.00001 -0.00001 2.09967 A59 2.08736 0.00001 0.00000 0.00002 0.00002 2.08738 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09476 A61 2.08863 0.00002 0.00000 0.00004 0.00004 2.08867 A62 2.09971 0.00002 0.00000 0.00005 0.00005 2.09976 A63 2.10872 0.00001 0.00000 0.00003 0.00003 2.10874 A64 2.08062 0.00000 0.00000 0.00000 0.00000 2.08063 A65 2.09383 -0.00001 0.00000 -0.00003 -0.00003 2.09380 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13486 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A82 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13965 A85 3.14455 0.00000 0.00000 0.00001 0.00001 3.14455 D1 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D2 3.13304 -0.00000 0.00000 -0.00001 -0.00001 3.13304 D3 0.00754 -0.00000 0.00000 -0.00000 -0.00000 0.00754 D4 -3.10933 -0.00001 0.00000 -0.00001 -0.00001 -3.10934 D5 1.16411 0.00001 0.00000 0.00003 0.00003 1.16414 D6 -0.95148 0.00001 0.00000 0.00003 0.00003 -0.95146 D7 -3.05024 0.00001 0.00000 0.00003 0.00003 -3.05021 D8 0.01094 0.00000 0.00000 0.00000 0.00000 0.01094 D9 3.06172 -0.00001 0.00000 -0.00001 -0.00001 3.06171 D10 -0.01332 -0.00000 0.00000 -0.00000 -0.00000 -0.01332 D11 3.12854 0.00000 0.00000 0.00000 0.00000 3.12854 D12 -3.05299 0.00001 0.00000 0.00001 0.00001 -3.05297 D13 0.08887 0.00001 0.00000 0.00002 0.00002 0.08889 D14 -1.58869 0.00002 0.00000 0.00004 0.00004 -1.58865 D15 2.55572 0.00002 0.00000 0.00004 0.00004 2.55576 D16 0.50473 0.00002 0.00000 0.00004 0.00004 0.50477 D17 1.44148 0.00001 0.00000 0.00002 0.00002 1.44150 D18 -0.69729 0.00001 0.00000 0.00002 0.00002 -0.69727 D19 -2.74828 0.00001 0.00000 0.00002 0.00002 -2.74826 D20 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D21 3.12874 -0.00000 0.00000 -0.00000 -0.00000 3.12874 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D24 0.00914 0.00000 0.00000 0.00000 0.00000 0.00914 D25 -3.13274 -0.00000 0.00000 -0.00000 -0.00000 -3.13274 D26 -0.00680 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D27 -3.14017 0.00000 0.00000 0.00001 0.00001 -3.14016 D28 0.01296 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13886 D85 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D86 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D87 -3.11393 -0.00000 0.00000 -0.00001 -0.00001 -3.11394 D88 0.01755 -0.00000 0.00000 -0.00000 -0.00000 0.01755 D89 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D90 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D91 0.00967 -0.00000 0.00000 -0.00000 -0.00000 0.00967 D92 -3.12903 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D93 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D94 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D95 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D96 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13944 -0.00000 0.00000 -0.00000 -0.00000 3.13944 D100 0.00419 0.00000 0.00000 0.00000 0.00000 0.00419 D101 -3.10813 -0.00000 0.00000 -0.00001 -0.00001 -3.10814 D102 0.02113 -0.00001 0.00000 -0.00001 -0.00001 0.02112 D103 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D104 3.12817 -0.00000 0.00000 -0.00000 -0.00000 3.12816 D105 -0.02627 0.00000 0.00000 0.00001 0.00001 -0.02626 D106 3.10552 0.00001 0.00000 0.00001 0.00001 3.10553 D107 -3.13266 0.00000 0.00000 0.00000 0.00000 -3.13266 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 D109 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00238 -0.00000 0.00000 -0.00000 -0.00000 0.00238 D111 0.01286 0.00000 0.00000 0.00000 0.00000 0.01286 D112 -3.12681 0.00000 0.00000 0.00000 0.00000 -3.12681 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D116 3.13797 0.00000 0.00000 0.00000 0.00000 3.13798 D117 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D118 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D119 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D120 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13357 0.00000 0.00000 0.00000 0.00000 3.13357 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032681 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.638713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012148 7.923127 6.659460 2 9 0 -2.050810 10.791945 2.835053 3 9 0 2.376131 9.528712 -0.064960 4 8 0 1.080673 8.396801 4.427667 5 7 0 1.116986 11.146620 5.106813 6 7 0 2.111994 10.852537 5.987421 7 7 0 2.784966 12.455036 4.521760 8 7 0 -0.511754 7.354625 6.481894 9 7 0 3.780079 4.329156 12.021034 10 6 0 3.081734 11.665313 5.594366 11 6 0 1.544749 12.094870 4.239714 12 6 0 -0.120528 10.396022 5.121705 13 6 0 -0.069866 9.166123 4.161800 14 6 0 -1.365024 8.292320 4.346004 15 6 0 -1.340057 7.063640 3.416940 16 6 0 -1.495741 7.843771 5.779471 17 6 0 -2.217502 7.247817 8.039775 18 6 0 -0.890808 7.016642 7.770487 19 6 0 3.001847 4.783853 11.311229 20 6 0 0.108218 6.452674 8.693380 21 6 0 -0.128924 6.387502 10.077388 22 6 0 0.813021 5.840246 10.937122 23 6 0 2.027126 5.348961 10.426814 24 6 0 2.278646 5.419179 9.046719 25 6 0 1.328039 5.965244 8.194076 26 6 0 0.044120 9.657042 2.719079 27 6 0 1.171565 9.351716 1.950924 28 6 0 1.279050 9.838554 0.653858 29 6 0 0.298886 10.633959 0.072658 30 6 0 -0.830790 10.946987 0.828130 31 6 0 -0.935158 10.456908 2.122015 32 1 0 4.035363 11.695000 6.102847 33 1 0 0.926178 12.478154 3.440642 34 1 0 0.969190 8.014131 5.317676 35 1 0 -2.229231 8.913280 4.098026 36 1 0 -2.763650 7.040465 8.947897 37 1 0 -1.049536 6.785584 10.491133 38 1 0 0.622678 5.797210 12.003967 39 1 0 3.216472 5.043633 8.652110 40 1 0 1.520604 6.013725 7.128905 41 1 0 1.961545 8.746528 2.374257 42 1 0 0.424909 10.995083 -0.941245 43 1 0 -1.629981 11.562928 0.432015 44 1 0 -0.946905 11.054199 4.848845 45 1 0 -0.262393 10.057254 6.148217 46 1 0 -0.443289 6.472388 3.611819 47 1 0 -2.221354 6.438271 3.582719 48 1 0 -1.328682 7.377276 2.370334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876512 0.000000 3 F 8.765230 5.440922 0.000000 4 O 4.685771 4.251978 4.810730 0.000000 5 N 5.463641 3.914285 5.563299 2.832677 0.000000 6 N 5.940531 5.222072 6.201096 3.086599 1.360880 7 N 7.662538 5.384755 5.456053 4.402583 2.199181 8 N 2.570349 5.242453 7.478491 2.800322 4.350043 9 N 9.370030 12.655006 13.231694 9.027279 10.068582 10 C 7.230061 5.892334 6.090230 4.006071 2.089733 11 C 6.635051 4.074154 5.080018 3.731810 1.354259 12 C 4.103823 3.018530 5.821256 2.433404 1.447433 13 C 4.054672 2.885774 4.896924 1.409355 2.494802 14 C 2.863808 3.000233 5.914517 2.449289 3.858268 15 C 3.748138 3.839794 5.657761 2.942587 5.056031 16 C 1.755040 4.203502 7.210256 2.961609 4.264695 17 C 1.729964 6.299028 9.591177 5.024485 5.909462 18 C 2.560504 6.321158 8.853113 4.118983 5.308778 19 C 8.225699 11.553011 12.341916 8.007979 9.084728 20 C 4.004466 7.603333 9.555834 4.787652 5.992847 21 C 4.727933 8.691615 10.909157 6.117169 6.993433 22 C 6.104810 9.917882 11.708710 6.998616 7.889392 23 C 6.798056 10.192668 11.299090 6.795209 7.921087 24 C 6.321492 9.284159 9.996023 5.624680 7.048113 25 C 5.002557 7.964471 9.055853 4.489933 6.035097 26 C 5.279567 2.385412 3.633953 2.362609 3.011836 27 C 6.458686 3.638633 2.355015 2.656008 3.631018 28 C 7.625647 4.093231 1.347696 4.044705 4.643933 29 C 7.854776 3.629994 2.357001 4.958041 5.125897 30 C 6.921449 2.353769 3.618487 4.807682 4.705402 31 C 5.596636 1.365780 4.075418 3.691022 3.687278 32 H 8.012756 6.966742 6.744457 4.734400 3.132048 33 H 6.827845 3.474550 4.805290 4.201848 2.141382 34 H 4.202347 4.795839 5.765952 0.975183 3.143055 35 H 2.855574 2.270753 6.238475 3.366137 4.147605 36 H 2.465317 7.207538 10.669597 6.086949 6.831821 37 H 4.452816 8.698795 11.432018 6.625665 7.259708 38 H 6.804060 10.777935 12.753732 8.022964 8.742497 39 H 7.145477 9.727564 9.839178 5.800974 7.363655 40 H 4.940853 7.350071 8.052251 3.628950 5.531580 41 H 6.616538 4.527147 2.594893 2.261578 3.733709 42 H 8.889374 4.520052 2.593334 6.000525 6.089411 43 H 7.344359 2.558535 4.520393 5.773841 5.438095 44 H 4.164993 2.311437 6.124962 3.369010 2.082003 45 H 3.518099 3.836048 6.770873 2.742484 2.043019 46 H 4.241673 4.673977 5.550581 2.586781 5.149555 47 H 3.506634 4.420697 6.632741 3.931051 5.969583 48 H 4.639893 3.520994 4.927978 3.328219 5.260947 6 7 8 9 10 6 N 0.000000 7 N 2.273556 0.000000 8 N 4.400448 6.381589 0.000000 9 N 9.041100 11.102220 7.632521 0.000000 10 C 1.324950 1.364631 5.681804 9.777983 0.000000 11 C 2.218025 1.321896 5.632627 11.218375 2.093305 12 C 2.437626 3.611284 3.354589 9.981099 3.476923 13 C 3.307173 4.369964 2.976513 9.999295 4.269752 14 C 4.619373 5.880605 2.483821 10.054096 5.719191 15 C 5.734087 6.877760 3.188212 10.379000 6.743056 16 C 4.702304 6.416390 1.304183 8.896287 5.965880 17 C 5.995889 8.032200 2.312569 7.767882 7.319576 18 C 5.187507 7.324048 1.385059 6.863448 6.490511 19 C 8.121803 10.246510 6.502056 1.147266 8.946697 20 C 5.540409 7.784327 2.467500 5.391213 6.754058 21 C 6.456476 8.727584 3.742922 4.826475 7.632896 22 C 7.163095 9.423422 4.888500 3.501670 8.223351 23 C 7.071405 9.270398 5.102058 2.579609 8.022534 24 C 6.237665 8.380627 4.255657 3.505567 7.181775 25 C 5.419368 7.597759 2.871722 4.830621 6.505746 26 C 4.048131 4.311689 4.446222 11.352098 4.639776 27 C 4.407967 4.340835 5.229878 11.551518 4.719761 28 C 5.492618 4.906570 6.583531 12.877163 5.567346 29 C 6.190279 5.412155 7.244962 13.951091 6.268747 30 C 5.940301 5.384311 6.706109 13.796264 6.208127 31 C 4.937916 4.857017 5.367679 12.560788 5.445446 32 H 2.102954 2.154294 6.297524 9.452289 1.081130 33 H 3.245747 2.150452 6.129226 12.172676 3.153674 34 H 3.132268 4.863349 1.995883 8.149549 4.227355 35 H 5.116323 6.153516 3.325952 10.949888 6.165960 36 H 6.860628 8.927229 3.354237 7.721125 8.173366 37 H 6.842426 9.081823 4.084975 5.630259 8.053414 38 H 7.998325 10.246245 5.848569 3.482048 9.031310 39 H 6.485661 8.495580 4.893893 3.489668 7.294834 40 H 5.006678 7.063024 2.519348 5.645878 6.060725 41 H 4.184837 4.363809 4.992723 10.764783 4.488122 42 H 7.132529 6.127459 8.320652 14.957019 7.086758 43 H 6.735693 6.083882 7.453944 14.693590 6.990036 44 H 3.270151 3.999524 4.067316 10.909211 4.142366 45 H 2.509191 4.204892 2.734543 9.145637 3.751772 46 H 5.599880 6.858696 3.003391 9.651176 6.582002 47 H 6.636734 7.883305 3.488216 10.567438 7.713069 48 H 6.082681 6.879999 4.191993 11.336953 6.945028 11 12 13 14 15 11 C 0.000000 12 C 2.537151 0.000000 13 C 3.345236 1.560972 0.000000 14 C 4.789306 2.564379 1.573180 0.000000 15 C 5.857673 3.936780 2.566834 1.540597 0.000000 16 C 5.448603 2.972853 2.529545 1.507684 2.492869 17 C 7.217264 4.777407 4.830210 3.932130 4.708974 18 C 6.647307 4.362291 4.279818 3.685013 4.376917 19 C 10.275233 8.919409 8.930512 8.938303 9.293511 20 C 7.330289 5.325334 5.284860 4.945141 5.505597 21 C 8.333886 6.373938 6.535932 6.164822 6.803349 22 C 9.192987 7.446186 7.599075 7.362023 7.917422 23 C 9.166252 7.630820 7.630106 7.559517 7.963440 24 C 8.258980 6.777222 6.589199 6.605149 6.891566 25 C 7.297688 5.582974 5.334700 5.241711 5.580881 26 C 3.241484 2.519089 1.528213 2.548536 3.021372 27 C 3.592035 3.579655 2.542355 3.645958 3.700370 28 C 4.244988 4.715003 3.818035 4.797282 4.711103 29 C 4.588114 5.072021 4.360229 5.149112 5.159219 30 C 4.312740 4.386664 3.855364 4.439380 4.694856 31 C 3.649316 3.108934 2.564289 3.133106 3.654455 32 H 3.135972 4.463341 5.197672 6.620340 7.586747 33 H 1.080765 2.873472 3.532948 4.857004 5.869697 34 H 4.259777 2.626651 1.934625 2.543638 3.138288 35 H 4.938168 2.773638 2.175052 1.092674 2.162331 36 H 8.141025 5.734597 5.889111 4.969981 5.711273 37 H 8.602271 6.536748 6.832802 6.335014 7.085614 38 H 10.039638 8.310652 8.563222 8.295838 8.899056 39 H 8.484329 7.228235 6.925159 7.077190 7.228374 40 H 6.732631 5.091826 4.612041 4.611224 4.802539 41 H 3.855521 3.821561 2.738248 3.893604 3.849659 42 H 5.413493 6.116840 5.443432 6.201918 6.129039 43 H 4.986025 5.062935 4.699992 5.107483 5.407164 44 H 2.768099 1.091123 2.192273 2.838247 4.257873 45 H 3.325661 1.090236 2.185642 2.752954 4.193203 46 H 5.996570 4.216495 2.774551 2.168128 1.091673 47 H 6.827318 4.737693 3.522132 2.180230 1.093277 48 H 5.831542 4.259402 2.827356 2.177590 1.092649 16 17 18 19 20 16 C 0.000000 17 C 2.446441 0.000000 18 C 2.239248 1.373345 0.000000 19 C 7.758333 6.634390 5.716201 0.000000 20 C 3.605371 2.543309 1.472360 4.243958 0.000000 21 C 4.739303 3.042065 2.509596 3.727704 1.405688 22 C 5.995486 4.422662 3.783453 2.459040 2.430266 23 C 6.342907 5.226899 4.283873 1.432346 2.811616 24 C 5.549735 4.957136 3.771749 2.460622 2.429757 25 C 4.163282 3.773548 2.491615 3.730142 1.405297 26 C 3.876225 6.263314 5.776030 10.311215 6.779702 27 C 4.903692 7.279167 6.601005 10.574999 7.415920 28 C 6.160401 8.572606 7.957254 11.920469 8.801645 29 C 6.601027 9.015161 8.588186 12.955123 9.583129 30 C 5.881147 8.222813 7.977941 12.750242 9.107291 31 C 4.529870 6.852923 6.613822 11.494573 7.765653 32 H 6.747567 7.913750 6.995371 8.715466 7.043814 33 H 5.728291 7.641411 7.202577 11.200750 8.035343 34 H 2.513596 4.260524 3.235871 7.105565 3.817696 35 H 2.123467 4.279169 4.344604 9.820724 5.712751 36 H 3.505968 1.079796 2.212329 6.627110 2.942431 37 H 4.849600 2.754444 2.735050 4.592731 2.164056 38 H 6.886251 5.087798 4.658326 2.677167 3.413837 39 H 6.188520 5.895884 4.641095 2.680385 3.412967 40 H 3.777351 4.040557 2.689308 4.604183 2.152927 41 H 4.935918 7.197823 6.344110 9.831302 6.973372 42 H 7.667313 10.083801 9.667128 13.976519 10.656442 43 H 6.515016 8.766035 8.664195 13.629636 9.868444 44 H 3.387349 5.126889 4.984076 9.832207 6.088331 45 H 2.560591 3.910675 3.503140 8.069740 4.428115 46 H 2.772555 4.832796 4.217939 8.602385 5.111440 47 H 2.706966 4.529981 4.431960 9.473584 5.616580 48 H 3.444959 5.740150 5.429866 10.267372 6.549846 21 22 23 24 25 21 C 0.000000 22 C 1.387766 0.000000 23 C 2.418517 1.405641 0.000000 24 C 2.792189 2.428780 1.404583 0.000000 25 C 2.418245 2.793774 2.419431 1.388827 0.000000 26 C 8.053852 9.093699 9.049920 7.936726 6.727065 27 C 8.747414 9.654570 9.412478 8.187844 7.104197 28 C 10.133857 11.043060 10.780850 9.537830 8.477017 29 C 10.877042 11.886152 11.752726 10.566322 9.424091 30 C 10.335874 11.444328 11.473461 10.381255 9.150708 31 C 8.972070 10.103258 10.189992 9.146517 7.884607 32 H 7.829930 8.248142 7.937375 7.151110 6.673301 33 H 9.069491 10.013583 10.042115 9.115174 8.073080 34 H 5.148459 6.027299 5.858809 4.728024 3.549702 35 H 6.822287 8.091481 8.418699 7.551110 6.174359 36 H 2.940049 4.264988 5.291495 5.297460 4.297240 37 H 1.084979 2.135811 3.396156 3.876878 3.406214 38 H 2.150594 1.084546 2.158892 3.410344 3.878278 39 H 3.876735 3.410637 2.158087 1.084559 2.150660 40 H 3.399148 3.877278 3.402158 2.146189 1.083522 41 H 8.323058 9.115275 8.740220 7.462812 6.481293 42 H 11.956035 12.954480 12.793691 11.588204 10.467521 43 H 11.048593 12.209612 12.324116 11.279900 10.016663 44 H 7.055835 8.206690 8.515183 7.731739 6.501032 45 H 5.378036 6.470957 6.761384 6.030749 4.843507 46 H 6.473763 7.459087 7.335475 6.168981 4.938813 47 H 6.823603 7.978240 8.128826 7.151493 5.838370 48 H 7.862426 8.963214 8.960044 7.837160 6.554996 26 27 28 29 30 26 C 0.000000 27 C 1.398005 0.000000 28 C 2.413118 1.389585 0.000000 29 C 2.832458 2.435898 1.389671 0.000000 30 C 2.450534 2.795529 2.389649 1.394594 0.000000 31 C 1.398305 2.385163 2.727740 2.398765 1.387519 32 H 5.615441 5.561545 6.382409 7.172883 7.215373 33 H 3.042590 3.471900 3.854631 3.890741 3.500947 34 H 3.210548 3.628375 5.017543 5.901104 5.656642 35 H 2.760942 4.045700 5.002646 5.055265 4.096806 36 H 7.316298 8.353767 9.641774 10.052970 9.215611 37 H 8.357402 9.189858 10.560063 11.188068 10.523248 38 H 10.071850 10.677052 12.065996 12.878475 12.390807 39 H 8.157709 8.224787 9.524542 10.647584 10.603989 40 H 5.907650 6.170534 7.524221 8.522311 8.340617 41 H 2.150455 1.081448 2.148975 3.409426 3.876811 42 H 3.915779 3.409221 2.147433 1.083647 2.170203 43 H 3.415506 3.878815 3.388974 2.170864 1.083973 44 H 2.733145 3.972947 4.902101 4.953843 4.023820 45 H 3.465992 4.491245 5.710679 6.128624 5.423838 46 H 3.343139 3.695519 4.800735 5.513181 5.284044 47 H 4.029731 4.760548 5.691483 6.022951 5.463510 48 H 2.683942 3.213340 3.975481 4.305146 3.920348 31 32 33 34 35 31 C 0.000000 32 H 6.487370 0.000000 33 H 3.047751 4.167457 0.000000 34 H 4.450388 4.854555 4.842789 0.000000 35 H 2.821708 7.141597 4.805943 3.539197 0.000000 36 H 7.849085 8.716971 8.573981 5.297228 5.226307 37 H 9.139685 8.319592 9.274601 5.687639 6.840364 38 H 11.035969 9.014075 10.865433 7.052750 8.963658 39 H 9.443607 7.170078 9.363597 4.999258 8.085142 40 H 7.130329 6.297118 7.466289 2.754311 5.626269 41 H 3.373412 5.186193 4.016740 3.191378 4.534511 42 H 3.394550 7.946351 4.653139 6.953877 6.064043 43 H 2.135921 8.016975 4.052582 6.574142 4.562825 44 H 2.791505 5.177465 2.742102 3.623981 2.606074 45 H 4.101541 4.599454 3.821573 2.526053 3.062745 46 H 4.282272 7.317050 6.162302 2.698522 3.063322 47 H 4.465131 8.551652 6.812292 3.958912 2.528097 48 H 3.114588 7.832457 5.678813 3.791125 2.480971 36 37 38 39 40 36 H 0.000000 37 H 2.320502 0.000000 38 H 4.727839 2.462082 0.000000 39 H 6.311631 4.961373 4.304717 0.000000 40 H 4.766315 4.301856 4.961792 2.477337 0.000000 41 H 8.273504 8.876688 10.159840 7.395790 5.501756 42 H 11.117600 12.271639 13.951182 11.629489 9.546820 43 H 9.708662 11.151044 13.123568 11.556785 9.250307 44 H 6.017712 7.075806 9.016390 8.241689 6.057529 45 H 4.816172 5.494028 7.295281 6.596088 4.526693 46 H 5.846410 6.913074 8.486477 6.390597 4.054274 47 H 5.426035 7.015695 8.911615 7.563973 5.172806 48 H 6.740691 8.147110 9.955465 8.097223 5.711541 41 42 43 44 45 41 H 0.000000 42 H 4.290664 0.000000 43 H 4.960189 2.535915 0.000000 44 H 4.461840 5.950673 4.498198 0.000000 45 H 4.572382 7.184175 6.067315 1.775056 0.000000 46 H 3.533624 6.476027 6.118251 4.772511 4.395145 47 H 4.927989 6.945033 6.044730 4.953189 4.849365 48 H 3.563770 5.208662 4.622504 4.450678 4.753068 46 47 48 46 H 0.000000 47 H 1.778630 0.000000 48 H 1.773141 1.774393 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320843 0.0727627 0.0651006 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8732946967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8146505145 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000561 0.000230 -0.000349 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120169 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002830 0.000001682 -0.000023283 2 9 0.000002550 0.000002798 -0.000002692 3 9 0.000005594 -0.000000206 -0.000003160 4 8 0.000007499 0.000021074 0.000017388 5 7 -0.000014492 0.000031989 0.000006728 6 7 0.000007940 -0.000011318 -0.000017625 7 7 0.000005457 0.000001432 -0.000001245 8 7 -0.000007173 -0.000000798 0.000000340 9 7 0.027139065 -0.015852432 0.024749700 10 6 -0.000001635 -0.000000804 -0.000002068 11 6 -0.000003970 -0.000001477 0.000004035 12 6 -0.000000040 -0.000008825 -0.000008301 13 6 0.000000146 -0.000027281 0.000002560 14 6 -0.000010709 -0.000000182 -0.000004875 15 6 -0.000002340 0.000003725 -0.000002801 16 6 -0.000022199 0.000016414 0.000002029 17 6 0.000025200 -0.000006352 -0.000005099 18 6 -0.000036747 0.000007443 -0.000006534 19 6 -0.026549082 0.015511269 -0.024212410 20 6 0.000076665 -0.000038529 0.000069748 21 6 -0.000063141 0.000035754 -0.000128603 22 6 0.000402935 -0.000165025 -0.000155750 23 6 -0.000764683 0.000445063 -0.000701446 24 6 -0.000074756 -0.000030204 0.000459920 25 6 -0.000115106 0.000073682 -0.000039049 26 6 0.000023481 0.000010104 0.000006754 27 6 -0.000005474 -0.000007783 -0.000004287 28 6 -0.000005482 0.000000377 0.000002790 29 6 0.000003945 0.000004206 0.000001530 30 6 -0.000002701 -0.000003961 -0.000001596 31 6 -0.000000314 0.000001303 0.000001595 32 1 -0.000000541 0.000001012 0.000000821 33 1 -0.000002524 0.000004043 0.000003978 34 1 -0.000016127 -0.000025061 0.000000227 35 1 0.000007462 0.000006547 -0.000004978 36 1 0.000004143 0.000007646 -0.000000005 37 1 -0.000011723 0.000001845 -0.000010760 38 1 -0.000008313 0.000000804 0.000017798 39 1 0.000015279 -0.000004013 -0.000010551 40 1 -0.000011918 0.000002828 -0.000005516 41 1 0.000001407 0.000003026 0.000002477 42 1 -0.000001439 -0.000003275 -0.000001659 43 1 0.000000531 0.000000632 0.000000014 44 1 -0.000012426 -0.000015191 0.000001429 45 1 0.000016275 0.000007215 0.000003935 46 1 0.000003898 0.000003240 -0.000004178 47 1 0.000004347 -0.000003099 0.000005697 48 1 -0.000005938 -0.000001338 -0.000003018 ------------------------------------------------------------------- Cartesian Forces: Max 0.027139065 RMS 0.004665061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004780 RMS 0.002481826 Search for a local minimum. Step number 176 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312013 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31654 -0.00002 0.00000 -0.00002 -0.00002 3.31652 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58095 -0.00000 0.00000 -0.00000 -0.00000 2.58095 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66330 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00001 0.00000 0.00001 0.00001 1.84284 R7 2.57169 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55918 -0.00000 0.00000 -0.00000 -0.00000 2.55918 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50379 0.00000 0.00000 0.00000 0.00000 2.50379 R11 2.57878 -0.00000 0.00000 -0.00000 -0.00000 2.57878 R12 2.49802 0.00000 0.00000 0.00000 0.00000 2.49803 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61738 0.00000 0.00000 0.00000 0.00000 2.61739 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94981 -0.00000 0.00000 -0.00000 -0.00000 2.94981 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97288 -0.00001 0.00000 -0.00001 -0.00001 2.97287 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91131 -0.00000 0.00000 -0.00000 -0.00000 2.91130 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78236 0.00005 0.00000 0.00007 0.00007 2.78242 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65637 -0.00012 0.00000 -0.00014 -0.00014 2.65622 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62250 0.00012 0.00000 0.00015 0.00015 2.62265 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65428 -0.00034 0.00000 -0.00043 -0.00043 2.65385 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04756 0.00000 0.00000 0.00000 0.00000 2.04757 R43 2.64185 -0.00000 0.00000 -0.00000 -0.00000 2.64185 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86821 -0.00001 0.00000 -0.00001 -0.00001 1.86820 A3 1.91206 -0.00000 0.00000 -0.00000 -0.00000 1.91206 A4 2.10179 0.00000 0.00000 0.00001 0.00001 2.10180 A5 2.26496 -0.00000 0.00000 -0.00000 -0.00000 2.26496 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A8 1.96722 0.00001 0.00000 0.00002 0.00002 1.96723 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95467 0.00000 0.00000 0.00000 0.00000 1.95467 A16 1.90937 -0.00000 0.00000 -0.00000 -0.00000 1.90937 A17 1.85675 0.00000 0.00000 0.00000 0.00000 1.85676 A18 1.92418 -0.00000 0.00000 -0.00000 -0.00000 1.92418 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.90111 0.00000 0.00000 0.00000 0.00000 1.90111 A21 1.91833 0.00000 0.00000 0.00000 0.00000 1.91833 A22 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A23 1.86769 0.00000 0.00000 0.00000 0.00000 1.86769 A24 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91655 A25 1.90695 -0.00000 0.00000 -0.00000 -0.00000 1.90695 A26 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A27 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A28 1.92618 -0.00001 0.00000 -0.00001 -0.00001 1.92617 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91506 0.00000 0.00000 0.00001 0.00001 1.91506 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90624 A32 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89423 -0.00000 0.00000 -0.00000 -0.00000 1.89423 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98101 A40 2.13908 0.00001 0.00000 0.00001 0.00001 2.13909 A41 2.16307 -0.00001 0.00000 -0.00001 -0.00001 2.16306 A42 1.93157 0.00001 0.00000 0.00002 0.00002 1.93159 A43 2.11025 -0.00001 0.00000 -0.00001 -0.00001 2.11024 A44 2.24106 -0.00001 0.00000 -0.00001 -0.00001 2.24105 A45 1.98857 -0.00002 0.00000 -0.00002 -0.00002 1.98855 A46 2.08396 0.00001 0.00000 0.00001 0.00001 2.08397 A47 2.21060 0.00001 0.00000 0.00001 0.00001 2.21062 A48 2.11816 0.00003 0.00000 0.00004 0.00004 2.11820 A49 2.09338 0.00004 0.00000 0.00005 0.00005 2.09342 A50 2.07165 -0.00007 0.00000 -0.00009 -0.00009 2.07156 A51 2.11032 -0.00002 0.00000 -0.00003 -0.00003 2.11029 A52 2.09623 -0.00000 0.00000 -0.00000 -0.00000 2.09623 A53 2.07643 0.00003 0.00000 0.00003 0.00003 2.07647 A54 2.09345 0.00007 0.00000 0.00009 0.00009 2.09353 A55 2.10125 -0.00004 0.00000 -0.00005 -0.00005 2.10120 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 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-3.13991 D120 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D121 3.13357 -0.00000 0.00000 -0.00000 -0.00000 3.13357 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032638 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.387160D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012697 7.923575 6.658848 2 9 0 -2.050867 10.792350 2.834473 3 9 0 2.376233 9.528750 -0.065141 4 8 0 1.080304 8.396968 4.427378 5 7 0 1.116746 11.146808 5.106498 6 7 0 2.111691 10.852664 5.987154 7 7 0 2.784833 12.455137 4.521542 8 7 0 -0.512330 7.354926 6.481467 9 7 0 3.797351 4.318513 12.037645 10 6 0 3.081498 11.665389 5.594157 11 6 0 1.544608 12.095039 4.239430 12 6 0 -0.120813 10.396275 5.121309 13 6 0 -0.070157 9.166371 4.161411 14 6 0 -1.365388 8.292661 4.345511 15 6 0 -1.340430 7.063978 3.416451 16 6 0 -1.496244 7.844131 5.778970 17 6 0 -2.218168 7.248215 8.039224 18 6 0 -0.891476 7.016961 7.770041 19 6 0 3.001235 4.783732 11.311421 20 6 0 0.107481 6.452926 8.693023 21 6 0 -0.129697 6.387728 10.076945 22 6 0 0.812277 5.840373 10.936713 23 6 0 2.026211 5.349114 10.426585 24 6 0 2.277781 5.419328 9.046731 25 6 0 1.327272 5.965455 8.193892 26 6 0 0.043988 9.657281 2.718699 27 6 0 1.171475 9.351864 1.950643 28 6 0 1.279111 9.838682 0.653581 29 6 0 0.299058 10.634156 0.072289 30 6 0 -0.830659 10.947277 0.827660 31 6 0 -0.935178 10.457218 2.121540 32 1 0 4.035101 11.695018 6.102689 33 1 0 0.926100 12.478365 3.440330 34 1 0 0.968702 8.014293 5.317379 35 1 0 -2.229532 8.913678 4.097460 36 1 0 -2.764389 7.040900 8.947308 37 1 0 -1.050312 6.785834 10.490670 38 1 0 0.621876 5.797324 12.003559 39 1 0 3.215639 5.043733 8.652210 40 1 0 1.519962 6.013915 7.128741 41 1 0 1.961371 8.746619 2.374050 42 1 0 0.425196 10.995259 -0.941607 43 1 0 -1.629769 11.563276 0.431470 44 1 0 -0.947134 11.054499 4.848390 45 1 0 -0.262769 10.057515 6.147810 46 1 0 -0.443716 6.472667 3.611400 47 1 0 -2.221781 6.438668 3.582168 48 1 0 -1.328957 7.377606 2.369843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876559 0.000000 3 F 8.765225 5.440925 0.000000 4 O 4.685746 4.251992 4.810726 0.000000 5 N 5.463636 3.914271 5.563297 2.832694 0.000000 6 N 5.940546 5.222061 6.201048 3.086601 1.360878 7 N 7.662538 5.384706 5.456038 4.402616 2.199185 8 N 2.570342 5.242475 7.478461 2.800289 4.350034 9 N 9.397057 12.681112 13.253058 9.051646 10.092177 10 C 7.230073 5.892302 6.090179 4.006086 2.089734 11 C 6.635037 4.074107 5.080037 3.731841 1.354258 12 C 4.103810 3.018543 5.821263 2.433403 1.447437 13 C 4.054661 2.885791 4.896926 1.409354 2.494806 14 C 2.863805 3.000261 5.914515 2.449283 3.858270 15 C 3.748135 3.839816 5.657753 2.942582 5.056034 16 C 1.755029 4.203531 7.210246 2.961592 4.264694 17 C 1.729979 6.299072 9.591146 5.024438 5.909446 18 C 2.560523 6.321202 8.853083 4.118948 5.308772 19 C 8.226325 11.553609 12.342284 8.008464 9.085213 20 C 4.004521 7.603399 9.555803 4.787631 5.992855 21 C 4.727992 8.691663 10.909061 6.117087 6.993412 22 C 6.104940 9.917962 11.708581 6.998533 7.889383 23 C 6.798110 10.192721 11.299035 6.795193 7.921093 24 C 6.321582 9.284327 9.996162 5.624830 7.048224 25 C 5.002593 7.964554 9.055883 4.489975 6.035126 26 C 5.279567 2.385415 3.633958 2.362610 3.011825 27 C 6.458676 3.638632 2.355019 2.656004 3.631011 28 C 7.625646 4.093229 1.347700 4.044701 4.643924 29 C 7.854791 3.629991 2.357003 4.958040 5.125885 30 C 6.921474 2.353765 3.618490 4.807684 4.705386 31 C 5.596659 1.365778 4.075422 3.691027 3.687262 32 H 8.012775 6.966711 6.744382 4.734410 3.132049 33 H 6.827817 3.474484 4.805355 4.201886 2.141380 34 H 4.202298 4.795855 5.765955 0.975191 3.143094 35 H 2.855583 2.270786 6.238480 3.366132 4.147603 36 H 2.465324 7.207582 10.669565 6.086899 6.831801 37 H 4.452895 8.698887 11.431970 6.625616 7.259720 38 H 6.804191 10.778033 12.753620 8.022894 8.742501 39 H 7.145569 9.727731 9.839318 5.801124 7.363759 40 H 4.940911 7.350170 8.052279 3.628994 5.531603 41 H 6.616513 4.527147 2.594897 2.261568 3.733708 42 H 8.889390 4.520049 2.593335 6.000524 6.089400 43 H 7.344395 2.558529 4.520395 5.773845 5.438077 44 H 4.164972 2.311452 6.124987 3.369010 2.082004 45 H 3.518090 3.836076 6.770870 2.742471 2.043025 46 H 4.241666 4.673993 5.550559 2.586772 5.149558 47 H 3.506630 4.420725 6.632737 3.931041 5.969584 48 H 4.639895 3.521010 4.927980 3.328225 5.260953 6 7 8 9 10 6 N 0.000000 7 N 2.273556 0.000000 8 N 4.400455 6.381594 0.000000 9 N 9.063389 11.123023 7.659260 0.000000 10 C 1.324951 1.364630 5.681814 9.798345 0.000000 11 C 2.218021 1.321898 5.632619 11.241056 2.093302 12 C 2.437633 3.611290 3.354566 10.006343 3.476929 13 C 3.307171 4.369970 2.976493 10.024689 4.269751 14 C 4.619381 5.880606 2.483820 10.080508 5.719196 15 C 5.734091 6.877763 3.188216 10.404775 6.743058 16 C 4.702320 6.416395 1.304189 8.923180 5.965894 17 C 5.995892 8.032194 2.312547 7.794677 7.319579 18 C 5.187516 7.324053 1.385061 6.890512 6.490522 19 C 8.122256 10.246938 6.502663 1.173725 8.947109 20 C 5.540423 7.784344 2.467539 5.418243 6.754075 21 C 6.456460 8.727568 3.742906 4.852597 7.632881 22 C 7.163077 9.423402 4.888525 3.526864 8.223325 23 C 7.071416 9.270416 5.102101 2.606642 8.022551 24 C 6.237767 8.380754 4.255801 3.530786 7.181887 25 C 5.419393 7.597803 2.871788 4.856762 6.505781 26 C 4.048103 4.311667 4.446206 11.376859 4.639744 27 C 4.407928 4.340824 5.229850 11.574863 4.719722 28 C 5.492572 4.906543 6.583507 12.900027 5.567293 29 C 6.190235 5.412107 7.244948 13.974804 6.268687 30 C 5.940265 5.384254 6.706106 13.821098 6.208072 31 C 4.937889 4.856971 5.367679 12.586089 5.445404 32 H 2.102954 2.154293 6.297540 9.470642 1.081130 33 H 3.245742 2.150453 6.129210 12.195945 3.153671 34 H 3.132311 4.863413 1.995826 8.174473 4.227412 35 H 5.116329 6.153506 3.325955 10.976583 6.165960 36 H 6.860627 8.927218 3.354214 7.747128 8.173366 37 H 6.842443 9.081840 4.084972 5.655143 8.053431 38 H 7.998322 10.246240 5.848594 3.503096 9.031299 39 H 6.485746 8.495700 4.894026 3.510769 7.294930 40 H 5.006681 7.063053 2.519421 5.670823 6.060734 41 H 4.184798 4.363819 4.992683 10.787215 4.488094 42 H 7.132484 6.127408 8.320638 14.980365 7.086693 43 H 6.735660 6.083816 7.453948 14.718815 6.989978 44 H 3.270157 3.999524 4.067288 10.934762 4.142370 45 H 2.509210 4.204904 2.734519 9.171198 3.751788 46 H 5.599882 6.858705 3.003394 9.676188 6.582007 47 H 6.636738 7.883305 3.488221 10.593399 7.713072 48 H 6.082682 6.879999 4.191998 11.362371 6.945026 11 12 13 14 15 11 C 0.000000 12 C 2.537152 0.000000 13 C 3.345242 1.560972 0.000000 14 C 4.789302 2.564375 1.573177 0.000000 15 C 5.857672 3.936777 2.566831 1.540596 0.000000 16 C 5.448595 2.972838 2.529534 1.507683 2.492872 17 C 7.217244 4.777384 4.830187 3.932126 4.708969 18 C 6.647300 4.362278 4.279806 3.685026 4.376930 19 C 10.275701 8.919938 8.931048 8.938897 9.294090 20 C 7.330298 5.325341 5.284870 4.945183 5.505637 21 C 8.333864 6.373920 6.535897 6.164823 6.803335 22 C 9.192973 7.446195 7.599057 7.362058 7.917430 23 C 9.166261 7.630826 7.630113 7.559556 7.963480 24 C 8.259104 6.777329 6.589347 6.605316 6.891762 25 C 7.297726 5.583000 5.334752 5.241789 5.580979 26 C 3.241474 2.519089 1.528215 2.548537 3.021373 27 C 3.592045 3.579655 2.542352 3.645953 3.700363 28 C 4.244992 4.715007 3.818036 4.797280 4.711096 29 C 4.588098 5.072030 4.360233 5.149117 5.159217 30 C 4.312706 4.386674 3.855371 4.439391 4.694861 31 C 3.649281 3.108941 2.564297 3.133118 3.654463 32 H 3.135970 4.463347 5.197669 6.620347 7.586749 33 H 1.080765 2.873468 3.532957 4.856993 5.869695 34 H 4.259828 2.626657 1.934625 2.543618 3.138267 35 H 4.938153 2.773636 2.175051 1.092674 2.162329 36 H 8.141000 5.734570 5.889085 4.969974 5.711266 37 H 8.602283 6.536764 6.832802 6.335044 7.085626 38 H 10.039639 8.310674 8.563217 8.295881 8.899072 39 H 8.484449 7.228338 6.925306 7.077358 7.228577 40 H 6.732666 5.091856 4.612104 4.611322 4.802662 41 H 3.855548 3.821556 2.738240 3.893592 3.849646 42 H 5.413479 6.116851 5.443436 6.201922 6.129036 43 H 4.985981 5.062947 4.700000 5.107498 5.407173 44 H 2.768092 1.091123 2.192272 2.838234 4.257862 45 H 3.325663 1.090236 2.185639 2.752955 4.193202 46 H 5.996576 4.216490 2.774545 2.168127 1.091673 47 H 6.827314 4.737686 3.522127 2.180227 1.093276 48 H 5.831544 4.259406 2.827362 2.177594 1.092650 16 17 18 19 20 16 C 0.000000 17 C 2.446433 0.000000 18 C 2.239267 1.373335 0.000000 19 C 7.758954 6.634992 5.716807 0.000000 20 C 3.605425 2.543340 1.472395 4.244529 0.000000 21 C 4.739319 3.042114 2.509591 3.728199 1.405612 22 C 5.995551 4.422789 3.783510 2.459356 2.430248 23 C 6.342959 5.226934 4.283905 1.432920 2.811613 24 C 5.549883 4.957162 3.771811 2.460932 2.429740 25 C 4.163354 3.773532 2.491618 3.730630 1.405223 26 C 3.876221 6.263300 5.776023 10.311724 6.779710 27 C 4.903680 7.279137 6.600980 10.575444 7.415903 28 C 6.160393 8.572584 7.957233 11.920897 8.801630 29 C 6.601028 9.015158 8.588182 12.955590 9.583134 30 C 5.881156 8.222827 7.977953 12.750762 9.107318 31 C 4.529880 6.852936 6.613837 11.495116 7.765686 32 H 6.747586 7.913760 6.995388 8.715828 7.043832 33 H 5.728273 7.641381 7.202563 11.201233 8.035349 34 H 2.513560 4.260452 3.235813 7.106071 3.817662 35 H 2.123468 4.279181 4.344627 9.821334 5.712804 36 H 3.505957 1.079793 2.212313 6.627688 2.942449 37 H 4.849635 2.754500 2.735045 4.593156 2.163989 38 H 6.886317 5.087917 4.658372 2.677270 3.413805 39 H 6.188665 5.895910 4.641147 2.680480 3.412937 40 H 3.777442 4.040555 2.689312 4.604599 2.152861 41 H 4.935896 7.197774 6.344066 9.831703 6.973332 42 H 7.667314 10.083800 9.667125 13.976971 10.656446 43 H 6.515031 8.766064 8.664219 13.630178 9.868484 44 H 3.387324 5.126865 4.984061 9.832746 6.088341 45 H 2.560581 3.910651 3.503124 8.070278 4.428121 46 H 2.772560 4.832781 4.217942 8.602936 5.111467 47 H 2.706967 4.529980 4.431976 9.474178 5.616627 48 H 3.444965 5.740150 5.429880 10.267938 6.549885 21 22 23 24 25 21 C 0.000000 22 C 1.387845 0.000000 23 C 2.418452 1.405419 0.000000 24 C 2.791969 2.428376 1.404356 0.000000 25 C 2.418049 2.793551 2.419361 1.388905 0.000000 26 C 8.053815 9.093669 9.049919 7.936880 6.727120 27 C 8.747339 9.654483 9.412448 8.187993 7.104239 28 C 10.133786 11.042971 10.780816 9.537977 8.477057 29 C 10.877001 11.886104 11.752710 10.566475 9.424142 30 C 10.335865 11.444329 11.473470 10.381414 9.150770 31 C 8.972068 10.103273 10.190011 9.146677 7.884673 32 H 7.829917 8.248106 7.937394 7.151213 6.673333 33 H 9.069467 10.013573 10.042123 9.115304 8.073121 34 H 5.148365 6.027214 5.858796 4.728171 3.549738 35 H 6.822314 8.091550 8.418746 7.551267 6.174434 36 H 2.940121 4.265154 5.291526 5.297439 4.297197 37 H 1.084983 2.135906 3.396067 3.876661 3.406041 38 H 2.150647 1.084559 2.158680 3.409946 3.878068 39 H 3.876528 3.410240 2.157870 1.084572 2.150710 40 H 3.398973 3.877059 3.402062 2.146279 1.083525 41 H 8.322952 9.115146 8.740170 7.462952 6.481321 42 H 11.955992 12.954427 12.793670 11.588355 10.467570 43 H 11.048606 12.209641 12.324136 11.280061 10.016731 44 H 7.055831 8.206724 8.515190 7.731837 6.501052 45 H 5.378024 6.470982 6.761390 6.030831 4.843515 46 H 6.473723 7.459056 7.335507 6.169189 4.938917 47 H 6.823602 7.978270 8.128876 7.151683 5.838468 48 H 7.862411 8.963216 8.960080 7.837363 6.555096 26 27 28 29 30 26 C 0.000000 27 C 1.398005 0.000000 28 C 2.413120 1.389585 0.000000 29 C 2.832461 2.435898 1.389670 0.000000 30 C 2.450536 2.795528 2.389648 1.394594 0.000000 31 C 1.398307 2.385162 2.727740 2.398766 1.387519 32 H 5.615403 5.561494 6.382339 7.172808 7.215309 33 H 3.042595 3.471942 3.854674 3.890757 3.500925 34 H 3.210552 3.628378 5.017545 5.901109 5.656649 35 H 2.760945 4.045699 5.002650 5.055277 4.096824 36 H 7.316283 8.353735 9.641751 10.052968 9.215626 37 H 8.357406 9.189826 10.560038 11.188076 10.523289 38 H 10.071835 10.676982 12.065925 12.878446 12.390827 39 H 8.157864 8.224938 9.524691 10.647738 10.604147 40 H 5.907714 6.170579 7.524263 8.522367 8.340689 41 H 2.150453 1.081449 2.148975 3.409426 3.876809 42 H 3.915782 3.409221 2.147432 1.083647 2.170203 43 H 3.415508 3.878814 3.388973 2.170864 1.083973 44 H 2.733153 3.972960 4.902122 4.953870 4.023846 45 H 3.465991 4.491238 5.710677 6.128632 5.423852 46 H 3.343132 3.695501 4.800716 5.513167 5.284039 47 H 4.029734 4.760543 5.691481 6.022957 5.463523 48 H 2.683951 3.213344 3.975482 4.305149 3.920354 31 32 33 34 35 31 C 0.000000 32 H 6.487324 0.000000 33 H 3.047719 4.167455 0.000000 34 H 4.450396 4.854612 4.842837 0.000000 35 H 2.821724 7.141599 4.805916 3.539181 0.000000 36 H 7.849098 8.716980 8.573945 5.297154 5.226317 37 H 9.139729 8.319609 9.274611 5.687571 6.840424 38 H 11.036001 9.014055 10.865439 7.052677 8.963738 39 H 9.443767 7.170158 9.363729 4.999404 8.085301 40 H 7.130407 6.297114 7.466334 2.754347 5.626365 41 H 3.373411 5.186151 4.016798 3.191376 4.534503 42 H 3.394551 7.946269 4.653158 6.953881 6.064055 43 H 2.135921 8.016909 4.052541 6.574150 4.562847 44 H 2.791522 5.177470 2.742085 3.623980 2.606062 45 H 4.101554 4.599472 3.821567 2.526043 3.062753 46 H 4.282273 7.317054 6.162310 2.698499 3.063319 47 H 4.465145 8.551656 6.812283 3.958881 2.528093 48 H 3.114598 7.832452 5.678816 3.791118 2.480970 36 37 38 39 40 36 H 0.000000 37 H 2.320578 0.000000 38 H 4.727996 2.462154 0.000000 39 H 6.311615 4.961168 4.304306 0.000000 40 H 4.766292 4.301713 4.961585 2.477405 0.000000 41 H 8.273451 8.876623 10.159726 7.395934 5.501781 42 H 11.117601 12.271648 13.951149 11.629641 9.546874 43 H 9.708694 11.151108 13.123618 11.556945 9.250386 44 H 6.017684 7.075837 9.016437 8.241785 6.057561 45 H 4.816145 5.494047 7.295315 6.596161 4.526704 46 H 5.846394 6.913059 8.486455 6.390813 4.054401 47 H 5.426033 7.015715 8.911652 7.564173 5.172933 48 H 6.740689 8.147127 9.955478 8.097435 5.711663 41 42 43 44 45 41 H 0.000000 42 H 4.290664 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.461846 5.950703 4.498225 0.000000 45 H 4.572364 7.184184 6.067335 1.775056 0.000000 46 H 3.533601 6.476011 6.118249 4.772500 4.395139 47 H 4.927976 6.945038 6.044748 4.953175 4.849361 48 H 3.563772 5.208662 4.622511 4.450677 4.753073 46 47 48 46 H 0.000000 47 H 1.778631 0.000000 48 H 1.773142 1.774394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319428 0.0727102 0.0650496 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0011095515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9424795315 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000513 -0.000243 0.000371 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157167 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001216 -0.000013761 0.000009230 2 9 -0.000000251 0.000000824 0.000002400 3 9 -0.000001928 0.000001480 0.000002590 4 8 0.000002669 0.000011292 0.000030320 5 7 -0.000020881 0.000028824 0.000005802 6 7 0.000009230 -0.000015737 -0.000012890 7 7 -0.000002829 -0.000002722 -0.000001561 8 7 0.000000825 -0.000011803 -0.000005049 9 7 -0.015868848 0.009271413 -0.014472967 10 6 0.000000931 -0.000001482 0.000000330 11 6 -0.000000650 0.000004537 -0.000000241 12 6 0.000006127 -0.000004394 -0.000010105 13 6 0.000004829 -0.000017994 0.000000322 14 6 -0.000011609 0.000003759 -0.000007899 15 6 -0.000003980 -0.000001932 -0.000000098 16 6 0.000009308 0.000007318 0.000003568 17 6 -0.000013362 0.000005714 0.000002473 18 6 0.000021701 -0.000007056 0.000003266 19 6 0.015523875 -0.009069177 0.014160014 20 6 -0.000043822 0.000025792 -0.000040768 21 6 0.000029340 -0.000038124 0.000072155 22 6 -0.000235751 0.000098437 0.000091412 23 6 0.000446048 -0.000262664 0.000410174 24 6 0.000042464 0.000015072 -0.000268924 25 6 0.000077979 -0.000018030 0.000026294 26 6 0.000020296 0.000009468 0.000003621 27 6 -0.000003982 -0.000009648 -0.000002893 28 6 0.000002763 -0.000001584 -0.000002076 29 6 0.000002212 0.000004671 0.000002153 30 6 -0.000001729 -0.000004285 -0.000001951 31 6 0.000002167 0.000001021 -0.000000252 32 1 -0.000000862 0.000000945 0.000000868 33 1 -0.000002363 0.000004617 0.000003682 34 1 -0.000007701 -0.000015116 -0.000014739 35 1 0.000006778 0.000007974 -0.000004622 36 1 -0.000000212 0.000008648 0.000003958 37 1 0.000003455 -0.000008196 0.000005977 38 1 0.000004120 -0.000000526 -0.000010426 39 1 -0.000008583 0.000003516 0.000006599 40 1 0.000006027 -0.000005292 0.000003198 41 1 0.000002253 0.000003333 0.000000901 42 1 -0.000001434 -0.000003279 -0.000001230 43 1 0.000000716 0.000000551 0.000000178 44 1 -0.000013128 -0.000015530 0.000000968 45 1 0.000017318 0.000009891 0.000006180 46 1 0.000003933 0.000003482 -0.000005156 47 1 0.000003961 -0.000004580 0.000003896 48 1 -0.000006204 0.000000333 0.000001318 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868848 RMS 0.002727947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393214 RMS 0.001451279 Search for a local minimum. Step number 177 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312013 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 0.00001 0.00000 0.00002 0.00002 3.31654 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58095 0.00000 0.00000 0.00000 0.00000 2.58095 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66330 R6 1.84284 -0.00001 0.00000 -0.00001 -0.00001 1.84283 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57169 R8 2.55918 0.00000 0.00000 0.00000 0.00000 2.55918 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50379 R11 2.57878 0.00000 0.00000 0.00000 0.00000 2.57878 R12 2.49803 -0.00000 0.00000 -0.00000 -0.00000 2.49802 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61739 -0.00000 0.00000 -0.00000 -0.00000 2.61738 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94981 0.00000 0.00000 0.00000 0.00000 2.94981 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97287 0.00000 0.00000 0.00001 0.00001 2.97288 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91130 0.00000 0.00000 0.00000 0.00000 2.91131 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06486 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78242 -0.00003 0.00000 -0.00007 -0.00007 2.78236 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65622 0.00007 0.00000 0.00015 0.00015 2.65637 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62265 -0.00007 0.00000 -0.00015 -0.00015 2.62250 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65385 0.00020 0.00000 0.00043 0.00043 2.65428 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R43 2.64185 0.00000 0.00000 0.00000 0.00000 2.64185 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 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Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032680 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.638493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012153 7.923125 6.659463 2 9 0 -2.050765 10.791988 2.835084 3 9 0 2.376123 9.528642 -0.064960 4 8 0 1.080687 8.396796 4.427691 5 7 0 1.116996 11.146659 5.106788 6 7 0 2.112075 10.852563 5.987310 7 7 0 2.784909 12.455124 4.521653 8 7 0 -0.511757 7.354634 6.481911 9 7 0 3.780057 4.329127 12.021047 10 6 0 3.081771 11.665369 5.594211 11 6 0 1.544678 12.094945 4.239688 12 6 0 -0.120496 10.396024 5.121730 13 6 0 -0.069844 9.166128 4.161822 14 6 0 -1.365013 8.292340 4.346023 15 6 0 -1.340060 7.063661 3.416956 16 6 0 -1.495740 7.843786 5.779487 17 6 0 -2.217516 7.247801 8.039777 18 6 0 -0.890819 7.016633 7.770498 19 6 0 3.001825 4.783826 11.311241 20 6 0 0.108202 6.452658 8.693392 21 6 0 -0.128977 6.387405 10.077389 22 6 0 0.812966 5.840144 10.937123 23 6 0 2.027107 5.348935 10.426826 24 6 0 2.278662 5.419232 9.046742 25 6 0 1.328058 5.965302 8.194099 26 6 0 0.044144 9.657045 2.719101 27 6 0 1.171576 9.351691 1.950938 28 6 0 1.279056 9.838511 0.653865 29 6 0 0.298898 10.633925 0.072665 30 6 0 -0.830764 10.946981 0.828146 31 6 0 -0.935125 10.456921 2.122038 32 1 0 4.035437 11.695057 6.102622 33 1 0 0.926039 12.478248 3.440677 34 1 0 0.969178 8.014092 5.317683 35 1 0 -2.229210 8.913312 4.098042 36 1 0 -2.763670 7.040451 8.947896 37 1 0 -1.049619 6.785421 10.491130 38 1 0 0.622593 5.797047 12.003960 39 1 0 3.216514 5.043743 8.652140 40 1 0 1.520652 6.013841 7.128936 41 1 0 1.961550 8.746495 2.374271 42 1 0 0.424914 10.995028 -0.941245 43 1 0 -1.629949 11.562931 0.432032 44 1 0 -0.946901 11.054181 4.848902 45 1 0 -0.262311 10.057250 6.148246 46 1 0 -0.443293 6.472404 3.611826 47 1 0 -2.221358 6.438295 3.582743 48 1 0 -1.328693 7.377298 2.370350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876527 0.000000 3 F 8.765220 5.440923 0.000000 4 O 4.685778 4.251980 4.810732 0.000000 5 N 5.463685 3.914222 5.563305 2.832709 0.000000 6 N 5.940633 5.222014 6.201005 3.086578 1.360880 7 N 7.662584 5.384634 5.456045 4.402639 2.199181 8 N 2.570348 5.242451 7.478482 2.800322 4.350087 9 N 9.370033 12.654998 13.231688 9.027269 10.068646 10 C 7.230151 5.892241 6.090136 4.006081 2.089733 11 C 6.635066 4.074042 5.080080 3.731881 1.354260 12 C 4.103845 3.018522 5.821273 2.433402 1.447433 13 C 4.054683 2.885775 4.896924 1.409355 2.494805 14 C 2.863809 3.000238 5.914500 2.449292 3.858273 15 C 3.748123 3.839804 5.657728 2.942592 5.056039 16 C 1.755039 4.203505 7.210245 2.961613 4.264725 17 C 1.729964 6.299039 9.591169 5.024490 5.909525 18 C 2.560505 6.321162 8.853107 4.118986 5.308841 19 C 8.225702 11.553005 12.341910 8.007971 9.084794 20 C 4.004467 7.603334 9.555830 4.787651 5.992916 21 C 4.727934 8.691640 10.909178 6.117192 6.993557 22 C 6.104811 9.917900 11.708728 6.998632 7.889509 23 C 6.798060 10.192664 11.299086 6.795203 7.921156 24 C 6.321496 9.284134 9.995993 5.624648 7.048130 25 C 5.002561 7.964445 9.055821 4.489898 6.035106 26 C 5.279573 2.385412 3.633953 2.362610 3.011811 27 C 6.458684 3.638633 2.355015 2.656010 3.631016 28 C 7.625641 4.093231 1.347696 4.044707 4.643925 29 C 7.854770 3.629994 2.357001 4.958043 5.125873 30 C 6.921448 2.353769 3.618487 4.807683 4.705361 31 C 5.596642 1.365780 4.075418 3.691023 3.687231 32 H 8.012870 6.966649 6.744313 4.734393 3.132048 33 H 6.827818 3.474418 4.805456 4.201948 2.141382 34 H 4.202339 4.795837 5.765952 0.975183 3.143136 35 H 2.855582 2.270755 6.238455 3.366137 4.147590 36 H 2.465315 7.207547 10.669590 6.086954 6.831883 37 H 4.452817 8.698845 11.432061 6.625709 7.259873 38 H 6.804060 10.777966 12.753765 8.022992 8.742641 39 H 7.145481 9.727522 9.839127 5.800921 7.363633 40 H 4.940859 7.350025 8.052192 3.628880 5.531532 41 H 6.616536 4.527147 2.594893 2.261580 3.733726 42 H 8.889364 4.520052 2.593334 6.000527 6.089390 43 H 7.344358 2.558535 4.520393 5.773842 5.438045 44 H 4.164963 2.311433 6.125015 3.369010 2.082000 45 H 3.518162 3.836072 6.770872 2.742456 2.043021 46 H 4.241666 4.673981 5.550536 2.586780 5.149570 47 H 3.506606 4.420716 6.632708 3.931051 5.969591 48 H 4.639877 3.521004 4.927949 3.328234 5.260948 6 7 8 9 10 6 N 0.000000 7 N 2.273556 0.000000 8 N 4.400526 6.381663 0.000000 9 N 9.041203 11.102389 7.632521 0.000000 10 C 1.324950 1.364631 5.681892 9.778153 0.000000 11 C 2.218025 1.321896 5.632676 11.218484 2.093304 12 C 2.437628 3.611283 3.354584 9.981089 3.476922 13 C 3.307150 4.369964 2.976510 9.999287 4.269734 14 C 4.619384 5.880601 2.483820 10.054094 5.719195 15 C 5.734085 6.877761 3.188213 10.379000 6.743052 16 C 4.702367 6.416427 1.304183 8.896288 5.965940 17 C 5.996022 8.032289 2.312569 7.767886 7.319710 18 C 5.187628 7.324149 1.385059 6.863449 6.490643 19 C 8.121913 10.246676 6.502057 1.147266 8.946870 20 C 5.540537 7.784456 2.467500 5.391214 6.754213 21 C 6.456679 8.727781 3.742929 4.826475 7.633132 22 C 7.163286 9.423628 4.888505 3.501670 8.223590 23 C 7.071523 9.270558 5.102059 2.579609 8.022707 24 C 6.237705 8.380722 4.255652 3.505568 7.181866 25 C 5.419402 7.597833 2.871715 4.830621 6.505821 26 C 4.048060 4.311639 4.446219 11.352090 4.639698 27 C 4.407885 4.340819 5.229872 11.551511 4.719681 28 C 5.492528 4.906531 6.583523 12.877156 5.567245 29 C 6.190189 5.412071 7.244953 13.951085 6.268630 30 C 5.940219 5.384198 6.706101 13.796257 6.208010 31 C 4.937843 4.856915 5.367674 12.560780 5.445346 32 H 2.102954 2.154294 6.297627 9.452508 1.081130 33 H 3.245747 2.150452 6.129256 12.172770 3.153674 34 H 3.132336 4.863466 1.995866 8.149546 4.227451 35 H 5.116325 6.153477 3.325952 10.949888 6.165944 36 H 6.860769 8.927320 3.354237 7.721133 8.173510 37 H 6.842685 9.082058 4.084989 5.630257 8.053701 38 H 7.998554 10.246488 5.848577 3.482048 9.031592 39 H 6.485637 8.495632 4.893885 3.489669 7.294863 40 H 5.006628 7.063030 2.519336 5.645877 6.060714 41 H 4.184762 4.363840 4.992718 10.764776 4.488066 42 H 7.132439 6.127375 8.320641 14.957013 7.086638 43 H 6.735613 6.083748 7.453936 14.693583 6.989914 44 H 3.270161 3.999517 4.067274 10.909177 4.142371 45 H 2.509210 4.204897 2.734536 9.145596 3.751785 46 H 5.599877 6.858718 3.003399 9.651183 6.582007 47 H 6.636742 7.883305 3.488208 10.567429 7.713073 48 H 6.082660 6.879981 4.191996 11.336958 6.945000 11 12 13 14 15 11 C 0.000000 12 C 2.537150 0.000000 13 C 3.345252 1.560972 0.000000 14 C 4.789302 2.564378 1.573181 0.000000 15 C 5.857680 3.936780 2.566835 1.540597 0.000000 16 C 5.448621 2.972854 2.529547 1.507684 2.492867 17 C 7.217311 4.777426 4.830218 3.932130 4.708961 18 C 6.647369 4.362299 4.279821 3.685013 4.376912 19 C 10.275340 8.919401 8.930505 8.938301 9.293511 20 C 7.330371 5.325336 5.284860 4.945140 5.505594 21 C 8.334020 6.373983 6.535957 6.164830 6.803338 22 C 9.193126 7.446220 7.599094 7.362028 7.917413 23 C 9.166355 7.630816 7.630101 7.559516 7.963439 24 C 8.259034 6.777178 6.589170 6.605141 6.891573 25 C 7.297726 5.582926 5.334667 5.241701 5.580890 26 C 3.241472 2.519091 1.528213 2.548532 3.021368 27 C 3.592077 3.579665 2.542354 3.645948 3.700352 28 C 4.245018 4.715017 3.818035 4.797267 4.711075 29 C 4.588096 5.072036 4.360230 5.149097 5.159191 30 C 4.312675 4.386673 3.855365 4.439369 4.694838 31 C 3.649244 3.108936 2.564289 3.133101 3.654450 32 H 3.135971 4.463341 5.197646 6.620347 7.586739 33 H 1.080765 2.873470 3.532983 4.856995 5.869712 34 H 4.259886 2.626669 1.934624 2.543618 3.138257 35 H 4.938125 2.773635 2.175051 1.092674 2.162331 36 H 8.141068 5.734613 5.889117 4.969980 5.711261 37 H 8.602438 6.536832 6.832851 6.335031 7.085598 38 H 10.039805 8.310708 8.563253 8.295847 8.899042 39 H 8.484351 7.228163 6.925111 7.077176 7.228387 40 H 6.732619 5.091736 4.611980 4.611207 4.802560 41 H 3.855603 3.821570 2.738247 3.893596 3.849643 42 H 5.413479 6.116858 5.443432 6.201900 6.129005 43 H 4.985934 5.062943 4.699992 5.107473 5.407148 44 H 2.768085 1.091123 2.192271 2.838217 4.257851 45 H 3.325658 1.090236 2.185640 2.752975 4.193216 46 H 5.996599 4.216492 2.774547 2.168128 1.091673 47 H 6.827319 4.737692 3.522132 2.180231 1.093277 48 H 5.831541 4.259406 2.827364 2.177591 1.092649 16 17 18 19 20 16 C 0.000000 17 C 2.446440 0.000000 18 C 2.239249 1.373345 0.000000 19 C 7.758335 6.634394 5.716202 0.000000 20 C 3.605372 2.543311 1.472360 4.243959 0.000000 21 C 4.739309 3.042062 2.509597 3.727704 1.405689 22 C 5.995491 4.422661 3.783454 2.459040 2.430266 23 C 6.342908 5.226903 4.283875 1.432346 2.811617 24 C 5.549732 4.957142 3.771750 2.460622 2.429757 25 C 4.163279 3.773555 2.491616 3.730142 1.405297 26 C 3.876224 6.263318 5.776031 10.311208 6.779701 27 C 4.903686 7.279166 6.601003 10.574993 7.415918 28 C 6.160391 8.572601 7.957249 11.920464 8.801641 29 C 6.601016 9.015156 8.588181 12.955118 9.583125 30 C 5.881139 8.222812 7.977939 12.750236 9.107288 31 C 4.529867 6.852927 6.613823 11.494566 7.765652 32 H 6.747639 7.913917 6.995532 8.715687 7.044005 33 H 5.728288 7.641415 7.202608 11.200839 8.035397 34 H 2.513581 4.260519 3.235864 7.105563 3.817691 35 H 2.123469 4.279174 4.344607 9.820725 5.712754 36 H 3.505967 1.079795 2.212330 6.627118 2.942435 37 H 4.849612 2.754434 2.735053 4.592730 2.164057 38 H 6.886257 5.087795 4.658326 2.677167 3.413837 39 H 6.188515 5.895892 4.641096 2.680386 3.412967 40 H 3.777344 4.040568 2.689309 4.604182 2.152928 41 H 4.935913 7.197822 6.344108 9.831295 6.973370 42 H 7.667299 10.083794 9.667122 13.976514 10.656438 43 H 6.515008 8.766035 8.664193 13.629630 9.868441 44 H 3.387307 5.126858 4.984041 9.832173 6.088297 45 H 2.560615 3.910718 3.503152 8.069703 4.428107 46 H 2.772560 4.832790 4.217940 8.602391 5.111443 47 H 2.706957 4.529953 4.431942 9.473574 5.616564 48 H 3.444957 5.740137 5.429863 10.267377 6.549846 21 22 23 24 25 21 C 0.000000 22 C 1.387765 0.000000 23 C 2.418517 1.405641 0.000000 24 C 2.792189 2.428780 1.404583 0.000000 25 C 2.418244 2.793773 2.419431 1.388827 0.000000 26 C 8.053876 9.093717 9.049915 7.936698 6.727035 27 C 8.747436 9.654588 9.412473 8.187815 7.104166 28 C 10.133879 11.043078 10.780846 9.537800 8.476985 29 C 10.877064 11.886170 11.752722 10.566293 9.424059 30 C 10.335896 11.444346 11.473457 10.381227 9.150678 31 C 8.972093 10.103276 10.189988 9.146490 7.884578 32 H 7.830217 8.248438 7.937594 7.151230 6.673401 33 H 9.069585 10.013686 10.042197 9.115222 8.073110 34 H 5.148482 6.027318 5.858807 4.727995 3.549663 35 H 6.822300 8.091491 8.418700 7.551102 6.174350 36 H 2.940039 4.264984 5.291503 5.297474 4.297254 37 H 1.084979 2.135809 3.396155 3.876878 3.406214 38 H 2.150594 1.084546 2.158892 3.410344 3.878277 39 H 3.876735 3.410637 2.158087 1.084559 2.150660 40 H 3.399147 3.877277 3.402157 2.146188 1.083522 41 H 8.323079 9.115293 8.740215 7.462782 6.481261 42 H 11.956057 12.954499 12.793687 11.588174 10.467489 43 H 11.048616 12.209630 12.324111 11.279873 10.016634 44 H 7.055840 8.206689 8.515150 7.731673 6.500959 45 H 5.378077 6.470977 6.761354 6.030675 4.843432 46 H 6.473757 7.459083 7.335481 6.168997 4.938832 47 H 6.823568 7.978209 8.128815 7.151501 5.838380 48 H 7.862421 8.963210 8.960047 7.837171 6.555006 26 27 28 29 30 26 C 0.000000 27 C 1.398005 0.000000 28 C 2.413118 1.389585 0.000000 29 C 2.832458 2.435898 1.389671 0.000000 30 C 2.450534 2.795529 2.389649 1.394594 0.000000 31 C 1.398305 2.385163 2.727739 2.398765 1.387518 32 H 5.615347 5.561434 6.382269 7.172733 7.215236 33 H 3.042630 3.472026 3.854757 3.890802 3.500922 34 H 3.210546 3.628375 5.017542 5.901102 5.656640 35 H 2.760934 4.045687 5.002628 5.055245 4.096790 36 H 7.316301 8.353766 9.641770 10.052965 9.215609 37 H 8.357450 9.189903 10.560107 11.188113 10.523295 38 H 10.071881 10.677084 12.066028 12.878508 12.390839 39 H 8.157661 8.224736 9.524492 10.647535 10.603941 40 H 5.907593 6.170474 7.524162 8.522254 8.340563 41 H 2.150454 1.081448 2.148975 3.409426 3.876811 42 H 3.915779 3.409221 2.147433 1.083647 2.170203 43 H 3.415506 3.878815 3.388974 2.170864 1.083973 44 H 2.733169 3.972985 4.902150 4.953895 4.023862 45 H 3.465994 4.491240 5.710682 6.128637 5.423858 46 H 3.343126 3.695489 4.800697 5.513144 5.284018 47 H 4.029730 4.760532 5.691457 6.022926 5.463498 48 H 2.683944 3.213329 3.975455 4.305117 3.920328 31 32 33 34 35 31 C 0.000000 32 H 6.487258 0.000000 33 H 3.047705 4.167456 0.000000 34 H 4.450386 4.854645 4.842902 0.000000 35 H 2.821698 7.141586 4.805882 3.539182 0.000000 36 H 7.849088 8.717156 8.573975 5.297224 5.226312 37 H 9.139733 8.319935 9.274717 5.687682 6.840389 38 H 11.036000 9.014423 10.865558 7.052781 8.963672 39 H 9.443561 7.170123 9.363625 4.999210 8.085127 40 H 7.130276 6.297118 7.466283 2.754227 5.626252 41 H 3.373412 5.186100 4.016900 3.191378 4.534500 42 H 3.394550 7.946193 4.653205 6.953875 6.064020 43 H 2.135921 8.016836 4.052509 6.574139 4.562810 44 H 2.791531 5.177473 2.742074 3.623983 2.606037 45 H 4.101557 4.599471 3.821562 2.526044 3.062780 46 H 4.282259 7.317048 6.162347 2.698485 3.063322 47 H 4.465133 8.551656 6.812292 3.958873 2.528103 48 H 3.114584 7.832419 5.678830 3.791106 2.480966 36 37 38 39 40 36 H 0.000000 37 H 2.320470 0.000000 38 H 4.727828 2.462079 0.000000 39 H 6.311649 4.961372 4.304717 0.000000 40 H 4.766336 4.301857 4.961791 2.477335 0.000000 41 H 8.273502 8.876731 10.159871 7.395739 5.501694 42 H 11.117592 12.271684 13.951216 11.629440 9.546763 43 H 9.708661 11.151091 13.123601 11.556738 9.250255 44 H 6.017677 7.075846 9.016409 8.241602 6.057425 45 H 4.816213 5.494120 7.295325 6.595981 4.526574 46 H 5.846407 6.913063 8.486468 6.390620 4.054309 47 H 5.426008 7.015646 8.911575 7.563995 5.172841 48 H 6.740677 8.147101 9.955458 8.097239 5.711560 41 42 43 44 45 41 H 0.000000 42 H 4.290664 0.000000 43 H 4.960189 2.535915 0.000000 44 H 4.461872 5.950730 4.498236 0.000000 45 H 4.572366 7.184191 6.067340 1.775058 0.000000 46 H 3.533596 6.475984 6.118228 4.772490 4.395146 47 H 4.927972 6.945001 6.044720 4.953161 4.849382 48 H 3.563765 5.208625 4.622484 4.450669 4.753085 46 47 48 46 H 0.000000 47 H 1.778630 0.000000 48 H 1.773141 1.774393 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320841 0.0727624 0.0651004 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8722742997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8136300479 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000560 0.000230 -0.000349 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120171 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002796 0.000001873 -0.000023222 2 9 0.000002496 0.000002690 -0.000002736 3 9 0.000005582 -0.000000225 -0.000003168 4 8 0.000007077 0.000020300 0.000016908 5 7 -0.000013868 0.000030939 0.000006042 6 7 0.000007748 -0.000011022 -0.000017319 7 7 0.000005428 0.000001492 -0.000001181 8 7 -0.000007206 -0.000000908 0.000000321 9 7 0.027139026 -0.015852484 0.024749711 10 6 -0.000001656 -0.000000742 -0.000002027 11 6 -0.000004107 -0.000001228 0.000004249 12 6 -0.000000300 -0.000008434 -0.000007992 13 6 0.000000228 -0.000026612 0.000002699 14 6 -0.000010504 -0.000000223 -0.000005039 15 6 -0.000002282 0.000003772 -0.000002854 16 6 -0.000022139 0.000016189 0.000001961 17 6 0.000025281 -0.000005975 -0.000004953 18 6 -0.000036759 0.000007415 -0.000006564 19 6 -0.026549070 0.015511257 -0.024212428 20 6 0.000076632 -0.000038584 0.000069754 21 6 -0.000063127 0.000035796 -0.000128591 22 6 0.000402948 -0.000165008 -0.000155749 23 6 -0.000764637 0.000445168 -0.000701434 24 6 -0.000074709 -0.000030095 0.000459935 25 6 -0.000115235 0.000073376 -0.000039090 26 6 0.000023262 0.000009751 0.000006628 27 6 -0.000005341 -0.000007525 -0.000004188 28 6 -0.000005421 0.000000486 0.000002834 29 6 0.000003790 0.000003927 0.000001411 30 6 -0.000002606 -0.000003791 -0.000001523 31 6 -0.000000359 0.000001237 0.000001565 32 1 -0.000000537 0.000001004 0.000000815 33 1 -0.000002459 0.000003907 0.000003863 34 1 -0.000015724 -0.000024370 0.000000562 35 1 0.000007312 0.000006432 -0.000004747 36 1 0.000004069 0.000007310 -0.000000125 37 1 -0.000011671 0.000001960 -0.000010753 38 1 -0.000008324 0.000000780 0.000017795 39 1 0.000015273 -0.000004028 -0.000010552 40 1 -0.000011881 0.000002927 -0.000005507 41 1 0.000001322 0.000002869 0.000002409 42 1 -0.000001328 -0.000003076 -0.000001574 43 1 0.000000514 0.000000602 0.000000001 44 1 -0.000012317 -0.000015033 0.000001479 45 1 0.000016082 0.000007093 0.000003870 46 1 0.000003875 0.000003218 -0.000004138 47 1 0.000004321 -0.000003072 0.000005657 48 1 -0.000005903 -0.000001335 -0.000003018 ------------------------------------------------------------------- Cartesian Forces: Max 0.027139026 RMS 0.004665061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004780 RMS 0.002481826 Search for a local minimum. Step number 178 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312013 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31654 -0.00002 0.00000 -0.00002 -0.00002 3.31652 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58095 -0.00000 0.00000 -0.00000 -0.00000 2.58095 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66330 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00001 0.00000 0.00001 0.00001 1.84284 R7 2.57169 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55918 -0.00000 0.00000 -0.00000 -0.00000 2.55918 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50379 0.00000 0.00000 0.00000 0.00000 2.50379 R11 2.57878 -0.00000 0.00000 -0.00000 -0.00000 2.57878 R12 2.49802 0.00000 0.00000 0.00000 0.00000 2.49802 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61738 0.00000 0.00000 0.00000 0.00000 2.61739 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94981 -0.00000 0.00000 -0.00000 -0.00000 2.94981 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97288 -0.00001 0.00000 -0.00001 -0.00001 2.97287 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91131 -0.00000 0.00000 -0.00000 -0.00000 2.91131 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78236 0.00005 0.00000 0.00007 0.00007 2.78242 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65637 -0.00012 0.00000 -0.00014 -0.00014 2.65622 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62250 0.00012 0.00000 0.00015 0.00015 2.62265 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65428 -0.00034 0.00000 -0.00043 -0.00043 2.65385 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64185 -0.00000 0.00000 -0.00000 -0.00000 2.64185 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86820 -0.00001 0.00000 -0.00001 -0.00001 1.86820 A3 1.91206 -0.00000 0.00000 -0.00000 -0.00000 1.91206 A4 2.10179 0.00000 0.00000 0.00001 0.00001 2.10180 A5 2.26496 -0.00000 0.00000 -0.00000 -0.00000 2.26496 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96722 0.00001 0.00000 0.00002 0.00002 1.96723 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95467 0.00000 0.00000 0.00000 0.00000 1.95467 A16 1.90937 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A17 1.85675 0.00000 0.00000 0.00000 0.00000 1.85676 A18 1.92418 -0.00000 0.00000 -0.00000 -0.00000 1.92418 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.90111 0.00000 0.00000 0.00000 0.00000 1.90111 A21 1.91833 0.00000 0.00000 0.00000 0.00000 1.91833 A22 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A23 1.86769 0.00000 0.00000 0.00000 0.00000 1.86770 A24 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91655 A25 1.90695 -0.00000 0.00000 -0.00000 -0.00000 1.90695 A26 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A27 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A28 1.92618 -0.00001 0.00000 -0.00001 -0.00001 1.92618 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91505 0.00000 0.00000 0.00001 0.00001 1.91506 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90624 A32 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89423 -0.00000 0.00000 -0.00000 -0.00000 1.89423 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98101 A40 2.13908 0.00001 0.00000 0.00001 0.00001 2.13909 A41 2.16307 -0.00001 0.00000 -0.00001 -0.00001 2.16306 A42 1.93157 0.00001 0.00000 0.00002 0.00002 1.93159 A43 2.11024 -0.00001 0.00000 -0.00001 -0.00001 2.11024 A44 2.24106 -0.00001 0.00000 -0.00001 -0.00001 2.24105 A45 1.98857 -0.00002 0.00000 -0.00002 -0.00002 1.98855 A46 2.08396 0.00001 0.00000 0.00001 0.00001 2.08397 A47 2.21061 0.00001 0.00000 0.00001 0.00001 2.21062 A48 2.11816 0.00003 0.00000 0.00004 0.00004 2.11820 A49 2.09338 0.00004 0.00000 0.00005 0.00005 2.09342 A50 2.07165 -0.00007 0.00000 -0.00009 -0.00009 2.07156 A51 2.11033 -0.00002 0.00000 -0.00003 -0.00003 2.11030 A52 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09623 A53 2.07643 0.00003 0.00000 0.00003 0.00003 2.07646 A54 2.09345 0.00007 0.00000 0.00009 0.00009 2.09353 A55 2.10125 -0.00004 0.00000 -0.00005 -0.00005 2.10120 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09967 0.00001 0.00000 0.00001 0.00001 2.09968 A59 2.08738 -0.00002 0.00000 -0.00002 -0.00002 2.08736 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09976 -0.00004 0.00000 -0.00005 -0.00005 2.09971 A63 2.10875 -0.00002 0.00000 -0.00003 -0.00003 2.10872 A64 2.08063 -0.00000 0.00000 -0.00000 -0.00000 2.08063 A65 2.09379 0.00002 0.00000 0.00003 0.00003 2.09383 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13486 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 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0.00000 -0.00000 -0.00000 0.01296 D29 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 D30 0.90212 0.00002 0.00000 0.00003 0.00003 0.90215 D31 3.02275 0.00002 0.00000 0.00002 0.00002 3.02277 D32 -1.14237 0.00002 0.00000 0.00002 0.00002 -1.14235 D33 3.03245 0.00002 0.00000 0.00002 0.00002 3.03247 D34 -1.13010 0.00001 0.00000 0.00002 0.00002 -1.13009 D35 0.98796 0.00002 0.00000 0.00002 0.00002 0.98798 D36 -1.15631 0.00002 0.00000 0.00002 0.00002 -1.15629 D37 0.96432 0.00001 0.00000 0.00002 0.00002 0.96434 D38 3.08238 0.00002 0.00000 0.00002 0.00002 3.08240 D39 -1.01843 -0.00000 0.00000 -0.00000 -0.00000 -1.01843 D40 1.10918 -0.00000 0.00000 -0.00000 -0.00000 1.10917 D41 -3.10796 -0.00000 0.00000 -0.00000 -0.00000 -3.10797 D42 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D43 -1.00748 -0.00000 0.00000 -0.00000 -0.00000 -1.00748 D44 1.05857 0.00000 0.00000 0.00000 0.00000 1.05857 D45 1.04318 -0.00000 0.00000 -0.00000 -0.00000 1.04318 D46 -3.11240 -0.00000 0.00000 -0.00000 -0.00000 -3.11240 D47 -1.04636 0.00000 0.00000 0.00000 0.00000 -1.04636 D48 -0.03505 0.00000 0.00000 0.00001 0.00001 -0.03505 D49 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14025 D50 2.04117 0.00001 0.00000 0.00001 0.00001 2.04118 D51 -1.06403 0.00000 0.00000 0.00000 0.00000 -1.06403 D52 -2.13137 0.00001 0.00000 0.00001 0.00001 -2.13137 D53 1.04661 0.00000 0.00000 0.00000 0.00000 1.04661 D54 0.99850 -0.00001 0.00000 -0.00001 -0.00001 0.99849 D55 3.09745 -0.00001 0.00000 -0.00001 -0.00001 3.09744 D56 -1.08886 -0.00001 0.00000 -0.00001 -0.00001 -1.08887 D57 -1.13558 -0.00000 0.00000 -0.00000 -0.00000 -1.13558 D58 0.96337 -0.00000 0.00000 -0.00000 -0.00000 0.96336 D59 3.06024 -0.00000 0.00000 -0.00000 -0.00000 3.06024 D60 3.07522 -0.00000 0.00000 -0.00001 -0.00001 3.07522 D61 -1.10901 -0.00001 0.00000 -0.00001 -0.00001 -1.10902 D62 0.98786 -0.00001 0.00000 -0.00001 -0.00001 0.98785 D63 2.35432 0.00001 0.00000 0.00001 0.00001 2.35433 D64 -0.79624 0.00000 0.00000 0.00001 0.00001 -0.79624 D65 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-0.00000 0.00903 D84 -3.13887 -0.00000 0.00000 -0.00000 -0.00000 -3.13887 D85 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D86 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D87 -3.11394 -0.00000 0.00000 -0.00000 -0.00000 -3.11394 D88 0.01754 -0.00000 0.00000 -0.00000 -0.00000 0.01754 D89 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D90 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D91 0.00967 -0.00000 0.00000 -0.00000 -0.00000 0.00967 D92 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D93 3.13879 0.00000 0.00000 0.00000 0.00000 3.13880 D94 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D95 -0.00569 0.00000 0.00000 0.00000 0.00000 -0.00569 D96 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D100 0.00420 0.00000 0.00000 0.00000 0.00000 0.00420 D101 -3.10816 -0.00000 0.00000 -0.00001 -0.00001 -3.10816 D102 0.02110 -0.00000 0.00000 -0.00001 -0.00001 0.02110 D103 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D104 3.12816 -0.00000 0.00000 -0.00000 -0.00000 3.12816 D105 -0.02625 0.00000 0.00000 0.00001 0.00001 -0.02624 D106 3.10555 0.00001 0.00000 0.00001 0.00001 3.10555 D107 -3.13266 0.00000 0.00000 0.00000 0.00000 -3.13266 D108 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00238 -0.00000 0.00000 -0.00000 -0.00000 0.00238 D111 0.01286 0.00000 0.00000 0.00000 0.00000 0.01286 D112 -3.12681 -0.00000 0.00000 -0.00000 -0.00000 -3.12681 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D115 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D117 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D118 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D119 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D120 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D121 3.13357 -0.00000 0.00000 -0.00000 -0.00000 3.13357 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032638 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.386977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012703 7.923573 6.658852 2 9 0 -2.050822 10.792392 2.834504 3 9 0 2.376226 9.528679 -0.065141 4 8 0 1.080318 8.396962 4.427402 5 7 0 1.116755 11.146847 5.106473 6 7 0 2.111772 10.852690 5.987044 7 7 0 2.784777 12.455224 4.521435 8 7 0 -0.512333 7.354935 6.481485 9 7 0 3.797328 4.318484 12.037657 10 6 0 3.081535 11.665445 5.594002 11 6 0 1.544538 12.095114 4.239404 12 6 0 -0.120781 10.396277 5.121334 13 6 0 -0.070135 9.166376 4.161434 14 6 0 -1.365377 8.292680 4.345529 15 6 0 -1.340433 7.063998 3.416468 16 6 0 -1.496243 7.844146 5.778986 17 6 0 -2.218182 7.248200 8.039226 18 6 0 -0.891487 7.016952 7.770052 19 6 0 3.001214 4.783704 11.311433 20 6 0 0.107465 6.452910 8.693035 21 6 0 -0.129750 6.387631 10.076947 22 6 0 0.812223 5.840272 10.936714 23 6 0 2.026192 5.349088 10.426597 24 6 0 2.277797 5.419380 9.046754 25 6 0 1.327291 5.965512 8.193916 26 6 0 0.044011 9.657283 2.718721 27 6 0 1.171486 9.351838 1.950657 28 6 0 1.279116 9.838639 0.653588 29 6 0 0.299071 10.634122 0.072296 30 6 0 -0.830634 10.947271 0.827675 31 6 0 -0.935145 10.457231 2.121564 32 1 0 4.035175 11.695076 6.102465 33 1 0 0.925962 12.478458 3.440364 34 1 0 0.968690 8.014254 5.317386 35 1 0 -2.229512 8.913709 4.097476 36 1 0 -2.764408 7.040886 8.947307 37 1 0 -1.050395 6.785672 10.490667 38 1 0 0.621792 5.797161 12.003553 39 1 0 3.215681 5.043843 8.652240 40 1 0 1.520009 6.014030 7.128772 41 1 0 1.961377 8.746586 2.374064 42 1 0 0.425201 10.995204 -0.941608 43 1 0 -1.629737 11.563278 0.431486 44 1 0 -0.947129 11.054481 4.848447 45 1 0 -0.262688 10.057511 6.147840 46 1 0 -0.443720 6.472683 3.611407 47 1 0 -2.221785 6.438692 3.582192 48 1 0 -1.328968 7.377628 2.369859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876574 0.000000 3 F 8.765215 5.440925 0.000000 4 O 4.685753 4.251993 4.810728 0.000000 5 N 5.463680 3.914209 5.563302 2.832726 0.000000 6 N 5.940647 5.222004 6.200958 3.086580 1.360879 7 N 7.662583 5.384585 5.456030 4.402671 2.199185 8 N 2.570342 5.242474 7.478452 2.800288 4.350078 9 N 9.397061 12.681104 13.253053 9.051636 10.092241 10 C 7.230162 5.892210 6.090085 4.006097 2.089734 11 C 6.635052 4.073995 5.080098 3.731912 1.354259 12 C 4.103832 3.018535 5.821280 2.433402 1.447437 13 C 4.054672 2.885792 4.896925 1.409354 2.494810 14 C 2.863806 3.000265 5.914499 2.449286 3.858275 15 C 3.748121 3.839825 5.657721 2.942587 5.056041 16 C 1.755028 4.203533 7.210235 2.961596 4.264724 17 C 1.729978 6.299083 9.591138 5.024443 5.909509 18 C 2.560524 6.321206 8.853077 4.118951 5.308835 19 C 8.226329 11.553602 12.342279 8.008455 9.085279 20 C 4.004523 7.603400 9.555798 4.787630 5.992924 21 C 4.727993 8.691687 10.909081 6.117110 6.993535 22 C 6.104941 9.917981 11.708599 6.998549 7.889499 23 C 6.798113 10.192717 11.299030 6.795187 7.921162 24 C 6.321586 9.284302 9.996132 5.624799 7.048241 25 C 5.002596 7.964528 9.055851 4.489941 6.035135 26 C 5.279572 2.385415 3.633958 2.362611 3.011801 27 C 6.458674 3.638633 2.355019 2.656006 3.631009 28 C 7.625639 4.093229 1.347700 4.044703 4.643916 29 C 7.854784 3.629992 2.357003 4.958042 5.125860 30 C 6.921473 2.353765 3.618490 4.807686 4.705345 31 C 5.596664 1.365778 4.075422 3.691029 3.687215 32 H 8.012888 6.966618 6.744239 4.734403 3.132049 33 H 6.827790 3.474352 4.805520 4.201985 2.141380 34 H 4.202291 4.795853 5.765955 0.975191 3.143175 35 H 2.855591 2.270789 6.238461 3.366133 4.147588 36 H 2.465322 7.207591 10.669557 6.086904 6.831863 37 H 4.452895 8.698936 11.432012 6.625660 7.259885 38 H 6.804191 10.778064 12.753652 8.022922 8.742645 39 H 7.145573 9.727689 9.839267 5.801072 7.363736 40 H 4.940917 7.350123 8.052220 3.628924 5.531556 41 H 6.616511 4.527147 2.594897 2.261570 3.733724 42 H 8.889381 4.520049 2.593335 6.000526 6.089378 43 H 7.344394 2.558529 4.520395 5.773846 5.438027 44 H 4.164942 2.311449 6.125039 3.369010 2.082001 45 H 3.518153 3.836101 6.770869 2.742444 2.043028 46 H 4.241660 4.673996 5.550514 2.586771 5.149574 47 H 3.506603 4.420744 6.632704 3.931041 5.969591 48 H 4.639879 3.521020 4.927952 3.328240 5.260954 6 7 8 9 10 6 N 0.000000 7 N 2.273557 0.000000 8 N 4.400532 6.381667 0.000000 9 N 9.063491 11.123192 7.659261 0.000000 10 C 1.324950 1.364630 5.681902 9.798515 0.000000 11 C 2.218021 1.321898 5.632667 11.241165 2.093302 12 C 2.437634 3.611289 3.354562 10.006333 3.476929 13 C 3.307147 4.369971 2.976490 10.024681 4.269733 14 C 4.619392 5.880603 2.483819 10.080506 5.719201 15 C 5.734088 6.877764 3.188217 10.404776 6.743054 16 C 4.702382 6.416432 1.304189 8.923181 5.965953 17 C 5.996024 8.032282 2.312546 7.794681 7.319712 18 C 5.187636 7.324154 1.385062 6.890514 6.490654 19 C 8.122366 10.247104 6.502664 1.173725 8.947281 20 C 5.540550 7.784473 2.467540 5.418244 6.754230 21 C 6.456662 8.727764 3.742913 4.852597 7.633117 22 C 7.163268 9.423607 4.888530 3.526864 8.223564 23 C 7.071534 9.270575 5.102102 2.606642 8.022724 24 C 6.237808 8.380849 4.255797 3.530786 7.181979 25 C 5.419428 7.597877 2.871782 4.856762 6.505856 26 C 4.048032 4.311618 4.446203 11.376851 4.639667 27 C 4.407846 4.340808 5.229844 11.574856 4.719643 28 C 5.492482 4.906503 6.583498 12.900021 5.567192 29 C 6.190145 5.412023 7.244939 13.974798 6.268571 30 C 5.940183 5.384141 6.706098 13.821091 6.207955 31 C 4.937816 4.856869 5.367674 12.586081 5.445304 32 H 2.102954 2.154293 6.297643 9.470860 1.081130 33 H 3.245742 2.150453 6.129240 12.196039 3.153671 34 H 3.132378 4.863530 1.995810 8.174470 4.227508 35 H 5.116332 6.153467 3.325955 10.976583 6.165944 36 H 6.860768 8.927309 3.354213 7.747137 8.173509 37 H 6.842701 9.082075 4.084986 5.655141 8.053717 38 H 7.998550 10.246482 5.848601 3.503096 9.031580 39 H 6.485722 8.495752 4.894018 3.510770 7.294959 40 H 5.006631 7.063060 2.519409 5.670822 6.060724 41 H 4.184724 4.363850 4.992678 10.787208 4.488039 42 H 7.132394 6.127324 8.320627 14.980359 7.086574 43 H 6.735580 6.083682 7.453940 14.718808 6.989857 44 H 3.270168 3.999517 4.067247 10.934728 4.142375 45 H 2.509228 4.204909 2.734512 9.171157 3.751802 46 H 5.599879 6.858727 3.003402 9.676195 6.582012 47 H 6.636747 7.883305 3.488213 10.593390 7.713076 48 H 6.082661 6.879982 4.192001 11.362377 6.944999 11 12 13 14 15 11 C 0.000000 12 C 2.537151 0.000000 13 C 3.345258 1.560971 0.000000 14 C 4.789297 2.564373 1.573177 0.000000 15 C 5.857679 3.936776 2.566832 1.540597 0.000000 16 C 5.448613 2.972840 2.529536 1.507683 2.492870 17 C 7.217291 4.777403 4.830195 3.932126 4.708956 18 C 6.647362 4.362286 4.279810 3.685026 4.376924 19 C 10.275807 8.919931 8.931041 8.938895 9.294090 20 C 7.330380 5.325344 5.284870 4.945182 5.505634 21 C 8.333997 6.373965 6.535922 6.164831 6.803324 22 C 9.193112 7.446229 7.599076 7.362063 7.917420 23 C 9.166363 7.630821 7.630108 7.559555 7.963479 24 C 8.259159 6.777286 6.589318 6.605308 6.891769 25 C 7.297765 5.582952 5.334720 5.241779 5.580988 26 C 3.241462 2.519091 1.528215 2.548533 3.021368 27 C 3.592087 3.579665 2.542351 3.645943 3.700345 28 C 4.245021 4.715021 3.818035 4.797266 4.711069 29 C 4.588080 5.072044 4.360234 5.149102 5.159190 30 C 4.312641 4.386683 3.855371 4.439380 4.694843 31 C 3.649210 3.108943 2.564297 3.133114 3.654458 32 H 3.135969 4.463348 5.197643 6.620354 7.586740 33 H 1.080765 2.873466 3.532992 4.856983 5.869710 34 H 4.259937 2.626675 1.934624 2.543599 3.138237 35 H 4.938110 2.773632 2.175049 1.092674 2.162328 36 H 8.141043 5.734586 5.889092 4.969974 5.711254 37 H 8.602449 6.536848 6.832851 6.335061 7.085611 38 H 10.039805 8.310730 8.563248 8.295890 8.899058 39 H 8.484472 7.228266 6.925259 7.077344 7.228590 40 H 6.732653 5.091767 4.612043 4.611305 4.802683 41 H 3.855630 3.821564 2.738239 3.893584 3.849631 42 H 5.413465 6.116868 5.443437 6.201905 6.129002 43 H 4.985891 5.062955 4.700001 5.107488 5.407156 44 H 2.768078 1.091123 2.192270 2.838204 4.257841 45 H 3.325660 1.090236 2.185637 2.752976 4.193215 46 H 5.996605 4.216486 2.774540 2.168127 1.091673 47 H 6.827315 4.737685 3.522127 2.180228 1.093276 48 H 5.831544 4.259410 2.827370 2.177595 1.092650 16 17 18 19 20 16 C 0.000000 17 C 2.446432 0.000000 18 C 2.239268 1.373335 0.000000 19 C 7.758955 6.634996 5.716808 0.000000 20 C 3.605426 2.543342 1.472395 4.244530 0.000000 21 C 4.739326 3.042111 2.509592 3.728199 1.405612 22 C 5.995555 4.422788 3.783511 2.459356 2.430248 23 C 6.342961 5.226938 4.283906 1.432920 2.811614 24 C 5.549880 4.957169 3.771812 2.460932 2.429741 25 C 4.163351 3.773539 2.491618 3.730630 1.405223 26 C 3.876219 6.263304 5.776024 10.311718 6.779710 27 C 4.903674 7.279136 6.600978 10.575438 7.415901 28 C 6.160383 8.572579 7.957229 11.920891 8.801626 29 C 6.601017 9.015154 8.588178 12.955584 9.583130 30 C 5.881148 8.222827 7.977951 12.750756 9.107315 31 C 4.529877 6.852940 6.613838 11.495109 7.765685 32 H 6.747658 7.913926 6.995548 8.716048 7.044023 33 H 5.728270 7.641385 7.202594 11.201323 8.035403 34 H 2.513545 4.260447 3.235806 7.106068 3.817658 35 H 2.123470 4.279187 4.344630 9.821334 5.712806 36 H 3.505956 1.079793 2.212314 6.627696 2.942453 37 H 4.849647 2.754491 2.735048 4.593154 2.163990 38 H 6.886323 5.087913 4.658372 2.677270 3.413806 39 H 6.188660 5.895918 4.641147 2.680480 3.412937 40 H 3.777435 4.040566 2.689313 4.604598 2.152862 41 H 4.935891 7.197773 6.344064 9.831697 6.973330 42 H 7.667301 10.083794 9.667118 13.976966 10.656441 43 H 6.515023 8.766064 8.664217 13.630172 9.868481 44 H 3.387282 5.126834 4.984026 9.832713 6.088307 45 H 2.560605 3.910694 3.503136 8.070241 4.428113 46 H 2.772564 4.832776 4.217944 8.602942 5.111471 47 H 2.706957 4.529952 4.431958 9.474169 5.616612 48 H 3.444963 5.740137 5.429877 10.267943 6.549885 21 22 23 24 25 21 C 0.000000 22 C 1.387845 0.000000 23 C 2.418452 1.405419 0.000000 24 C 2.791968 2.428375 1.404355 0.000000 25 C 2.418048 2.793551 2.419361 1.388905 0.000000 26 C 8.053838 9.093687 9.049914 7.936852 6.727090 27 C 8.747361 9.654501 9.412444 8.187963 7.104207 28 C 10.133807 11.042989 10.780811 9.537947 8.477026 29 C 10.877022 11.886123 11.752706 10.566446 9.424110 30 C 10.335888 11.444347 11.473465 10.381386 9.150740 31 C 8.972092 10.103291 10.190006 9.146650 7.884644 32 H 7.830203 8.248401 7.937613 7.151333 6.673432 33 H 9.069561 10.013676 10.042204 9.115352 8.073151 34 H 5.148388 6.027233 5.858794 4.728141 3.549699 35 H 6.822327 8.091560 8.418748 7.551259 6.174425 36 H 2.940111 4.265150 5.291534 5.297453 4.297212 37 H 1.084983 2.135904 3.396066 3.876661 3.406041 38 H 2.150646 1.084559 2.158680 3.409946 3.878068 39 H 3.876527 3.410239 2.157870 1.084572 2.150710 40 H 3.398973 3.877058 3.402062 2.146278 1.083525 41 H 8.322973 9.115163 8.740165 7.462923 6.481289 42 H 11.956013 12.954445 12.793666 11.588326 10.467538 43 H 11.048629 12.209660 12.324132 11.280033 10.016701 44 H 7.055835 8.206723 8.515158 7.731772 6.500981 45 H 5.378065 6.471002 6.761360 6.030757 4.843440 46 H 6.473717 7.459052 7.335513 6.169206 4.938936 47 H 6.823567 7.978240 8.128864 7.151691 5.838479 48 H 7.862406 8.963212 8.960084 7.837373 6.555106 26 27 28 29 30 26 C 0.000000 27 C 1.398005 0.000000 28 C 2.413119 1.389585 0.000000 29 C 2.832461 2.435898 1.389670 0.000000 30 C 2.450536 2.795528 2.389648 1.394594 0.000000 31 C 1.398307 2.385162 2.727740 2.398766 1.387519 32 H 5.615311 5.561384 6.382200 7.172659 7.215173 33 H 3.042635 3.472068 3.854800 3.890817 3.500900 34 H 3.210551 3.628377 5.017544 5.901107 5.656647 35 H 2.760938 4.045686 5.002632 5.055257 4.096807 36 H 7.316286 8.353734 9.641747 10.052963 9.215625 37 H 8.357453 9.189871 10.560082 11.188122 10.523336 38 H 10.071866 10.677013 12.065957 12.878480 12.390860 39 H 8.157817 8.224888 9.524641 10.647689 10.604100 40 H 5.907657 6.170519 7.524205 8.522311 8.340635 41 H 2.150453 1.081449 2.148975 3.409426 3.876809 42 H 3.915781 3.409221 2.147432 1.083647 2.170203 43 H 3.415508 3.878814 3.388973 2.170864 1.083973 44 H 2.733177 3.972997 4.902171 4.953921 4.023887 45 H 3.465993 4.491233 5.710680 6.128645 5.423872 46 H 3.343119 3.695472 4.800678 5.513131 5.284013 47 H 4.029733 4.760527 5.691456 6.022932 5.463511 48 H 2.683953 3.213332 3.975457 4.305120 3.920334 31 32 33 34 35 31 C 0.000000 32 H 6.487212 0.000000 33 H 3.047673 4.167454 0.000000 34 H 4.450394 4.854701 4.842948 0.000000 35 H 2.821715 7.141588 4.805855 3.539166 0.000000 36 H 7.849101 8.717163 8.573939 5.297150 5.226322 37 H 9.139776 8.319951 9.274727 5.687614 6.840449 38 H 11.036033 9.014401 10.865562 7.052707 8.963752 39 H 9.443721 7.170203 9.363758 4.999356 8.085287 40 H 7.130354 6.297114 7.466328 2.754263 5.626348 41 H 3.373411 5.186059 4.016957 3.191376 4.534493 42 H 3.394551 7.946112 4.653223 6.953880 6.064033 43 H 2.135921 8.016770 4.052468 6.574147 4.562831 44 H 2.791549 5.177478 2.742057 3.623982 2.606025 45 H 4.101570 4.599490 3.821557 2.526034 3.062788 46 H 4.282260 7.317052 6.162354 2.698464 3.063319 47 H 4.465147 8.551661 6.812283 3.958842 2.528100 48 H 3.114595 7.832415 5.678834 3.791100 2.480964 36 37 38 39 40 36 H 0.000000 37 H 2.320546 0.000000 38 H 4.727985 2.462151 0.000000 39 H 6.311633 4.961168 4.304306 0.000000 40 H 4.766312 4.301714 4.961584 2.477403 0.000000 41 H 8.273450 8.876665 10.159757 7.395883 5.501719 42 H 11.117593 12.271693 13.951183 11.629591 9.546817 43 H 9.708693 11.151156 13.123651 11.556899 9.250334 44 H 6.017649 7.075877 9.016456 8.241699 6.057458 45 H 4.816186 5.494139 7.295359 6.596055 4.526585 46 H 5.846390 6.913048 8.486446 6.390837 4.054436 47 H 5.426006 7.015666 8.911611 7.564194 5.172967 48 H 6.740675 8.147118 9.955471 8.097450 5.711683 41 42 43 44 45 41 H 0.000000 42 H 4.290664 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.461878 5.950760 4.498263 0.000000 45 H 4.572349 7.184200 6.067360 1.775058 0.000000 46 H 3.533573 6.475968 6.118226 4.772479 4.395140 47 H 4.927960 6.945006 6.044738 4.953146 4.849378 48 H 3.563766 5.208625 4.622491 4.450668 4.753090 46 47 48 46 H 0.000000 47 H 1.778630 0.000000 48 H 1.773141 1.774394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319426 0.0727099 0.0650494 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0000856532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9414555644 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000514 -0.000243 0.000371 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157169 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001183 -0.000013573 0.000009291 2 9 -0.000000303 0.000000719 0.000002357 3 9 -0.000001940 0.000001461 0.000002582 4 8 0.000002255 0.000010530 0.000029844 5 7 -0.000020264 0.000027786 0.000005127 6 7 0.000009040 -0.000015445 -0.000012587 7 7 -0.000002858 -0.000002663 -0.000001498 8 7 0.000000794 -0.000011906 -0.000005066 9 7 -0.015868826 0.009271438 -0.014472973 10 6 0.000000910 -0.000001420 0.000000371 11 6 -0.000000785 0.000004783 -0.000000030 12 6 0.000005870 -0.000004009 -0.000009797 13 6 0.000004909 -0.000017336 0.000000459 14 6 -0.000011407 0.000003719 -0.000008057 15 6 -0.000003923 -0.000001888 -0.000000149 16 6 0.000009365 0.000007091 0.000003499 17 6 -0.000013284 0.000006083 0.000002616 18 6 0.000021691 -0.000007088 0.000003237 19 6 0.015523827 -0.009069260 0.014160011 20 6 -0.000043854 0.000025742 -0.000040763 21 6 0.000029352 -0.000038087 0.000072167 22 6 -0.000235756 0.000098416 0.000091408 23 6 0.000446092 -0.000262565 0.000410188 24 6 0.000042527 0.000015217 -0.000268906 25 6 0.000077854 -0.000018326 0.000026256 26 6 0.000020075 0.000009118 0.000003495 27 6 -0.000003850 -0.000009391 -0.000002795 28 6 0.000002823 -0.000001478 -0.000002033 29 6 0.000002060 0.000004398 0.000002037 30 6 -0.000001636 -0.000004116 -0.000001879 31 6 0.000002122 0.000000955 -0.000000282 32 1 -0.000000859 0.000000936 0.000000862 33 1 -0.000002299 0.000004482 0.000003568 34 1 -0.000007305 -0.000014437 -0.000014410 35 1 0.000006631 0.000007861 -0.000004397 36 1 -0.000000284 0.000008318 0.000003840 37 1 0.000003507 -0.000008083 0.000005983 38 1 0.000004111 -0.000000548 -0.000010429 39 1 -0.000008590 0.000003500 0.000006598 40 1 0.000006063 -0.000005195 0.000003207 41 1 0.000002170 0.000003180 0.000000835 42 1 -0.000001325 -0.000003084 -0.000001147 43 1 0.000000699 0.000000521 0.000000165 44 1 -0.000013018 -0.000015371 0.000001016 45 1 0.000017125 0.000009770 0.000006116 46 1 0.000003910 0.000003460 -0.000005116 47 1 0.000003934 -0.000004554 0.000003857 48 1 -0.000006170 0.000000336 0.000001318 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868826 RMS 0.002727946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393212 RMS 0.001451278 Search for a local minimum. Step number 179 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312011 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 0.00001 0.00000 0.00002 0.00002 3.31654 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58095 0.00000 0.00000 0.00000 0.00000 2.58095 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84284 -0.00001 0.00000 -0.00001 -0.00001 1.84283 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57169 R8 2.55918 0.00000 0.00000 0.00000 0.00000 2.55918 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50379 R11 2.57878 0.00000 0.00000 0.00000 0.00000 2.57878 R12 2.49802 -0.00000 0.00000 -0.00000 -0.00000 2.49802 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61739 -0.00000 0.00000 -0.00000 -0.00000 2.61738 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94981 0.00000 0.00000 0.00000 0.00000 2.94981 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97287 0.00000 0.00000 0.00001 0.00001 2.97288 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91131 0.00000 0.00000 0.00000 0.00000 2.91131 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78242 -0.00003 0.00000 -0.00007 -0.00007 2.78236 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65622 0.00007 0.00000 0.00015 0.00015 2.65637 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62265 -0.00007 0.00000 -0.00015 -0.00015 2.62250 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65385 0.00020 0.00000 0.00043 0.00043 2.65428 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R43 2.64185 0.00000 0.00000 0.00000 0.00000 2.64185 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55633 A2 1.86820 0.00000 0.00000 0.00000 0.00000 1.86820 A3 1.91206 0.00000 0.00000 0.00000 0.00000 1.91206 A4 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A5 2.26496 0.00000 0.00000 0.00000 0.00000 2.26496 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78653 A8 1.96723 -0.00001 0.00000 -0.00001 -0.00001 1.96722 A9 2.01419 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95467 0.00000 0.00000 0.00000 0.00000 1.95467 A16 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A17 1.85676 -0.00000 0.00000 -0.00000 -0.00000 1.85676 A18 1.92418 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.90111 0.00000 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-0.00001 -0.00001 0.02109 D103 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D104 3.12816 -0.00000 0.00000 -0.00000 -0.00000 3.12816 D105 -0.02624 0.00000 0.00000 0.00001 0.00001 -0.02623 D106 3.10555 0.00001 0.00000 0.00001 0.00001 3.10556 D107 -3.13266 0.00000 0.00000 0.00000 0.00000 -3.13266 D108 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00238 -0.00000 0.00000 -0.00000 -0.00000 0.00238 D111 0.01286 0.00000 0.00000 0.00000 0.00000 0.01286 D112 -3.12681 0.00000 0.00000 0.00000 0.00000 -3.12681 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D115 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D117 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D118 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D119 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D120 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00172 D121 3.13357 0.00000 0.00000 0.00000 0.00000 3.13357 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D123 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032680 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.638328D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012159 7.923123 6.659468 2 9 0 -2.050720 10.792029 2.835115 3 9 0 2.376117 9.528572 -0.064960 4 8 0 1.080701 8.396790 4.427715 5 7 0 1.117005 11.146698 5.106763 6 7 0 2.112155 10.852589 5.987201 7 7 0 2.784853 12.455211 4.521547 8 7 0 -0.511760 7.354643 6.481929 9 7 0 3.780035 4.329097 12.021060 10 6 0 3.081808 11.665426 5.594057 11 6 0 1.544607 12.095019 4.239661 12 6 0 -0.120464 10.396027 5.121754 13 6 0 -0.069823 9.166133 4.161844 14 6 0 -1.365002 8.292359 4.346041 15 6 0 -1.340063 7.063681 3.416972 16 6 0 -1.495738 7.843801 5.779503 17 6 0 -2.217530 7.247786 8.039780 18 6 0 -0.890829 7.016625 7.770509 19 6 0 3.001804 4.783797 11.311254 20 6 0 0.108187 6.452643 8.693404 21 6 0 -0.129029 6.387308 10.077391 22 6 0 0.812912 5.840044 10.937125 23 6 0 2.027087 5.348909 10.426838 24 6 0 2.278678 5.419283 9.046765 25 6 0 1.328077 5.965359 8.194122 26 6 0 0.044168 9.657047 2.719123 27 6 0 1.171587 9.351665 1.950953 28 6 0 1.279062 9.838468 0.653872 29 6 0 0.298911 10.633890 0.072672 30 6 0 -0.830738 10.946975 0.828161 31 6 0 -0.935093 10.456934 2.122061 32 1 0 4.035510 11.695115 6.102400 33 1 0 0.925903 12.478340 3.440711 34 1 0 0.969166 8.014054 5.317690 35 1 0 -2.229190 8.913343 4.098059 36 1 0 -2.763689 7.040437 8.947895 37 1 0 -1.049700 6.785261 10.491127 38 1 0 0.622510 5.796885 12.003954 39 1 0 3.216556 5.043852 8.652170 40 1 0 1.520699 6.013955 7.128967 41 1 0 1.961556 8.746462 2.374285 42 1 0 0.424919 10.994974 -0.941246 43 1 0 -1.629917 11.562933 0.432047 44 1 0 -0.946896 11.054163 4.848958 45 1 0 -0.262231 10.057247 6.148276 46 1 0 -0.443296 6.472420 3.611832 47 1 0 -2.221362 6.438318 3.582766 48 1 0 -1.328705 7.377319 2.370367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876542 0.000000 3 F 8.765211 5.440923 0.000000 4 O 4.685786 4.251981 4.810734 0.000000 5 N 5.463728 3.914161 5.563310 2.832741 0.000000 6 N 5.940733 5.221958 6.200915 3.086558 1.360881 7 N 7.662628 5.384515 5.456036 4.402695 2.199182 8 N 2.570348 5.242450 7.478473 2.800321 4.350131 9 N 9.370036 12.654990 13.231682 9.027259 10.068710 10 C 7.230239 5.892150 6.090043 4.006091 2.089733 11 C 6.635081 4.073931 5.080140 3.731953 1.354260 12 C 4.103866 3.018514 5.821289 2.433401 1.447433 13 C 4.054693 2.885776 4.896924 1.409355 2.494809 14 C 2.863809 3.000243 5.914485 2.449294 3.858278 15 C 3.748109 3.839814 5.657697 2.942597 5.056046 16 C 1.755039 4.203508 7.210234 2.961616 4.264755 17 C 1.729964 6.299049 9.591162 5.024495 5.909587 18 C 2.560506 6.321166 8.853102 4.118989 5.308903 19 C 8.225705 11.552999 12.341905 8.007962 9.084860 20 C 4.004468 7.603335 9.555825 4.787650 5.992985 21 C 4.727935 8.691665 10.909198 6.117214 6.993679 22 C 6.104812 9.917919 11.708746 6.998648 7.889624 23 C 6.798063 10.192661 11.299081 6.795197 7.921225 24 C 6.321499 9.284109 9.995964 5.624617 7.048148 25 C 5.002564 7.964419 9.055789 4.489864 6.035115 26 C 5.279578 2.385413 3.633953 2.362612 3.011787 27 C 6.458682 3.638633 2.355015 2.656011 3.631013 28 C 7.625634 4.093231 1.347696 4.044709 4.643917 29 C 7.854764 3.629994 2.357001 4.958045 5.125848 30 C 6.921446 2.353769 3.618487 4.807685 4.705319 31 C 5.596648 1.365781 4.075418 3.691025 3.687184 32 H 8.012982 6.966557 6.744170 4.734386 3.132048 33 H 6.827791 3.474288 4.805619 4.202046 2.141382 34 H 4.202331 4.795836 5.765952 0.975183 3.143216 35 H 2.855590 2.270757 6.238436 3.366138 4.147575 36 H 2.465314 7.207555 10.669583 6.086959 6.831945 37 H 4.452818 8.698894 11.432102 6.625753 7.260036 38 H 6.804060 10.777998 12.753796 8.023020 8.742784 39 H 7.145485 9.727480 9.839076 5.800870 7.363611 40 H 4.940865 7.349979 8.052134 3.628810 5.531486 41 H 6.616534 4.527147 2.594894 2.261581 3.733742 42 H 8.889355 4.520052 2.593334 6.000529 6.089369 43 H 7.344357 2.558535 4.520392 5.773844 5.437996 44 H 4.164933 2.311430 6.125067 3.369010 2.081997 45 H 3.518225 3.836096 6.770870 2.742429 2.043024 46 H 4.241659 4.673983 5.550492 2.586780 5.149586 47 H 3.506579 4.420735 6.632676 3.931052 5.969598 48 H 4.639861 3.521014 4.927922 3.328248 5.260948 6 7 8 9 10 6 N 0.000000 7 N 2.273557 0.000000 8 N 4.400604 6.381735 0.000000 9 N 9.041306 11.102558 7.632522 0.000000 10 C 1.324950 1.364632 5.681980 9.778323 0.000000 11 C 2.218025 1.321895 5.632724 11.218593 2.093304 12 C 2.437629 3.611282 3.354580 9.981079 3.476922 13 C 3.307127 4.369965 2.976507 9.999279 4.269716 14 C 4.619395 5.880598 2.483818 10.054092 5.719200 15 C 5.734083 6.877762 3.188213 10.379001 6.743048 16 C 4.702429 6.416464 1.304183 8.896289 5.965998 17 C 5.996153 8.032376 2.312568 7.767890 7.319841 18 C 5.187748 7.324249 1.385059 6.863451 6.490774 19 C 8.122022 10.246842 6.502058 1.147266 8.947041 20 C 5.540663 7.784584 2.467501 5.391215 6.754367 21 C 6.456880 8.727975 3.742936 4.826475 7.633367 22 C 7.163476 9.423832 4.888510 3.501670 8.223827 23 C 7.071641 9.270717 5.102060 2.579609 8.022879 24 C 6.237746 8.380817 4.255648 3.505568 7.181957 25 C 5.419437 7.597907 2.871709 4.830621 6.505896 26 C 4.047990 4.311590 4.446215 11.352082 4.639622 27 C 4.407804 4.340804 5.229866 11.551504 4.719602 28 C 5.492438 4.906492 6.583515 12.877150 5.567144 29 C 6.190099 5.411987 7.244945 13.951079 6.268514 30 C 5.940137 5.384086 6.706094 13.796250 6.207895 31 C 4.937770 4.856814 5.367670 12.560772 5.445246 32 H 2.102954 2.154294 6.297730 9.452725 1.081130 33 H 3.245747 2.150451 6.129287 12.172864 3.153674 34 H 3.132403 4.863582 1.995850 8.149543 4.227546 35 H 5.116328 6.153438 3.325952 10.949888 6.165928 36 H 6.860909 8.927410 3.354236 7.721142 8.173652 37 H 6.842941 9.082291 4.085002 5.630256 8.053985 38 H 7.998781 10.246728 5.848584 3.482048 9.031871 39 H 6.485614 8.495684 4.893878 3.489670 7.294892 40 H 5.006579 7.063038 2.519323 5.645876 6.060704 41 H 4.184688 4.363871 4.992714 10.764769 4.488012 42 H 7.132350 6.127290 8.320631 14.957008 7.086519 43 H 6.735534 6.083614 7.453929 14.693576 6.989793 44 H 3.270172 3.999511 4.067234 10.909144 4.142375 45 H 2.509228 4.204902 2.734531 9.145557 3.751799 46 H 5.599874 6.858740 3.003408 9.651190 6.582012 47 H 6.636751 7.883305 3.488199 10.567420 7.713077 48 H 6.082639 6.879965 4.191999 11.336964 6.944974 11 12 13 14 15 11 C 0.000000 12 C 2.537149 0.000000 13 C 3.345267 1.560972 0.000000 14 C 4.789297 2.564376 1.573181 0.000000 15 C 5.857687 3.936780 2.566836 1.540598 0.000000 16 C 5.448639 2.972855 2.529548 1.507684 2.492865 17 C 7.217357 4.777444 4.830226 3.932129 4.708948 18 C 6.647430 4.362307 4.279825 3.685013 4.376906 19 C 10.275446 8.919394 8.930499 8.938299 9.293511 20 C 7.330452 5.325340 5.284860 4.945140 5.505590 21 C 8.334153 6.374028 6.535982 6.164838 6.803327 22 C 9.193264 7.446254 7.599112 7.362034 7.917403 23 C 9.166457 7.630812 7.630096 7.559515 7.963439 24 C 8.259089 6.777136 6.589141 6.605133 6.891581 25 C 7.297765 5.582879 5.334636 5.241692 5.580899 26 C 3.241460 2.519094 1.528213 2.548528 3.021363 27 C 3.592119 3.579675 2.542354 3.645938 3.700334 28 C 4.245046 4.715031 3.818035 4.797253 4.711049 29 C 4.588077 5.072049 4.360230 5.149083 5.159164 30 C 4.312610 4.386682 3.855365 4.439359 4.694820 31 C 3.649174 3.108938 2.564289 3.133097 3.654445 32 H 3.135971 4.463341 5.197621 6.620353 7.586731 33 H 1.080765 2.873468 3.533019 4.856985 5.869727 34 H 4.259994 2.626686 1.934622 2.543600 3.138228 35 H 4.938083 2.773631 2.175049 1.092674 2.162331 36 H 8.141111 5.734629 5.889124 4.969979 5.711249 37 H 8.602603 6.536916 6.832900 6.335049 7.085583 38 H 10.039970 8.310763 8.563284 8.295856 8.899029 39 H 8.484374 7.228092 6.925064 7.077162 7.228401 40 H 6.732607 5.091648 4.611919 4.611190 4.802581 41 H 3.855685 3.821578 2.738246 3.893587 3.849628 42 H 5.413465 6.116875 5.443433 6.201883 6.128972 43 H 4.985845 5.062951 4.699993 5.107463 5.407131 44 H 2.768070 1.091124 2.192269 2.838186 4.257830 45 H 3.325656 1.090236 2.185638 2.752995 4.193230 46 H 5.996628 4.216489 2.774542 2.168129 1.091673 47 H 6.827320 4.737691 3.522133 2.180231 1.093277 48 H 5.831541 4.259410 2.827371 2.177591 1.092649 16 17 18 19 20 16 C 0.000000 17 C 2.446439 0.000000 18 C 2.239250 1.373345 0.000000 19 C 7.758336 6.634398 5.716204 0.000000 20 C 3.605373 2.543312 1.472360 4.243961 0.000000 21 C 4.739315 3.042058 2.509598 3.727704 1.405689 22 C 5.995496 4.422660 3.783455 2.459040 2.430267 23 C 6.342910 5.226907 4.283876 1.432346 2.811618 24 C 5.549730 4.957149 3.771751 2.460622 2.429758 25 C 4.163275 3.773562 2.491617 3.730142 1.405297 26 C 3.876222 6.263322 5.776033 10.311202 6.779700 27 C 4.903680 7.279164 6.601001 10.574987 7.415915 28 C 6.160382 8.572597 7.957245 11.920458 8.801638 29 C 6.601006 9.015152 8.588177 12.955112 9.583121 30 C 5.881131 8.222812 7.977937 12.750231 9.107286 31 C 4.529865 6.852932 6.613824 11.494560 7.765651 32 H 6.747710 7.914081 6.995690 8.715906 7.044195 33 H 5.728284 7.641420 7.202639 11.200929 8.035451 34 H 2.513566 4.260513 3.235857 7.105560 3.817687 35 H 2.123471 4.279180 4.344611 9.820725 5.712756 36 H 3.505967 1.079795 2.212331 6.627126 2.942438 37 H 4.849624 2.754425 2.735056 4.592728 2.164058 38 H 6.886263 5.087791 4.658327 2.677167 3.413838 39 H 6.188509 5.895900 4.641096 2.680386 3.412968 40 H 3.777338 4.040578 2.689311 4.604181 2.152928 41 H 4.935909 7.197820 6.344106 9.831289 6.973367 42 H 7.667287 10.083788 9.667116 13.976509 10.656433 43 H 6.515001 8.766035 8.664191 13.629624 9.868439 44 H 3.387265 5.126827 4.984007 9.832140 6.088264 45 H 2.560639 3.910761 3.503165 8.069668 4.428099 46 H 2.772565 4.832785 4.217942 8.602398 5.111447 47 H 2.706948 4.529925 4.431923 9.473564 5.616549 48 H 3.444955 5.740124 5.429859 10.267381 6.549846 21 22 23 24 25 21 C 0.000000 22 C 1.387765 0.000000 23 C 2.418517 1.405641 0.000000 24 C 2.792188 2.428779 1.404582 0.000000 25 C 2.418244 2.793772 2.419431 1.388827 0.000000 26 C 8.053900 9.093736 9.049911 7.936670 6.727005 27 C 8.747458 9.654606 9.412469 8.187785 7.104134 28 C 10.133900 11.043096 10.780841 9.537771 8.476954 29 C 10.877086 11.886189 11.752717 10.566264 9.424028 30 C 10.335919 11.444365 11.473453 10.381199 9.150649 31 C 8.972117 10.103294 10.189983 9.146463 7.884549 32 H 7.830501 8.248731 7.937812 7.151350 6.673500 33 H 9.069679 10.013789 10.042279 9.115269 8.073140 34 H 5.148504 6.027336 5.858804 4.727965 3.549624 35 H 6.822313 8.091500 8.418702 7.551094 6.174342 36 H 2.940029 4.264980 5.291510 5.297488 4.297269 37 H 1.084979 2.135808 3.396154 3.876877 3.406214 38 H 2.150594 1.084546 2.158892 3.410343 3.878277 39 H 3.876734 3.410637 2.158087 1.084559 2.150660 40 H 3.399147 3.877277 3.402157 2.146187 1.083522 41 H 8.323101 9.115310 8.740210 7.462753 6.481230 42 H 11.956078 12.954518 12.793683 11.588145 10.467457 43 H 11.048639 12.209649 12.324107 11.279845 10.016605 44 H 7.055845 8.206688 8.515118 7.731609 6.500889 45 H 5.378117 6.470997 6.761325 6.030602 4.843358 46 H 6.473752 7.459079 7.335487 6.169014 4.938851 47 H 6.823534 7.978179 8.128804 7.151508 5.838391 48 H 7.862415 8.963207 8.960051 7.837181 6.555017 26 27 28 29 30 26 C 0.000000 27 C 1.398005 0.000000 28 C 2.413118 1.389585 0.000000 29 C 2.832458 2.435898 1.389671 0.000000 30 C 2.450533 2.795529 2.389649 1.394594 0.000000 31 C 1.398305 2.385163 2.727739 2.398765 1.387518 32 H 5.615256 5.561324 6.382131 7.172586 7.215101 33 H 3.042670 3.472151 3.854882 3.890860 3.500897 34 H 3.210545 3.628374 5.017541 5.901101 5.656638 35 H 2.760927 4.045674 5.002610 5.055226 4.096774 36 H 7.316305 8.353764 9.641765 10.052960 9.215608 37 H 8.357497 9.189947 10.560151 11.188159 10.523342 38 H 10.071912 10.677115 12.066060 12.878541 12.390872 39 H 8.157614 8.224687 9.524442 10.647486 10.603895 40 H 5.907536 6.170415 7.524104 8.522198 8.340510 41 H 2.150454 1.081448 2.148975 3.409427 3.876811 42 H 3.915778 3.409221 2.147433 1.083647 2.170203 43 H 3.415506 3.878815 3.388974 2.170864 1.083973 44 H 2.733192 3.973023 4.902199 4.953945 4.023903 45 H 3.465996 4.491236 5.710684 6.128650 5.423877 46 H 3.343112 3.695460 4.800659 5.513108 5.283993 47 H 4.029729 4.760516 5.691433 6.022903 5.463485 48 H 2.683946 3.213318 3.975431 4.305089 3.920308 31 32 33 34 35 31 C 0.000000 32 H 6.487148 0.000000 33 H 3.047659 4.167456 0.000000 34 H 4.450384 4.854734 4.843012 0.000000 35 H 2.821689 7.141576 4.805821 3.539168 0.000000 36 H 7.849091 8.717338 8.573970 5.297219 5.226316 37 H 9.139781 8.320274 9.274833 5.687724 6.840413 38 H 11.036032 9.014767 10.865681 7.052810 8.963687 39 H 9.443516 7.170168 9.363654 4.999162 8.085113 40 H 7.130224 6.297118 7.466277 2.754144 5.626235 41 H 3.373412 5.186008 4.017057 3.191378 4.534490 42 H 3.394550 7.946037 4.653268 6.953874 6.063998 43 H 2.135921 8.016697 4.052436 6.574137 4.562795 44 H 2.791557 5.177481 2.742046 3.623985 2.606001 45 H 4.101573 4.599489 3.821552 2.526034 3.062815 46 H 4.282247 7.317047 6.162391 2.698451 3.063321 47 H 4.465134 8.551661 6.812291 3.958835 2.528109 48 H 3.114581 7.832383 5.678847 3.791089 2.480960 36 37 38 39 40 36 H 0.000000 37 H 2.320439 0.000000 38 H 4.727817 2.462076 0.000000 39 H 6.311667 4.961372 4.304717 0.000000 40 H 4.766356 4.301858 4.961790 2.477333 0.000000 41 H 8.273501 8.876773 10.159901 7.395688 5.501632 42 H 11.117585 12.271729 13.951250 11.629390 9.546707 43 H 9.708660 11.151139 13.123634 11.556693 9.250204 44 H 6.017642 7.075886 9.016428 8.241517 6.057323 45 H 4.816254 5.494211 7.295370 6.595876 4.526456 46 H 5.846403 6.913052 8.486459 6.390644 4.054343 47 H 5.425982 7.015597 8.911534 7.564017 5.172875 48 H 6.740664 8.147093 9.955451 8.097254 5.711579 41 42 43 44 45 41 H 0.000000 42 H 4.290664 0.000000 43 H 4.960189 2.535915 0.000000 44 H 4.461904 5.950785 4.498274 0.000000 45 H 4.572351 7.184206 6.067365 1.775059 0.000000 46 H 3.533569 6.475941 6.118205 4.772469 4.395146 47 H 4.927957 6.944969 6.044710 4.953133 4.849399 48 H 3.563760 5.208589 4.622464 4.450660 4.753101 46 47 48 46 H 0.000000 47 H 1.778630 0.000000 48 H 1.773141 1.774393 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320839 0.0727621 0.0651001 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8712425389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8125982196 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000560 0.000230 -0.000350 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120173 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002763 0.000002058 -0.000023163 2 9 0.000002446 0.000002591 -0.000002776 3 9 0.000005571 -0.000000245 -0.000003176 4 8 0.000006678 0.000019560 0.000016438 5 7 -0.000013263 0.000029921 0.000005382 6 7 0.000007561 -0.000010735 -0.000017020 7 7 0.000005400 0.000001550 -0.000001119 8 7 -0.000007234 -0.000001002 0.000000307 9 7 0.027138986 -0.015852544 0.024749718 10 6 -0.000001676 -0.000000681 -0.000001986 11 6 -0.000004239 -0.000000987 0.000004456 12 6 -0.000000552 -0.000008060 -0.000007685 13 6 0.000000304 -0.000025971 0.000002832 14 6 -0.000010305 -0.000000260 -0.000005185 15 6 -0.000002226 0.000003814 -0.000002901 16 6 -0.000022088 0.000015962 0.000001891 17 6 0.000025357 -0.000005618 -0.000004815 18 6 -0.000036773 0.000007381 -0.000006594 19 6 -0.026549056 0.015511258 -0.024212442 20 6 0.000076602 -0.000038632 0.000069762 21 6 -0.000063113 0.000035840 -0.000128579 22 6 0.000402962 -0.000164990 -0.000155747 23 6 -0.000764595 0.000445266 -0.000701423 24 6 -0.000074666 -0.000029998 0.000459949 25 6 -0.000115357 0.000073087 -0.000039128 26 6 0.000023036 0.000009406 0.000006503 27 6 -0.000005209 -0.000007269 -0.000004089 28 6 -0.000005363 0.000000587 0.000002875 29 6 0.000003643 0.000003664 0.000001299 30 6 -0.000002514 -0.000003625 -0.000001453 31 6 -0.000000404 0.000001172 0.000001536 32 1 -0.000000534 0.000000994 0.000000808 33 1 -0.000002395 0.000003774 0.000003749 34 1 -0.000015340 -0.000023709 0.000000882 35 1 0.000007170 0.000006321 -0.000004533 36 1 0.000003999 0.000006990 -0.000000239 37 1 -0.000011621 0.000002069 -0.000010747 38 1 -0.000008334 0.000000757 0.000017793 39 1 0.000015268 -0.000004041 -0.000010552 40 1 -0.000011846 0.000003018 -0.000005498 41 1 0.000001243 0.000002722 0.000002346 42 1 -0.000001222 -0.000002887 -0.000001494 43 1 0.000000497 0.000000572 -0.000000012 44 1 -0.000012206 -0.000014874 0.000001524 45 1 0.000015892 0.000006974 0.000003806 46 1 0.000003852 0.000003196 -0.000004100 47 1 0.000004294 -0.000003045 0.000005619 48 1 -0.000005868 -0.000001332 -0.000003017 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138986 RMS 0.004665061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004781 RMS 0.002481826 Search for a local minimum. Step number 180 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312014 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31654 -0.00002 0.00000 -0.00002 -0.00002 3.31652 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26919 R3 2.58095 -0.00000 0.00000 -0.00000 -0.00000 2.58095 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00001 0.00000 0.00001 0.00001 1.84284 R7 2.57169 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55918 -0.00000 0.00000 -0.00000 -0.00000 2.55918 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50379 0.00000 0.00000 0.00000 0.00000 2.50379 R11 2.57878 -0.00000 0.00000 -0.00000 -0.00000 2.57878 R12 2.49802 0.00000 0.00000 0.00000 0.00000 2.49802 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61738 0.00000 0.00000 0.00000 0.00000 2.61739 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94981 -0.00000 0.00000 -0.00000 -0.00000 2.94981 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97288 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91131 -0.00000 0.00000 -0.00000 -0.00000 2.91131 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78236 0.00005 0.00000 0.00007 0.00007 2.78242 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65637 -0.00012 0.00000 -0.00014 -0.00014 2.65622 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62250 0.00012 0.00000 0.00015 0.00015 2.62265 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65428 -0.00034 0.00000 -0.00043 -0.00043 2.65385 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64185 -0.00000 0.00000 -0.00000 -0.00000 2.64185 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55633 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86820 -0.00001 0.00000 -0.00001 -0.00001 1.86820 A3 1.91206 -0.00000 0.00000 -0.00000 -0.00000 1.91206 A4 2.10180 0.00000 0.00000 0.00001 0.00001 2.10180 A5 2.26496 -0.00000 0.00000 -0.00000 -0.00000 2.26495 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96722 0.00001 0.00000 0.00002 0.00002 1.96724 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95467 0.00000 0.00000 0.00000 0.00000 1.95468 A16 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A17 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A18 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A19 1.91600 -0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.90111 0.00000 0.00000 0.00000 0.00000 1.90112 A21 1.91833 0.00000 0.00000 0.00000 0.00000 1.91833 A22 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A23 1.86770 0.00000 0.00000 0.00000 0.00000 1.86770 A24 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91655 A25 1.90695 -0.00000 0.00000 -0.00000 -0.00000 1.90695 A26 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A27 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A28 1.92619 -0.00001 0.00000 -0.00001 -0.00001 1.92618 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91505 0.00000 0.00000 0.00001 0.00001 1.91506 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90624 A32 1.89260 0.00000 0.00000 0.00000 0.00000 1.89260 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98101 A40 2.13908 0.00001 0.00000 0.00001 0.00001 2.13909 A41 2.16307 -0.00001 0.00000 -0.00001 -0.00001 2.16306 A42 1.93157 0.00001 0.00000 0.00002 0.00002 1.93159 A43 2.11024 -0.00001 0.00000 -0.00001 -0.00001 2.11023 A44 2.24106 -0.00001 0.00000 -0.00001 -0.00001 2.24105 A45 1.98857 -0.00002 0.00000 -0.00002 -0.00002 1.98854 A46 2.08396 0.00001 0.00000 0.00001 0.00001 2.08397 A47 2.21061 0.00001 0.00000 0.00001 0.00001 2.21062 A48 2.11816 0.00003 0.00000 0.00004 0.00004 2.11820 A49 2.09338 0.00004 0.00000 0.00005 0.00005 2.09343 A50 2.07165 -0.00007 0.00000 -0.00009 -0.00009 2.07156 A51 2.11033 -0.00002 0.00000 -0.00003 -0.00003 2.11030 A52 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09623 A53 2.07643 0.00003 0.00000 0.00003 0.00003 2.07646 A54 2.09345 0.00007 0.00000 0.00009 0.00009 2.09353 A55 2.10125 -0.00004 0.00000 -0.00005 -0.00005 2.10120 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09967 0.00001 0.00000 0.00001 0.00001 2.09968 A59 2.08738 -0.00002 0.00000 -0.00002 -0.00002 2.08735 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09971 A63 2.10875 -0.00002 0.00000 -0.00003 -0.00003 2.10872 A64 2.08063 -0.00000 0.00000 -0.00000 -0.00000 2.08063 A65 2.09379 0.00002 0.00000 0.00003 0.00003 2.09382 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13486 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12498 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A82 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13965 0.00000 0.00000 0.00001 0.00001 3.13965 A85 3.14455 -0.00001 0.00000 -0.00001 -0.00001 3.14454 D1 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D2 3.13301 -0.00000 0.00000 -0.00000 -0.00000 3.13301 D3 0.00754 0.00000 0.00000 0.00000 0.00000 0.00754 D4 -3.10937 -0.00000 0.00000 -0.00001 -0.00001 -3.10938 D5 1.16423 0.00001 0.00000 0.00002 0.00002 1.16425 D6 -0.95137 0.00002 0.00000 0.00002 0.00002 -0.95135 D7 -3.05011 0.00001 0.00000 0.00002 0.00002 -3.05009 D8 0.01095 0.00000 0.00000 0.00000 0.00000 0.01095 D9 3.06167 -0.00001 0.00000 -0.00001 -0.00001 3.06167 D10 -0.01332 -0.00000 0.00000 -0.00000 -0.00000 -0.01333 D11 3.12855 0.00000 0.00000 0.00000 0.00000 3.12855 D12 -3.05293 0.00001 0.00000 0.00001 0.00001 -3.05292 D13 0.08894 0.00001 0.00000 0.00001 0.00001 0.08895 D14 -1.58854 0.00002 0.00000 0.00002 0.00002 -1.58852 D15 2.55587 0.00002 0.00000 0.00002 0.00002 2.55589 D16 0.50488 0.00002 0.00000 0.00002 0.00002 0.50490 D17 1.44156 0.00001 0.00000 0.00001 0.00001 1.44157 D18 -0.69721 0.00001 0.00000 0.00001 0.00001 -0.69720 D19 -2.74820 0.00001 0.00000 0.00001 0.00001 -2.74819 D20 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00552 D21 3.12874 -0.00000 0.00000 -0.00000 -0.00000 3.12874 D22 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D23 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D24 0.00914 0.00000 0.00000 0.00000 0.00000 0.00914 D25 -3.13275 -0.00000 0.00000 -0.00000 -0.00000 -3.13275 D26 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D27 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14013 D28 0.01296 -0.00000 0.00000 -0.00000 -0.00000 0.01296 D29 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 D30 0.90218 0.00002 0.00000 0.00002 0.00002 0.90220 D31 3.02281 0.00002 0.00000 0.00002 0.00002 3.02283 D32 -1.14232 0.00002 0.00000 0.00002 0.00002 -1.14229 D33 3.03250 0.00002 0.00000 0.00002 0.00002 3.03253 D34 -1.13005 0.00001 0.00000 0.00002 0.00002 -1.13003 D35 0.98801 0.00002 0.00000 0.00002 0.00002 0.98803 D36 -1.15626 0.00002 0.00000 0.00002 0.00002 -1.15624 D37 0.96437 0.00001 0.00000 0.00002 0.00002 0.96439 D38 3.08243 0.00002 0.00000 0.00002 0.00002 3.08245 D39 -1.01843 -0.00000 0.00000 -0.00000 -0.00000 -1.01843 D40 1.10917 -0.00000 0.00000 -0.00000 -0.00000 1.10917 D41 -3.10796 -0.00000 0.00000 -0.00000 -0.00000 -3.10797 D42 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D43 -1.00748 -0.00000 0.00000 -0.00000 -0.00000 -1.00748 D44 1.05857 0.00000 0.00000 0.00000 0.00000 1.05857 D45 1.04318 -0.00000 0.00000 -0.00000 -0.00000 1.04318 D46 -3.11240 -0.00000 0.00000 -0.00000 -0.00000 -3.11240 D47 -1.04636 -0.00000 0.00000 -0.00000 -0.00000 -1.04636 D48 -0.03504 0.00000 0.00000 0.00001 0.00001 -0.03503 D49 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D50 2.04119 0.00001 0.00000 0.00001 0.00001 2.04119 D51 -1.06403 0.00000 0.00000 0.00000 0.00000 -1.06403 D52 -2.13136 0.00001 0.00000 0.00001 0.00001 -2.13135 D53 1.04661 0.00000 0.00000 0.00000 0.00000 1.04661 D54 0.99849 -0.00001 0.00000 -0.00001 -0.00001 0.99848 D55 3.09743 -0.00001 0.00000 -0.00001 -0.00001 3.09743 D56 -1.08888 -0.00001 0.00000 -0.00001 -0.00001 -1.08888 D57 -1.13560 -0.00000 0.00000 -0.00000 -0.00000 -1.13560 D58 0.96335 -0.00000 0.00000 -0.00000 -0.00000 0.96335 D59 3.06023 -0.00000 0.00000 -0.00000 -0.00000 3.06022 D60 3.07521 -0.00000 0.00000 -0.00001 -0.00001 3.07520 D61 -1.10903 -0.00001 0.00000 -0.00001 -0.00001 -1.10904 D62 0.98784 -0.00001 0.00000 -0.00001 -0.00001 0.98784 D63 2.35434 0.00001 0.00000 0.00001 0.00001 2.35435 D64 -0.79624 0.00000 0.00000 0.00001 0.00001 -0.79623 D65 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-0.00000 0.00903 D84 -3.13887 -0.00000 0.00000 -0.00000 -0.00000 -3.13887 D85 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D86 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D87 -3.11395 -0.00000 0.00000 -0.00000 -0.00000 -3.11395 D88 0.01754 -0.00000 0.00000 -0.00000 -0.00000 0.01754 D89 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D90 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D91 0.00967 -0.00000 0.00000 -0.00000 -0.00000 0.00966 D92 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D93 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D94 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D95 -0.00569 0.00000 0.00000 0.00000 0.00000 -0.00569 D96 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D99 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D100 0.00420 0.00000 0.00000 0.00000 0.00000 0.00420 D101 -3.10817 -0.00000 0.00000 -0.00001 -0.00001 -3.10818 D102 0.02109 -0.00000 0.00000 -0.00001 -0.00001 0.02108 D103 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D104 3.12816 -0.00000 0.00000 -0.00000 -0.00000 3.12816 D105 -0.02623 0.00000 0.00000 0.00001 0.00001 -0.02623 D106 3.10556 0.00001 0.00000 0.00001 0.00001 3.10557 D107 -3.13266 0.00000 0.00000 0.00000 0.00000 -3.13266 D108 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00238 -0.00000 0.00000 -0.00000 -0.00000 0.00238 D111 0.01286 0.00000 0.00000 0.00000 0.00000 0.01286 D112 -3.12681 -0.00000 0.00000 -0.00000 -0.00000 -3.12681 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D115 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D117 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D118 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D119 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D120 0.00172 -0.00000 0.00000 -0.00000 -0.00000 0.00172 D121 3.13357 -0.00000 0.00000 -0.00000 -0.00000 3.13357 D122 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D123 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032638 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.386780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012708 7.923572 6.658856 2 9 0 -2.050777 10.792433 2.834534 3 9 0 2.376220 9.528610 -0.065141 4 8 0 1.080332 8.396956 4.427426 5 7 0 1.116764 11.146886 5.106448 6 7 0 2.111851 10.852716 5.986935 7 7 0 2.784720 12.455311 4.521330 8 7 0 -0.512336 7.354944 6.481503 9 7 0 3.797307 4.318453 12.037669 10 6 0 3.081571 11.665502 5.593849 11 6 0 1.544468 12.095188 4.239377 12 6 0 -0.120750 10.396280 5.121358 13 6 0 -0.070114 9.166380 4.161456 14 6 0 -1.365366 8.292700 4.345548 15 6 0 -1.340437 7.064018 3.416484 16 6 0 -1.496241 7.844161 5.779002 17 6 0 -2.218196 7.248185 8.039228 18 6 0 -0.891498 7.016944 7.770063 19 6 0 3.001193 4.783675 11.311445 20 6 0 0.107451 6.452894 8.693047 21 6 0 -0.129801 6.387535 10.076949 22 6 0 0.812169 5.840172 10.936716 23 6 0 2.026173 5.349062 10.426609 24 6 0 2.277813 5.419432 9.046776 25 6 0 1.327310 5.965569 8.193938 26 6 0 0.044035 9.657285 2.718742 27 6 0 1.171497 9.351813 1.950671 28 6 0 1.279122 9.838596 0.653596 29 6 0 0.299084 10.634087 0.072303 30 6 0 -0.830608 10.947265 0.827690 31 6 0 -0.935114 10.457244 2.121586 32 1 0 4.035247 11.695134 6.102244 33 1 0 0.925826 12.478549 3.440397 34 1 0 0.968679 8.014217 5.317393 35 1 0 -2.229492 8.913740 4.097493 36 1 0 -2.764427 7.040873 8.947307 37 1 0 -1.050476 6.785512 10.490664 38 1 0 0.621709 5.796999 12.003547 39 1 0 3.215723 5.043951 8.652270 40 1 0 1.520056 6.014144 7.128802 41 1 0 1.961382 8.746554 2.374078 42 1 0 0.425207 10.995151 -0.941608 43 1 0 -1.629705 11.563280 0.431501 44 1 0 -0.947125 11.054463 4.848503 45 1 0 -0.262608 10.057508 6.147869 46 1 0 -0.443723 6.472699 3.611414 47 1 0 -2.221789 6.438715 3.582216 48 1 0 -1.328980 7.377650 2.369876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876589 0.000000 3 F 8.765206 5.440925 0.000000 4 O 4.685761 4.251995 4.810730 0.000000 5 N 5.463723 3.914148 5.563306 2.832757 0.000000 6 N 5.940747 5.221948 6.200868 3.086561 1.360879 7 N 7.662627 5.384467 5.456021 4.402727 2.199186 8 N 2.570341 5.242472 7.478444 2.800288 4.350122 9 N 9.397064 12.681096 13.253047 9.051627 10.092305 10 C 7.230250 5.892120 6.089992 4.006107 2.089734 11 C 6.635066 4.073885 5.080158 3.731983 1.354259 12 C 4.103853 3.018527 5.821295 2.433400 1.447437 13 C 4.054682 2.885793 4.896925 1.409354 2.494813 14 C 2.863807 3.000270 5.914484 2.449288 3.858280 15 C 3.748107 3.839834 5.657690 2.942592 5.056049 16 C 1.755027 4.203536 7.210224 2.961599 4.264753 17 C 1.729978 6.299093 9.591131 5.024448 5.909571 18 C 2.560525 6.321211 8.853072 4.118953 5.308897 19 C 8.226332 11.553597 12.342273 8.008447 9.085346 20 C 4.004524 7.603402 9.555794 4.787630 5.992993 21 C 4.727993 8.691712 10.909101 6.117133 6.993656 22 C 6.104943 9.917999 11.708616 6.998565 7.889614 23 C 6.798116 10.192714 11.299026 6.795181 7.921231 24 C 6.321590 9.284277 9.996103 5.624768 7.048259 25 C 5.002600 7.964503 9.055820 4.489906 6.035145 26 C 5.279578 2.385416 3.633958 2.362613 3.011777 27 C 6.458672 3.638633 2.355019 2.656007 3.631007 28 C 7.625633 4.093229 1.347700 4.044705 4.643907 29 C 7.854778 3.629992 2.357003 4.958044 5.125835 30 C 6.921472 2.353765 3.618490 4.807687 4.705303 31 C 5.596670 1.365779 4.075422 3.691030 3.687168 32 H 8.013000 6.966527 6.744096 4.734397 3.132049 33 H 6.827763 3.474223 4.805682 4.202083 2.141380 34 H 4.202283 4.795852 5.765955 0.975191 3.143254 35 H 2.855599 2.270791 6.238442 3.366133 4.147573 36 H 2.465321 7.207600 10.669550 6.086909 6.831924 37 H 4.452896 8.698985 11.432054 6.625704 7.260048 38 H 6.804191 10.778095 12.753684 8.022950 8.742788 39 H 7.145577 9.727647 9.839217 5.801021 7.363715 40 H 4.940922 7.350078 8.052162 3.628855 5.531510 41 H 6.616509 4.527148 2.594898 2.261571 3.733741 42 H 8.889371 4.520049 2.593335 6.000527 6.089356 43 H 7.344394 2.558529 4.520395 5.773848 5.437978 44 H 4.164912 2.311445 6.125091 3.369010 2.081998 45 H 3.518215 3.836125 6.770867 2.742416 2.043030 46 H 4.241653 4.673999 5.550471 2.586771 5.149589 47 H 3.506576 4.420762 6.632673 3.931042 5.969598 48 H 4.639863 3.521029 4.927925 3.328255 5.260954 6 7 8 9 10 6 N 0.000000 7 N 2.273557 0.000000 8 N 4.400610 6.381740 0.000000 9 N 9.063594 11.123360 7.659261 0.000000 10 C 1.324950 1.364631 5.681989 9.798684 0.000000 11 C 2.218021 1.321897 5.632715 11.241274 2.093302 12 C 2.437636 3.611288 3.354558 10.006323 3.476929 13 C 3.307125 4.369972 2.976488 10.024673 4.269716 14 C 4.619403 5.880600 2.483818 10.080504 5.719205 15 C 5.734086 6.877765 3.188217 10.404776 6.743050 16 C 4.702443 6.416469 1.304189 8.923182 5.966012 17 C 5.996154 8.032369 2.312545 7.794686 7.319843 18 C 5.187755 7.324254 1.385062 6.890515 6.490784 19 C 8.122475 10.247269 6.502665 1.173725 8.947452 20 C 5.540676 7.784600 2.467540 5.418245 6.754383 21 C 6.456862 8.727958 3.742920 4.852597 7.633350 22 C 7.163456 9.423810 4.888535 3.526864 8.223799 23 C 7.071652 9.270733 5.102103 2.606642 8.022895 24 C 6.237849 8.380944 4.255792 3.530787 7.182070 25 C 5.419463 7.597951 2.871775 4.856763 6.505931 26 C 4.047963 4.311569 4.446199 11.376844 4.639591 27 C 4.407766 4.340793 5.229839 11.574849 4.719565 28 C 5.492393 4.906464 6.583491 12.900014 5.567092 29 C 6.190056 5.411939 7.244931 13.974791 6.268455 30 C 5.940102 5.384030 6.706091 13.821084 6.207840 31 C 4.937744 4.856769 5.367670 12.586074 5.445205 32 H 2.102954 2.154293 6.297745 9.471077 1.081130 33 H 3.245742 2.150452 6.129271 12.196133 3.153671 34 H 3.132444 4.863645 1.995795 8.174467 4.227603 35 H 5.116335 6.153429 3.325955 10.976583 6.165928 36 H 6.860907 8.927399 3.354213 7.747145 8.173650 37 H 6.842956 9.082307 4.084999 5.655139 8.053999 38 H 7.998776 10.246722 5.848608 3.503096 9.031858 39 H 6.485699 8.495804 4.894011 3.510771 7.294989 40 H 5.006582 7.063068 2.519396 5.670821 6.060714 41 H 4.184650 4.363881 4.992674 10.787200 4.487985 42 H 7.132304 6.127240 8.320617 14.980354 7.086455 43 H 6.735502 6.083549 7.453933 14.718801 6.989736 44 H 3.270178 3.999511 4.067207 10.934696 4.142379 45 H 2.509246 4.204914 2.734507 9.171118 3.751815 46 H 5.599876 6.858749 3.003410 9.676203 6.582017 47 H 6.636755 7.883305 3.488205 10.593381 7.713080 48 H 6.082641 6.879966 4.192004 11.362382 6.944973 11 12 13 14 15 11 C 0.000000 12 C 2.537149 0.000000 13 C 3.345274 1.560971 0.000000 14 C 4.789292 2.564372 1.573178 0.000000 15 C 5.857687 3.936776 2.566833 1.540597 0.000000 16 C 5.448631 2.972841 2.529538 1.507683 2.492868 17 C 7.217336 4.777421 4.830202 3.932125 4.708943 18 C 6.647423 4.362294 4.279813 3.685026 4.376919 19 C 10.275914 8.919924 8.931034 8.938893 9.294091 20 C 7.330461 5.325348 5.284870 4.945182 5.505630 21 C 8.334130 6.374010 6.535947 6.164839 6.803313 22 C 9.193249 7.446264 7.599094 7.362068 7.917411 23 C 9.166466 7.630818 7.630104 7.559554 7.963479 24 C 8.259213 6.777244 6.589290 6.605299 6.891777 25 C 7.297804 5.582905 5.334689 5.241770 5.580997 26 C 3.241450 2.519093 1.528214 2.548529 3.021364 27 C 3.592129 3.579674 2.542351 3.645933 3.700327 28 C 4.245049 4.715035 3.818035 4.797252 4.711043 29 C 4.588061 5.072058 4.360234 5.149088 5.159163 30 C 4.312577 4.386692 3.855372 4.439370 4.694825 31 C 3.649140 3.108944 2.564297 3.133109 3.654453 32 H 3.135969 4.463348 5.197619 6.620360 7.586733 33 H 1.080765 2.873464 3.533027 4.856974 5.869724 34 H 4.260044 2.626692 1.934622 2.543581 3.138208 35 H 4.938068 2.773629 2.175048 1.092674 2.162328 36 H 8.141085 5.734603 5.889098 4.969973 5.711242 37 H 8.602614 6.536932 6.832900 6.335079 7.085596 38 H 10.039970 8.310785 8.563279 8.295899 8.899045 39 H 8.484495 7.228196 6.925212 7.077330 7.228604 40 H 6.732642 5.091679 4.611982 4.611289 4.802704 41 H 3.855711 3.821573 2.738238 3.893575 3.849616 42 H 5.413449 6.116884 5.443437 6.201888 6.128970 43 H 4.985801 5.062962 4.700001 5.107478 5.407139 44 H 2.768063 1.091123 2.192268 2.838173 4.257819 45 H 3.325658 1.090236 2.185635 2.752996 4.193228 46 H 5.996634 4.216483 2.774536 2.168128 1.091673 47 H 6.827315 4.737684 3.522128 2.180228 1.093276 48 H 5.831544 4.259414 2.827377 2.177595 1.092650 16 17 18 19 20 16 C 0.000000 17 C 2.446432 0.000000 18 C 2.239269 1.373335 0.000000 19 C 7.758956 6.635000 5.716809 0.000000 20 C 3.605427 2.543343 1.472395 4.244531 0.000000 21 C 4.739331 3.042107 2.509593 3.728199 1.405612 22 C 5.995560 4.422787 3.783512 2.459356 2.430249 23 C 6.342962 5.226941 4.283908 1.432920 2.811615 24 C 5.549878 4.957175 3.771813 2.460932 2.429742 25 C 4.163347 3.773546 2.491619 3.730631 1.405223 26 C 3.876218 6.263308 5.776026 10.311712 6.779709 27 C 4.903668 7.279134 6.600976 10.575432 7.415898 28 C 6.160374 8.572575 7.957225 11.920885 8.801623 29 C 6.601007 9.015150 8.588174 12.955579 9.583127 30 C 5.881140 8.222827 7.977949 12.750751 9.107313 31 C 4.529874 6.852945 6.613839 11.495103 7.765684 32 H 6.747729 7.914090 6.995706 8.716266 7.044212 33 H 5.728266 7.641389 7.202625 11.201412 8.035458 34 H 2.513530 4.260442 3.235800 7.106066 3.817653 35 H 2.123472 4.279192 4.344634 9.821334 5.712808 36 H 3.505955 1.079793 2.212315 6.627704 2.942456 37 H 4.849659 2.754482 2.735051 4.593153 2.163991 38 H 6.886330 5.087909 4.658373 2.677270 3.413806 39 H 6.188655 5.895926 4.641147 2.680481 3.412937 40 H 3.777429 4.040576 2.689315 4.604597 2.152862 41 H 4.935887 7.197771 6.344063 9.831690 6.973328 42 H 7.667288 10.083787 9.667113 13.976961 10.656436 43 H 6.515016 8.766064 8.664215 13.630166 9.868479 44 H 3.387241 5.126803 4.983992 9.832681 6.088274 45 H 2.560628 3.910737 3.503149 8.070206 4.428105 46 H 2.772569 4.832771 4.217946 8.602949 5.111475 47 H 2.706949 4.529925 4.431940 9.474159 5.616596 48 H 3.444961 5.740124 5.429873 10.267948 6.549885 21 22 23 24 25 21 C 0.000000 22 C 1.387845 0.000000 23 C 2.418452 1.405419 0.000000 24 C 2.791968 2.428375 1.404355 0.000000 25 C 2.418048 2.793550 2.419361 1.388905 0.000000 26 C 8.053862 9.093705 9.049910 7.936825 6.727060 27 C 8.747383 9.654519 9.412439 8.187934 7.104176 28 C 10.133828 11.043007 10.780807 9.537918 8.476994 29 C 10.877044 11.886141 11.752701 10.566417 9.424079 30 C 10.335911 11.444366 11.473461 10.381358 9.150711 31 C 8.972116 10.103309 10.190002 9.146623 7.884616 32 H 7.830486 8.248692 7.937830 7.151453 6.673531 33 H 9.069654 10.013779 10.042286 9.115399 8.073181 34 H 5.148410 6.027251 5.858791 4.728112 3.549660 35 H 6.822339 8.091570 8.418749 7.551252 6.174416 36 H 2.940101 4.265146 5.291541 5.297467 4.297226 37 H 1.084983 2.135902 3.396065 3.876660 3.406042 38 H 2.150646 1.084559 2.158680 3.409946 3.878067 39 H 3.876527 3.410239 2.157870 1.084572 2.150710 40 H 3.398973 3.877057 3.402061 2.146277 1.083524 41 H 8.322994 9.115180 8.740160 7.462893 6.481257 42 H 11.956035 12.954464 12.793662 11.588297 10.467507 43 H 11.048652 12.209678 12.324128 11.280006 10.016673 44 H 7.055841 8.206722 8.515126 7.731708 6.500910 45 H 5.378105 6.471022 6.761332 6.030685 4.843367 46 H 6.473712 7.459049 7.335519 6.169222 4.938954 47 H 6.823532 7.978210 8.128853 7.151698 5.838489 48 H 7.862400 8.963208 8.960088 7.837383 6.555116 26 27 28 29 30 26 C 0.000000 27 C 1.398004 0.000000 28 C 2.413119 1.389585 0.000000 29 C 2.832460 2.435898 1.389670 0.000000 30 C 2.450535 2.795528 2.389647 1.394594 0.000000 31 C 1.398306 2.385162 2.727739 2.398766 1.387519 32 H 5.615219 5.561275 6.382063 7.172512 7.215038 33 H 3.042675 3.472192 3.854923 3.890875 3.500875 34 H 3.210549 3.628376 5.017543 5.901106 5.656645 35 H 2.760930 4.045673 5.002615 5.055239 4.096792 36 H 7.316289 8.353733 9.641742 10.052959 9.215624 37 H 8.357500 9.189915 10.560126 11.188167 10.523383 38 H 10.071897 10.677044 12.065989 12.878512 12.390893 39 H 8.157770 8.224838 9.524591 10.647640 10.604053 40 H 5.907601 6.170460 7.524147 8.522255 8.340582 41 H 2.150452 1.081449 2.148975 3.409426 3.876809 42 H 3.915781 3.409221 2.147432 1.083647 2.170203 43 H 3.415508 3.878814 3.388973 2.170864 1.083973 44 H 2.733200 3.973034 4.902219 4.953972 4.023928 45 H 3.465994 4.491228 5.710682 6.128657 5.423891 46 H 3.343106 3.695443 4.800640 5.513095 5.283988 47 H 4.029732 4.760511 5.691431 6.022909 5.463499 48 H 2.683955 3.213322 3.975434 4.305092 3.920314 31 32 33 34 35 31 C 0.000000 32 H 6.487103 0.000000 33 H 3.047628 4.167454 0.000000 34 H 4.450392 4.854790 4.843058 0.000000 35 H 2.821706 7.141578 4.805795 3.539152 0.000000 36 H 7.849104 8.717344 8.573934 5.297145 5.226326 37 H 9.139824 8.320288 9.274842 5.687656 6.840473 38 H 11.036065 9.014744 10.865686 7.052736 8.963767 39 H 9.443676 7.170249 9.363786 4.999309 8.085272 40 H 7.130302 6.297115 7.466323 2.754181 5.626332 41 H 3.373411 5.185968 4.017114 3.191376 4.534483 42 H 3.394551 7.945957 4.653285 6.953879 6.064012 43 H 2.135921 8.016632 4.052395 6.574145 4.562817 44 H 2.791575 5.177486 2.742029 3.623984 2.605989 45 H 4.101585 4.599507 3.821546 2.526024 3.062822 46 H 4.282248 7.317051 6.162398 2.698430 3.063319 47 H 4.465148 8.551666 6.812282 3.958805 2.528106 48 H 3.114591 7.832380 5.678850 3.791083 2.480959 36 37 38 39 40 36 H 0.000000 37 H 2.320515 0.000000 38 H 4.727974 2.462149 0.000000 39 H 6.311651 4.961167 4.304305 0.000000 40 H 4.766332 4.301715 4.961583 2.477401 0.000000 41 H 8.273449 8.876707 10.159786 7.395832 5.501658 42 H 11.117586 12.271738 13.951216 11.629542 9.546761 43 H 9.708692 11.151203 13.123684 11.556853 9.250284 44 H 6.017615 7.075917 9.016475 8.241614 6.057356 45 H 4.816226 5.494230 7.295404 6.595951 4.526468 46 H 5.846387 6.913037 8.486437 6.390861 4.054470 47 H 5.425980 7.015618 8.911571 7.564215 5.173001 48 H 6.740662 8.147109 9.955464 8.097466 5.711702 41 42 43 44 45 41 H 0.000000 42 H 4.290664 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.461909 5.950815 4.498301 0.000000 45 H 4.572333 7.184215 6.067385 1.775059 0.000000 46 H 3.533546 6.475926 6.118203 4.772459 4.395141 47 H 4.927945 6.944975 6.044728 4.953119 4.849395 48 H 3.563762 5.208590 4.622471 4.450659 4.753106 46 47 48 46 H 0.000000 47 H 1.778630 0.000000 48 H 1.773141 1.774394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319424 0.0727096 0.0650492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9990512365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9404210808 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000514 -0.000243 0.000371 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157171 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001150 -0.000013391 0.000009350 2 9 -0.000000351 0.000000623 0.000002318 3 9 -0.000001951 0.000001442 0.000002575 4 8 0.000001863 0.000009802 0.000029378 5 7 -0.000019665 0.000026779 0.000004477 6 7 0.000008856 -0.000015160 -0.000012292 7 7 -0.000002886 -0.000002606 -0.000001436 8 7 0.000000768 -0.000011992 -0.000005079 9 7 -0.015868803 0.009271467 -0.014472976 10 6 0.000000889 -0.000001360 0.000000411 11 6 -0.000000917 0.000005022 0.000000175 12 6 0.000005621 -0.000003640 -0.000009492 13 6 0.000004983 -0.000016704 0.000000589 14 6 -0.000011211 0.000003684 -0.000008197 15 6 -0.000003867 -0.000001847 -0.000000195 16 6 0.000009414 0.000006862 0.000003428 17 6 -0.000013210 0.000006432 0.000002752 18 6 0.000021679 -0.000007124 0.000003208 19 6 0.015523779 -0.009069344 0.014160007 20 6 -0.000043884 0.000025697 -0.000040756 21 6 0.000029364 -0.000038048 0.000072179 22 6 -0.000235761 0.000098395 0.000091404 23 6 0.000446131 -0.000262475 0.000410202 24 6 0.000042586 0.000015351 -0.000268888 25 6 0.000077737 -0.000018606 0.000026219 26 6 0.000019847 0.000008776 0.000003371 27 6 -0.000003718 -0.000009136 -0.000002696 28 6 0.000002878 -0.000001379 -0.000001993 29 6 0.000001917 0.000004141 0.000001927 30 6 -0.000001545 -0.000003953 -0.000001809 31 6 0.000002077 0.000000889 -0.000000311 32 1 -0.000000855 0.000000927 0.000000855 33 1 -0.000002235 0.000004349 0.000003455 34 1 -0.000006926 -0.000013786 -0.000014094 35 1 0.000006492 0.000007751 -0.000004189 36 1 -0.000000353 0.000008005 0.000003728 37 1 0.000003556 -0.000007976 0.000005989 38 1 0.000004102 -0.000000569 -0.000010431 39 1 -0.000008595 0.000003486 0.000006598 40 1 0.000006096 -0.000005106 0.000003216 41 1 0.000002092 0.000003036 0.000000773 42 1 -0.000001222 -0.000002900 -0.000001068 43 1 0.000000683 0.000000492 0.000000153 44 1 -0.000012906 -0.000015212 0.000001059 45 1 0.000016937 0.000009651 0.000006052 46 1 0.000003887 0.000003439 -0.000005078 47 1 0.000003908 -0.000004527 0.000003818 48 1 -0.000006134 0.000000339 0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868803 RMS 0.002727946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393210 RMS 0.001451278 Search for a local minimum. Step number 181 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312009 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 0.00001 0.00000 0.00002 0.00002 3.31654 R2 3.26919 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58095 0.00000 0.00000 0.00000 0.00000 2.58095 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84284 -0.00001 0.00000 -0.00001 -0.00001 1.84283 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57169 R8 2.55918 0.00000 0.00000 0.00000 0.00000 2.55918 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50379 R11 2.57878 0.00000 0.00000 0.00000 0.00000 2.57878 R12 2.49802 -0.00000 0.00000 -0.00000 -0.00000 2.49802 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61739 -0.00000 0.00000 -0.00000 -0.00000 2.61738 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94981 0.00000 0.00000 0.00000 0.00000 2.94981 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97288 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91131 0.00000 0.00000 0.00000 0.00000 2.91131 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78242 -0.00003 0.00000 -0.00007 -0.00007 2.78236 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65622 0.00007 0.00000 0.00015 0.00015 2.65637 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62265 -0.00007 0.00000 -0.00015 -0.00015 2.62250 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65385 0.00020 0.00000 0.00043 0.00043 2.65428 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R43 2.64185 0.00000 0.00000 0.00000 0.00000 2.64185 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86820 0.00000 0.00000 0.00000 0.00000 1.86820 A3 1.91206 0.00000 0.00000 0.00000 0.00000 1.91206 A4 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A5 2.26495 0.00000 0.00000 0.00000 0.00000 2.26496 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78653 A8 1.96724 -0.00001 0.00000 -0.00001 -0.00001 1.96722 A9 2.01419 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95468 0.00000 0.00000 0.00000 0.00000 1.95468 A16 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A17 1.85676 -0.00000 0.00000 -0.00000 -0.00000 1.85676 A18 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.90112 0.00000 0.00000 0.00000 0.00000 1.90112 A21 1.91833 -0.00000 0.00000 -0.00000 -0.00000 1.91833 A22 1.92496 0.00000 0.00000 0.00001 0.00001 1.92496 A23 1.86770 0.00000 0.00000 0.00000 0.00000 1.86770 A24 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91655 A25 1.90695 0.00000 0.00000 0.00000 0.00000 1.90696 A26 1.92876 -0.00000 0.00000 -0.00001 -0.00001 1.92875 A27 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A28 1.92618 0.00000 0.00000 0.00001 0.00001 1.92619 A29 1.88484 -0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91506 -0.00000 0.00000 -0.00001 -0.00001 1.91505 A31 1.90624 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89260 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98101 0.00000 0.00000 0.00000 0.00000 1.98101 A40 2.13909 -0.00000 0.00000 -0.00001 -0.00001 2.13908 A41 2.16306 0.00000 0.00000 0.00001 0.00001 2.16306 A42 1.93159 -0.00001 0.00000 -0.00002 -0.00002 1.93157 A43 2.11023 0.00000 0.00000 0.00000 0.00000 2.11024 A44 2.24105 0.00001 0.00000 0.00001 0.00001 2.24106 A45 1.98854 0.00001 0.00000 0.00002 0.00002 1.98856 A46 2.08397 -0.00000 0.00000 -0.00001 -0.00001 2.08396 A47 2.21062 -0.00000 0.00000 -0.00001 -0.00001 2.21061 A48 2.11820 -0.00002 0.00000 -0.00004 -0.00004 2.11816 A49 2.09343 -0.00002 0.00000 -0.00005 -0.00005 2.09338 A50 2.07156 0.00004 0.00000 0.00009 0.00009 2.07165 A51 2.11030 0.00001 0.00000 0.00003 0.00003 2.11033 A52 2.09623 0.00000 0.00000 0.00000 0.00000 2.09624 A53 2.07646 -0.00002 0.00000 -0.00003 -0.00003 2.07643 A54 2.09353 -0.00004 0.00000 -0.00009 -0.00009 2.09345 A55 2.10120 0.00002 0.00000 0.00005 0.00005 2.10125 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09968 -0.00000 0.00000 -0.00001 -0.00001 2.09967 A59 2.08735 0.00001 0.00000 0.00002 0.00002 2.08738 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09476 A61 2.08863 0.00002 0.00000 0.00004 0.00004 2.08867 A62 2.09971 0.00002 0.00000 0.00005 0.00005 2.09975 A63 2.10872 0.00001 0.00000 0.00003 0.00003 2.10875 A64 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 A65 2.09382 -0.00001 0.00000 -0.00003 -0.00003 2.09379 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13486 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13965 A85 3.14454 0.00000 0.00000 0.00001 0.00001 3.14455 D1 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D2 3.13301 -0.00000 0.00000 -0.00001 -0.00001 3.13300 D3 0.00754 -0.00000 0.00000 -0.00000 -0.00000 0.00754 D4 -3.10938 -0.00001 0.00000 -0.00001 -0.00001 -3.10939 D5 1.16425 0.00001 0.00000 0.00002 0.00002 1.16427 D6 -0.95135 0.00001 0.00000 0.00002 0.00002 -0.95132 D7 -3.05009 0.00001 0.00000 0.00003 0.00003 -3.05007 D8 0.01095 0.00000 0.00000 0.00000 0.00000 0.01095 D9 3.06167 -0.00001 0.00000 -0.00001 -0.00001 3.06166 D10 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-0.00000 -0.00000 0.00172 D121 3.13357 0.00000 0.00000 0.00000 0.00000 3.13357 D122 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D123 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032679 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.638091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012164 7.923122 6.659473 2 9 0 -2.050676 10.792069 2.835144 3 9 0 2.376111 9.528504 -0.064960 4 8 0 1.080715 8.396784 4.427738 5 7 0 1.117014 11.146737 5.106737 6 7 0 2.112234 10.852615 5.987093 7 7 0 2.784797 12.455298 4.521442 8 7 0 -0.511762 7.354651 6.481947 9 7 0 3.780013 4.329067 12.021071 10 6 0 3.081843 11.665483 5.593906 11 6 0 1.544538 12.095092 4.239634 12 6 0 -0.120433 10.396030 5.121778 13 6 0 -0.069802 9.166137 4.161866 14 6 0 -1.364992 8.292378 4.346060 15 6 0 -1.340066 7.063701 3.416989 16 6 0 -1.495737 7.843816 5.779520 17 6 0 -2.217543 7.247772 8.039783 18 6 0 -0.890840 7.016616 7.770521 19 6 0 3.001784 4.783769 11.311265 20 6 0 0.108173 6.452627 8.693416 21 6 0 -0.129080 6.387213 10.077393 22 6 0 0.812859 5.839945 10.937126 23 6 0 2.027068 5.348883 10.426850 24 6 0 2.278694 5.419334 9.046787 25 6 0 1.328095 5.965415 8.194144 26 6 0 0.044191 9.657049 2.719144 27 6 0 1.171598 9.351640 1.950967 28 6 0 1.279068 9.838426 0.653880 29 6 0 0.298924 10.633856 0.072680 30 6 0 -0.830712 10.946969 0.828175 31 6 0 -0.935062 10.456947 2.122083 32 1 0 4.035581 11.695173 6.102181 33 1 0 0.925767 12.478431 3.440743 34 1 0 0.969155 8.014018 5.317698 35 1 0 -2.229171 8.913374 4.098075 36 1 0 -2.763708 7.040425 8.947895 37 1 0 -1.049781 6.785102 10.491124 38 1 0 0.622428 5.796724 12.003948 39 1 0 3.216597 5.043959 8.652200 40 1 0 1.520745 6.014067 7.128997 41 1 0 1.961561 8.746430 2.374299 42 1 0 0.424926 10.994921 -0.941246 43 1 0 -1.629885 11.562935 0.432062 44 1 0 -0.946892 11.054146 4.849013 45 1 0 -0.262152 10.057244 6.148304 46 1 0 -0.443301 6.472436 3.611839 47 1 0 -2.221366 6.438341 3.582790 48 1 0 -1.328717 7.377341 2.370384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876557 0.000000 3 F 8.765201 5.440923 0.000000 4 O 4.685793 4.251982 4.810736 0.000000 5 N 5.463770 3.914101 5.563313 2.832772 0.000000 6 N 5.940831 5.221903 6.200826 3.086539 1.360881 7 N 7.662672 5.384397 5.456027 4.402750 2.199182 8 N 2.570347 5.242449 7.478465 2.800321 4.350175 9 N 9.370040 12.654983 13.231676 9.027250 10.068774 10 C 7.230326 5.892060 6.089950 4.006102 2.089733 11 C 6.635095 4.073822 5.080199 3.732023 1.354261 12 C 4.103886 3.018506 5.821305 2.433399 1.447433 13 C 4.054703 2.885777 4.896924 1.409355 2.494812 14 C 2.863810 3.000247 5.914470 2.449297 3.858283 15 C 3.748095 3.839822 5.657667 2.942602 5.056053 16 C 1.755038 4.203510 7.210223 2.961619 4.264784 17 C 1.729964 6.299059 9.591155 5.024500 5.909649 18 C 2.560507 6.321171 8.853096 4.118991 5.308965 19 C 8.225708 11.552993 12.341899 8.007954 9.084927 20 C 4.004470 7.603337 9.555821 4.787650 5.993053 21 C 4.727935 8.691689 10.909217 6.117237 6.993800 22 C 6.104813 9.917938 11.708763 6.998665 7.889739 23 C 6.798066 10.192658 11.299077 6.795191 7.921294 24 C 6.321503 9.284085 9.995934 5.624587 7.048165 25 C 5.002568 7.964394 9.055758 4.489830 6.035125 26 C 5.279583 2.385413 3.633952 2.362613 3.011763 27 C 6.458681 3.638634 2.355015 2.656013 3.631011 28 C 7.625628 4.093231 1.347696 4.044710 4.643907 29 C 7.854758 3.629995 2.357001 4.958046 5.125822 30 C 6.921446 2.353769 3.618487 4.807687 4.705277 31 C 5.596653 1.365781 4.075418 3.691026 3.687138 32 H 8.013093 6.966467 6.744029 4.734381 3.132048 33 H 6.827764 3.474159 4.805780 4.202143 2.141383 34 H 4.202324 4.795834 5.765951 0.975184 3.143294 35 H 2.855597 2.270760 6.238419 3.366138 4.147561 36 H 2.465312 7.207564 10.669576 6.086963 6.832005 37 H 4.452818 8.698943 11.432144 6.625797 7.260198 38 H 6.804060 10.778029 12.753828 8.023047 8.742926 39 H 7.145489 9.727439 9.839026 5.800819 7.363590 40 H 4.940871 7.349934 8.052077 3.628742 5.531440 41 H 6.616532 4.527147 2.594894 2.261583 3.733759 42 H 8.889346 4.520053 2.593334 6.000531 6.089346 43 H 7.344357 2.558535 4.520392 5.773845 5.437946 44 H 4.164903 2.311427 6.125118 3.369011 2.081994 45 H 3.518286 3.836120 6.770868 2.742401 2.043026 46 H 4.241653 4.673985 5.550449 2.586780 5.149601 47 H 3.506553 4.420752 6.632646 3.931052 5.969605 48 H 4.639845 3.521022 4.927896 3.328263 5.260948 6 7 8 9 10 6 N 0.000000 7 N 2.273557 0.000000 8 N 4.400680 6.381808 0.000000 9 N 9.041409 11.102726 7.632523 0.000000 10 C 1.324950 1.364632 5.682067 9.778492 0.000000 11 C 2.218025 1.321895 5.632771 11.218701 2.093304 12 C 2.437631 3.611281 3.354576 9.981071 3.476922 13 C 3.307105 4.369966 2.976505 9.999272 4.269699 14 C 4.619405 5.880596 2.483817 10.054090 5.719204 15 C 5.734081 6.877763 3.188214 10.379002 6.743044 16 C 4.702490 6.416501 1.304183 8.896290 5.966056 17 C 5.996282 8.032462 2.312567 7.767895 7.319971 18 C 5.187866 7.324348 1.385060 6.863452 6.490903 19 C 8.122131 10.247006 6.502058 1.147266 8.947212 20 C 5.540789 7.784711 2.467501 5.391217 6.754520 21 C 6.457079 8.728168 3.742943 4.826475 7.633598 22 C 7.163664 9.424035 4.888515 3.501670 8.224062 23 C 7.071758 9.270874 5.102061 2.579609 8.023050 24 C 6.237787 8.380911 4.255644 3.505568 7.182048 25 C 5.419473 7.597980 2.871702 4.830622 6.505971 26 C 4.047921 4.311542 4.446212 11.352075 4.639546 27 C 4.407724 4.340789 5.229861 11.551497 4.719524 28 C 5.492349 4.906452 6.583508 12.877143 5.567045 29 C 6.190010 5.411904 7.244936 13.951072 6.268399 30 C 5.940056 5.383975 6.706087 13.796244 6.207780 31 C 4.937698 4.856715 5.367666 12.560765 5.445148 32 H 2.102954 2.154294 6.297832 9.452941 1.081130 33 H 3.245747 2.150451 6.129317 12.172957 3.153673 34 H 3.132468 4.863696 1.995835 8.149540 4.227640 35 H 5.116331 6.153400 3.325951 10.949887 6.165913 36 H 6.861047 8.927499 3.354236 7.721150 8.173792 37 H 6.843194 9.082522 4.085016 5.630254 8.054265 38 H 7.999006 10.246966 5.848591 3.482048 9.032148 39 H 6.485592 8.495737 4.893870 3.489671 7.294923 40 H 5.006531 7.063046 2.519311 5.645875 6.060696 41 H 4.184614 4.363902 4.992709 10.764761 4.487959 42 H 7.132260 6.127206 8.320622 14.957002 7.086400 43 H 6.735456 6.083482 7.453922 14.693569 6.989673 44 H 3.270182 3.999504 4.067194 10.909112 4.142379 45 H 2.509245 4.204906 2.734525 9.145519 3.751812 46 H 5.599871 6.858763 3.003416 9.651197 6.582018 47 H 6.636759 7.883305 3.488191 10.567411 7.713081 48 H 6.082620 6.879949 4.192002 11.336969 6.944948 11 12 13 14 15 11 C 0.000000 12 C 2.537148 0.000000 13 C 3.345283 1.560971 0.000000 14 C 4.789293 2.564374 1.573181 0.000000 15 C 5.857695 3.936779 2.566837 1.540598 0.000000 16 C 5.448657 2.972857 2.529550 1.507684 2.492863 17 C 7.217402 4.777463 4.830233 3.932129 4.708935 18 C 6.647491 4.362316 4.279828 3.685013 4.376901 19 C 10.275552 8.919387 8.930493 8.938298 9.293512 20 C 7.330534 5.325343 5.284861 4.945139 5.505587 21 C 8.334285 6.374073 6.536008 6.164846 6.803316 22 C 9.193401 7.446289 7.599131 7.362039 7.917394 23 C 9.166559 7.630809 7.630092 7.559514 7.963438 24 C 8.259143 6.777094 6.589114 6.605124 6.891589 25 C 7.297804 5.582833 5.334605 5.241683 5.580908 26 C 3.241448 2.519096 1.528213 2.548525 3.021359 27 C 3.592160 3.579684 2.542353 3.645928 3.700317 28 C 4.245074 4.715044 3.818035 4.797240 4.711023 29 C 4.588058 5.072062 4.360230 5.149069 5.159138 30 C 4.312546 4.386691 3.855365 4.439349 4.694802 31 C 3.649104 3.108939 2.564290 3.133093 3.654439 32 H 3.135971 4.463342 5.197597 6.620360 7.586724 33 H 1.080765 2.873466 3.533053 4.856976 5.869742 34 H 4.260100 2.626703 1.934621 2.543582 3.138200 35 H 4.938041 2.773628 2.175048 1.092674 2.162331 36 H 8.141153 5.734646 5.889131 4.969979 5.711237 37 H 8.602768 6.537000 6.832949 6.335066 7.085568 38 H 10.040134 8.310819 8.563315 8.295865 8.899016 39 H 8.484397 7.228023 6.925017 7.077149 7.228415 40 H 6.732596 5.091561 4.611860 4.611174 4.802601 41 H 3.855765 3.821587 2.738245 3.893579 3.849613 42 H 5.413449 6.116891 5.443433 6.201866 6.128940 43 H 4.985755 5.062958 4.699993 5.107454 5.407115 44 H 2.768056 1.091124 2.192267 2.838156 4.257808 45 H 3.325654 1.090237 2.185636 2.753015 4.193243 46 H 5.996657 4.216485 2.774537 2.168129 1.091673 47 H 6.827321 4.737689 3.522134 2.180231 1.093277 48 H 5.831541 4.259414 2.827379 2.177592 1.092649 16 17 18 19 20 16 C 0.000000 17 C 2.446439 0.000000 18 C 2.239251 1.373345 0.000000 19 C 7.758337 6.634402 5.716205 0.000000 20 C 3.605374 2.543314 1.472360 4.243962 0.000000 21 C 4.739321 3.042055 2.509599 3.727704 1.405689 22 C 5.995500 4.422659 3.783456 2.459040 2.430267 23 C 6.342911 5.226911 4.283878 1.432346 2.811620 24 C 5.549728 4.957155 3.771752 2.460623 2.429759 25 C 4.163272 3.773569 2.491617 3.730142 1.405297 26 C 3.876221 6.263326 5.776034 10.311196 6.779700 27 C 4.903674 7.279163 6.600999 10.574981 7.415913 28 C 6.160373 8.572592 7.957241 11.920452 8.801634 29 C 6.600996 9.015149 8.588173 12.955106 9.583118 30 C 5.881124 8.222812 7.977935 12.750225 9.107284 31 C 4.529862 6.852936 6.613825 11.494554 7.765651 32 H 6.747780 7.914243 6.995847 8.716124 7.044382 33 H 5.728281 7.641424 7.202670 11.201017 8.035505 34 H 2.513551 4.260508 3.235851 7.105557 3.817683 35 H 2.123472 4.279185 4.344614 9.820725 5.712758 36 H 3.505966 1.079795 2.212332 6.627134 2.942442 37 H 4.849636 2.754416 2.735059 4.592727 2.164059 38 H 6.886270 5.087787 4.658328 2.677167 3.413838 39 H 6.188504 5.895908 4.641097 2.680387 3.412968 40 H 3.777332 4.040589 2.689312 4.604180 2.152928 41 H 4.935904 7.197819 6.344104 9.831283 6.973365 42 H 7.667275 10.083781 9.667111 13.976503 10.656429 43 H 6.514993 8.766036 8.664189 13.629619 9.868437 44 H 3.387224 5.126797 4.983973 9.832109 6.088231 45 H 2.560663 3.910803 3.503177 8.069634 4.428092 46 H 2.772570 4.832780 4.217945 8.602405 5.111451 47 H 2.706939 4.529898 4.431905 9.473554 5.616533 48 H 3.444953 5.740112 5.429856 10.267386 6.549846 21 22 23 24 25 21 C 0.000000 22 C 1.387765 0.000000 23 C 2.418517 1.405641 0.000000 24 C 2.792188 2.428779 1.404582 0.000000 25 C 2.418243 2.793772 2.419431 1.388827 0.000000 26 C 8.053923 9.093754 9.049907 7.936642 6.726976 27 C 8.747480 9.654624 9.412464 8.187757 7.104103 28 C 10.133921 11.043114 10.780837 9.537742 8.476922 29 C 10.877107 11.886207 11.752713 10.566236 9.423998 30 C 10.335942 11.444383 11.473449 10.381172 9.150619 31 C 8.972141 10.103313 10.189979 9.146436 7.884521 32 H 7.830783 8.249020 7.938027 7.151470 6.673599 33 H 9.069772 10.013891 10.042360 9.115316 8.073170 34 H 5.148526 6.027354 5.858802 4.727937 3.549586 35 H 6.822325 8.091510 8.418703 7.551087 6.174333 36 H 2.940020 4.264976 5.291517 5.297502 4.297283 37 H 1.084979 2.135806 3.396153 3.876877 3.406215 38 H 2.150593 1.084546 2.158892 3.410343 3.878276 39 H 3.876734 3.410636 2.158087 1.084559 2.150659 40 H 3.399147 3.877276 3.402156 2.146185 1.083522 41 H 8.323121 9.115327 8.740205 7.462724 6.481198 42 H 11.956100 12.954536 12.793679 11.588116 10.467426 43 H 11.048662 12.209668 12.324103 11.279819 10.016576 44 H 7.055851 8.206688 8.515088 7.731546 6.500819 45 H 5.378158 6.471018 6.761297 6.030531 4.843286 46 H 6.473746 7.459076 7.335493 6.169031 4.938870 47 H 6.823499 7.978149 8.128792 7.151516 5.838401 48 H 7.862409 8.963203 8.960055 7.837191 6.555027 26 27 28 29 30 26 C 0.000000 27 C 1.398005 0.000000 28 C 2.413117 1.389585 0.000000 29 C 2.832458 2.435898 1.389671 0.000000 30 C 2.450533 2.795529 2.389648 1.394594 0.000000 31 C 1.398305 2.385162 2.727739 2.398765 1.387518 32 H 5.615165 5.561217 6.381995 7.172439 7.214968 33 H 3.042709 3.472274 3.855004 3.890917 3.500872 34 H 3.210543 3.628373 5.017540 5.901100 5.656636 35 H 2.760920 4.045662 5.002594 5.055209 4.096760 36 H 7.316308 8.353763 9.641760 10.052956 9.215607 37 H 8.357543 9.189991 10.560194 11.188204 10.523389 38 H 10.071943 10.677146 12.066092 12.878574 12.390905 39 H 8.157567 8.224637 9.524393 10.647438 10.603848 40 H 5.907481 6.170356 7.524046 8.522143 8.340457 41 H 2.150454 1.081448 2.148975 3.409427 3.876811 42 H 3.915778 3.409221 2.147433 1.083647 2.170203 43 H 3.415506 3.878815 3.388974 2.170864 1.083973 44 H 2.733216 3.973059 4.902246 4.953995 4.023944 45 H 3.465998 4.491231 5.710686 6.128662 5.423895 46 H 3.343099 3.695431 4.800621 5.513072 5.283968 47 H 4.029729 4.760500 5.691409 6.022880 5.463474 48 H 2.683949 3.213307 3.975408 4.305061 3.920288 31 32 33 34 35 31 C 0.000000 32 H 6.487039 0.000000 33 H 3.047613 4.167456 0.000000 34 H 4.450382 4.854821 4.843121 0.000000 35 H 2.821680 7.141566 4.805762 3.539154 0.000000 36 H 7.849095 8.717517 8.573964 5.297215 5.226320 37 H 9.139828 8.320609 9.274948 5.687766 6.840437 38 H 11.036064 9.015108 10.865804 7.052840 8.963701 39 H 9.443471 7.170215 9.363683 4.999115 8.085098 40 H 7.130172 6.297120 7.466272 2.754062 5.626219 41 H 3.373411 5.185919 4.017213 3.191378 4.534480 42 H 3.394550 7.945883 4.653329 6.953873 6.063978 43 H 2.135921 8.016560 4.052363 6.574135 4.562781 44 H 2.791583 5.177488 2.742019 3.623987 2.605964 45 H 4.101588 4.599505 3.821542 2.526024 3.062848 46 H 4.282234 7.317046 6.162434 2.698418 3.063321 47 H 4.465135 8.551667 6.812291 3.958798 2.528115 48 H 3.114577 7.832349 5.678863 3.791073 2.480954 36 37 38 39 40 36 H 0.000000 37 H 2.320407 0.000000 38 H 4.727807 2.462073 0.000000 39 H 6.311685 4.961371 4.304717 0.000000 40 H 4.766376 4.301860 4.961789 2.477331 0.000000 41 H 8.273500 8.876815 10.159930 7.395637 5.501571 42 H 11.117578 12.271774 13.951283 11.629342 9.546651 43 H 9.708660 11.151186 13.123667 11.556648 9.250154 44 H 6.017608 7.075927 9.016448 8.241433 6.057223 45 H 4.816294 5.494302 7.295414 6.595772 4.526340 46 H 5.846401 6.913042 8.486451 6.390668 4.054378 47 H 5.425955 7.015549 8.911494 7.564037 5.172909 48 H 6.740651 8.147084 9.955444 8.097269 5.711598 41 42 43 44 45 41 H 0.000000 42 H 4.290664 0.000000 43 H 4.960189 2.535915 0.000000 44 H 4.461935 5.950840 4.498311 0.000000 45 H 4.572335 7.184221 6.067390 1.775060 0.000000 46 H 3.533541 6.475900 6.118182 4.772449 4.395147 47 H 4.927941 6.944940 6.044700 4.953105 4.849416 48 H 3.563755 5.208555 4.622445 4.450651 4.753117 46 47 48 46 H 0.000000 47 H 1.778630 0.000000 48 H 1.773140 1.774393 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320837 0.0727617 0.0650999 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8702016879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8115573030 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000560 0.000230 -0.000350 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120175 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002730 0.000002236 -0.000023106 2 9 0.000002401 0.000002500 -0.000002813 3 9 0.000005560 -0.000000264 -0.000003183 4 8 0.000006299 0.000018853 0.000015978 5 7 -0.000012676 0.000028934 0.000004746 6 7 0.000007379 -0.000010456 -0.000016730 7 7 0.000005373 0.000001607 -0.000001059 8 7 -0.000007258 -0.000001081 0.000000297 9 7 0.027138945 -0.015852611 0.024749721 10 6 -0.000001696 -0.000000622 -0.000001947 11 6 -0.000004368 -0.000000752 0.000004658 12 6 -0.000000795 -0.000007700 -0.000007383 13 6 0.000000376 -0.000025355 0.000002957 14 6 -0.000010114 -0.000000293 -0.000005315 15 6 -0.000002171 0.000003853 -0.000002944 16 6 -0.000022044 0.000015733 0.000001821 17 6 0.000025429 -0.000005280 -0.000004684 18 6 -0.000036788 0.000007344 -0.000006624 19 6 -0.026549040 0.015511271 -0.024212452 20 6 0.000076574 -0.000038676 0.000069769 21 6 -0.000063098 0.000035886 -0.000128568 22 6 0.000402975 -0.000164972 -0.000155745 23 6 -0.000764556 0.000445356 -0.000701413 24 6 -0.000074628 -0.000029910 0.000459961 25 6 -0.000115472 0.000072814 -0.000039164 26 6 0.000022805 0.000009069 0.000006380 27 6 -0.000005078 -0.000007015 -0.000003992 28 6 -0.000005310 0.000000681 0.000002913 29 6 0.000003505 0.000003416 0.000001194 30 6 -0.000002426 -0.000003465 -0.000001384 31 6 -0.000000448 0.000001107 0.000001507 32 1 -0.000000530 0.000000985 0.000000801 33 1 -0.000002331 0.000003642 0.000003637 34 1 -0.000014971 -0.000023076 0.000001190 35 1 0.000007036 0.000006214 -0.000004335 36 1 0.000003933 0.000006687 -0.000000348 37 1 -0.000011574 0.000002173 -0.000010741 38 1 -0.000008343 0.000000736 0.000017790 39 1 0.000015263 -0.000004053 -0.000010553 40 1 -0.000011814 0.000003104 -0.000005491 41 1 0.000001168 0.000002584 0.000002286 42 1 -0.000001123 -0.000002710 -0.000001418 43 1 0.000000481 0.000000543 -0.000000024 44 1 -0.000012093 -0.000014716 0.000001564 45 1 0.000015705 0.000006856 0.000003743 46 1 0.000003829 0.000003175 -0.000004062 47 1 0.000004269 -0.000003019 0.000005581 48 1 -0.000005832 -0.000001330 -0.000003017 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138945 RMS 0.004665060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004782 RMS 0.002481825 Search for a local minimum. Step number 182 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312014 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31654 -0.00002 0.00000 -0.00002 -0.00002 3.31652 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58095 -0.00000 0.00000 -0.00000 -0.00000 2.58095 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57169 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55918 -0.00000 0.00000 -0.00000 -0.00000 2.55918 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50379 0.00000 0.00000 0.00000 0.00000 2.50379 R11 2.57878 -0.00000 0.00000 -0.00000 -0.00000 2.57878 R12 2.49802 0.00000 0.00000 0.00000 0.00000 2.49802 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61738 0.00000 0.00000 0.00000 0.00000 2.61739 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94981 -0.00000 0.00000 -0.00000 -0.00000 2.94981 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97288 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91131 -0.00000 0.00000 -0.00000 -0.00000 2.91131 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78236 0.00005 0.00000 0.00007 0.00007 2.78242 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65637 -0.00012 0.00000 -0.00014 -0.00014 2.65622 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62250 0.00012 0.00000 0.00015 0.00015 2.62265 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65428 -0.00034 0.00000 -0.00043 -0.00043 2.65385 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64185 -0.00000 0.00000 -0.00000 -0.00000 2.64185 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86820 -0.00001 0.00000 -0.00001 -0.00001 1.86819 A3 1.91206 -0.00000 0.00000 -0.00000 -0.00000 1.91206 A4 2.10180 0.00000 0.00000 0.00001 0.00001 2.10180 A5 2.26496 -0.00000 0.00000 -0.00000 -0.00000 2.26495 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96722 0.00001 0.00000 0.00002 0.00002 1.96724 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95468 0.00000 0.00000 0.00000 0.00000 1.95468 A16 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A17 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A18 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A19 1.91600 -0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.90112 0.00000 0.00000 0.00000 0.00000 1.90112 A21 1.91833 0.00000 0.00000 0.00000 0.00000 1.91833 A22 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A23 1.86770 0.00000 0.00000 0.00000 0.00000 1.86770 A24 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91655 A25 1.90696 -0.00000 0.00000 -0.00000 -0.00000 1.90695 A26 1.92875 0.00000 0.00000 0.00000 0.00000 1.92876 A27 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A28 1.92619 -0.00001 0.00000 -0.00001 -0.00001 1.92618 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91505 0.00000 0.00000 0.00001 0.00001 1.91505 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90624 A32 1.89260 0.00000 0.00000 0.00000 0.00000 1.89261 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 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Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032638 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.386570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012713 7.923572 6.658861 2 9 0 -2.050734 10.792473 2.834563 3 9 0 2.376214 9.528543 -0.065140 4 8 0 1.080345 8.396950 4.427449 5 7 0 1.116773 11.146924 5.106423 6 7 0 2.111930 10.852743 5.986827 7 7 0 2.784664 12.455398 4.521226 8 7 0 -0.512338 7.354953 6.481520 9 7 0 3.797285 4.318423 12.037681 10 6 0 3.081606 11.665559 5.593699 11 6 0 1.544398 12.095261 4.239350 12 6 0 -0.120719 10.396283 5.121381 13 6 0 -0.070093 9.166385 4.161477 14 6 0 -1.365356 8.292718 4.345566 15 6 0 -1.340440 7.064038 3.416500 16 6 0 -1.496239 7.844176 5.779019 17 6 0 -2.218209 7.248171 8.039231 18 6 0 -0.891508 7.016935 7.770075 19 6 0 3.001172 4.783646 11.311456 20 6 0 0.107436 6.452879 8.693058 21 6 0 -0.129852 6.387440 10.076951 22 6 0 0.812116 5.840073 10.936717 23 6 0 2.026154 5.349036 10.426621 24 6 0 2.277829 5.419482 9.046799 25 6 0 1.327328 5.965625 8.193961 26 6 0 0.044058 9.657287 2.718763 27 6 0 1.171508 9.351788 1.950685 28 6 0 1.279129 9.838555 0.653603 29 6 0 0.299097 10.634054 0.072310 30 6 0 -0.830582 10.947258 0.827705 31 6 0 -0.935082 10.457256 2.121608 32 1 0 4.035318 11.695192 6.102026 33 1 0 0.925691 12.478640 3.440429 34 1 0 0.968668 8.014181 5.317401 35 1 0 -2.229473 8.913771 4.097509 36 1 0 -2.764446 7.040861 8.947307 37 1 0 -1.050556 6.785354 10.490661 38 1 0 0.621627 5.796840 12.003541 39 1 0 3.215764 5.044058 8.652299 40 1 0 1.520102 6.014256 7.128833 41 1 0 1.961387 8.746521 2.374092 42 1 0 0.425214 10.995099 -0.941608 43 1 0 -1.629673 11.563283 0.431516 44 1 0 -0.947121 11.054446 4.848557 45 1 0 -0.262530 10.057505 6.147897 46 1 0 -0.443728 6.472715 3.611420 47 1 0 -2.221794 6.438738 3.582240 48 1 0 -1.328992 7.377671 2.369892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876603 0.000000 3 F 8.765197 5.440925 0.000000 4 O 4.685767 4.251996 4.810732 0.000000 5 N 5.463765 3.914088 5.563310 2.832788 0.000000 6 N 5.940845 5.221893 6.200779 3.086542 1.360879 7 N 7.662671 5.384350 5.456012 4.402782 2.199186 8 N 2.570341 5.242471 7.478435 2.800287 4.350166 9 N 9.397067 12.681090 13.253040 9.051617 10.092370 10 C 7.230337 5.892030 6.089899 4.006118 2.089734 11 C 6.635080 4.073777 5.080216 3.732054 1.354260 12 C 4.103873 3.018520 5.821311 2.433399 1.447437 13 C 4.054692 2.885793 4.896925 1.409354 2.494816 14 C 2.863807 3.000274 5.914469 2.449291 3.858285 15 C 3.748093 3.839843 5.657661 2.942597 5.056056 16 C 1.755027 4.203539 7.210214 2.961602 4.264782 17 C 1.729978 6.299103 9.591124 5.024453 5.909632 18 C 2.560526 6.321215 8.853066 4.118955 5.308959 19 C 8.226335 11.553591 12.342267 8.008439 9.085412 20 C 4.004525 7.603403 9.555789 4.787629 5.993061 21 C 4.727994 8.691737 10.909121 6.117155 6.993777 22 C 6.104944 9.918018 11.708633 6.998581 7.889729 23 C 6.798119 10.192711 11.299021 6.795175 7.921300 24 C 6.321593 9.284253 9.996074 5.624738 7.048277 25 C 5.002604 7.964478 9.055788 4.489873 6.035155 26 C 5.279583 2.385416 3.633957 2.362614 3.011753 27 C 6.458671 3.638633 2.355019 2.656009 3.631004 28 C 7.625627 4.093230 1.347700 4.044706 4.643898 29 C 7.854773 3.629992 2.357003 4.958045 5.125809 30 C 6.921472 2.353765 3.618490 4.807689 4.705261 31 C 5.596675 1.365779 4.075422 3.691031 3.687122 32 H 8.013110 6.966437 6.743956 4.734392 3.132049 33 H 6.827736 3.474095 4.805841 4.202180 2.141381 34 H 4.202276 4.795850 5.765954 0.975192 3.143331 35 H 2.855606 2.270793 6.238425 3.366134 4.147558 36 H 2.465319 7.207608 10.669543 6.086913 6.831984 37 H 4.452897 8.699034 11.432095 6.625747 7.260209 38 H 6.804191 10.778127 12.753715 8.022977 8.742929 39 H 7.145581 9.727607 9.839167 5.800971 7.363694 40 H 4.940928 7.350033 8.052105 3.628787 5.531465 41 H 6.616507 4.527148 2.594898 2.261572 3.733757 42 H 8.889363 4.520049 2.593335 6.000529 6.089334 43 H 7.344394 2.558529 4.520395 5.773849 5.437928 44 H 4.164882 2.311442 6.125142 3.369010 2.081995 45 H 3.518276 3.836148 6.770864 2.742389 2.043032 46 H 4.241647 4.674000 5.550428 2.586771 5.149604 47 H 3.506549 4.420779 6.632643 3.931043 5.969605 48 H 4.639847 3.521037 4.927899 3.328270 5.260954 6 7 8 9 10 6 N 0.000000 7 N 2.273557 0.000000 8 N 4.400686 6.381812 0.000000 9 N 9.063696 11.123528 7.659262 0.000000 10 C 1.324950 1.364631 5.682076 9.798853 0.000000 11 C 2.218021 1.321897 5.632763 11.241382 2.093301 12 C 2.437637 3.611287 3.354554 10.006315 3.476929 13 C 3.307102 4.369973 2.976486 10.024666 4.269699 14 C 4.619413 5.880597 2.483817 10.080502 5.719210 15 C 5.734084 6.877766 3.188218 10.404777 6.743047 16 C 4.702504 6.416506 1.304189 8.923183 5.966069 17 C 5.996283 8.032454 2.312544 7.794690 7.319972 18 C 5.187873 7.324352 1.385062 6.890516 6.490913 19 C 8.122583 10.247433 6.502665 1.173725 8.947622 20 C 5.540802 7.784727 2.467541 5.418246 6.754536 21 C 6.457061 8.728150 3.742927 4.852597 7.633581 22 C 7.163644 9.424012 4.888540 3.526864 8.224033 23 C 7.071769 9.270890 5.102104 2.606642 8.023066 24 C 6.237890 8.381038 4.255788 3.530787 7.182161 25 C 5.419498 7.598024 2.871769 4.856763 6.506006 26 C 4.047894 4.311521 4.446196 11.376837 4.639516 27 C 4.407687 4.340778 5.229833 11.574841 4.719487 28 C 5.492305 4.906425 6.583483 12.900007 5.566993 29 C 6.189967 5.411856 7.244923 13.974785 6.268340 30 C 5.940021 5.383919 6.706085 13.821077 6.207726 31 C 4.937672 4.856671 5.367666 12.586067 5.445107 32 H 2.102954 2.154293 6.297847 9.471292 1.081130 33 H 3.245743 2.150452 6.129301 12.196226 3.153671 34 H 3.132509 4.863759 1.995779 8.174464 4.227696 35 H 5.116337 6.153391 3.325954 10.976582 6.165912 36 H 6.861044 8.927487 3.354213 7.747154 8.173790 37 H 6.843208 9.082537 4.085013 5.655138 8.054279 38 H 7.999000 10.246959 5.848616 3.503096 9.032134 39 H 6.485678 8.495857 4.894003 3.510772 7.295020 40 H 5.006535 7.063076 2.519384 5.670820 6.060706 41 H 4.184577 4.363913 4.992669 10.787193 4.487932 42 H 7.132215 6.127155 8.320607 14.980348 7.086337 43 H 6.735424 6.083417 7.453927 14.718795 6.989616 44 H 3.270188 3.999504 4.067168 10.934665 4.142383 45 H 2.509264 4.204919 2.734502 9.171081 3.751828 46 H 5.599873 6.858772 3.003419 9.676210 6.582023 47 H 6.636764 7.883306 3.488196 10.593372 7.713085 48 H 6.082622 6.879950 4.192007 11.362388 6.944947 11 12 13 14 15 11 C 0.000000 12 C 2.537148 0.000000 13 C 3.345289 1.560970 0.000000 14 C 4.789288 2.564370 1.573178 0.000000 15 C 5.857694 3.936775 2.566834 1.540597 0.000000 16 C 5.448649 2.972842 2.529540 1.507683 2.492867 17 C 7.217382 4.777439 4.830210 3.932125 4.708931 18 C 6.647484 4.362302 4.279817 3.685026 4.376913 19 C 10.276020 8.919917 8.931028 8.938892 9.294091 20 C 7.330542 5.325351 5.284871 4.945181 5.505627 21 C 8.334262 6.374055 6.535972 6.164847 6.803302 22 C 9.193386 7.446299 7.599113 7.362074 7.917402 23 C 9.166567 7.630815 7.630100 7.559553 7.963478 24 C 8.259268 6.777203 6.589262 6.605291 6.891785 25 C 7.297842 5.582859 5.334658 5.241761 5.581006 26 C 3.241438 2.519095 1.528214 2.548526 3.021360 27 C 3.592169 3.579684 2.542351 3.645924 3.700310 28 C 4.245076 4.715048 3.818035 4.797239 4.711017 29 C 4.588041 5.072071 4.360234 5.149075 5.159138 30 C 4.312513 4.386700 3.855372 4.439360 4.694808 31 C 3.649071 3.108946 2.564298 3.133105 3.654448 32 H 3.135969 4.463348 5.197595 6.620367 7.586726 33 H 1.080765 2.873462 3.533062 4.856965 5.869739 34 H 4.260149 2.626709 1.934620 2.543563 3.138180 35 H 4.938026 2.773625 2.175047 1.092674 2.162328 36 H 8.141127 5.734619 5.889105 4.969972 5.711231 37 H 8.602778 6.537015 6.832948 6.335096 7.085581 38 H 10.040133 8.310841 8.563309 8.295908 8.899032 39 H 8.484518 7.228127 6.925165 7.077317 7.228618 40 H 6.732631 5.091593 4.611923 4.611273 4.802724 41 H 3.855791 3.821581 2.738237 3.893568 3.849601 42 H 5.413433 6.116900 5.443437 6.201872 6.128938 43 H 4.985712 5.062970 4.700002 5.107469 5.407123 44 H 2.768049 1.091123 2.192266 2.838143 4.257798 45 H 3.325656 1.090236 2.185633 2.753016 4.193241 46 H 5.996662 4.216480 2.774531 2.168128 1.091673 47 H 6.827316 4.737682 3.522129 2.180228 1.093276 48 H 5.831544 4.259417 2.827385 2.177595 1.092650 16 17 18 19 20 16 C 0.000000 17 C 2.446431 0.000000 18 C 2.239270 1.373335 0.000000 19 C 7.758957 6.635004 5.716811 0.000000 20 C 3.605428 2.543345 1.472395 4.244532 0.000000 21 C 4.739337 3.042104 2.509594 3.728199 1.405613 22 C 5.995564 4.422786 3.783513 2.459356 2.430249 23 C 6.342963 5.226945 4.283909 1.432920 2.811616 24 C 5.549876 4.957182 3.771814 2.460932 2.429742 25 C 4.163344 3.773552 2.491619 3.730631 1.405223 26 C 3.876216 6.263312 5.776027 10.311706 6.779709 27 C 4.903662 7.279133 6.600974 10.575426 7.415896 28 C 6.160365 8.572571 7.957221 11.920879 8.801619 29 C 6.600998 9.015147 8.588170 12.955573 9.583123 30 C 5.881133 8.222827 7.977948 12.750745 9.107311 31 C 4.529872 6.852949 6.613840 11.495097 7.765683 32 H 6.747799 7.914251 6.995862 8.716483 7.044398 33 H 5.728263 7.641394 7.202656 11.201500 8.035512 34 H 2.513515 4.260436 3.235794 7.106063 3.817649 35 H 2.123473 4.279197 4.344637 9.821334 5.712810 36 H 3.505954 1.079793 2.212316 6.627712 2.942460 37 H 4.849671 2.754473 2.735054 4.593151 2.163992 38 H 6.886336 5.087905 4.658374 2.677270 3.413806 39 H 6.188649 5.895933 4.641148 2.680481 3.412938 40 H 3.777423 4.040587 2.689316 4.604596 2.152862 41 H 4.935882 7.197769 6.344061 9.831684 6.973325 42 H 7.667276 10.083781 9.667107 13.976956 10.656432 43 H 6.515009 8.766065 8.664213 13.630161 9.868477 44 H 3.387200 5.126773 4.983959 9.832650 6.088242 45 H 2.560652 3.910779 3.503161 8.070173 4.428098 46 H 2.772574 4.832766 4.217948 8.602956 5.111479 47 H 2.706940 4.529897 4.431922 9.474149 5.616581 48 H 3.444959 5.740112 5.429870 10.267953 6.549885 21 22 23 24 25 21 C 0.000000 22 C 1.387845 0.000000 23 C 2.418452 1.405419 0.000000 24 C 2.791967 2.428374 1.404355 0.000000 25 C 2.418047 2.793549 2.419361 1.388905 0.000000 26 C 8.053886 9.093723 9.049906 7.936797 6.727031 27 C 8.747405 9.654537 9.412435 8.187906 7.104145 28 C 10.133849 11.043025 10.780802 9.537889 8.476963 29 C 10.877066 11.886159 11.752697 10.566389 9.424049 30 C 10.335934 11.444385 11.473457 10.381331 9.150682 31 C 8.972139 10.103328 10.189999 9.146597 7.884588 32 H 7.830766 8.248981 7.938045 7.151572 6.673630 33 H 9.069747 10.013881 10.042367 9.115446 8.073211 34 H 5.148432 6.027269 5.858789 4.728083 3.549622 35 H 6.822352 8.091579 8.418750 7.551244 6.174408 36 H 2.940092 4.265143 5.291548 5.297481 4.297240 37 H 1.084983 2.135901 3.396064 3.876660 3.406042 38 H 2.150646 1.084559 2.158680 3.409945 3.878066 39 H 3.876526 3.410239 2.157870 1.084572 2.150709 40 H 3.398972 3.877056 3.402060 2.146276 1.083524 41 H 8.323015 9.115197 8.740156 7.462864 6.481226 42 H 11.956056 12.954482 12.793657 11.588268 10.467476 43 H 11.048675 12.209697 12.324124 11.279980 10.016645 44 H 7.055847 8.206722 8.515096 7.731646 6.500842 45 H 5.378146 6.471043 6.761304 6.030615 4.843296 46 H 6.473707 7.459045 7.335525 6.169239 4.938973 47 H 6.823498 7.978180 8.128841 7.151705 5.838499 48 H 7.862395 8.963205 8.960092 7.837394 6.555127 26 27 28 29 30 26 C 0.000000 27 C 1.398004 0.000000 28 C 2.413119 1.389585 0.000000 29 C 2.832460 2.435898 1.389670 0.000000 30 C 2.450535 2.795527 2.389647 1.394594 0.000000 31 C 1.398306 2.385161 2.727739 2.398766 1.387519 32 H 5.615130 5.561168 6.381927 7.172366 7.214905 33 H 3.042714 3.472314 3.855044 3.890931 3.500850 34 H 3.210548 3.628376 5.017543 5.901105 5.656643 35 H 2.760924 4.045662 5.002599 5.055221 4.096778 36 H 7.316293 8.353731 9.641738 10.052955 9.215623 37 H 8.357546 9.189959 10.560169 11.188212 10.523429 38 H 10.071928 10.677075 12.066020 12.878545 12.390925 39 H 8.157723 8.224789 9.524542 10.647592 10.604007 40 H 5.907545 6.170401 7.524090 8.522200 8.340530 41 H 2.150452 1.081449 2.148976 3.409426 3.876809 42 H 3.915781 3.409221 2.147432 1.083647 2.170203 43 H 3.415508 3.878814 3.388973 2.170864 1.083973 44 H 2.733223 3.973071 4.902266 4.954021 4.023969 45 H 3.465996 4.491223 5.710684 6.128669 5.423909 46 H 3.343093 3.695414 4.800603 5.513060 5.283963 47 H 4.029731 4.760496 5.691408 6.022887 5.463487 48 H 2.683958 3.213312 3.975411 4.305065 3.920295 31 32 33 34 35 31 C 0.000000 32 H 6.486994 0.000000 33 H 3.047582 4.167454 0.000000 34 H 4.450390 4.854876 4.843167 0.000000 35 H 2.821698 7.141568 4.805736 3.539138 0.000000 36 H 7.849108 8.717523 8.573928 5.297141 5.226330 37 H 9.139871 8.320621 9.274957 5.687697 6.840497 38 H 11.036096 9.015083 10.865808 7.052766 8.963781 39 H 9.443631 7.170296 9.363815 4.999262 8.085258 40 H 7.130251 6.297116 7.466318 2.754100 5.626315 41 H 3.373410 5.185879 4.017269 3.191376 4.534473 42 H 3.394551 7.945802 4.653346 6.953877 6.063992 43 H 2.135921 8.016496 4.052323 6.574143 4.562803 44 H 2.791600 5.177493 2.742002 3.623985 2.605952 45 H 4.101601 4.599524 3.821536 2.526014 3.062855 46 H 4.282235 7.317051 6.162441 2.698397 3.063319 47 H 4.465149 8.551671 6.812282 3.958769 2.528112 48 H 3.114587 7.832346 5.678867 3.791068 2.480953 36 37 38 39 40 36 H 0.000000 37 H 2.320484 0.000000 38 H 4.727964 2.462146 0.000000 39 H 6.311669 4.961167 4.304305 0.000000 40 H 4.766352 4.301716 4.961583 2.477399 0.000000 41 H 8.273447 8.876749 10.159816 7.395781 5.501597 42 H 11.117580 12.271782 13.951249 11.629494 9.546706 43 H 9.708692 11.151250 13.123717 11.556808 9.250234 44 H 6.017581 7.075958 9.016495 8.241531 6.057257 45 H 4.816267 5.494321 7.295449 6.595848 4.526354 46 H 5.846384 6.913027 8.486429 6.390884 4.054504 47 H 5.425953 7.015570 8.911531 7.564236 5.173035 48 H 6.740649 8.147101 9.955457 8.097481 5.711721 41 42 43 44 45 41 H 0.000000 42 H 4.290664 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.461940 5.950869 4.498338 0.000000 45 H 4.572318 7.184230 6.067409 1.775060 0.000000 46 H 3.533519 6.475885 6.118180 4.772438 4.395141 47 H 4.927929 6.944946 6.044718 4.953091 4.849411 48 H 3.563758 5.208557 4.622451 4.450649 4.753123 46 47 48 46 H 0.000000 47 H 1.778630 0.000000 48 H 1.773141 1.774394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319422 0.0727093 0.0650490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9980085225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9393783020 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000514 -0.000243 0.000371 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157172 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001119 -0.000013215 0.000009406 2 9 -0.000000395 0.000000535 0.000002282 3 9 -0.000001962 0.000001423 0.000002567 4 8 0.000001492 0.000009106 0.000028921 5 7 -0.000019084 0.000025804 0.000003851 6 7 0.000008677 -0.000014884 -0.000012005 7 7 -0.000002913 -0.000002550 -0.000001377 8 7 0.000000746 -0.000012064 -0.000005087 9 7 -0.015868778 0.009271501 -0.014472977 10 6 0.000000869 -0.000001302 0.000000450 11 6 -0.000001044 0.000005254 0.000000374 12 6 0.000005381 -0.000003286 -0.000009191 13 6 0.000005053 -0.000016098 0.000000711 14 6 -0.000011021 0.000003653 -0.000008320 15 6 -0.000003813 -0.000001809 -0.000000236 16 6 0.000009456 0.000006632 0.000003357 17 6 -0.000013140 0.000006763 0.000002880 18 6 0.000021666 -0.000007164 0.000003179 19 6 0.015523733 -0.009069428 0.014160000 20 6 -0.000043911 0.000025658 -0.000040750 21 6 0.000029378 -0.000038007 0.000072191 22 6 -0.000235766 0.000098376 0.000091400 23 6 0.000446168 -0.000262392 0.000410214 24 6 0.000042641 0.000015476 -0.000268873 25 6 0.000077626 -0.000018869 0.000026185 26 6 0.000019614 0.000008442 0.000003248 27 6 -0.000003587 -0.000008884 -0.000002599 28 6 0.000002930 -0.000001288 -0.000001956 29 6 0.000001781 0.000003898 0.000001824 30 6 -0.000001457 -0.000003795 -0.000001742 31 6 0.000002033 0.000000825 -0.000000340 32 1 -0.000000851 0.000000917 0.000000847 33 1 -0.000002172 0.000004218 0.000003344 34 1 -0.000006563 -0.000013162 -0.000013792 35 1 0.000006360 0.000007646 -0.000003996 36 1 -0.000000418 0.000007707 0.000003622 37 1 0.000003602 -0.000007875 0.000005995 38 1 0.000004094 -0.000000587 -0.000010433 39 1 -0.000008600 0.000003473 0.000006597 40 1 0.000006127 -0.000005022 0.000003223 41 1 0.000002019 0.000002901 0.000000715 42 1 -0.000001125 -0.000002726 -0.000000994 43 1 0.000000667 0.000000463 0.000000140 44 1 -0.000012792 -0.000015054 0.000001096 45 1 0.000016751 0.000009534 0.000005989 46 1 0.000003864 0.000003417 -0.000005041 47 1 0.000003882 -0.000004502 0.000003781 48 1 -0.000006098 0.000000341 0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868778 RMS 0.002727945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393208 RMS 0.001451278 Search for a local minimum. Step number 183 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312007 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 0.00001 0.00000 0.00002 0.00002 3.31654 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58095 0.00000 0.00000 0.00000 0.00000 2.58095 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84283 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57169 R8 2.55918 0.00000 0.00000 0.00000 0.00000 2.55918 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50379 R11 2.57878 0.00000 0.00000 0.00000 0.00000 2.57878 R12 2.49802 -0.00000 0.00000 -0.00000 -0.00000 2.49802 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61739 -0.00000 0.00000 -0.00000 -0.00000 2.61738 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94981 0.00000 0.00000 0.00000 0.00000 2.94981 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97288 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91131 0.00000 0.00000 0.00000 0.00000 2.91131 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78242 -0.00003 0.00000 -0.00007 -0.00007 2.78236 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65622 0.00007 0.00000 0.00015 0.00015 2.65637 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62265 -0.00007 0.00000 -0.00015 -0.00015 2.62250 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65385 0.00020 0.00000 0.00043 0.00043 2.65428 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R43 2.64185 0.00000 0.00000 0.00000 0.00000 2.64185 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86819 0.00000 0.00000 0.00000 0.00000 1.86820 A3 1.91206 0.00000 0.00000 0.00000 0.00000 1.91206 A4 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A5 2.26495 0.00000 0.00000 0.00000 0.00000 2.26495 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78653 A8 1.96724 -0.00001 0.00000 -0.00001 -0.00001 1.96722 A9 2.01419 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95468 0.00000 0.00000 0.00000 0.00000 1.95468 A16 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A17 1.85676 -0.00000 0.00000 -0.00000 -0.00000 1.85676 A18 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.90112 0.00000 0.00000 0.00000 0.00000 1.90112 A21 1.91833 -0.00000 0.00000 -0.00000 -0.00000 1.91833 A22 1.92496 0.00000 0.00000 0.00001 0.00001 1.92497 A23 1.86770 0.00000 0.00000 0.00000 0.00000 1.86770 A24 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91655 A25 1.90695 0.00000 0.00000 0.00000 0.00000 1.90696 A26 1.92876 -0.00000 0.00000 -0.00001 -0.00001 1.92875 A27 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A28 1.92618 0.00000 0.00000 0.00001 0.00001 1.92619 A29 1.88484 -0.00000 0.00000 -0.00000 -0.00000 1.88483 A30 1.91505 -0.00000 0.00000 -0.00001 -0.00001 1.91505 A31 1.90624 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98101 0.00000 0.00000 0.00000 0.00000 1.98101 A40 2.13909 -0.00000 0.00000 -0.00001 -0.00001 2.13908 A41 2.16306 0.00000 0.00000 0.00001 0.00001 2.16306 A42 1.93159 -0.00001 0.00000 -0.00002 -0.00002 1.93157 A43 2.11023 0.00000 0.00000 0.00000 0.00000 2.11024 A44 2.24105 0.00001 0.00000 0.00001 0.00001 2.24106 A45 1.98854 0.00001 0.00000 0.00002 0.00002 1.98856 A46 2.08397 -0.00000 0.00000 -0.00001 -0.00001 2.08396 A47 2.21062 -0.00000 0.00000 -0.00001 -0.00001 2.21061 A48 2.11820 -0.00002 0.00000 -0.00004 -0.00004 2.11816 A49 2.09343 -0.00002 0.00000 -0.00005 -0.00005 2.09338 A50 2.07156 0.00004 0.00000 0.00009 0.00009 2.07165 A51 2.11030 0.00001 0.00000 0.00003 0.00003 2.11033 A52 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A53 2.07646 -0.00002 0.00000 -0.00003 -0.00003 2.07642 A54 2.09354 -0.00004 0.00000 -0.00009 -0.00009 2.09345 A55 2.10120 0.00002 0.00000 0.00005 0.00005 2.10125 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09968 -0.00000 0.00000 -0.00001 -0.00001 2.09967 A59 2.08735 0.00001 0.00000 0.00002 0.00002 2.08738 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09476 A61 2.08863 0.00002 0.00000 0.00004 0.00004 2.08867 A62 2.09971 0.00002 0.00000 0.00005 0.00005 2.09975 A63 2.10872 0.00001 0.00000 0.00003 0.00003 2.10875 A64 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 A65 2.09382 -0.00001 0.00000 -0.00003 -0.00003 2.09379 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13486 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13965 A85 3.14454 0.00000 0.00000 0.00001 0.00001 3.14455 D1 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D2 3.13300 -0.00000 0.00000 -0.00001 -0.00001 3.13299 D3 0.00754 -0.00000 0.00000 -0.00000 -0.00000 0.00754 D4 -3.10939 -0.00000 0.00000 -0.00001 -0.00001 -3.10940 D5 1.16429 0.00001 0.00000 0.00002 0.00002 1.16431 D6 -0.95130 0.00001 0.00000 0.00002 0.00002 -0.95128 D7 -3.05005 0.00001 0.00000 0.00003 0.00003 -3.05002 D8 0.01095 0.00000 0.00000 0.00000 0.00000 0.01096 D9 3.06165 -0.00000 0.00000 -0.00001 -0.00001 3.06164 D10 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0.00000 0.00000 0.01296 D29 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 D30 0.90226 0.00001 0.00000 0.00003 0.00003 0.90229 D31 3.02289 0.00002 0.00000 0.00004 0.00004 3.02293 D32 -1.14224 0.00001 0.00000 0.00003 0.00003 -1.14221 D33 3.03258 0.00001 0.00000 0.00003 0.00003 3.03261 D34 -1.12998 0.00002 0.00000 0.00004 0.00004 -1.12994 D35 0.98808 0.00001 0.00000 0.00003 0.00003 0.98811 D36 -1.15619 0.00001 0.00000 0.00003 0.00003 -1.15616 D37 0.96444 0.00002 0.00000 0.00004 0.00004 0.96448 D38 3.08250 0.00001 0.00000 0.00003 0.00003 3.08253 D39 -1.01844 0.00000 0.00000 0.00000 0.00000 -1.01844 D40 1.10917 -0.00000 0.00000 -0.00000 -0.00000 1.10917 D41 -3.10797 0.00000 0.00000 0.00000 0.00000 -3.10796 D42 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D43 -1.00748 -0.00000 0.00000 -0.00000 -0.00000 -1.00749 D44 1.05857 0.00000 0.00000 0.00000 0.00000 1.05857 D45 1.04317 0.00000 0.00000 0.00000 0.00000 1.04317 D46 -3.11241 -0.00000 0.00000 -0.00000 -0.00000 -3.11241 D47 -1.04635 0.00000 0.00000 0.00000 0.00000 -1.04635 D48 -0.03502 0.00000 0.00000 0.00001 0.00001 -0.03501 D49 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D50 2.04121 0.00000 0.00000 0.00001 0.00001 2.04122 D51 -1.06402 0.00000 0.00000 0.00000 0.00000 -1.06402 D52 -2.13134 0.00000 0.00000 0.00001 0.00001 -2.13133 D53 1.04662 -0.00000 0.00000 -0.00000 -0.00000 1.04661 D54 0.99847 -0.00000 0.00000 -0.00001 -0.00001 0.99846 D55 3.09741 -0.00000 0.00000 -0.00000 -0.00000 3.09741 D56 -1.08890 -0.00000 0.00000 -0.00000 -0.00000 -1.08890 D57 -1.13561 -0.00001 0.00000 -0.00001 -0.00001 -1.13563 D58 0.96333 -0.00001 0.00000 -0.00001 -0.00001 0.96332 D59 3.06021 -0.00001 0.00000 -0.00001 -0.00001 3.06020 D60 3.07519 -0.00000 0.00000 -0.00001 -0.00001 3.07518 D61 -1.10905 -0.00000 0.00000 -0.00001 -0.00001 -1.10906 D62 0.98782 -0.00000 0.00000 -0.00001 -0.00001 0.98781 D63 2.35437 0.00001 0.00000 0.00001 0.00001 2.35438 D64 -0.79622 0.00000 0.00000 0.00000 0.00000 -0.79622 D65 -1.78770 0.00001 0.00000 0.00001 0.00001 -1.78769 D66 1.34489 0.00000 0.00000 0.00000 0.00000 1.34489 D67 0.29308 0.00001 0.00000 0.00001 0.00001 0.29309 D68 -2.85752 0.00000 0.00000 0.00000 0.00000 -2.85751 D69 -0.01301 0.00000 0.00000 0.00000 0.00000 -0.01301 D70 3.13994 0.00000 0.00000 0.00000 0.00000 3.13995 D71 3.10158 0.00000 0.00000 0.00001 0.00001 3.10159 D72 -0.02865 0.00000 0.00000 0.00001 0.00001 -0.02864 D73 2.87698 0.00002 0.00000 0.00004 0.00004 2.87702 D74 -0.26516 0.00002 0.00000 0.00004 0.00004 -0.26512 D75 -0.27654 0.00002 0.00000 0.00004 0.00004 -0.27650 D76 2.86451 0.00002 0.00000 0.00004 0.00004 2.86455 D77 3.12881 0.00000 0.00000 0.00000 0.00000 3.12881 D78 -0.03411 0.00000 0.00000 0.00000 0.00000 -0.03411 D79 -0.01224 0.00000 0.00000 0.00000 0.00000 -0.01224 D80 3.10802 0.00000 0.00000 0.00000 0.00000 3.10803 D81 -3.13203 0.00000 0.00000 0.00000 0.00000 -3.13203 D82 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D83 0.00903 -0.00000 0.00000 -0.00000 -0.00000 0.00903 D84 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D85 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D86 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D87 -3.11396 -0.00000 0.00000 -0.00001 -0.00001 -3.11396 D88 0.01753 -0.00000 0.00000 -0.00000 -0.00000 0.01753 D89 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D90 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D91 0.00966 -0.00000 0.00000 -0.00000 -0.00000 0.00966 D92 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12905 D93 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D94 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D95 -0.00569 0.00000 0.00000 0.00000 0.00000 -0.00568 D96 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D99 3.13944 -0.00000 0.00000 -0.00000 -0.00000 3.13944 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.10819 -0.00000 0.00000 -0.00001 -0.00001 -3.10820 D102 0.02107 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0.00172 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D121 3.13357 0.00000 0.00000 0.00000 0.00000 3.13357 D122 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D123 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00807 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032679 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.637917D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012169 7.923122 6.659478 2 9 0 -2.050633 10.792107 2.835172 3 9 0 2.376106 9.528437 -0.064959 4 8 0 1.080728 8.396778 4.427761 5 7 0 1.117022 11.146775 5.106712 6 7 0 2.112311 10.852642 5.986986 7 7 0 2.784741 12.455384 4.521339 8 7 0 -0.511765 7.354660 6.481964 9 7 0 3.779992 4.329036 12.021083 10 6 0 3.081877 11.665540 5.593756 11 6 0 1.544469 12.095165 4.239607 12 6 0 -0.120403 10.396033 5.121801 13 6 0 -0.069781 9.166141 4.161888 14 6 0 -1.364982 8.292397 4.346078 15 6 0 -1.340070 7.063721 3.417005 16 6 0 -1.495735 7.843831 5.779536 17 6 0 -2.217556 7.247758 8.039786 18 6 0 -0.890850 7.016608 7.770532 19 6 0 3.001763 4.783740 11.311277 20 6 0 0.108158 6.452612 8.693427 21 6 0 -0.129130 6.387118 10.077395 22 6 0 0.812807 5.839846 10.937128 23 6 0 2.027050 5.348857 10.426861 24 6 0 2.278709 5.419384 9.046809 25 6 0 1.328113 5.965470 8.194167 26 6 0 0.044214 9.657050 2.719165 27 6 0 1.171609 9.351615 1.950981 28 6 0 1.279075 9.838385 0.653887 29 6 0 0.298938 10.633823 0.072687 30 6 0 -0.830686 10.946963 0.828190 31 6 0 -0.935031 10.456958 2.122104 32 1 0 4.035651 11.695232 6.101965 33 1 0 0.925633 12.478520 3.440774 34 1 0 0.969144 8.013982 5.317706 35 1 0 -2.229152 8.913404 4.098092 36 1 0 -2.763726 7.040412 8.947896 37 1 0 -1.049860 6.784945 10.491122 38 1 0 0.622347 5.796566 12.003942 39 1 0 3.216638 5.044064 8.652229 40 1 0 1.520791 6.014178 7.129027 41 1 0 1.961566 8.746397 2.374313 42 1 0 0.424933 10.994870 -0.941246 43 1 0 -1.629853 11.562937 0.432077 44 1 0 -0.946888 11.054128 4.849067 45 1 0 -0.262074 10.057241 6.148332 46 1 0 -0.443305 6.472452 3.611846 47 1 0 -2.221371 6.438364 3.582815 48 1 0 -1.328730 7.377362 2.370400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876571 0.000000 3 F 8.765193 5.440923 0.000000 4 O 4.685799 4.251984 4.810737 0.000000 5 N 5.463812 3.914041 5.563316 2.832803 0.000000 6 N 5.940928 5.221848 6.200737 3.086521 1.360881 7 N 7.662715 5.384282 5.456017 4.402806 2.199183 8 N 2.570346 5.242448 7.478457 2.800320 4.350219 9 N 9.370043 12.654977 13.231669 9.027241 10.068838 10 C 7.230412 5.891972 6.089859 4.006114 2.089733 11 C 6.635108 4.073715 5.080256 3.732093 1.354261 12 C 4.103906 3.018499 5.821320 2.433398 1.447433 13 C 4.054713 2.885778 4.896923 1.409355 2.494815 14 C 2.863810 3.000251 5.914456 2.449299 3.858288 15 C 3.748082 3.839830 5.657638 2.942607 5.056060 16 C 1.755038 4.203513 7.210213 2.961622 4.264813 17 C 1.729964 6.299070 9.591148 5.024505 5.909710 18 C 2.560508 6.321176 8.853090 4.118993 5.309027 19 C 8.225712 11.552988 12.341894 8.007946 9.084993 20 C 4.004471 7.603339 9.555816 4.787649 5.993122 21 C 4.727936 8.691714 10.909237 6.117259 6.993920 22 C 6.104815 9.917957 11.708780 6.998681 7.889854 23 C 6.798069 10.192655 11.299072 6.795185 7.921363 24 C 6.321506 9.284061 9.995905 5.624557 7.048184 25 C 5.002571 7.964370 9.055727 4.489796 6.035136 26 C 5.279588 2.385413 3.633952 2.362615 3.011739 27 C 6.458679 3.638634 2.355015 2.656015 3.631008 28 C 7.625623 4.093231 1.347696 4.044712 4.643898 29 C 7.854753 3.629995 2.357001 4.958048 5.125796 30 C 6.921445 2.353769 3.618487 4.807688 4.705236 31 C 5.596659 1.365781 4.075417 3.691027 3.687092 32 H 8.013201 6.966378 6.743889 4.734377 3.132048 33 H 6.827737 3.474033 4.805937 4.202240 2.141383 34 H 4.202316 4.795832 5.765951 0.975184 3.143370 35 H 2.855604 2.270762 6.238402 3.366139 4.147546 36 H 2.465310 7.207573 10.669569 6.086967 6.832065 37 H 4.452819 8.698992 11.432184 6.625840 7.260359 38 H 6.804060 10.778061 12.753858 8.023074 8.743067 39 H 7.145493 9.727399 9.838976 5.800769 7.363569 40 H 4.940877 7.349889 8.052019 3.628674 5.531395 41 H 6.616530 4.527147 2.594894 2.261584 3.733774 42 H 8.889337 4.520053 2.593334 6.000532 6.089323 43 H 7.344357 2.558535 4.520392 5.773847 5.437897 44 H 4.164874 2.311424 6.125168 3.369011 2.081992 45 H 3.518346 3.836144 6.770865 2.742374 2.043028 46 H 4.241647 4.673987 5.550407 2.586779 5.149616 47 H 3.506526 4.420769 6.632616 3.931053 5.969612 48 H 4.639829 3.521029 4.927871 3.328278 5.260949 6 7 8 9 10 6 N 0.000000 7 N 2.273557 0.000000 8 N 4.400757 6.381880 0.000000 9 N 9.041511 11.102892 7.632523 0.000000 10 C 1.324949 1.364632 5.682153 9.778660 0.000000 11 C 2.218026 1.321895 5.632819 11.218809 2.093304 12 C 2.437632 3.611280 3.354573 9.981063 3.476922 13 C 3.307083 4.369968 2.976503 9.999264 4.269683 14 C 4.619416 5.880593 2.483816 10.054088 5.719209 15 C 5.734079 6.877765 3.188215 10.379003 6.743042 16 C 4.702550 6.416537 1.304183 8.896291 5.966113 17 C 5.996410 8.032547 2.312566 7.767899 7.320099 18 C 5.187983 7.324446 1.385060 6.863454 6.491031 19 C 8.122240 10.247169 6.502059 1.147266 8.947381 20 C 5.540914 7.784837 2.467502 5.391218 6.754672 21 C 6.457276 8.728359 3.742949 4.826475 7.633828 22 C 7.163850 9.424235 4.888520 3.501670 8.224294 23 C 7.071875 9.271031 5.102062 2.579609 8.023219 24 C 6.237828 8.381005 4.255639 3.505569 7.182139 25 C 5.419508 7.598053 2.871696 4.830622 6.506045 26 C 4.047853 4.311495 4.446209 11.352068 4.639472 27 C 4.407646 4.340774 5.229855 11.551490 4.719448 28 C 5.492261 4.906414 6.583500 12.877136 5.566947 29 C 6.189922 5.411821 7.244928 13.951066 6.268285 30 C 5.939975 5.383865 6.706081 13.796237 6.207667 31 C 4.937628 4.856617 5.367662 12.560758 5.445052 32 H 2.102953 2.154295 6.297933 9.453156 1.081130 33 H 3.245747 2.150450 6.129347 12.173050 3.153673 34 H 3.132532 4.863809 1.995820 8.149538 4.227732 35 H 5.116333 6.153363 3.325951 10.949887 6.165898 36 H 6.861182 8.927587 3.354236 7.721158 8.173930 37 H 6.843444 9.082750 4.085029 5.630252 8.054542 38 H 7.999229 10.247202 5.848598 3.482048 9.032421 39 H 6.485571 8.495789 4.893862 3.489672 7.294954 40 H 5.006484 7.063054 2.519298 5.645875 6.060688 41 H 4.184542 4.363934 4.992705 10.764754 4.487906 42 H 7.132171 6.127122 8.320612 14.956996 7.086283 43 H 6.735378 6.083351 7.453916 14.693563 6.989554 44 H 3.270192 3.999497 4.067155 10.909082 4.142383 45 H 2.509263 4.204911 2.734521 9.145482 3.751825 46 H 5.599869 6.858785 3.003425 9.651204 6.582024 47 H 6.636768 7.883306 3.488183 10.567402 7.713086 48 H 6.082601 6.879934 4.192005 11.336975 6.944923 11 12 13 14 15 11 C 0.000000 12 C 2.537147 0.000000 13 C 3.345299 1.560971 0.000000 14 C 4.789289 2.564373 1.573182 0.000000 15 C 5.857702 3.936778 2.566838 1.540598 0.000000 16 C 5.448675 2.972858 2.529552 1.507683 2.492861 17 C 7.217447 4.777481 4.830241 3.932128 4.708923 18 C 6.647552 4.362324 4.279832 3.685013 4.376896 19 C 10.275658 8.919381 8.930487 8.938296 9.293512 20 C 7.330614 5.325347 5.284861 4.945139 5.505584 21 C 8.334416 6.374119 6.536033 6.164853 6.803306 22 C 9.193537 7.446324 7.599150 7.362045 7.917386 23 C 9.166660 7.630806 7.630089 7.559513 7.963438 24 C 8.259198 6.777054 6.589086 6.605117 6.891597 25 C 7.297843 5.582788 5.334574 5.241674 5.580917 26 C 3.241437 2.519098 1.528213 2.548521 3.021355 27 C 3.592200 3.579694 2.542353 3.645919 3.700300 28 C 4.245100 4.715057 3.818035 4.797227 4.710998 29 C 4.588038 5.072075 4.360230 5.149056 5.159113 30 C 4.312482 4.386699 3.855366 4.439339 4.694785 31 C 3.649035 3.108941 2.564290 3.133089 3.654434 32 H 3.135970 4.463342 5.197574 6.620367 7.586718 33 H 1.080765 2.873464 3.533088 4.856966 5.869756 34 H 4.260204 2.626720 1.934619 2.543565 3.138174 35 H 4.937999 2.773624 2.175046 1.092674 2.162331 36 H 8.141194 5.734662 5.889137 4.969978 5.711225 37 H 8.602930 6.537083 6.832997 6.335083 7.085554 38 H 10.040296 8.310874 8.563346 8.295874 8.899003 39 H 8.484420 7.227955 6.924972 7.077135 7.228428 40 H 6.732585 5.091475 4.611801 4.611157 4.802622 41 H 3.855844 3.821595 2.738244 3.893572 3.849599 42 H 5.413432 6.116906 5.443433 6.201851 6.128909 43 H 4.985667 5.062965 4.699994 5.107445 5.407099 44 H 2.768042 1.091124 2.192265 2.838126 4.257787 45 H 3.325652 1.090237 2.185634 2.753035 4.193255 46 H 5.996685 4.216482 2.774532 2.168130 1.091673 47 H 6.827322 4.737688 3.522135 2.180232 1.093277 48 H 5.831541 4.259417 2.827386 2.177592 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446438 0.000000 18 C 2.239252 1.373345 0.000000 19 C 7.758338 6.634406 5.716207 0.000000 20 C 3.605375 2.543315 1.472361 4.243963 0.000000 21 C 4.739327 3.042052 2.509600 3.727704 1.405689 22 C 5.995505 4.422658 3.783457 2.459040 2.430268 23 C 6.342913 5.226914 4.283879 1.432346 2.811621 24 C 5.549725 4.957162 3.771753 2.460623 2.429759 25 C 4.163269 3.773575 2.491618 3.730143 1.405297 26 C 3.876219 6.263330 5.776036 10.311190 6.779700 27 C 4.903669 7.279162 6.600998 10.574975 7.415911 28 C 6.160364 8.572588 7.957237 11.920446 8.801631 29 C 6.600987 9.015145 8.588170 12.955101 9.583115 30 C 5.881118 8.222812 7.977933 12.750220 9.107282 31 C 4.529860 6.852940 6.613826 11.494549 7.765650 32 H 6.747850 7.914403 6.996002 8.716339 7.044568 33 H 5.728278 7.641428 7.202701 11.201106 8.035559 34 H 2.513537 4.260502 3.235845 7.105554 3.817679 35 H 2.123474 4.279189 4.344618 9.820725 5.712760 36 H 3.505965 1.079795 2.212333 6.627142 2.942445 37 H 4.849648 2.754407 2.735062 4.592726 2.164060 38 H 6.886276 5.087784 4.658329 2.677167 3.413838 39 H 6.188499 5.895916 4.641097 2.680387 3.412968 40 H 3.777325 4.040599 2.689314 4.604179 2.152929 41 H 4.935899 7.197817 6.344102 9.831276 6.973363 42 H 7.667263 10.083776 9.667106 13.976498 10.656425 43 H 6.514987 8.766037 8.664188 13.629614 9.868436 44 H 3.387183 5.126767 4.983941 9.832079 6.088200 45 H 2.560686 3.910844 3.503190 8.069601 4.428085 46 H 2.772575 4.832776 4.217947 8.602411 5.111456 47 H 2.706930 4.529871 4.431888 9.473544 5.616518 48 H 3.444952 5.740100 5.429853 10.267391 6.549846 21 22 23 24 25 21 C 0.000000 22 C 1.387765 0.000000 23 C 2.418517 1.405642 0.000000 24 C 2.792187 2.428778 1.404582 0.000000 25 C 2.418242 2.793771 2.419431 1.388827 0.000000 26 C 8.053947 9.093772 9.049903 7.936615 6.726946 27 C 8.747501 9.654641 9.412460 8.187728 7.104072 28 C 10.133942 11.043131 10.780832 9.537713 8.476891 29 C 10.877129 11.886225 11.752709 10.566207 9.423967 30 C 10.335965 11.444402 11.473445 10.381145 9.150591 31 C 8.972164 10.103331 10.189976 9.146410 7.884493 32 H 7.831061 8.249307 7.938241 7.151588 6.673698 33 H 9.069865 10.013992 10.042441 9.115363 8.073200 34 H 5.148547 6.027372 5.858799 4.727908 3.549548 35 H 6.822337 8.091519 8.418704 7.551079 6.174325 36 H 2.940010 4.264972 5.291524 5.297516 4.297297 37 H 1.084979 2.135804 3.396152 3.876876 3.406215 38 H 2.150593 1.084546 2.158892 3.410342 3.878275 39 H 3.876733 3.410636 2.158087 1.084559 2.150659 40 H 3.399147 3.877275 3.402155 2.146184 1.083522 41 H 8.323142 9.115344 8.740200 7.462694 6.481167 42 H 11.956121 12.954554 12.793674 11.588088 10.467396 43 H 11.048685 12.209687 12.324100 11.279792 10.016549 44 H 7.055857 8.206689 8.515058 7.731485 6.500751 45 H 5.378198 6.471040 6.761271 6.030462 4.843215 46 H 6.473741 7.459073 7.335500 6.169047 4.938889 47 H 6.823465 7.978119 8.128781 7.151523 5.838411 48 H 7.862404 8.963200 8.960059 7.837202 6.555037 26 27 28 29 30 26 C 0.000000 27 C 1.398004 0.000000 28 C 2.413117 1.389584 0.000000 29 C 2.832458 2.435898 1.389671 0.000000 30 C 2.450533 2.795529 2.389648 1.394594 0.000000 31 C 1.398305 2.385162 2.727739 2.398764 1.387518 32 H 5.615077 5.561110 6.381860 7.172294 7.214836 33 H 3.042748 3.472395 3.855123 3.890973 3.500847 34 H 3.210542 3.628373 5.017539 5.901098 5.656635 35 H 2.760913 4.045650 5.002578 5.055192 4.096746 36 H 7.316311 8.353762 9.641756 10.052952 9.215607 37 H 8.357589 9.190034 10.560237 11.188249 10.523435 38 H 10.071974 10.677176 12.066123 12.878606 12.390937 39 H 8.157521 8.224589 9.524344 10.647390 10.603803 40 H 5.907426 6.170298 7.523989 8.522088 8.340405 41 H 2.150454 1.081448 2.148975 3.409427 3.876811 42 H 3.915778 3.409221 2.147433 1.083647 2.170202 43 H 3.415506 3.878815 3.388974 2.170864 1.083973 44 H 2.733239 3.973095 4.902293 4.954044 4.023984 45 H 3.465999 4.491226 5.710688 6.128674 5.423914 46 H 3.343086 3.695402 4.800585 5.513037 5.283943 47 H 4.029728 4.760485 5.691386 6.022859 5.463463 48 H 2.683951 3.213298 3.975386 4.305035 3.920269 31 32 33 34 35 31 C 0.000000 32 H 6.486932 0.000000 33 H 3.047569 4.167455 0.000000 34 H 4.450380 4.854907 4.843228 0.000000 35 H 2.821672 7.141556 4.805704 3.539140 0.000000 36 H 7.849098 8.717694 8.573959 5.297211 5.226324 37 H 9.139875 8.320939 9.275062 5.687807 6.840461 38 H 11.036095 9.015444 10.865925 7.052869 8.963715 39 H 9.443426 7.170262 9.363711 4.999069 8.085084 40 H 7.130121 6.297122 7.466267 2.753982 5.626202 41 H 3.373411 5.185831 4.017367 3.191378 4.534471 42 H 3.394550 7.945729 4.653388 6.953872 6.063959 43 H 2.135921 8.016425 4.052291 6.574134 4.562768 44 H 2.791609 5.177496 2.741992 3.623988 2.605928 45 H 4.101604 4.599522 3.821532 2.526014 3.062881 46 H 4.282221 7.317047 6.162477 2.698386 3.063321 47 H 4.465137 8.551672 6.812290 3.958763 2.528121 48 H 3.114573 7.832315 5.678880 3.791058 2.480948 36 37 38 39 40 36 H 0.000000 37 H 2.320377 0.000000 38 H 4.727797 2.462071 0.000000 39 H 6.311702 4.961371 4.304717 0.000000 40 H 4.766395 4.301861 4.961789 2.477330 0.000000 41 H 8.273498 8.876856 10.159959 7.395587 5.501510 42 H 11.117572 12.271818 13.951316 11.629293 9.546597 43 H 9.708659 11.151232 13.123700 11.556603 9.250104 44 H 6.017575 7.075967 9.016468 8.241350 6.057124 45 H 4.816335 5.494393 7.295459 6.595671 4.526227 46 H 5.846398 6.913032 8.486443 6.390691 4.054412 47 H 5.425929 7.015502 8.911454 7.564058 5.172942 48 H 6.740638 8.147076 9.955438 8.097285 5.711617 41 42 43 44 45 41 H 0.000000 42 H 4.290664 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.461966 5.950893 4.498347 0.000000 45 H 4.572320 7.184236 6.067414 1.775061 0.000000 46 H 3.533514 6.475859 6.118159 4.772428 4.395148 47 H 4.927926 6.944912 6.044691 4.953078 4.849433 48 H 3.563752 5.208522 4.622425 4.450641 4.753133 46 47 48 46 H 0.000000 47 H 1.778630 0.000000 48 H 1.773140 1.774394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320835 0.0727614 0.0650997 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8691538546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8105094060 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000560 0.000230 -0.000350 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120176 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002699 0.000002407 -0.000023052 2 9 0.000002359 0.000002416 -0.000002847 3 9 0.000005548 -0.000000282 -0.000003190 4 8 0.000005940 0.000018177 0.000015527 5 7 -0.000012106 0.000027977 0.000004134 6 7 0.000007203 -0.000010184 -0.000016448 7 7 0.000005346 0.000001662 -0.000001001 8 7 -0.000007278 -0.000001146 0.000000291 9 7 0.027138905 -0.015852685 0.024749722 10 6 -0.000001716 -0.000000564 -0.000001909 11 6 -0.000004492 -0.000000525 0.000004854 12 6 -0.000001030 -0.000007356 -0.000007084 13 6 0.000000443 -0.000024764 0.000003076 14 6 -0.000009928 -0.000000322 -0.000005428 15 6 -0.000002117 0.000003888 -0.000002983 16 6 -0.000022006 0.000015503 0.000001749 17 6 0.000025497 -0.000004960 -0.000004559 18 6 -0.000036803 0.000007304 -0.000006655 19 6 -0.026549021 0.015511293 -0.024212459 20 6 0.000076550 -0.000038714 0.000069777 21 6 -0.000063081 0.000035934 -0.000128556 22 6 0.000402988 -0.000164954 -0.000155743 23 6 -0.000764520 0.000445439 -0.000701404 24 6 -0.000074594 -0.000029832 0.000459972 25 6 -0.000115580 0.000072556 -0.000039198 26 6 0.000022569 0.000008740 0.000006258 27 6 -0.000004948 -0.000006765 -0.000003895 28 6 -0.000005261 0.000000768 0.000002949 29 6 0.000003375 0.000003182 0.000001094 30 6 -0.000002340 -0.000003311 -0.000001319 31 6 -0.000000491 0.000001043 0.000001479 32 1 -0.000000526 0.000000975 0.000000793 33 1 -0.000002269 0.000003512 0.000003527 34 1 -0.000014619 -0.000022469 0.000001484 35 1 0.000006909 0.000006111 -0.000004152 36 1 0.000003870 0.000006399 -0.000000450 37 1 -0.000011529 0.000002271 -0.000010735 38 1 -0.000008351 0.000000716 0.000017788 39 1 0.000015259 -0.000004064 -0.000010553 40 1 -0.000011785 0.000003183 -0.000005483 41 1 0.000001098 0.000002454 0.000002230 42 1 -0.000001029 -0.000002542 -0.000001347 43 1 0.000000465 0.000000515 -0.000000036 44 1 -0.000011979 -0.000014558 0.000001598 45 1 0.000015521 0.000006740 0.000003681 46 1 0.000003807 0.000003153 -0.000004026 47 1 0.000004243 -0.000002994 0.000005544 48 1 -0.000005796 -0.000001327 -0.000003017 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138905 RMS 0.004665060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004784 RMS 0.002481825 Search for a local minimum. Step number 184 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312014 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31654 -0.00002 0.00000 -0.00002 -0.00002 3.31652 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58095 -0.00000 0.00000 -0.00000 -0.00000 2.58095 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57169 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55918 -0.00000 0.00000 -0.00000 -0.00000 2.55918 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50379 0.00000 0.00000 0.00000 0.00000 2.50379 R11 2.57878 -0.00000 0.00000 -0.00000 -0.00000 2.57878 R12 2.49802 0.00000 0.00000 0.00000 0.00000 2.49802 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61738 0.00000 0.00000 0.00000 0.00000 2.61739 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94981 -0.00000 0.00000 -0.00000 -0.00000 2.94981 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97288 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91131 -0.00000 0.00000 -0.00000 -0.00000 2.91131 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78236 0.00005 0.00000 0.00007 0.00007 2.78242 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65637 -0.00012 0.00000 -0.00014 -0.00014 2.65622 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62250 0.00012 0.00000 0.00015 0.00015 2.62265 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65428 -0.00034 0.00000 -0.00043 -0.00043 2.65385 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64185 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86820 -0.00001 0.00000 -0.00001 -0.00001 1.86819 A3 1.91206 -0.00000 0.00000 -0.00000 -0.00000 1.91206 A4 2.10180 0.00000 0.00000 0.00001 0.00001 2.10181 A5 2.26495 -0.00000 0.00000 -0.00000 -0.00000 2.26495 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96722 0.00001 0.00000 0.00002 0.00002 1.96724 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95468 0.00000 0.00000 0.00000 0.00000 1.95468 A16 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A17 1.85676 0.00000 0.00000 0.00000 0.00000 1.85677 A18 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A19 1.91600 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.90112 0.00000 0.00000 0.00000 0.00000 1.90112 A21 1.91833 0.00000 0.00000 0.00000 0.00000 1.91833 A22 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A23 1.86770 0.00000 0.00000 0.00000 0.00000 1.86770 A24 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91655 A25 1.90696 -0.00000 0.00000 -0.00000 -0.00000 1.90696 A26 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A27 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A28 1.92619 -0.00001 0.00000 -0.00001 -0.00001 1.92618 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91505 0.00000 0.00000 0.00001 0.00001 1.91505 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90624 A32 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98101 A40 2.13908 0.00001 0.00000 0.00001 0.00001 2.13909 A41 2.16306 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93157 0.00001 0.00000 0.00002 0.00002 1.93159 A43 2.11024 -0.00001 0.00000 -0.00001 -0.00001 2.11023 A44 2.24106 -0.00001 0.00000 -0.00001 -0.00001 2.24105 A45 1.98856 -0.00002 0.00000 -0.00002 -0.00002 1.98854 A46 2.08396 0.00001 0.00000 0.00001 0.00001 2.08397 A47 2.21061 0.00001 0.00000 0.00001 0.00001 2.21062 A48 2.11816 0.00003 0.00000 0.00004 0.00004 2.11820 A49 2.09338 0.00004 0.00000 0.00005 0.00005 2.09343 A50 2.07165 -0.00007 0.00000 -0.00009 -0.00009 2.07155 A51 2.11033 -0.00002 0.00000 -0.00003 -0.00003 2.11030 A52 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A53 2.07642 0.00003 0.00000 0.00003 0.00003 2.07646 A54 2.09345 0.00007 0.00000 0.00009 0.00009 2.09354 A55 2.10125 -0.00004 0.00000 -0.00005 -0.00005 2.10120 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09967 0.00001 0.00000 0.00001 0.00001 2.09968 A59 2.08738 -0.00002 0.00000 -0.00002 -0.00002 2.08735 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10875 -0.00002 0.00000 -0.00003 -0.00003 2.10872 A64 2.08063 -0.00000 0.00000 -0.00000 -0.00000 2.08063 A65 2.09379 0.00002 0.00000 0.00003 0.00003 2.09382 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13486 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12498 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A82 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13965 0.00000 0.00000 0.00001 0.00001 3.13965 A85 3.14455 -0.00001 0.00000 -0.00001 -0.00001 3.14454 D1 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D2 3.13299 -0.00000 0.00000 -0.00000 -0.00000 3.13299 D3 0.00754 0.00000 0.00000 0.00000 0.00000 0.00754 D4 -3.10940 -0.00000 0.00000 -0.00000 -0.00000 -3.10941 D5 1.16431 0.00001 0.00000 0.00002 0.00002 1.16433 D6 -0.95128 0.00002 0.00000 0.00002 0.00002 -0.95126 D7 -3.05002 0.00001 0.00000 0.00002 0.00002 -3.05001 D8 0.01096 0.00000 0.00000 0.00000 0.00000 0.01096 D9 3.06164 -0.00001 0.00000 -0.00001 -0.00001 3.06163 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0.00000 -0.00000 -0.00000 0.01296 D29 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 D30 0.90229 0.00002 0.00000 0.00002 0.00002 0.90232 D31 3.02293 0.00002 0.00000 0.00002 0.00002 3.02295 D32 -1.14221 0.00002 0.00000 0.00002 0.00002 -1.14219 D33 3.03261 0.00002 0.00000 0.00002 0.00002 3.03263 D34 -1.12994 0.00001 0.00000 0.00002 0.00002 -1.12992 D35 0.98811 0.00002 0.00000 0.00002 0.00002 0.98813 D36 -1.15616 0.00002 0.00000 0.00002 0.00002 -1.15614 D37 0.96448 0.00001 0.00000 0.00002 0.00002 0.96450 D38 3.08253 0.00002 0.00000 0.00002 0.00002 3.08255 D39 -1.01844 -0.00000 0.00000 -0.00000 -0.00000 -1.01844 D40 1.10917 -0.00000 0.00000 -0.00000 -0.00000 1.10916 D41 -3.10796 -0.00000 0.00000 -0.00000 -0.00000 -3.10797 D42 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D43 -1.00749 -0.00000 0.00000 -0.00000 -0.00000 -1.00749 D44 1.05857 -0.00000 0.00000 -0.00000 -0.00000 1.05857 D45 1.04317 -0.00000 0.00000 -0.00000 -0.00000 1.04317 D46 -3.11241 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00903 D84 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D85 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D86 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D87 -3.11396 -0.00000 0.00000 -0.00000 -0.00000 -3.11396 D88 0.01753 -0.00000 0.00000 -0.00000 -0.00000 0.01753 D89 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D90 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D91 0.00966 -0.00000 0.00000 -0.00000 -0.00000 0.00966 D92 -3.12905 -0.00000 0.00000 -0.00000 -0.00000 -3.12905 D93 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D94 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D95 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D96 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D99 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.10820 -0.00000 0.00000 -0.00001 -0.00001 -3.10821 D102 0.02106 -0.00000 0.00000 -0.00001 -0.00001 0.02105 D103 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D104 3.12815 -0.00000 0.00000 -0.00000 -0.00000 3.12815 D105 -0.02621 0.00000 0.00000 0.00001 0.00001 -0.02620 D106 3.10560 0.00000 0.00000 0.00001 0.00001 3.10560 D107 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D108 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00238 -0.00000 0.00000 -0.00000 -0.00000 0.00237 D111 0.01286 0.00000 0.00000 0.00000 0.00000 0.01286 D112 -3.12681 -0.00000 0.00000 -0.00000 -0.00000 -3.12681 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D115 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13800 0.00000 0.00000 0.00000 0.00000 3.13801 D117 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D118 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D119 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D120 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D121 3.13357 -0.00000 0.00000 -0.00000 -0.00000 3.13357 D122 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D123 -0.00807 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032639 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.386414D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012718 7.923572 6.658867 2 9 0 -2.050691 10.792511 2.834591 3 9 0 2.376210 9.528476 -0.065139 4 8 0 1.080358 8.396944 4.427472 5 7 0 1.116782 11.146962 5.106397 6 7 0 2.112007 10.852769 5.986720 7 7 0 2.784609 12.455484 4.521122 8 7 0 -0.512341 7.354961 6.481538 9 7 0 3.797263 4.318392 12.037692 10 6 0 3.081640 11.665616 5.593550 11 6 0 1.544330 12.095333 4.239323 12 6 0 -0.120689 10.396286 5.121404 13 6 0 -0.070072 9.166389 4.161499 14 6 0 -1.365346 8.292737 4.345584 15 6 0 -1.340445 7.064058 3.416516 16 6 0 -1.496238 7.844191 5.779035 17 6 0 -2.218222 7.248157 8.039235 18 6 0 -0.891519 7.016928 7.770086 19 6 0 3.001152 4.783617 11.311468 20 6 0 0.107421 6.452863 8.693070 21 6 0 -0.129902 6.387346 10.076953 22 6 0 0.812064 5.839975 10.936719 23 6 0 2.026135 5.349010 10.426632 24 6 0 2.277844 5.419531 9.046820 25 6 0 1.327346 5.965679 8.193983 26 6 0 0.044081 9.657288 2.718784 27 6 0 1.171519 9.351762 1.950699 28 6 0 1.279136 9.838513 0.653611 29 6 0 0.299111 10.634020 0.072317 30 6 0 -0.830556 10.947252 0.827719 31 6 0 -0.935051 10.457267 2.121629 32 1 0 4.035387 11.695250 6.101812 33 1 0 0.925558 12.478729 3.440460 34 1 0 0.968657 8.014146 5.317409 35 1 0 -2.229454 8.913801 4.097526 36 1 0 -2.764464 7.040849 8.947308 37 1 0 -1.050635 6.785198 10.490659 38 1 0 0.621547 5.796681 12.003535 39 1 0 3.215805 5.044162 8.652328 40 1 0 1.520147 6.014367 7.128863 41 1 0 1.961393 8.746489 2.374106 42 1 0 0.425222 10.995048 -0.941608 43 1 0 -1.629641 11.563284 0.431531 44 1 0 -0.947117 11.054428 4.848611 45 1 0 -0.262452 10.057503 6.147925 46 1 0 -0.443732 6.472731 3.611427 47 1 0 -2.221798 6.438761 3.582264 48 1 0 -1.329006 7.377692 2.369909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876617 0.000000 3 F 8.765188 5.440925 0.000000 4 O 4.685774 4.251997 4.810733 0.000000 5 N 5.463806 3.914029 5.563312 2.832819 0.000000 6 N 5.940941 5.221839 6.200690 3.086524 1.360879 7 N 7.662713 5.384235 5.456002 4.402838 2.199187 8 N 2.570340 5.242470 7.478427 2.800287 4.350210 9 N 9.397070 12.681083 13.253034 9.051608 10.092434 10 C 7.230421 5.891943 6.089808 4.006130 2.089734 11 C 6.635094 4.073671 5.080273 3.732124 1.354260 12 C 4.103893 3.018512 5.821326 2.433397 1.447437 13 C 4.054702 2.885794 4.896925 1.409353 2.494820 14 C 2.863807 3.000278 5.914455 2.449293 3.858289 15 C 3.748080 3.839850 5.657632 2.942602 5.056063 16 C 1.755026 4.203541 7.210204 2.961605 4.264811 17 C 1.729978 6.299114 9.591118 5.024458 5.909693 18 C 2.560527 6.321220 8.853060 4.118957 5.309020 19 C 8.226338 11.553587 12.342262 8.008431 9.085478 20 C 4.004527 7.603405 9.555785 4.787628 5.993129 21 C 4.727995 8.691762 10.909140 6.117177 6.993897 22 C 6.104945 9.918037 11.708649 6.998597 7.889843 23 C 6.798122 10.192709 11.299016 6.795169 7.921369 24 C 6.321597 9.284230 9.996045 5.624708 7.048296 25 C 5.002607 7.964454 9.055757 4.489839 6.035165 26 C 5.279588 2.385416 3.633957 2.362616 3.011729 27 C 6.458669 3.638634 2.355019 2.656011 3.631001 28 C 7.625622 4.093230 1.347700 4.044708 4.643888 29 C 7.854768 3.629992 2.357003 4.958047 5.125783 30 C 6.921471 2.353765 3.618490 4.807690 4.705220 31 C 5.596681 1.365780 4.075421 3.691032 3.687077 32 H 8.013218 6.966349 6.743817 4.734388 3.132049 33 H 6.827709 3.473970 4.805997 4.202275 2.141381 34 H 4.202268 4.795848 5.765954 0.975192 3.143407 35 H 2.855613 2.270795 6.238409 3.366135 4.147544 36 H 2.465317 7.207617 10.669537 6.086917 6.832044 37 H 4.452897 8.699083 11.432135 6.625790 7.260369 38 H 6.804191 10.778159 12.753745 8.023004 8.743070 39 H 7.145585 9.727567 9.839117 5.800921 7.363674 40 H 4.940934 7.349988 8.052048 3.628719 5.531420 41 H 6.616505 4.527148 2.594898 2.261574 3.733772 42 H 8.889354 4.520049 2.593335 6.000531 6.089310 43 H 7.344394 2.558529 4.520394 5.773851 5.437879 44 H 4.164853 2.311440 6.125191 3.369011 2.081993 45 H 3.518336 3.836172 6.770862 2.742362 2.043034 46 H 4.241641 4.674001 5.550386 2.586770 5.149619 47 H 3.506523 4.420796 6.632614 3.931043 5.969612 48 H 4.639831 3.521044 4.927875 3.328284 5.260954 6 7 8 9 10 6 N 0.000000 7 N 2.273558 0.000000 8 N 4.400762 6.381884 0.000000 9 N 9.063799 11.123694 7.659262 0.000000 10 C 1.324950 1.364631 5.682162 9.799020 0.000000 11 C 2.218021 1.321897 5.632810 11.241490 2.093301 12 C 2.437638 3.611286 3.354551 10.006308 3.476929 13 C 3.307080 4.369974 2.976484 10.024659 4.269683 14 C 4.619424 5.880595 2.483815 10.080500 5.719215 15 C 5.734083 6.877768 3.188219 10.404778 6.743044 16 C 4.702564 6.416542 1.304189 8.923184 5.966126 17 C 5.996409 8.032539 2.312543 7.794694 7.320100 18 C 5.187990 7.324450 1.385063 6.890518 6.491040 19 C 8.122692 10.247595 6.502666 1.173725 8.947791 20 C 5.540926 7.784852 2.467541 5.418247 6.754687 21 C 6.457257 8.728340 3.742933 4.852597 7.633809 22 C 7.163829 9.424212 4.888545 3.526864 8.224265 23 C 7.071885 9.271046 5.102105 2.606642 8.023234 24 C 6.237931 8.381132 4.255784 3.530787 7.182252 25 C 5.419534 7.598097 2.871763 4.856763 6.506080 26 C 4.047827 4.311475 4.446193 11.376829 4.639442 27 C 4.407608 4.340763 5.229828 11.574834 4.719411 28 C 5.492217 4.906386 6.583476 12.900001 5.566895 29 C 6.189879 5.411774 7.244915 13.974778 6.268226 30 C 5.939941 5.383810 6.706078 13.821071 6.207613 31 C 4.937602 4.856573 5.367662 12.586060 5.445011 32 H 2.102954 2.154293 6.297947 9.471506 1.081130 33 H 3.245743 2.150451 6.129331 12.196319 3.153671 34 H 3.132572 4.863870 1.995764 8.174462 4.227787 35 H 5.116340 6.153354 3.325954 10.976582 6.165897 36 H 6.861179 8.927575 3.354213 7.747162 8.173928 37 H 6.843457 9.082764 4.085027 5.655136 8.054555 38 H 7.999222 10.247194 5.848623 3.503096 9.032406 39 H 6.485657 8.495909 4.893995 3.510773 7.295051 40 H 5.006489 7.063085 2.519371 5.670820 6.060698 41 H 4.184505 4.363944 4.992665 10.787185 4.487881 42 H 7.132126 6.127071 8.320598 14.980342 7.086219 43 H 6.735346 6.083287 7.453920 14.718789 6.989497 44 H 3.270198 3.999497 4.067129 10.934634 4.142387 45 H 2.509281 4.204923 2.734497 9.171044 3.751841 46 H 5.599871 6.858795 3.003427 9.676217 6.582030 47 H 6.636773 7.883307 3.488188 10.593363 7.713089 48 H 6.082603 6.879936 4.192010 11.362394 6.944922 11 12 13 14 15 11 C 0.000000 12 C 2.537147 0.000000 13 C 3.345305 1.560970 0.000000 14 C 4.789284 2.564368 1.573178 0.000000 15 C 5.857702 3.936774 2.566835 1.540598 0.000000 16 C 5.448667 2.972844 2.529541 1.507683 2.492865 17 C 7.217426 4.777457 4.830217 3.932124 4.708919 18 C 6.647544 4.362311 4.279820 3.685026 4.376908 19 C 10.276125 8.919912 8.931022 8.938890 9.294091 20 C 7.330623 5.325356 5.284871 4.945181 5.505624 21 C 8.334392 6.374100 6.535997 6.164854 6.803292 22 C 9.193521 7.446334 7.599132 7.362079 7.917394 23 C 9.166668 7.630812 7.630096 7.559552 7.963478 24 C 8.259322 6.777163 6.589235 6.605283 6.891793 25 C 7.297881 5.582815 5.334627 5.241752 5.581015 26 C 3.241427 2.519097 1.528214 2.548522 3.021355 27 C 3.592209 3.579693 2.542350 3.645914 3.700293 28 C 4.245102 4.715061 3.818035 4.797226 4.710993 29 C 4.588021 5.072083 4.360234 5.149062 5.159113 30 C 4.312449 4.386708 3.855372 4.439350 4.694791 31 C 3.649002 3.108947 2.564298 3.133101 3.654442 32 H 3.135968 4.463348 5.197572 6.620374 7.586721 33 H 1.080765 2.873460 3.533096 4.856955 5.869753 34 H 4.260253 2.626725 1.934619 2.543546 3.138154 35 H 4.937985 2.773621 2.175045 1.092674 2.162328 36 H 8.141169 5.734635 5.889111 4.969971 5.711219 37 H 8.602940 6.537098 6.832997 6.335113 7.085566 38 H 10.040295 8.310896 8.563340 8.295917 8.899019 39 H 8.484542 7.228059 6.925120 7.077303 7.228631 40 H 6.732620 5.091508 4.611864 4.611256 4.802745 41 H 3.855870 3.821589 2.738236 3.893560 3.849587 42 H 5.413417 6.116915 5.443437 6.201856 6.128908 43 H 4.985624 5.062976 4.700002 5.107460 5.407108 44 H 2.768035 1.091123 2.192264 2.838114 4.257776 45 H 3.325654 1.090236 2.185631 2.753035 4.193254 46 H 5.996691 4.216476 2.774526 2.168129 1.091673 47 H 6.827317 4.737681 3.522129 2.180229 1.093276 48 H 5.831544 4.259421 2.827392 2.177596 1.092650 16 17 18 19 20 16 C 0.000000 17 C 2.446430 0.000000 18 C 2.239271 1.373336 0.000000 19 C 7.758959 6.635008 5.716812 0.000000 20 C 3.605429 2.543346 1.472396 4.244534 0.000000 21 C 4.739343 3.042100 2.509596 3.728199 1.405613 22 C 5.995569 4.422785 3.783514 2.459356 2.430250 23 C 6.342965 5.226949 4.283911 1.432920 2.811618 24 C 5.549873 4.957188 3.771815 2.460932 2.429743 25 C 4.163341 3.773559 2.491620 3.730631 1.405223 26 C 3.876215 6.263316 5.776028 10.311700 6.779708 27 C 4.903657 7.279132 6.600973 10.575419 7.415894 28 C 6.160357 8.572567 7.957217 11.920873 8.801616 29 C 6.600989 9.015143 8.588166 12.955568 9.583120 30 C 5.881127 8.222827 7.977946 12.750740 9.107309 31 C 4.529869 6.852954 6.613841 11.495092 7.765683 32 H 6.747868 7.914410 6.996016 8.716698 7.044584 33 H 5.728260 7.641398 7.202687 11.201589 8.035565 34 H 2.513501 4.260431 3.235788 7.106060 3.817645 35 H 2.123475 4.279202 4.344640 9.821334 5.712812 36 H 3.505953 1.079793 2.212317 6.627720 2.942463 37 H 4.849683 2.754464 2.735057 4.593150 2.163993 38 H 6.886342 5.087902 4.658375 2.677270 3.413807 39 H 6.188644 5.895941 4.641148 2.680482 3.412938 40 H 3.777416 4.040597 2.689317 4.604596 2.152863 41 H 4.935878 7.197768 6.344059 9.831677 6.973323 42 H 7.667265 10.083776 9.667102 13.976951 10.656428 43 H 6.515002 8.766066 8.664212 13.630156 9.868476 44 H 3.387159 5.126743 4.983926 9.832620 6.088211 45 H 2.560675 3.910820 3.503174 8.070140 4.428092 46 H 2.772579 4.832762 4.217951 8.602962 5.111484 47 H 2.706931 4.529871 4.431904 9.474139 5.616565 48 H 3.444957 5.740100 5.429867 10.267958 6.549885 21 22 23 24 25 21 C 0.000000 22 C 1.387844 0.000000 23 C 2.418452 1.405419 0.000000 24 C 2.791967 2.428374 1.404355 0.000000 25 C 2.418046 2.793549 2.419361 1.388905 0.000000 26 C 8.053909 9.093742 9.049902 7.936771 6.727002 27 C 8.747426 9.654554 9.412430 8.187877 7.104114 28 C 10.133870 11.043042 10.780798 9.537861 8.476932 29 C 10.877088 11.886177 11.752693 10.566361 9.424019 30 C 10.335957 11.444403 11.473454 10.381304 9.150653 31 C 8.972163 10.103346 10.189995 9.146571 7.884560 32 H 7.831043 8.249266 7.938258 7.151691 6.673729 33 H 9.069839 10.013982 10.042448 9.115493 8.073241 34 H 5.148453 6.027287 5.858786 4.728055 3.549585 35 H 6.822364 8.091588 8.418751 7.551237 6.174399 36 H 2.940082 4.265139 5.291555 5.297494 4.297254 37 H 1.084983 2.135899 3.396064 3.876659 3.406042 38 H 2.150645 1.084559 2.158680 3.409945 3.878066 39 H 3.876525 3.410238 2.157870 1.084572 2.150709 40 H 3.398972 3.877056 3.402059 2.146274 1.083524 41 H 8.323036 9.115213 8.740151 7.462835 6.481195 42 H 11.956077 12.954500 12.793653 11.588240 10.467445 43 H 11.048698 12.209716 12.324121 11.279953 10.016617 44 H 7.055853 8.206723 8.515066 7.731585 6.500774 45 H 5.378186 6.471065 6.761278 6.030546 4.843226 46 H 6.473702 7.459042 7.335532 6.169255 4.938992 47 H 6.823464 7.978150 8.128830 7.151712 5.838509 48 H 7.862389 8.963202 8.960096 7.837404 6.555137 26 27 28 29 30 26 C 0.000000 27 C 1.398004 0.000000 28 C 2.413119 1.389585 0.000000 29 C 2.832460 2.435898 1.389670 0.000000 30 C 2.450535 2.795527 2.389647 1.394594 0.000000 31 C 1.398306 2.385161 2.727739 2.398766 1.387519 32 H 5.615042 5.561062 6.381793 7.172222 7.214773 33 H 3.042753 3.472435 3.855163 3.890986 3.500824 34 H 3.210547 3.628375 5.017542 5.901103 5.656642 35 H 2.760917 4.045651 5.002584 5.055205 4.096764 36 H 7.316296 8.353730 9.641734 10.052951 9.215623 37 H 8.357592 9.190002 10.560212 11.188257 10.523476 38 H 10.071959 10.677105 12.066051 12.878577 12.390958 39 H 8.157678 8.224740 9.524493 10.647544 10.603962 40 H 5.907491 6.170343 7.524033 8.522146 8.340478 41 H 2.150452 1.081449 2.148976 3.409426 3.876809 42 H 3.915781 3.409221 2.147432 1.083647 2.170203 43 H 3.415508 3.878814 3.388973 2.170864 1.083973 44 H 2.733246 3.973107 4.902313 4.954069 4.024008 45 H 3.465998 4.491218 5.710686 6.128681 5.423927 46 H 3.343079 3.695385 4.800567 5.513025 5.283938 47 H 4.029731 4.760481 5.691386 6.022866 5.463476 48 H 2.683960 3.213302 3.975390 4.305040 3.920276 31 32 33 34 35 31 C 0.000000 32 H 6.486888 0.000000 33 H 3.047538 4.167454 0.000000 34 H 4.450388 4.854962 4.843273 0.000000 35 H 2.821690 7.141558 4.805678 3.539125 0.000000 36 H 7.849111 8.717699 8.573923 5.297137 5.226334 37 H 9.139919 8.320950 9.275070 5.687738 6.840520 38 H 11.036128 9.015418 10.865929 7.052794 8.963795 39 H 9.443587 7.170343 9.363844 4.999216 8.085244 40 H 7.130200 6.297119 7.466313 2.754020 5.626298 41 H 3.373410 5.185792 4.017422 3.191376 4.534464 42 H 3.394551 7.945649 4.653404 6.953876 6.063973 43 H 2.135921 8.016361 4.052250 6.574142 4.562790 44 H 2.791626 5.177501 2.741975 3.623986 2.605916 45 H 4.101616 4.599540 3.821527 2.526003 3.062888 46 H 4.282222 7.317051 6.162483 2.698366 3.063318 47 H 4.465151 8.551677 6.812281 3.958734 2.528118 48 H 3.114583 7.832313 5.678883 3.791053 2.480947 36 37 38 39 40 36 H 0.000000 37 H 2.320453 0.000000 38 H 4.727954 2.462143 0.000000 39 H 6.311686 4.961166 4.304305 0.000000 40 H 4.766372 4.301718 4.961582 2.477397 0.000000 41 H 8.273446 8.876790 10.159845 7.395731 5.501536 42 H 11.117574 12.271826 13.951282 11.629445 9.546651 43 H 9.708692 11.151296 13.123750 11.556764 9.250184 44 H 6.017548 7.075998 9.016515 8.241449 6.057158 45 H 4.816306 5.494411 7.295493 6.595748 4.526240 46 H 5.846382 6.913017 8.486421 6.390908 4.054538 47 H 5.425928 7.015523 8.911492 7.564257 5.173068 48 H 6.740636 8.147093 9.955451 8.097496 5.711740 41 42 43 44 45 41 H 0.000000 42 H 4.290664 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.461971 5.950922 4.498374 0.000000 45 H 4.572302 7.184244 6.067433 1.775061 0.000000 46 H 3.533492 6.475844 6.118158 4.772418 4.395142 47 H 4.927915 6.944918 6.044710 4.953063 4.849428 48 H 3.563754 5.208524 4.622432 4.450640 4.753139 46 47 48 46 H 0.000000 47 H 1.778630 0.000000 48 H 1.773141 1.774394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319420 0.0727089 0.0650488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9969595246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9383292410 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000514 -0.000243 0.000371 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157174 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001088 -0.000013046 0.000009461 2 9 -0.000000435 0.000000454 0.000002249 3 9 -0.000001973 0.000001405 0.000002560 4 8 0.000001140 0.000008442 0.000028474 5 7 -0.000018521 0.000024857 0.000003248 6 7 0.000008502 -0.000014615 -0.000011726 7 7 -0.000002939 -0.000002495 -0.000001319 8 7 0.000000728 -0.000012123 -0.000005092 9 7 -0.015868754 0.009271539 -0.014472976 10 6 0.000000849 -0.000001245 0.000000487 11 6 -0.000001167 0.000005479 0.000000567 12 6 0.000005149 -0.000002946 -0.000008895 13 6 0.000005119 -0.000015516 0.000000828 14 6 -0.000010838 0.000003625 -0.000008427 15 6 -0.000003759 -0.000001776 -0.000000273 16 6 0.000009492 0.000006402 0.000003285 17 6 -0.000013075 0.000007076 0.000003002 18 6 0.000021652 -0.000007207 0.000003150 19 6 0.015523687 -0.009069512 0.014159992 20 6 -0.000043935 0.000025624 -0.000040743 21 6 0.000029393 -0.000037965 0.000072203 22 6 -0.000235771 0.000098357 0.000091396 23 6 0.000446201 -0.000262316 0.000410225 24 6 0.000042691 0.000015591 -0.000268858 25 6 0.000077522 -0.000019119 0.000026152 26 6 0.000019376 0.000008116 0.000003127 27 6 -0.000003458 -0.000008635 -0.000002503 28 6 0.000002978 -0.000001203 -0.000001922 29 6 0.000001654 0.000003669 0.000001726 30 6 -0.000001373 -0.000003642 -0.000001677 31 6 0.000001990 0.000000762 -0.000000368 32 1 -0.000000847 0.000000907 0.000000840 33 1 -0.000002110 0.000004089 0.000003235 34 1 -0.000006216 -0.000012565 -0.000013502 35 1 0.000006235 0.000007544 -0.000003818 36 1 -0.000000480 0.000007423 0.000003521 37 1 0.000003646 -0.000007779 0.000006000 38 1 0.000004087 -0.000000605 -0.000010435 39 1 -0.000008605 0.000003460 0.000006597 40 1 0.000006156 -0.000004945 0.000003230 41 1 0.000001951 0.000002774 0.000000660 42 1 -0.000001033 -0.000002562 -0.000000925 43 1 0.000000651 0.000000435 0.000000128 44 1 -0.000012678 -0.000014896 0.000001129 45 1 0.000016568 0.000009419 0.000005927 46 1 0.000003842 0.000003396 -0.000005005 47 1 0.000003857 -0.000004476 0.000003744 48 1 -0.000006061 0.000000344 0.000001320 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868754 RMS 0.002727944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393206 RMS 0.001451277 Search for a local minimum. Step number 185 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312005 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 0.00001 0.00000 0.00002 0.00002 3.31654 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58095 0.00000 0.00000 0.00000 0.00000 2.58095 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84283 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57169 R8 2.55918 0.00000 0.00000 0.00000 0.00000 2.55918 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50379 R11 2.57878 0.00000 0.00000 0.00000 0.00000 2.57878 R12 2.49802 -0.00000 0.00000 -0.00000 -0.00000 2.49802 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61739 -0.00000 0.00000 -0.00000 -0.00000 2.61738 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94981 0.00000 0.00000 0.00000 0.00000 2.94981 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97288 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91131 0.00000 0.00000 0.00000 0.00000 2.91131 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78242 -0.00003 0.00000 -0.00007 -0.00007 2.78236 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65622 0.00007 0.00000 0.00015 0.00015 2.65637 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62265 -0.00007 0.00000 -0.00015 -0.00015 2.62250 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65385 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64185 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86819 0.00000 0.00000 0.00000 0.00000 1.86820 A3 1.91206 0.00000 0.00000 0.00000 0.00000 1.91206 A4 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A5 2.26495 0.00000 0.00000 0.00000 0.00000 2.26495 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78653 A8 1.96724 -0.00001 0.00000 -0.00001 -0.00001 1.96722 A9 2.01419 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95468 0.00000 0.00000 0.00000 0.00000 1.95469 A16 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A17 1.85677 -0.00000 0.00000 -0.00000 -0.00000 1.85677 A18 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.90112 0.00000 0.00000 0.00000 0.00000 1.90112 A21 1.91833 -0.00000 0.00000 -0.00000 -0.00000 1.91833 A22 1.92496 0.00000 0.00000 0.00001 0.00001 1.92497 A23 1.86770 0.00000 0.00000 0.00000 0.00000 1.86770 A24 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A25 1.90696 0.00000 0.00000 0.00000 0.00000 1.90696 A26 1.92875 -0.00000 0.00000 -0.00001 -0.00001 1.92874 A27 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A28 1.92618 0.00000 0.00000 0.00001 0.00001 1.92619 A29 1.88484 -0.00000 0.00000 -0.00000 -0.00000 1.88483 A30 1.91505 -0.00000 0.00000 -0.00001 -0.00001 1.91504 A31 1.90624 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98101 0.00000 0.00000 0.00000 0.00000 1.98101 A40 2.13909 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16306 A42 1.93159 -0.00001 0.00000 -0.00002 -0.00002 1.93157 A43 2.11023 0.00000 0.00000 0.00000 0.00000 2.11023 A44 2.24105 0.00001 0.00000 0.00001 0.00001 2.24107 A45 1.98854 0.00001 0.00000 0.00002 0.00002 1.98856 A46 2.08397 -0.00000 0.00000 -0.00001 -0.00001 2.08396 A47 2.21062 -0.00000 0.00000 -0.00001 -0.00001 2.21061 A48 2.11820 -0.00002 0.00000 -0.00004 -0.00004 2.11816 A49 2.09343 -0.00002 0.00000 -0.00005 -0.00005 2.09338 A50 2.07155 0.00004 0.00000 0.00009 0.00009 2.07165 A51 2.11030 0.00001 0.00000 0.00003 0.00003 2.11033 A52 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A53 2.07646 -0.00002 0.00000 -0.00003 -0.00003 2.07642 A54 2.09354 -0.00004 0.00000 -0.00009 -0.00009 2.09345 A55 2.10120 0.00002 0.00000 0.00005 0.00005 2.10125 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09968 -0.00000 0.00000 -0.00001 -0.00001 2.09967 A59 2.08735 0.00001 0.00000 0.00002 0.00002 2.08737 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09476 A61 2.08863 0.00002 0.00000 0.00004 0.00004 2.08867 A62 2.09970 0.00002 0.00000 0.00005 0.00005 2.09975 A63 2.10872 0.00001 0.00000 0.00003 0.00003 2.10875 A64 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 A65 2.09382 -0.00001 0.00000 -0.00003 -0.00003 2.09379 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13486 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13965 A85 3.14454 0.00000 0.00000 0.00001 0.00001 3.14455 D1 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D2 3.13299 -0.00000 0.00000 -0.00001 -0.00001 3.13298 D3 0.00754 -0.00000 0.00000 -0.00000 -0.00000 0.00753 D4 -3.10941 -0.00000 0.00000 -0.00001 -0.00001 -3.10942 D5 1.16433 0.00001 0.00000 0.00002 0.00002 1.16435 D6 -0.95126 0.00001 0.00000 0.00002 0.00002 -0.95124 D7 -3.05001 0.00001 0.00000 0.00003 0.00003 -3.04998 D8 0.01096 0.00000 0.00000 0.00000 0.00000 0.01096 D9 3.06163 -0.00000 0.00000 -0.00001 -0.00001 3.06162 D10 -0.01333 -0.00000 0.00000 -0.00000 -0.00000 -0.01333 D11 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D12 -3.05289 0.00001 0.00000 0.00001 0.00001 -3.05287 D13 0.08900 0.00001 0.00000 0.00002 0.00002 0.08902 D14 -1.58842 0.00002 0.00000 0.00003 0.00003 -1.58838 D15 2.55600 0.00002 0.00000 0.00003 0.00003 2.55604 D16 0.50501 0.00002 0.00000 0.00003 0.00003 0.50504 D17 1.44163 0.00001 0.00000 0.00002 0.00002 1.44165 D18 -0.69714 0.00001 0.00000 0.00002 0.00002 -0.69712 D19 -2.74813 0.00001 0.00000 0.00002 0.00002 -2.74811 D20 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00552 D21 3.12873 -0.00000 0.00000 -0.00000 -0.00000 3.12873 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D24 0.00914 0.00000 0.00000 0.00000 0.00000 0.00915 D25 -3.13276 -0.00000 0.00000 -0.00000 -0.00000 -3.13276 D26 -0.00680 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D27 -3.14011 0.00000 0.00000 0.00001 0.00001 -3.14011 D28 0.01296 0.00000 0.00000 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-3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D85 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D86 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D87 -3.11396 -0.00000 0.00000 -0.00001 -0.00001 -3.11397 D88 0.01753 -0.00000 0.00000 -0.00000 -0.00000 0.01752 D89 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D90 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D91 0.00966 -0.00000 0.00000 -0.00000 -0.00000 0.00966 D92 -3.12905 -0.00000 0.00000 -0.00000 -0.00000 -3.12905 D93 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D94 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D95 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D96 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D99 3.13944 -0.00000 0.00000 -0.00000 -0.00000 3.13944 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.10821 -0.00000 0.00000 -0.00001 -0.00001 -3.10821 D102 0.02105 -0.00000 0.00000 -0.00001 -0.00001 0.02104 D103 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D104 3.12815 -0.00000 0.00000 -0.00000 -0.00000 3.12815 D105 -0.02620 0.00000 0.00000 0.00001 0.00001 -0.02619 D106 3.10560 0.00000 0.00000 0.00001 0.00001 3.10561 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00237 -0.00000 0.00000 -0.00000 -0.00000 0.00237 D111 0.01286 0.00000 0.00000 0.00000 0.00000 0.01287 D112 -3.12681 -0.00000 0.00000 -0.00000 -0.00000 -3.12681 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D115 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D116 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D117 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D118 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D119 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D120 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D121 3.13357 0.00000 0.00000 0.00000 0.00000 3.13357 D122 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D123 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032679 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.637673D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012173 7.923123 6.659484 2 9 0 -2.050590 10.792145 2.835199 3 9 0 2.376102 9.528371 -0.064958 4 8 0 1.080741 8.396772 4.427785 5 7 0 1.117031 11.146812 5.106686 6 7 0 2.112387 10.852669 5.986880 7 7 0 2.784686 12.455469 4.521236 8 7 0 -0.511767 7.354668 6.481982 9 7 0 3.779971 4.329004 12.021094 10 6 0 3.081911 11.665597 5.593608 11 6 0 1.544401 12.095236 4.239580 12 6 0 -0.120373 10.396036 5.121823 13 6 0 -0.069761 9.166145 4.161909 14 6 0 -1.364972 8.292415 4.346096 15 6 0 -1.340075 7.063740 3.417021 16 6 0 -1.495733 7.843846 5.779552 17 6 0 -2.217569 7.247745 8.039790 18 6 0 -0.890861 7.016600 7.770543 19 6 0 3.001743 4.783710 11.311288 20 6 0 0.108144 6.452596 8.693439 21 6 0 -0.129180 6.387025 10.077398 22 6 0 0.812755 5.839748 10.937129 23 6 0 2.027031 5.348831 10.426872 24 6 0 2.278725 5.419433 9.046831 25 6 0 1.328131 5.965524 8.194189 26 6 0 0.044237 9.657051 2.719185 27 6 0 1.171620 9.351589 1.950995 28 6 0 1.279082 9.838344 0.653895 29 6 0 0.298952 10.633790 0.072694 30 6 0 -0.830660 10.946956 0.828204 31 6 0 -0.935000 10.456970 2.122125 32 1 0 4.035719 11.695291 6.101752 33 1 0 0.925501 12.478608 3.440805 34 1 0 0.969134 8.013948 5.317714 35 1 0 -2.229133 8.913435 4.098109 36 1 0 -2.763744 7.040401 8.947897 37 1 0 -1.049938 6.784790 10.491120 38 1 0 0.622267 5.796408 12.003936 39 1 0 3.216678 5.044168 8.652257 40 1 0 1.520836 6.014288 7.129057 41 1 0 1.961572 8.746365 2.374327 42 1 0 0.424942 10.994820 -0.941246 43 1 0 -1.629821 11.562939 0.432091 44 1 0 -0.946884 11.054111 4.849120 45 1 0 -0.261997 10.057239 6.148359 46 1 0 -0.443310 6.472467 3.611852 47 1 0 -2.221376 6.438386 3.582839 48 1 0 -1.328744 7.377383 2.370417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876585 0.000000 3 F 8.765184 5.440923 0.000000 4 O 4.685805 4.251985 4.810739 0.000000 5 N 5.463852 3.913983 5.563318 2.832834 0.000000 6 N 5.941023 5.221794 6.200649 3.086503 1.360881 7 N 7.662757 5.384168 5.456008 4.402861 2.199183 8 N 2.570346 5.242447 7.478449 2.800320 4.350263 9 N 9.370046 12.654971 13.231663 9.027232 10.068902 10 C 7.230496 5.891885 6.089767 4.006126 2.089733 11 C 6.635121 4.073610 5.080312 3.732163 1.354262 12 C 4.103926 3.018491 5.821334 2.433397 1.447433 13 C 4.054723 2.885779 4.896923 1.409354 2.494819 14 C 2.863811 3.000255 5.914442 2.449301 3.858292 15 C 3.748069 3.839838 5.657610 2.942612 5.056067 16 C 1.755037 4.203516 7.210203 2.961625 4.264841 17 C 1.729964 6.299080 9.591142 5.024509 5.909770 18 C 2.560508 6.321181 8.853085 4.118995 5.309088 19 C 8.225715 11.552984 12.341887 8.007939 9.085059 20 C 4.004473 7.603341 9.555812 4.787648 5.993189 21 C 4.727937 8.691740 10.909256 6.117280 6.994040 22 C 6.104816 9.917976 11.708796 6.998697 7.889967 23 C 6.798072 10.192653 11.299067 6.795180 7.921432 24 C 6.321510 9.284038 9.995876 5.624527 7.048202 25 C 5.002575 7.964346 9.055696 4.489763 6.035146 26 C 5.279593 2.385414 3.633952 2.362616 3.011716 27 C 6.458677 3.638634 2.355014 2.656017 3.631004 28 C 7.625618 4.093232 1.347697 4.044714 4.643888 29 C 7.854748 3.629995 2.357001 4.958050 5.125770 30 C 6.921445 2.353769 3.618487 4.807689 4.705194 31 C 5.596665 1.365782 4.075417 3.691028 3.687047 32 H 8.013308 6.966290 6.743751 4.734373 3.132049 33 H 6.827710 3.473908 4.806091 4.202335 2.141384 34 H 4.202309 4.795830 5.765951 0.975184 3.143445 35 H 2.855611 2.270764 6.238386 3.366139 4.147531 36 H 2.465309 7.207582 10.669562 6.086971 6.832125 37 H 4.452820 8.699041 11.432224 6.625882 7.260518 38 H 6.804060 10.778092 12.753888 8.023101 8.743207 39 H 7.145496 9.727359 9.838927 5.800720 7.363550 40 H 4.940883 7.349845 8.051963 3.628607 5.531352 41 H 6.616528 4.527148 2.594894 2.261585 3.733789 42 H 8.889329 4.520053 2.593334 6.000534 6.089299 43 H 7.344357 2.558535 4.520392 5.773848 5.437848 44 H 4.164844 2.311422 6.125217 3.369011 2.081989 45 H 3.518405 3.836167 6.770862 2.742348 2.043030 46 H 4.241642 4.673987 5.550366 2.586779 5.149631 47 H 3.506501 4.420786 6.632588 3.931054 5.969618 48 H 4.639813 3.521035 4.927848 3.328293 5.260949 6 7 8 9 10 6 N 0.000000 7 N 2.273558 0.000000 8 N 4.400832 6.381951 0.000000 9 N 9.041613 11.103057 7.632523 0.000000 10 C 1.324949 1.364633 5.682239 9.778826 0.000000 11 C 2.218026 1.321894 5.632866 11.218916 2.093303 12 C 2.437633 3.611279 3.354570 9.981056 3.476922 13 C 3.307061 4.369970 2.976501 9.999258 4.269667 14 C 4.619426 5.880591 2.483815 10.054086 5.719214 15 C 5.734078 6.877767 3.188215 10.379003 6.743039 16 C 4.702609 6.416573 1.304182 8.896292 5.966170 17 C 5.996535 8.032631 2.312565 7.767903 7.320226 18 C 5.188099 7.324543 1.385060 6.863455 6.491158 19 C 8.122348 10.247331 6.502059 1.147266 8.947550 20 C 5.541037 7.784962 2.467502 5.391219 6.754822 21 C 6.457471 8.728548 3.742956 4.826475 7.634055 22 C 7.164034 9.424434 4.888525 3.501670 8.224524 23 C 7.071991 9.271186 5.102063 2.579609 8.023387 24 C 6.237870 8.381098 4.255635 3.505569 7.182229 25 C 5.419544 7.598126 2.871690 4.830622 6.506120 26 C 4.047786 4.311449 4.446206 11.352061 4.639399 27 C 4.407568 4.340760 5.229850 11.551483 4.719373 28 C 5.492174 4.906375 6.583493 12.877130 5.566849 29 C 6.189834 5.411739 7.244921 13.951060 6.268172 30 C 5.939896 5.383756 6.706075 13.796231 6.207555 31 C 4.937558 4.856521 5.367658 12.560752 5.444956 32 H 2.102953 2.154295 6.298033 9.453369 1.081130 33 H 3.245748 2.150450 6.129378 12.173143 3.153673 34 H 3.132594 4.863920 1.995805 8.149535 4.227822 35 H 5.116335 6.153326 3.325951 10.949887 6.165882 36 H 6.861317 8.927674 3.354236 7.721167 8.174067 37 H 6.843692 9.082976 4.085043 5.630250 8.054816 38 H 7.999449 10.247436 5.848605 3.482048 9.032692 39 H 6.485551 8.495842 4.893854 3.489673 7.294985 40 H 5.006439 7.063063 2.519286 5.645874 6.060681 41 H 4.184471 4.363965 4.992701 10.764746 4.487855 42 H 7.132083 6.127038 8.320603 14.956990 7.086166 43 H 6.735301 6.083222 7.453909 14.693557 6.989436 44 H 3.270202 3.999491 4.067118 10.909052 4.142387 45 H 2.509280 4.204915 2.734517 9.145446 3.751837 46 H 5.599867 6.858808 3.003433 9.651211 6.582031 47 H 6.636777 7.883307 3.488175 10.567393 7.713091 48 H 6.082582 6.879919 4.192008 11.336981 6.944899 11 12 13 14 15 11 C 0.000000 12 C 2.537146 0.000000 13 C 3.345314 1.560970 0.000000 14 C 4.789284 2.564371 1.573182 0.000000 15 C 5.857709 3.936778 2.566839 1.540599 0.000000 16 C 5.448692 2.972859 2.529554 1.507683 2.492860 17 C 7.217491 4.777498 4.830248 3.932127 4.708911 18 C 6.647612 4.362333 4.279835 3.685013 4.376891 19 C 10.275763 8.919376 8.930481 8.938294 9.293512 20 C 7.330694 5.325352 5.284862 4.945139 5.505581 21 C 8.334546 6.374164 6.536058 6.164861 6.803296 22 C 9.193671 7.446359 7.599168 7.362050 7.917377 23 C 9.166761 7.630804 7.630085 7.559512 7.963437 24 C 8.259252 6.777015 6.589059 6.605109 6.891604 25 C 7.297882 5.582744 5.334544 5.241665 5.580926 26 C 3.241425 2.519100 1.528213 2.548517 3.021350 27 C 3.592240 3.579702 2.542353 3.645910 3.700283 28 C 4.245126 4.715069 3.818035 4.797215 4.710974 29 C 4.588018 5.072087 4.360230 5.149043 5.159088 30 C 4.312419 4.386706 3.855366 4.439329 4.694768 31 C 3.648967 3.108942 2.564290 3.133085 3.654429 32 H 3.135970 4.463342 5.197551 6.620374 7.586712 33 H 1.080765 2.873463 3.533122 4.856957 5.869770 34 H 4.260307 2.626735 1.934618 2.543548 3.138148 35 H 4.937959 2.773620 2.175045 1.092674 2.162331 36 H 8.141236 5.734678 5.889144 4.969977 5.711214 37 H 8.603091 6.537165 6.833045 6.335100 7.085539 38 H 10.040457 8.310930 8.563376 8.295883 8.898990 39 H 8.484444 7.227888 6.924927 7.077122 7.228442 40 H 6.732575 5.091391 4.611743 4.611141 4.802642 41 H 3.855923 3.821603 2.738244 3.893564 3.849585 42 H 5.413415 6.116921 5.443433 6.201836 6.128879 43 H 4.985579 5.062972 4.699994 5.107436 5.407083 44 H 2.768029 1.091124 2.192263 2.838097 4.257765 45 H 3.325649 1.090237 2.185632 2.753054 4.193268 46 H 5.996713 4.216479 2.774528 2.168130 1.091673 47 H 6.827323 4.737687 3.522135 2.180232 1.093277 48 H 5.831542 4.259421 2.827393 2.177592 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446437 0.000000 18 C 2.239253 1.373345 0.000000 19 C 7.758339 6.634410 5.716208 0.000000 20 C 3.605376 2.543317 1.472361 4.243964 0.000000 21 C 4.739333 3.042048 2.509602 3.727704 1.405690 22 C 5.995509 4.422657 3.783458 2.459041 2.430268 23 C 6.342914 5.226918 4.283881 1.432346 2.811622 24 C 5.549723 4.957168 3.771753 2.460623 2.429760 25 C 4.163265 3.773582 2.491618 3.730143 1.405297 26 C 3.876218 6.263334 5.776037 10.311184 6.779699 27 C 4.903663 7.279161 6.600996 10.574968 7.415909 28 C 6.160356 8.572585 7.957234 11.920440 8.801628 29 C 6.600978 9.015142 8.588166 12.955096 9.583112 30 C 5.881111 8.222813 7.977932 12.750215 9.107280 31 C 4.529857 6.852945 6.613828 11.494543 7.765650 32 H 6.747918 7.914560 6.996156 8.716554 7.044752 33 H 5.728275 7.641432 7.202731 11.201194 8.035612 34 H 2.513523 4.260497 3.235839 7.105552 3.817675 35 H 2.123475 4.279194 4.344621 9.820725 5.712762 36 H 3.505964 1.079795 2.212334 6.627150 2.942448 37 H 4.849660 2.754398 2.735064 4.592724 2.164061 38 H 6.886282 5.087780 4.658330 2.677167 3.413838 39 H 6.188494 5.895924 4.641097 2.680388 3.412968 40 H 3.777319 4.040609 2.689315 4.604179 2.152929 41 H 4.935895 7.197816 6.344100 9.831269 6.973360 42 H 7.667252 10.083770 9.667101 13.976493 10.656421 43 H 6.514980 8.766038 8.664187 13.629609 9.868434 44 H 3.387143 5.126737 4.983909 9.832049 6.088170 45 H 2.560709 3.910886 3.503203 8.069569 4.428079 46 H 2.772580 4.832772 4.217950 8.602418 5.111460 47 H 2.706922 4.529844 4.431870 9.473534 5.616502 48 H 3.444950 5.740088 5.429850 10.267396 6.549846 21 22 23 24 25 21 C 0.000000 22 C 1.387765 0.000000 23 C 2.418517 1.405642 0.000000 24 C 2.792187 2.428778 1.404582 0.000000 25 C 2.418242 2.793770 2.419431 1.388827 0.000000 26 C 8.053970 9.093790 9.049899 7.936589 6.726918 27 C 8.747522 9.654658 9.412455 8.187700 7.104042 28 C 10.133963 11.043148 10.780827 9.537685 8.476861 29 C 10.877151 11.886243 11.752704 10.566180 9.423938 30 C 10.335988 11.444421 11.473441 10.381119 9.150562 31 C 8.972188 10.103350 10.189972 9.146384 7.884466 32 H 7.831336 8.249590 7.938454 7.151707 6.673796 33 H 9.069956 10.014093 10.042522 9.115410 8.073230 34 H 5.148569 6.027390 5.858797 4.727880 3.549511 35 H 6.822349 8.091528 8.418705 7.551071 6.174316 36 H 2.940001 4.264969 5.291532 5.297529 4.297311 37 H 1.084979 2.135803 3.396151 3.876876 3.406215 38 H 2.150593 1.084546 2.158892 3.410342 3.878275 39 H 3.876733 3.410636 2.158087 1.084559 2.150659 40 H 3.399146 3.877274 3.402154 2.146183 1.083521 41 H 8.323162 9.115360 8.740195 7.462665 6.481136 42 H 11.956142 12.954573 12.793670 11.588059 10.467365 43 H 11.048708 12.209705 12.324097 11.279766 10.016521 44 H 7.055864 8.206690 8.515029 7.731425 6.500685 45 H 5.378239 6.471061 6.761245 6.030394 4.843146 46 H 6.473736 7.459070 7.335506 6.169064 4.938908 47 H 6.823432 7.978089 8.128769 7.151530 5.838420 48 H 7.862399 8.963197 8.960063 7.837212 6.555048 26 27 28 29 30 26 C 0.000000 27 C 1.398004 0.000000 28 C 2.413117 1.389584 0.000000 29 C 2.832457 2.435898 1.389671 0.000000 30 C 2.450533 2.795529 2.389648 1.394594 0.000000 31 C 1.398304 2.385162 2.727738 2.398764 1.387518 32 H 5.614989 5.561006 6.381727 7.172151 7.214705 33 H 3.042786 3.472514 3.855241 3.891026 3.500821 34 H 3.210541 3.628372 5.017538 5.901097 5.656633 35 H 2.760907 4.045640 5.002563 5.055176 4.096733 36 H 7.316315 8.353761 9.641752 10.052948 9.215607 37 H 8.357635 9.190077 10.560280 11.188293 10.523481 38 H 10.072004 10.677206 12.066154 12.878638 12.390970 39 H 8.157476 8.224540 9.524295 10.647343 10.603758 40 H 5.907371 6.170240 7.523933 8.522034 8.340354 41 H 2.150453 1.081449 2.148975 3.409427 3.876811 42 H 3.915778 3.409221 2.147433 1.083647 2.170202 43 H 3.415506 3.878815 3.388974 2.170864 1.083973 44 H 2.733261 3.973131 4.902339 4.954091 4.024023 45 H 3.466001 4.491221 5.710689 6.128685 5.423931 46 H 3.343072 3.695374 4.800549 5.513003 5.283918 47 H 4.029727 4.760471 5.691364 6.022838 5.463452 48 H 2.683953 3.213289 3.975366 4.305010 3.920251 31 32 33 34 35 31 C 0.000000 32 H 6.486826 0.000000 33 H 3.047524 4.167455 0.000000 34 H 4.450378 4.854992 4.843334 0.000000 35 H 2.821665 7.141546 4.805646 3.539127 0.000000 36 H 7.849102 8.717869 8.573954 5.297207 5.226328 37 H 9.139922 8.321266 9.275175 5.687847 6.840484 38 H 11.036127 9.015777 10.866046 7.052897 8.963729 39 H 9.443383 7.170309 9.363740 4.999023 8.085070 40 H 7.130071 6.297125 7.466262 2.753903 5.626186 41 H 3.373411 5.185745 4.017519 3.191378 4.534462 42 H 3.394549 7.945577 4.653445 6.953870 6.063940 43 H 2.135921 8.016290 4.052219 6.574132 4.562755 44 H 2.791634 5.177503 2.741965 3.623989 2.605892 45 H 4.101619 4.599538 3.821522 2.526003 3.062914 46 H 4.282208 7.317048 6.162519 2.698356 3.063321 47 H 4.465138 8.551678 6.812290 3.958729 2.528127 48 H 3.114569 7.832283 5.678896 3.791044 2.480943 36 37 38 39 40 36 H 0.000000 37 H 2.320346 0.000000 38 H 4.727786 2.462068 0.000000 39 H 6.311719 4.961370 4.304717 0.000000 40 H 4.766415 4.301862 4.961788 2.477328 0.000000 41 H 8.273497 8.876897 10.159988 7.395537 5.501450 42 H 11.117566 12.271862 13.951349 11.629245 9.546542 43 H 9.708660 11.151279 13.123733 11.556559 9.250055 44 H 6.017543 7.076007 9.016488 8.241269 6.057027 45 H 4.816374 5.494483 7.295504 6.595572 4.526115 46 H 5.846395 6.913022 8.486435 6.390715 4.054446 47 H 5.425904 7.015455 8.911415 7.564078 5.172975 48 H 6.740625 8.147068 9.955431 8.097300 5.711636 41 42 43 44 45 41 H 0.000000 42 H 4.290664 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.461996 5.950946 4.498383 0.000000 45 H 4.572305 7.184249 6.067437 1.775062 0.000000 46 H 3.533488 6.475819 6.118136 4.772408 4.395149 47 H 4.927912 6.944885 6.044683 4.953051 4.849449 48 H 3.563749 5.208490 4.622406 4.450631 4.753149 46 47 48 46 H 0.000000 47 H 1.778629 0.000000 48 H 1.773140 1.774394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320833 0.0727611 0.0650995 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8681009356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8094564251 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000559 0.000230 -0.000350 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120178 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002668 0.000002573 -0.000022999 2 9 0.000002321 0.000002339 -0.000002878 3 9 0.000005537 -0.000000301 -0.000003198 4 8 0.000005600 0.000017532 0.000015085 5 7 -0.000011554 0.000027050 0.000003546 6 7 0.000007031 -0.000009920 -0.000016173 7 7 0.000005321 0.000001715 -0.000000945 8 7 -0.000007294 -0.000001199 0.000000288 9 7 0.027138863 -0.015852765 0.024749719 10 6 -0.000001735 -0.000000508 -0.000001871 11 6 -0.000004612 -0.000000306 0.000005043 12 6 -0.000001257 -0.000007025 -0.000006790 13 6 0.000000506 -0.000024198 0.000003189 14 6 -0.000009748 -0.000000348 -0.000005527 15 6 -0.000002065 0.000003919 -0.000003016 16 6 -0.000021974 0.000015274 0.000001678 17 6 0.000025562 -0.000004658 -0.000004442 18 6 -0.000036820 0.000007261 -0.000006685 19 6 -0.026549000 0.015511325 -0.024212462 20 6 0.000076528 -0.000038747 0.000069785 21 6 -0.000063064 0.000035983 -0.000128544 22 6 0.000403002 -0.000164936 -0.000155742 23 6 -0.000764487 0.000445516 -0.000701396 24 6 -0.000074563 -0.000029761 0.000459982 25 6 -0.000115683 0.000072312 -0.000039230 26 6 0.000022329 0.000008419 0.000006139 27 6 -0.000004820 -0.000006519 -0.000003800 28 6 -0.000005214 0.000000850 0.000002981 29 6 0.000003252 0.000002961 0.000001000 30 6 -0.000002257 -0.000003162 -0.000001255 31 6 -0.000000534 0.000000981 0.000001451 32 1 -0.000000522 0.000000965 0.000000786 33 1 -0.000002208 0.000003385 0.000003419 34 1 -0.000014281 -0.000021887 0.000001767 35 1 0.000006787 0.000006010 -0.000003982 36 1 0.000003810 0.000006124 -0.000000548 37 1 -0.000011487 0.000002365 -0.000010730 38 1 -0.000008359 0.000000698 0.000017786 39 1 0.000015255 -0.000004073 -0.000010553 40 1 -0.000011758 0.000003257 -0.000005477 41 1 0.000001032 0.000002332 0.000002177 42 1 -0.000000941 -0.000002384 -0.000001280 43 1 0.000000449 0.000000487 -0.000000048 44 1 -0.000011864 -0.000014401 0.000001628 45 1 0.000015339 0.000006627 0.000003619 46 1 0.000003785 0.000003132 -0.000003990 47 1 0.000004219 -0.000002969 0.000005508 48 1 -0.000005759 -0.000001325 -0.000003016 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138863 RMS 0.004665060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004786 RMS 0.002481825 Search for a local minimum. Step number 186 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312014 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31654 -0.00002 0.00000 -0.00002 -0.00002 3.31652 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58095 -0.00000 0.00000 -0.00000 -0.00000 2.58095 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57169 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55918 -0.00000 0.00000 -0.00000 -0.00000 2.55918 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50379 0.00000 0.00000 0.00000 0.00000 2.50379 R11 2.57878 -0.00000 0.00000 -0.00000 -0.00000 2.57878 R12 2.49802 0.00000 0.00000 0.00000 0.00000 2.49802 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61738 0.00000 0.00000 0.00000 0.00000 2.61739 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94981 -0.00000 0.00000 -0.00000 -0.00000 2.94980 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97288 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91131 -0.00000 0.00000 -0.00000 -0.00000 2.91131 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78236 0.00005 0.00000 0.00007 0.00007 2.78243 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65637 -0.00012 0.00000 -0.00014 -0.00014 2.65622 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62250 0.00012 0.00000 0.00015 0.00015 2.62265 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65385 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64185 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86820 -0.00001 0.00000 -0.00001 -0.00001 1.86819 A3 1.91206 -0.00000 0.00000 -0.00000 -0.00000 1.91206 A4 2.10180 0.00000 0.00000 0.00001 0.00001 2.10181 A5 2.26495 -0.00000 0.00000 -0.00000 -0.00000 2.26495 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96722 0.00001 0.00000 0.00002 0.00002 1.96724 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95469 0.00000 0.00000 0.00000 0.00000 1.95469 A16 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A17 1.85677 0.00000 0.00000 0.00000 0.00000 1.85677 A18 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A19 1.91600 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.90112 0.00000 0.00000 0.00000 0.00000 1.90112 A21 1.91833 0.00000 0.00000 0.00000 0.00000 1.91833 A22 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A23 1.86770 0.00000 0.00000 0.00000 0.00000 1.86770 A24 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A25 1.90696 -0.00000 0.00000 -0.00000 -0.00000 1.90696 A26 1.92874 0.00000 0.00000 0.00000 0.00000 1.92875 A27 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A28 1.92619 -0.00001 0.00000 -0.00001 -0.00001 1.92618 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91504 0.00000 0.00000 0.00001 0.00001 1.91505 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90624 A32 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98101 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16306 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93157 0.00001 0.00000 0.00002 0.00002 1.93159 A43 2.11023 -0.00001 0.00000 -0.00001 -0.00001 2.11023 A44 2.24107 -0.00001 0.00000 -0.00001 -0.00001 2.24106 A45 1.98856 -0.00002 0.00000 -0.00002 -0.00002 1.98854 A46 2.08396 0.00001 0.00000 0.00001 0.00001 2.08397 A47 2.21061 0.00001 0.00000 0.00001 0.00001 2.21063 A48 2.11816 0.00003 0.00000 0.00004 0.00004 2.11821 A49 2.09338 0.00004 0.00000 0.00005 0.00005 2.09343 A50 2.07165 -0.00007 0.00000 -0.00009 -0.00009 2.07155 A51 2.11033 -0.00002 0.00000 -0.00003 -0.00003 2.11030 A52 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A53 2.07642 0.00003 0.00000 0.00003 0.00003 2.07646 A54 2.09345 0.00007 0.00000 0.00009 0.00009 2.09354 A55 2.10125 -0.00004 0.00000 -0.00005 -0.00005 2.10120 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 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-0.00000 -3.13994 D120 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D121 3.13357 -0.00000 0.00000 -0.00000 -0.00000 3.13357 D122 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D123 -0.00807 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032639 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.386174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012722 7.923573 6.658873 2 9 0 -2.050649 10.792548 2.834618 3 9 0 2.376206 9.528410 -0.065138 4 8 0 1.080371 8.396938 4.427495 5 7 0 1.116790 11.147000 5.106371 6 7 0 2.112082 10.852796 5.986615 7 7 0 2.784553 12.455569 4.521020 8 7 0 -0.512344 7.354969 6.481555 9 7 0 3.797242 4.318360 12.037703 10 6 0 3.081674 11.665673 5.593402 11 6 0 1.544262 12.095404 4.239296 12 6 0 -0.120659 10.396289 5.121426 13 6 0 -0.070052 9.166393 4.161520 14 6 0 -1.365337 8.292755 4.345603 15 6 0 -1.340449 7.064077 3.416532 16 6 0 -1.496236 7.844206 5.779051 17 6 0 -2.218235 7.248145 8.039239 18 6 0 -0.891529 7.016920 7.770097 19 6 0 3.001132 4.783588 11.311479 20 6 0 0.107407 6.452848 8.693082 21 6 0 -0.129951 6.387253 10.076955 22 6 0 0.812013 5.839877 10.936720 23 6 0 2.026117 5.348984 10.426644 24 6 0 2.277860 5.419580 9.046842 25 6 0 1.327364 5.965733 8.194005 26 6 0 0.044104 9.657289 2.718804 27 6 0 1.171529 9.351737 1.950713 28 6 0 1.279143 9.838473 0.653619 29 6 0 0.299125 10.633988 0.072325 30 6 0 -0.830530 10.947246 0.827733 31 6 0 -0.935020 10.457278 2.121650 32 1 0 4.035455 11.695309 6.101599 33 1 0 0.925426 12.478816 3.440490 34 1 0 0.968646 8.014112 5.317417 35 1 0 -2.229435 8.913831 4.097543 36 1 0 -2.764482 7.040838 8.947309 37 1 0 -1.050712 6.785044 10.490657 38 1 0 0.621468 5.796525 12.003529 39 1 0 3.215845 5.044265 8.652356 40 1 0 1.520192 6.014476 7.128893 41 1 0 1.961398 8.746456 2.374120 42 1 0 0.425231 10.994998 -0.941608 43 1 0 -1.629609 11.563286 0.431545 44 1 0 -0.947113 11.054411 4.848663 45 1 0 -0.262376 10.057501 6.147952 46 1 0 -0.443737 6.472746 3.611433 47 1 0 -2.221804 6.438783 3.582288 48 1 0 -1.329019 7.377712 2.369925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876631 0.000000 3 F 8.765180 5.440925 0.000000 4 O 4.685780 4.251998 4.810735 0.000000 5 N 5.463846 3.913971 5.563314 2.832850 0.000000 6 N 5.941036 5.221786 6.200602 3.086506 1.360879 7 N 7.662755 5.384122 5.455992 4.402893 2.199187 8 N 2.570340 5.242469 7.478419 2.800286 4.350254 9 N 9.397074 12.681077 13.253027 9.051599 10.092498 10 C 7.230505 5.891856 6.089717 4.006142 2.089734 11 C 6.635107 4.073566 5.080329 3.732193 1.354261 12 C 4.103912 3.018505 5.821340 2.433396 1.447437 13 C 4.054711 2.885795 4.896925 1.409353 2.494823 14 C 2.863808 3.000282 5.914441 2.449295 3.858294 15 C 3.748067 3.839857 5.657605 2.942607 5.056070 16 C 1.755026 4.203544 7.210194 2.961608 4.264839 17 C 1.729978 6.299124 9.591111 5.024462 5.909753 18 C 2.560528 6.321225 8.853055 4.118960 5.309081 19 C 8.226341 11.553582 12.342255 8.008424 9.085544 20 C 4.004528 7.603407 9.555780 4.787627 5.993197 21 C 4.727995 8.691787 10.909159 6.117198 6.994016 22 C 6.104946 9.918057 11.708666 6.998613 7.889956 23 C 6.798125 10.192707 11.299011 6.795163 7.921437 24 C 6.321601 9.284207 9.996016 5.624678 7.048314 25 C 5.002611 7.964430 9.055726 4.489806 6.035176 26 C 5.279593 2.385417 3.633957 2.362617 3.011705 27 C 6.458668 3.638634 2.355019 2.656012 3.630997 28 C 7.625617 4.093230 1.347701 4.044710 4.643878 29 C 7.854763 3.629992 2.357003 4.958049 5.125756 30 C 6.921471 2.353765 3.618490 4.807692 4.705178 31 C 5.596687 1.365780 4.075421 3.691033 3.687031 32 H 8.013324 6.966262 6.743679 4.734385 3.132049 33 H 6.827683 3.473846 4.806151 4.202370 2.141381 34 H 4.202261 4.795846 5.765954 0.975192 3.143481 35 H 2.855619 2.270798 6.238393 3.366135 4.147529 36 H 2.465316 7.207626 10.669530 6.086921 6.832103 37 H 4.452898 8.699132 11.432175 6.625832 7.260527 38 H 6.804191 10.778190 12.753775 8.023031 8.743210 39 H 7.145588 9.727527 9.839067 5.800872 7.363655 40 H 4.940940 7.349944 8.051992 3.628652 5.531377 41 H 6.616504 4.527148 2.594898 2.261575 3.733787 42 H 8.889347 4.520049 2.593335 6.000533 6.089286 43 H 7.344394 2.558529 4.520394 5.773852 5.437830 44 H 4.164823 2.311437 6.125240 3.369011 2.081990 45 H 3.518394 3.836196 6.770859 2.742336 2.043036 46 H 4.241636 4.674002 5.550345 2.586770 5.149634 47 H 3.506498 4.420812 6.632587 3.931044 5.969618 48 H 4.639816 3.521050 4.927852 3.328299 5.260955 6 7 8 9 10 6 N 0.000000 7 N 2.273558 0.000000 8 N 4.400838 6.381955 0.000000 9 N 9.063900 11.123859 7.659263 0.000000 10 C 1.324950 1.364632 5.682248 9.799186 0.000000 11 C 2.218021 1.321896 5.632857 11.241597 2.093301 12 C 2.437640 3.611286 3.354548 10.006301 3.476929 13 C 3.307059 4.369976 2.976482 10.024652 4.269668 14 C 4.619434 5.880593 2.483814 10.080498 5.719220 15 C 5.734082 6.877771 3.188220 10.404779 6.743042 16 C 4.702623 6.416578 1.304189 8.923185 5.966182 17 C 5.996534 8.032622 2.312543 7.794698 7.320225 18 C 5.188105 7.324547 1.385063 6.890519 6.491166 19 C 8.122799 10.247757 6.502666 1.173725 8.947959 20 C 5.541049 7.784977 2.467542 5.418248 6.754836 21 C 6.457451 8.728529 3.742940 4.852597 7.634035 22 C 7.164013 9.424410 4.888550 3.526864 8.224494 23 C 7.072001 9.271201 5.102105 2.606642 8.023402 24 C 6.237973 8.381225 4.255780 3.530788 7.182342 25 C 5.419570 7.598170 2.871756 4.856764 6.506155 26 C 4.047760 4.311429 4.446190 11.376823 4.639370 27 C 4.407530 4.340749 5.229823 11.574827 4.719336 28 C 5.492130 4.906348 6.583469 12.899994 5.566798 29 C 6.189792 5.411691 7.244907 13.974772 6.268114 30 C 5.939861 5.383701 6.706072 13.821065 6.207502 31 C 4.937532 4.856477 5.367658 12.586053 5.444916 32 H 2.102953 2.154294 6.298047 9.471719 1.081130 33 H 3.245743 2.150451 6.129362 12.196411 3.153670 34 H 3.132634 4.863980 1.995750 8.174459 4.227877 35 H 5.116342 6.153318 3.325954 10.976582 6.165882 36 H 6.861312 8.927661 3.354213 7.747170 8.174063 37 H 6.843703 9.082988 4.085040 5.655134 8.054828 38 H 7.999441 10.247426 5.848630 3.503096 9.032676 39 H 6.485638 8.495962 4.893988 3.510774 7.295083 40 H 5.006444 7.063094 2.519359 5.670819 6.060692 41 H 4.184434 4.363975 4.992661 10.787177 4.487830 42 H 7.132038 6.126988 8.320589 14.980336 7.086103 43 H 6.735269 6.083157 7.453914 14.718783 6.989380 44 H 3.270208 3.999491 4.067092 10.934605 4.142391 45 H 2.509298 4.204927 2.734493 9.171009 3.751854 46 H 5.599870 6.858818 3.003436 9.676224 6.582037 47 H 6.636782 7.883308 3.488180 10.593354 7.713095 48 H 6.082584 6.879921 4.192014 11.362399 6.944899 11 12 13 14 15 11 C 0.000000 12 C 2.537146 0.000000 13 C 3.345320 1.560969 0.000000 14 C 4.789280 2.564367 1.573178 0.000000 15 C 5.857709 3.936774 2.566836 1.540598 0.000000 16 C 5.448685 2.972845 2.529543 1.507682 2.492863 17 C 7.217470 4.777475 4.830225 3.932123 4.708907 18 C 6.647604 4.362320 4.279824 3.685026 4.376903 19 C 10.276230 8.919907 8.931017 8.938889 9.294091 20 C 7.330703 5.325360 5.284872 4.945180 5.505621 21 C 8.334522 6.374145 6.536022 6.164862 6.803281 22 C 9.193655 7.446369 7.599150 7.362085 7.917385 23 C 9.166769 7.630810 7.630093 7.559551 7.963477 24 C 8.259376 6.777124 6.589208 6.605276 6.891800 25 C 7.297920 5.582771 5.334598 5.241743 5.581024 26 C 3.241416 2.519099 1.528214 2.548519 3.021351 27 C 3.592249 3.579702 2.542350 3.645906 3.700277 28 C 4.245128 4.715073 3.818035 4.797214 4.710969 29 C 4.588001 5.072095 4.360234 5.149049 5.159088 30 C 4.312385 4.386716 3.855373 4.439341 4.694774 31 C 3.648934 3.108949 2.564298 3.133097 3.654437 32 H 3.135968 4.463349 5.197549 6.620381 7.586715 33 H 1.080765 2.873458 3.533130 4.856947 5.869767 34 H 4.260355 2.626740 1.934618 2.543530 3.138129 35 H 4.937944 2.773617 2.175044 1.092674 2.162328 36 H 8.141210 5.734651 5.889118 4.969970 5.711208 37 H 8.603100 6.537180 6.833044 6.335130 7.085552 38 H 10.040455 8.310952 8.563371 8.295926 8.899007 39 H 8.484565 7.227993 6.925075 7.077290 7.228645 40 H 6.732610 5.091424 4.611807 4.611240 4.802765 41 H 3.855948 3.821597 2.738236 3.893553 3.849574 42 H 5.413399 6.116930 5.443438 6.201842 6.128878 43 H 4.985536 5.062983 4.700003 5.107451 5.407092 44 H 2.768022 1.091123 2.192262 2.838084 4.257755 45 H 3.325651 1.090236 2.185629 2.753055 4.193266 46 H 5.996719 4.216473 2.774521 2.168129 1.091673 47 H 6.827318 4.737679 3.522130 2.180229 1.093276 48 H 5.831544 4.259424 2.827399 2.177596 1.092650 16 17 18 19 20 16 C 0.000000 17 C 2.446430 0.000000 18 C 2.239272 1.373336 0.000000 19 C 7.758960 6.635012 5.716814 0.000000 20 C 3.605430 2.543348 1.472396 4.244535 0.000000 21 C 4.739349 3.042097 2.509597 3.728199 1.405613 22 C 5.995573 4.422784 3.783515 2.459356 2.430250 23 C 6.342966 5.226953 4.283912 1.432920 2.811619 24 C 5.549871 4.957195 3.771816 2.460933 2.429743 25 C 4.163337 3.773566 2.491621 3.730631 1.405223 26 C 3.876213 6.263320 5.776030 10.311694 6.779708 27 C 4.903652 7.279131 6.600971 10.575413 7.415892 28 C 6.160348 8.572563 7.957214 11.920867 8.801613 29 C 6.600980 9.015140 8.588163 12.955563 9.583117 30 C 5.881120 8.222828 7.977945 12.750735 9.107308 31 C 4.529867 6.852958 6.613843 11.495086 7.765683 32 H 6.747936 7.914566 6.996169 8.716912 7.044767 33 H 5.728257 7.641402 7.202718 11.201676 8.035619 34 H 2.513488 4.260426 3.235782 7.106057 3.817642 35 H 2.123476 4.279206 4.344643 9.821335 5.712814 36 H 3.505952 1.079793 2.212318 6.627728 2.942466 37 H 4.849695 2.754455 2.735059 4.593149 2.163994 38 H 6.886348 5.087898 4.658376 2.677270 3.413807 39 H 6.188639 5.895949 4.641149 2.680483 3.412938 40 H 3.777410 4.040607 2.689319 4.604595 2.152863 41 H 4.935873 7.197766 6.344057 9.831671 6.973320 42 H 7.667254 10.083770 9.667097 13.976946 10.656424 43 H 6.514996 8.766067 8.664211 13.630151 9.868475 44 H 3.387119 5.126713 4.983895 9.832591 6.088181 45 H 2.560698 3.910861 3.503188 8.070108 4.428086 46 H 2.772585 4.832758 4.217954 8.602969 5.111488 47 H 2.706923 4.529844 4.431887 9.474129 5.616550 48 H 3.444955 5.740088 5.429864 10.267963 6.549886 21 22 23 24 25 21 C 0.000000 22 C 1.387844 0.000000 23 C 2.418452 1.405419 0.000000 24 C 2.791966 2.428373 1.404355 0.000000 25 C 2.418046 2.793548 2.419362 1.388905 0.000000 26 C 8.053932 9.093760 9.049898 7.936744 6.726973 27 C 8.747447 9.654571 9.412426 8.187849 7.104084 28 C 10.133891 11.043059 10.780793 9.537832 8.476902 29 C 10.877109 11.886195 11.752689 10.566333 9.423989 30 C 10.335979 11.444422 11.473450 10.381278 9.150625 31 C 8.972187 10.103365 10.189992 9.146545 7.884533 32 H 7.831317 8.249549 7.938469 7.151809 6.673827 33 H 9.069931 10.014082 10.042528 9.115540 8.073272 34 H 5.148475 6.027304 5.858784 4.728027 3.549548 35 H 6.822376 8.091597 8.418752 7.551229 6.174391 36 H 2.940073 4.265135 5.291563 5.297508 4.297268 37 H 1.084983 2.135897 3.396063 3.876659 3.406042 38 H 2.150645 1.084559 2.158680 3.409944 3.878065 39 H 3.876525 3.410238 2.157870 1.084572 2.150709 40 H 3.398972 3.877055 3.402058 2.146273 1.083524 41 H 8.323056 9.115229 8.740145 7.462806 6.481164 42 H 11.956098 12.954518 12.793649 11.588211 10.467415 43 H 11.048721 12.209735 12.324118 11.279928 10.016590 44 H 7.055860 8.206725 8.515038 7.731525 6.500708 45 H 5.378227 6.471087 6.761252 6.030478 4.843157 46 H 6.473697 7.459039 7.335538 6.169272 4.939011 47 H 6.823431 7.978120 8.128819 7.151719 5.838518 48 H 7.862384 8.963199 8.960100 7.837415 6.555148 26 27 28 29 30 26 C 0.000000 27 C 1.398004 0.000000 28 C 2.413118 1.389585 0.000000 29 C 2.832460 2.435898 1.389670 0.000000 30 C 2.450535 2.795527 2.389647 1.394594 0.000000 31 C 1.398306 2.385161 2.727738 2.398765 1.387519 32 H 5.614955 5.560959 6.381661 7.172079 7.214643 33 H 3.042791 3.472553 3.855280 3.891039 3.500799 34 H 3.210545 3.628374 5.017541 5.901102 5.656640 35 H 2.760911 4.045640 5.002569 5.055189 4.096751 36 H 7.316299 8.353729 9.641730 10.052947 9.215623 37 H 8.357638 9.190044 10.560254 11.188301 10.523522 38 H 10.071989 10.677135 12.066082 12.878610 12.390990 39 H 8.157632 8.224692 9.524444 10.647497 10.603917 40 H 5.907437 6.170286 7.523977 8.522092 8.340428 41 H 2.150451 1.081449 2.148976 3.409427 3.876809 42 H 3.915781 3.409221 2.147432 1.083647 2.170203 43 H 3.415508 3.878814 3.388973 2.170863 1.083973 44 H 2.733269 3.973142 4.902358 4.954117 4.024047 45 H 3.465999 4.491213 5.710687 6.128692 5.423944 46 H 3.343066 3.695357 4.800531 5.512991 5.283914 47 H 4.029730 4.760467 5.691364 6.022846 5.463466 48 H 2.683962 3.213294 3.975369 4.305015 3.920257 31 32 33 34 35 31 C 0.000000 32 H 6.486782 0.000000 33 H 3.047494 4.167453 0.000000 34 H 4.450386 4.855046 4.843378 0.000000 35 H 2.821683 7.141549 4.805621 3.539112 0.000000 36 H 7.849115 8.717873 8.573919 5.297133 5.226338 37 H 9.139966 8.321276 9.275183 5.687778 6.840543 38 H 11.036159 9.015749 10.866050 7.052823 8.963808 39 H 9.443544 7.170391 9.363873 4.999171 8.085230 40 H 7.130150 6.297122 7.466308 2.753941 5.626282 41 H 3.373410 5.185706 4.017573 3.191376 4.534455 42 H 3.394551 7.945497 4.653460 6.953875 6.063955 43 H 2.135921 8.016227 4.052178 6.574140 4.562778 44 H 2.791651 5.177508 2.741949 3.623987 2.605881 45 H 4.101631 4.599556 3.821517 2.525993 3.062920 46 H 4.282209 7.317053 6.162525 2.698337 3.063318 47 H 4.465152 8.551683 6.812281 3.958700 2.528124 48 H 3.114579 7.832281 5.678899 3.791040 2.480942 36 37 38 39 40 36 H 0.000000 37 H 2.320423 0.000000 38 H 4.727944 2.462141 0.000000 39 H 6.311703 4.961166 4.304305 0.000000 40 H 4.766391 4.301719 4.961581 2.477395 0.000000 41 H 8.273444 8.876830 10.159873 7.395681 5.501476 42 H 11.117568 12.271870 13.951315 11.629398 9.546597 43 H 9.708692 11.151343 13.123783 11.556720 9.250136 44 H 6.017516 7.076039 9.016536 8.241368 6.057061 45 H 4.816346 5.494501 7.295538 6.595649 4.526129 46 H 5.846379 6.913007 8.486413 6.390931 4.054572 47 H 5.425902 7.015477 8.911452 7.564277 5.173101 48 H 6.740624 8.147085 9.955444 8.097512 5.711759 41 42 43 44 45 41 H 0.000000 42 H 4.290665 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.462001 5.950974 4.498409 0.000000 45 H 4.572287 7.184258 6.067456 1.775063 0.000000 46 H 3.533465 6.475805 6.118135 4.772398 4.395143 47 H 4.927901 6.944892 6.044701 4.953036 4.849444 48 H 3.563751 5.208493 4.622413 4.450630 4.753154 46 47 48 46 H 0.000000 47 H 1.778630 0.000000 48 H 1.773141 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319418 0.0727086 0.0650486 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9959061021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9372757572 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000514 -0.000243 0.000371 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157176 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001058 -0.000012882 0.000009514 2 9 -0.000000472 0.000000379 0.000002219 3 9 -0.000001984 0.000001387 0.000002553 4 8 0.000000806 0.000007806 0.000028036 5 7 -0.000017975 0.000023940 0.000002668 6 7 0.000008332 -0.000014353 -0.000011455 7 7 -0.000002965 -0.000002443 -0.000001263 8 7 0.000000713 -0.000012171 -0.000005094 9 7 -0.015868728 0.009271581 -0.014472973 10 6 0.000000830 -0.000001190 0.000000524 11 6 -0.000001286 0.000005696 0.000000754 12 6 0.000004926 -0.000002620 -0.000008603 13 6 0.000005180 -0.000014957 0.000000938 14 6 -0.000010660 0.000003601 -0.000008521 15 6 -0.000003707 -0.000001745 -0.000000305 16 6 0.000009522 0.000006171 0.000003213 17 6 -0.000013013 0.000007371 0.000003117 18 6 0.000021638 -0.000007251 0.000003122 19 6 0.015523643 -0.009069596 0.014159983 20 6 -0.000043958 0.000025594 -0.000040735 21 6 0.000029409 -0.000037920 0.000072215 22 6 -0.000235775 0.000098339 0.000091392 23 6 0.000446231 -0.000262246 0.000410235 24 6 0.000042738 0.000015697 -0.000268845 25 6 0.000077423 -0.000019356 0.000026121 26 6 0.000019136 0.000007799 0.000003008 27 6 -0.000003330 -0.000008390 -0.000002408 28 6 0.000003023 -0.000001124 -0.000001890 29 6 0.000001534 0.000003453 0.000001634 30 6 -0.000001291 -0.000003495 -0.000001614 31 6 0.000001948 0.000000700 -0.000000395 32 1 -0.000000843 0.000000897 0.000000832 33 1 -0.000002050 0.000003963 0.000003127 34 1 -0.000005883 -0.000011992 -0.000013224 35 1 0.000006116 0.000007445 -0.000003654 36 1 -0.000000538 0.000007153 0.000003425 37 1 0.000003687 -0.000007687 0.000006005 38 1 0.000004080 -0.000000621 -0.000010437 39 1 -0.000008609 0.000003450 0.000006596 40 1 0.000006182 -0.000004873 0.000003237 41 1 0.000001886 0.000002655 0.000000608 42 1 -0.000000946 -0.000002407 -0.000000859 43 1 0.000000635 0.000000407 0.000000117 44 1 -0.000012562 -0.000014739 0.000001158 45 1 0.000016388 0.000009306 0.000005866 46 1 0.000003820 0.000003375 -0.000004970 47 1 0.000003833 -0.000004451 0.000003708 48 1 -0.000006024 0.000000346 0.000001320 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868728 RMS 0.002727944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393203 RMS 0.001451277 Search for a local minimum. Step number 187 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312004 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 0.00001 0.00000 0.00002 0.00002 3.31654 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58095 0.00000 0.00000 0.00000 0.00000 2.58095 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84283 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57169 R8 2.55918 0.00000 0.00000 0.00000 0.00000 2.55918 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50379 R11 2.57878 0.00000 0.00000 0.00000 0.00000 2.57878 R12 2.49802 -0.00000 0.00000 -0.00000 -0.00000 2.49802 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61739 -0.00000 0.00000 -0.00000 -0.00000 2.61739 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94980 0.00000 0.00000 0.00000 0.00000 2.94981 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97288 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91131 0.00000 0.00000 0.00000 0.00000 2.91131 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78243 -0.00003 0.00000 -0.00007 -0.00007 2.78236 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65622 0.00007 0.00000 0.00015 0.00015 2.65637 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62265 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65385 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 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Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032678 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.637434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012178 7.923124 6.659490 2 9 0 -2.050549 10.792181 2.835226 3 9 0 2.376099 9.528306 -0.064956 4 8 0 1.080753 8.396766 4.427807 5 7 0 1.117039 11.146850 5.106660 6 7 0 2.112462 10.852696 5.986775 7 7 0 2.784630 12.455554 4.521135 8 7 0 -0.511770 7.354676 6.481999 9 7 0 3.779950 4.328973 12.021104 10 6 0 3.081944 11.665654 5.593462 11 6 0 1.544333 12.095307 4.239553 12 6 0 -0.120344 10.396039 5.121845 13 6 0 -0.069741 9.166149 4.161930 14 6 0 -1.364963 8.292434 4.346114 15 6 0 -1.340079 7.063759 3.417037 16 6 0 -1.495732 7.843861 5.779568 17 6 0 -2.217582 7.247733 8.039794 18 6 0 -0.890870 7.016593 7.770555 19 6 0 3.001724 4.783681 11.311298 20 6 0 0.108130 6.452581 8.693451 21 6 0 -0.129228 6.386933 10.077400 22 6 0 0.812704 5.839652 10.937131 23 6 0 2.027013 5.348805 10.426884 24 6 0 2.278740 5.419481 9.046852 25 6 0 1.328149 5.965577 8.194211 26 6 0 0.044259 9.657052 2.719205 27 6 0 1.171631 9.351564 1.951008 28 6 0 1.279090 9.838304 0.653903 29 6 0 0.298966 10.633758 0.072701 30 6 0 -0.830634 10.946950 0.828217 31 6 0 -0.934969 10.456980 2.122145 32 1 0 4.035786 11.695350 6.101542 33 1 0 0.925371 12.478695 3.440834 34 1 0 0.969123 8.013915 5.317722 35 1 0 -2.229115 8.913464 4.098126 36 1 0 -2.763762 7.040390 8.947898 37 1 0 -1.050014 6.784637 10.491118 38 1 0 0.622189 5.796253 12.003930 39 1 0 3.216718 5.044270 8.652285 40 1 0 1.520880 6.014396 7.129087 41 1 0 1.961577 8.746333 2.374341 42 1 0 0.424951 10.994771 -0.941245 43 1 0 -1.629789 11.562941 0.432105 44 1 0 -0.946881 11.054094 4.849172 45 1 0 -0.261921 10.057237 6.148386 46 1 0 -0.443315 6.472482 3.611858 47 1 0 -2.221381 6.438409 3.582863 48 1 0 -1.328758 7.377403 2.370433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876599 0.000000 3 F 8.765176 5.440923 0.000000 4 O 4.685812 4.251986 4.810741 0.000000 5 N 5.463892 3.913925 5.563320 2.832864 0.000000 6 N 5.941117 5.221742 6.200561 3.086486 1.360881 7 N 7.662798 5.384056 5.455998 4.402916 2.199184 8 N 2.570345 5.242446 7.478441 2.800319 4.350306 9 N 9.370049 12.654965 13.231656 9.027223 10.068966 10 C 7.230578 5.891800 6.089677 4.006138 2.089734 11 C 6.635134 4.073506 5.080367 3.732232 1.354262 12 C 4.103945 3.018484 5.821348 2.433396 1.447433 13 C 4.054732 2.885779 4.896923 1.409354 2.494822 14 C 2.863811 3.000258 5.914429 2.449303 3.858297 15 C 3.748056 3.839844 5.657583 2.942617 5.056074 16 C 1.755037 4.203518 7.210194 2.961627 4.264869 17 C 1.729963 6.299090 9.591135 5.024513 5.909829 18 C 2.560509 6.321186 8.853080 4.118997 5.309149 19 C 8.225718 11.552980 12.341881 8.007931 9.085125 20 C 4.004474 7.603343 9.555807 4.787647 5.993257 21 C 4.727937 8.691765 10.909275 6.117302 6.994158 22 C 6.104817 9.917995 11.708812 6.998712 7.890080 23 C 6.798075 10.192651 11.299061 6.795174 7.921500 24 C 6.321514 9.284016 9.995847 5.624497 7.048221 25 C 5.002578 7.964322 9.055665 4.489730 6.035157 26 C 5.279598 2.385414 3.633952 2.362617 3.011692 27 C 6.458676 3.638634 2.355014 2.656018 3.631001 28 C 7.625613 4.093232 1.347697 4.044715 4.643877 29 C 7.854744 3.629995 2.357001 4.958051 5.125743 30 C 6.921445 2.353769 3.618487 4.807691 4.705153 31 C 5.596670 1.365782 4.075417 3.691029 3.687002 32 H 8.013413 6.966204 6.743614 4.734370 3.132049 33 H 6.827684 3.473786 4.806243 4.202429 2.141384 34 H 4.202302 4.795829 5.765951 0.975185 3.143518 35 H 2.855617 2.270766 6.238371 3.366140 4.147517 36 H 2.465307 7.207591 10.669556 6.086975 6.832183 37 H 4.452820 8.699090 11.432264 6.625924 7.260675 38 H 6.804060 10.778124 12.753918 8.023128 8.743346 39 H 7.145500 9.727320 9.838877 5.800671 7.363531 40 H 4.940888 7.349801 8.051907 3.628541 5.531309 41 H 6.616526 4.527148 2.594895 2.261586 3.733804 42 H 8.889322 4.520053 2.593334 6.000536 6.089275 43 H 7.344358 2.558534 4.520392 5.773850 5.437799 44 H 4.164814 2.311419 6.125265 3.369012 2.081986 45 H 3.518462 3.836191 6.770859 2.742322 2.043032 46 H 4.241636 4.673987 5.550325 2.586779 5.149645 47 H 3.506476 4.420801 6.632561 3.931054 5.969625 48 H 4.639798 3.521040 4.927826 3.328308 5.260949 6 7 8 9 10 6 N 0.000000 7 N 2.273558 0.000000 8 N 4.400908 6.382022 0.000000 9 N 9.041715 11.103221 7.632524 0.000000 10 C 1.324949 1.364633 5.682324 9.778992 0.000000 11 C 2.218026 1.321894 5.632914 11.219023 2.093303 12 C 2.437635 3.611278 3.354567 9.981050 3.476922 13 C 3.307040 4.369972 2.976499 9.999251 4.269652 14 C 4.619437 5.880589 2.483814 10.054085 5.719219 15 C 5.734077 6.877770 3.188216 10.379004 6.743037 16 C 4.702668 6.416609 1.304182 8.896293 5.966225 17 C 5.996659 8.032713 2.312564 7.767907 7.320350 18 C 5.188214 7.324639 1.385061 6.863456 6.491283 19 C 8.122455 10.247492 6.502060 1.147266 8.947717 20 C 5.541160 7.785086 2.467502 5.391220 6.754971 21 C 6.457664 8.728735 3.742963 4.826475 7.634279 22 C 7.164217 9.424630 4.888530 3.501670 8.224751 23 C 7.072106 9.271340 5.102063 2.579609 8.023554 24 C 6.237912 8.381191 4.255631 3.505569 7.182319 25 C 5.419580 7.598199 2.871683 4.830623 6.506194 26 C 4.047720 4.311403 4.446203 11.352054 4.639327 27 C 4.407491 4.340746 5.229845 11.551475 4.719298 28 C 5.492088 4.906336 6.583486 12.877123 5.566753 29 C 6.189747 5.411657 7.244914 13.951054 6.268060 30 C 5.939817 5.383648 6.706069 13.796225 6.207444 31 C 4.937488 4.856426 5.367655 12.560745 5.444862 32 H 2.102953 2.154295 6.298132 9.453580 1.081130 33 H 3.245748 2.150449 6.129408 12.173235 3.153673 34 H 3.132655 4.864029 1.995791 8.149532 4.227912 35 H 5.116338 6.153290 3.325951 10.949886 6.165868 36 H 6.861449 8.927759 3.354236 7.721175 8.174202 37 H 6.843936 9.083198 4.085056 5.630249 8.055087 38 H 7.999668 10.247667 5.848612 3.482048 9.032960 39 H 6.485532 8.495895 4.893847 3.489674 7.295017 40 H 5.006395 7.063072 2.519273 5.645873 6.060674 41 H 4.184401 4.363996 4.992696 10.764739 4.487806 42 H 7.131994 6.126955 8.320595 14.956984 7.086049 43 H 6.735225 6.083093 7.453904 14.693552 6.989319 44 H 3.270211 3.999484 4.067080 10.909024 4.142391 45 H 2.509297 4.204919 2.734513 9.145412 3.751850 46 H 5.599866 6.858831 3.003442 9.651218 6.582039 47 H 6.636786 7.883308 3.488167 10.567384 7.713096 48 H 6.082564 6.879906 4.192012 11.336987 6.944876 11 12 13 14 15 11 C 0.000000 12 C 2.537145 0.000000 13 C 3.345330 1.560970 0.000000 14 C 4.789281 2.564369 1.573182 0.000000 15 C 5.857717 3.936777 2.566840 1.540599 0.000000 16 C 5.448710 2.972861 2.529555 1.507683 2.492858 17 C 7.217535 4.777516 4.830255 3.932127 4.708900 18 C 6.647671 4.362342 4.279839 3.685014 4.376886 19 C 10.275867 8.919372 8.930476 8.938293 9.293512 20 C 7.330774 5.325357 5.284863 4.945138 5.505578 21 C 8.334675 6.374208 6.536082 6.164869 6.803285 22 C 9.193805 7.446394 7.599187 7.362056 7.917369 23 C 9.166861 7.630802 7.630082 7.559511 7.963437 24 C 8.259306 6.776976 6.589033 6.605101 6.891612 25 C 7.297921 5.582701 5.334515 5.241656 5.580935 26 C 3.241414 2.519102 1.528213 2.548514 3.021346 27 C 3.592279 3.579711 2.542353 3.645902 3.700268 28 C 4.245151 4.715081 3.818035 4.797203 4.710950 29 C 4.587997 5.072099 4.360230 5.149031 5.159064 30 C 4.312355 4.386714 3.855366 4.439320 4.694752 31 C 3.648900 3.108943 2.564290 3.133081 3.654423 32 H 3.135970 4.463343 5.197529 6.620382 7.586707 33 H 1.080765 2.873461 3.533156 4.856949 5.869784 34 H 4.260408 2.626751 1.934616 2.543532 3.138124 35 H 4.937919 2.773616 2.175044 1.092674 2.162331 36 H 8.141276 5.734694 5.889150 4.969976 5.711203 37 H 8.603250 6.537247 6.833093 6.335117 7.085525 38 H 10.040617 8.310985 8.563407 8.295892 8.898977 39 H 8.484468 7.227822 6.924882 7.077109 7.228455 40 H 6.732565 5.091309 4.611686 4.611126 4.802662 41 H 3.856000 3.821610 2.738243 3.893557 3.849572 42 H 5.413397 6.116935 5.443434 6.201821 6.128850 43 H 4.985491 5.062978 4.699995 5.107428 5.407068 44 H 2.768015 1.091124 2.192261 2.838067 4.257744 45 H 3.325647 1.090237 2.185630 2.753074 4.193280 46 H 5.996741 4.216476 2.774523 2.168131 1.091673 47 H 6.827324 4.737685 3.522136 2.180232 1.093277 48 H 5.831542 4.259424 2.827401 2.177592 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446437 0.000000 18 C 2.239254 1.373345 0.000000 19 C 7.758340 6.634414 5.716209 0.000000 20 C 3.605377 2.543318 1.472361 4.243965 0.000000 21 C 4.739338 3.042045 2.509603 3.727704 1.405690 22 C 5.995513 4.422656 3.783459 2.459041 2.430269 23 C 6.342915 5.226922 4.283882 1.432346 2.811623 24 C 5.549720 4.957175 3.771754 2.460623 2.429761 25 C 4.163262 3.773589 2.491619 3.730143 1.405297 26 C 3.876217 6.263338 5.776039 10.311178 6.779699 27 C 4.903658 7.279160 6.600994 10.574962 7.415906 28 C 6.160348 8.572581 7.957230 11.920434 8.801625 29 C 6.600969 9.015139 8.588163 12.955090 9.583109 30 C 5.881105 8.222813 7.977931 12.750210 9.107279 31 C 4.529855 6.852950 6.613829 11.494538 7.765650 32 H 6.747986 7.914715 6.996307 8.716766 7.044934 33 H 5.728272 7.641436 7.202762 11.201281 8.035666 34 H 2.513510 4.260492 3.235833 7.105549 3.817672 35 H 2.123476 4.279198 4.344624 9.820725 5.712764 36 H 3.505963 1.079795 2.212334 6.627158 2.942452 37 H 4.849672 2.754390 2.735067 4.592723 2.164062 38 H 6.886288 5.087776 4.658330 2.677168 3.413839 39 H 6.188489 5.895931 4.641098 2.680388 3.412969 40 H 3.777312 4.040619 2.689316 4.604178 2.152929 41 H 4.935891 7.197814 6.344098 9.831263 6.973358 42 H 7.667241 10.083765 9.667096 13.976488 10.656417 43 H 6.514974 8.766039 8.664186 13.629604 9.868433 44 H 3.387104 5.126708 4.983877 9.832021 6.088140 45 H 2.560732 3.910926 3.503217 8.069537 4.428074 46 H 2.772585 4.832768 4.217952 8.602425 5.111465 47 H 2.706913 4.529818 4.431853 9.473524 5.616487 48 H 3.444948 5.740076 5.429848 10.267402 6.549847 21 22 23 24 25 21 C 0.000000 22 C 1.387764 0.000000 23 C 2.418517 1.405642 0.000000 24 C 2.792186 2.428777 1.404582 0.000000 25 C 2.418241 2.793770 2.419431 1.388827 0.000000 26 C 8.053993 9.093808 9.049896 7.936562 6.726890 27 C 8.747543 9.654675 9.412451 8.187672 7.104012 28 C 10.133983 11.043165 10.780823 9.537656 8.476831 29 C 10.877172 11.886261 11.752700 10.566152 9.423908 30 C 10.336010 11.444439 11.473438 10.381092 9.150535 31 C 8.972212 10.103368 10.189969 9.146359 7.884439 32 H 7.831608 8.249871 7.938664 7.151824 6.673894 33 H 9.070048 10.014193 10.042602 9.115457 8.073260 34 H 5.148590 6.027407 5.858794 4.727853 3.549475 35 H 6.822361 8.091537 8.418705 7.551064 6.174308 36 H 2.939991 4.264965 5.291539 5.297543 4.297324 37 H 1.084979 2.135801 3.396151 3.876875 3.406215 38 H 2.150592 1.084546 2.158892 3.410342 3.878274 39 H 3.876732 3.410635 2.158087 1.084559 2.150659 40 H 3.399146 3.877273 3.402153 2.146182 1.083521 41 H 8.323182 9.115376 8.740190 7.462636 6.481105 42 H 11.956163 12.954590 12.793666 11.588031 10.467335 43 H 11.048731 12.209724 12.324094 11.279741 10.016494 44 H 7.055871 8.206692 8.515001 7.731365 6.500619 45 H 5.378280 6.471084 6.761220 6.030327 4.843078 46 H 6.473732 7.459067 7.335513 6.169080 4.938926 47 H 6.823398 7.978060 8.128758 7.151537 5.838430 48 H 7.862394 8.963194 8.960067 7.837223 6.555058 26 27 28 29 30 26 C 0.000000 27 C 1.398004 0.000000 28 C 2.413117 1.389584 0.000000 29 C 2.832457 2.435898 1.389671 0.000000 30 C 2.450533 2.795529 2.389648 1.394594 0.000000 31 C 1.398304 2.385162 2.727738 2.398764 1.387518 32 H 5.614904 5.560903 6.381596 7.172009 7.214576 33 H 3.042824 3.472632 3.855356 3.891079 3.500795 34 H 3.210539 3.628371 5.017538 5.901096 5.656631 35 H 2.760901 4.045629 5.002549 5.055161 4.096720 36 H 7.316318 8.353760 9.641749 10.052945 9.215607 37 H 8.357681 9.190119 10.560322 11.188337 10.523527 38 H 10.072035 10.677236 12.066184 12.878670 12.391002 39 H 8.157431 8.224492 9.524247 10.647296 10.603713 40 H 5.907318 6.170183 7.523878 8.521980 8.340304 41 H 2.150453 1.081449 2.148975 3.409427 3.876811 42 H 3.915778 3.409221 2.147433 1.083647 2.170202 43 H 3.415505 3.878815 3.388974 2.170863 1.083973 44 H 2.733284 3.973166 4.902384 4.954138 4.024061 45 H 3.466002 4.491216 5.710691 6.128696 5.423949 46 H 3.343059 3.695346 4.800513 5.512969 5.283894 47 H 4.029727 4.760457 5.691343 6.022819 5.463442 48 H 2.683956 3.213281 3.975346 4.304986 3.920232 31 32 33 34 35 31 C 0.000000 32 H 6.486722 0.000000 33 H 3.047480 4.167455 0.000000 34 H 4.450376 4.855075 4.843438 0.000000 35 H 2.821658 7.141537 4.805589 3.539115 0.000000 36 H 7.849106 8.718041 8.573950 5.297203 5.226332 37 H 9.139969 8.321589 9.275287 5.687887 6.840507 38 H 11.036158 9.016107 10.866166 7.052926 8.963742 39 H 9.443339 7.170357 9.363769 4.998978 8.085056 40 H 7.130022 6.297129 7.466258 2.753825 5.626170 41 H 3.373411 5.185660 4.017669 3.191378 4.534454 42 H 3.394549 7.945426 4.653501 6.953869 6.063923 43 H 2.135921 8.016158 4.052147 6.574130 4.562743 44 H 2.791659 5.177510 2.741939 3.623989 2.605857 45 H 4.101634 4.599554 3.821513 2.525992 3.062945 46 H 4.282195 7.317050 6.162560 2.698327 3.063321 47 H 4.465139 8.551685 6.812289 3.958696 2.528133 48 H 3.114564 7.832252 5.678912 3.791032 2.480937 36 37 38 39 40 36 H 0.000000 37 H 2.320316 0.000000 38 H 4.727776 2.462066 0.000000 39 H 6.311737 4.961370 4.304716 0.000000 40 H 4.766434 4.301863 4.961787 2.477326 0.000000 41 H 8.273495 8.876937 10.160016 7.395487 5.501391 42 H 11.117561 12.271906 13.951382 11.629198 9.546489 43 H 9.708660 11.151325 13.123766 11.556516 9.250007 44 H 6.017510 7.076048 9.016509 8.241190 6.056931 45 H 4.816413 5.494572 7.295549 6.595474 4.526004 46 H 5.846393 6.913012 8.486428 6.390738 4.054479 47 H 5.425879 7.015409 8.911376 7.564098 5.173008 48 H 6.740612 8.147060 9.955425 8.097316 5.711655 41 42 43 44 45 41 H 0.000000 42 H 4.290665 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462026 5.950997 4.498418 0.000000 45 H 4.572289 7.184263 6.067460 1.775064 0.000000 46 H 3.533462 6.475780 6.118114 4.772388 4.395150 47 H 4.927898 6.944859 6.044674 4.953023 4.849465 48 H 3.563746 5.208460 4.622387 4.450621 4.753165 46 47 48 46 H 0.000000 47 H 1.778629 0.000000 48 H 1.773140 1.774394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320831 0.0727608 0.0650993 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8670446436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8084000727 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000559 0.000231 -0.000350 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120180 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002638 0.000002733 -0.000022948 2 9 0.000002286 0.000002268 -0.000002907 3 9 0.000005527 -0.000000319 -0.000003205 4 8 0.000005277 0.000016914 0.000014653 5 7 -0.000011018 0.000026150 0.000002979 6 7 0.000006863 -0.000009663 -0.000015906 7 7 0.000005296 0.000001767 -0.000000890 8 7 -0.000007307 -0.000001241 0.000000287 9 7 0.027138822 -0.015852850 0.024749714 10 6 -0.000001754 -0.000000453 -0.000001835 11 6 -0.000004729 -0.000000093 0.000005227 12 6 -0.000001475 -0.000006708 -0.000006501 13 6 0.000000564 -0.000023653 0.000003295 14 6 -0.000009574 -0.000000371 -0.000005612 15 6 -0.000002013 0.000003948 -0.000003046 16 6 -0.000021947 0.000015045 0.000001606 17 6 0.000025622 -0.000004373 -0.000004330 18 6 -0.000036837 0.000007217 -0.000006714 19 6 -0.026548978 0.015511366 -0.024212462 20 6 0.000076507 -0.000038777 0.000069794 21 6 -0.000063045 0.000036034 -0.000128532 22 6 0.000403015 -0.000164917 -0.000155740 23 6 -0.000764457 0.000445588 -0.000701389 24 6 -0.000074536 -0.000029698 0.000459991 25 6 -0.000115781 0.000072079 -0.000039260 26 6 0.000022087 0.000008107 0.000006021 27 6 -0.000004693 -0.000006276 -0.000003706 28 6 -0.000005172 0.000000925 0.000003012 29 6 0.000003136 0.000002754 0.000000912 30 6 -0.000002177 -0.000003018 -0.000001194 31 6 -0.000000575 0.000000920 0.000001424 32 1 -0.000000517 0.000000954 0.000000778 33 1 -0.000002148 0.000003260 0.000003313 34 1 -0.000013958 -0.000021329 0.000002038 35 1 0.000006672 0.000005913 -0.000003826 36 1 0.000003753 0.000005863 -0.000000641 37 1 -0.000011446 0.000002454 -0.000010726 38 1 -0.000008366 0.000000681 0.000017784 39 1 0.000015252 -0.000004082 -0.000010552 40 1 -0.000011733 0.000003326 -0.000005471 41 1 0.000000970 0.000002217 0.000002127 42 1 -0.000000858 -0.000002235 -0.000001216 43 1 0.000000434 0.000000460 -0.000000060 44 1 -0.000011748 -0.000014245 0.000001654 45 1 0.000015160 0.000006515 0.000003558 46 1 0.000003763 0.000003112 -0.000003956 47 1 0.000004194 -0.000002944 0.000005472 48 1 -0.000005721 -0.000001323 -0.000003016 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138822 RMS 0.004665060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004788 RMS 0.002481825 Search for a local minimum. Step number 188 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312015 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31654 -0.00002 0.00000 -0.00002 -0.00002 3.31652 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58095 -0.00000 0.00000 -0.00000 -0.00000 2.58095 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54678 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57169 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55918 -0.00000 0.00000 -0.00000 -0.00000 2.55918 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50379 0.00000 0.00000 0.00000 0.00000 2.50379 R11 2.57878 -0.00000 0.00000 -0.00000 -0.00000 2.57878 R12 2.49802 0.00000 0.00000 0.00000 0.00000 2.49802 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61739 0.00000 0.00000 0.00000 0.00000 2.61739 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94981 -0.00000 0.00000 -0.00000 -0.00000 2.94980 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97288 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91131 -0.00000 0.00000 -0.00000 -0.00000 2.91131 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78236 0.00005 0.00000 0.00007 0.00007 2.78243 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65637 -0.00012 0.00000 -0.00014 -0.00014 2.65622 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62265 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65385 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86819 -0.00001 0.00000 -0.00001 -0.00001 1.86819 A3 1.91206 -0.00000 0.00000 -0.00000 -0.00000 1.91206 A4 2.10180 0.00000 0.00000 0.00001 0.00001 2.10181 A5 2.26495 -0.00000 0.00000 -0.00000 -0.00000 2.26494 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96722 0.00001 0.00000 0.00002 0.00002 1.96724 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95469 0.00000 0.00000 0.00000 0.00000 1.95469 A16 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90934 A17 1.85677 0.00000 0.00000 0.00000 0.00000 1.85677 A18 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.90112 0.00000 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0.00001 2.09615 A58 2.09967 0.00001 0.00000 0.00001 0.00001 2.09968 A59 2.08737 -0.00002 0.00000 -0.00002 -0.00002 2.08735 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10875 -0.00002 0.00000 -0.00003 -0.00003 2.10872 A64 2.08063 -0.00000 0.00000 -0.00000 -0.00000 2.08063 A65 2.09379 0.00002 0.00000 0.00003 0.00003 2.09382 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13486 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 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-0.00000 -3.10823 D102 0.02103 -0.00000 0.00000 -0.00000 -0.00000 0.02103 D103 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D104 3.12815 -0.00000 0.00000 -0.00000 -0.00000 3.12815 D105 -0.02618 0.00000 0.00000 0.00000 0.00000 -0.02618 D106 3.10563 0.00000 0.00000 0.00001 0.00001 3.10563 D107 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00237 -0.00000 0.00000 -0.00000 -0.00000 0.00237 D111 0.01287 0.00000 0.00000 0.00000 0.00000 0.01287 D112 -3.12681 -0.00000 0.00000 -0.00000 -0.00000 -3.12681 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D115 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D116 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D119 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D120 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D121 3.13357 -0.00000 0.00000 -0.00000 -0.00000 3.13357 D122 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D123 -0.00807 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032639 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.386034D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012727 7.923574 6.658879 2 9 0 -2.050607 10.792584 2.834644 3 9 0 2.376203 9.528346 -0.065136 4 8 0 1.080383 8.396932 4.427518 5 7 0 1.116798 11.147037 5.106345 6 7 0 2.112157 10.852823 5.986511 7 7 0 2.784498 12.455654 4.520919 8 7 0 -0.512346 7.354977 6.481573 9 7 0 3.797221 4.318328 12.037713 10 6 0 3.081706 11.665730 5.593257 11 6 0 1.544195 12.095475 4.239269 12 6 0 -0.120630 10.396292 5.121448 13 6 0 -0.070033 9.166397 4.161540 14 6 0 -1.365327 8.292774 4.345621 15 6 0 -1.340454 7.064096 3.416548 16 6 0 -1.496234 7.844221 5.779067 17 6 0 -2.218247 7.248133 8.039243 18 6 0 -0.891538 7.016912 7.770109 19 6 0 3.001112 4.783559 11.311489 20 6 0 0.107393 6.452833 8.693093 21 6 0 -0.129999 6.387161 10.076958 22 6 0 0.811963 5.839781 10.936722 23 6 0 2.026099 5.348958 10.426655 24 6 0 2.277875 5.419628 9.046863 25 6 0 1.327381 5.965786 8.194027 26 6 0 0.044126 9.657290 2.718824 27 6 0 1.171540 9.351712 1.950727 28 6 0 1.279151 9.838433 0.653627 29 6 0 0.299140 10.633956 0.072332 30 6 0 -0.830504 10.947240 0.827746 31 6 0 -0.934990 10.457289 2.121670 32 1 0 4.035522 11.695369 6.101390 33 1 0 0.925296 12.478903 3.440519 34 1 0 0.968636 8.014079 5.317426 35 1 0 -2.229417 8.913861 4.097560 36 1 0 -2.764499 7.040827 8.947310 37 1 0 -1.050788 6.784892 10.490655 38 1 0 0.621390 5.796370 12.003523 39 1 0 3.215884 5.044367 8.652384 40 1 0 1.520236 6.014583 7.128922 41 1 0 1.961404 8.746424 2.374134 42 1 0 0.425240 10.994949 -0.941607 43 1 0 -1.629577 11.563288 0.431559 44 1 0 -0.947110 11.054394 4.848714 45 1 0 -0.262300 10.057499 6.147978 46 1 0 -0.443742 6.472761 3.611439 47 1 0 -2.221809 6.438805 3.582312 48 1 0 -1.329033 7.377733 2.369942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876645 0.000000 3 F 8.765172 5.440926 0.000000 4 O 4.685786 4.251999 4.810736 0.000000 5 N 5.463886 3.913913 5.563315 2.832880 0.000000 6 N 5.941129 5.221733 6.200515 3.086489 1.360880 7 N 7.662796 5.384011 5.455982 4.402948 2.199187 8 N 2.570339 5.242469 7.478412 2.800286 4.350297 9 N 9.397077 12.681072 13.253020 9.051591 10.092562 10 C 7.230587 5.891771 6.089627 4.006155 2.089734 11 C 6.635119 4.073462 5.080383 3.732262 1.354261 12 C 4.103931 3.018498 5.821353 2.433395 1.447437 13 C 4.054720 2.885796 4.896924 1.409353 2.494826 14 C 2.863808 3.000285 5.914428 2.449297 3.858298 15 C 3.748054 3.839864 5.657578 2.942612 5.056076 16 C 1.755025 4.203547 7.210185 2.961610 4.264867 17 C 1.729978 6.299134 9.591105 5.024466 5.909811 18 C 2.560529 6.321230 8.853050 4.118962 5.309141 19 C 8.226344 11.553578 12.342249 8.008416 9.085610 20 C 4.004529 7.603410 9.555776 4.787626 5.993264 21 C 4.727996 8.691812 10.909178 6.117220 6.994134 22 C 6.104947 9.918076 11.708682 6.998629 7.890069 23 C 6.798128 10.192705 11.299006 6.795158 7.921505 24 C 6.321604 9.284184 9.995987 5.624649 7.048333 25 C 5.002614 7.964406 9.055696 4.489774 6.035187 26 C 5.279598 2.385417 3.633957 2.362618 3.011682 27 C 6.458666 3.638634 2.355019 2.656014 3.630994 28 C 7.625612 4.093230 1.347701 4.044711 4.643867 29 C 7.854759 3.629992 2.357003 4.958050 5.125730 30 C 6.921471 2.353765 3.618490 4.807693 4.705137 31 C 5.596692 1.365780 4.075421 3.691034 3.686987 32 H 8.013428 6.966177 6.743543 4.734382 3.132049 33 H 6.827656 3.473724 4.806302 4.202464 2.141382 34 H 4.202254 4.795845 5.765954 0.975192 3.143554 35 H 2.855626 2.270800 6.238379 3.366136 4.147515 36 H 2.465314 7.207635 10.669524 6.086925 6.832162 37 H 4.452899 8.699181 11.432215 6.625873 7.260684 38 H 6.804191 10.778222 12.753805 8.023057 8.743348 39 H 7.145592 9.727488 9.839018 5.800823 7.363636 40 H 4.940945 7.349901 8.051936 3.628586 5.531334 41 H 6.616502 4.527148 2.594898 2.261576 3.733802 42 H 8.889339 4.520049 2.593335 6.000534 6.089262 43 H 7.344395 2.558529 4.520394 5.773853 5.437781 44 H 4.164794 2.311435 6.125288 3.369011 2.081987 45 H 3.518452 3.836219 6.770856 2.742310 2.043038 46 H 4.241630 4.674002 5.550305 2.586770 5.149649 47 H 3.506473 4.420827 6.632560 3.931044 5.969625 48 H 4.639801 3.521055 4.927831 3.328314 5.260955 6 7 8 9 10 6 N 0.000000 7 N 2.273558 0.000000 8 N 4.400913 6.382026 0.000000 9 N 9.064001 11.124022 7.659263 0.000000 10 C 1.324949 1.364632 5.682333 9.799351 0.000000 11 C 2.218022 1.321896 5.632904 11.241703 2.093301 12 C 2.437641 3.611285 3.354546 10.006295 3.476929 13 C 3.307038 4.369978 2.976480 10.024646 4.269653 14 C 4.619445 5.880591 2.483814 10.080497 5.719225 15 C 5.734081 6.877773 3.188220 10.404780 6.743040 16 C 4.702681 6.416613 1.304189 8.923186 5.966238 17 C 5.996658 8.032704 2.312542 7.794702 7.320349 18 C 5.188219 7.324643 1.385063 6.890521 6.491291 19 C 8.122906 10.247917 6.502667 1.173725 8.948125 20 C 5.541171 7.785100 2.467542 5.418249 6.754984 21 C 6.457644 8.728715 3.742947 4.852597 7.634259 22 C 7.164195 9.424605 4.888555 3.526864 8.224720 23 C 7.072116 9.271354 5.102106 2.606642 8.023568 24 C 6.238015 8.381318 4.255775 3.530788 7.182432 25 C 5.419606 7.598243 2.871750 4.856764 6.506229 26 C 4.047694 4.311384 4.446188 11.376816 4.639298 27 C 4.407454 4.340735 5.229818 11.574820 4.719262 28 C 5.492043 4.906309 6.583462 12.899987 5.566702 29 C 6.189705 5.411610 7.244900 13.974766 6.268002 30 C 5.939783 5.383594 6.706067 13.821059 6.207391 31 C 4.937463 4.856383 5.367655 12.586047 5.444823 32 H 2.102953 2.154294 6.298146 9.471929 1.081130 33 H 3.245743 2.150451 6.129392 12.196503 3.153670 34 H 3.132695 4.864089 1.995736 8.174456 4.227966 35 H 5.116344 6.153282 3.325954 10.976581 6.165868 36 H 6.861444 8.927746 3.354212 7.747178 8.174197 37 H 6.843947 9.083210 4.085053 5.655132 8.055097 38 H 7.999659 10.247656 5.848636 3.503096 9.032942 39 H 6.485619 8.496015 4.893980 3.510775 7.295115 40 H 5.006400 7.063103 2.519347 5.670818 6.060685 41 H 4.184365 4.364007 4.992656 10.787170 4.487780 42 H 7.131950 6.126904 8.320581 14.980330 7.085987 43 H 6.735193 6.083029 7.453909 14.718777 6.989264 44 H 3.270218 3.999484 4.067055 10.934577 4.142394 45 H 2.509314 4.204931 2.734490 9.170975 3.751866 46 H 5.599869 6.858841 3.003444 9.676232 6.582044 47 H 6.636790 7.883309 3.488172 10.593345 7.713100 48 H 6.082567 6.879908 4.192017 11.362405 6.944876 11 12 13 14 15 11 C 0.000000 12 C 2.537145 0.000000 13 C 3.345336 1.560969 0.000000 14 C 4.789276 2.564365 1.573179 0.000000 15 C 5.857717 3.936773 2.566837 1.540598 0.000000 16 C 5.448702 2.972847 2.529545 1.507682 2.492862 17 C 7.217513 4.777492 4.830232 3.932123 4.708895 18 C 6.647663 4.362329 4.279827 3.685026 4.376899 19 C 10.276334 8.919903 8.931012 8.938887 9.294092 20 C 7.330782 5.325365 5.284873 4.945180 5.505618 21 C 8.334650 6.374190 6.536047 6.164870 6.803271 22 C 9.193789 7.446404 7.599169 7.362090 7.917377 23 C 9.166868 7.630809 7.630089 7.559550 7.963477 24 C 8.259430 6.777086 6.589182 6.605268 6.891808 25 C 7.297959 5.582729 5.334568 5.241734 5.581033 26 C 3.241405 2.519101 1.528214 2.548515 3.021347 27 C 3.592288 3.579710 2.542350 3.645897 3.700262 28 C 4.245152 4.715084 3.818035 4.797202 4.710946 29 C 4.587980 5.072106 4.360234 5.149037 5.159065 30 C 4.312322 4.386723 3.855373 4.439332 4.694758 31 C 3.648868 3.108950 2.564298 3.133093 3.654431 32 H 3.135968 4.463349 5.197527 6.620389 7.586711 33 H 1.080765 2.873457 3.533164 4.856938 5.869781 34 H 4.260455 2.626755 1.934616 2.543514 3.138105 35 H 4.937904 2.773613 2.175043 1.092674 2.162328 36 H 8.141250 5.734667 5.889124 4.969969 5.711197 37 H 8.603259 6.537262 6.833092 6.335147 7.085538 38 H 10.040615 8.311007 8.563401 8.295935 8.898994 39 H 8.484589 7.227928 6.925031 7.077277 7.228658 40 H 6.732601 5.091342 4.611750 4.611225 4.802785 41 H 3.856025 3.821604 2.738235 3.893545 3.849561 42 H 5.413381 6.116944 5.443438 6.201828 6.128850 43 H 4.985449 5.062989 4.700003 5.107443 5.407077 44 H 2.768008 1.091123 2.192261 2.838055 4.257734 45 H 3.325649 1.090236 2.185627 2.753074 4.193279 46 H 5.996747 4.216470 2.774517 2.168130 1.091673 47 H 6.827320 4.737678 3.522131 2.180230 1.093276 48 H 5.831545 4.259427 2.827407 2.177596 1.092650 16 17 18 19 20 16 C 0.000000 17 C 2.446429 0.000000 18 C 2.239273 1.373336 0.000000 19 C 7.758961 6.635016 5.716815 0.000000 20 C 3.605430 2.543349 1.472396 4.244536 0.000000 21 C 4.739355 3.042094 2.509598 3.728199 1.405613 22 C 5.995578 4.422783 3.783516 2.459356 2.430251 23 C 6.342967 5.226956 4.283914 1.432920 2.811620 24 C 5.549868 4.957201 3.771816 2.460933 2.429744 25 C 4.163334 3.773572 2.491621 3.730631 1.405223 26 C 3.876212 6.263324 5.776032 10.311689 6.779708 27 C 4.903646 7.279130 6.600969 10.575407 7.415890 28 C 6.160340 8.572559 7.957210 11.920862 8.801610 29 C 6.600971 9.015138 8.588160 12.955557 9.583115 30 C 5.881114 8.222828 7.977944 12.750730 9.107306 31 C 4.529865 6.852963 6.613845 11.495081 7.765683 32 H 6.748004 7.914721 6.996320 8.717124 7.044948 33 H 5.728255 7.641406 7.202748 11.201764 8.035672 34 H 2.513474 4.260421 3.235776 7.106055 3.817638 35 H 2.123477 4.279210 4.344646 9.821335 5.712816 36 H 3.505951 1.079793 2.212319 6.627736 2.942470 37 H 4.849707 2.754446 2.735062 4.593147 2.163995 38 H 6.886354 5.087894 4.658376 2.677270 3.413807 39 H 6.188634 5.895957 4.641149 2.680483 3.412938 40 H 3.777403 4.040617 2.689320 4.604594 2.152864 41 H 4.935869 7.197765 6.344055 9.831664 6.973318 42 H 7.667244 10.083766 9.667093 13.976940 10.656421 43 H 6.514990 8.766068 8.664211 13.630147 9.868473 44 H 3.387080 5.126684 4.983863 9.832563 6.088152 45 H 2.560720 3.910901 3.503201 8.070078 4.428081 46 H 2.772590 4.832754 4.217956 8.602976 5.111493 47 H 2.706914 4.529818 4.431870 9.474119 5.616535 48 H 3.444954 5.740076 5.429862 10.267968 6.549886 21 22 23 24 25 21 C 0.000000 22 C 1.387844 0.000000 23 C 2.418452 1.405419 0.000000 24 C 2.791966 2.428373 1.404354 0.000000 25 C 2.418045 2.793548 2.419362 1.388905 0.000000 26 C 8.053955 9.093778 9.049895 7.936718 6.726945 27 C 8.747468 9.654588 9.412421 8.187821 7.104054 28 C 10.133911 11.043076 10.780788 9.537804 8.476872 29 C 10.877130 11.886213 11.752684 10.566306 9.423960 30 C 10.336002 11.444440 11.473447 10.381252 9.150598 31 C 8.972210 10.103384 10.189988 9.146520 7.884506 32 H 7.831588 8.249828 7.938679 7.151927 6.673924 33 H 9.070022 10.014182 10.042608 9.115587 8.073302 34 H 5.148496 6.027321 5.858781 4.728000 3.549512 35 H 6.822387 8.091606 8.418752 7.551222 6.174383 36 H 2.940063 4.265132 5.291570 5.297521 4.297282 37 H 1.084983 2.135896 3.396062 3.876658 3.406042 38 H 2.150645 1.084559 2.158680 3.409944 3.878065 39 H 3.876524 3.410238 2.157870 1.084572 2.150709 40 H 3.398972 3.877054 3.402058 2.146272 1.083524 41 H 8.323075 9.115245 8.740140 7.462777 6.481133 42 H 11.956119 12.954536 12.793645 11.588184 10.467385 43 H 11.048744 12.209754 12.324115 11.279902 10.016563 44 H 7.055868 8.206727 8.515010 7.731466 6.500643 45 H 5.378268 6.471109 6.761228 6.030412 4.843089 46 H 6.473693 7.459037 7.335545 6.169289 4.939030 47 H 6.823398 7.978091 8.128807 7.151726 5.838528 48 H 7.862380 8.963196 8.960104 7.837425 6.555158 26 27 28 29 30 26 C 0.000000 27 C 1.398004 0.000000 28 C 2.413118 1.389585 0.000000 29 C 2.832460 2.435898 1.389670 0.000000 30 C 2.450535 2.795527 2.389647 1.394594 0.000000 31 C 1.398306 2.385161 2.727738 2.398765 1.387519 32 H 5.614870 5.560856 6.381530 7.171938 7.214515 33 H 3.042829 3.472670 3.855394 3.891091 3.500772 34 H 3.210544 3.628374 5.017540 5.901101 5.656638 35 H 2.760906 4.045630 5.002556 5.055174 4.096739 36 H 7.316303 8.353728 9.641726 10.052944 9.215623 37 H 8.357683 9.190087 10.560296 11.188345 10.523567 38 H 10.072019 10.677164 12.066113 12.878641 12.391023 39 H 8.157588 8.224644 9.524396 10.647450 10.603873 40 H 5.907383 6.170229 7.523922 8.522039 8.340377 41 H 2.150451 1.081449 2.148976 3.409427 3.876809 42 H 3.915780 3.409221 2.147432 1.083647 2.170203 43 H 3.415507 3.878814 3.388972 2.170863 1.083973 44 H 2.733291 3.973177 4.902403 4.954163 4.024085 45 H 3.466001 4.491208 5.710688 6.128702 5.423962 46 H 3.343052 3.695330 4.800496 5.512957 5.283889 47 H 4.029729 4.760454 5.691344 6.022826 5.463456 48 H 2.683964 3.213286 3.975350 4.304991 3.920239 31 32 33 34 35 31 C 0.000000 32 H 6.486679 0.000000 33 H 3.047450 4.167453 0.000000 34 H 4.450385 4.855129 4.843481 0.000000 35 H 2.821676 7.141539 4.805564 3.539100 0.000000 36 H 7.849119 8.718044 8.573914 5.297129 5.226341 37 H 9.140012 8.321597 9.275295 5.687818 6.840566 38 H 11.036191 9.016077 10.866170 7.052851 8.963822 39 H 9.443501 7.170439 9.363902 4.999126 8.085216 40 H 7.130101 6.297126 7.466304 2.753864 5.626266 41 H 3.373410 5.185622 4.017722 3.191376 4.534447 42 H 3.394550 7.945347 4.653515 6.953874 6.063938 43 H 2.135921 8.016095 4.052107 6.574138 4.562766 44 H 2.791675 5.177515 2.741923 3.623988 2.605845 45 H 4.101646 4.599572 3.821507 2.525981 3.062952 46 H 4.282195 7.317055 6.162566 2.698308 3.063318 47 H 4.465153 8.551690 6.812280 3.958668 2.528130 48 H 3.114575 7.832250 5.678915 3.791027 2.480936 36 37 38 39 40 36 H 0.000000 37 H 2.320393 0.000000 38 H 4.727934 2.462138 0.000000 39 H 6.311721 4.961165 4.304305 0.000000 40 H 4.766410 4.301720 4.961580 2.477393 0.000000 41 H 8.273443 8.876870 10.159901 7.395632 5.501417 42 H 11.117563 12.271914 13.951348 11.629350 9.546544 43 H 9.708693 11.151389 13.123816 11.556677 9.250087 44 H 6.017484 7.076079 9.016557 8.241289 6.056966 45 H 4.816385 5.494590 7.295583 6.595552 4.526019 46 H 5.846377 6.912998 8.486406 6.390955 4.054605 47 H 5.425877 7.015431 8.911413 7.564297 5.173133 48 H 6.740611 8.147077 9.955438 8.097527 5.711778 41 42 43 44 45 41 H 0.000000 42 H 4.290665 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.462031 5.951025 4.498444 0.000000 45 H 4.572272 7.184271 6.067478 1.775064 0.000000 46 H 3.533439 6.475766 6.118113 4.772378 4.395144 47 H 4.927887 6.944866 6.044693 4.953009 4.849460 48 H 3.563749 5.208463 4.622394 4.450620 4.753170 46 47 48 46 H 0.000000 47 H 1.778629 0.000000 48 H 1.773141 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319416 0.0727083 0.0650484 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9948498636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9362194590 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000514 -0.000243 0.000371 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157178 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001028 -0.000012724 0.000009565 2 9 -0.000000506 0.000000310 0.000002191 3 9 -0.000001994 0.000001369 0.000002546 4 8 0.000000489 0.000007198 0.000027606 5 7 -0.000017445 0.000023051 0.000002111 6 7 0.000008167 -0.000014098 -0.000011190 7 7 -0.000002989 -0.000002391 -0.000001208 8 7 0.000000701 -0.000012207 -0.000005093 9 7 -0.015868702 0.009271625 -0.014472968 10 6 0.000000812 -0.000001136 0.000000560 11 6 -0.000001401 0.000005907 0.000000936 12 6 0.000004710 -0.000002308 -0.000008316 13 6 0.000005237 -0.000014421 0.000001042 14 6 -0.000010488 0.000003579 -0.000008601 15 6 -0.000003656 -0.000001718 -0.000000334 16 6 0.000009548 0.000005942 0.000003141 17 6 -0.000012955 0.000007650 0.000003226 18 6 0.000021622 -0.000007298 0.000003094 19 6 0.015523599 -0.009069680 0.014159972 20 6 -0.000043978 0.000025568 -0.000040728 21 6 0.000029426 -0.000037874 0.000072227 22 6 -0.000235779 0.000098322 0.000091388 23 6 0.000446259 -0.000262182 0.000410245 24 6 0.000042781 0.000015797 -0.000268833 25 6 0.000077329 -0.000019581 0.000026092 26 6 0.000018892 0.000007490 0.000002891 27 6 -0.000003205 -0.000008149 -0.000002315 28 6 0.000003065 -0.000001051 -0.000001861 29 6 0.000001421 0.000003250 0.000001548 30 6 -0.000001212 -0.000003354 -0.000001554 31 6 0.000001907 0.000000639 -0.000000422 32 1 -0.000000839 0.000000886 0.000000824 33 1 -0.000001990 0.000003839 0.000003022 34 1 -0.000005564 -0.000011442 -0.000012958 35 1 0.000006003 0.000007348 -0.000003502 36 1 -0.000000594 0.000006897 0.000003333 37 1 0.000003727 -0.000007600 0.000006009 38 1 0.000004074 -0.000000635 -0.000010439 39 1 -0.000008612 0.000003440 0.000006596 40 1 0.000006206 -0.000004806 0.000003242 41 1 0.000001825 0.000002542 0.000000559 42 1 -0.000000865 -0.000002261 -0.000000797 43 1 0.000000620 0.000000380 0.000000105 44 1 -0.000012446 -0.000014583 0.000001182 45 1 0.000016210 0.000009195 0.000005805 46 1 0.000003798 0.000003354 -0.000004935 47 1 0.000003808 -0.000004427 0.000003672 48 1 -0.000005987 0.000000348 0.000001320 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868702 RMS 0.002727943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393200 RMS 0.001451277 Search for a local minimum. Step number 189 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312002 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 0.00001 0.00000 0.00002 0.00002 3.31654 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58095 0.00000 0.00000 0.00000 0.00000 2.58095 R4 2.54678 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84283 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57169 R8 2.55918 0.00000 0.00000 0.00000 0.00000 2.55919 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50379 R11 2.57878 0.00000 0.00000 0.00000 0.00000 2.57878 R12 2.49802 -0.00000 0.00000 -0.00000 -0.00000 2.49802 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61739 -0.00000 0.00000 -0.00000 -0.00000 2.61739 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94980 0.00000 0.00000 0.00000 0.00000 2.94980 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97288 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91131 0.00000 0.00000 0.00000 0.00000 2.91131 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78243 -0.00003 0.00000 -0.00007 -0.00007 2.78236 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65622 0.00007 0.00000 0.00015 0.00015 2.65637 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62265 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65385 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86819 0.00000 0.00000 0.00000 0.00000 1.86819 A3 1.91206 0.00000 0.00000 0.00000 0.00000 1.91206 A4 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A5 2.26494 0.00000 0.00000 0.00000 0.00000 2.26494 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78653 A8 1.96724 -0.00001 0.00000 -0.00001 -0.00001 1.96722 A9 2.01419 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95469 0.00000 0.00000 0.00000 0.00000 1.95470 A16 1.90934 -0.00000 0.00000 -0.00000 -0.00000 1.90934 A17 1.85677 -0.00000 0.00000 -0.00000 -0.00000 1.85677 A18 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.90112 0.00000 0.00000 0.00000 0.00000 1.90112 A21 1.91833 -0.00000 0.00000 -0.00000 -0.00000 1.91833 A22 1.92497 0.00000 0.00000 0.00001 0.00001 1.92497 A23 1.86770 0.00000 0.00000 0.00000 0.00000 1.86771 A24 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A25 1.90696 0.00000 0.00000 0.00000 0.00000 1.90697 A26 1.92874 -0.00000 0.00000 -0.00001 -0.00001 1.92874 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92619 0.00000 0.00000 0.00001 0.00001 1.92620 A29 1.88483 -0.00000 0.00000 -0.00000 -0.00000 1.88483 A30 1.91505 -0.00000 0.00000 -0.00001 -0.00001 1.91504 A31 1.90624 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98101 0.00000 0.00000 0.00000 0.00000 1.98101 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16306 A42 1.93159 -0.00001 0.00000 -0.00002 -0.00002 1.93158 A43 2.11023 0.00000 0.00000 0.00000 0.00000 2.11023 A44 2.24106 0.00001 0.00000 0.00001 0.00001 2.24107 A45 1.98854 0.00001 0.00000 0.00002 0.00002 1.98856 A46 2.08397 -0.00000 0.00000 -0.00001 -0.00001 2.08396 A47 2.21063 -0.00000 0.00000 -0.00001 -0.00001 2.21062 A48 2.11821 -0.00002 0.00000 -0.00004 -0.00004 2.11816 A49 2.09343 -0.00002 0.00000 -0.00005 -0.00005 2.09338 A50 2.07155 0.00004 0.00000 0.00009 0.00009 2.07164 A51 2.11030 0.00001 0.00000 0.00003 0.00003 2.11033 A52 2.09624 0.00000 0.00000 0.00000 0.00000 2.09625 A53 2.07645 -0.00002 0.00000 -0.00003 -0.00003 2.07642 A54 2.09354 -0.00004 0.00000 -0.00009 -0.00009 2.09345 A55 2.10120 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09968 -0.00000 0.00000 -0.00001 -0.00001 2.09967 A59 2.08735 0.00001 0.00000 0.00002 0.00002 2.08737 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09476 A61 2.08863 0.00002 0.00000 0.00004 0.00004 2.08867 A62 2.09970 0.00002 0.00000 0.00005 0.00005 2.09975 A63 2.10872 0.00001 0.00000 0.00003 0.00003 2.10875 A64 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 A65 2.09382 -0.00001 0.00000 -0.00003 -0.00003 2.09379 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13486 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13965 A85 3.14454 0.00000 0.00000 0.00001 0.00001 3.14455 D1 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D2 3.13296 -0.00000 0.00000 -0.00001 -0.00001 3.13296 D3 0.00753 -0.00000 0.00000 -0.00000 -0.00000 0.00753 D4 -3.10944 -0.00000 0.00000 -0.00001 -0.00001 -3.10945 D5 1.16440 0.00001 0.00000 0.00002 0.00002 1.16442 D6 -0.95118 0.00001 0.00000 0.00002 0.00002 -0.95116 D7 -3.04992 0.00001 0.00000 0.00002 0.00002 -3.04990 D8 0.01096 0.00000 0.00000 0.00000 0.00000 0.01096 D9 3.06160 -0.00000 0.00000 -0.00001 -0.00001 3.06159 D10 -0.01334 -0.00000 0.00000 -0.00000 -0.00000 -0.01334 D11 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D12 -3.05285 0.00001 0.00000 0.00001 0.00001 -3.05284 D13 0.08905 0.00001 0.00000 0.00001 0.00001 0.08906 D14 -1.58832 0.00001 0.00000 0.00003 0.00003 -1.58828 D15 2.55611 0.00002 0.00000 0.00003 0.00003 2.55614 D16 0.50511 0.00002 0.00000 0.00003 0.00003 0.50515 D17 1.44169 0.00001 0.00000 0.00002 0.00002 1.44170 D18 -0.69707 0.00001 0.00000 0.00002 0.00002 -0.69705 D19 -2.74807 0.00001 0.00000 0.00002 0.00002 -2.74805 D20 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00552 D21 3.12873 -0.00000 0.00000 -0.00000 -0.00000 3.12872 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D24 0.00915 0.00000 0.00000 0.00000 0.00000 0.00915 D25 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13277 D26 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D27 -3.14009 0.00000 0.00000 0.00001 0.00001 -3.14008 D28 0.01296 0.00000 0.00000 0.00000 0.00000 0.01296 D29 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 D30 0.90243 0.00001 0.00000 0.00003 0.00003 0.90246 D31 3.02306 0.00002 0.00000 0.00004 0.00004 3.02310 D32 -1.14208 0.00001 0.00000 0.00003 0.00003 -1.14205 D33 3.03273 0.00001 0.00000 0.00003 0.00003 3.03276 D34 -1.12982 0.00002 0.00000 0.00004 0.00004 -1.12978 D35 0.98822 0.00001 0.00000 0.00003 0.00003 0.98825 D36 -1.15603 0.00001 0.00000 0.00003 0.00003 -1.15600 D37 0.96460 0.00002 0.00000 0.00004 0.00004 0.96464 D38 3.08264 0.00001 0.00000 0.00003 0.00003 3.08267 D39 -1.01844 0.00000 0.00000 0.00000 0.00000 -1.01844 D40 1.10916 -0.00000 0.00000 -0.00000 -0.00000 1.10916 D41 -3.10797 0.00000 0.00000 0.00000 0.00000 -3.10797 D42 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13510 D43 -1.00749 -0.00000 0.00000 -0.00000 -0.00000 -1.00750 D44 1.05857 -0.00000 0.00000 -0.00000 -0.00000 1.05857 D45 1.04317 0.00000 0.00000 0.00000 0.00000 1.04317 D46 -3.11241 -0.00000 0.00000 -0.00000 -0.00000 -3.11242 D47 -1.04635 0.00000 0.00000 0.00000 0.00000 -1.04635 D48 -0.03497 0.00000 0.00000 0.00001 0.00001 -0.03496 D49 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D50 2.04126 0.00000 0.00000 0.00001 0.00001 2.04127 D51 -1.06401 0.00000 0.00000 0.00000 0.00000 -1.06401 D52 -2.13130 0.00000 0.00000 0.00001 0.00001 -2.13129 D53 1.04662 -0.00000 0.00000 -0.00000 -0.00000 1.04662 D54 0.99843 -0.00000 0.00000 -0.00001 -0.00001 0.99842 D55 3.09737 -0.00000 0.00000 -0.00000 -0.00000 3.09737 D56 -1.08894 -0.00000 0.00000 -0.00000 -0.00000 -1.08894 D57 -1.13565 -0.00001 0.00000 -0.00001 -0.00001 -1.13567 D58 0.96329 -0.00001 0.00000 -0.00001 -0.00001 0.96328 D59 3.06017 -0.00001 0.00000 -0.00001 -0.00001 3.06015 D60 3.07514 -0.00000 0.00000 -0.00001 -0.00001 3.07513 D61 -1.10910 -0.00000 0.00000 -0.00001 -0.00001 -1.10911 D62 0.98777 -0.00000 0.00000 -0.00001 -0.00001 0.98777 D63 2.35443 0.00001 0.00000 0.00001 0.00001 2.35444 D64 -0.79620 0.00000 0.00000 0.00000 0.00000 -0.79620 D65 -1.78764 0.00001 0.00000 0.00001 0.00001 -1.78763 D66 1.34491 0.00000 0.00000 0.00000 0.00000 1.34492 D67 0.29314 0.00001 0.00000 0.00001 0.00001 0.29315 D68 -2.85749 0.00000 0.00000 0.00000 0.00000 -2.85749 D69 -0.01301 0.00000 0.00000 0.00000 0.00000 -0.01301 D70 3.13994 0.00000 0.00000 0.00000 0.00000 3.13995 D71 3.10162 0.00000 0.00000 0.00001 0.00001 3.10163 D72 -0.02861 0.00000 0.00000 0.00001 0.00001 -0.02860 D73 2.87715 0.00002 0.00000 0.00004 0.00004 2.87719 D74 -0.26499 0.00002 0.00000 0.00004 0.00004 -0.26496 D75 -0.27636 0.00002 0.00000 0.00004 0.00004 -0.27633 D76 2.86468 0.00002 0.00000 0.00004 0.00004 2.86471 D77 3.12881 0.00000 0.00000 0.00000 0.00000 3.12882 D78 -0.03409 0.00000 0.00000 0.00000 0.00000 -0.03409 D79 -0.01223 0.00000 0.00000 0.00000 0.00000 -0.01223 D80 3.10805 0.00000 0.00000 0.00000 0.00000 3.10805 D81 -3.13203 0.00000 0.00000 0.00000 0.00000 -3.13203 D82 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D83 0.00902 -0.00000 0.00000 -0.00000 -0.00000 0.00902 D84 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D85 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D86 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D87 -3.11398 -0.00000 0.00000 -0.00001 -0.00001 -3.11398 D88 0.01752 -0.00000 0.00000 -0.00000 -0.00000 0.01752 D89 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D90 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D91 0.00965 -0.00000 0.00000 -0.00000 -0.00000 0.00965 D92 -3.12905 -0.00000 0.00000 -0.00000 -0.00000 -3.12905 D93 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D94 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D95 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D96 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D99 3.13944 -0.00000 0.00000 -0.00000 -0.00000 3.13944 D100 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D101 -3.10823 -0.00000 0.00000 -0.00001 -0.00001 -3.10824 D102 0.02103 -0.00000 0.00000 -0.00001 -0.00001 0.02102 D103 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D104 3.12815 -0.00000 0.00000 -0.00000 -0.00000 3.12815 D105 -0.02618 0.00000 0.00000 0.00001 0.00001 -0.02617 D106 3.10563 0.00000 0.00000 0.00001 0.00001 3.10564 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00237 -0.00000 0.00000 -0.00000 -0.00000 0.00237 D111 0.01287 0.00000 0.00000 0.00000 0.00000 0.01287 D112 -3.12681 -0.00000 0.00000 -0.00000 -0.00000 -3.12681 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D115 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D116 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D119 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D120 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D121 3.13357 0.00000 0.00000 0.00000 0.00000 3.13357 D122 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D123 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032678 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.637383D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012182 7.923125 6.659496 2 9 0 -2.050508 10.792217 2.835252 3 9 0 2.376096 9.528242 -0.064954 4 8 0 1.080765 8.396760 4.427830 5 7 0 1.117047 11.146886 5.106634 6 7 0 2.112536 10.852723 5.986671 7 7 0 2.784576 12.455638 4.521035 8 7 0 -0.511773 7.354683 6.482016 9 7 0 3.779929 4.328941 12.021114 10 6 0 3.081976 11.665710 5.593318 11 6 0 1.544266 12.095377 4.239526 12 6 0 -0.120315 10.396041 5.121866 13 6 0 -0.069722 9.166153 4.161950 14 6 0 -1.364954 8.292451 4.346133 15 6 0 -1.340085 7.063778 3.417053 16 6 0 -1.495730 7.843876 5.779585 17 6 0 -2.217594 7.247721 8.039798 18 6 0 -0.890880 7.016585 7.770566 19 6 0 3.001704 4.783652 11.311309 20 6 0 0.108116 6.452566 8.693462 21 6 0 -0.129276 6.386842 10.077402 22 6 0 0.812655 5.839556 10.937132 23 6 0 2.026995 5.348779 10.426894 24 6 0 2.278755 5.419528 9.046873 25 6 0 1.328166 5.965630 8.194232 26 6 0 0.044282 9.657052 2.719225 27 6 0 1.171642 9.351539 1.951022 28 6 0 1.279098 9.838264 0.653911 29 6 0 0.298981 10.633726 0.072709 30 6 0 -0.830609 10.946944 0.828230 31 6 0 -0.934939 10.456990 2.122165 32 1 0 4.035852 11.695409 6.101334 33 1 0 0.925242 12.478781 3.440862 34 1 0 0.969113 8.013883 5.317731 35 1 0 -2.229097 8.913494 4.098143 36 1 0 -2.763779 7.040380 8.947899 37 1 0 -1.050090 6.784486 10.491116 38 1 0 0.622111 5.796099 12.003924 39 1 0 3.216757 5.044371 8.652312 40 1 0 1.520924 6.014503 7.129116 41 1 0 1.961583 8.746301 2.374354 42 1 0 0.424961 10.994723 -0.941244 43 1 0 -1.629757 11.562942 0.432119 44 1 0 -0.946877 11.054077 4.849222 45 1 0 -0.261846 10.057235 6.148412 46 1 0 -0.443320 6.472497 3.611864 47 1 0 -2.221387 6.438430 3.582887 48 1 0 -1.328772 7.377423 2.370449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876613 0.000000 3 F 8.765168 5.440923 0.000000 4 O 4.685817 4.251987 4.810742 0.000000 5 N 5.463931 3.913869 5.563320 2.832894 0.000000 6 N 5.941209 5.221690 6.200474 3.086469 1.360881 7 N 7.662838 5.383945 5.455987 4.402971 2.199184 8 N 2.570345 5.242446 7.478433 2.800318 4.350349 9 N 9.370052 12.654960 13.231649 9.027215 10.069030 10 C 7.230660 5.891715 6.089588 4.006151 2.089734 11 C 6.635146 4.073403 5.080420 3.732300 1.354263 12 C 4.103964 3.018478 5.821361 2.433394 1.447433 13 C 4.054741 2.885780 4.896923 1.409354 2.494825 14 C 2.863811 3.000262 5.914416 2.449305 3.858301 15 C 3.748043 3.839850 5.657557 2.942622 5.056081 16 C 1.755036 4.203521 7.210184 2.961630 4.264897 17 C 1.729963 6.299100 9.591129 5.024517 5.909887 18 C 2.560510 6.321191 8.853075 4.118999 5.309208 19 C 8.225721 11.552976 12.341875 8.007924 9.085190 20 C 4.004475 7.603345 9.555803 4.787646 5.993324 21 C 4.727938 8.691790 10.909293 6.117323 6.994276 22 C 6.104818 9.918015 11.708828 6.998728 7.890192 23 C 6.798077 10.192649 11.299056 6.795169 7.921568 24 C 6.321517 9.283994 9.995819 5.624468 7.048240 25 C 5.002582 7.964299 9.055635 4.489698 6.035169 26 C 5.279603 2.385415 3.633951 2.362619 3.011669 27 C 6.458675 3.638634 2.355014 2.656020 3.630997 28 C 7.625608 4.093232 1.347697 4.044717 4.643866 29 C 7.854739 3.629995 2.357001 4.958053 5.125716 30 C 6.921445 2.353769 3.618487 4.807692 4.705111 31 C 5.596676 1.365783 4.075417 3.691030 3.686957 32 H 8.013516 6.966120 6.743479 4.734368 3.132049 33 H 6.827658 3.473665 4.806392 4.202522 2.141384 34 H 4.202295 4.795827 5.765950 0.975185 3.143590 35 H 2.855623 2.270768 6.238357 3.366140 4.147503 36 H 2.465306 7.207600 10.669550 6.086979 6.832241 37 H 4.452821 8.699138 11.432303 6.625965 7.260831 38 H 6.804060 10.778156 12.753947 8.023154 8.743484 39 H 7.145504 9.727282 9.838828 5.800623 7.363513 40 H 4.940894 7.349758 8.051852 3.628475 5.531267 41 H 6.616524 4.527148 2.594895 2.261588 3.733819 42 H 8.889315 4.520053 2.593334 6.000537 6.089250 43 H 7.344359 2.558534 4.520392 5.773851 5.437750 44 H 4.164785 2.311417 6.125312 3.369012 2.081984 45 H 3.518519 3.836214 6.770856 2.742296 2.043034 46 H 4.241631 4.673987 5.550286 2.586778 5.149660 47 H 3.506451 4.420816 6.632536 3.931055 5.969631 48 H 4.639783 3.521045 4.927805 3.328323 5.260949 6 7 8 9 10 6 N 0.000000 7 N 2.273558 0.000000 8 N 4.400982 6.382093 0.000000 9 N 9.041816 11.103384 7.632524 0.000000 10 C 1.324949 1.364634 5.682409 9.779156 0.000000 11 C 2.218026 1.321893 5.632960 11.219129 2.093303 12 C 2.437636 3.611278 3.354565 9.981044 3.476923 13 C 3.307019 4.369974 2.976498 9.999245 4.269637 14 C 4.619447 5.880588 2.483813 10.054083 5.719225 15 C 5.734076 6.877773 3.188217 10.379005 6.743036 16 C 4.702726 6.416644 1.304182 8.896293 5.966281 17 C 5.996781 8.032795 2.312563 7.767911 7.320473 18 C 5.188327 7.324734 1.385061 6.863458 6.491407 19 C 8.122562 10.247651 6.502060 1.147266 8.947882 20 C 5.541281 7.785209 2.467503 5.391221 6.755118 21 C 6.457855 8.728920 3.742970 4.826475 7.634501 22 C 7.164397 9.424825 4.888535 3.501670 8.224977 23 C 7.072220 9.271492 5.102064 2.579609 8.023719 24 C 6.237953 8.381284 4.255626 3.505570 7.182409 25 C 5.419616 7.598271 2.871677 4.830623 6.506268 26 C 4.047655 4.311359 4.446201 11.352048 4.639257 27 C 4.407414 4.340732 5.229840 11.551468 4.719225 28 C 5.492002 4.906298 6.583480 12.877116 5.566657 29 C 6.189661 5.411576 7.244907 13.951047 6.267949 30 C 5.939738 5.383542 6.706063 13.796219 6.207334 31 C 4.937420 4.856332 5.367651 12.560739 5.444769 32 H 2.102953 2.154295 6.298230 9.453790 1.081130 33 H 3.245748 2.150449 6.129438 12.173326 3.153673 34 H 3.132715 4.864136 1.995778 8.149529 4.227999 35 H 5.116340 6.153255 3.325951 10.949886 6.165853 36 H 6.861580 8.927844 3.354236 7.721183 8.174334 37 H 6.844178 9.083419 4.085069 5.630247 8.055355 38 H 7.999884 10.247895 5.848619 3.482048 9.033224 39 H 6.485514 8.495948 4.893839 3.489675 7.295050 40 H 5.006351 7.063082 2.519261 5.645872 6.060668 41 H 4.184332 4.364028 4.992692 10.764731 4.487757 42 H 7.131907 6.126871 8.320586 14.956978 7.085934 43 H 6.735149 6.082966 7.453898 14.693546 6.989203 44 H 3.270221 3.999478 4.067044 10.908996 4.142394 45 H 2.509313 4.204923 2.734509 9.145378 3.751862 46 H 5.599865 6.858854 3.003450 9.651226 6.582046 47 H 6.636795 7.883310 3.488158 10.567375 7.713102 48 H 6.082547 6.879892 4.192015 11.336993 6.944853 11 12 13 14 15 11 C 0.000000 12 C 2.537144 0.000000 13 C 3.345345 1.560969 0.000000 14 C 4.789277 2.564367 1.573182 0.000000 15 C 5.857724 3.936776 2.566841 1.540599 0.000000 16 C 5.448727 2.972862 2.529557 1.507683 2.492857 17 C 7.217578 4.777533 4.830262 3.932126 4.708888 18 C 6.647730 4.362351 4.279843 3.685014 4.376881 19 C 10.275971 8.919368 8.930471 8.938292 9.293513 20 C 7.330853 5.325362 5.284864 4.945138 5.505575 21 C 8.334802 6.374253 6.536107 6.164877 6.803275 22 C 9.193938 7.446429 7.599206 7.362061 7.917360 23 C 9.166960 7.630801 7.630078 7.559510 7.963437 24 C 8.259360 6.776939 6.589007 6.605093 6.891620 25 C 7.297959 5.582659 5.334486 5.241647 5.580944 26 C 3.241404 2.519104 1.528213 2.548511 3.021342 27 C 3.592318 3.579719 2.542352 3.645893 3.700252 28 C 4.245175 4.715092 3.818034 4.797191 4.710928 29 C 4.587976 5.072110 4.360230 5.149019 5.159041 30 C 4.312292 4.386721 3.855366 4.439312 4.694736 31 C 3.648834 3.108944 2.564290 3.133077 3.654418 32 H 3.135969 4.463343 5.197507 6.620389 7.586703 33 H 1.080765 2.873459 3.533189 4.856940 5.869798 34 H 4.260507 2.626765 1.934615 2.543516 3.138100 35 H 4.937879 2.773612 2.175043 1.092674 2.162331 36 H 8.141316 5.734710 5.889156 4.969975 5.711192 37 H 8.603408 6.537328 6.833140 6.335134 7.085511 38 H 10.040775 8.311040 8.563437 8.295901 8.898965 39 H 8.484492 7.227757 6.924838 7.077096 7.228468 40 H 6.732556 5.091227 4.611629 4.611110 4.802682 41 H 3.856077 3.821618 2.738242 3.893550 3.849560 42 H 5.413378 6.116948 5.443434 6.201808 6.128823 43 H 4.985405 5.062984 4.699995 5.107420 5.407053 44 H 2.768002 1.091124 2.192260 2.838039 4.257723 45 H 3.325645 1.090237 2.185628 2.753092 4.193293 46 H 5.996769 4.216472 2.774518 2.168131 1.091673 47 H 6.827325 4.737684 3.522136 2.180233 1.093277 48 H 5.831543 4.259427 2.827408 2.177593 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446436 0.000000 18 C 2.239254 1.373346 0.000000 19 C 7.758341 6.634417 5.716211 0.000000 20 C 3.605378 2.543320 1.472362 4.243966 0.000000 21 C 4.739344 3.042042 2.509604 3.727704 1.405690 22 C 5.995518 4.422655 3.783460 2.459041 2.430269 23 C 6.342917 5.226925 4.283883 1.432346 2.811624 24 C 5.549718 4.957181 3.771755 2.460623 2.429761 25 C 4.163258 3.773595 2.491620 3.730143 1.405297 26 C 3.876216 6.263342 5.776040 10.311173 6.779699 27 C 4.903653 7.279159 6.600993 10.574956 7.415904 28 C 6.160340 8.572578 7.957227 11.920428 8.801621 29 C 6.600961 9.015137 8.588160 12.955085 9.583106 30 C 5.881099 8.222814 7.977931 12.750205 9.107278 31 C 4.529853 6.852954 6.613831 11.494533 7.765650 32 H 6.748053 7.914869 6.996457 8.716977 7.045115 33 H 5.728270 7.641440 7.202792 11.201368 8.035719 34 H 2.513496 4.260487 3.235827 7.105547 3.817668 35 H 2.123478 4.279202 4.344626 9.820725 5.712766 36 H 3.505962 1.079795 2.212335 6.627165 2.942455 37 H 4.849683 2.754381 2.735070 4.592721 2.164064 38 H 6.886294 5.087773 4.658331 2.677168 3.413839 39 H 6.188483 5.895939 4.641098 2.680389 3.412969 40 H 3.777306 4.040629 2.689317 4.604177 2.152930 41 H 4.935886 7.197812 6.344097 9.831256 6.973355 42 H 7.667231 10.083761 9.667092 13.976483 10.656414 43 H 6.514969 8.766041 8.664186 13.629600 9.868432 44 H 3.387064 5.126679 4.983846 9.831993 6.088111 45 H 2.560754 3.910966 3.503230 8.069507 4.428069 46 H 2.772591 4.832765 4.217955 8.602432 5.111470 47 H 2.706905 4.529792 4.431836 9.473514 5.616472 48 H 3.444947 5.740064 5.429845 10.267407 6.549847 21 22 23 24 25 21 C 0.000000 22 C 1.387764 0.000000 23 C 2.418517 1.405642 0.000000 24 C 2.792186 2.428776 1.404581 0.000000 25 C 2.418240 2.793769 2.419431 1.388827 0.000000 26 C 8.054016 9.093826 9.049892 7.936536 6.726862 27 C 8.747564 9.654692 9.412446 8.187644 7.103982 28 C 10.134004 11.043182 10.780818 9.537628 8.476801 29 C 10.877193 11.886279 11.752696 10.566125 9.423879 30 C 10.336033 11.444458 11.473435 10.381067 9.150507 31 C 8.972235 10.103387 10.189966 9.146334 7.884413 32 H 7.831877 8.250149 7.938872 7.151941 6.673991 33 H 9.070138 10.014292 10.042681 9.115504 8.073290 34 H 5.148611 6.027424 5.858792 4.727826 3.549439 35 H 6.822372 8.091546 8.418706 7.551056 6.174300 36 H 2.939982 4.264962 5.291546 5.297556 4.297338 37 H 1.084979 2.135800 3.396150 3.876875 3.406215 38 H 2.150592 1.084546 2.158892 3.410341 3.878273 39 H 3.876732 3.410635 2.158087 1.084559 2.150658 40 H 3.399146 3.877273 3.402153 2.146181 1.083521 41 H 8.323202 9.115391 8.740185 7.462608 6.481075 42 H 11.956184 12.954608 12.793662 11.588004 10.467306 43 H 11.048754 12.209743 12.324091 11.279716 10.016468 44 H 7.055879 8.206694 8.514973 7.731307 6.500555 45 H 5.378320 6.471106 6.761196 6.030262 4.843011 46 H 6.473728 7.459064 7.335519 6.169097 4.938945 47 H 6.823365 7.978031 8.128747 7.151543 5.838439 48 H 7.862389 8.963191 8.960072 7.837234 6.555069 26 27 28 29 30 26 C 0.000000 27 C 1.398004 0.000000 28 C 2.413116 1.389584 0.000000 29 C 2.832457 2.435898 1.389671 0.000000 30 C 2.450533 2.795529 2.389648 1.394594 0.000000 31 C 1.398304 2.385162 2.727738 2.398764 1.387518 32 H 5.614819 5.560802 6.381466 7.171869 7.214448 33 H 3.042861 3.472748 3.855469 3.891129 3.500768 34 H 3.210538 3.628371 5.017537 5.901095 5.656630 35 H 2.760896 4.045620 5.002536 5.055146 4.096708 36 H 7.316322 8.353759 9.641745 10.052942 9.215607 37 H 8.357726 9.190161 10.560364 11.188380 10.523573 38 H 10.072065 10.677265 12.066214 12.878702 12.391034 39 H 8.157387 8.224445 9.524199 10.647249 10.603669 40 H 5.907265 6.170127 7.523823 8.521928 8.340254 41 H 2.150453 1.081449 2.148976 3.409427 3.876810 42 H 3.915778 3.409221 2.147433 1.083647 2.170202 43 H 3.415505 3.878815 3.388973 2.170863 1.083973 44 H 2.733306 3.973200 4.902428 4.954184 4.024099 45 H 3.466004 4.491211 5.710691 6.128706 5.423965 46 H 3.343045 3.695319 4.800479 5.512936 5.283870 47 H 4.029726 4.760444 5.691323 6.022800 5.463432 48 H 2.683958 3.213273 3.975327 4.304963 3.920215 31 32 33 34 35 31 C 0.000000 32 H 6.486619 0.000000 33 H 3.047437 4.167455 0.000000 34 H 4.450374 4.855157 4.843540 0.000000 35 H 2.821651 7.141528 4.805533 3.539103 0.000000 36 H 7.849110 8.718211 8.573945 5.297199 5.226335 37 H 9.140016 8.321908 9.275398 5.687927 6.840529 38 H 11.036189 9.016432 10.866286 7.052953 8.963756 39 H 9.443297 7.170405 9.363798 4.998934 8.085042 40 H 7.129973 6.297133 7.466254 2.753748 5.626154 41 H 3.373410 5.185577 4.017816 3.191379 4.534446 42 H 3.394549 7.945276 4.653554 6.953868 6.063907 43 H 2.135921 8.016026 4.052075 6.574128 4.562732 44 H 2.791683 5.177517 2.741913 3.623989 2.605822 45 H 4.101648 4.599569 3.821503 2.525981 3.062976 46 H 4.282181 7.317052 6.162601 2.698300 3.063320 47 H 4.465141 8.551692 6.812289 3.958665 2.528139 48 H 3.114560 7.832222 5.678927 3.791020 2.480932 36 37 38 39 40 36 H 0.000000 37 H 2.320286 0.000000 38 H 4.727766 2.462063 0.000000 39 H 6.311754 4.961369 4.304716 0.000000 40 H 4.766453 4.301864 4.961786 2.477324 0.000000 41 H 8.273494 8.876976 10.160044 7.395438 5.501332 42 H 11.117556 12.271949 13.951414 11.629151 9.546436 43 H 9.708661 11.151372 13.123798 11.556473 9.249959 44 H 6.017479 7.076088 9.016530 8.241111 6.056836 45 H 4.816452 5.494660 7.295594 6.595378 4.525896 46 H 5.846391 6.913003 8.486420 6.390761 4.054513 47 H 5.425854 7.015363 8.911337 7.564118 5.173040 48 H 6.740600 8.147053 9.955419 8.097331 5.711674 41 42 43 44 45 41 H 0.000000 42 H 4.290665 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462055 5.951047 4.498452 0.000000 45 H 4.572274 7.184275 6.067482 1.775065 0.000000 46 H 3.533436 6.475742 6.118092 4.772368 4.395151 47 H 4.927885 6.944834 6.044667 4.952996 4.849481 48 H 3.563745 5.208431 4.622368 4.450611 4.753180 46 47 48 46 H 0.000000 47 H 1.778629 0.000000 48 H 1.773140 1.774394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320829 0.0727604 0.0650991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8659865295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8073418999 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000559 0.000231 -0.000350 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120182 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002609 0.000002887 -0.000022898 2 9 0.000002254 0.000002202 -0.000002934 3 9 0.000005516 -0.000000337 -0.000003212 4 8 0.000004971 0.000016324 0.000014228 5 7 -0.000010499 0.000025278 0.000002435 6 7 0.000006701 -0.000009413 -0.000015646 7 7 0.000005272 0.000001817 -0.000000836 8 7 -0.000007317 -0.000001273 0.000000290 9 7 0.027138780 -0.015852940 0.024749707 10 6 -0.000001772 -0.000000400 -0.000001800 11 6 -0.000004841 0.000000112 0.000005404 12 6 -0.000001685 -0.000006403 -0.000006216 13 6 0.000000618 -0.000023131 0.000003396 14 6 -0.000009405 -0.000000390 -0.000005684 15 6 -0.000001962 0.000003973 -0.000003073 16 6 -0.000021925 0.000014818 0.000001534 17 6 0.000025679 -0.000004103 -0.000004225 18 6 -0.000036855 0.000007172 -0.000006743 19 6 -0.026548954 0.015511414 -0.024212459 20 6 0.000076489 -0.000038803 0.000069802 21 6 -0.000063026 0.000036086 -0.000128520 22 6 0.000403028 -0.000164899 -0.000155738 23 6 -0.000764429 0.000445654 -0.000701382 24 6 -0.000074511 -0.000029642 0.000459999 25 6 -0.000115873 0.000071858 -0.000039290 26 6 0.000021842 0.000007804 0.000005905 27 6 -0.000004569 -0.000006038 -0.000003613 28 6 -0.000005132 0.000000995 0.000003040 29 6 0.000003027 0.000002558 0.000000829 30 6 -0.000002100 -0.000002880 -0.000001136 31 6 -0.000000615 0.000000861 0.000001398 32 1 -0.000000513 0.000000944 0.000000770 33 1 -0.000002089 0.000003137 0.000003209 34 1 -0.000013648 -0.000020794 0.000002298 35 1 0.000006562 0.000005819 -0.000003682 36 1 0.000003700 0.000005614 -0.000000729 37 1 -0.000011408 0.000002538 -0.000010721 38 1 -0.000008373 0.000000666 0.000017782 39 1 0.000015249 -0.000004090 -0.000010552 40 1 -0.000011710 0.000003390 -0.000005465 41 1 0.000000911 0.000002108 0.000002081 42 1 -0.000000779 -0.000002095 -0.000001156 43 1 0.000000419 0.000000433 -0.000000071 44 1 -0.000011631 -0.000014089 0.000001677 45 1 0.000014983 0.000006405 0.000003498 46 1 0.000003742 0.000003091 -0.000003921 47 1 0.000004170 -0.000002919 0.000005437 48 1 -0.000005683 -0.000001320 -0.000003016 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138780 RMS 0.004665060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004791 RMS 0.002481826 Search for a local minimum. Step number 190 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312015 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31654 -0.00002 0.00000 -0.00002 -0.00002 3.31652 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58095 -0.00000 0.00000 -0.00000 -0.00000 2.58095 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57169 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55919 -0.00000 0.00000 -0.00000 -0.00000 2.55918 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50379 0.00000 0.00000 0.00000 0.00000 2.50379 R11 2.57878 -0.00000 0.00000 -0.00000 -0.00000 2.57878 R12 2.49802 0.00000 0.00000 0.00000 0.00000 2.49802 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61739 0.00000 0.00000 0.00000 0.00000 2.61739 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94980 -0.00000 0.00000 -0.00000 -0.00000 2.94980 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97288 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91131 -0.00000 0.00000 -0.00000 -0.00000 2.91131 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78236 0.00005 0.00000 0.00007 0.00007 2.78243 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65637 -0.00012 0.00000 -0.00014 -0.00014 2.65622 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86819 -0.00001 0.00000 -0.00001 -0.00001 1.86818 A3 1.91206 -0.00000 0.00000 -0.00000 -0.00000 1.91206 A4 2.10180 0.00000 0.00000 0.00001 0.00001 2.10181 A5 2.26494 -0.00000 0.00000 -0.00000 -0.00000 2.26494 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96722 0.00001 0.00000 0.00002 0.00002 1.96724 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95470 0.00000 0.00000 0.00000 0.00000 1.95470 A16 1.90934 -0.00000 0.00000 -0.00000 -0.00000 1.90934 A17 1.85677 0.00000 0.00000 0.00000 0.00000 1.85677 A18 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A20 1.90112 0.00000 0.00000 0.00000 0.00000 1.90112 A21 1.91833 0.00000 0.00000 0.00000 0.00000 1.91833 A22 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A23 1.86771 0.00000 0.00000 0.00000 0.00000 1.86771 A24 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A25 1.90697 -0.00000 0.00000 -0.00000 -0.00000 1.90696 A26 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92620 -0.00001 0.00000 -0.00001 -0.00001 1.92619 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91504 0.00000 0.00000 0.00001 0.00001 1.91505 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90624 A32 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98101 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16306 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93158 0.00001 0.00000 0.00002 0.00002 1.93159 A43 2.11023 -0.00001 0.00000 -0.00001 -0.00001 2.11022 A44 2.24107 -0.00001 0.00000 -0.00001 -0.00001 2.24106 A45 1.98856 -0.00002 0.00000 -0.00002 -0.00002 1.98854 A46 2.08396 0.00001 0.00000 0.00001 0.00001 2.08397 A47 2.21062 0.00001 0.00000 0.00001 0.00001 2.21063 A48 2.11816 0.00003 0.00000 0.00004 0.00004 2.11821 A49 2.09338 0.00004 0.00000 0.00005 0.00005 2.09343 A50 2.07164 -0.00007 0.00000 -0.00009 -0.00009 2.07155 A51 2.11033 -0.00002 0.00000 -0.00003 -0.00003 2.11030 A52 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A53 2.07642 0.00003 0.00000 0.00003 0.00003 2.07645 A54 2.09345 0.00007 0.00000 0.00009 0.00009 2.09354 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10120 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09967 0.00001 0.00000 0.00001 0.00001 2.09968 A59 2.08737 -0.00002 0.00000 -0.00002 -0.00002 2.08735 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10875 -0.00002 0.00000 -0.00003 -0.00003 2.10872 A64 2.08063 -0.00000 0.00000 -0.00000 -0.00000 2.08063 A65 2.09379 0.00002 0.00000 0.00003 0.00003 2.09382 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13486 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12498 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A82 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05064 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13965 0.00000 0.00000 0.00001 0.00001 3.13965 A85 3.14455 -0.00001 0.00000 -0.00001 -0.00001 3.14454 D1 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D2 3.13296 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D3 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D4 -3.10945 -0.00000 0.00000 -0.00000 -0.00000 -3.10945 D5 1.16442 0.00001 0.00000 0.00002 0.00002 1.16444 D6 -0.95116 0.00001 0.00000 0.00002 0.00002 -0.95115 D7 -3.04990 0.00001 0.00000 0.00002 0.00002 -3.04988 D8 0.01096 0.00000 0.00000 0.00000 0.00000 0.01096 D9 3.06159 -0.00000 0.00000 -0.00001 -0.00001 3.06159 D10 -0.01334 -0.00000 0.00000 -0.00000 -0.00000 -0.01334 D11 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D12 -3.05284 0.00000 0.00000 0.00001 0.00001 -3.05283 D13 0.08906 0.00001 0.00000 0.00001 0.00001 0.08907 D14 -1.58828 0.00001 0.00000 0.00002 0.00002 -1.58827 D15 2.55614 0.00002 0.00000 0.00002 0.00002 2.55616 D16 0.50515 0.00001 0.00000 0.00002 0.00002 0.50516 D17 1.44170 0.00001 0.00000 0.00001 0.00001 1.44171 D18 -0.69705 0.00001 0.00000 0.00001 0.00001 -0.69704 D19 -2.74805 0.00001 0.00000 0.00001 0.00001 -2.74804 D20 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00552 D21 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12872 D22 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D23 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D24 0.00915 0.00000 0.00000 0.00000 0.00000 0.00915 D25 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13277 D26 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D27 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D28 0.01296 -0.00000 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-0.00000 -3.13994 D120 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D121 3.13357 -0.00000 0.00000 -0.00000 -0.00000 3.13357 D122 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D123 -0.00807 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032639 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.385870D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012731 7.923576 6.658886 2 9 0 -2.050567 10.792619 2.834669 3 9 0 2.376200 9.528282 -0.065134 4 8 0 1.080395 8.396926 4.427540 5 7 0 1.116806 11.147073 5.106319 6 7 0 2.112230 10.852850 5.986408 7 7 0 2.784444 12.455738 4.520819 8 7 0 -0.512349 7.354984 6.481590 9 7 0 3.797201 4.318296 12.037724 10 6 0 3.081738 11.665786 5.593113 11 6 0 1.544128 12.095545 4.239241 12 6 0 -0.120601 10.396295 5.121469 13 6 0 -0.070013 9.166400 4.161561 14 6 0 -1.365318 8.292791 4.345639 15 6 0 -1.340459 7.064115 3.416564 16 6 0 -1.496233 7.844235 5.779084 17 6 0 -2.218259 7.248121 8.039247 18 6 0 -0.891548 7.016905 7.770120 19 6 0 3.001093 4.783529 11.311500 20 6 0 0.107379 6.452818 8.693105 21 6 0 -0.130047 6.387070 10.076960 22 6 0 0.811913 5.839686 10.936723 23 6 0 2.026081 5.348932 10.426665 24 6 0 2.277890 5.419675 9.046883 25 6 0 1.327398 5.965838 8.194048 26 6 0 0.044148 9.657290 2.718843 27 6 0 1.171551 9.351687 1.950740 28 6 0 1.279159 9.838393 0.653634 29 6 0 0.299154 10.633924 0.072339 30 6 0 -0.830478 10.947233 0.827759 31 6 0 -0.934960 10.457299 2.121690 32 1 0 4.035587 11.695428 6.101184 33 1 0 0.925168 12.478988 3.440547 34 1 0 0.968626 8.014048 5.317435 35 1 0 -2.229400 8.913890 4.097577 36 1 0 -2.764516 7.040817 8.947311 37 1 0 -1.050863 6.784742 10.490653 38 1 0 0.621313 5.796216 12.003517 39 1 0 3.215923 5.044467 8.652411 40 1 0 1.520280 6.014690 7.128951 41 1 0 1.961409 8.746392 2.374148 42 1 0 0.425250 10.994902 -0.941606 43 1 0 -1.629545 11.563289 0.431572 44 1 0 -0.947106 11.054377 4.848764 45 1 0 -0.262225 10.057497 6.148004 46 1 0 -0.443748 6.472776 3.611445 47 1 0 -2.221815 6.438826 3.582337 48 1 0 -1.329048 7.377753 2.369958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876659 0.000000 3 F 8.765164 5.440926 0.000000 4 O 4.685792 4.252000 4.810738 0.000000 5 N 5.463925 3.913857 5.563316 2.832910 0.000000 6 N 5.941221 5.221682 6.200428 3.086473 1.360880 7 N 7.662836 5.383901 5.455972 4.403003 2.199188 8 N 2.570338 5.242469 7.478404 2.800285 4.350340 9 N 9.397080 12.681067 13.253013 9.051582 10.092625 10 C 7.230668 5.891688 6.089538 4.006168 2.089734 11 C 6.635131 4.073361 5.080436 3.732330 1.354262 12 C 4.103950 3.018491 5.821367 2.433394 1.447437 13 C 4.054729 2.885796 4.896924 1.409353 2.494829 14 C 2.863808 3.000289 5.914416 2.449299 3.858303 15 C 3.748041 3.839870 5.657552 2.942617 5.056083 16 C 1.755025 4.203550 7.210175 2.961612 4.264894 17 C 1.729978 6.299144 9.591099 5.024470 5.909869 18 C 2.560529 6.321236 8.853045 4.118963 5.309201 19 C 8.226347 11.553574 12.342243 8.008409 9.085676 20 C 4.004531 7.603412 9.555772 4.787625 5.993331 21 C 4.727997 8.691837 10.909196 6.117241 6.994251 22 C 6.104948 9.918095 11.708697 6.998644 7.890180 23 C 6.798131 10.192703 11.299000 6.795152 7.921573 24 C 6.321608 9.284162 9.995958 5.624620 7.048352 25 C 5.002617 7.964383 9.055666 4.489742 6.035198 26 C 5.279603 2.385418 3.633956 2.362620 3.011659 27 C 6.458665 3.638634 2.355019 2.656015 3.630989 28 C 7.625607 4.093230 1.347701 4.044713 4.643856 29 C 7.854754 3.629992 2.357003 4.958052 5.125703 30 C 6.921471 2.353765 3.618489 4.807694 4.705095 31 C 5.596698 1.365781 4.075421 3.691035 3.686942 32 H 8.013531 6.966092 6.743408 4.734380 3.132049 33 H 6.827630 3.473604 4.806450 4.202557 2.141382 34 H 4.202247 4.795843 5.765953 0.975193 3.143625 35 H 2.855631 2.270802 6.238365 3.366136 4.147501 36 H 2.465313 7.207644 10.669518 6.086929 6.832220 37 H 4.452899 8.699229 11.432254 6.625914 7.260839 38 H 6.804191 10.778254 12.753834 8.023084 8.743485 39 H 7.145596 9.727450 9.838969 5.800775 7.363618 40 H 4.940951 7.349858 8.051881 3.628521 5.531292 41 H 6.616500 4.527148 2.594899 2.261577 3.733816 42 H 8.889333 4.520049 2.593335 6.000536 6.089237 43 H 7.344396 2.558529 4.520394 5.773854 5.437732 44 H 4.164764 2.311433 6.125335 3.369012 2.081985 45 H 3.518508 3.836242 6.770852 2.742284 2.043040 46 H 4.241626 4.674001 5.550266 2.586769 5.149663 47 H 3.506449 4.420842 6.632535 3.931045 5.969631 48 H 4.639786 3.521059 4.927810 3.328329 5.260955 6 7 8 9 10 6 N 0.000000 7 N 2.273559 0.000000 8 N 4.400987 6.382096 0.000000 9 N 9.064102 11.124184 7.659263 0.000000 10 C 1.324949 1.364632 5.682417 9.799515 0.000000 11 C 2.218022 1.321896 5.632951 11.241809 2.093300 12 C 2.437642 3.611284 3.354544 10.006289 3.476929 13 C 3.307018 4.369981 2.976479 10.024640 4.269638 14 C 4.619455 5.880590 2.483813 10.080495 5.719230 15 C 5.734080 6.877776 3.188221 10.404781 6.743039 16 C 4.702739 6.416648 1.304189 8.923186 5.966293 17 C 5.996779 8.032785 2.312541 7.794706 7.320471 18 C 5.188332 7.324737 1.385063 6.890522 6.491414 19 C 8.123013 10.248076 6.502667 1.173725 8.948291 20 C 5.541292 7.785222 2.467543 5.418250 6.755131 21 C 6.457834 8.728899 3.742953 4.852596 7.634480 22 C 7.164375 9.424799 4.888559 3.526864 8.224945 23 C 7.072229 9.271506 5.102107 2.606642 8.023733 24 C 6.238057 8.381410 4.255771 3.530788 7.182521 25 C 5.419642 7.598315 2.871743 4.856764 6.506303 26 C 4.047630 4.311340 4.446185 11.376809 4.639228 27 C 4.407378 4.340721 5.229813 11.574813 4.719190 28 C 5.491958 4.906271 6.583455 12.899980 5.566607 29 C 6.189619 5.411529 7.244893 13.974760 6.267891 30 C 5.939705 5.383487 6.706061 13.821053 6.207282 31 C 4.937396 4.856289 5.367652 12.586041 5.444730 32 H 2.102953 2.154294 6.298244 9.472138 1.081130 33 H 3.245743 2.150450 6.129422 12.196594 3.153670 34 H 3.132755 4.864196 1.995723 8.174453 4.228053 35 H 5.116346 6.153247 3.325954 10.976581 6.165853 36 H 6.861574 8.927830 3.354212 7.747186 8.174330 37 H 6.844187 9.083430 4.085066 5.655131 8.055364 38 H 7.999874 10.247884 5.848643 3.503096 9.033206 39 H 6.485602 8.496067 4.893972 3.510776 7.295147 40 H 5.006357 7.063113 2.519334 5.670817 6.060680 41 H 4.184296 4.364038 4.992652 10.787162 4.487732 42 H 7.131862 6.126821 8.320573 14.980324 7.085872 43 H 6.735117 6.082902 7.453903 14.718772 6.989149 44 H 3.270227 3.999478 4.067019 10.934549 4.142398 45 H 2.509331 4.204935 2.734486 9.170941 3.751878 46 H 5.599868 6.858864 3.003453 9.676239 6.582052 47 H 6.636799 7.883311 3.488164 10.593336 7.713106 48 H 6.082549 6.879895 4.192020 11.362411 6.944854 11 12 13 14 15 11 C 0.000000 12 C 2.537144 0.000000 13 C 3.345351 1.560968 0.000000 14 C 4.789273 2.564363 1.573179 0.000000 15 C 5.857724 3.936772 2.566838 1.540599 0.000000 16 C 5.448719 2.972848 2.529546 1.507682 2.492860 17 C 7.217556 4.777509 4.830239 3.932122 4.708884 18 C 6.647722 4.362338 4.279831 3.685026 4.376894 19 C 10.276437 8.919899 8.931007 8.938886 9.294092 20 C 7.330861 5.325371 5.284874 4.945180 5.505616 21 C 8.334777 6.374235 6.536072 6.164877 6.803261 22 C 9.193921 7.446439 7.599188 7.362096 7.917369 23 C 9.166967 7.630808 7.630086 7.559549 7.963477 24 C 8.259484 6.777049 6.589156 6.605260 6.891816 25 C 7.297998 5.582687 5.334540 5.241726 5.581042 26 C 3.241394 2.519103 1.528214 2.548512 3.021342 27 C 3.592326 3.579718 2.542350 3.645889 3.700247 28 C 4.245176 4.715095 3.818034 4.797191 4.710924 29 C 4.587959 5.072117 4.360234 5.149025 5.159042 30 C 4.312259 4.386730 3.855373 4.439323 4.694742 31 C 3.648802 3.108951 2.564298 3.133090 3.654426 32 H 3.135967 4.463350 5.197506 6.620396 7.586706 33 H 1.080765 2.873455 3.533197 4.856929 5.869795 34 H 4.260554 2.626770 1.934615 2.543498 3.138082 35 H 4.937865 2.773609 2.175042 1.092674 2.162328 36 H 8.141290 5.734683 5.889131 4.969968 5.711186 37 H 8.603416 6.537343 6.833138 6.335164 7.085524 38 H 10.040772 8.311062 8.563431 8.295944 8.898982 39 H 8.484614 7.227863 6.924987 7.077264 7.228671 40 H 6.732592 5.091261 4.611694 4.611209 4.802805 41 H 3.856102 3.821612 2.738234 3.893539 3.849548 42 H 5.413362 6.116957 5.443438 6.201814 6.128823 43 H 4.985362 5.062995 4.700003 5.107435 5.407062 44 H 2.767995 1.091124 2.192259 2.838026 4.257713 45 H 3.325647 1.090236 2.185625 2.753093 4.193291 46 H 5.996775 4.216467 2.774512 2.168130 1.091673 47 H 6.827321 4.737677 3.522131 2.180230 1.093276 48 H 5.831545 4.259431 2.827414 2.177596 1.092650 16 17 18 19 20 16 C 0.000000 17 C 2.446429 0.000000 18 C 2.239273 1.373336 0.000000 19 C 7.758962 6.635020 5.716816 0.000000 20 C 3.605431 2.543351 1.472396 4.244537 0.000000 21 C 4.739360 3.042090 2.509599 3.728199 1.405614 22 C 5.995582 4.422782 3.783517 2.459356 2.430251 23 C 6.342969 5.226960 4.283915 1.432920 2.811621 24 C 5.549866 4.957207 3.771817 2.460933 2.429745 25 C 4.163331 3.773579 2.491622 3.730631 1.405223 26 C 3.876211 6.263328 5.776033 10.311683 6.779708 27 C 4.903641 7.279129 6.600968 10.575401 7.415888 28 C 6.160332 8.572556 7.957207 11.920856 8.801606 29 C 6.600963 9.015135 8.588157 12.955552 9.583112 30 C 5.881109 8.222829 7.977944 12.750725 9.107305 31 C 4.529863 6.852968 6.613846 11.495076 7.765683 32 H 6.748071 7.914873 6.996469 8.717334 7.045128 33 H 5.728252 7.641410 7.202778 11.201850 8.035725 34 H 2.513461 4.260416 3.235770 7.106052 3.817634 35 H 2.123478 4.279214 4.344649 9.821335 5.712818 36 H 3.505951 1.079793 2.212320 6.627743 2.942473 37 H 4.849719 2.754438 2.735065 4.593146 2.163996 38 H 6.886360 5.087891 4.658377 2.677271 3.413808 39 H 6.188629 5.895964 4.641149 2.680484 3.412939 40 H 3.777397 4.040627 2.689321 4.604593 2.152864 41 H 4.935865 7.197763 6.344053 9.831657 6.973315 42 H 7.667234 10.083761 9.667088 13.976935 10.656417 43 H 6.514984 8.766070 8.664210 13.630142 9.868473 44 H 3.387041 5.126655 4.983833 9.832536 6.088123 45 H 2.560743 3.910941 3.503214 8.070048 4.428076 46 H 2.772595 4.832751 4.217960 8.602983 5.111498 47 H 2.706906 4.529793 4.431852 9.474109 5.616520 48 H 3.444952 5.740064 5.429859 10.267974 6.549887 21 22 23 24 25 21 C 0.000000 22 C 1.387844 0.000000 23 C 2.418453 1.405419 0.000000 24 C 2.791965 2.428372 1.404354 0.000000 25 C 2.418045 2.793547 2.419362 1.388905 0.000000 26 C 8.053978 9.093795 9.049891 7.936692 6.726917 27 C 8.747489 9.654604 9.412416 8.187793 7.104024 28 C 10.133931 11.043093 10.780784 9.537776 8.476842 29 C 10.877152 11.886231 11.752680 10.566278 9.423931 30 C 10.336025 11.444459 11.473444 10.381226 9.150570 31 C 8.972234 10.103402 10.189985 9.146495 7.884480 32 H 7.831856 8.250105 7.938886 7.152043 6.674021 33 H 9.070112 10.014281 10.042687 9.115633 8.073332 34 H 5.148516 6.027338 5.858779 4.727973 3.549476 35 H 6.822399 8.091615 8.418753 7.551214 6.174374 36 H 2.940054 4.265128 5.291577 5.297535 4.297295 37 H 1.084983 2.135894 3.396061 3.876658 3.406042 38 H 2.150644 1.084559 2.158680 3.409943 3.878064 39 H 3.876524 3.410237 2.157870 1.084572 2.150709 40 H 3.398971 3.877053 3.402057 2.146271 1.083523 41 H 8.323095 9.115261 8.740135 7.462748 6.481103 42 H 11.956140 12.954554 12.793641 11.588156 10.467356 43 H 11.048767 12.209773 12.324112 11.279878 10.016537 44 H 7.055875 8.206729 8.514983 7.731408 6.500579 45 H 5.378309 6.471131 6.761204 6.030347 4.843023 46 H 6.473688 7.459034 7.335551 6.169305 4.939048 47 H 6.823365 7.978062 8.128796 7.151733 5.838537 48 H 7.862375 8.963193 8.960108 7.837436 6.555169 26 27 28 29 30 26 C 0.000000 27 C 1.398003 0.000000 28 C 2.413118 1.389585 0.000000 29 C 2.832460 2.435898 1.389670 0.000000 30 C 2.450535 2.795527 2.389647 1.394594 0.000000 31 C 1.398306 2.385161 2.727738 2.398765 1.387519 32 H 5.614786 5.560756 6.381400 7.171798 7.214387 33 H 3.042866 3.472785 3.855507 3.891141 3.500746 34 H 3.210543 3.628373 5.017540 5.901100 5.656637 35 H 2.760900 4.045620 5.002543 5.055160 4.096727 36 H 7.316306 8.353727 9.641723 10.052941 9.215623 37 H 8.357728 9.190128 10.560338 11.188388 10.523613 38 H 10.072049 10.677194 12.066143 12.878673 12.391055 39 H 8.157544 8.224597 9.524348 10.647404 10.603829 40 H 5.907330 6.170173 7.523867 8.521986 8.340327 41 H 2.150451 1.081449 2.148976 3.409427 3.876809 42 H 3.915780 3.409221 2.147432 1.083647 2.170203 43 H 3.415507 3.878814 3.388972 2.170863 1.083973 44 H 2.733313 3.973211 4.902447 4.954209 4.024123 45 H 3.466002 4.491203 5.710689 6.128713 5.423978 46 H 3.343039 3.695302 4.800461 5.512924 5.283865 47 H 4.029729 4.760441 5.691324 6.022808 5.463446 48 H 2.683967 3.213278 3.975332 4.304968 3.920222 31 32 33 34 35 31 C 0.000000 32 H 6.486576 0.000000 33 H 3.047407 4.167453 0.000000 34 H 4.450383 4.855210 4.843582 0.000000 35 H 2.821669 7.141530 4.805508 3.539088 0.000000 36 H 7.849123 8.718213 8.573909 5.297125 5.226344 37 H 9.140058 8.321914 9.275405 5.687857 6.840588 38 H 11.036222 9.016402 10.866289 7.052879 8.963835 39 H 9.443458 7.170487 9.363930 4.999082 8.085202 40 H 7.130052 6.297131 7.466300 2.753787 5.626250 41 H 3.373409 5.185540 4.017869 3.191377 4.534440 42 H 3.394550 7.945197 4.653568 6.953873 6.063922 43 H 2.135921 8.015964 4.052035 6.574136 4.562755 44 H 2.791700 5.177521 2.741898 3.623988 2.605810 45 H 4.101660 4.599587 3.821498 2.525970 3.062982 46 H 4.282182 7.317057 6.162606 2.698281 3.063318 47 H 4.465154 8.551697 6.812280 3.958637 2.528136 48 H 3.114570 7.832220 5.678930 3.791016 2.480931 36 37 38 39 40 36 H 0.000000 37 H 2.320363 0.000000 38 H 4.727924 2.462136 0.000000 39 H 6.311737 4.961165 4.304305 0.000000 40 H 4.766429 4.301721 4.961579 2.477391 0.000000 41 H 8.273441 8.876909 10.159929 7.395583 5.501358 42 H 11.117558 12.271957 13.951380 11.629303 9.546491 43 H 9.708694 11.151435 13.123849 11.556634 9.250040 44 H 6.017452 7.076119 9.016578 8.241211 6.056872 45 H 4.816424 5.494678 7.295628 6.595456 4.525911 46 H 5.846376 6.912989 8.486399 6.390978 4.054639 47 H 5.425852 7.015385 8.911375 7.564316 5.173165 48 H 6.740599 8.147070 9.955432 8.097543 5.711797 41 42 43 44 45 41 H 0.000000 42 H 4.290665 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.462060 5.951075 4.498478 0.000000 45 H 4.572257 7.184283 6.067501 1.775065 0.000000 46 H 3.533414 6.475728 6.118090 4.772358 4.395145 47 H 4.927874 6.944842 6.044685 4.952982 4.849476 48 H 3.563748 5.208434 4.622375 4.450610 4.753185 46 47 48 46 H 0.000000 47 H 1.778629 0.000000 48 H 1.773141 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319414 0.0727080 0.0650482 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9937923127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9351618499 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000515 -0.000243 0.000371 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157179 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001000 -0.000012572 0.000009614 2 9 -0.000000537 0.000000247 0.000002165 3 9 -0.000002005 0.000001352 0.000002539 4 8 0.000000189 0.000006617 0.000027185 5 7 -0.000016931 0.000022189 0.000001574 6 7 0.000008006 -0.000013850 -0.000010933 7 7 -0.000003013 -0.000002342 -0.000001155 8 7 0.000000692 -0.000012234 -0.000005090 9 7 -0.015868675 0.009271672 -0.014472961 10 6 0.000000793 -0.000001084 0.000000595 11 6 -0.000001512 0.000006110 0.000001111 12 6 0.000004503 -0.000002008 -0.000008033 13 6 0.000005289 -0.000013906 0.000001141 14 6 -0.000010321 0.000003561 -0.000008669 15 6 -0.000003605 -0.000001694 -0.000000358 16 6 0.000009568 0.000005715 0.000003069 17 6 -0.000012900 0.000007913 0.000003329 18 6 0.000021607 -0.000007345 0.000003066 19 6 0.015523556 -0.009069764 0.014159960 20 6 -0.000043996 0.000025546 -0.000040721 21 6 0.000029444 -0.000037827 0.000072238 22 6 -0.000235783 0.000098305 0.000091385 23 6 0.000446285 -0.000262123 0.000410253 24 6 0.000042821 0.000015889 -0.000268821 25 6 0.000077239 -0.000019794 0.000026064 26 6 0.000018646 0.000007191 0.000002777 27 6 -0.000003081 -0.000007913 -0.000002223 28 6 0.000003104 -0.000000984 -0.000001833 29 6 0.000001314 0.000003059 0.000001466 30 6 -0.000001137 -0.000003218 -0.000001496 31 6 0.000001868 0.000000581 -0.000000448 32 1 -0.000000834 0.000000876 0.000000816 33 1 -0.000001932 0.000003717 0.000002919 34 1 -0.000005259 -0.000010914 -0.000012702 35 1 0.000005895 0.000007255 -0.000003362 36 1 -0.000000647 0.000006652 0.000003247 37 1 0.000003765 -0.000007517 0.000006013 38 1 0.000004068 -0.000000649 -0.000010441 39 1 -0.000008616 0.000003431 0.000006596 40 1 0.000006229 -0.000004743 0.000003248 41 1 0.000001768 0.000002436 0.000000513 42 1 -0.000000788 -0.000002124 -0.000000738 43 1 0.000000605 0.000000354 0.000000094 44 1 -0.000012330 -0.000014428 0.000001204 45 1 0.000016034 0.000009085 0.000005745 46 1 0.000003777 0.000003334 -0.000004901 47 1 0.000003784 -0.000004403 0.000003637 48 1 -0.000005949 0.000000350 0.000001320 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868675 RMS 0.002727942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393196 RMS 0.001451276 Search for a local minimum. Step number 191 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312001 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 0.00001 0.00000 0.00002 0.00002 3.31654 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58095 0.00000 0.00000 0.00000 0.00000 2.58096 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84283 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57169 R8 2.55918 0.00000 0.00000 0.00000 0.00000 2.55919 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50379 R11 2.57878 0.00000 0.00000 0.00000 0.00000 2.57878 R12 2.49802 -0.00000 0.00000 -0.00000 -0.00000 2.49802 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61739 -0.00000 0.00000 -0.00000 -0.00000 2.61739 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94980 0.00000 0.00000 0.00000 0.00000 2.94980 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97288 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91131 0.00000 0.00000 0.00000 0.00000 2.91131 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78243 -0.00003 0.00000 -0.00007 -0.00007 2.78236 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65622 0.00007 0.00000 0.00015 0.00015 2.65637 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86818 0.00000 0.00000 0.00000 0.00000 1.86819 A3 1.91206 0.00000 0.00000 0.00000 0.00000 1.91206 A4 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A5 2.26494 0.00000 0.00000 0.00000 0.00000 2.26494 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78653 A8 1.96724 -0.00001 0.00000 -0.00001 -0.00001 1.96723 A9 2.01419 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95470 0.00000 0.00000 0.00000 0.00000 1.95470 A16 1.90934 -0.00000 0.00000 -0.00000 -0.00000 1.90934 A17 1.85677 -0.00000 0.00000 -0.00000 -0.00000 1.85677 A18 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.90112 0.00000 0.00000 0.00000 0.00000 1.90112 A21 1.91833 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92497 0.00000 0.00000 0.00001 0.00001 1.92498 A23 1.86771 0.00000 0.00000 0.00000 0.00000 1.86771 A24 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A25 1.90696 0.00000 0.00000 0.00000 0.00000 1.90697 A26 1.92874 -0.00000 0.00000 -0.00001 -0.00001 1.92873 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92619 0.00000 0.00000 0.00001 0.00001 1.92620 A29 1.88483 -0.00000 0.00000 -0.00000 -0.00000 1.88483 A30 1.91505 -0.00000 0.00000 -0.00001 -0.00001 1.91504 A31 1.90624 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98101 0.00000 0.00000 0.00000 0.00000 1.98101 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16306 A42 1.93159 -0.00001 0.00000 -0.00002 -0.00002 1.93158 A43 2.11022 0.00000 0.00000 0.00000 0.00000 2.11023 A44 2.24106 0.00001 0.00000 0.00001 0.00001 2.24107 A45 1.98854 0.00001 0.00000 0.00002 0.00002 1.98856 A46 2.08397 -0.00000 0.00000 -0.00001 -0.00001 2.08396 A47 2.21063 -0.00000 0.00000 -0.00001 -0.00001 2.21062 A48 2.11821 -0.00002 0.00000 -0.00004 -0.00004 2.11816 A49 2.09343 -0.00002 0.00000 -0.00005 -0.00005 2.09338 A50 2.07155 0.00004 0.00000 0.00009 0.00009 2.07164 A51 2.11030 0.00001 0.00000 0.00003 0.00003 2.11033 A52 2.09624 0.00000 0.00000 0.00000 0.00000 2.09625 A53 2.07645 -0.00002 0.00000 -0.00003 -0.00003 2.07642 A54 2.09354 -0.00004 0.00000 -0.00009 -0.00009 2.09345 A55 2.10120 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 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D120 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00170 D121 3.13357 0.00000 0.00000 0.00000 0.00000 3.13357 D122 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D123 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032677 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.637203D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012186 7.923128 6.659503 2 9 0 -2.050468 10.792251 2.835277 3 9 0 2.376094 9.528179 -0.064952 4 8 0 1.080777 8.396753 4.427852 5 7 0 1.117055 11.146923 5.106607 6 7 0 2.112609 10.852749 5.986569 7 7 0 2.784521 12.455722 4.520936 8 7 0 -0.511775 7.354691 6.482034 9 7 0 3.779909 4.328909 12.021124 10 6 0 3.082007 11.665767 5.593176 11 6 0 1.544200 12.095447 4.239498 12 6 0 -0.120286 10.396044 5.121887 13 6 0 -0.069703 9.166156 4.161970 14 6 0 -1.364945 8.292469 4.346151 15 6 0 -1.340090 7.063796 3.417069 16 6 0 -1.495728 7.843890 5.779601 17 6 0 -2.217606 7.247710 8.039802 18 6 0 -0.890890 7.016578 7.770578 19 6 0 3.001685 4.783622 11.311319 20 6 0 0.108102 6.452551 8.693474 21 6 0 -0.129323 6.386751 10.077405 22 6 0 0.812605 5.839461 10.937134 23 6 0 2.026978 5.348753 10.426905 24 6 0 2.278770 5.419574 9.046893 25 6 0 1.328183 5.965681 8.194254 26 6 0 0.044303 9.657052 2.719244 27 6 0 1.171653 9.351515 1.951035 28 6 0 1.279106 9.838225 0.653919 29 6 0 0.298996 10.633695 0.072716 30 6 0 -0.830583 10.946937 0.828243 31 6 0 -0.934910 10.457000 2.122185 32 1 0 4.035916 11.695468 6.101130 33 1 0 0.925114 12.478865 3.440889 34 1 0 0.969104 8.013852 5.317740 35 1 0 -2.229080 8.913523 4.098160 36 1 0 -2.763795 7.040370 8.947901 37 1 0 -1.050164 6.784337 10.491115 38 1 0 0.622035 5.795946 12.003918 39 1 0 3.216796 5.044470 8.652339 40 1 0 1.520967 6.014608 7.129144 41 1 0 1.961588 8.746269 2.374368 42 1 0 0.424971 10.994676 -0.941243 43 1 0 -1.629725 11.562944 0.432132 44 1 0 -0.946874 11.054060 4.849272 45 1 0 -0.261772 10.057233 6.148437 46 1 0 -0.443326 6.472512 3.611870 47 1 0 -2.221392 6.438452 3.582912 48 1 0 -1.328787 7.377443 2.370466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876626 0.000000 3 F 8.765161 5.440924 0.000000 4 O 4.685823 4.251988 4.810744 0.000000 5 N 5.463970 3.913813 5.563320 2.832924 0.000000 6 N 5.941300 5.221639 6.200388 3.086453 1.360882 7 N 7.662878 5.383837 5.455977 4.403026 2.199185 8 N 2.570344 5.242445 7.478426 2.800318 4.350392 9 N 9.370055 12.654955 13.231642 9.027206 10.069094 10 C 7.230739 5.891632 6.089499 4.006164 2.089734 11 C 6.635158 4.073303 5.080472 3.732368 1.354263 12 C 4.103982 3.018471 5.821374 2.433393 1.447433 13 C 4.054750 2.885780 4.896922 1.409354 2.494828 14 C 2.863811 3.000265 5.914404 2.449307 3.858305 15 C 3.748031 3.839856 5.657532 2.942627 5.056087 16 C 1.755036 4.203524 7.210175 2.961632 4.264924 17 C 1.729963 6.299110 9.591123 5.024521 5.909945 18 C 2.560511 6.321196 8.853070 4.119001 5.309268 19 C 8.225724 11.552972 12.341868 8.007916 9.085256 20 C 4.004476 7.603348 9.555799 4.787646 5.993390 21 C 4.727938 8.691815 10.909312 6.117344 6.994392 22 C 6.104819 9.918034 11.708843 6.998743 7.890302 23 C 6.798080 10.192647 11.299051 6.795163 7.921635 24 C 6.321520 9.283972 9.995790 5.624440 7.048259 25 C 5.002585 7.964276 9.055605 4.489666 6.035180 26 C 5.279608 2.385415 3.633951 2.362620 3.011646 27 C 6.458673 3.638635 2.355014 2.656021 3.630992 28 C 7.625603 4.093232 1.347697 4.044718 4.643855 29 C 7.854736 3.629995 2.357001 4.958054 5.125689 30 C 6.921445 2.353769 3.618487 4.807693 4.705070 31 C 5.596682 1.365783 4.075416 3.691031 3.686913 32 H 8.013618 6.966036 6.743346 4.734366 3.132049 33 H 6.827632 3.473546 4.806538 4.202614 2.141385 34 H 4.202288 4.795825 5.765950 0.975185 3.143660 35 H 2.855629 2.270770 6.238344 3.366141 4.147488 36 H 2.465304 7.207609 10.669544 6.086983 6.832299 37 H 4.452822 8.699186 11.432342 6.626006 7.260985 38 H 6.804060 10.778187 12.753976 8.023180 8.743620 39 H 7.145508 9.727244 9.838780 5.800575 7.363495 40 H 4.940899 7.349715 8.051797 3.628410 5.531225 41 H 6.616522 4.527148 2.594895 2.261589 3.733833 42 H 8.889308 4.520053 2.593334 6.000539 6.089225 43 H 7.344360 2.558534 4.520392 5.773852 5.437701 44 H 4.164756 2.311415 6.125359 3.369012 2.081981 45 H 3.518575 3.836237 6.770852 2.742270 2.043036 46 H 4.241627 4.673986 5.550247 2.586778 5.149674 47 H 3.506427 4.420831 6.632511 3.931055 5.969638 48 H 4.639768 3.521049 4.927785 3.328338 5.260950 6 7 8 9 10 6 N 0.000000 7 N 2.273559 0.000000 8 N 4.401056 6.382162 0.000000 9 N 9.041916 11.103546 7.632525 0.000000 10 C 1.324949 1.364634 5.682492 9.779319 0.000000 11 C 2.218026 1.321893 5.633007 11.219234 2.093303 12 C 2.437637 3.611277 3.354563 9.981039 3.476923 13 C 3.306999 4.369977 2.976496 9.999239 4.269623 14 C 4.619458 5.880586 2.483812 10.054081 5.719230 15 C 5.734076 6.877776 3.188218 10.379006 6.743035 16 C 4.702783 6.416679 1.304182 8.896294 5.966335 17 C 5.996902 8.032875 2.312563 7.767915 7.320594 18 C 5.188439 7.324828 1.385061 6.863459 6.491529 19 C 8.122667 10.247809 6.502061 1.147266 8.948046 20 C 5.541402 7.785330 2.467503 5.391222 6.755263 21 C 6.458044 8.729103 3.742976 4.826474 7.634721 22 C 7.164576 9.425018 4.888540 3.501670 8.225200 23 C 7.072333 9.271643 5.102065 2.579609 8.023883 24 C 6.237995 8.381375 4.255622 3.505570 7.182498 25 C 5.419652 7.598343 2.871670 4.830623 6.506342 26 C 4.047591 4.311315 4.446198 11.352041 4.639188 27 C 4.407339 4.340718 5.229836 11.551461 4.719153 28 C 5.491916 4.906260 6.583473 12.877109 5.566563 29 C 6.189575 5.411495 7.244900 13.951041 6.267839 30 C 5.939661 5.383436 6.706058 13.796214 6.207226 31 C 4.937353 4.856239 5.367648 12.560733 5.444678 32 H 2.102953 2.154295 6.298328 9.453998 1.081130 33 H 3.245748 2.150449 6.129468 12.173417 3.153673 34 H 3.132774 4.864242 1.995764 8.149527 4.228086 35 H 5.116342 6.153220 3.325950 10.949885 6.165839 36 H 6.861708 8.927927 3.354235 7.721191 8.174465 37 H 6.844417 9.083637 4.085082 5.630245 8.055619 38 H 8.000098 10.248121 5.848626 3.482048 9.033487 39 H 6.485497 8.496000 4.893832 3.489676 7.295082 40 H 5.006309 7.063092 2.519249 5.645872 6.060663 41 H 4.184264 4.364059 4.992688 10.764723 4.487709 42 H 7.131819 6.126788 8.320578 14.956973 7.085819 43 H 6.735073 6.082840 7.453893 14.693541 6.989089 44 H 3.270230 3.999471 4.067008 10.908969 4.142398 45 H 2.509329 4.204927 2.734506 9.145345 3.751874 46 H 5.599864 6.858877 3.003459 9.651233 6.582054 47 H 6.636804 7.883312 3.488151 10.567366 7.713108 48 H 6.082530 6.879880 4.192018 11.336999 6.944832 11 12 13 14 15 11 C 0.000000 12 C 2.537143 0.000000 13 C 3.345360 1.560969 0.000000 14 C 4.789273 2.564366 1.573183 0.000000 15 C 5.857732 3.936776 2.566842 1.540600 0.000000 16 C 5.448744 2.972864 2.529558 1.507683 2.492855 17 C 7.217620 4.777550 4.830269 3.932126 4.708877 18 C 6.647788 4.362360 4.279846 3.685014 4.376877 19 C 10.276074 8.919364 8.930466 8.938290 9.293513 20 C 7.330931 5.325367 5.284865 4.945138 5.505573 21 C 8.334929 6.374298 6.536132 6.164884 6.803266 22 C 9.194069 7.446464 7.599224 7.362067 7.917352 23 C 9.167058 7.630800 7.630075 7.559509 7.963437 24 C 8.259413 6.776902 6.588981 6.605086 6.891628 25 C 7.297998 5.582617 5.334457 5.241639 5.580953 26 C 3.241393 2.519105 1.528213 2.548508 3.021337 27 C 3.592355 3.579727 2.542352 3.645885 3.700238 28 C 4.245198 4.715103 3.818034 4.797180 4.710906 29 C 4.587955 5.072120 4.360231 5.149008 5.159019 30 C 4.312230 4.386727 3.855367 4.439303 4.694720 31 C 3.648768 3.108945 2.564290 3.133073 3.654412 32 H 3.135969 4.463344 5.197487 6.620397 7.586699 33 H 1.080765 2.873457 3.533222 4.856931 5.869812 34 H 4.260605 2.626779 1.934614 2.543501 3.138078 35 H 4.937840 2.773608 2.175042 1.092674 2.162331 36 H 8.141356 5.734725 5.889163 4.969974 5.711181 37 H 8.603564 6.537408 6.833186 6.335151 7.085498 38 H 10.040932 8.311095 8.563467 8.295910 8.898953 39 H 8.484516 7.227694 6.924795 7.077083 7.228482 40 H 6.732547 5.091147 4.611573 4.611095 4.802702 41 H 3.856153 3.821625 2.738242 3.893543 3.849547 42 H 5.413359 6.116961 5.443434 6.201794 6.128796 43 H 4.985319 5.062990 4.699995 5.107412 5.407039 44 H 2.767988 1.091124 2.192258 2.838010 4.257702 45 H 3.325642 1.090237 2.185626 2.753111 4.193305 46 H 5.996797 4.216469 2.774513 2.168131 1.091673 47 H 6.827326 4.737682 3.522137 2.180233 1.093277 48 H 5.831543 4.259430 2.827415 2.177593 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446436 0.000000 18 C 2.239255 1.373346 0.000000 19 C 7.758342 6.634421 5.716212 0.000000 20 C 3.605378 2.543321 1.472362 4.243967 0.000000 21 C 4.739350 3.042038 2.509605 3.727704 1.405690 22 C 5.995522 4.422654 3.783461 2.459041 2.430270 23 C 6.342918 5.226929 4.283885 1.432346 2.811625 24 C 5.549715 4.957187 3.771756 2.460623 2.429762 25 C 4.163255 3.773602 2.491620 3.730143 1.405297 26 C 3.876214 6.263346 5.776042 10.311168 6.779699 27 C 4.903648 7.279158 6.600991 10.574950 7.415902 28 C 6.160332 8.572574 7.957224 11.920422 8.801618 29 C 6.600953 9.015134 8.588157 12.955080 9.583104 30 C 5.881093 8.222815 7.977930 12.750200 9.107277 31 C 4.529851 6.852959 6.613833 11.494529 7.765651 32 H 6.748120 7.915019 6.996605 8.717186 7.045293 33 H 5.728267 7.641444 7.202823 11.201454 8.035771 34 H 2.513484 4.260483 3.235822 7.105544 3.817665 35 H 2.123479 4.279206 4.344629 9.820725 5.712767 36 H 3.505961 1.079795 2.212336 6.627173 2.942458 37 H 4.849695 2.754372 2.735073 4.592720 2.164065 38 H 6.886300 5.087769 4.658332 2.677168 3.413839 39 H 6.188478 5.895947 4.641099 2.680389 3.412969 40 H 3.777299 4.040639 2.689319 4.604176 2.152930 41 H 4.935882 7.197811 6.344095 9.831249 6.973353 42 H 7.667221 10.083756 9.667087 13.976478 10.656410 43 H 6.514963 8.766042 8.664186 13.629596 9.868431 44 H 3.387026 5.126650 4.983816 9.831966 6.088083 45 H 2.560776 3.911006 3.503243 8.069478 4.428065 46 H 2.772596 4.832762 4.217959 8.602440 5.111474 47 H 2.706897 4.529767 4.431819 9.473504 5.616457 48 H 3.444945 5.740053 5.429843 10.267412 6.549848 21 22 23 24 25 21 C 0.000000 22 C 1.387764 0.000000 23 C 2.418517 1.405642 0.000000 24 C 2.792185 2.428776 1.404581 0.000000 25 C 2.418240 2.793769 2.419431 1.388827 0.000000 26 C 8.054039 9.093844 9.049889 7.936511 6.726834 27 C 8.747585 9.654708 9.412441 8.187616 7.103953 28 C 10.134024 11.043199 10.780813 9.537600 8.476771 29 C 10.877214 11.886297 11.752692 10.566098 9.423850 30 C 10.336056 11.444476 11.473431 10.381041 9.150480 31 C 8.972259 10.103405 10.189963 9.146310 7.884387 32 H 7.832143 8.250423 7.939078 7.152058 6.674087 33 H 9.070228 10.014391 10.042760 9.115550 8.073320 34 H 5.148631 6.027441 5.858790 4.727799 3.549404 35 H 6.822384 8.091555 8.418707 7.551049 6.174291 36 H 2.939973 4.264958 5.291553 5.297569 4.297351 37 H 1.084978 2.135798 3.396149 3.876874 3.406216 38 H 2.150592 1.084546 2.158892 3.410341 3.878273 39 H 3.876731 3.410635 2.158087 1.084559 2.150658 40 H 3.399145 3.877272 3.402152 2.146180 1.083521 41 H 8.323221 9.115407 8.740180 7.462579 6.481044 42 H 11.956204 12.954626 12.793658 11.587976 10.467277 43 H 11.048777 12.209762 12.324088 11.279691 10.016442 44 H 7.055887 8.206697 8.514947 7.731250 6.500491 45 H 5.378361 6.471128 6.761173 6.030197 4.842946 46 H 6.473724 7.459062 7.335526 6.169113 4.938964 47 H 6.823333 7.978002 8.128736 7.151550 5.838448 48 H 7.862385 8.963189 8.960076 7.837244 6.555080 26 27 28 29 30 26 C 0.000000 27 C 1.398004 0.000000 28 C 2.413116 1.389584 0.000000 29 C 2.832457 2.435898 1.389671 0.000000 30 C 2.450533 2.795529 2.389648 1.394593 0.000000 31 C 1.398304 2.385161 2.727737 2.398764 1.387518 32 H 5.614736 5.560702 6.381337 7.171730 7.214322 33 H 3.042898 3.472862 3.855580 3.891179 3.500742 34 H 3.210537 3.628370 5.017536 5.901094 5.656628 35 H 2.760891 4.045611 5.002524 5.055133 4.096697 36 H 7.316325 8.353758 9.641742 10.052939 9.215607 37 H 8.357770 9.190203 10.560405 11.188424 10.523618 38 H 10.072095 10.677294 12.066244 12.878733 12.391066 39 H 8.157343 8.224398 9.524152 10.647203 10.603625 40 H 5.907212 6.170071 7.523768 8.521875 8.340204 41 H 2.150452 1.081449 2.148976 3.409427 3.876810 42 H 3.915777 3.409221 2.147432 1.083647 2.170202 43 H 3.415505 3.878815 3.388973 2.170863 1.083973 44 H 2.733328 3.973234 4.902472 4.954229 4.024136 45 H 3.466005 4.491206 5.710692 6.128716 5.423982 46 H 3.343032 3.695292 4.800445 5.512903 5.283846 47 H 4.029726 4.760432 5.691304 6.022782 5.463423 48 H 2.683960 3.213266 3.975310 4.304940 3.920197 31 32 33 34 35 31 C 0.000000 32 H 6.486518 0.000000 33 H 3.047394 4.167454 0.000000 34 H 4.450373 4.855238 4.843640 0.000000 35 H 2.821645 7.141518 4.805478 3.539091 0.000000 36 H 7.849114 8.718378 8.573941 5.297195 5.226338 37 H 9.140062 8.322222 9.275508 5.687966 6.840551 38 H 11.036220 9.016754 10.866404 7.052981 8.963769 39 H 9.443255 7.170454 9.363827 4.998890 8.085028 40 H 7.129924 6.297138 7.466250 2.753672 5.626138 41 H 3.373410 5.185496 4.017962 3.191379 4.534438 42 H 3.394549 7.945127 4.653606 6.953867 6.063891 43 H 2.135921 8.015896 4.052004 6.574126 4.562721 44 H 2.791707 5.177523 2.741888 3.623990 2.605787 45 H 4.101663 4.599584 3.821494 2.525969 3.063007 46 H 4.282168 7.317055 6.162641 2.698274 3.063320 47 H 4.465142 8.551699 6.812288 3.958634 2.528145 48 H 3.114555 7.832192 5.678943 3.791009 2.480927 36 37 38 39 40 36 H 0.000000 37 H 2.320257 0.000000 38 H 4.727756 2.462061 0.000000 39 H 6.311770 4.961369 4.304716 0.000000 40 H 4.766472 4.301865 4.961785 2.477322 0.000000 41 H 8.273492 8.877015 10.160071 7.395389 5.501274 42 H 11.117551 12.271992 13.951446 11.629104 9.546383 43 H 9.708662 11.151418 13.123831 11.556430 9.249912 44 H 6.017447 7.076128 9.016552 8.241034 6.056743 45 H 4.816491 5.494748 7.295639 6.595283 4.525789 46 H 5.846390 6.912995 8.486414 6.390785 4.054546 47 H 5.425829 7.015318 8.911299 7.564137 5.173071 48 H 6.740588 8.147045 9.955413 8.097347 5.711693 41 42 43 44 45 41 H 0.000000 42 H 4.290665 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462085 5.951097 4.498486 0.000000 45 H 4.572259 7.184287 6.067504 1.775066 0.000000 46 H 3.533410 6.475704 6.118070 4.772348 4.395152 47 H 4.927872 6.944811 6.044659 4.952970 4.849496 48 H 3.563743 5.208403 4.622350 4.450601 4.753195 46 47 48 46 H 0.000000 47 H 1.778629 0.000000 48 H 1.773140 1.774394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320827 0.0727601 0.0650989 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8649279777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8062832909 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000558 0.000231 -0.000351 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120183 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002581 0.000003036 -0.000022851 2 9 0.000002225 0.000002142 -0.000002958 3 9 0.000005506 -0.000000354 -0.000003219 4 8 0.000004681 0.000015759 0.000013813 5 7 -0.000009995 0.000024433 0.000001911 6 7 0.000006542 -0.000009169 -0.000015392 7 7 0.000005248 0.000001866 -0.000000785 8 7 -0.000007325 -0.000001295 0.000000295 9 7 0.027138739 -0.015853033 0.024749697 10 6 -0.000001789 -0.000000348 -0.000001766 11 6 -0.000004949 0.000000311 0.000005576 12 6 -0.000001887 -0.000006111 -0.000005937 13 6 0.000000669 -0.000022630 0.000003491 14 6 -0.000009241 -0.000000407 -0.000005745 15 6 -0.000001912 0.000003996 -0.000003095 16 6 -0.000021907 0.000014592 0.000001463 17 6 0.000025733 -0.000003850 -0.000004126 18 6 -0.000036873 0.000007126 -0.000006772 19 6 -0.026548929 0.015511469 -0.024212454 20 6 0.000076473 -0.000038826 0.000069811 21 6 -0.000063006 0.000036140 -0.000128508 22 6 0.000403041 -0.000164880 -0.000155736 23 6 -0.000764404 0.000445716 -0.000701375 24 6 -0.000074489 -0.000029592 0.000460006 25 6 -0.000115962 0.000071648 -0.000039317 26 6 0.000021595 0.000007510 0.000005792 27 6 -0.000004447 -0.000005804 -0.000003523 28 6 -0.000005095 0.000001059 0.000003066 29 6 0.000002924 0.000002374 0.000000750 30 6 -0.000002027 -0.000002748 -0.000001079 31 6 -0.000000654 0.000000803 0.000001373 32 1 -0.000000509 0.000000933 0.000000762 33 1 -0.000002032 0.000003017 0.000003107 34 1 -0.000013351 -0.000020280 0.000002548 35 1 0.000006458 0.000005727 -0.000003549 36 1 0.000003648 0.000005378 -0.000000813 37 1 -0.000011372 0.000002619 -0.000010717 38 1 -0.000008379 0.000000652 0.000017780 39 1 0.000015247 -0.000004097 -0.000010552 40 1 -0.000011689 0.000003449 -0.000005460 41 1 0.000000856 0.000002006 0.000002036 42 1 -0.000000705 -0.000001962 -0.000001100 43 1 0.000000404 0.000000408 -0.000000082 44 1 -0.000011515 -0.000013935 0.000001696 45 1 0.000014809 0.000006297 0.000003439 46 1 0.000003721 0.000003071 -0.000003888 47 1 0.000004147 -0.000002895 0.000005402 48 1 -0.000005646 -0.000001318 -0.000003016 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138739 RMS 0.004665061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004794 RMS 0.002481826 Search for a local minimum. Step number 192 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312015 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31654 -0.00002 0.00000 -0.00002 -0.00002 3.31652 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58096 -0.00000 0.00000 -0.00000 -0.00000 2.58095 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57169 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55919 -0.00000 0.00000 -0.00000 -0.00000 2.55919 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50379 0.00000 0.00000 0.00000 0.00000 2.50379 R11 2.57878 -0.00000 0.00000 -0.00000 -0.00000 2.57878 R12 2.49802 0.00000 0.00000 0.00000 0.00000 2.49802 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61739 0.00000 0.00000 0.00000 0.00000 2.61739 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94980 -0.00000 0.00000 -0.00000 -0.00000 2.94980 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97288 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91131 -0.00000 0.00000 -0.00000 -0.00000 2.91131 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78236 0.00005 0.00000 0.00007 0.00007 2.78243 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65637 -0.00012 0.00000 -0.00014 -0.00014 2.65623 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64242 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 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Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032639 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.385700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012735 7.923578 6.658892 2 9 0 -2.050527 10.792653 2.834694 3 9 0 2.376198 9.528220 -0.065131 4 8 0 1.080407 8.396919 4.427562 5 7 0 1.116814 11.147109 5.106292 6 7 0 2.112303 10.852877 5.986306 7 7 0 2.784389 12.455821 4.520721 8 7 0 -0.512351 7.354992 6.481607 9 7 0 3.797181 4.318264 12.037733 10 6 0 3.081769 11.665843 5.592972 11 6 0 1.544062 12.095614 4.239214 12 6 0 -0.120573 10.396297 5.121489 13 6 0 -0.069994 9.166404 4.161581 14 6 0 -1.365309 8.292809 4.345657 15 6 0 -1.340465 7.064133 3.416580 16 6 0 -1.496231 7.844250 5.779100 17 6 0 -2.218271 7.248110 8.039252 18 6 0 -0.891558 7.016898 7.770132 19 6 0 3.001074 4.783500 11.311510 20 6 0 0.107366 6.452803 8.693117 21 6 0 -0.130094 6.386980 10.076963 22 6 0 0.811864 5.839591 10.936725 23 6 0 2.026064 5.348906 10.426676 24 6 0 2.277905 5.419721 9.046904 25 6 0 1.327415 5.965890 8.194070 26 6 0 0.044170 9.657290 2.718862 27 6 0 1.171562 9.351663 1.950754 28 6 0 1.279167 9.838354 0.653642 29 6 0 0.299170 10.633893 0.072346 30 6 0 -0.830452 10.947227 0.827772 31 6 0 -0.934931 10.457308 2.121709 32 1 0 4.035651 11.695487 6.100980 33 1 0 0.925041 12.479072 3.440574 34 1 0 0.968617 8.014017 5.317444 35 1 0 -2.229383 8.913919 4.097594 36 1 0 -2.764532 7.040808 8.947313 37 1 0 -1.050937 6.784593 10.490652 38 1 0 0.621237 5.796065 12.003512 39 1 0 3.215961 5.044565 8.652438 40 1 0 1.520323 6.014794 7.128979 41 1 0 1.961414 8.746360 2.374162 42 1 0 0.425261 10.994855 -0.941605 43 1 0 -1.629513 11.563291 0.431585 44 1 0 -0.947103 11.054361 4.848814 45 1 0 -0.262152 10.057495 6.148029 46 1 0 -0.443753 6.472791 3.611451 47 1 0 -2.221821 6.438848 3.582361 48 1 0 -1.329063 7.377773 2.369974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876672 0.000000 3 F 8.765157 5.440926 0.000000 4 O 4.685797 4.252001 4.810739 0.000000 5 N 5.463963 3.913802 5.563315 2.832939 0.000000 6 N 5.941311 5.221631 6.200342 3.086457 1.360880 7 N 7.662875 5.383793 5.455961 4.403058 2.199188 8 N 2.570338 5.242468 7.478397 2.800284 4.350382 9 N 9.397083 12.681062 13.253006 9.051574 10.092689 10 C 7.230747 5.891605 6.089449 4.006181 2.089734 11 C 6.635143 4.073260 5.080487 3.732398 1.354262 12 C 4.103967 3.018485 5.821379 2.433393 1.447438 13 C 4.054738 2.885797 4.896924 1.409353 2.494832 14 C 2.863809 3.000292 5.914404 2.449301 3.858307 15 C 3.748029 3.839875 5.657528 2.942622 5.056090 16 C 1.755025 4.203552 7.210167 2.961615 4.264922 17 C 1.729977 6.299154 9.591093 5.024474 5.909927 18 C 2.560530 6.321241 8.853040 4.118965 5.309260 19 C 8.226350 11.553571 12.342236 8.008401 9.085741 20 C 4.004532 7.603415 9.555768 4.787625 5.993397 21 C 4.727997 8.691862 10.909214 6.117262 6.994367 22 C 6.104949 9.918115 11.708713 6.998660 7.890290 23 C 6.798134 10.192702 11.298995 6.795147 7.921640 24 C 6.321611 9.284141 9.995930 5.624591 7.048371 25 C 5.002621 7.964361 9.055636 4.489710 6.035210 26 C 5.279608 2.385418 3.633956 2.362621 3.011636 27 C 6.458664 3.638634 2.355019 2.656017 3.630985 28 C 7.625603 4.093230 1.347701 4.044714 4.643844 29 C 7.854751 3.629992 2.357003 4.958053 5.125675 30 C 6.921472 2.353765 3.618489 4.807696 4.705054 31 C 5.596704 1.365781 4.075420 3.691036 3.686898 32 H 8.013632 6.966010 6.743275 4.734379 3.132049 33 H 6.827604 3.473485 4.806595 4.202648 2.141383 34 H 4.202240 4.795842 5.765953 0.975193 3.143695 35 H 2.855637 2.270804 6.238351 3.366137 4.147486 36 H 2.465311 7.207653 10.669512 6.086932 6.832277 37 H 4.452900 8.699277 11.432292 6.625955 7.260993 38 H 6.804191 10.778285 12.753863 8.023110 8.743621 39 H 7.145600 9.727412 9.838921 5.800728 7.363600 40 H 4.940956 7.349815 8.051826 3.628457 5.531251 41 H 6.616498 4.527148 2.594899 2.261579 3.733830 42 H 8.889326 4.520049 2.593335 6.000537 6.089211 43 H 7.344397 2.558529 4.520394 5.773856 5.437684 44 H 4.164735 2.311431 6.125381 3.369012 2.081982 45 H 3.518564 3.836265 6.770848 2.742259 2.043042 46 H 4.241621 4.674000 5.550228 2.586769 5.149677 47 H 3.506425 4.420856 6.632511 3.931045 5.969638 48 H 4.639771 3.521063 4.927791 3.328344 5.260955 6 7 8 9 10 6 N 0.000000 7 N 2.273559 0.000000 8 N 4.401060 6.382166 0.000000 9 N 9.064202 11.124345 7.659264 0.000000 10 C 1.324949 1.364633 5.682500 9.799677 0.000000 11 C 2.218022 1.321895 5.632998 11.241913 2.093300 12 C 2.437644 3.611283 3.354542 10.006284 3.476929 13 C 3.306998 4.369984 2.976477 10.024634 4.269624 14 C 4.619466 5.880588 2.483812 10.080494 5.719236 15 C 5.734080 6.877779 3.188222 10.404782 6.743038 16 C 4.702796 6.416683 1.304189 8.923187 5.966347 17 C 5.996899 8.032865 2.312540 7.794710 7.320592 18 C 5.188444 7.324831 1.385064 6.890523 6.491536 19 C 8.123118 10.248233 6.502668 1.173725 8.948454 20 C 5.541412 7.785343 2.467543 5.418251 6.755276 21 C 6.458022 8.729082 3.742960 4.852596 7.634699 22 C 7.164553 9.424991 4.888564 3.526864 8.225167 23 C 7.072342 9.271656 5.102108 2.606642 8.023896 24 C 6.238098 8.381502 4.255767 3.530788 7.182610 25 C 5.419678 7.598386 2.871737 4.856765 6.506376 26 C 4.047566 4.311296 4.446183 11.376803 4.639159 27 C 4.407303 4.340708 5.229808 11.574806 4.719118 28 C 5.491873 4.906233 6.583449 12.899974 5.566512 29 C 6.189533 5.411448 7.244887 13.974754 6.267781 30 C 5.939627 5.383382 6.706056 13.821048 6.207174 31 C 4.937328 4.856197 5.367649 12.586035 5.444639 32 H 2.102953 2.154294 6.298341 9.472345 1.081130 33 H 3.245743 2.150450 6.129452 12.196685 3.153670 34 H 3.132813 4.864301 1.995710 8.174451 4.228139 35 H 5.116348 6.153212 3.325954 10.976580 6.165839 36 H 6.861702 8.927913 3.354212 7.747194 8.174460 37 H 6.844425 9.083647 4.085079 5.655129 8.055627 38 H 8.000087 10.248109 5.848650 3.503096 9.033467 39 H 6.485585 8.496120 4.893965 3.510777 7.295180 40 H 5.006315 7.063123 2.519322 5.670817 6.060675 41 H 4.184228 4.364070 4.992648 10.787154 4.487684 42 H 7.131775 6.126738 8.320565 14.980318 7.085757 43 H 6.735042 6.082777 7.453898 14.718767 6.989035 44 H 3.270236 3.999471 4.066983 10.934523 4.142401 45 H 2.509347 4.204939 2.734483 9.170909 3.751890 46 H 5.599867 6.858887 3.003461 9.676246 6.582060 47 H 6.636808 7.883313 3.488156 10.593327 7.713112 48 H 6.082532 6.879882 4.192024 11.362418 6.944832 11 12 13 14 15 11 C 0.000000 12 C 2.537143 0.000000 13 C 3.345367 1.560968 0.000000 14 C 4.789269 2.564361 1.573179 0.000000 15 C 5.857732 3.936772 2.566839 1.540599 0.000000 16 C 5.448736 2.972850 2.529548 1.507682 2.492859 17 C 7.217598 4.777526 4.830246 3.932122 4.708873 18 C 6.647780 4.362347 4.279835 3.685026 4.376890 19 C 10.276539 8.919895 8.931002 8.938885 9.294093 20 C 7.330939 5.325376 5.284875 4.945180 5.505613 21 C 8.334903 6.374279 6.536096 6.164885 6.803252 22 C 9.194051 7.446474 7.599206 7.362101 7.917361 23 C 9.167065 7.630807 7.630083 7.559548 7.963477 24 C 8.259537 6.777012 6.589131 6.605253 6.891824 25 C 7.298036 5.582646 5.334511 5.241717 5.581051 26 C 3.241384 2.519105 1.528214 2.548509 3.021338 27 C 3.592364 3.579726 2.542349 3.645881 3.700232 28 C 4.245199 4.715106 3.818034 4.797180 4.710902 29 C 4.587937 5.072128 4.360235 5.149014 5.159020 30 C 4.312197 4.386736 3.855373 4.439315 4.694726 31 C 3.648736 3.108952 2.564298 3.133086 3.654420 32 H 3.135967 4.463350 5.197486 6.620404 7.586703 33 H 1.080765 2.873453 3.533230 4.856921 5.869809 34 H 4.260652 2.626784 1.934614 2.543483 3.138060 35 H 4.937826 2.773605 2.175040 1.092673 2.162328 36 H 8.141330 5.734698 5.889137 4.969967 5.711176 37 H 8.603571 6.537423 6.833185 6.335180 7.085511 38 H 10.040928 8.311116 8.563461 8.295953 8.898970 39 H 8.484638 7.227800 6.924944 7.077252 7.228684 40 H 6.732583 5.091181 4.611638 4.611194 4.802825 41 H 3.856177 3.821619 2.738234 3.893532 3.849536 42 H 5.413342 6.116970 5.443438 6.201801 6.128796 43 H 4.985277 5.063000 4.700004 5.107427 5.407048 44 H 2.767982 1.091124 2.192257 2.837998 4.257692 45 H 3.325644 1.090237 2.185623 2.753111 4.193303 46 H 5.996802 4.216464 2.774507 2.168130 1.091673 47 H 6.827322 4.737675 3.522132 2.180230 1.093276 48 H 5.831546 4.259434 2.827421 2.177597 1.092650 16 17 18 19 20 16 C 0.000000 17 C 2.446428 0.000000 18 C 2.239274 1.373336 0.000000 19 C 7.758963 6.635024 5.716818 0.000000 20 C 3.605432 2.543352 1.472397 4.244538 0.000000 21 C 4.739366 3.042087 2.509600 3.728199 1.405614 22 C 5.995586 4.422781 3.783518 2.459356 2.430252 23 C 6.342970 5.226964 4.283916 1.432920 2.811622 24 C 5.549863 4.957213 3.771818 2.460933 2.429745 25 C 4.163327 3.773586 2.491622 3.730632 1.405223 26 C 3.876210 6.263332 5.776035 10.311678 6.779708 27 C 4.903636 7.279128 6.600966 10.575395 7.415886 28 C 6.160325 8.572553 7.957204 11.920850 8.801603 29 C 6.600955 9.015133 8.588154 12.955547 9.583109 30 C 5.881103 8.222830 7.977943 12.750720 9.107304 31 C 4.529861 6.852972 6.613848 11.495072 7.765684 32 H 6.748137 7.915023 6.996617 8.717542 7.045306 33 H 5.728249 7.641414 7.202808 11.201936 8.035777 34 H 2.513448 4.260411 3.235765 7.106050 3.817631 35 H 2.123479 4.279218 4.344652 9.821335 5.712820 36 H 3.505950 1.079793 2.212321 6.627751 2.942476 37 H 4.849730 2.754429 2.735068 4.593145 2.163997 38 H 6.886366 5.087887 4.658378 2.677271 3.413808 39 H 6.188623 5.895972 4.641150 2.680484 3.412939 40 H 3.777390 4.040637 2.689323 4.604592 2.152864 41 H 4.935860 7.197761 6.344051 9.831650 6.973313 42 H 7.667224 10.083757 9.667084 13.976930 10.656414 43 H 6.514979 8.766072 8.664210 13.630138 9.868472 44 H 3.387003 5.126627 4.983803 9.832509 6.088095 45 H 2.560765 3.910981 3.503227 8.070019 4.428072 46 H 2.772600 4.832748 4.217963 8.602991 5.111503 47 H 2.706898 4.529768 4.431836 9.474099 5.616505 48 H 3.444950 5.740053 5.429857 10.267979 6.549888 21 22 23 24 25 21 C 0.000000 22 C 1.387844 0.000000 23 C 2.418453 1.405419 0.000000 24 C 2.791965 2.428372 1.404354 0.000000 25 C 2.418044 2.793546 2.419362 1.388905 0.000000 26 C 8.054001 9.093813 9.049888 7.936666 6.726890 27 C 8.747510 9.654621 9.412412 8.187766 7.103995 28 C 10.133951 11.043109 10.780779 9.537748 8.476813 29 C 10.877173 11.886249 11.752676 10.566252 9.423902 30 C 10.336047 11.444477 11.473440 10.381201 9.150544 31 C 8.972257 10.103421 10.189983 9.146471 7.884454 32 H 7.832120 8.250378 7.939092 7.152159 6.674118 33 H 9.070201 10.014379 10.042766 9.115680 8.073362 34 H 5.148537 6.027355 5.858776 4.727946 3.549441 35 H 6.822410 8.091624 8.418754 7.551207 6.174366 36 H 2.940045 4.265125 5.291584 5.297548 4.297309 37 H 1.084983 2.135893 3.396060 3.876657 3.406043 38 H 2.150644 1.084559 2.158680 3.409943 3.878063 39 H 3.876524 3.410237 2.157870 1.084572 2.150708 40 H 3.398971 3.877052 3.402056 2.146271 1.083523 41 H 8.323114 9.115276 8.740130 7.462720 6.481073 42 H 11.956160 12.954572 12.793637 11.588129 10.467327 43 H 11.048790 12.209792 12.324109 11.279853 10.016511 44 H 7.055883 8.206732 8.514956 7.731352 6.500516 45 H 5.378349 6.471154 6.761181 6.030283 4.842958 46 H 6.473685 7.459032 7.335558 6.169322 4.939067 47 H 6.823332 7.978034 8.128785 7.151739 5.838546 48 H 7.862370 8.963191 8.960113 7.837447 6.555180 26 27 28 29 30 26 C 0.000000 27 C 1.398003 0.000000 28 C 2.413118 1.389585 0.000000 29 C 2.832459 2.435898 1.389670 0.000000 30 C 2.450535 2.795527 2.389647 1.394594 0.000000 31 C 1.398306 2.385160 2.727738 2.398765 1.387519 32 H 5.614703 5.560656 6.381272 7.171660 7.214262 33 H 3.042903 3.472899 3.855617 3.891190 3.500719 34 H 3.210542 3.628373 5.017539 5.901099 5.656635 35 H 2.760895 4.045611 5.002530 5.055147 4.096716 36 H 7.316310 8.353726 9.641719 10.052939 9.215624 37 H 8.357773 9.190169 10.560379 11.188431 10.523658 38 H 10.072079 10.677222 12.066172 12.878704 12.391086 39 H 8.157500 8.224550 9.524301 10.647358 10.603785 40 H 5.907278 6.170117 7.523813 8.521934 8.340278 41 H 2.150451 1.081449 2.148976 3.409427 3.876809 42 H 3.915780 3.409221 2.147432 1.083647 2.170203 43 H 3.415507 3.878814 3.388972 2.170863 1.083973 44 H 2.733335 3.973245 4.902490 4.954254 4.024159 45 H 3.466004 4.491198 5.710689 6.128722 5.423995 46 H 3.343025 3.695276 4.800428 5.512891 5.283841 47 H 4.029728 4.760428 5.691305 6.022790 5.463437 48 H 2.683969 3.213272 3.975314 4.304946 3.920204 31 32 33 34 35 31 C 0.000000 32 H 6.486476 0.000000 33 H 3.047364 4.167453 0.000000 34 H 4.450381 4.855291 4.843682 0.000000 35 H 2.821663 7.141521 4.805453 3.539076 0.000000 36 H 7.849127 8.718380 8.573905 5.297121 5.226347 37 H 9.140104 8.322228 9.275515 5.687896 6.840610 38 H 11.036253 9.016722 10.866406 7.052906 8.963848 39 H 9.443416 7.170536 9.363959 4.999038 8.085188 40 H 7.130004 6.297136 7.466296 2.753712 5.626234 41 H 3.373409 5.185459 4.018014 3.191377 4.534432 42 H 3.394550 7.945049 4.653619 6.953872 6.063907 43 H 2.135921 8.015834 4.051964 6.574135 4.562745 44 H 2.791724 5.177528 2.741872 3.623988 2.605775 45 H 4.101675 4.599602 3.821488 2.525959 3.063013 46 H 4.282168 7.317061 6.162646 2.698255 3.063317 47 H 4.465156 8.551704 6.812279 3.958606 2.528142 48 H 3.114565 7.832191 5.678946 3.791005 2.480926 36 37 38 39 40 36 H 0.000000 37 H 2.320334 0.000000 38 H 4.727914 2.462133 0.000000 39 H 6.311754 4.961164 4.304305 0.000000 40 H 4.766448 4.301722 4.961579 2.477390 0.000000 41 H 8.273440 8.876948 10.159956 7.395534 5.501300 42 H 11.117553 12.272000 13.951411 11.629257 9.546439 43 H 9.708695 11.151481 13.123881 11.556592 9.249993 44 H 6.017421 7.076160 9.016600 8.241135 6.056779 45 H 4.816462 5.494765 7.295673 6.595362 4.525805 46 H 5.846374 6.912981 8.486392 6.391001 4.054672 47 H 5.425828 7.015340 8.911337 7.564336 5.173196 48 H 6.740587 8.147062 9.955426 8.097558 5.711816 41 42 43 44 45 41 H 0.000000 42 H 4.290665 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.462089 5.951124 4.498511 0.000000 45 H 4.572242 7.184295 6.067523 1.775066 0.000000 46 H 3.533388 6.475691 6.118068 4.772338 4.395147 47 H 4.927861 6.944819 6.044678 4.952955 4.849491 48 H 3.563747 5.208407 4.622357 4.450600 4.753200 46 47 48 46 H 0.000000 47 H 1.778629 0.000000 48 H 1.773141 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319412 0.0727076 0.0650480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9927347952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9341042757 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000515 -0.000243 0.000371 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157181 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000972 -0.000012424 0.000009661 2 9 -0.000000565 0.000000188 0.000002141 3 9 -0.000002015 0.000001335 0.000002532 4 8 -0.000000095 0.000006062 0.000026773 5 7 -0.000016432 0.000021353 0.000001058 6 7 0.000007850 -0.000013609 -0.000010682 7 7 -0.000003037 -0.000002293 -0.000001104 8 7 0.000000686 -0.000012251 -0.000005084 9 7 -0.015868648 0.009271722 -0.014472953 10 6 0.000000776 -0.000001033 0.000000629 11 6 -0.000001619 0.000006306 0.000001280 12 6 0.000004305 -0.000001720 -0.000007756 13 6 0.000005338 -0.000013412 0.000001234 14 6 -0.000010159 0.000003545 -0.000008726 15 6 -0.000003555 -0.000001672 -0.000000380 16 6 0.000009585 0.000005489 0.000002998 17 6 -0.000012849 0.000008161 0.000003426 18 6 0.000021591 -0.000007392 0.000003039 19 6 0.015523513 -0.009069848 0.014159947 20 6 -0.000044012 0.000025526 -0.000040713 21 6 0.000029462 -0.000037778 0.000072250 22 6 -0.000235787 0.000098288 0.000091382 23 6 0.000446308 -0.000262069 0.000410261 24 6 0.000042858 0.000015974 -0.000268811 25 6 0.000077154 -0.000019998 0.000026038 26 6 0.000018399 0.000006900 0.000002665 27 6 -0.000002960 -0.000007681 -0.000002132 28 6 0.000003139 -0.000000921 -0.000001808 29 6 0.000001214 0.000002879 0.000001390 30 6 -0.000001064 -0.000003087 -0.000001441 31 6 0.000001829 0.000000524 -0.000000473 32 1 -0.000000830 0.000000865 0.000000808 33 1 -0.000001875 0.000003598 0.000002818 34 1 -0.000004966 -0.000010408 -0.000012456 35 1 0.000005792 0.000007164 -0.000003233 36 1 -0.000000697 0.000006419 0.000003164 37 1 0.000003801 -0.000007437 0.000006017 38 1 0.000004063 -0.000000661 -0.000010442 39 1 -0.000008619 0.000003422 0.000006596 40 1 0.000006249 -0.000004685 0.000003253 41 1 0.000001714 0.000002336 0.000000470 42 1 -0.000000716 -0.000001994 -0.000000683 43 1 0.000000591 0.000000329 0.000000083 44 1 -0.000012213 -0.000014274 0.000001222 45 1 0.000015860 0.000008978 0.000005686 46 1 0.000003756 0.000003314 -0.000004868 47 1 0.000003761 -0.000004378 0.000003603 48 1 -0.000005911 0.000000352 0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868648 RMS 0.002727942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393193 RMS 0.001451276 Search for a local minimum. Step number 193 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312000 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 0.00001 0.00000 0.00002 0.00002 3.31654 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58095 0.00000 0.00000 0.00000 0.00000 2.58096 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84283 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57169 R8 2.55919 0.00000 0.00000 0.00000 0.00000 2.55919 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50379 R11 2.57878 0.00000 0.00000 0.00000 0.00000 2.57878 R12 2.49802 -0.00000 0.00000 -0.00000 -0.00000 2.49802 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61739 -0.00000 0.00000 -0.00000 -0.00000 2.61739 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94980 0.00000 0.00000 0.00000 0.00000 2.94980 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97288 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91131 0.00000 0.00000 0.00000 0.00000 2.91131 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78243 -0.00003 0.00000 -0.00007 -0.00007 2.78236 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65623 0.00007 0.00000 0.00015 0.00015 2.65637 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86818 0.00000 0.00000 0.00000 0.00000 1.86819 A3 1.91206 0.00000 0.00000 0.00000 0.00000 1.91206 A4 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A5 2.26494 0.00000 0.00000 0.00000 0.00000 2.26494 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78653 A8 1.96724 -0.00001 0.00000 -0.00001 -0.00001 1.96723 A9 2.01419 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14234 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95470 0.00000 0.00000 0.00000 0.00000 1.95470 A16 1.90934 -0.00000 0.00000 -0.00000 -0.00000 1.90934 A17 1.85678 -0.00000 0.00000 -0.00000 -0.00000 1.85677 A18 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A19 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A20 1.90113 0.00000 0.00000 0.00000 0.00000 1.90113 A21 1.91833 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92497 0.00000 0.00000 0.00001 0.00001 1.92498 A23 1.86771 0.00000 0.00000 0.00000 0.00000 1.86771 A24 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A25 1.90697 0.00000 0.00000 0.00000 0.00000 1.90697 A26 1.92874 -0.00000 0.00000 -0.00001 -0.00001 1.92873 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92619 0.00000 0.00000 0.00001 0.00001 1.92620 A29 1.88483 -0.00000 0.00000 -0.00000 -0.00000 1.88483 A30 1.91504 -0.00000 0.00000 -0.00001 -0.00001 1.91504 A31 1.90624 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89262 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98101 0.00000 0.00000 0.00000 0.00000 1.98101 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16306 A42 1.93159 -0.00001 0.00000 -0.00002 -0.00002 1.93158 A43 2.11022 0.00000 0.00000 0.00000 0.00000 2.11023 A44 2.24106 0.00001 0.00000 0.00001 0.00001 2.24107 A45 1.98853 0.00001 0.00000 0.00002 0.00002 1.98855 A46 2.08397 -0.00000 0.00000 -0.00001 -0.00001 2.08396 A47 2.21063 -0.00001 0.00000 -0.00001 -0.00001 2.21062 A48 2.11821 -0.00002 0.00000 -0.00004 -0.00004 2.11817 A49 2.09343 -0.00002 0.00000 -0.00005 -0.00005 2.09338 A50 2.07155 0.00004 0.00000 0.00009 0.00009 2.07164 A51 2.11030 0.00001 0.00000 0.00003 0.00003 2.11033 A52 2.09624 0.00000 0.00000 0.00000 0.00000 2.09625 A53 2.07645 -0.00002 0.00000 -0.00003 -0.00003 2.07641 A54 2.09354 -0.00004 0.00000 -0.00009 -0.00009 2.09345 A55 2.10120 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 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0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05064 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14454 0.00000 0.00000 0.00001 0.00001 3.14455 D1 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00044 D2 3.13294 -0.00000 0.00000 -0.00001 -0.00001 3.13294 D3 0.00753 -0.00000 0.00000 -0.00000 -0.00000 0.00753 D4 -3.10946 -0.00000 0.00000 -0.00001 -0.00001 -3.10947 D5 1.16447 0.00001 0.00000 0.00002 0.00002 1.16449 D6 -0.95111 0.00001 0.00000 0.00002 0.00002 -0.95109 D7 -3.04985 0.00001 0.00000 0.00002 0.00002 -3.04982 D8 0.01097 0.00000 0.00000 0.00000 0.00000 0.01097 D9 3.06157 -0.00000 0.00000 -0.00001 -0.00001 3.06156 D10 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0.00000 0.00000 0.01296 D29 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 D30 0.90253 0.00001 0.00000 0.00003 0.00003 0.90256 D31 3.02317 0.00002 0.00000 0.00003 0.00003 3.02320 D32 -1.14198 0.00001 0.00000 0.00003 0.00003 -1.14195 D33 3.03283 0.00001 0.00000 0.00003 0.00003 3.03286 D34 -1.12972 0.00002 0.00000 0.00003 0.00003 -1.12968 D35 0.98832 0.00001 0.00000 0.00003 0.00003 0.98835 D36 -1.15593 0.00001 0.00000 0.00003 0.00003 -1.15591 D37 0.96470 0.00002 0.00000 0.00003 0.00003 0.96474 D38 3.08274 0.00001 0.00000 0.00003 0.00003 3.08276 D39 -1.01845 0.00000 0.00000 0.00000 0.00000 -1.01845 D40 1.10915 -0.00000 0.00000 -0.00000 -0.00000 1.10915 D41 -3.10797 0.00000 0.00000 0.00000 0.00000 -3.10797 D42 -3.13510 -0.00000 0.00000 -0.00000 -0.00000 -3.13510 D43 -1.00750 -0.00000 0.00000 -0.00000 -0.00000 -1.00750 D44 1.05856 -0.00000 0.00000 -0.00000 -0.00000 1.05856 D45 1.04317 -0.00000 0.00000 -0.00000 -0.00000 1.04317 D46 -3.11242 -0.00000 0.00000 -0.00000 -0.00000 -3.11242 D47 -1.04636 -0.00000 0.00000 -0.00000 -0.00000 -1.04636 D48 -0.03494 0.00000 0.00000 0.00001 0.00001 -0.03493 D49 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D50 2.04129 0.00000 0.00000 0.00001 0.00001 2.04130 D51 -1.06400 0.00000 0.00000 0.00000 0.00000 -1.06400 D52 -2.13127 0.00000 0.00000 0.00001 0.00001 -2.13127 D53 1.04662 -0.00000 0.00000 -0.00000 -0.00000 1.04662 D54 0.99840 -0.00000 0.00000 -0.00001 -0.00001 0.99840 D55 3.09734 -0.00000 0.00000 -0.00000 -0.00000 3.09734 D56 -1.08896 -0.00000 0.00000 -0.00000 -0.00000 -1.08897 D57 -1.13568 -0.00001 0.00000 -0.00001 -0.00001 -1.13570 D58 0.96326 -0.00001 0.00000 -0.00001 -0.00001 0.96325 D59 3.06014 -0.00001 0.00000 -0.00001 -0.00001 3.06013 D60 3.07511 -0.00000 0.00000 -0.00001 -0.00001 3.07510 D61 -1.10913 -0.00000 0.00000 -0.00001 -0.00001 -1.10914 D62 0.98774 -0.00000 0.00000 -0.00001 -0.00001 0.98774 D63 2.35447 0.00001 0.00000 0.00001 0.00001 2.35448 D64 -0.79619 0.00000 0.00000 0.00000 0.00000 -0.79618 D65 -1.78760 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D84 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D85 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D86 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D87 -3.11399 -0.00000 0.00000 -0.00000 -0.00000 -3.11399 D88 0.01751 -0.00000 0.00000 -0.00000 -0.00000 0.01751 D89 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D90 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D91 0.00965 -0.00000 0.00000 -0.00000 -0.00000 0.00965 D92 -3.12906 -0.00000 0.00000 -0.00000 -0.00000 -3.12906 D93 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D94 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D95 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00567 D96 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13944 -0.00000 0.00000 -0.00000 -0.00000 3.13944 D100 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D101 -3.10825 -0.00000 0.00000 -0.00001 -0.00001 -3.10826 D102 0.02100 -0.00000 0.00000 -0.00001 -0.00001 0.02099 D103 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D104 3.12814 -0.00000 0.00000 -0.00000 -0.00000 3.12814 D105 -0.02615 0.00000 0.00000 0.00001 0.00001 -0.02615 D106 3.10566 0.00000 0.00000 0.00001 0.00001 3.10567 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00237 -0.00000 0.00000 -0.00000 -0.00000 0.00237 D111 0.01287 0.00000 0.00000 0.00000 0.00000 0.01287 D112 -3.12681 -0.00000 0.00000 -0.00000 -0.00000 -3.12681 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D115 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D116 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D119 -3.13995 -0.00000 0.00000 -0.00000 -0.00000 -3.13995 D120 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D121 3.13357 0.00000 0.00000 0.00000 0.00000 3.13357 D122 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D123 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032677 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.637028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012190 7.923130 6.659510 2 9 0 -2.050428 10.792284 2.835301 3 9 0 2.376092 9.528117 -0.064949 4 8 0 1.080789 8.396747 4.427874 5 7 0 1.117062 11.146958 5.106581 6 7 0 2.112680 10.852776 5.986468 7 7 0 2.784467 12.455805 4.520838 8 7 0 -0.511778 7.354698 6.482051 9 7 0 3.779889 4.328876 12.021134 10 6 0 3.082038 11.665823 5.593035 11 6 0 1.544135 12.095515 4.239471 12 6 0 -0.120258 10.396047 5.121907 13 6 0 -0.069684 9.166159 4.161990 14 6 0 -1.364936 8.292486 4.346168 15 6 0 -1.340096 7.063815 3.417085 16 6 0 -1.495726 7.843905 5.779617 17 6 0 -2.217617 7.247700 8.039807 18 6 0 -0.890899 7.016571 7.770589 19 6 0 3.001666 4.783593 11.311329 20 6 0 0.108089 6.452536 8.693485 21 6 0 -0.129370 6.386662 10.077408 22 6 0 0.812557 5.839368 10.937135 23 6 0 2.026961 5.348727 10.426916 24 6 0 2.278784 5.419620 9.046913 25 6 0 1.328200 5.965732 8.194275 26 6 0 0.044325 9.657052 2.719263 27 6 0 1.171663 9.351490 1.951049 28 6 0 1.279114 9.838186 0.653927 29 6 0 0.299011 10.633664 0.072723 30 6 0 -0.830557 10.946931 0.828256 31 6 0 -0.934880 10.457009 2.122204 32 1 0 4.035979 11.695528 6.100928 33 1 0 0.924988 12.478948 3.440916 34 1 0 0.969095 8.013822 5.317750 35 1 0 -2.229063 8.913551 4.098178 36 1 0 -2.763812 7.040361 8.947903 37 1 0 -1.050237 6.784190 10.491113 38 1 0 0.621960 5.795796 12.003913 39 1 0 3.216834 5.044567 8.652366 40 1 0 1.521010 6.014712 7.129173 41 1 0 1.961593 8.746237 2.374382 42 1 0 0.424982 10.994630 -0.941242 43 1 0 -1.629693 11.562945 0.432144 44 1 0 -0.946871 11.054044 4.849321 45 1 0 -0.261699 10.057232 6.148462 46 1 0 -0.443332 6.472527 3.611876 47 1 0 -2.221399 6.438473 3.582936 48 1 0 -1.328803 7.377463 2.370482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876639 0.000000 3 F 8.765153 5.440924 0.000000 4 O 4.685828 4.251989 4.810745 0.000000 5 N 5.464008 3.913758 5.563320 2.832953 0.000000 6 N 5.941389 5.221588 6.200302 3.086438 1.360882 7 N 7.662917 5.383730 5.455966 4.403080 2.199185 8 N 2.570344 5.242445 7.478419 2.800317 4.350434 9 N 9.370058 12.654950 13.231634 9.027198 10.069157 10 C 7.230818 5.891551 6.089411 4.006178 2.089734 11 C 6.635170 4.073203 5.080523 3.732435 1.354264 12 C 4.103999 3.018465 5.821386 2.433392 1.447434 13 C 4.054759 2.885781 4.896922 1.409354 2.494831 14 C 2.863812 3.000268 5.914392 2.449309 3.858310 15 C 3.748019 3.839861 5.657508 2.942632 5.056094 16 C 1.755035 4.203527 7.210167 2.961634 4.264951 17 C 1.729963 6.299120 9.591118 5.024525 5.910002 18 C 2.560512 6.321202 8.853065 4.119003 5.309327 19 C 8.225727 11.552969 12.341862 8.007909 9.085321 20 C 4.004478 7.603351 9.555795 4.787645 5.993456 21 C 4.727939 8.691840 10.909330 6.117365 6.994507 22 C 6.104820 9.918054 11.708859 6.998758 7.890412 23 C 6.798083 10.192646 11.299045 6.795158 7.921702 24 C 6.321524 9.283950 9.995762 5.624411 7.048278 25 C 5.002589 7.964254 9.055575 4.489635 6.035191 26 C 5.279613 2.385415 3.633951 2.362621 3.011623 27 C 6.458672 3.638635 2.355014 2.656022 3.630988 28 C 7.625599 4.093232 1.347697 4.044720 4.643843 29 C 7.854732 3.629995 2.357001 4.958056 5.125661 30 C 6.921446 2.353769 3.618487 4.807695 4.705029 31 C 5.596687 1.365783 4.075416 3.691032 3.686870 32 H 8.013718 6.965954 6.743213 4.734365 3.132049 33 H 6.827606 3.473429 4.806682 4.202705 2.141385 34 H 4.202282 4.795824 5.765950 0.975185 3.143729 35 H 2.855634 2.270772 6.238331 3.366141 4.147474 36 H 2.465303 7.207618 10.669538 6.086986 6.832355 37 H 4.452822 8.699234 11.432380 6.626046 7.261138 38 H 6.804060 10.778219 12.754004 8.023206 8.743755 39 H 7.145511 9.727206 9.838732 5.800528 7.363478 40 H 4.940905 7.349673 8.051743 3.628346 5.531184 41 H 6.616520 4.527148 2.594895 2.261590 3.733846 42 H 8.889302 4.520053 2.593334 6.000540 6.089199 43 H 7.344361 2.558534 4.520392 5.773853 5.437653 44 H 4.164727 2.311414 6.125404 3.369013 2.081979 45 H 3.518630 3.836260 6.770848 2.742245 2.043038 46 H 4.241622 4.673985 5.550209 2.586778 5.149688 47 H 3.506404 4.420844 6.632487 3.931055 5.969644 48 H 4.639753 3.521052 4.927767 3.328353 5.260950 6 7 8 9 10 6 N 0.000000 7 N 2.273559 0.000000 8 N 4.401129 6.382232 0.000000 9 N 9.042016 11.103706 7.632525 0.000000 10 C 1.324948 1.364634 5.682575 9.779481 0.000000 11 C 2.218026 1.321893 5.633053 11.219338 2.093303 12 C 2.437638 3.611276 3.354562 9.981034 3.476923 13 C 3.306979 4.369979 2.976495 9.999233 4.269609 14 C 4.619468 5.880585 2.483812 10.054080 5.719236 15 C 5.734076 6.877779 3.188219 10.379007 6.743034 16 C 4.702839 6.416713 1.304182 8.896295 5.966389 17 C 5.997021 8.032954 2.312562 7.767919 7.320714 18 C 5.188550 7.324921 1.385061 6.863460 6.491650 19 C 8.122773 10.247965 6.502061 1.147266 8.948209 20 C 5.541521 7.785450 2.467504 5.391223 6.755408 21 C 6.458231 8.729285 3.742983 4.826474 7.634938 22 C 7.164754 9.425208 4.888544 3.501670 8.225420 23 C 7.072446 9.271793 5.102065 2.579609 8.024045 24 C 6.238037 8.381466 4.255618 3.505570 7.182586 25 C 5.419688 7.598414 2.871664 4.830624 6.506415 26 C 4.047528 4.311272 4.446196 11.352035 4.639119 27 C 4.407264 4.340705 5.229831 11.551454 4.719082 28 C 5.491832 4.906222 6.583467 12.877102 5.566469 29 C 6.189490 5.411415 7.244894 13.951035 6.267729 30 C 5.939584 5.383331 6.706053 13.796208 6.207118 31 C 4.937286 4.856148 5.367646 12.560728 5.444587 32 H 2.102952 2.154295 6.298424 9.454204 1.081130 33 H 3.245748 2.150448 6.129498 12.173507 3.153673 34 H 3.132832 4.864346 1.995751 8.149524 4.228171 35 H 5.116344 6.153186 3.325950 10.949885 6.165825 36 H 6.861836 8.928009 3.354235 7.721199 8.174595 37 H 6.844653 9.083852 4.085095 5.630244 8.055881 38 H 8.000309 10.248345 5.848632 3.482048 9.033746 39 H 6.485481 8.496053 4.893824 3.489677 7.295115 40 H 5.006267 7.063102 2.519237 5.645871 6.060658 41 H 4.184196 4.364091 4.992683 10.764715 4.487662 42 H 7.131733 6.126705 8.320571 14.956967 7.085705 43 H 6.734999 6.082715 7.453888 14.693536 6.988976 44 H 3.270239 3.999465 4.066973 10.908943 4.142401 45 H 2.509345 4.204931 2.734504 9.145314 3.751885 46 H 5.599864 6.858901 3.003467 9.651241 6.582063 47 H 6.636813 7.883314 3.488143 10.567357 7.713114 48 H 6.082513 6.879868 4.192022 11.337005 6.944811 11 12 13 14 15 11 C 0.000000 12 C 2.537142 0.000000 13 C 3.345376 1.560968 0.000000 14 C 4.789270 2.564364 1.573183 0.000000 15 C 5.857740 3.936775 2.566843 1.540600 0.000000 16 C 5.448761 2.972865 2.529560 1.507683 2.492854 17 C 7.217662 4.777567 4.830276 3.932125 4.708866 18 C 6.647846 4.362369 4.279850 3.685014 4.376873 19 C 10.276176 8.919361 8.930461 8.938289 9.293514 20 C 7.331009 5.325373 5.284866 4.945138 5.505570 21 C 8.335054 6.374342 6.536156 6.164892 6.803256 22 C 9.194199 7.446499 7.599243 7.362072 7.917345 23 C 9.167156 7.630800 7.630073 7.559509 7.963437 24 C 8.259466 6.776865 6.588956 6.605079 6.891636 25 C 7.298037 5.582577 5.334429 5.241631 5.580962 26 C 3.241383 2.519107 1.528213 2.548505 3.021333 27 C 3.592393 3.579735 2.542352 3.645878 3.700223 28 C 4.245220 4.715114 3.818034 4.797170 4.710885 29 C 4.587933 5.072131 4.360231 5.148997 5.158997 30 C 4.312168 4.386734 3.855367 4.439295 4.694705 31 C 3.648704 3.108946 2.564290 3.133070 3.654406 32 H 3.135969 4.463344 5.197466 6.620405 7.586696 33 H 1.080765 2.873456 3.533255 4.856923 5.869825 34 H 4.260702 2.626793 1.934612 2.543487 3.138057 35 H 4.937801 2.773603 2.175040 1.092674 2.162331 36 H 8.141395 5.734741 5.889169 4.969973 5.711171 37 H 8.603718 6.537488 6.833233 6.335167 7.085485 38 H 10.041087 8.311150 8.563497 8.295919 8.898941 39 H 8.484540 7.227631 6.924753 7.077071 7.228495 40 H 6.732538 5.091068 4.611518 4.611079 4.802722 41 H 3.856228 3.821632 2.738241 3.893537 3.849535 42 H 5.413339 6.116973 5.443434 6.201782 6.128770 43 H 4.985233 5.062995 4.699996 5.107405 5.407024 44 H 2.767975 1.091124 2.192256 2.837982 4.257682 45 H 3.325640 1.090237 2.185624 2.753129 4.193317 46 H 5.996824 4.216466 2.774508 2.168132 1.091673 47 H 6.827328 4.737681 3.522138 2.180234 1.093277 48 H 5.831544 4.259433 2.827422 2.177593 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446435 0.000000 18 C 2.239256 1.373346 0.000000 19 C 7.758343 6.634425 5.716213 0.000000 20 C 3.605379 2.543322 1.472362 4.243968 0.000000 21 C 4.739355 3.042035 2.509606 3.727704 1.405691 22 C 5.995526 4.422653 3.783462 2.459041 2.430270 23 C 6.342919 5.226933 4.283886 1.432346 2.811627 24 C 5.549713 4.957193 3.771757 2.460623 2.429762 25 C 4.163252 3.773608 2.491621 3.730143 1.405297 26 C 3.876213 6.263350 5.776044 10.311163 6.779700 27 C 4.903643 7.279157 6.600990 10.574944 7.415900 28 C 6.160325 8.572571 7.957221 11.920416 8.801616 29 C 6.600946 9.015132 8.588155 12.955074 9.583102 30 C 5.881088 8.222817 7.977930 12.750196 9.107276 31 C 4.529850 6.852964 6.613835 11.494524 7.765651 32 H 6.748186 7.915168 6.996752 8.717392 7.045470 33 H 5.728265 7.641448 7.202853 11.201540 8.035824 34 H 2.513471 4.260478 3.235817 7.105542 3.817661 35 H 2.123480 4.279210 4.344632 9.820725 5.712769 36 H 3.505961 1.079795 2.212337 6.627180 2.942462 37 H 4.849706 2.754364 2.735076 4.592719 2.164066 38 H 6.886306 5.087766 4.658333 2.677168 3.413840 39 H 6.188473 5.895954 4.641099 2.680390 3.412970 40 H 3.777293 4.040649 2.689320 4.604175 2.152930 41 H 4.935878 7.197809 6.344093 9.831242 6.973350 42 H 7.667212 10.083752 9.667084 13.976472 10.656407 43 H 6.514958 8.766044 8.664186 13.629592 9.868431 44 H 3.386988 5.126622 4.983787 9.831940 6.088055 45 H 2.560798 3.911045 3.503257 8.069450 4.428061 46 H 2.772601 4.832759 4.217962 8.602447 5.111480 47 H 2.706889 4.529742 4.431802 9.473494 5.616442 48 H 3.444943 5.740042 5.429840 10.267418 6.549849 21 22 23 24 25 21 C 0.000000 22 C 1.387764 0.000000 23 C 2.418517 1.405642 0.000000 24 C 2.792185 2.428775 1.404581 0.000000 25 C 2.418239 2.793768 2.419431 1.388827 0.000000 26 C 8.054062 9.093862 9.049885 7.936485 6.726807 27 C 8.747605 9.654725 9.412437 8.187589 7.103924 28 C 10.134043 11.043215 10.780809 9.537573 8.476742 29 C 10.877236 11.886314 11.752688 10.566071 9.423822 30 C 10.336078 11.444495 11.473428 10.381016 9.150454 31 C 8.972282 10.103424 10.189961 9.146285 7.884361 32 H 7.832405 8.250695 7.939283 7.152173 6.674183 33 H 9.070317 10.014488 10.042838 9.115596 8.073350 34 H 5.148652 6.027458 5.858787 4.727772 3.549370 35 H 6.822395 8.091563 8.418708 7.551042 6.174283 36 H 2.939964 4.264955 5.291560 5.297583 4.297365 37 H 1.084978 2.135797 3.396148 3.876874 3.406216 38 H 2.150591 1.084546 2.158893 3.410340 3.878272 39 H 3.876731 3.410634 2.158087 1.084559 2.150658 40 H 3.399145 3.877271 3.402151 2.146179 1.083521 41 H 8.323240 9.115422 8.740174 7.462551 6.481014 42 H 11.956225 12.954644 12.793653 11.587949 10.467248 43 H 11.048800 12.209781 12.324086 11.279667 10.016416 44 H 7.055895 8.206699 8.514921 7.731194 6.500429 45 H 5.378402 6.471151 6.761150 6.030134 4.842881 46 H 6.473720 7.459060 7.335533 6.169130 4.938982 47 H 6.823301 7.977973 8.128725 7.151556 5.838457 48 H 7.862381 8.963186 8.960081 7.837255 6.555090 26 27 28 29 30 26 C 0.000000 27 C 1.398003 0.000000 28 C 2.413116 1.389584 0.000000 29 C 2.832457 2.435898 1.389671 0.000000 30 C 2.450533 2.795529 2.389648 1.394593 0.000000 31 C 1.398304 2.385161 2.727737 2.398764 1.387518 32 H 5.614655 5.560604 6.381210 7.171592 7.214197 33 H 3.042935 3.472974 3.855689 3.891227 3.500715 34 H 3.210536 3.628370 5.017536 5.901093 5.656627 35 H 2.760886 4.045602 5.002512 5.055120 4.096686 36 H 7.316329 8.353757 9.641739 10.052937 9.215608 37 H 8.357814 9.190244 10.560446 11.188467 10.523663 38 H 10.072124 10.677322 12.066274 12.878764 12.391098 39 H 8.157300 8.224351 9.524105 10.647158 10.603582 40 H 5.907160 6.170016 7.523714 8.521824 8.340156 41 H 2.150452 1.081449 2.148976 3.409427 3.876810 42 H 3.915777 3.409221 2.147432 1.083647 2.170202 43 H 3.415505 3.878815 3.388973 2.170863 1.083973 44 H 2.733350 3.973268 4.902514 4.954274 4.024172 45 H 3.466007 4.491200 5.710692 6.128726 5.423998 46 H 3.343018 3.695265 4.800411 5.512871 5.283822 47 H 4.029725 4.760420 5.691286 6.022765 5.463414 48 H 2.683963 3.213260 3.975293 4.304919 3.920180 31 32 33 34 35 31 C 0.000000 32 H 6.486418 0.000000 33 H 3.047352 4.167454 0.000000 34 H 4.450371 4.855318 4.843739 0.000000 35 H 2.821639 7.141510 4.805423 3.539080 0.000000 36 H 7.849118 8.718543 8.573936 5.297191 5.226341 37 H 9.140107 8.322533 9.275617 5.688004 6.840573 38 H 11.036251 9.017072 10.866521 7.053008 8.963782 39 H 9.443213 7.170502 9.363855 4.998847 8.085015 40 H 7.129876 6.297144 7.466246 2.753598 5.626122 41 H 3.373410 5.185416 4.018106 3.191379 4.534431 42 H 3.394549 7.944980 4.653656 6.953866 6.063876 43 H 2.135921 8.015767 4.051934 6.574125 4.562711 44 H 2.791731 5.177530 2.741863 3.623989 2.605752 45 H 4.101677 4.599599 3.821485 2.525958 3.063037 46 H 4.282154 7.317059 6.162680 2.698248 3.063320 47 H 4.465143 8.551707 6.812288 3.958604 2.528151 48 H 3.114550 7.832164 5.678958 3.790999 2.480921 36 37 38 39 40 36 H 0.000000 37 H 2.320228 0.000000 38 H 4.727747 2.462058 0.000000 39 H 6.311787 4.961368 4.304716 0.000000 40 H 4.766491 4.301866 4.961785 2.477321 0.000000 41 H 8.273491 8.877054 10.160098 7.395341 5.501216 42 H 11.117547 12.272034 13.951477 11.629058 9.546332 43 H 9.708663 11.151463 13.123863 11.556389 9.249865 44 H 6.017417 7.076168 9.016573 8.240958 6.056651 45 H 4.816528 5.494835 7.295683 6.595190 4.525683 46 H 5.846388 6.912986 8.486407 6.390808 4.054579 47 H 5.425805 7.015273 8.911261 7.564157 5.173103 48 H 6.740576 8.147038 9.955408 8.097362 5.711712 41 42 43 44 45 41 H 0.000000 42 H 4.290665 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462113 5.951145 4.498519 0.000000 45 H 4.572244 7.184299 6.067526 1.775067 0.000000 46 H 3.533385 6.475667 6.118048 4.772329 4.395153 47 H 4.927859 6.944788 6.044652 4.952943 4.849512 48 H 3.563743 5.208376 4.622332 4.450591 4.753210 46 47 48 46 H 0.000000 47 H 1.778628 0.000000 48 H 1.773140 1.774394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320825 0.0727598 0.0650987 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8638702607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8052255181 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000558 0.000231 -0.000351 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120185 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002553 0.000003181 -0.000022805 2 9 0.000002198 0.000002086 -0.000002981 3 9 0.000005496 -0.000000370 -0.000003225 4 8 0.000004406 0.000015219 0.000013406 5 7 -0.000009506 0.000023614 0.000001407 6 7 0.000006388 -0.000008932 -0.000015146 7 7 0.000005226 0.000001913 -0.000000735 8 7 -0.000007329 -0.000001309 0.000000302 9 7 0.027138697 -0.015853131 0.024749686 10 6 -0.000001806 -0.000000298 -0.000001732 11 6 -0.000005053 0.000000502 0.000005742 12 6 -0.000002080 -0.000005831 -0.000005663 13 6 0.000000715 -0.000022148 0.000003581 14 6 -0.000009082 -0.000000421 -0.000005795 15 6 -0.000001863 0.000004016 -0.000003115 16 6 -0.000021893 0.000014369 0.000001392 17 6 0.000025783 -0.000003611 -0.000004032 18 6 -0.000036891 0.000007080 -0.000006799 19 6 -0.026548903 0.015511530 -0.024212447 20 6 0.000076458 -0.000038846 0.000069819 21 6 -0.000062985 0.000036196 -0.000128496 22 6 0.000403054 -0.000164862 -0.000155734 23 6 -0.000764380 0.000445773 -0.000701370 24 6 -0.000074470 -0.000029548 0.000460013 25 6 -0.000116046 0.000071447 -0.000039344 26 6 0.000021347 0.000007224 0.000005681 27 6 -0.000004326 -0.000005575 -0.000003433 28 6 -0.000005061 0.000001119 0.000003090 29 6 0.000002828 0.000002201 0.000000676 30 6 -0.000001956 -0.000002620 -0.000001025 31 6 -0.000000691 0.000000747 0.000001348 32 1 -0.000000504 0.000000923 0.000000753 33 1 -0.000001975 0.000002900 0.000003007 34 1 -0.000013066 -0.000019787 0.000002788 35 1 0.000006358 0.000005637 -0.000003426 36 1 0.000003600 0.000005152 -0.000000893 37 1 -0.000011337 0.000002696 -0.000010714 38 1 -0.000008385 0.000000638 0.000017778 39 1 0.000015245 -0.000004103 -0.000010552 40 1 -0.000011669 0.000003505 -0.000005455 41 1 0.000000804 0.000001910 0.000001995 42 1 -0.000000636 -0.000001837 -0.000001047 43 1 0.000000390 0.000000383 -0.000000092 44 1 -0.000011398 -0.000013782 0.000001712 45 1 0.000014636 0.000006190 0.000003380 46 1 0.000003700 0.000003050 -0.000003855 47 1 0.000004123 -0.000002871 0.000005368 48 1 -0.000005607 -0.000001317 -0.000003015 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138697 RMS 0.004665061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004797 RMS 0.002481826 Search for a local minimum. Step number 194 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312015 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31654 -0.00002 0.00000 -0.00002 -0.00002 3.31651 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58096 -0.00000 0.00000 -0.00000 -0.00000 2.58095 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57169 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55919 -0.00000 0.00000 -0.00000 -0.00000 2.55919 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50379 0.00000 0.00000 0.00000 0.00000 2.50379 R11 2.57878 -0.00000 0.00000 -0.00000 -0.00000 2.57878 R12 2.49802 0.00000 0.00000 0.00000 0.00000 2.49802 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61739 0.00000 0.00000 0.00000 0.00000 2.61739 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94980 -0.00000 0.00000 -0.00000 -0.00000 2.94980 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97288 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91131 -0.00000 0.00000 -0.00000 -0.00000 2.91131 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78236 0.00005 0.00000 0.00007 0.00007 2.78243 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65637 -0.00012 0.00000 -0.00014 -0.00014 2.65623 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86819 -0.00001 0.00000 -0.00001 -0.00001 1.86818 A3 1.91206 -0.00000 0.00000 -0.00000 -0.00000 1.91206 A4 2.10181 0.00000 0.00000 0.00001 0.00001 2.10181 A5 2.26494 -0.00000 0.00000 -0.00000 -0.00000 2.26493 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96723 0.00001 0.00000 0.00002 0.00002 1.96724 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A13 2.14234 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95470 0.00000 0.00000 0.00000 0.00000 1.95471 A16 1.90934 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A17 1.85677 0.00000 0.00000 0.00000 0.00000 1.85678 A18 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A19 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.90113 0.00000 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0.00001 2.09615 A58 2.09967 0.00001 0.00000 0.00001 0.00001 2.09968 A59 2.08737 -0.00002 0.00000 -0.00002 -0.00002 2.08735 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10875 -0.00002 0.00000 -0.00003 -0.00003 2.10872 A64 2.08063 -0.00000 0.00000 -0.00000 -0.00000 2.08063 A65 2.09378 0.00002 0.00000 0.00003 0.00003 2.09381 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13486 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 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0.00000 -0.00000 -0.00000 0.00902 D84 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D85 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D86 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D87 -3.11399 -0.00000 0.00000 -0.00000 -0.00000 -3.11399 D88 0.01751 -0.00000 0.00000 -0.00000 -0.00000 0.01751 D89 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D90 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D91 0.00965 -0.00000 0.00000 -0.00000 -0.00000 0.00964 D92 -3.12906 -0.00000 0.00000 -0.00000 -0.00000 -3.12906 D93 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D94 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D95 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D96 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D100 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D101 -3.10826 -0.00000 0.00000 -0.00000 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-0.00000 -3.13995 D120 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D121 3.13357 -0.00000 0.00000 -0.00000 -0.00000 3.13357 D122 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D123 -0.00807 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032639 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.385535D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012738 7.923581 6.658899 2 9 0 -2.050487 10.792686 2.834718 3 9 0 2.376197 9.528158 -0.065129 4 8 0 1.080418 8.396913 4.427584 5 7 0 1.116821 11.147145 5.106266 6 7 0 2.112374 10.852904 5.986205 7 7 0 2.784336 12.455904 4.520623 8 7 0 -0.512354 7.354999 6.481624 9 7 0 3.797161 4.318232 12.037743 10 6 0 3.081799 11.665899 5.592832 11 6 0 1.543997 12.095682 4.239187 12 6 0 -0.120545 10.396300 5.121509 13 6 0 -0.069976 9.166407 4.161600 14 6 0 -1.365301 8.292826 4.345675 15 6 0 -1.340470 7.064151 3.416596 16 6 0 -1.496229 7.844264 5.779116 17 6 0 -2.218282 7.248100 8.039257 18 6 0 -0.891567 7.016891 7.770144 19 6 0 3.001055 4.783470 11.311519 20 6 0 0.107353 6.452788 8.693128 21 6 0 -0.130140 6.386891 10.076965 22 6 0 0.811816 5.839498 10.936726 23 6 0 2.026047 5.348880 10.426687 24 6 0 2.277919 5.419766 9.046924 25 6 0 1.327432 5.965940 8.194091 26 6 0 0.044191 9.657290 2.718881 27 6 0 1.171573 9.351638 1.950767 28 6 0 1.279176 9.838316 0.653650 29 6 0 0.299185 10.633863 0.072353 30 6 0 -0.830426 10.947221 0.827785 31 6 0 -0.934901 10.457317 2.121728 32 1 0 4.035713 11.695547 6.100779 33 1 0 0.924915 12.479155 3.440600 34 1 0 0.968608 8.013987 5.317453 35 1 0 -2.229366 8.913947 4.097612 36 1 0 -2.764549 7.040799 8.947316 37 1 0 -1.051010 6.784447 10.490651 38 1 0 0.621163 5.795915 12.003506 39 1 0 3.215999 5.044663 8.652464 40 1 0 1.520365 6.014898 7.129008 41 1 0 1.961419 8.746329 2.374175 42 1 0 0.425272 10.994810 -0.941604 43 1 0 -1.629481 11.563292 0.431598 44 1 0 -0.947100 11.054344 4.848862 45 1 0 -0.262079 10.057494 6.148054 46 1 0 -0.443759 6.472805 3.611456 47 1 0 -2.221827 6.438869 3.582385 48 1 0 -1.329079 7.377792 2.369990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876685 0.000000 3 F 8.765149 5.440926 0.000000 4 O 4.685802 4.252002 4.810741 0.000000 5 N 5.464000 3.913747 5.563314 2.832969 0.000000 6 N 5.941399 5.221581 6.200257 3.086442 1.360880 7 N 7.662914 5.383687 5.455950 4.403112 2.199189 8 N 2.570337 5.242468 7.478390 2.800283 4.350425 9 N 9.397086 12.681057 13.252998 9.051566 10.092752 10 C 7.230825 5.891524 6.089362 4.006195 2.089734 11 C 6.635154 4.073162 5.080538 3.732465 1.354263 12 C 4.103985 3.018478 5.821392 2.433392 1.447438 13 C 4.054747 2.885797 4.896924 1.409353 2.494836 14 C 2.863809 3.000295 5.914392 2.449303 3.858311 15 C 3.748017 3.839880 5.657504 2.942627 5.056096 16 C 1.755024 4.203555 7.210158 2.961616 4.264948 17 C 1.729977 6.299164 9.591088 5.024478 5.909983 18 C 2.560531 6.321246 8.853035 4.118967 5.309319 19 C 8.226353 11.553568 12.342230 8.008394 9.085806 20 C 4.004533 7.603418 9.555764 4.787624 5.993463 21 C 4.727998 8.691887 10.909232 6.117283 6.994482 22 C 6.104951 9.918134 11.708728 6.998675 7.890400 23 C 6.798136 10.192700 11.298989 6.795141 7.921707 24 C 6.321614 9.284119 9.995901 5.624563 7.048390 25 C 5.002624 7.964339 9.055606 4.489679 6.035221 26 C 5.279613 2.385418 3.633956 2.362622 3.011613 27 C 6.458663 3.638635 2.355019 2.656018 3.630980 28 C 7.625599 4.093230 1.347701 4.044716 4.643832 29 C 7.854747 3.629992 2.357003 4.958055 5.125648 30 C 6.921472 2.353765 3.618489 4.807697 4.705013 31 C 5.596709 1.365782 4.075420 3.691037 3.686855 32 H 8.013732 6.965928 6.743144 4.734378 3.132049 33 H 6.827578 3.473369 4.806738 4.202739 2.141383 34 H 4.202234 4.795840 5.765953 0.975193 3.143763 35 H 2.855642 2.270806 6.238339 3.366137 4.147472 36 H 2.465310 7.207662 10.669507 6.086936 6.832333 37 H 4.452901 8.699324 11.432330 6.625995 7.261145 38 H 6.804191 10.778317 12.753891 8.023135 8.743756 39 H 7.145603 9.727375 9.838873 5.800681 7.363583 40 H 4.940962 7.349774 8.051772 3.628393 5.531210 41 H 6.616496 4.527148 2.594899 2.261580 3.733843 42 H 8.889320 4.520049 2.593334 6.000539 6.089185 43 H 7.344399 2.558529 4.520394 5.773857 5.437636 44 H 4.164706 2.311429 6.125427 3.369013 2.081980 45 H 3.518618 3.836288 6.770844 2.742234 2.043044 46 H 4.241617 4.673999 5.550190 2.586769 5.149691 47 H 3.506401 4.420870 6.632487 3.931046 5.969644 48 H 4.639756 3.521066 4.927773 3.328359 5.260956 6 7 8 9 10 6 N 0.000000 7 N 2.273559 0.000000 8 N 4.401133 6.382235 0.000000 9 N 9.064301 11.124505 7.659264 0.000000 10 C 1.324949 1.364633 5.682583 9.799838 0.000000 11 C 2.218022 1.321895 5.633044 11.242017 2.093300 12 C 2.437645 3.611283 3.354540 10.006279 3.476929 13 C 3.306978 4.369986 2.976476 10.024628 4.269610 14 C 4.619476 5.880587 2.483811 10.080492 5.719241 15 C 5.734080 6.877783 3.188223 10.404783 6.743037 16 C 4.702852 6.416717 1.304189 8.923188 5.966401 17 C 5.997017 8.032944 2.312539 7.794714 7.320711 18 C 5.188554 7.324924 1.385064 6.890525 6.491656 19 C 8.123223 10.248389 6.502668 1.173725 8.948616 20 C 5.541531 7.785463 2.467543 5.418253 6.755420 21 C 6.458209 8.729262 3.742967 4.852596 7.634915 22 C 7.164730 9.425181 4.888569 3.526864 8.225386 23 C 7.072454 9.271805 5.102108 2.606642 8.024057 24 C 6.238140 8.381592 4.255762 3.530789 7.182698 25 C 5.419714 7.598458 2.871731 4.856765 6.506449 26 C 4.047503 4.311254 4.446180 11.376797 4.639091 27 C 4.407229 4.340695 5.229803 11.574799 4.719047 28 C 5.491789 4.906195 6.583443 12.899967 5.566419 29 C 6.189448 5.411369 7.244881 13.974748 6.267673 30 C 5.939551 5.383278 6.706051 13.821042 6.207067 31 C 4.937262 4.856107 5.367646 12.586030 5.444549 32 H 2.102953 2.154294 6.298437 9.472551 1.081130 33 H 3.245744 2.150450 6.129481 12.196775 3.153670 34 H 3.132871 4.864405 1.995697 8.174448 4.228223 35 H 5.116350 6.153178 3.325953 10.976580 6.165825 36 H 6.861829 8.927994 3.354212 7.747202 8.174588 37 H 6.844660 9.083861 4.085092 5.655127 8.055887 38 H 8.000298 10.248332 5.848657 3.503096 9.033725 39 H 6.485568 8.496172 4.893957 3.510778 7.295213 40 H 5.006273 7.063133 2.519310 5.670816 6.060670 41 H 4.184161 4.364101 4.992643 10.787146 4.487638 42 H 7.131688 6.126655 8.320558 14.980313 7.085644 43 H 6.734968 6.082653 7.453893 14.718762 6.988922 44 H 3.270245 3.999465 4.066949 10.934497 4.142405 45 H 2.509362 4.204943 2.734481 9.170877 3.751901 46 H 5.599867 6.858910 3.003470 9.676254 6.582069 47 H 6.636818 7.883316 3.488148 10.593318 7.713118 48 H 6.082516 6.879870 4.192027 11.362424 6.944812 11 12 13 14 15 11 C 0.000000 12 C 2.537142 0.000000 13 C 3.345382 1.560967 0.000000 14 C 4.789266 2.564359 1.573179 0.000000 15 C 5.857739 3.936771 2.566840 1.540599 0.000000 16 C 5.448753 2.972851 2.529549 1.507682 2.492858 17 C 7.217640 4.777543 4.830253 3.932121 4.708863 18 C 6.647838 4.362356 4.279838 3.685027 4.376886 19 C 10.276641 8.919892 8.930997 8.938884 9.294093 20 C 7.331016 5.325382 5.284876 4.945180 5.505611 21 C 8.335028 6.374323 6.536120 6.164893 6.803242 22 C 9.194181 7.446509 7.599224 7.362107 7.917353 23 C 9.167162 7.630807 7.630081 7.559548 7.963477 24 C 8.259590 6.776976 6.589106 6.605246 6.891832 25 C 7.298075 5.582605 5.334483 5.241709 5.581060 26 C 3.241374 2.519106 1.528214 2.548506 3.021334 27 C 3.592401 3.579734 2.542349 3.645874 3.700218 28 C 4.245221 4.715117 3.818034 4.797170 4.710881 29 C 4.587916 5.072138 4.360235 5.149004 5.158999 30 C 4.312135 4.386743 3.855374 4.439307 4.694711 31 C 3.648672 3.108953 2.564299 3.133083 3.654415 32 H 3.135967 4.463350 5.197465 6.620412 7.586700 33 H 1.080765 2.873452 3.533263 4.856912 5.869822 34 H 4.260747 2.626798 1.934612 2.543469 3.138039 35 H 4.937788 2.773601 2.175039 1.092673 2.162328 36 H 8.141369 5.734714 5.889143 4.969967 5.711165 37 H 8.603725 6.537502 6.833231 6.335197 7.085498 38 H 10.041083 8.311171 8.563491 8.295962 8.898958 39 H 8.484662 7.227738 6.924902 7.077239 7.228698 40 H 6.732574 5.091102 4.611583 4.611179 4.802845 41 H 3.856252 3.821626 2.738233 3.893526 3.849524 42 H 5.413322 6.116982 5.443438 6.201789 6.128770 43 H 4.985192 5.063006 4.700004 5.107420 5.407034 44 H 2.767969 1.091124 2.192255 2.837970 4.257672 45 H 3.325642 1.090237 2.185621 2.753129 4.193315 46 H 5.996829 4.216460 2.774502 2.168131 1.091674 47 H 6.827324 4.737674 3.522132 2.180231 1.093276 48 H 5.831547 4.259436 2.827428 2.177597 1.092650 16 17 18 19 20 16 C 0.000000 17 C 2.446428 0.000000 18 C 2.239275 1.373336 0.000000 19 C 7.758964 6.635027 5.716819 0.000000 20 C 3.605433 2.543353 1.472397 4.244539 0.000000 21 C 4.739372 3.042084 2.509601 3.728199 1.405614 22 C 5.995590 4.422780 3.783519 2.459356 2.430252 23 C 6.342971 5.226967 4.283918 1.432920 2.811623 24 C 5.549861 4.957219 3.771819 2.460933 2.429746 25 C 4.163324 3.773592 2.491623 3.730632 1.405223 26 C 3.876209 6.263336 5.776037 10.311673 6.779709 27 C 4.903632 7.279128 6.600965 10.575389 7.415884 28 C 6.160318 8.572550 7.957201 11.920844 8.801601 29 C 6.600948 9.015131 8.588152 12.955541 9.583107 30 C 5.881098 8.222832 7.977943 12.750716 9.107303 31 C 4.529860 6.852977 6.613850 11.495067 7.765684 32 H 6.748202 7.915171 6.996763 8.717748 7.045481 33 H 5.728247 7.641418 7.202838 11.202022 8.035829 34 H 2.513436 4.260407 3.235760 7.106047 3.817628 35 H 2.123480 4.279221 4.344654 9.821335 5.712821 36 H 3.505949 1.079792 2.212321 6.627758 2.942479 37 H 4.849741 2.754420 2.735071 4.593143 2.163999 38 H 6.886372 5.087884 4.658379 2.677271 3.413808 39 H 6.188618 5.895980 4.641150 2.680485 3.412939 40 H 3.777384 4.040647 2.689324 4.604592 2.152864 41 H 4.935856 7.197760 6.344049 9.831643 6.973310 42 H 7.667215 10.083753 9.667081 13.976925 10.656411 43 H 6.514974 8.766074 8.664210 13.630134 9.868472 44 H 3.386965 5.126599 4.983773 9.832483 6.088068 45 H 2.560787 3.911019 3.503241 8.069991 4.428068 46 H 2.772605 4.832746 4.217966 8.602998 5.111508 47 H 2.706890 4.529743 4.431819 9.474089 5.616490 48 H 3.444949 5.740042 5.429855 10.267985 6.549888 21 22 23 24 25 21 C 0.000000 22 C 1.387844 0.000000 23 C 2.418453 1.405419 0.000000 24 C 2.791965 2.428371 1.404354 0.000000 25 C 2.418043 2.793546 2.419362 1.388905 0.000000 26 C 8.054024 9.093831 9.049885 7.936641 6.726863 27 C 8.747530 9.654637 9.412407 8.187739 7.103966 28 C 10.133971 11.043126 10.780774 9.537721 8.476784 29 C 10.877194 11.886266 11.752673 10.566225 9.423874 30 C 10.336070 11.444496 11.473437 10.381176 9.150517 31 C 8.972281 10.103439 10.189980 9.146447 7.884429 32 H 7.832382 8.250648 7.939295 7.152274 6.674213 33 H 9.070290 10.014476 10.042844 9.115725 8.073391 34 H 5.148557 6.027372 5.858774 4.727920 3.549407 35 H 6.822421 8.091632 8.418755 7.551199 6.174358 36 H 2.940036 4.265122 5.291591 5.297561 4.297322 37 H 1.084983 2.135891 3.396060 3.876657 3.406043 38 H 2.150644 1.084559 2.158680 3.409943 3.878063 39 H 3.876523 3.410237 2.157870 1.084572 2.150708 40 H 3.398971 3.877052 3.402055 2.146270 1.083523 41 H 8.323133 9.115291 8.740124 7.462692 6.481043 42 H 11.956181 12.954589 12.793632 11.588102 10.467298 43 H 11.048813 12.209811 12.324107 11.279829 10.016486 44 H 7.055891 8.206735 8.514931 7.731296 6.500454 45 H 5.378390 6.471176 6.761158 6.030220 4.842894 46 H 6.473681 7.459030 7.335565 6.169338 4.939086 47 H 6.823300 7.978005 8.128774 7.151746 5.838555 48 H 7.862366 8.963188 8.960118 7.837458 6.555190 26 27 28 29 30 26 C 0.000000 27 C 1.398003 0.000000 28 C 2.413117 1.389585 0.000000 29 C 2.832459 2.435898 1.389670 0.000000 30 C 2.450535 2.795527 2.389647 1.394594 0.000000 31 C 1.398306 2.385160 2.727737 2.398765 1.387518 32 H 5.614622 5.560559 6.381146 7.171523 7.214137 33 H 3.042939 3.473011 3.855725 3.891237 3.500693 34 H 3.210540 3.628372 5.017538 5.901098 5.656634 35 H 2.760891 4.045603 5.002519 5.055134 4.096706 36 H 7.316313 8.353725 9.641716 10.052936 9.215625 37 H 8.357817 9.190210 10.560420 11.188474 10.523703 38 H 10.072109 10.677251 12.066201 12.878735 12.391118 39 H 8.157457 8.224504 9.524254 10.647313 10.603742 40 H 5.907226 6.170062 7.523759 8.521883 8.340230 41 H 2.150450 1.081449 2.148976 3.409427 3.876809 42 H 3.915780 3.409221 2.147432 1.083647 2.170203 43 H 3.415507 3.878813 3.388972 2.170863 1.083973 44 H 2.733357 3.973278 4.902533 4.954298 4.024196 45 H 3.466005 4.491192 5.710690 6.128732 5.424011 46 H 3.343011 3.695249 4.800394 5.512859 5.283818 47 H 4.029728 4.760416 5.691287 6.022773 5.463429 48 H 2.683971 3.213265 3.975298 4.304924 3.920188 31 32 33 34 35 31 C 0.000000 32 H 6.486376 0.000000 33 H 3.047322 4.167452 0.000000 34 H 4.450379 4.855370 4.843781 0.000000 35 H 2.821657 7.141512 4.805399 3.539065 0.000000 36 H 7.849131 8.718544 8.573901 5.297117 5.226350 37 H 9.140150 8.322537 9.275624 5.687934 6.840632 38 H 11.036284 9.017039 10.866523 7.052933 8.963861 39 H 9.443375 7.170585 9.363988 4.998995 8.085175 40 H 7.129956 6.297142 7.466292 2.753638 5.626218 41 H 3.373409 5.185379 4.018158 3.191377 4.534425 42 H 3.394550 7.944903 4.653669 6.953871 6.063892 43 H 2.135921 8.015706 4.051894 6.574133 4.562735 44 H 2.791747 5.177534 2.741848 3.623988 2.605740 45 H 4.101689 4.599617 3.821479 2.525947 3.063042 46 H 4.282155 7.317064 6.162686 2.698230 3.063317 47 H 4.465157 8.551712 6.812279 3.958577 2.528147 48 H 3.114560 7.832163 5.678961 3.790995 2.480920 36 37 38 39 40 36 H 0.000000 37 H 2.320305 0.000000 38 H 4.727904 2.462131 0.000000 39 H 6.311771 4.961164 4.304305 0.000000 40 H 4.766467 4.301723 4.961578 2.477388 0.000000 41 H 8.273438 8.876986 10.159983 7.395486 5.501243 42 H 11.117549 12.272042 13.951443 11.629211 9.546388 43 H 9.708696 11.151527 13.123914 11.556551 9.249947 44 H 6.017390 7.076200 9.016621 8.241059 6.056688 45 H 4.816500 5.494852 7.295718 6.595269 4.525700 46 H 5.846373 6.912973 8.486385 6.391024 4.054705 47 H 5.425804 7.015295 8.911299 7.564355 5.173228 48 H 6.740575 8.147055 9.955421 8.097574 5.711835 41 42 43 44 45 41 H 0.000000 42 H 4.290665 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.462118 5.951172 4.498544 0.000000 45 H 4.572227 7.184306 6.067544 1.775067 0.000000 46 H 3.533364 6.475654 6.118047 4.772318 4.395148 47 H 4.927848 6.944797 6.044672 4.952929 4.849506 48 H 3.563746 5.208380 4.622339 4.450590 4.753215 46 47 48 46 H 0.000000 47 H 1.778629 0.000000 48 H 1.773141 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319410 0.0727073 0.0650478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9916785093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9330479345 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000515 -0.000242 0.000370 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157183 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000944 -0.000012282 0.000009707 2 9 -0.000000591 0.000000134 0.000002119 3 9 -0.000002024 0.000001319 0.000002526 4 8 -0.000000364 0.000005530 0.000026370 5 7 -0.000015949 0.000020543 0.000000562 6 7 0.000007698 -0.000013374 -0.000010439 7 7 -0.000003059 -0.000002247 -0.000001054 8 7 0.000000682 -0.000012261 -0.000005076 9 7 -0.015868620 0.009271774 -0.014472943 10 6 0.000000759 -0.000000984 0.000000661 11 6 -0.000001722 0.000006495 0.000001444 12 6 0.000004114 -0.000001444 -0.000007484 13 6 0.000005383 -0.000012938 0.000001322 14 6 -0.000010002 0.000003532 -0.000008772 15 6 -0.000003506 -0.000001653 -0.000000398 16 6 0.000009598 0.000005266 0.000002927 17 6 -0.000012801 0.000008394 0.000003517 18 6 0.000021575 -0.000007440 0.000003013 19 6 0.015523472 -0.009069931 0.014159932 20 6 -0.000044027 0.000025509 -0.000040706 21 6 0.000029482 -0.000037727 0.000072262 22 6 -0.000235791 0.000098272 0.000091378 23 6 0.000446330 -0.000262019 0.000410269 24 6 0.000042893 0.000016054 -0.000268801 25 6 0.000077073 -0.000020193 0.000026012 26 6 0.000018151 0.000006617 0.000002555 27 6 -0.000002841 -0.000007454 -0.000002044 28 6 0.000003173 -0.000000863 -0.000001785 29 6 0.000001119 0.000002709 0.000001318 30 6 -0.000000994 -0.000002962 -0.000001387 31 6 0.000001792 0.000000468 -0.000000497 32 1 -0.000000825 0.000000854 0.000000800 33 1 -0.000001819 0.000003481 0.000002719 34 1 -0.000004685 -0.000009922 -0.000012220 35 1 0.000005694 0.000007075 -0.000003114 36 1 -0.000000745 0.000006197 0.000003085 37 1 0.000003835 -0.000007362 0.000006021 38 1 0.000004058 -0.000000673 -0.000010443 39 1 -0.000008621 0.000003415 0.000006596 40 1 0.000006269 -0.000004630 0.000003257 41 1 0.000001663 0.000002242 0.000000429 42 1 -0.000000647 -0.000001872 -0.000000631 43 1 0.000000577 0.000000304 0.000000073 44 1 -0.000012096 -0.000014121 0.000001237 45 1 0.000015688 0.000008872 0.000005628 46 1 0.000003735 0.000003293 -0.000004835 47 1 0.000003737 -0.000004355 0.000003569 48 1 -0.000005872 0.000000354 0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868620 RMS 0.002727941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393189 RMS 0.001451275 Search for a local minimum. Step number 195 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311998 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 0.00001 0.00000 0.00002 0.00002 3.31654 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58095 0.00000 0.00000 0.00000 0.00000 2.58096 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84283 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57169 R8 2.55919 0.00000 0.00000 0.00000 0.00000 2.55919 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50379 R11 2.57878 0.00000 0.00000 0.00000 0.00000 2.57879 R12 2.49802 -0.00000 0.00000 -0.00000 -0.00000 2.49801 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61739 -0.00000 0.00000 -0.00000 -0.00000 2.61739 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94980 0.00000 0.00000 0.00000 0.00000 2.94980 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97288 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91131 0.00000 0.00000 0.00000 0.00000 2.91131 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78243 -0.00003 0.00000 -0.00007 -0.00007 2.78236 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65623 0.00007 0.00000 0.00015 0.00015 2.65637 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86818 0.00000 0.00000 0.00001 0.00001 1.86819 A3 1.91206 0.00000 0.00000 0.00000 0.00000 1.91206 A4 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A5 2.26493 0.00000 0.00000 0.00000 0.00000 2.26494 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78653 A8 1.96724 -0.00001 0.00000 -0.00001 -0.00001 1.96723 A9 2.01419 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95471 0.00000 0.00000 0.00000 0.00000 1.95471 A16 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A17 1.85678 -0.00000 0.00000 -0.00000 -0.00000 1.85678 A18 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A19 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.90113 0.00000 0.00000 0.00000 0.00000 1.90113 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92498 0.00000 0.00000 0.00001 0.00001 1.92498 A23 1.86771 0.00000 0.00000 0.00000 0.00000 1.86771 A24 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A25 1.90697 0.00000 0.00000 0.00000 0.00000 1.90697 A26 1.92873 -0.00000 0.00000 -0.00001 -0.00001 1.92873 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92619 0.00000 0.00000 0.00001 0.00001 1.92620 A29 1.88483 -0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91504 -0.00000 0.00000 -0.00001 -0.00001 1.91504 A31 1.90624 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89262 -0.00000 0.00000 -0.00000 -0.00000 1.89262 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98101 0.00000 0.00000 0.00000 0.00000 1.98101 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16306 A42 1.93159 -0.00001 0.00000 -0.00002 -0.00002 1.93158 A43 2.11022 0.00000 0.00000 0.00000 0.00000 2.11022 A44 2.24106 0.00001 0.00000 0.00001 0.00001 2.24107 A45 1.98853 0.00001 0.00000 0.00002 0.00002 1.98855 A46 2.08397 -0.00000 0.00000 -0.00001 -0.00001 2.08396 A47 2.21063 -0.00001 0.00000 -0.00001 -0.00001 2.21062 A48 2.11821 -0.00002 0.00000 -0.00004 -0.00004 2.11817 A49 2.09343 -0.00002 0.00000 -0.00005 -0.00005 2.09338 A50 2.07155 0.00004 0.00000 0.00009 0.00009 2.07164 A51 2.11030 0.00001 0.00000 0.00003 0.00003 2.11033 A52 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A53 2.07645 -0.00002 0.00000 -0.00003 -0.00003 2.07641 A54 2.09354 -0.00004 0.00000 -0.00009 -0.00009 2.09345 A55 2.10120 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09968 -0.00000 0.00000 -0.00001 -0.00001 2.09967 A59 2.08735 0.00001 0.00000 0.00002 0.00002 2.08737 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09476 A61 2.08863 0.00002 0.00000 0.00004 0.00004 2.08867 A62 2.09970 0.00002 0.00000 0.00005 0.00005 2.09975 A63 2.10872 0.00001 0.00000 0.00003 0.00003 2.10875 A64 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 A65 2.09381 -0.00001 0.00000 -0.00003 -0.00003 2.09378 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13486 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05064 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14454 0.00000 0.00000 0.00001 0.00001 3.14455 D1 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D2 3.13293 -0.00000 0.00000 -0.00001 -0.00001 3.13293 D3 0.00753 -0.00000 0.00000 -0.00000 -0.00000 0.00753 D4 -3.10948 -0.00000 0.00000 -0.00001 -0.00001 -3.10949 D5 1.16451 0.00001 0.00000 0.00002 0.00002 1.16453 D6 -0.95108 0.00001 0.00000 0.00002 0.00002 -0.95106 D7 -3.04981 0.00001 0.00000 0.00002 0.00002 -3.04979 D8 0.01097 0.00000 0.00000 0.00000 0.00000 0.01097 D9 3.06156 -0.00000 0.00000 -0.00001 -0.00001 3.06155 D10 -0.01334 -0.00000 0.00000 -0.00000 -0.00000 -0.01335 D11 3.12857 0.00000 0.00000 0.00000 0.00000 3.12857 D12 -3.05280 0.00000 0.00000 0.00001 0.00001 -3.05279 D13 0.08911 0.00001 0.00000 0.00001 0.00001 0.08912 D14 -1.58817 0.00001 0.00000 0.00003 0.00003 -1.58814 D15 2.55626 0.00001 0.00000 0.00003 0.00003 2.55629 D16 0.50526 0.00001 0.00000 0.00003 0.00003 0.50529 D17 1.44177 0.00001 0.00000 0.00002 0.00002 1.44179 D18 -0.69698 0.00001 0.00000 0.00002 0.00002 -0.69696 D19 -2.74798 0.00001 0.00000 0.00002 0.00002 -2.74796 D20 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D21 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12872 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D24 0.00915 0.00000 0.00000 0.00000 0.00000 0.00915 D25 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D26 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D27 -3.14006 0.00000 0.00000 0.00001 0.00001 -3.14005 D28 0.01296 0.00000 0.00000 0.00000 0.00000 0.01296 D29 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 D30 0.90259 0.00001 0.00000 0.00003 0.00003 0.90261 D31 3.02322 0.00002 0.00000 0.00003 0.00003 3.02326 D32 -1.14193 0.00001 0.00000 0.00003 0.00003 -1.14190 D33 3.03288 0.00001 0.00000 0.00003 0.00003 3.03291 D34 -1.12967 0.00002 0.00000 0.00003 0.00003 -1.12963 D35 0.98837 0.00001 0.00000 0.00003 0.00003 0.98839 D36 -1.15589 0.00001 0.00000 0.00003 0.00003 -1.15586 D37 0.96475 0.00002 0.00000 0.00003 0.00003 0.96479 D38 3.08278 0.00001 0.00000 0.00003 0.00003 3.08281 D39 -1.01845 0.00000 0.00000 0.00000 0.00000 -1.01845 D40 1.10915 -0.00000 0.00000 -0.00000 -0.00000 1.10914 D41 -3.10797 -0.00000 0.00000 -0.00000 -0.00000 -3.10797 D42 -3.13510 -0.00000 0.00000 -0.00000 -0.00000 -3.13510 D43 -1.00750 -0.00000 0.00000 -0.00000 -0.00000 -1.00750 D44 1.05856 -0.00000 0.00000 -0.00000 -0.00000 1.05856 D45 1.04316 -0.00000 0.00000 -0.00000 -0.00000 1.04316 D46 -3.11242 -0.00000 0.00000 -0.00000 -0.00000 -3.11242 D47 -1.04636 -0.00000 0.00000 -0.00000 -0.00000 -1.04636 D48 -0.03493 0.00000 0.00000 0.00001 0.00001 -0.03492 D49 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14023 D50 2.04130 0.00000 0.00000 0.00001 0.00001 2.04131 D51 -1.06400 0.00000 0.00000 0.00000 0.00000 -1.06400 D52 -2.13126 0.00000 0.00000 0.00001 0.00001 -2.13126 D53 1.04662 -0.00000 0.00000 -0.00000 -0.00000 1.04662 D54 0.99839 -0.00000 0.00000 -0.00001 -0.00001 0.99838 D55 3.09733 -0.00000 0.00000 -0.00000 -0.00000 3.09733 D56 -1.08898 -0.00000 0.00000 -0.00000 -0.00000 -1.08898 D57 -1.13570 -0.00001 0.00000 -0.00001 -0.00001 -1.13571 D58 0.96325 -0.00001 0.00000 -0.00001 -0.00001 0.96323 D59 3.06012 -0.00001 0.00000 -0.00001 -0.00001 3.06011 D60 3.07509 -0.00000 0.00000 -0.00001 -0.00001 3.07508 D61 -1.10915 -0.00000 0.00000 -0.00001 -0.00001 -1.10916 D62 0.98773 -0.00000 0.00000 -0.00001 -0.00001 0.98772 D63 2.35449 0.00001 0.00000 0.00001 0.00001 2.35450 D64 -0.79618 0.00000 0.00000 0.00000 0.00000 -0.79618 D65 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-3.13995 D120 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D121 3.13357 0.00000 0.00000 0.00000 0.00000 3.13357 D122 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D123 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032677 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.636859D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012193 7.923133 6.659517 2 9 0 -2.050389 10.792317 2.835324 3 9 0 2.376091 9.528057 -0.064946 4 8 0 1.080800 8.396740 4.427895 5 7 0 1.117070 11.146994 5.106555 6 7 0 2.112751 10.852803 5.986368 7 7 0 2.784414 12.455887 4.520741 8 7 0 -0.511780 7.354705 6.482068 9 7 0 3.779869 4.328844 12.021143 10 6 0 3.082068 11.665879 5.592896 11 6 0 1.544070 12.095583 4.239444 12 6 0 -0.120230 10.396050 5.121927 13 6 0 -0.069666 9.166163 4.162009 14 6 0 -1.364928 8.292504 4.346186 15 6 0 -1.340102 7.063833 3.417100 16 6 0 -1.495725 7.843919 5.779633 17 6 0 -2.217628 7.247690 8.039812 18 6 0 -0.890908 7.016564 7.770601 19 6 0 3.001648 4.783563 11.311339 20 6 0 0.108076 6.452521 8.693497 21 6 0 -0.129416 6.386574 10.077410 22 6 0 0.812509 5.839275 10.937137 23 6 0 2.026944 5.348701 10.426926 24 6 0 2.278799 5.419665 9.046933 25 6 0 1.328217 5.965782 8.194296 26 6 0 0.044346 9.657052 2.719281 27 6 0 1.171674 9.351465 1.951062 28 6 0 1.279123 9.838148 0.653935 29 6 0 0.299027 10.633634 0.072730 30 6 0 -0.830531 10.946925 0.828269 31 6 0 -0.934851 10.457018 2.122222 32 1 0 4.036041 11.695587 6.100729 33 1 0 0.924864 12.479030 3.440942 34 1 0 0.969086 8.013792 5.317759 35 1 0 -2.229047 8.913579 4.098195 36 1 0 -2.763828 7.040353 8.947906 37 1 0 -1.050309 6.784045 10.491112 38 1 0 0.621886 5.795647 12.003907 39 1 0 3.216871 5.044664 8.652392 40 1 0 1.521052 6.014815 7.129201 41 1 0 1.961598 8.746206 2.374395 42 1 0 0.424994 10.994585 -0.941241 43 1 0 -1.629661 11.562947 0.432157 44 1 0 -0.946867 11.054027 4.849369 45 1 0 -0.261627 10.057230 6.148487 46 1 0 -0.443338 6.472541 3.611881 47 1 0 -2.221405 6.438494 3.582960 48 1 0 -1.328818 7.377482 2.370498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876652 0.000000 3 F 8.765147 5.440924 0.000000 4 O 4.685833 4.251990 4.810746 0.000000 5 N 5.464044 3.913704 5.563318 2.832982 0.000000 6 N 5.941477 5.221539 6.200217 3.086423 1.360882 7 N 7.662955 5.383624 5.455955 4.403135 2.199185 8 N 2.570343 5.242445 7.478412 2.800316 4.350476 9 N 9.370061 12.654946 13.231627 9.027190 10.069220 10 C 7.230895 5.891471 6.089324 4.006192 2.089734 11 C 6.635181 4.073106 5.080573 3.732502 1.354264 12 C 4.104017 3.018458 5.821398 2.433391 1.447434 13 C 4.054767 2.885782 4.896922 1.409354 2.494834 14 C 2.863812 3.000271 5.914381 2.449311 3.858314 15 C 3.748007 3.839865 5.657485 2.942637 5.056100 16 C 1.755035 4.203529 7.210158 2.961636 4.264978 17 C 1.729963 6.299130 9.591112 5.024529 5.910057 18 C 2.560512 6.321207 8.853060 4.119005 5.309385 19 C 8.225729 11.552966 12.341855 8.007902 9.085385 20 C 4.004479 7.603354 9.555791 4.787644 5.993521 21 C 4.727940 8.691865 10.909348 6.117386 6.994621 22 C 6.104821 9.918073 11.708874 6.998774 7.890521 23 C 6.798086 10.192645 11.299040 6.795153 7.921769 24 C 6.321527 9.283929 9.995734 5.624383 7.048297 25 C 5.002592 7.964232 9.055546 4.489604 6.035203 26 C 5.279618 2.385416 3.633951 2.362622 3.011601 27 C 6.458671 3.638635 2.355014 2.656024 3.630983 28 C 7.625595 4.093232 1.347697 4.044721 4.643830 29 C 7.854729 3.629995 2.357001 4.958057 5.125634 30 C 6.921447 2.353769 3.618487 4.807696 4.704988 31 C 5.596693 1.365784 4.075416 3.691033 3.686826 32 H 8.013817 6.965874 6.743083 4.734365 3.132049 33 H 6.827580 3.473313 4.806824 4.202795 2.141385 34 H 4.202275 4.795822 5.765950 0.975185 3.143797 35 H 2.855639 2.270774 6.238319 3.366142 4.147460 36 H 2.465301 7.207627 10.669533 6.086990 6.832411 37 H 4.452823 8.699281 11.432418 6.626086 7.261289 38 H 6.804060 10.778251 12.754032 8.023232 8.743889 39 H 7.145515 9.727169 9.838684 5.800482 7.363461 40 H 4.940910 7.349632 8.051690 3.628283 5.531144 41 H 6.616519 4.527148 2.594895 2.261591 3.733859 42 H 8.889297 4.520053 2.593334 6.000542 6.089173 43 H 7.344362 2.558534 4.520392 5.773854 5.437605 44 H 4.164698 2.311412 6.125449 3.369013 2.081976 45 H 3.518684 3.836283 6.770844 2.742220 2.043040 46 H 4.241618 4.673983 5.550172 2.586777 5.149702 47 H 3.506381 4.420858 6.632465 3.931056 5.969650 48 H 4.639739 3.521055 4.927749 3.328368 5.260950 6 7 8 9 10 6 N 0.000000 7 N 2.273559 0.000000 8 N 4.401201 6.382300 0.000000 9 N 9.042115 11.103864 7.632525 0.000000 10 C 1.324948 1.364635 5.682657 9.779641 0.000000 11 C 2.218027 1.321893 5.633099 11.219442 2.093302 12 C 2.437640 3.611276 3.354560 9.981029 3.476923 13 C 3.306960 4.369982 2.976494 9.999228 4.269596 14 C 4.619478 5.880584 2.483811 10.054078 5.719241 15 C 5.734076 6.877783 3.188220 10.379008 6.743034 16 C 4.702895 6.416748 1.304182 8.896296 5.966443 17 C 5.997138 8.033032 2.312561 7.767923 7.320831 18 C 5.188660 7.325013 1.385062 6.863462 6.491769 19 C 8.122877 10.248120 6.502062 1.147266 8.948370 20 C 5.541638 7.785569 2.467504 5.391224 6.755550 21 C 6.458416 8.729464 3.742989 4.826474 7.635153 22 C 7.164929 9.425397 4.888549 3.501670 8.225638 23 C 7.072557 9.271941 5.102066 2.579609 8.024206 24 C 6.238079 8.381556 4.255614 3.505571 7.182674 25 C 5.419724 7.598485 2.871658 4.830624 6.506487 26 C 4.047465 4.311230 4.446194 11.352029 4.639052 27 C 4.407191 4.340693 5.229826 11.551448 4.719012 28 C 5.491748 4.906184 6.583461 12.877096 5.566377 29 C 6.189405 5.411335 7.244887 13.951029 6.267621 30 C 5.939508 5.383228 6.706049 13.796203 6.207012 31 C 4.937221 4.856058 5.367643 12.560722 5.444498 32 H 2.102952 2.154296 6.298520 9.454408 1.081130 33 H 3.245748 2.150448 6.129527 12.173596 3.153672 34 H 3.132889 4.864449 1.995739 8.149522 4.228254 35 H 5.116346 6.153152 3.325950 10.949885 6.165811 36 H 6.861961 8.928090 3.354235 7.721206 8.174722 37 H 6.844887 9.084065 4.085108 5.630242 8.056139 38 H 8.000519 10.248567 5.848639 3.482048 9.034002 39 H 6.485465 8.496105 4.893817 3.489677 7.295148 40 H 5.006226 7.063112 2.519225 5.645870 6.060654 41 H 4.184130 4.364122 4.992679 10.764708 4.487616 42 H 7.131646 6.126623 8.320564 14.956961 7.085592 43 H 6.734925 6.082591 7.453884 14.693531 6.988864 44 H 3.270248 3.999458 4.066939 10.908917 4.142404 45 H 2.509361 4.204935 2.734501 9.145283 3.751897 46 H 5.599864 6.858924 3.003476 9.651249 6.582072 47 H 6.636822 7.883316 3.488135 10.567348 7.713120 48 H 6.082497 6.879856 4.192025 11.337012 6.944791 11 12 13 14 15 11 C 0.000000 12 C 2.537141 0.000000 13 C 3.345391 1.560968 0.000000 14 C 4.789266 2.564362 1.573183 0.000000 15 C 5.857747 3.936774 2.566844 1.540600 0.000000 16 C 5.448778 2.972867 2.529561 1.507683 2.492853 17 C 7.217703 4.777584 4.830283 3.932125 4.708856 18 C 6.647903 4.362378 4.279854 3.685015 4.376869 19 C 10.276277 8.919358 8.930457 8.938288 9.293515 20 C 7.331086 5.325379 5.284867 4.945138 5.505568 21 C 8.335178 6.374386 6.536180 6.164900 6.803247 22 C 9.194328 7.446534 7.599261 7.362078 7.917337 23 C 9.167252 7.630800 7.630070 7.559508 7.963437 24 C 8.259519 6.776830 6.588931 6.605072 6.891643 25 C 7.298075 5.582537 5.334402 5.241622 5.580971 26 C 3.241373 2.519109 1.528213 2.548502 3.021329 27 C 3.592429 3.579742 2.542351 3.645870 3.700209 28 C 4.245242 4.715124 3.818034 4.797160 4.710865 29 C 4.587911 5.072140 4.360231 5.148987 5.158976 30 C 4.312106 4.386740 3.855367 4.439288 4.694690 31 C 3.648640 3.108947 2.564291 3.133067 3.654401 32 H 3.135968 4.463344 5.197447 6.620412 7.586694 33 H 1.080765 2.873454 3.533287 4.856915 5.869838 34 H 4.260796 2.626806 1.934611 2.543473 3.138036 35 H 4.937763 2.773599 2.175039 1.092674 2.162331 36 H 8.141434 5.734756 5.889175 4.969972 5.711161 37 H 8.603871 6.537567 6.833278 6.335183 7.085472 38 H 10.041241 8.311204 8.563527 8.295928 8.898930 39 H 8.484564 7.227570 6.924711 7.077058 7.228508 40 H 6.732530 5.090989 4.611464 4.611064 4.802742 41 H 3.856302 3.821639 2.738241 3.893531 3.849524 42 H 5.413318 6.116985 5.443434 6.201770 6.128745 43 H 4.985149 5.063000 4.699996 5.107397 5.407010 44 H 2.767962 1.091124 2.192254 2.837954 4.257661 45 H 3.325638 1.090237 2.185622 2.753147 4.193329 46 H 5.996851 4.216463 2.774503 2.168132 1.091674 47 H 6.827330 4.737679 3.522138 2.180234 1.093277 48 H 5.831545 4.259436 2.827429 2.177593 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446435 0.000000 18 C 2.239257 1.373346 0.000000 19 C 7.758344 6.634429 5.716215 0.000000 20 C 3.605380 2.543324 1.472362 4.243969 0.000000 21 C 4.739361 3.042032 2.509607 3.727705 1.405691 22 C 5.995530 4.422652 3.783463 2.459041 2.430271 23 C 6.342920 5.226936 4.283887 1.432346 2.811628 24 C 5.549710 4.957199 3.771758 2.460623 2.429763 25 C 4.163248 3.773615 2.491621 3.730144 1.405297 26 C 3.876212 6.263354 5.776046 10.311158 6.779700 27 C 4.903639 7.279157 6.600988 10.574938 7.415899 28 C 6.160318 8.572568 7.957218 11.920410 8.801613 29 C 6.600939 9.015130 8.588152 12.955069 9.583099 30 C 5.881083 8.222818 7.977929 12.750191 9.107275 31 C 4.529848 6.852969 6.613837 11.494520 7.765652 32 H 6.748250 7.915315 6.996896 8.717597 7.045644 33 H 5.728262 7.641452 7.202882 11.201625 8.035875 34 H 2.513459 4.260473 3.235811 7.105539 3.817658 35 H 2.123481 4.279213 4.344634 9.820725 5.712771 36 H 3.505960 1.079795 2.212338 6.627188 2.942465 37 H 4.849718 2.754355 2.735079 4.592718 2.164067 38 H 6.886311 5.087762 4.658333 2.677168 3.413840 39 H 6.188468 5.895962 4.641099 2.680390 3.412970 40 H 3.777287 4.040659 2.689321 4.604175 2.152931 41 H 4.935874 7.197807 6.344091 9.831236 6.973348 42 H 7.667203 10.083749 9.667080 13.976467 10.656404 43 H 6.514953 8.766046 8.664186 13.629588 9.868431 44 H 3.386950 5.126594 4.983757 9.831915 6.088028 45 H 2.560820 3.911083 3.503270 8.069422 4.428057 46 H 2.772606 4.832757 4.217966 8.602454 5.111485 47 H 2.706881 4.529718 4.431786 9.473484 5.616428 48 H 3.444942 5.740031 5.429838 10.267424 6.549850 21 22 23 24 25 21 C 0.000000 22 C 1.387764 0.000000 23 C 2.418518 1.405642 0.000000 24 C 2.792184 2.428775 1.404581 0.000000 25 C 2.418239 2.793767 2.419431 1.388827 0.000000 26 C 8.054084 9.093879 9.049882 7.936460 6.726780 27 C 8.747625 9.654741 9.412432 8.187562 7.103895 28 C 10.134063 11.043231 10.780804 9.537545 8.476714 29 C 10.877256 11.886332 11.752684 10.566044 9.423794 30 C 10.336101 11.444513 11.473426 10.380991 9.150427 31 C 8.972305 10.103442 10.189958 9.146262 7.884336 32 H 7.832665 8.250963 7.939485 7.152288 6.674279 33 H 9.070405 10.014585 10.042916 9.115641 8.073380 34 H 5.148672 6.027474 5.858785 4.727746 3.549335 35 H 6.822406 8.091572 8.418708 7.551034 6.174275 36 H 2.939955 4.264952 5.291567 5.297596 4.297378 37 H 1.084978 2.135795 3.396147 3.876873 3.406216 38 H 2.150591 1.084546 2.158893 3.410340 3.878272 39 H 3.876730 3.410634 2.158087 1.084559 2.150658 40 H 3.399145 3.877270 3.402150 2.146179 1.083521 41 H 8.323259 9.115437 8.740169 7.462523 6.480985 42 H 11.956245 12.954661 12.793649 11.587922 10.467220 43 H 11.048823 12.209800 12.324083 11.279643 10.016391 44 H 7.055903 8.206703 8.514896 7.731139 6.500368 45 H 5.378442 6.471173 6.761128 6.030072 4.842818 46 H 6.473716 7.459058 7.335540 6.169146 4.939001 47 H 6.823269 7.977945 8.128714 7.151563 5.838466 48 H 7.862376 8.963184 8.960085 7.837266 6.555101 26 27 28 29 30 26 C 0.000000 27 C 1.398003 0.000000 28 C 2.413116 1.389584 0.000000 29 C 2.832457 2.435898 1.389671 0.000000 30 C 2.450533 2.795529 2.389648 1.394593 0.000000 31 C 1.398304 2.385161 2.727737 2.398763 1.387518 32 H 5.614574 5.560507 6.381085 7.171456 7.214073 33 H 3.042971 3.473085 3.855796 3.891273 3.500688 34 H 3.210534 3.628369 5.017535 5.901091 5.656625 35 H 2.760882 4.045594 5.002500 5.055108 4.096676 36 H 7.316332 8.353756 9.641736 10.052935 9.215609 37 H 8.357858 9.190284 10.560486 11.188509 10.523707 38 H 10.072154 10.677351 12.066303 12.878795 12.391129 39 H 8.157257 8.224305 9.524058 10.647113 10.603540 40 H 5.907109 6.169961 7.523661 8.521773 8.340107 41 H 2.150452 1.081449 2.148976 3.409427 3.876810 42 H 3.915777 3.409221 2.147432 1.083646 2.170202 43 H 3.415505 3.878815 3.388973 2.170863 1.083973 44 H 2.733371 3.973300 4.902556 4.954317 4.024208 45 H 3.466008 4.491195 5.710692 6.128735 5.424014 46 H 3.343004 3.695239 4.800378 5.512839 5.283799 47 H 4.029725 4.760408 5.691268 6.022748 5.463406 48 H 2.683965 3.213254 3.975277 4.304898 3.920164 31 32 33 34 35 31 C 0.000000 32 H 6.486319 0.000000 33 H 3.047310 4.167454 0.000000 34 H 4.450369 4.855396 4.843836 0.000000 35 H 2.821633 7.141501 4.805369 3.539068 0.000000 36 H 7.849122 8.718706 8.573932 5.297187 5.226343 37 H 9.140153 8.322841 9.275725 5.688042 6.840594 38 H 11.036282 9.017387 10.866637 7.053035 8.963795 39 H 9.443172 7.170551 9.363884 4.998804 8.085001 40 H 7.129829 6.297150 7.466242 2.753524 5.626106 41 H 3.373410 5.185337 4.018248 3.191379 4.534424 42 H 3.394549 7.944834 4.653705 6.953865 6.063862 43 H 2.135921 8.015640 4.051863 6.574123 4.562702 44 H 2.791754 5.177536 2.741838 3.623989 2.605717 45 H 4.101691 4.599614 3.821475 2.525946 3.063066 46 H 4.282141 7.317063 6.162719 2.698224 3.063320 47 H 4.465145 8.551714 6.812287 3.958576 2.528156 48 H 3.114546 7.832137 5.678973 3.790990 2.480916 36 37 38 39 40 36 H 0.000000 37 H 2.320199 0.000000 38 H 4.727737 2.462056 0.000000 39 H 6.311804 4.961368 4.304716 0.000000 40 H 4.766509 4.301867 4.961784 2.477319 0.000000 41 H 8.273489 8.877092 10.160124 7.395293 5.501159 42 H 11.117543 12.272077 13.951508 11.629012 9.546281 43 H 9.708665 11.151508 13.123895 11.556347 9.249819 44 H 6.017386 7.076208 9.016595 8.240883 6.056560 45 H 4.816566 5.494921 7.295728 6.595098 4.525579 46 H 5.846387 6.912978 8.486401 6.390830 4.054612 47 H 5.425781 7.015229 8.911224 7.564175 5.173133 48 H 6.740564 8.147031 9.955402 8.097378 5.711731 41 42 43 44 45 41 H 0.000000 42 H 4.290665 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462141 5.951192 4.498552 0.000000 45 H 4.572229 7.184310 6.067547 1.775068 0.000000 46 H 3.533361 6.475631 6.118026 4.772309 4.395155 47 H 4.927847 6.944767 6.044646 4.952917 4.849527 48 H 3.563743 5.208350 4.622314 4.450581 4.753225 46 47 48 46 H 0.000000 47 H 1.778628 0.000000 48 H 1.773140 1.774394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320824 0.0727595 0.0650985 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8628144942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8041696973 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000558 0.000231 -0.000351 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120186 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002526 0.000003320 -0.000022760 2 9 0.000002173 0.000002034 -0.000003002 3 9 0.000005487 -0.000000386 -0.000003232 4 8 0.000004146 0.000014702 0.000013008 5 7 -0.000009032 0.000022819 0.000000922 6 7 0.000006238 -0.000008701 -0.000014905 7 7 0.000005204 0.000001959 -0.000000686 8 7 -0.000007332 -0.000001316 0.000000311 9 7 0.027138656 -0.015853232 0.024749673 10 6 -0.000001823 -0.000000250 -0.000001700 11 6 -0.000005153 0.000000687 0.000005903 12 6 -0.000002266 -0.000005563 -0.000005394 13 6 0.000000758 -0.000021685 0.000003666 14 6 -0.000008928 -0.000000433 -0.000005835 15 6 -0.000001814 0.000004033 -0.000003131 16 6 -0.000021883 0.000014149 0.000001322 17 6 0.000025830 -0.000003386 -0.000003944 18 6 -0.000036909 0.000007034 -0.000006826 19 6 -0.026548875 0.015511596 -0.024212438 20 6 0.000076445 -0.000038864 0.000069828 21 6 -0.000062964 0.000036252 -0.000128484 22 6 0.000403066 -0.000164844 -0.000155732 23 6 -0.000764359 0.000445826 -0.000701364 24 6 -0.000074453 -0.000029509 0.000460019 25 6 -0.000116126 0.000071255 -0.000039369 26 6 0.000021099 0.000006947 0.000005573 27 6 -0.000004209 -0.000005351 -0.000003346 28 6 -0.000005029 0.000001175 0.000003112 29 6 0.000002737 0.000002038 0.000000607 30 6 -0.000001888 -0.000002498 -0.000000973 31 6 -0.000000728 0.000000693 0.000001324 32 1 -0.000000500 0.000000912 0.000000745 33 1 -0.000001920 0.000002785 0.000002910 34 1 -0.000012792 -0.000019313 0.000003019 35 1 0.000006262 0.000005549 -0.000003313 36 1 0.000003553 0.000004937 -0.000000969 37 1 -0.000011304 0.000002770 -0.000010710 38 1 -0.000008390 0.000000626 0.000017777 39 1 0.000015243 -0.000004108 -0.000010551 40 1 -0.000011651 0.000003557 -0.000005451 41 1 0.000000755 0.000001820 0.000001956 42 1 -0.000000570 -0.000001719 -0.000000997 43 1 0.000000376 0.000000359 -0.000000103 44 1 -0.000011280 -0.000013630 0.000001726 45 1 0.000014465 0.000006086 0.000003322 46 1 0.000003679 0.000003030 -0.000003823 47 1 0.000004100 -0.000002847 0.000005335 48 1 -0.000005569 -0.000001315 -0.000003015 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138656 RMS 0.004665061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004801 RMS 0.002481826 Search for a local minimum. Step number 196 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312015 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31654 -0.00002 0.00000 -0.00002 -0.00002 3.31651 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58096 -0.00000 0.00000 -0.00000 -0.00000 2.58095 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57169 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55919 -0.00000 0.00000 -0.00000 -0.00000 2.55919 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50379 0.00000 0.00000 0.00000 0.00000 2.50379 R11 2.57879 -0.00000 0.00000 -0.00000 -0.00000 2.57878 R12 2.49801 0.00000 0.00000 0.00000 0.00000 2.49802 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61739 0.00000 0.00000 0.00000 0.00000 2.61739 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94980 -0.00000 0.00000 -0.00000 -0.00000 2.94980 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97288 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91131 -0.00000 0.00000 -0.00000 -0.00000 2.91131 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78236 0.00005 0.00000 0.00007 0.00007 2.78243 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65637 -0.00012 0.00000 -0.00014 -0.00014 2.65623 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86819 -0.00001 0.00000 -0.00001 -0.00001 1.86818 A3 1.91206 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10181 0.00000 0.00000 0.00001 0.00001 2.10181 A5 2.26494 -0.00000 0.00000 -0.00000 -0.00000 2.26493 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96723 0.00001 0.00000 0.00002 0.00002 1.96724 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95471 0.00000 0.00000 0.00000 0.00000 1.95471 A16 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A17 1.85678 0.00000 0.00000 0.00000 0.00000 1.85678 A18 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A19 1.91598 -0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.90113 0.00000 0.00000 0.00000 0.00000 1.90113 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A23 1.86771 0.00000 0.00000 0.00000 0.00000 1.86771 A24 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A25 1.90697 -0.00000 0.00000 -0.00000 -0.00000 1.90697 A26 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92620 -0.00001 0.00000 -0.00001 -0.00001 1.92619 A29 1.88482 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91504 0.00000 0.00000 0.00001 0.00001 1.91504 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90624 A32 1.89262 0.00000 0.00000 0.00000 0.00000 1.89262 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90214 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16306 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93158 0.00001 0.00000 0.00002 0.00002 1.93160 A43 2.11022 -0.00001 0.00000 -0.00001 -0.00001 2.11022 A44 2.24107 -0.00001 0.00000 -0.00001 -0.00001 2.24106 A45 1.98855 -0.00002 0.00000 -0.00002 -0.00002 1.98853 A46 2.08396 0.00001 0.00000 0.00001 0.00001 2.08397 A47 2.21062 0.00001 0.00000 0.00001 0.00001 2.21063 A48 2.11817 0.00003 0.00000 0.00004 0.00004 2.11821 A49 2.09338 0.00004 0.00000 0.00005 0.00005 2.09343 A50 2.07164 -0.00007 0.00000 -0.00009 -0.00009 2.07155 A51 2.11033 -0.00002 0.00000 -0.00003 -0.00003 2.11030 A52 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A53 2.07641 0.00003 0.00000 0.00003 0.00003 2.07644 A54 2.09345 0.00007 0.00000 0.00009 0.00009 2.09354 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10120 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09967 0.00001 0.00000 0.00001 0.00001 2.09968 A59 2.08737 -0.00002 0.00000 -0.00002 -0.00002 2.08735 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10875 -0.00002 0.00000 -0.00003 -0.00003 2.10872 A64 2.08063 -0.00000 0.00000 -0.00000 -0.00000 2.08063 A65 2.09378 0.00002 0.00000 0.00003 0.00003 2.09381 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13486 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12498 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A82 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05063 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13964 0.00000 0.00000 0.00001 0.00001 3.13965 A85 3.14455 -0.00001 0.00000 -0.00001 -0.00001 3.14454 D1 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D2 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13292 D3 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D4 -3.10949 -0.00000 0.00000 -0.00000 -0.00000 -3.10949 D5 1.16453 0.00001 0.00000 0.00001 0.00001 1.16454 D6 -0.95106 0.00001 0.00000 0.00002 0.00002 -0.95104 D7 -3.04979 0.00001 0.00000 0.00001 0.00001 -3.04977 D8 0.01097 0.00000 0.00000 0.00000 0.00000 0.01097 D9 3.06155 -0.00000 0.00000 -0.00000 -0.00000 3.06155 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-0.00000 -3.13995 D120 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D121 3.13357 -0.00000 0.00000 -0.00000 -0.00000 3.13357 D122 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D123 -0.00807 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032639 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.385374D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012742 7.923584 6.658907 2 9 0 -2.050449 10.792718 2.834741 3 9 0 2.376196 9.528098 -0.065126 4 8 0 1.080429 8.396906 4.427606 5 7 0 1.116829 11.147180 5.106240 6 7 0 2.112444 10.852930 5.986105 7 7 0 2.784282 12.455986 4.520527 8 7 0 -0.512356 7.355006 6.481641 9 7 0 3.797141 4.318199 12.037752 10 6 0 3.081829 11.665955 5.592693 11 6 0 1.543932 12.095749 4.239159 12 6 0 -0.120517 10.396303 5.121528 13 6 0 -0.069958 9.166410 4.161620 14 6 0 -1.365293 8.292843 4.345692 15 6 0 -1.340476 7.064169 3.416611 16 6 0 -1.496228 7.844278 5.779132 17 6 0 -2.218293 7.248090 8.039262 18 6 0 -0.891576 7.016884 7.770155 19 6 0 3.001037 4.783441 11.311529 20 6 0 0.107339 6.452773 8.693139 21 6 0 -0.130186 6.386804 10.076968 22 6 0 0.811769 5.839406 10.936728 23 6 0 2.026030 5.348854 10.426697 24 6 0 2.277934 5.419811 9.046944 25 6 0 1.327449 5.965990 8.194111 26 6 0 0.044212 9.657289 2.718899 27 6 0 1.171584 9.351614 1.950780 28 6 0 1.279184 9.838278 0.653658 29 6 0 0.299200 10.633833 0.072361 30 6 0 -0.830401 10.947214 0.827797 31 6 0 -0.934873 10.457326 2.121746 32 1 0 4.035775 11.695606 6.100581 33 1 0 0.924792 12.479236 3.440626 34 1 0 0.968599 8.013958 5.317463 35 1 0 -2.229350 8.913975 4.097629 36 1 0 -2.764565 7.040790 8.947318 37 1 0 -1.051082 6.784302 10.490650 38 1 0 0.621089 5.795766 12.003501 39 1 0 3.216037 5.044758 8.652490 40 1 0 1.520407 6.015000 7.129035 41 1 0 1.961425 8.746297 2.374189 42 1 0 0.425284 10.994766 -0.941602 43 1 0 -1.629449 11.563294 0.431610 44 1 0 -0.947097 11.054328 4.848910 45 1 0 -0.262008 10.057492 6.148078 46 1 0 -0.443766 6.472820 3.611462 47 1 0 -2.221833 6.438889 3.582409 48 1 0 -1.329095 7.377811 2.370006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876698 0.000000 3 F 8.765143 5.440926 0.000000 4 O 4.685807 4.252003 4.810742 0.000000 5 N 5.464037 3.913693 5.563313 2.832998 0.000000 6 N 5.941487 5.221532 6.200172 3.086427 1.360880 7 N 7.662951 5.383582 5.455939 4.403167 2.199189 8 N 2.570337 5.242468 7.478383 2.800283 4.350466 9 N 9.397089 12.681053 13.252991 9.051558 10.092815 10 C 7.230902 5.891444 6.089275 4.006209 2.089734 11 C 6.635165 4.073064 5.080587 3.732531 1.354263 12 C 4.104002 3.018472 5.821403 2.433390 1.447438 13 C 4.054755 2.885798 4.896924 1.409353 2.494839 14 C 2.863809 3.000298 5.914381 2.449305 3.858315 15 C 3.748006 3.839884 5.657481 2.942632 5.056102 16 C 1.755024 4.203558 7.210150 2.961618 4.264975 17 C 1.729977 6.299174 9.591082 5.024481 5.910039 18 C 2.560532 6.321251 8.853031 4.118969 5.309377 19 C 8.226356 11.553565 12.342223 8.008387 9.085870 20 C 4.004534 7.603420 9.555759 4.787623 5.993528 21 C 4.727998 8.691912 10.909250 6.117303 6.994596 22 C 6.104952 9.918154 11.708743 6.998690 7.890508 23 C 6.798139 10.192699 11.298984 6.795136 7.921773 24 C 6.321618 9.284099 9.995873 5.624535 7.048409 25 C 5.002627 7.964317 9.055577 4.489648 6.035233 26 C 5.279617 2.385419 3.633956 2.362623 3.011590 27 C 6.458661 3.638635 2.355019 2.656020 3.630975 28 C 7.625595 4.093230 1.347701 4.044717 4.643820 29 C 7.854744 3.629992 2.357003 4.958056 5.125620 30 C 6.921473 2.353765 3.618489 4.807698 4.704972 31 C 5.596715 1.365782 4.075420 3.691038 3.686812 32 H 8.013830 6.965848 6.743014 4.734378 3.132049 33 H 6.827552 3.473254 4.806879 4.202829 2.141383 34 H 4.202227 4.795838 5.765953 0.975193 3.143830 35 H 2.855647 2.270807 6.238327 3.366137 4.147458 36 H 2.465308 7.207671 10.669501 6.086939 6.832388 37 H 4.452901 8.699372 11.432368 6.626035 7.261295 38 H 6.804191 10.778348 12.753919 8.023161 8.743889 39 H 7.145607 9.727338 9.838825 5.800635 7.363567 40 H 4.940967 7.349732 8.051719 3.628330 5.531170 41 H 6.616494 4.527149 2.594899 2.261581 3.733856 42 H 8.889315 4.520049 2.593334 6.000540 6.089159 43 H 7.344400 2.558528 4.520394 5.773858 5.437588 44 H 4.164677 2.311428 6.125471 3.369013 2.081977 45 H 3.518672 3.836311 6.770840 2.742209 2.043046 46 H 4.241613 4.673997 5.550153 2.586768 5.149705 47 H 3.506379 4.420883 6.632465 3.931046 5.969650 48 H 4.639742 3.521068 4.927756 3.328374 5.260956 6 7 8 9 10 6 N 0.000000 7 N 2.273559 0.000000 8 N 4.401206 6.382303 0.000000 9 N 9.064400 11.124663 7.659264 0.000000 10 C 1.324948 1.364633 5.682665 9.799998 0.000000 11 C 2.218022 1.321895 5.633089 11.242121 2.093300 12 C 2.437646 3.611282 3.354539 10.006275 3.476929 13 C 3.306959 4.369990 2.976475 10.024623 4.269597 14 C 4.619486 5.880586 2.483811 10.080491 5.719247 15 C 5.734080 6.877787 3.188224 10.404784 6.743037 16 C 4.702907 6.416752 1.304189 8.923189 5.966454 17 C 5.997134 8.033021 2.312539 7.794718 7.320828 18 C 5.188663 7.325015 1.385064 6.890526 6.491775 19 C 8.123327 10.248544 6.502669 1.173725 8.948777 20 C 5.541648 7.785582 2.467544 5.418254 6.755562 21 C 6.458393 8.729441 3.742973 4.852596 7.635129 22 C 7.164904 9.425369 4.888573 3.526864 8.225603 23 C 7.072565 9.271953 5.102109 2.606642 8.024217 24 C 6.238182 8.381682 4.255758 3.530789 7.182786 25 C 5.419750 7.598528 2.871725 4.856765 6.506521 26 C 4.047440 4.311212 4.446178 11.376791 4.639025 27 C 4.407155 4.340682 5.229799 11.574792 4.718977 28 C 5.491705 4.906158 6.583437 12.899960 5.566327 29 C 6.189364 5.411289 7.244874 13.974742 6.267565 30 C 5.939475 5.383175 6.706047 13.821037 6.206961 31 C 4.937197 4.856017 5.367644 12.586024 5.444461 32 H 2.102952 2.154294 6.298533 9.472754 1.081130 33 H 3.245744 2.150449 6.129511 12.196864 3.153670 34 H 3.132927 4.864507 1.995685 8.174446 4.228307 35 H 5.116352 6.153144 3.325953 10.976579 6.165811 36 H 6.861954 8.928075 3.354212 7.747210 8.174715 37 H 6.844893 9.084073 4.085105 5.655126 8.056144 38 H 8.000506 10.248553 5.848663 3.503096 9.033981 39 H 6.485552 8.496224 4.893950 3.510779 7.295246 40 H 5.006233 7.063143 2.519298 5.670815 6.060666 41 H 4.184095 4.364132 4.992639 10.787139 4.487592 42 H 7.131602 6.126572 8.320550 14.980307 7.085531 43 H 6.734894 6.082530 7.453889 14.718757 6.988810 44 H 3.270254 3.999459 4.066914 10.934471 4.142408 45 H 2.509378 4.204946 2.734479 9.170847 3.751912 46 H 5.599867 6.858934 3.003479 9.676262 6.582078 47 H 6.636827 7.883318 3.488140 10.593309 7.713124 48 H 6.082500 6.879859 4.192031 11.362430 6.944792 11 12 13 14 15 11 C 0.000000 12 C 2.537141 0.000000 13 C 3.345397 1.560967 0.000000 14 C 4.789262 2.564357 1.573180 0.000000 15 C 5.857747 3.936770 2.566841 1.540600 0.000000 16 C 5.448770 2.972852 2.529551 1.507682 2.492856 17 C 7.217681 4.777559 4.830259 3.932121 4.708852 18 C 6.647895 4.362365 4.279842 3.685027 4.376881 19 C 10.276742 8.919890 8.930993 8.938883 9.294094 20 C 7.331093 5.325387 5.284878 4.945179 5.505609 21 C 8.335151 6.374367 6.536145 6.164900 6.803233 22 C 9.194309 7.446544 7.599243 7.362112 7.917345 23 C 9.167259 7.630807 7.630078 7.559547 7.963477 24 C 8.259643 6.776941 6.589081 6.605239 6.891839 25 C 7.298113 5.582566 5.334456 5.241701 5.581069 26 C 3.241364 2.519108 1.528214 2.548504 3.021330 27 C 3.592437 3.579741 2.542349 3.645866 3.700204 28 C 4.245243 4.715127 3.818034 4.797160 4.710861 29 C 4.587894 5.072147 4.360235 5.148993 5.158978 30 C 4.312074 4.386749 3.855374 4.439299 4.694696 31 C 3.648609 3.108954 2.564299 3.133079 3.654409 32 H 3.135966 4.463351 5.197446 6.620420 7.586698 33 H 1.080765 2.873450 3.533295 4.856904 5.869835 34 H 4.260842 2.626811 1.934611 2.543455 3.138019 35 H 4.937750 2.773596 2.175038 1.092673 2.162328 36 H 8.141407 5.734729 5.889149 4.969966 5.711155 37 H 8.603877 6.537581 6.833276 6.335213 7.085485 38 H 10.041236 8.311225 8.563521 8.295971 8.898947 39 H 8.484686 7.227677 6.924860 7.077227 7.228711 40 H 6.732566 5.091025 4.611529 4.611164 4.802864 41 H 3.856325 3.821633 2.738233 3.893519 3.849513 42 H 5.413301 6.116994 5.443438 6.201777 6.128746 43 H 4.985107 5.063011 4.700004 5.107413 5.407020 44 H 2.767956 1.091124 2.192253 2.837942 4.257651 45 H 3.325640 1.090237 2.185619 2.753147 4.193327 46 H 5.996856 4.216457 2.774497 2.168131 1.091674 47 H 6.827325 4.737672 3.522133 2.180231 1.093276 48 H 5.831548 4.259439 2.827435 2.177597 1.092650 16 17 18 19 20 16 C 0.000000 17 C 2.446427 0.000000 18 C 2.239276 1.373336 0.000000 19 C 7.758964 6.635031 5.716820 0.000000 20 C 3.605434 2.543355 1.472397 4.244540 0.000000 21 C 4.739377 3.042081 2.509602 3.728199 1.405614 22 C 5.995594 4.422779 3.783520 2.459356 2.430253 23 C 6.342972 5.226971 4.283919 1.432920 2.811624 24 C 5.549858 4.957226 3.771820 2.460933 2.429746 25 C 4.163320 3.773598 2.491623 3.730632 1.405223 26 C 3.876208 6.263340 5.776039 10.311668 6.779709 27 C 4.903627 7.279127 6.600963 10.575383 7.415882 28 C 6.160311 8.572547 7.957198 11.920838 8.801598 29 C 6.600941 9.015129 8.588149 12.955536 9.583105 30 C 5.881093 8.222833 7.977943 12.750712 9.107303 31 C 4.529858 6.852982 6.613852 11.495063 7.765685 32 H 6.748267 7.915317 6.996907 8.717952 7.045655 33 H 5.728244 7.641422 7.202868 11.202106 8.035881 34 H 2.513424 4.260402 3.235754 7.106045 3.817625 35 H 2.123481 4.279225 4.344657 9.821335 5.712823 36 H 3.505948 1.079792 2.212322 6.627766 2.942483 37 H 4.849753 2.754412 2.735074 4.593142 2.164000 38 H 6.886377 5.087880 4.658379 2.677271 3.413808 39 H 6.188613 5.895987 4.641151 2.680485 3.412940 40 H 3.777378 4.040657 2.689325 4.604591 2.152865 41 H 4.935852 7.197758 6.344047 9.831637 6.973308 42 H 7.667206 10.083749 9.667077 13.976920 10.656408 43 H 6.514969 8.766076 8.664211 13.630130 9.868471 44 H 3.386927 5.126571 4.983744 9.832458 6.088041 45 H 2.560808 3.911057 3.503254 8.069963 4.428065 46 H 2.772611 4.832743 4.217970 8.603005 5.111513 47 H 2.706882 4.529719 4.431803 9.474079 5.616476 48 H 3.444948 5.740031 5.429852 10.267990 6.549889 21 22 23 24 25 21 C 0.000000 22 C 1.387843 0.000000 23 C 2.418453 1.405419 0.000000 24 C 2.791964 2.428371 1.404354 0.000000 25 C 2.418043 2.793545 2.419362 1.388905 0.000000 26 C 8.054046 9.093848 9.049881 7.936616 6.726836 27 C 8.747550 9.654653 9.412403 8.187712 7.103937 28 C 10.133991 11.043142 10.780770 9.537693 8.476755 29 C 10.877215 11.886283 11.752669 10.566199 9.423847 30 C 10.336092 11.444514 11.473435 10.381151 9.150491 31 C 8.972304 10.103457 10.189977 9.146423 7.884403 32 H 7.832641 8.250916 7.939497 7.152388 6.674308 33 H 9.070378 10.014573 10.042921 9.115771 8.073421 34 H 5.148577 6.027388 5.858772 4.727894 3.549373 35 H 6.822432 8.091641 8.418755 7.551192 6.174350 36 H 2.940027 4.265118 5.291597 5.297574 4.297335 37 H 1.084982 2.135890 3.396059 3.876657 3.406043 38 H 2.150643 1.084559 2.158680 3.409942 3.878062 39 H 3.876523 3.410236 2.157870 1.084572 2.150708 40 H 3.398971 3.877051 3.402055 2.146269 1.083523 41 H 8.323152 9.115306 8.740119 7.462664 6.481013 42 H 11.956201 12.954607 12.793628 11.588075 10.467270 43 H 11.048836 12.209830 12.324104 11.279805 10.016460 44 H 7.055899 8.206738 8.514906 7.731241 6.500393 45 H 5.378430 6.471199 6.761137 6.030159 4.842831 46 H 6.473678 7.459028 7.335572 6.169355 4.939104 47 H 6.823268 7.977977 8.128763 7.151752 5.838564 48 H 7.862362 8.963186 8.960122 7.837469 6.555201 26 27 28 29 30 26 C 0.000000 27 C 1.398003 0.000000 28 C 2.413117 1.389585 0.000000 29 C 2.832459 2.435898 1.389670 0.000000 30 C 2.450535 2.795527 2.389647 1.394594 0.000000 31 C 1.398306 2.385160 2.727737 2.398764 1.387518 32 H 5.614542 5.560462 6.381021 7.171387 7.214014 33 H 3.042975 3.473121 3.855832 3.891283 3.500666 34 H 3.210539 3.628372 5.017538 5.901096 5.656632 35 H 2.760886 4.045595 5.002508 5.055122 4.096696 36 H 7.316317 8.353725 9.641713 10.052934 9.215626 37 H 8.357860 9.190251 10.560460 11.188516 10.523747 38 H 10.072138 10.677279 12.066230 12.878766 12.391149 39 H 8.157414 8.224458 9.524208 10.647268 10.603700 40 H 5.907175 6.170008 7.523706 8.521832 8.340182 41 H 2.150450 1.081449 2.148976 3.409427 3.876809 42 H 3.915780 3.409221 2.147432 1.083647 2.170203 43 H 3.415507 3.878813 3.388972 2.170863 1.083973 44 H 2.733378 3.973311 4.902575 4.954341 4.024231 45 H 3.466006 4.491187 5.710690 6.128741 5.424026 46 H 3.342998 3.695223 4.800362 5.512828 5.283794 47 H 4.029728 4.760405 5.691270 6.022757 5.463421 48 H 2.683974 3.213260 3.975282 4.304904 3.920171 31 32 33 34 35 31 C 0.000000 32 H 6.486278 0.000000 33 H 3.047280 4.167452 0.000000 34 H 4.450378 4.855448 4.843877 0.000000 35 H 2.821652 7.141503 4.805345 3.539054 0.000000 36 H 7.849135 8.718706 8.573896 5.297114 5.226352 37 H 9.140195 8.322843 9.275731 5.687972 6.840653 38 H 11.036314 9.017353 10.866639 7.052959 8.963874 39 H 9.443334 7.170633 9.364016 4.998953 8.085161 40 H 7.129909 6.297148 7.466289 2.753565 5.626203 41 H 3.373409 5.185301 4.018299 3.191377 4.534419 42 H 3.394550 7.944757 4.653717 6.953870 6.063878 43 H 2.135922 8.015579 4.051823 6.574131 4.562726 44 H 2.791771 5.177541 2.741823 3.623987 2.605706 45 H 4.101703 4.599631 3.821470 2.525935 3.063071 46 H 4.282141 7.317069 6.162724 2.698207 3.063317 47 H 4.465158 8.551720 6.812278 3.958549 2.528153 48 H 3.114556 7.832137 5.678975 3.790986 2.480915 36 37 38 39 40 36 H 0.000000 37 H 2.320276 0.000000 38 H 4.727895 2.462128 0.000000 39 H 6.311787 4.961163 4.304305 0.000000 40 H 4.766485 4.301724 4.961577 2.477386 0.000000 41 H 8.273437 8.877024 10.160009 7.395438 5.501186 42 H 11.117545 12.272084 13.951474 11.629166 9.546337 43 H 9.708698 11.151572 13.123946 11.556509 9.249901 44 H 6.017360 7.076239 9.016643 8.240985 6.056597 45 H 4.816537 5.494938 7.295762 6.595178 4.525596 46 H 5.846372 6.912965 8.486379 6.391047 4.054738 47 H 5.425780 7.015251 8.911262 7.564374 5.173258 48 H 6.740563 8.147048 9.955415 8.097590 5.711854 41 42 43 44 45 41 H 0.000000 42 H 4.290665 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.462146 5.951219 4.498576 0.000000 45 H 4.572212 7.184317 6.067565 1.775068 0.000000 46 H 3.533339 6.475618 6.118025 4.772299 4.395149 47 H 4.927837 6.944776 6.044665 4.952903 4.849522 48 H 3.563746 5.208354 4.622322 4.450579 4.753230 46 47 48 46 H 0.000000 47 H 1.778629 0.000000 48 H 1.773141 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319408 0.0727070 0.0650476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9906245594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9319939306 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000515 -0.000242 0.000370 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157184 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000918 -0.000012144 0.000009752 2 9 -0.000000615 0.000000083 0.000002099 3 9 -0.000002034 0.000001303 0.000002519 4 8 -0.000000620 0.000005021 0.000025974 5 7 -0.000015480 0.000019757 0.000000086 6 7 0.000007549 -0.000013144 -0.000010201 7 7 -0.000003081 -0.000002201 -0.000001006 8 7 0.000000680 -0.000012264 -0.000005066 9 7 -0.015868593 0.009271827 -0.014472932 10 6 0.000000742 -0.000000936 0.000000693 11 6 -0.000001821 0.000006677 0.000001602 12 6 0.000003931 -0.000001179 -0.000007218 13 6 0.000005425 -0.000012482 0.000001405 14 6 -0.000009849 0.000003521 -0.000008808 15 6 -0.000003458 -0.000001637 -0.000000413 16 6 0.000009608 0.000005046 0.000002857 17 6 -0.000012756 0.000008613 0.000003604 18 6 0.000021559 -0.000007487 0.000002988 19 6 0.015523431 -0.009070013 0.014159917 20 6 -0.000044041 0.000025495 -0.000040698 21 6 0.000029502 -0.000037676 0.000072274 22 6 -0.000235795 0.000098256 0.000091375 23 6 0.000446349 -0.000261973 0.000410276 24 6 0.000042925 0.000016128 -0.000268792 25 6 0.000076996 -0.000020379 0.000025988 26 6 0.000017903 0.000006343 0.000002447 27 6 -0.000002724 -0.000007231 -0.000001957 28 6 0.000003204 -0.000000809 -0.000001763 29 6 0.000001030 0.000002550 0.000001250 30 6 -0.000000927 -0.000002842 -0.000001336 31 6 0.000001756 0.000000415 -0.000000521 32 1 -0.000000821 0.000000844 0.000000792 33 1 -0.000001764 0.000003367 0.000002622 34 1 -0.000004416 -0.000009456 -0.000011993 35 1 0.000005599 0.000006988 -0.000003004 36 1 -0.000000791 0.000005986 0.000003010 37 1 0.000003867 -0.000007290 0.000006024 38 1 0.000004054 -0.000000683 -0.000010444 39 1 -0.000008623 0.000003408 0.000006596 40 1 0.000006286 -0.000004579 0.000003261 41 1 0.000001616 0.000002154 0.000000391 42 1 -0.000000583 -0.000001756 -0.000000582 43 1 0.000000564 0.000000280 0.000000063 44 1 -0.000011978 -0.000013969 0.000001249 45 1 0.000015517 0.000008769 0.000005570 46 1 0.000003714 0.000003273 -0.000004803 47 1 0.000003714 -0.000004331 0.000003535 48 1 -0.000005834 0.000000356 0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868593 RMS 0.002727940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393184 RMS 0.001451275 Search for a local minimum. Step number 197 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311997 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 0.00001 0.00000 0.00002 0.00002 3.31653 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58095 0.00000 0.00000 0.00000 0.00000 2.58096 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84283 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57169 R8 2.55919 0.00000 0.00000 0.00000 0.00000 2.55919 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50379 R11 2.57878 0.00000 0.00000 0.00000 0.00000 2.57879 R12 2.49802 -0.00000 0.00000 -0.00000 -0.00000 2.49801 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61739 -0.00000 0.00000 -0.00000 -0.00000 2.61739 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94980 0.00000 0.00000 0.00000 0.00000 2.94980 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91131 0.00000 0.00000 0.00000 0.00000 2.91131 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78243 -0.00003 0.00000 -0.00007 -0.00007 2.78236 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65623 0.00007 0.00000 0.00015 0.00015 2.65637 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86818 0.00000 0.00000 0.00001 0.00001 1.86818 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91206 A4 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A5 2.26493 0.00000 0.00000 0.00000 0.00000 2.26493 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78299 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78653 A8 1.96724 -0.00001 0.00000 -0.00001 -0.00001 1.96723 A9 2.01419 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95471 0.00000 0.00000 0.00000 0.00000 1.95471 A16 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A17 1.85678 -0.00000 0.00000 -0.00000 -0.00000 1.85678 A18 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A19 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.90113 0.00000 0.00000 0.00000 0.00000 1.90113 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92498 0.00000 0.00000 0.00001 0.00001 1.92498 A23 1.86771 0.00000 0.00000 0.00000 0.00000 1.86771 A24 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A25 1.90697 0.00000 0.00000 0.00000 0.00000 1.90698 A26 1.92873 -0.00000 0.00000 -0.00001 -0.00001 1.92872 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92619 0.00000 0.00000 0.00001 0.00001 1.92620 A29 1.88483 -0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91504 -0.00000 0.00000 -0.00001 -0.00001 1.91503 A31 1.90624 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89262 -0.00000 0.00000 -0.00000 -0.00000 1.89262 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 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-3.13995 D120 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00168 D121 3.13357 0.00000 0.00000 0.00000 0.00000 3.13357 D122 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D123 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032676 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.636690D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012197 7.923137 6.659525 2 9 0 -2.050351 10.792349 2.835347 3 9 0 2.376091 9.527997 -0.064943 4 8 0 1.080811 8.396733 4.427917 5 7 0 1.117077 11.147028 5.106528 6 7 0 2.112821 10.852830 5.986268 7 7 0 2.784360 12.455969 4.520645 8 7 0 -0.511783 7.354712 6.482084 9 7 0 3.779849 4.328812 12.021152 10 6 0 3.082097 11.665935 5.592759 11 6 0 1.544006 12.095649 4.239417 12 6 0 -0.120203 10.396052 5.121946 13 6 0 -0.069648 9.166165 4.162028 14 6 0 -1.364920 8.292520 4.346204 15 6 0 -1.340108 7.063850 3.417116 16 6 0 -1.495723 7.843933 5.779649 17 6 0 -2.217639 7.247681 8.039818 18 6 0 -0.890918 7.016557 7.770613 19 6 0 3.001629 4.783534 11.311348 20 6 0 0.108063 6.452506 8.693508 21 6 0 -0.129461 6.386487 10.077413 22 6 0 0.812462 5.839183 10.937138 23 6 0 2.026927 5.348675 10.426936 24 6 0 2.278813 5.419709 9.046953 25 6 0 1.328233 5.965832 8.194316 26 6 0 0.044367 9.657051 2.719299 27 6 0 1.171685 9.351441 1.951075 28 6 0 1.279131 9.838111 0.653943 29 6 0 0.299042 10.633605 0.072737 30 6 0 -0.830506 10.946918 0.828281 31 6 0 -0.934823 10.457027 2.122240 32 1 0 4.036102 11.695646 6.100532 33 1 0 0.924741 12.479111 3.440967 34 1 0 0.969077 8.013763 5.317768 35 1 0 -2.229031 8.913607 4.098212 36 1 0 -2.763843 7.040344 8.947908 37 1 0 -1.050380 6.783901 10.491111 38 1 0 0.621813 5.795499 12.003902 39 1 0 3.216909 5.044759 8.652418 40 1 0 1.521093 6.014917 7.129228 41 1 0 1.961603 8.746174 2.374409 42 1 0 0.425006 10.994542 -0.941239 43 1 0 -1.629630 11.562948 0.432169 44 1 0 -0.946864 11.054011 4.849416 45 1 0 -0.261556 10.057229 6.148511 46 1 0 -0.443344 6.472555 3.611886 47 1 0 -2.221411 6.438514 3.582984 48 1 0 -1.328834 7.377501 2.370514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876664 0.000000 3 F 8.765140 5.440924 0.000000 4 O 4.685838 4.251990 4.810748 0.000000 5 N 5.464081 3.913651 5.563316 2.833011 0.000000 6 N 5.941564 5.221490 6.200133 3.086408 1.360882 7 N 7.662992 5.383521 5.455943 4.403189 2.199186 8 N 2.570343 5.242445 7.478405 2.800316 4.350518 9 N 9.370064 12.654942 13.231620 9.027182 10.069283 10 C 7.230971 5.891391 6.089237 4.006206 2.089734 11 C 6.635192 4.073009 5.080621 3.732568 1.354265 12 C 4.104033 3.018452 5.821410 2.433390 1.447434 13 C 4.054775 2.885782 4.896922 1.409354 2.494837 14 C 2.863812 3.000274 5.914370 2.449313 3.858318 15 C 3.747995 3.839870 5.657462 2.942642 5.056107 16 C 1.755035 4.203532 7.210150 2.961637 4.265004 17 C 1.729963 6.299140 9.591107 5.024532 5.910113 18 C 2.560513 6.321212 8.853056 4.119006 5.309442 19 C 8.225732 11.552963 12.341849 8.007895 9.085449 20 C 4.004480 7.603356 9.555787 4.787643 5.993586 21 C 4.727940 8.691890 10.909365 6.117406 6.994734 22 C 6.104822 9.918093 11.708888 6.998788 7.890629 23 C 6.798089 10.192644 11.299034 6.795148 7.921835 24 C 6.321531 9.283909 9.995706 5.624356 7.048316 25 C 5.002595 7.964210 9.055517 4.489573 6.035215 26 C 5.279622 2.385416 3.633950 2.362623 3.011578 27 C 6.458670 3.638635 2.355014 2.656025 3.630978 28 C 7.625591 4.093232 1.347697 4.044723 4.643818 29 C 7.854725 3.629995 2.357001 4.958058 5.125606 30 C 6.921447 2.353769 3.618487 4.807697 4.704947 31 C 5.596698 1.365784 4.075416 3.691034 3.686783 32 H 8.013914 6.965794 6.742953 4.734365 3.132049 33 H 6.827554 3.473199 4.806963 4.202884 2.141386 34 H 4.202269 4.795821 5.765949 0.975185 3.143863 35 H 2.855644 2.270776 6.238307 3.366142 4.147446 36 H 2.465299 7.207635 10.669528 6.086993 6.832466 37 H 4.452823 8.699328 11.432456 6.626125 7.261438 38 H 6.804060 10.778282 12.754060 8.023257 8.744022 39 H 7.145518 9.727133 9.838637 5.800436 7.363445 40 H 4.940915 7.349591 8.051637 3.628221 5.531104 41 H 6.616517 4.527148 2.594895 2.261592 3.733872 42 H 8.889291 4.520053 2.593334 6.000543 6.089146 43 H 7.344364 2.558534 4.520392 5.773855 5.437557 44 H 4.164669 2.311411 6.125493 3.369014 2.081974 45 H 3.518737 3.836305 6.770840 2.742196 2.043042 46 H 4.241614 4.673981 5.550136 2.586777 5.149715 47 H 3.506358 4.420871 6.632443 3.931056 5.969656 48 H 4.639724 3.521057 4.927733 3.328382 5.260950 6 7 8 9 10 6 N 0.000000 7 N 2.273560 0.000000 8 N 4.401273 6.382369 0.000000 9 N 9.042213 11.104021 7.632526 0.000000 10 C 1.324948 1.364635 5.682739 9.779800 0.000000 11 C 2.218027 1.321892 5.633145 11.219544 2.093302 12 C 2.437641 3.611275 3.354559 9.981025 3.476923 13 C 3.306941 4.369986 2.976493 9.999222 4.269583 14 C 4.619488 5.880583 2.483810 10.054077 5.719247 15 C 5.734076 6.877787 3.188221 10.379010 6.743034 16 C 4.702950 6.416781 1.304182 8.896297 5.966495 17 C 5.997253 8.033109 2.312560 7.767927 7.320948 18 C 5.188768 7.325104 1.385062 6.863463 6.491888 19 C 8.122980 10.248274 6.502062 1.147266 8.948530 20 C 5.541755 7.785687 2.467505 5.391225 6.755692 21 C 6.458599 8.729641 3.742996 4.826474 7.635365 22 C 7.165103 9.425583 4.888554 3.501670 8.225854 23 C 7.072667 9.272087 5.102067 2.579609 8.024365 24 C 6.238120 8.381646 4.255609 3.505571 7.182761 25 C 5.419760 7.598555 2.871652 4.830624 6.506560 26 C 4.047403 4.311189 4.446191 11.352023 4.638986 27 C 4.407118 4.340680 5.229822 11.551441 4.718942 28 C 5.491665 4.906147 6.583455 12.877089 5.566285 29 C 6.189322 5.411257 7.244882 13.951023 6.267514 30 C 5.939432 5.383125 6.706044 13.796198 6.206907 31 C 4.937156 4.855970 5.367640 12.560717 5.444410 32 H 2.102952 2.154296 6.298615 9.454610 1.081130 33 H 3.245749 2.150448 6.129557 12.173685 3.153672 34 H 3.132944 4.864550 1.995727 8.149519 4.228337 35 H 5.116348 6.153118 3.325950 10.949884 6.165797 36 H 6.862085 8.928170 3.354235 7.721214 8.174848 37 H 6.845117 9.084275 4.085120 5.630240 8.056394 38 H 8.000726 10.248785 5.848646 3.482048 9.034256 39 H 6.485449 8.496157 4.893809 3.489678 7.295181 40 H 5.006186 7.063123 2.519212 5.645870 6.060650 41 H 4.184064 4.364153 4.992675 10.764700 4.487570 42 H 7.131561 6.126540 8.320557 14.956955 7.085480 43 H 6.734851 6.082469 7.453879 14.693527 6.988753 44 H 3.270257 3.999452 4.066905 10.908892 4.142408 45 H 2.509376 4.204938 2.734499 9.145252 3.751908 46 H 5.599864 6.858947 3.003485 9.651256 6.582081 47 H 6.636831 7.883319 3.488127 10.567339 7.713127 48 H 6.082482 6.879845 4.192029 11.337018 6.944771 11 12 13 14 15 11 C 0.000000 12 C 2.537140 0.000000 13 C 3.345406 1.560967 0.000000 14 C 4.789263 2.564360 1.573183 0.000000 15 C 5.857755 3.936773 2.566845 1.540600 0.000000 16 C 5.448795 2.972868 2.529563 1.507682 2.492852 17 C 7.217744 4.777600 4.830290 3.932125 4.708846 18 C 6.647960 4.362387 4.279857 3.685015 4.376865 19 C 10.276377 8.919356 8.930452 8.938287 9.293516 20 C 7.331162 5.325385 5.284869 4.945138 5.505566 21 C 8.335300 6.374430 6.536204 6.164907 6.803238 22 C 9.194455 7.446569 7.599279 7.362083 7.917329 23 C 9.167348 7.630800 7.630067 7.559508 7.963437 24 C 8.259572 6.776795 6.588907 6.605064 6.891651 25 C 7.298113 5.582498 5.334375 5.241614 5.580980 26 C 3.241363 2.519110 1.528213 2.548499 3.021325 27 C 3.592466 3.579750 2.542351 3.645863 3.700196 28 C 4.245263 4.715134 3.818034 4.797150 4.710845 29 C 4.587889 5.072150 4.360231 5.148977 5.158956 30 C 4.312045 4.386746 3.855367 4.439280 4.694675 31 C 3.648577 3.108948 2.564291 3.133063 3.654395 32 H 3.135968 4.463345 5.197427 6.620421 7.586691 33 H 1.080765 2.873453 3.533320 4.856906 5.869851 34 H 4.260890 2.626819 1.934610 2.543459 3.138017 35 H 4.937726 2.773595 2.175038 1.092674 2.162331 36 H 8.141472 5.734771 5.889181 4.969972 5.711151 37 H 8.604022 6.537645 6.833324 6.335200 7.085459 38 H 10.041393 8.311258 8.563556 8.295937 8.898918 39 H 8.484589 7.227509 6.924669 7.077046 7.228521 40 H 6.732522 5.090912 4.611410 4.611049 4.802761 41 H 3.856375 3.821646 2.738240 3.893525 3.849513 42 H 5.413297 6.116997 5.443434 6.201758 6.128720 43 H 4.985065 5.063005 4.699996 5.107391 5.406997 44 H 2.767950 1.091124 2.192252 2.837926 4.257641 45 H 3.325635 1.090237 2.185620 2.753165 4.193341 46 H 5.996878 4.216460 2.774499 2.168132 1.091674 47 H 6.827331 4.737678 3.522139 2.180234 1.093277 48 H 5.831547 4.259439 2.827436 2.177594 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446434 0.000000 18 C 2.239258 1.373346 0.000000 19 C 7.758345 6.634433 5.716216 0.000000 20 C 3.605381 2.543325 1.472363 4.243970 0.000000 21 C 4.739366 3.042029 2.509608 3.727705 1.405691 22 C 5.995534 4.422651 3.783464 2.459041 2.430271 23 C 6.342921 5.226940 4.283889 1.432346 2.811629 24 C 5.549708 4.957205 3.771759 2.460624 2.429764 25 C 4.163245 3.773621 2.491622 3.730144 1.405297 26 C 3.876211 6.263358 5.776048 10.311153 6.779700 27 C 4.903634 7.279156 6.600987 10.574932 7.415897 28 C 6.160311 8.572566 7.957215 11.920405 8.801610 29 C 6.600932 9.015128 8.588150 12.955064 9.583097 30 C 5.881078 8.222819 7.977929 12.750187 9.107275 31 C 4.529847 6.852973 6.613839 11.494516 7.765653 32 H 6.748315 7.915460 6.997039 8.717800 7.045817 33 H 5.728260 7.641456 7.202912 11.201709 8.035927 34 H 2.513447 4.260469 3.235806 7.105537 3.817655 35 H 2.123481 4.279216 4.344637 9.820725 5.712772 36 H 3.505959 1.079795 2.212339 6.627195 2.942468 37 H 4.849729 2.754347 2.735081 4.592716 2.164068 38 H 6.886317 5.087759 4.658334 2.677168 3.413840 39 H 6.188463 5.895969 4.641100 2.680391 3.412970 40 H 3.777280 4.040668 2.689322 4.604174 2.152931 41 H 4.935870 7.197806 6.344089 9.831229 6.973345 42 H 7.667195 10.083745 9.667076 13.976462 10.656401 43 H 6.514948 8.766049 8.664186 13.629584 9.868431 44 H 3.386913 5.126566 4.983729 9.831890 6.088002 45 H 2.560841 3.911121 3.503283 8.069395 4.428054 46 H 2.772611 4.832755 4.217969 8.602462 5.111490 47 H 2.706873 4.529694 4.431769 9.473475 5.616413 48 H 3.444941 5.740020 5.429836 10.267429 6.549851 21 22 23 24 25 21 C 0.000000 22 C 1.387764 0.000000 23 C 2.418518 1.405642 0.000000 24 C 2.792184 2.428774 1.404581 0.000000 25 C 2.418238 2.793767 2.419431 1.388827 0.000000 26 C 8.054107 9.093897 9.049879 7.936436 6.726754 27 C 8.747645 9.654757 9.412428 8.187535 7.103866 28 C 10.134083 11.043248 10.780799 9.537518 8.476685 29 C 10.877277 11.886349 11.752681 10.566018 9.423767 30 C 10.336123 11.444531 11.473423 10.380967 9.150402 31 C 8.972328 10.103460 10.189956 9.146238 7.884311 32 H 7.832922 8.251229 7.939685 7.152401 6.674373 33 H 9.070492 10.014681 10.042992 9.115687 8.073409 34 H 5.148692 6.027491 5.858783 4.727721 3.549302 35 H 6.822417 8.091580 8.418709 7.551027 6.174267 36 H 2.939946 4.264948 5.291573 5.297608 4.297391 37 H 1.084978 2.135794 3.396147 3.876873 3.406216 38 H 2.150591 1.084546 2.158893 3.410340 3.878271 39 H 3.876730 3.410634 2.158087 1.084559 2.150657 40 H 3.399145 3.877269 3.402150 2.146178 1.083520 41 H 8.323277 9.115452 8.740164 7.462495 6.480955 42 H 11.956266 12.954678 12.793645 11.587896 10.467192 43 H 11.048846 12.209819 12.324081 11.279619 10.016366 44 H 7.055911 8.206706 8.514871 7.731085 6.500307 45 H 5.378482 6.471196 6.761106 6.030011 4.842756 46 H 6.473713 7.459057 7.335547 6.169163 4.939020 47 H 6.823237 7.977917 8.128703 7.151569 5.838475 48 H 7.862372 8.963182 8.960090 7.837277 6.555112 26 27 28 29 30 26 C 0.000000 27 C 1.398003 0.000000 28 C 2.413115 1.389584 0.000000 29 C 2.832456 2.435898 1.389671 0.000000 30 C 2.450533 2.795529 2.389648 1.394593 0.000000 31 C 1.398304 2.385161 2.727737 2.398763 1.387518 32 H 5.614495 5.560411 6.380961 7.171322 7.213951 33 H 3.043006 3.473194 3.855901 3.891319 3.500661 34 H 3.210533 3.628368 5.017534 5.901090 5.656624 35 H 2.760878 4.045586 5.002490 5.055096 4.096667 36 H 7.316335 8.353755 9.641733 10.052933 9.215610 37 H 8.357902 9.190324 10.560526 11.188551 10.523752 38 H 10.072183 10.677379 12.066332 12.878825 12.391160 39 H 8.157215 8.224260 9.524012 10.647068 10.603498 40 H 5.907058 6.169907 7.523609 8.521723 8.340060 41 H 2.150452 1.081449 2.148976 3.409427 3.876810 42 H 3.915777 3.409221 2.147432 1.083646 2.170202 43 H 3.415505 3.878815 3.388973 2.170863 1.083973 44 H 2.733392 3.973333 4.902598 4.954360 4.024243 45 H 3.466009 4.491189 5.710692 6.128744 5.424029 46 H 3.342991 3.695213 4.800346 5.512808 5.283775 47 H 4.029725 4.760397 5.691252 6.022733 5.463398 48 H 2.683967 3.213249 3.975262 4.304878 3.920147 31 32 33 34 35 31 C 0.000000 32 H 6.486222 0.000000 33 H 3.047268 4.167454 0.000000 34 H 4.450368 4.855473 4.843932 0.000000 35 H 2.821628 7.141492 4.805316 3.539058 0.000000 36 H 7.849126 8.718867 8.573928 5.297184 5.226346 37 H 9.140198 8.323144 9.275832 5.688079 6.840616 38 H 11.036313 9.017698 10.866752 7.053061 8.963807 39 H 9.443132 7.170600 9.363912 4.998762 8.084988 40 H 7.129783 6.297156 7.466239 2.753452 5.626091 41 H 3.373409 5.185260 4.018389 3.191379 4.534418 42 H 3.394548 7.944690 4.653752 6.953864 6.063849 43 H 2.135921 8.015514 4.051793 6.574122 4.562693 44 H 2.791778 5.177542 2.741814 3.623988 2.605683 45 H 4.101705 4.599628 3.821466 2.525934 3.063095 46 H 4.282127 7.317067 6.162758 2.698201 3.063319 47 H 4.465146 8.551723 6.812287 3.958548 2.528162 48 H 3.114541 7.832111 5.678987 3.790981 2.480911 36 37 38 39 40 36 H 0.000000 37 H 2.320171 0.000000 38 H 4.727728 2.462053 0.000000 39 H 6.311820 4.961367 4.304716 0.000000 40 H 4.766527 4.301868 4.961783 2.477317 0.000000 41 H 8.273488 8.877129 10.160151 7.395246 5.501102 42 H 11.117539 12.272118 13.951539 11.628967 9.546230 43 H 9.708666 11.151553 13.123928 11.556306 9.249774 44 H 6.017356 7.076248 9.016616 8.240810 6.056470 45 H 4.816603 5.495007 7.295772 6.595008 4.525476 46 H 5.846386 6.912971 8.486395 6.390853 4.054645 47 H 5.425757 7.015185 8.911187 7.564194 5.173164 48 H 6.740552 8.147024 9.955397 8.097394 5.711750 41 42 43 44 45 41 H 0.000000 42 H 4.290665 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462169 5.951239 4.498584 0.000000 45 H 4.572215 7.184321 6.067568 1.775069 0.000000 46 H 3.533337 6.475596 6.118005 4.772290 4.395156 47 H 4.927836 6.944747 6.044640 4.952891 4.849542 48 H 3.563743 5.208325 4.622297 4.450571 4.753240 46 47 48 46 H 0.000000 47 H 1.778628 0.000000 48 H 1.773140 1.774394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320822 0.0727591 0.0650984 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8617617114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8031168613 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000557 0.000231 -0.000351 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120188 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002499 0.000003455 -0.000022717 2 9 0.000002151 0.000001986 -0.000003022 3 9 0.000005477 -0.000000402 -0.000003238 4 8 0.000003899 0.000014208 0.000012617 5 7 -0.000008572 0.000022049 0.000000457 6 7 0.000006091 -0.000008476 -0.000014671 7 7 0.000005183 0.000002004 -0.000000639 8 7 -0.000007333 -0.000001316 0.000000322 9 7 0.027138614 -0.015853335 0.024749658 10 6 -0.000001839 -0.000000203 -0.000001669 11 6 -0.000005250 0.000000864 0.000006057 12 6 -0.000002445 -0.000005305 -0.000005131 13 6 0.000000798 -0.000021241 0.000003746 14 6 -0.000008778 -0.000000443 -0.000005865 15 6 -0.000001766 0.000004048 -0.000003145 16 6 -0.000021875 0.000013932 0.000001253 17 6 0.000025875 -0.000003175 -0.000003860 18 6 -0.000036927 0.000006989 -0.000006852 19 6 -0.026548847 0.015511668 -0.024212426 20 6 0.000076433 -0.000038879 0.000069836 21 6 -0.000062942 0.000036310 -0.000128473 22 6 0.000403078 -0.000164826 -0.000155730 23 6 -0.000764339 0.000445876 -0.000701359 24 6 -0.000074438 -0.000029475 0.000460024 25 6 -0.000116203 0.000071072 -0.000039393 26 6 0.000020850 0.000006679 0.000005467 27 6 -0.000004094 -0.000005132 -0.000003261 28 6 -0.000004999 0.000001226 0.000003133 29 6 0.000002651 0.000001884 0.000000542 30 6 -0.000001822 -0.000002381 -0.000000924 31 6 -0.000000763 0.000000641 0.000001302 32 1 -0.000000495 0.000000902 0.000000737 33 1 -0.000001866 0.000002672 0.000002814 34 1 -0.000012530 -0.000018859 0.000003240 35 1 0.000006170 0.000005464 -0.000003209 36 1 0.000003509 0.000004732 -0.000001042 37 1 -0.000011273 0.000002840 -0.000010707 38 1 -0.000008394 0.000000614 0.000017776 39 1 0.000015242 -0.000004113 -0.000010551 40 1 -0.000011634 0.000003606 -0.000005447 41 1 0.000000709 0.000001735 0.000001919 42 1 -0.000000508 -0.000001608 -0.000000949 43 1 0.000000363 0.000000335 -0.000000113 44 1 -0.000011163 -0.000013479 0.000001736 45 1 0.000014296 0.000005984 0.000003265 46 1 0.000003658 0.000003010 -0.000003791 47 1 0.000004077 -0.000002824 0.000005301 48 1 -0.000005531 -0.000001313 -0.000003015 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138614 RMS 0.004665061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004804 RMS 0.002481826 Search for a local minimum. Step number 198 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312015 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 -0.00002 0.00000 -0.00002 -0.00002 3.31651 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58096 -0.00000 0.00000 -0.00000 -0.00000 2.58095 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57169 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55919 -0.00000 0.00000 -0.00000 -0.00000 2.55919 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50379 0.00000 0.00000 0.00000 0.00000 2.50379 R11 2.57879 -0.00000 0.00000 -0.00000 -0.00000 2.57878 R12 2.49801 0.00000 0.00000 0.00000 0.00000 2.49802 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61739 0.00000 0.00000 0.00000 0.00000 2.61739 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94980 -0.00000 0.00000 -0.00000 -0.00000 2.94980 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91131 -0.00000 0.00000 -0.00000 -0.00000 2.91131 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78236 0.00005 0.00000 0.00007 0.00007 2.78243 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65637 -0.00012 0.00000 -0.00014 -0.00014 2.65623 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86818 -0.00001 0.00000 -0.00001 -0.00001 1.86818 A3 1.91206 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10181 0.00000 0.00000 0.00001 0.00001 2.10182 A5 2.26493 -0.00000 0.00000 -0.00000 -0.00000 2.26493 A6 1.78299 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96723 0.00001 0.00000 0.00002 0.00002 1.96724 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95471 0.00000 0.00000 0.00000 0.00000 1.95471 A16 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90932 A17 1.85678 0.00000 0.00000 0.00000 0.00000 1.85678 A18 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A19 1.91598 -0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.90113 0.00000 0.00000 0.00000 0.00000 1.90113 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A23 1.86771 0.00000 0.00000 0.00000 0.00000 1.86771 A24 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A25 1.90698 -0.00000 0.00000 -0.00000 -0.00000 1.90697 A26 1.92872 0.00000 0.00000 0.00000 0.00000 1.92873 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92620 -0.00001 0.00000 -0.00001 -0.00001 1.92619 A29 1.88482 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91503 0.00000 0.00000 0.00001 0.00001 1.91504 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90624 A32 1.89262 0.00000 0.00000 0.00000 0.00000 1.89262 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90214 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16306 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93158 0.00001 0.00000 0.00002 0.00002 1.93160 A43 2.11022 -0.00001 0.00000 -0.00001 -0.00001 2.11021 A44 2.24107 -0.00001 0.00000 -0.00001 -0.00001 2.24107 A45 1.98855 -0.00002 0.00000 -0.00002 -0.00002 1.98853 A46 2.08396 0.00001 0.00000 0.00001 0.00001 2.08397 A47 2.21062 0.00001 0.00000 0.00001 0.00001 2.21064 A48 2.11817 0.00003 0.00000 0.00004 0.00004 2.11821 A49 2.09338 0.00004 0.00000 0.00005 0.00005 2.09343 A50 2.07164 -0.00007 0.00000 -0.00009 -0.00009 2.07155 A51 2.11033 -0.00002 0.00000 -0.00003 -0.00003 2.11030 A52 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A53 2.07641 0.00003 0.00000 0.00003 0.00003 2.07644 A54 2.09345 0.00007 0.00000 0.00009 0.00009 2.09354 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09967 0.00001 0.00000 0.00001 0.00001 2.09968 A59 2.08737 -0.00002 0.00000 -0.00002 -0.00002 2.08735 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10875 -0.00002 0.00000 -0.00003 -0.00003 2.10872 A64 2.08063 -0.00000 0.00000 -0.00000 -0.00000 2.08063 A65 2.09378 0.00002 0.00000 0.00003 0.00003 2.09381 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13486 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12498 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A82 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05063 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13964 0.00000 0.00000 0.00001 0.00001 3.13965 A85 3.14455 -0.00001 0.00000 -0.00001 -0.00001 3.14454 D1 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D2 3.13292 -0.00000 0.00000 -0.00000 -0.00000 3.13291 D3 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D4 -3.10950 -0.00000 0.00000 -0.00000 -0.00000 -3.10950 D5 1.16456 0.00001 0.00000 0.00001 0.00001 1.16457 D6 -0.95103 0.00001 0.00000 0.00002 0.00002 -0.95101 D7 -3.04975 0.00001 0.00000 0.00001 0.00001 -3.04974 D8 0.01097 0.00000 0.00000 0.00000 0.00000 0.01097 D9 3.06154 -0.00000 0.00000 -0.00000 -0.00000 3.06153 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0.00000 -0.00000 -0.00000 0.01296 D29 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 D30 0.90267 0.00002 0.00000 0.00002 0.00002 0.90269 D31 3.02331 0.00001 0.00000 0.00002 0.00002 3.02333 D32 -1.14185 0.00002 0.00000 0.00002 0.00002 -1.14183 D33 3.03296 0.00002 0.00000 0.00002 0.00002 3.03298 D34 -1.12958 0.00001 0.00000 0.00002 0.00002 -1.12957 D35 0.98844 0.00002 0.00000 0.00002 0.00002 0.98846 D36 -1.15581 0.00001 0.00000 0.00002 0.00002 -1.15579 D37 0.96483 0.00001 0.00000 0.00001 0.00001 0.96485 D38 3.08285 0.00001 0.00000 0.00002 0.00002 3.08287 D39 -1.01846 -0.00000 0.00000 -0.00000 -0.00000 -1.01846 D40 1.10914 -0.00000 0.00000 -0.00000 -0.00000 1.10914 D41 -3.10798 -0.00000 0.00000 -0.00000 -0.00000 -3.10798 D42 -3.13511 -0.00000 0.00000 -0.00000 -0.00000 -3.13511 D43 -1.00751 -0.00000 0.00000 -0.00000 -0.00000 -1.00751 D44 1.05856 -0.00000 0.00000 -0.00000 -0.00000 1.05856 D45 1.04316 -0.00000 0.00000 -0.00000 -0.00000 1.04316 D46 -3.11243 -0.00000 0.00000 -0.00000 -0.00000 -3.11243 D47 -1.04636 -0.00000 0.00000 -0.00000 -0.00000 -1.04636 D48 -0.03491 0.00000 0.00000 0.00000 0.00000 -0.03491 D49 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D50 2.04133 0.00000 0.00000 0.00001 0.00001 2.04133 D51 -1.06400 0.00000 0.00000 0.00000 0.00000 -1.06399 D52 -2.13124 0.00000 0.00000 0.00001 0.00001 -2.13124 D53 1.04662 0.00000 0.00000 0.00000 0.00000 1.04662 D54 0.99837 -0.00001 0.00000 -0.00001 -0.00001 0.99836 D55 3.09731 -0.00001 0.00000 -0.00001 -0.00001 3.09730 D56 -1.08899 -0.00001 0.00000 -0.00001 -0.00001 -1.08900 D57 -1.13572 -0.00000 0.00000 -0.00000 -0.00000 -1.13573 D58 0.96322 -0.00000 0.00000 -0.00000 -0.00000 0.96322 D59 3.06010 -0.00000 0.00000 -0.00000 -0.00000 3.06010 D60 3.07507 -0.00000 0.00000 -0.00000 -0.00000 3.07507 D61 -1.10917 -0.00001 0.00000 -0.00001 -0.00001 -1.10918 D62 0.98771 -0.00000 0.00000 -0.00001 -0.00001 0.98770 D63 2.35452 0.00001 0.00000 0.00001 0.00001 2.35453 D64 -0.79617 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00901 D84 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D85 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D86 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D87 -3.11400 -0.00000 0.00000 -0.00000 -0.00000 -3.11400 D88 0.01750 -0.00000 0.00000 -0.00000 -0.00000 0.01750 D89 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D90 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D91 0.00964 -0.00000 0.00000 -0.00000 -0.00000 0.00964 D92 -3.12906 -0.00000 0.00000 -0.00000 -0.00000 -3.12906 D93 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D94 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D95 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D96 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D97 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D100 0.00423 0.00000 0.00000 0.00000 0.00000 0.00423 D101 -3.10828 -0.00000 0.00000 -0.00000 -0.00000 -3.10828 D102 0.02097 -0.00000 0.00000 -0.00000 -0.00000 0.02097 D103 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D104 3.12814 -0.00000 0.00000 -0.00000 -0.00000 3.12814 D105 -0.02613 0.00000 0.00000 0.00000 0.00000 -0.02612 D106 3.10569 0.00000 0.00000 0.00000 0.00000 3.10570 D107 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D108 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00236 -0.00000 0.00000 -0.00000 -0.00000 0.00236 D111 0.01287 0.00000 0.00000 0.00000 0.00000 0.01287 D112 -3.12681 -0.00000 0.00000 -0.00000 -0.00000 -3.12682 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D115 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D116 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D119 -3.13995 -0.00000 0.00000 -0.00000 -0.00000 -3.13995 D120 0.00168 -0.00000 0.00000 -0.00000 -0.00000 0.00168 D121 3.13357 -0.00000 0.00000 -0.00000 -0.00000 3.13357 D122 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D123 -0.00807 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032640 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.385216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012745 7.923588 6.658914 2 9 0 -2.050411 10.792749 2.834764 3 9 0 2.376195 9.528039 -0.065122 4 8 0 1.080440 8.396899 4.427627 5 7 0 1.116836 11.147214 5.106213 6 7 0 2.112513 10.852957 5.986006 7 7 0 2.784229 12.456067 4.520431 8 7 0 -0.512359 7.355012 6.481658 9 7 0 3.797121 4.318167 12.037761 10 6 0 3.081858 11.666011 5.592557 11 6 0 1.543868 12.095816 4.239132 12 6 0 -0.120490 10.396305 5.121547 13 6 0 -0.069940 9.166413 4.161638 14 6 0 -1.365284 8.292860 4.345710 15 6 0 -1.340483 7.064187 3.416627 16 6 0 -1.496226 7.844292 5.779148 17 6 0 -2.218304 7.248081 8.039267 18 6 0 -0.891585 7.016877 7.770167 19 6 0 3.001019 4.783411 11.311538 20 6 0 0.107326 6.452758 8.693151 21 6 0 -0.130231 6.386717 10.076971 22 6 0 0.811722 5.839314 10.936729 23 6 0 2.026013 5.348829 10.426707 24 6 0 2.277948 5.419855 9.046963 25 6 0 1.327465 5.966040 8.194132 26 6 0 0.044233 9.657288 2.718917 27 6 0 1.171595 9.351589 1.950793 28 6 0 1.279193 9.838241 0.653666 29 6 0 0.299216 10.633804 0.072368 30 6 0 -0.830375 10.947208 0.827810 31 6 0 -0.934844 10.457334 2.121764 32 1 0 4.035835 11.695665 6.100386 33 1 0 0.924669 12.479316 3.440650 34 1 0 0.968590 8.013929 5.317472 35 1 0 -2.229334 8.914003 4.097647 36 1 0 -2.764580 7.040782 8.947321 37 1 0 -1.051152 6.784159 10.490649 38 1 0 0.621016 5.795619 12.003495 39 1 0 3.216074 5.044853 8.652516 40 1 0 1.520449 6.015101 7.129063 41 1 0 1.961430 8.746266 2.374202 42 1 0 0.425296 10.994722 -0.941600 43 1 0 -1.629418 11.563295 0.431622 44 1 0 -0.947094 11.054311 4.848957 45 1 0 -0.261937 10.057491 6.148102 46 1 0 -0.443772 6.472834 3.611467 47 1 0 -2.221840 6.438910 3.582434 48 1 0 -1.329111 7.377830 2.370022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876710 0.000000 3 F 8.765136 5.440926 0.000000 4 O 4.685812 4.252004 4.810743 0.000000 5 N 5.464073 3.913640 5.563311 2.833026 0.000000 6 N 5.941573 5.221483 6.200088 3.086412 1.360880 7 N 7.662988 5.383479 5.455928 4.403221 2.199190 8 N 2.570337 5.242468 7.478377 2.800282 4.350508 9 N 9.397092 12.681049 13.252984 9.051550 10.092877 10 C 7.230978 5.891366 6.089189 4.006224 2.089735 11 C 6.635176 4.072969 5.080635 3.732597 1.354264 12 C 4.104019 3.018466 5.821415 2.433389 1.447438 13 C 4.054763 2.885798 4.896923 1.409353 2.494842 14 C 2.863809 3.000301 5.914371 2.449307 3.858319 15 C 3.747994 3.839888 5.657459 2.942637 5.056109 16 C 1.755023 4.203561 7.210142 2.961620 4.265001 17 C 1.729977 6.299184 9.591077 5.024484 5.910094 18 C 2.560532 6.321257 8.853026 4.118970 5.309434 19 C 8.226359 11.553562 12.342216 8.008381 9.085934 20 C 4.004536 7.603423 9.555755 4.787623 5.993592 21 C 4.727999 8.691937 10.909268 6.117323 6.994708 22 C 6.104953 9.918173 11.708758 6.998705 7.890616 23 C 6.798142 10.192699 11.298978 6.795131 7.921839 24 C 6.321621 9.284078 9.995846 5.624508 7.048428 25 C 5.002631 7.964295 9.055548 4.489617 6.035245 26 C 5.279622 2.385419 3.633955 2.362624 3.011568 27 C 6.458660 3.638635 2.355019 2.656021 3.630970 28 C 7.625591 4.093230 1.347701 4.044718 4.643807 29 C 7.854741 3.629992 2.357003 4.958057 5.125592 30 C 6.921474 2.353765 3.618489 4.807699 4.704931 31 C 5.596721 1.365782 4.075420 3.691039 3.686769 32 H 8.013926 6.965768 6.742885 4.734379 3.132049 33 H 6.827527 3.473141 4.807017 4.202917 2.141384 34 H 4.202221 4.795837 5.765952 0.975193 3.143896 35 H 2.855652 2.270809 6.238316 3.366138 4.147444 36 H 2.465306 7.207680 10.669496 6.086942 6.832443 37 H 4.452902 8.699419 11.432405 6.626074 7.261444 38 H 6.804191 10.778380 12.753946 8.023186 8.744021 39 H 7.145610 9.727302 9.838778 5.800589 7.363550 40 H 4.940972 7.349691 8.051667 3.628268 5.531131 41 H 6.616493 4.527149 2.594899 2.261582 3.733869 42 H 8.889309 4.520049 2.593334 6.000541 6.089132 43 H 7.344402 2.558528 4.520394 5.773859 5.437540 44 H 4.164648 2.311427 6.125515 3.369013 2.081975 45 H 3.518724 3.836333 6.770836 2.742184 2.043048 46 H 4.241609 4.673995 5.550117 2.586768 5.149718 47 H 3.506356 4.420896 6.632444 3.931046 5.969656 48 H 4.639727 3.521070 4.927740 3.328389 5.260956 6 7 8 9 10 6 N 0.000000 7 N 2.273560 0.000000 8 N 4.401277 6.382371 0.000000 9 N 9.064498 11.124820 7.659265 0.000000 10 C 1.324948 1.364634 5.682746 9.800156 0.000000 11 C 2.218022 1.321894 5.633135 11.242223 2.093300 12 C 2.437647 3.611281 3.354538 10.006271 3.476929 13 C 3.306940 4.369993 2.976473 10.024617 4.269584 14 C 4.619496 5.880585 2.483810 10.080489 5.719253 15 C 5.734080 6.877791 3.188226 10.404785 6.743037 16 C 4.702962 6.416785 1.304189 8.923190 5.966507 17 C 5.997249 8.033098 2.312538 7.794722 7.320943 18 C 5.188771 7.325106 1.385065 6.890527 6.491893 19 C 8.123431 10.248697 6.502669 1.173725 8.948936 20 C 5.541765 7.785699 2.467544 5.418255 6.755703 21 C 6.458575 8.729617 3.742979 4.852596 7.635340 22 C 7.165077 9.425555 4.888578 3.526864 8.225818 23 C 7.072675 9.272099 5.102110 2.606642 8.024376 24 C 6.238223 8.381772 4.255754 3.530789 7.182872 25 C 5.419786 7.598598 2.871718 4.856765 6.506593 26 C 4.047379 4.311171 4.446176 11.376785 4.638959 27 C 4.407083 4.340670 5.229795 11.574785 4.718908 28 C 5.491623 4.906120 6.583431 12.899953 5.566236 29 C 6.189280 5.411211 7.244869 13.974736 6.267458 30 C 5.939399 5.383073 6.706042 13.821032 6.206856 31 C 4.937132 4.855929 5.367641 12.586019 5.444373 32 H 2.102952 2.154295 6.298627 9.472956 1.081130 33 H 3.245744 2.150449 6.129540 12.196952 3.153670 34 H 3.132982 4.864608 1.995673 8.174443 4.228389 35 H 5.116354 6.153111 3.325953 10.976579 6.165798 36 H 6.862077 8.928154 3.354212 7.747218 8.174840 37 H 6.845123 9.084283 4.085117 5.655124 8.056398 38 H 8.000713 10.248771 5.848670 3.503096 9.034233 39 H 6.485537 8.496276 4.893942 3.510780 7.295279 40 H 5.006193 7.063154 2.519286 5.670815 6.060662 41 H 4.184029 4.364164 4.992635 10.787131 4.487547 42 H 7.131517 6.126490 8.320544 14.980301 7.085419 43 H 6.734821 6.082408 7.453885 14.718752 6.988700 44 H 3.270263 3.999452 4.066881 10.934447 4.142411 45 H 2.509393 4.204950 2.734476 9.170817 3.751923 46 H 5.599867 6.858957 3.003488 9.676269 6.582087 47 H 6.636836 7.883321 3.488133 10.593300 7.713131 48 H 6.082485 6.879849 4.192034 11.362437 6.944773 11 12 13 14 15 11 C 0.000000 12 C 2.537140 0.000000 13 C 3.345412 1.560966 0.000000 14 C 4.789259 2.564356 1.573180 0.000000 15 C 5.857755 3.936769 2.566842 1.540600 0.000000 16 C 5.448787 2.972854 2.529552 1.507682 2.492855 17 C 7.217721 4.777576 4.830266 3.932121 4.708842 18 C 6.647951 4.362374 4.279846 3.685027 4.376878 19 C 10.276842 8.919887 8.930989 8.938881 9.294095 20 C 7.331169 5.325393 5.284879 4.945179 5.505606 21 C 8.335273 6.374411 6.536169 6.164908 6.803224 22 C 9.194436 7.446578 7.599261 7.362118 7.917338 23 C 9.167354 7.630807 7.630075 7.559547 7.963478 24 C 8.259695 6.776906 6.589057 6.605232 6.891847 25 C 7.298151 5.582527 5.334429 5.241693 5.581078 26 C 3.241354 2.519109 1.528214 2.548501 3.021326 27 C 3.592473 3.579748 2.542348 3.645859 3.700191 28 C 4.245263 4.715136 3.818034 4.797150 4.710842 29 C 4.587871 5.072157 4.360235 5.148984 5.158958 30 C 4.312013 4.386754 3.855374 4.439292 4.694682 31 C 3.648546 3.108955 2.564299 3.133076 3.654403 32 H 3.135966 4.463351 5.197427 6.620428 7.586696 33 H 1.080765 2.873449 3.533327 4.856896 5.869848 34 H 4.260934 2.626823 1.934610 2.543442 3.138000 35 H 4.937712 2.773592 2.175037 1.092673 2.162328 36 H 8.141445 5.734744 5.889155 4.969965 5.711145 37 H 8.604028 6.537659 6.833321 6.335229 7.085472 38 H 10.041388 8.311279 8.563550 8.295980 8.898936 39 H 8.484710 7.227617 6.924819 7.077215 7.228724 40 H 6.732558 5.090948 4.611476 4.611149 4.802884 41 H 3.856398 3.821639 2.738232 3.893514 3.849502 42 H 5.413280 6.117005 5.443438 6.201765 6.128722 43 H 4.985023 5.063016 4.700004 5.107406 5.407006 44 H 2.767943 1.091124 2.192251 2.837914 4.257631 45 H 3.325638 1.090237 2.185617 2.753165 4.193339 46 H 5.996883 4.216454 2.774492 2.168131 1.091674 47 H 6.827327 4.737670 3.522133 2.180231 1.093276 48 H 5.831550 4.259442 2.827442 2.177597 1.092649 16 17 18 19 20 16 C 0.000000 17 C 2.446427 0.000000 18 C 2.239277 1.373337 0.000000 19 C 7.758965 6.635035 5.716822 0.000000 20 C 3.605434 2.543356 1.472398 4.244541 0.000000 21 C 4.739382 3.042077 2.509603 3.728199 1.405615 22 C 5.995599 4.422778 3.783521 2.459357 2.430253 23 C 6.342973 5.226974 4.283920 1.432920 2.811625 24 C 5.549856 4.957232 3.771821 2.460933 2.429747 25 C 4.163317 3.773605 2.491624 3.730632 1.405223 26 C 3.876207 6.263344 5.776041 10.311663 6.779709 27 C 4.903623 7.279126 6.600962 10.575377 7.415880 28 C 6.160304 8.572544 7.957195 11.920832 8.801595 29 C 6.600934 9.015127 8.588147 12.955531 9.583103 30 C 5.881088 8.222835 7.977943 12.750707 9.107302 31 C 4.529857 6.852987 6.613855 11.495059 7.765686 32 H 6.748331 7.915461 6.997049 8.718154 7.045827 33 H 5.728242 7.641425 7.202897 11.202190 8.035932 34 H 2.513412 4.260398 3.235750 7.106042 3.817622 35 H 2.123482 4.279228 4.344659 9.821334 5.712825 36 H 3.505948 1.079792 2.212323 6.627773 2.942486 37 H 4.849764 2.754403 2.735076 4.593141 2.164001 38 H 6.886383 5.087877 4.658380 2.677271 3.413809 39 H 6.188608 5.895995 4.641151 2.680486 3.412940 40 H 3.777371 4.040666 2.689326 4.604590 2.152865 41 H 4.935848 7.197756 6.344046 9.831630 6.973305 42 H 7.667198 10.083746 9.667074 13.976915 10.656405 43 H 6.514964 8.766078 8.664211 13.630127 9.868471 44 H 3.386891 5.126543 4.983716 9.832433 6.088015 45 H 2.560829 3.911095 3.503268 8.069936 4.428061 46 H 2.772616 4.832741 4.217974 8.603013 5.111519 47 H 2.706874 4.529695 4.431787 9.474069 5.616461 48 H 3.444946 5.740021 5.429851 10.267996 6.549891 21 22 23 24 25 21 C 0.000000 22 C 1.387843 0.000000 23 C 2.418453 1.405419 0.000000 24 C 2.791964 2.428370 1.404353 0.000000 25 C 2.418042 2.793545 2.419362 1.388905 0.000000 26 C 8.054069 9.093866 9.049878 7.936592 6.726810 27 C 8.747570 9.654669 9.412398 8.187685 7.103909 28 C 10.134010 11.043158 10.780765 9.537667 8.476727 29 C 10.877235 11.886301 11.752665 10.566173 9.423819 30 C 10.336114 11.444532 11.473432 10.381127 9.150465 31 C 8.972327 10.103476 10.189975 9.146399 7.884379 32 H 7.832896 8.251180 7.939696 7.152502 6.674403 33 H 9.070465 10.014668 10.042998 9.115816 8.073451 34 H 5.148597 6.027405 5.858770 4.727868 3.549340 35 H 6.822443 8.091649 8.418756 7.551185 6.174342 36 H 2.940018 4.265115 5.291604 5.297587 4.297348 37 H 1.084982 2.135888 3.396058 3.876656 3.406043 38 H 2.150643 1.084559 2.158680 3.409942 3.878062 39 H 3.876522 3.410236 2.157869 1.084572 2.150708 40 H 3.398970 3.877050 3.402054 2.146268 1.083523 41 H 8.323170 9.115321 8.740114 7.462636 6.480984 42 H 11.956222 12.954624 12.793624 11.588049 10.467242 43 H 11.048859 12.209849 12.324102 11.279782 10.016436 44 H 7.055908 8.206741 8.514881 7.731187 6.500333 45 H 5.378470 6.471222 6.761115 6.030098 4.842769 46 H 6.473674 7.459027 7.335579 6.169371 4.939123 47 H 6.823237 7.977949 8.128752 7.151758 5.838573 48 H 7.862358 8.963184 8.960127 7.837479 6.555212 26 27 28 29 30 26 C 0.000000 27 C 1.398003 0.000000 28 C 2.413117 1.389585 0.000000 29 C 2.832459 2.435898 1.389670 0.000000 30 C 2.450535 2.795527 2.389647 1.394593 0.000000 31 C 1.398306 2.385160 2.727737 2.398764 1.387518 32 H 5.614463 5.560367 6.380897 7.171253 7.213893 33 H 3.043010 3.473229 3.855936 3.891328 3.500639 34 H 3.210538 3.628371 5.017537 5.901095 5.656631 35 H 2.760882 4.045587 5.002497 5.055111 4.096687 36 H 7.316320 8.353724 9.641711 10.052932 9.215627 37 H 8.357903 9.190290 10.560500 11.188558 10.523791 38 H 10.072167 10.677307 12.066259 12.878796 12.391181 39 H 8.157372 8.224412 9.524162 10.647223 10.603658 40 H 5.907125 6.169954 7.523654 8.521782 8.340135 41 H 2.150450 1.081449 2.148977 3.409427 3.876809 42 H 3.915780 3.409221 2.147432 1.083647 2.170203 43 H 3.415507 3.878813 3.388972 2.170863 1.083973 44 H 2.733399 3.973343 4.902616 4.954383 4.024266 45 H 3.466008 4.491181 5.710689 6.128750 5.424042 46 H 3.342984 3.695197 4.800329 5.512797 5.283771 47 H 4.029727 4.760394 5.691253 6.022742 5.463413 48 H 2.683976 3.213255 3.975267 4.304884 3.920155 31 32 33 34 35 31 C 0.000000 32 H 6.486181 0.000000 33 H 3.047238 4.167452 0.000000 34 H 4.450376 4.855525 4.843973 0.000000 35 H 2.821646 7.141495 4.805293 3.539043 0.000000 36 H 7.849140 8.718866 8.573892 5.297110 5.226355 37 H 9.140240 8.323145 9.275838 5.688009 6.840674 38 H 11.036345 9.017662 10.866753 7.052986 8.963886 39 H 9.443294 7.170682 9.364044 4.998911 8.085148 40 H 7.129863 6.297154 7.466285 2.753492 5.626187 41 H 3.373408 5.185225 4.018439 3.191377 4.534412 42 H 3.394550 7.944613 4.653764 6.953869 6.063865 43 H 2.135922 8.015454 4.051754 6.574130 4.562717 44 H 2.791794 5.177547 2.741799 3.623986 2.605672 45 H 4.101716 4.599645 3.821461 2.525923 3.063100 46 H 4.282127 7.317073 6.162763 2.698184 3.063317 47 H 4.465160 8.551728 6.812278 3.958521 2.528159 48 H 3.114551 7.832111 5.678990 3.790978 2.480910 36 37 38 39 40 36 H 0.000000 37 H 2.320248 0.000000 38 H 4.727885 2.462126 0.000000 39 H 6.311804 4.961163 4.304305 0.000000 40 H 4.766503 4.301725 4.961576 2.477385 0.000000 41 H 8.273435 8.877062 10.160035 7.395391 5.501130 42 H 11.117541 12.272126 13.951505 11.629121 9.546287 43 H 9.708699 11.151617 13.123978 11.556469 9.249856 44 H 6.017330 7.076279 9.016664 8.240911 6.056508 45 H 4.816574 5.495023 7.295806 6.595088 4.525494 46 H 5.846371 6.912957 8.486373 6.391069 4.054770 47 H 5.425757 7.015208 8.911225 7.564392 5.173289 48 H 6.740551 8.147041 9.955410 8.097605 5.711873 41 42 43 44 45 41 H 0.000000 42 H 4.290665 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.462174 5.951265 4.498608 0.000000 45 H 4.572197 7.184328 6.067585 1.775069 0.000000 46 H 3.533315 6.475583 6.118004 4.772280 4.395151 47 H 4.927825 6.944756 6.044659 4.952877 4.849537 48 H 3.563747 5.208329 4.622304 4.450569 4.753244 46 47 48 46 H 0.000000 47 H 1.778628 0.000000 48 H 1.773141 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319407 0.0727067 0.0650474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9895739192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9309432378 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000515 -0.000242 0.000370 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157186 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000892 -0.000012010 0.000009795 2 9 -0.000000637 0.000000037 0.000002080 3 9 -0.000002043 0.000001288 0.000002513 4 8 -0.000000862 0.000004535 0.000025587 5 7 -0.000015025 0.000018995 -0.000000373 6 7 0.000007405 -0.000012921 -0.000009969 7 7 -0.000003102 -0.000002157 -0.000000959 8 7 0.000000680 -0.000012259 -0.000005055 9 7 -0.015868564 0.009271883 -0.014472920 10 6 0.000000726 -0.000000890 0.000000724 11 6 -0.000001917 0.000006853 0.000001755 12 6 0.000003755 -0.000000925 -0.000006957 13 6 0.000005463 -0.000012044 0.000001483 14 6 -0.000009701 0.000003512 -0.000008835 15 6 -0.000003410 -0.000001623 -0.000000426 16 6 0.000009616 0.000004829 0.000002787 17 6 -0.000012714 0.000008819 0.000003685 18 6 0.000021543 -0.000007533 0.000002963 19 6 0.015523391 -0.009070096 0.014159901 20 6 -0.000044053 0.000025482 -0.000040691 21 6 0.000029522 -0.000037623 0.000072286 22 6 -0.000235799 0.000098240 0.000091372 23 6 0.000446367 -0.000261931 0.000410282 24 6 0.000042955 0.000016197 -0.000268784 25 6 0.000076921 -0.000020557 0.000025965 26 6 0.000017654 0.000006078 0.000002343 27 6 -0.000002610 -0.000007014 -0.000001873 28 6 0.000003232 -0.000000759 -0.000001744 29 6 0.000000947 0.000002400 0.000001186 30 6 -0.000000863 -0.000002726 -0.000001287 31 6 0.000001721 0.000000364 -0.000000543 32 1 -0.000000817 0.000000834 0.000000784 33 1 -0.000001711 0.000003256 0.000002527 34 1 -0.000004157 -0.000009008 -0.000011775 35 1 0.000005509 0.000006903 -0.000002904 36 1 -0.000000834 0.000005784 0.000002939 37 1 0.000003898 -0.000007221 0.000006027 38 1 0.000004050 -0.000000692 -0.000010446 39 1 -0.000008625 0.000003402 0.000006596 40 1 0.000006303 -0.000004531 0.000003265 41 1 0.000001571 0.000002070 0.000000355 42 1 -0.000000522 -0.000001648 -0.000000535 43 1 0.000000550 0.000000257 0.000000053 44 1 -0.000011861 -0.000013819 0.000001259 45 1 0.000015349 0.000008667 0.000005513 46 1 0.000003694 0.000003253 -0.000004772 47 1 0.000003691 -0.000004308 0.000003502 48 1 -0.000005796 0.000000357 0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868564 RMS 0.002727939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393180 RMS 0.001451275 Search for a local minimum. Step number 199 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311996 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 0.00001 0.00000 0.00002 0.00002 3.31653 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58095 0.00000 0.00000 0.00000 0.00000 2.58096 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84283 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57169 R8 2.55919 0.00000 0.00000 0.00000 0.00000 2.55919 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50379 R11 2.57878 0.00000 0.00000 0.00000 0.00000 2.57879 R12 2.49802 -0.00000 0.00000 -0.00000 -0.00000 2.49801 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61739 -0.00000 0.00000 -0.00000 -0.00000 2.61739 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94980 0.00000 0.00000 0.00000 0.00000 2.94980 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91131 0.00000 0.00000 0.00000 0.00000 2.91131 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78243 -0.00003 0.00000 -0.00007 -0.00007 2.78236 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65623 0.00007 0.00000 0.00015 0.00015 2.65637 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86818 0.00000 0.00000 0.00001 0.00001 1.86818 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91206 A4 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A5 2.26493 0.00000 0.00000 0.00000 0.00000 2.26493 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78653 A8 1.96724 -0.00001 0.00000 -0.00001 -0.00001 1.96723 A9 2.01419 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95471 0.00000 0.00000 0.00000 0.00000 1.95472 A16 1.90932 -0.00000 0.00000 -0.00000 -0.00000 1.90932 A17 1.85678 -0.00000 0.00000 -0.00000 -0.00000 1.85678 A18 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A19 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.90113 0.00000 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-0.00000 0.00901 D84 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D85 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D86 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D87 -3.11400 -0.00000 0.00000 -0.00000 -0.00000 -3.11401 D88 0.01750 -0.00000 0.00000 -0.00000 -0.00000 0.01750 D89 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D90 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D91 0.00964 -0.00000 0.00000 -0.00000 -0.00000 0.00964 D92 -3.12906 -0.00000 0.00000 -0.00000 -0.00000 -3.12906 D93 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D94 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D95 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D96 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D97 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13944 -0.00000 0.00000 -0.00000 -0.00000 3.13944 D100 0.00423 0.00000 0.00000 0.00000 0.00000 0.00423 D101 -3.10828 -0.00000 0.00000 -0.00001 -0.00001 -3.10829 D102 0.02097 -0.00000 0.00000 -0.00001 -0.00001 0.02096 D103 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D104 3.12814 -0.00000 0.00000 -0.00000 -0.00000 3.12814 D105 -0.02612 0.00000 0.00000 0.00001 0.00001 -0.02612 D106 3.10570 0.00000 0.00000 0.00001 0.00001 3.10570 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00236 -0.00000 0.00000 -0.00000 -0.00000 0.00236 D111 0.01287 0.00000 0.00000 0.00000 0.00000 0.01287 D112 -3.12682 -0.00000 0.00000 -0.00000 -0.00000 -3.12682 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D115 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D116 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D119 -3.13995 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D120 0.00168 -0.00000 0.00000 -0.00000 -0.00000 0.00168 D121 3.13357 0.00000 0.00000 0.00000 0.00000 3.13357 D122 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D123 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032676 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.636526D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012200 7.923140 6.659532 2 9 0 -2.050313 10.792379 2.835370 3 9 0 2.376090 9.527938 -0.064939 4 8 0 1.080821 8.396726 4.427937 5 7 0 1.117085 11.147062 5.106502 6 7 0 2.112889 10.852856 5.986170 7 7 0 2.784308 12.456050 4.520550 8 7 0 -0.511785 7.354718 6.482101 9 7 0 3.779830 4.328779 12.021161 10 6 0 3.082126 11.665991 5.592623 11 6 0 1.543942 12.095715 4.239389 12 6 0 -0.120176 10.396055 5.121964 13 6 0 -0.069630 9.166168 4.162047 14 6 0 -1.364912 8.292537 4.346221 15 6 0 -1.340114 7.063868 3.417131 16 6 0 -1.495721 7.843946 5.779665 17 6 0 -2.217650 7.247672 8.039823 18 6 0 -0.890926 7.016551 7.770624 19 6 0 3.001611 4.783504 11.311357 20 6 0 0.108050 6.452492 8.693520 21 6 0 -0.129505 6.386401 10.077416 22 6 0 0.812416 5.839093 10.937140 23 6 0 2.026911 5.348650 10.426946 24 6 0 2.278828 5.419753 9.046972 25 6 0 1.328249 5.965881 8.194337 26 6 0 0.044387 9.657050 2.719317 27 6 0 1.171696 9.351417 1.951088 28 6 0 1.279140 9.838074 0.653951 29 6 0 0.299058 10.633576 0.072744 30 6 0 -0.830480 10.946912 0.828293 31 6 0 -0.934795 10.457035 2.122258 32 1 0 4.036162 11.695705 6.100338 33 1 0 0.924619 12.479190 3.440991 34 1 0 0.969069 8.013735 5.317778 35 1 0 -2.229015 8.913635 4.098230 36 1 0 -2.763859 7.040337 8.947911 37 1 0 -1.050450 6.783759 10.491110 38 1 0 0.621741 5.795353 12.003897 39 1 0 3.216945 5.044852 8.652443 40 1 0 1.521134 6.015017 7.129256 41 1 0 1.961609 8.746143 2.374422 42 1 0 0.425018 10.994499 -0.941237 43 1 0 -1.629598 11.562950 0.432181 44 1 0 -0.946862 11.053995 4.849462 45 1 0 -0.261486 10.057228 6.148534 46 1 0 -0.443350 6.472569 3.611892 47 1 0 -2.221418 6.438534 3.583008 48 1 0 -1.328851 7.377520 2.370530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876677 0.000000 3 F 8.765134 5.440924 0.000000 4 O 4.685843 4.251991 4.810749 0.000000 5 N 5.464116 3.913598 5.563314 2.833040 0.000000 6 N 5.941649 5.221442 6.200049 3.086394 1.360882 7 N 7.663029 5.383418 5.455932 4.403243 2.199186 8 N 2.570342 5.242445 7.478399 2.800315 4.350559 9 N 9.370067 12.654938 13.231612 9.027175 10.069345 10 C 7.231046 5.891313 6.089152 4.006221 2.089734 11 C 6.635202 4.072914 5.080669 3.732634 1.354265 12 C 4.104050 3.018446 5.821421 2.433389 1.447434 13 C 4.054783 2.885782 4.896922 1.409353 2.494840 14 C 2.863812 3.000277 5.914360 2.449315 3.858322 15 C 3.747984 3.839873 5.657441 2.942647 5.056113 16 C 1.755034 4.203535 7.210143 2.961639 4.265030 17 C 1.729962 6.299150 9.591102 5.024535 5.910167 18 C 2.560514 6.321218 8.853052 4.119008 5.309499 19 C 8.225735 11.552960 12.341842 8.007889 9.085513 20 C 4.004481 7.603360 9.555783 4.787643 5.993650 21 C 4.727941 8.691915 10.909383 6.117426 6.994846 22 C 6.104823 9.918112 11.708903 6.998803 7.890735 23 C 6.798091 10.192643 11.299028 6.795143 7.921900 24 C 6.321534 9.283888 9.995678 5.624329 7.048335 25 C 5.002598 7.964189 9.055488 4.489543 6.035226 26 C 5.279627 2.385416 3.633950 2.362624 3.011556 27 C 6.458669 3.638636 2.355014 2.656026 3.630972 28 C 7.625587 4.093232 1.347697 4.044724 4.643805 29 C 7.854722 3.629995 2.357001 4.958060 5.125578 30 C 6.921448 2.353769 3.618487 4.807698 4.704906 31 C 5.596704 1.365784 4.075415 3.691035 3.686741 32 H 8.014009 6.965716 6.742826 4.734366 3.132049 33 H 6.827529 3.473087 4.807099 4.202972 2.141386 34 H 4.202263 4.795819 5.765949 0.975186 3.143928 35 H 2.855648 2.270778 6.238296 3.366143 4.147432 36 H 2.465298 7.207644 10.669523 6.086996 6.832521 37 H 4.452824 8.699375 11.432493 6.626164 7.261586 38 H 6.804061 10.778313 12.754087 8.023282 8.744153 39 H 7.145522 9.727097 9.838590 5.800391 7.363428 40 H 4.940921 7.349550 8.051584 3.628159 5.531065 41 H 6.616515 4.527148 2.594896 2.261593 3.733885 42 H 8.889286 4.520053 2.593333 6.000544 6.089119 43 H 7.344365 2.558534 4.520392 5.773856 5.437509 44 H 4.164640 2.311410 6.125536 3.369014 2.081971 45 H 3.518789 3.836328 6.770835 2.742172 2.043043 46 H 4.241610 4.673979 5.550100 2.586776 5.149729 47 H 3.506336 4.420883 6.632422 3.931057 5.969662 48 H 4.639710 3.521058 4.927717 3.328397 5.260950 6 7 8 9 10 6 N 0.000000 7 N 2.273560 0.000000 8 N 4.401344 6.382436 0.000000 9 N 9.042311 11.104177 7.632526 0.000000 10 C 1.324948 1.364635 5.682819 9.779957 0.000000 11 C 2.218027 1.321892 5.633190 11.219646 2.093302 12 C 2.437642 3.611274 3.354558 9.981022 3.476923 13 C 3.306922 4.369989 2.976492 9.999217 4.269570 14 C 4.619499 5.880583 2.483810 10.054076 5.719253 15 C 5.734076 6.877791 3.188223 10.379011 6.743034 16 C 4.703005 6.416815 1.304182 8.896298 5.966548 17 C 5.997367 8.033185 2.312559 7.767931 7.321062 18 C 5.188875 7.325194 1.385062 6.863464 6.492004 19 C 8.123083 10.248426 6.502062 1.147266 8.948688 20 C 5.541871 7.785804 2.467505 5.391226 6.755831 21 C 6.458780 8.729816 3.743002 4.826474 7.635575 22 C 7.165274 9.425768 4.888558 3.501670 8.226067 23 C 7.072777 9.272232 5.102067 2.579609 8.024522 24 C 6.238161 8.381735 4.255605 3.505571 7.182848 25 C 5.419796 7.598625 2.871645 4.830624 6.506631 26 C 4.047343 4.311149 4.446189 11.352017 4.638921 27 C 4.407046 4.340668 5.229818 11.551434 4.718874 28 C 5.491583 4.906110 6.583450 12.877082 5.566195 29 C 6.189238 5.411178 7.244876 13.951017 6.267408 30 C 5.939357 5.383024 6.706040 13.796193 6.206803 31 C 4.937092 4.855882 5.367638 12.560712 5.444324 32 H 2.102952 2.154296 6.298709 9.454811 1.081130 33 H 3.245749 2.150447 6.129586 12.173773 3.153672 34 H 3.132999 4.864650 1.995715 8.149517 4.228418 35 H 5.116349 6.153086 3.325950 10.949884 6.165784 36 H 6.862207 8.928248 3.354235 7.721222 8.174972 37 H 6.845345 9.084483 4.085133 5.630239 8.056646 38 H 8.000930 10.249002 5.848652 3.482048 9.034506 39 H 6.485434 8.496208 4.893802 3.489679 7.295214 40 H 5.006147 7.063133 2.519200 5.645869 6.060647 41 H 4.184000 4.364184 4.992671 10.764692 4.487526 42 H 7.131475 6.126459 8.320550 14.956949 7.085369 43 H 6.734779 6.082348 7.453875 14.693522 6.988643 44 H 3.270266 3.999446 4.066872 10.908868 4.142411 45 H 2.509391 4.204942 2.734497 9.145223 3.751918 46 H 5.599864 6.858971 3.003493 9.651264 6.582090 47 H 6.636840 7.883322 3.488119 10.567330 7.713134 48 H 6.082466 6.879835 4.192032 11.337024 6.944753 11 12 13 14 15 11 C 0.000000 12 C 2.537139 0.000000 13 C 3.345422 1.560967 0.000000 14 C 4.789260 2.564358 1.573183 0.000000 15 C 5.857762 3.936772 2.566845 1.540601 0.000000 16 C 5.448811 2.972870 2.529564 1.507682 2.492850 17 C 7.217784 4.777616 4.830296 3.932124 4.708836 18 C 6.648016 4.362396 4.279861 3.685015 4.376861 19 C 10.276476 8.919354 8.930448 8.938286 9.293516 20 C 7.331237 5.325391 5.284870 4.945138 5.505564 21 C 8.335421 6.374473 6.536228 6.164915 6.803229 22 C 9.194581 7.446603 7.599297 7.362089 7.917322 23 C 9.167443 7.630800 7.630065 7.559507 7.963438 24 C 8.259624 6.776761 6.588883 6.605057 6.891659 25 C 7.298151 5.582459 5.334348 5.241606 5.580988 26 C 3.241354 2.519111 1.528213 2.548497 3.021321 27 C 3.592501 3.579757 2.542351 3.645856 3.700183 28 C 4.245284 4.715143 3.818034 4.797141 4.710826 29 C 4.587866 5.072159 4.360231 5.148967 5.158936 30 C 4.311984 4.386751 3.855367 4.439273 4.694661 31 C 3.648515 3.108949 2.564291 3.133060 3.654389 32 H 3.135968 4.463345 5.197409 6.620429 7.586690 33 H 1.080765 2.873451 3.533351 4.856898 5.869864 34 H 4.260982 2.626832 1.934609 2.543446 3.137998 35 H 4.937689 2.773590 2.175037 1.092674 2.162331 36 H 8.141510 5.734786 5.889187 4.969971 5.711141 37 H 8.604172 6.537723 6.833368 6.335216 7.085446 38 H 10.041543 8.311311 8.563585 8.295946 8.898907 39 H 8.484613 7.227449 6.924628 7.077034 7.228534 40 H 6.732514 5.090836 4.611357 4.611035 4.802781 41 H 3.856447 3.821652 2.738240 3.893519 3.849502 42 H 5.413276 6.117008 5.443434 6.201747 6.128697 43 H 4.984981 5.063010 4.699996 5.107384 5.406983 44 H 2.767937 1.091124 2.192251 2.837898 4.257620 45 H 3.325633 1.090237 2.185618 2.753183 4.193352 46 H 5.996905 4.216456 2.774494 2.168133 1.091674 47 H 6.827333 4.737676 3.522139 2.180235 1.093277 48 H 5.831548 4.259442 2.827443 2.177594 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446434 0.000000 18 C 2.239258 1.373346 0.000000 19 C 7.758346 6.634436 5.716217 0.000000 20 C 3.605381 2.543326 1.472363 4.243971 0.000000 21 C 4.739372 3.042026 2.509609 3.727705 1.405691 22 C 5.995538 4.422651 3.783465 2.459041 2.430272 23 C 6.342922 5.226943 4.283890 1.432346 2.811630 24 C 5.549705 4.957212 3.771759 2.460624 2.429764 25 C 4.163241 3.773628 2.491622 3.730144 1.405298 26 C 3.876210 6.263361 5.776049 10.311148 6.779701 27 C 4.903630 7.279155 6.600986 10.574926 7.415895 28 C 6.160305 8.572563 7.957212 11.920399 8.801607 29 C 6.600925 9.015127 8.588148 12.955059 9.583095 30 C 5.881074 8.222821 7.977929 12.750183 9.107274 31 C 4.529845 6.852978 6.613841 11.494512 7.765653 32 H 6.748378 7.915603 6.997181 8.718001 7.045988 33 H 5.728257 7.641459 7.202941 11.201792 8.035978 34 H 2.513435 4.260464 3.235802 7.105534 3.817652 35 H 2.123482 4.279219 4.344639 9.820725 5.712774 36 H 3.505958 1.079794 2.212339 6.627203 2.942471 37 H 4.849740 2.754338 2.735084 4.592715 2.164069 38 H 6.886323 5.087755 4.658335 2.677168 3.413841 39 H 6.188457 5.895977 4.641100 2.680391 3.412970 40 H 3.777274 4.040678 2.689324 4.604173 2.152931 41 H 4.935866 7.197804 6.344087 9.831222 6.973343 42 H 7.667186 10.083742 9.667073 13.976457 10.656399 43 H 6.514944 8.766051 8.664187 13.629581 9.868431 44 H 3.386877 5.126539 4.983700 9.831866 6.087976 45 H 2.560862 3.911158 3.503297 8.069368 4.428050 46 H 2.772617 4.832753 4.217973 8.602469 5.111496 47 H 2.706865 4.529670 4.431753 9.473465 5.616399 48 H 3.444939 5.740010 5.429834 10.267435 6.549852 21 22 23 24 25 21 C 0.000000 22 C 1.387763 0.000000 23 C 2.418518 1.405642 0.000000 24 C 2.792183 2.428774 1.404580 0.000000 25 C 2.418237 2.793766 2.419431 1.388828 0.000000 26 C 8.054129 9.093914 9.049876 7.936411 6.726728 27 C 8.747665 9.654773 9.412423 8.187509 7.103838 28 C 10.134102 11.043263 10.780795 9.537492 8.476657 29 C 10.877298 11.886366 11.752677 10.565993 9.423740 30 C 10.336145 11.444549 11.473420 10.380943 9.150376 31 C 8.972351 10.103479 10.189953 9.146215 7.884287 32 H 7.833176 8.251491 7.939883 7.152514 6.674467 33 H 9.070578 10.014776 10.043068 9.115731 8.073439 34 H 5.148712 6.027507 5.858781 4.727695 3.549269 35 H 6.822427 8.091588 8.418710 7.551020 6.174259 36 H 2.939937 4.264945 5.291580 5.297621 4.297404 37 H 1.084978 2.135792 3.396146 3.876872 3.406216 38 H 2.150590 1.084546 2.158893 3.410339 3.878271 39 H 3.876729 3.410633 2.158087 1.084559 2.150657 40 H 3.399144 3.877269 3.402149 2.146177 1.083520 41 H 8.323296 9.115466 8.740159 7.462468 6.480926 42 H 11.956286 12.954695 12.793641 11.587870 10.467164 43 H 11.048868 12.209838 12.324079 11.279596 10.016342 44 H 7.055920 8.206710 8.514847 7.731031 6.500248 45 H 5.378522 6.471219 6.761085 6.029951 4.842694 46 H 6.473710 7.459055 7.335554 6.169180 4.939038 47 H 6.823206 7.977890 8.128692 7.151575 5.838483 48 H 7.862368 8.963180 8.960095 7.837288 6.555123 26 27 28 29 30 26 C 0.000000 27 C 1.398003 0.000000 28 C 2.413115 1.389584 0.000000 29 C 2.832456 2.435898 1.389671 0.000000 30 C 2.450533 2.795529 2.389648 1.394593 0.000000 31 C 1.398304 2.385161 2.727736 2.398763 1.387518 32 H 5.614417 5.560317 6.380838 7.171189 7.213831 33 H 3.043041 3.473302 3.856005 3.891363 3.500634 34 H 3.210532 3.628368 5.017534 5.901089 5.656623 35 H 2.760874 4.045578 5.002479 5.055085 4.096658 36 H 7.316339 8.353755 9.641730 10.052931 9.215611 37 H 8.357945 9.190364 10.560566 11.188593 10.523795 38 H 10.072212 10.677406 12.066360 12.878855 12.391191 39 H 8.157173 8.224214 9.523967 10.647024 10.603456 40 H 5.907008 6.169854 7.523557 8.521673 8.340013 41 H 2.150451 1.081449 2.148976 3.409427 3.876810 42 H 3.915777 3.409221 2.147432 1.083646 2.170202 43 H 3.415505 3.878815 3.388973 2.170863 1.083973 44 H 2.733413 3.973365 4.902638 4.954402 4.024277 45 H 3.466010 4.491184 5.710692 6.128752 5.424044 46 H 3.342977 3.695187 4.800314 5.512777 5.283752 47 H 4.029724 4.760386 5.691236 6.022718 5.463391 48 H 2.683970 3.213244 3.975247 4.304858 3.920131 31 32 33 34 35 31 C 0.000000 32 H 6.486126 0.000000 33 H 3.047227 4.167454 0.000000 34 H 4.450366 4.855550 4.844027 0.000000 35 H 2.821623 7.141484 4.805264 3.539047 0.000000 36 H 7.849130 8.719026 8.573924 5.297180 5.226348 37 H 9.140242 8.323444 9.275938 5.688116 6.840636 38 H 11.036343 9.018006 10.866866 7.053087 8.963820 39 H 9.443092 7.170649 9.363940 4.998720 8.084975 40 H 7.129736 6.297163 7.466235 2.753380 5.626075 41 H 3.373409 5.185184 4.018527 3.191379 4.534412 42 H 3.394548 7.944547 4.653798 6.953863 6.063837 43 H 2.135921 8.015389 4.051724 6.574120 4.562684 44 H 2.791800 5.177548 2.741790 3.623988 2.605649 45 H 4.101718 4.599642 3.821457 2.525922 3.063123 46 H 4.282113 7.317072 6.162796 2.698179 3.063319 47 H 4.465147 8.551731 6.812287 3.958521 2.528168 48 H 3.114536 7.832085 5.679002 3.790973 2.480906 36 37 38 39 40 36 H 0.000000 37 H 2.320143 0.000000 38 H 4.727718 2.462051 0.000000 39 H 6.311836 4.961367 4.304716 0.000000 40 H 4.766545 4.301869 4.961782 2.477316 0.000000 41 H 8.273486 8.877166 10.160177 7.395199 5.501046 42 H 11.117535 12.272160 13.951570 11.628923 9.546181 43 H 9.708668 11.151598 13.123959 11.556266 9.249729 44 H 6.017326 7.076287 9.016638 8.240737 6.056382 45 H 4.816639 5.495092 7.295816 6.594918 4.525375 46 H 5.846386 6.912963 8.486389 6.390876 4.054677 47 H 5.425734 7.015142 8.911150 7.564212 5.173194 48 H 6.740541 8.147017 9.955392 8.097409 5.711769 41 42 43 44 45 41 H 0.000000 42 H 4.290665 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462197 5.951284 4.498615 0.000000 45 H 4.572200 7.184331 6.067588 1.775070 0.000000 46 H 3.533313 6.475561 6.117983 4.772271 4.395157 47 H 4.927824 6.944727 6.044634 4.952865 4.849557 48 H 3.563744 5.208300 4.622280 4.450561 4.753254 46 47 48 46 H 0.000000 47 H 1.778628 0.000000 48 H 1.773140 1.774394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320820 0.0727588 0.0650982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8607128069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8020679049 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000557 0.000231 -0.000351 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120189 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002473 0.000003586 -0.000022676 2 9 0.000002130 0.000001942 -0.000003040 3 9 0.000005468 -0.000000417 -0.000003244 4 8 0.000003665 0.000013735 0.000012235 5 7 -0.000008126 0.000021302 0.000000009 6 7 0.000005949 -0.000008256 -0.000014443 7 7 0.000005162 0.000002047 -0.000000593 8 7 -0.000007332 -0.000001309 0.000000334 9 7 0.027138573 -0.015853441 0.024749641 10 6 -0.000001855 -0.000000158 -0.000001639 11 6 -0.000005342 0.000001036 0.000006206 12 6 -0.000002615 -0.000005058 -0.000004873 13 6 0.000000834 -0.000020814 0.000003821 14 6 -0.000008632 -0.000000451 -0.000005887 15 6 -0.000001719 0.000004061 -0.000003156 16 6 -0.000021870 0.000013718 0.000001184 17 6 0.000025916 -0.000002976 -0.000003782 18 6 -0.000036945 0.000006944 -0.000006877 19 6 -0.026548818 0.015511744 -0.024212414 20 6 0.000076422 -0.000038893 0.000069844 21 6 -0.000062919 0.000036369 -0.000128461 22 6 0.000403091 -0.000164809 -0.000155728 23 6 -0.000764321 0.000445922 -0.000701355 24 6 -0.000074425 -0.000029445 0.000460028 25 6 -0.000116277 0.000070895 -0.000039416 26 6 0.000020602 0.000006419 0.000005364 27 6 -0.000003981 -0.000004918 -0.000003177 28 6 -0.000004972 0.000001273 0.000003152 29 6 0.000002571 0.000001740 0.000000480 30 6 -0.000001759 -0.000002269 -0.000000876 31 6 -0.000000797 0.000000591 0.000001280 32 1 -0.000000491 0.000000892 0.000000729 33 1 -0.000001814 0.000002562 0.000002721 34 1 -0.000012279 -0.000018422 0.000003453 35 1 0.000006083 0.000005380 -0.000003114 36 1 0.000003467 0.000004536 -0.000001111 37 1 -0.000011243 0.000002907 -0.000010704 38 1 -0.000008399 0.000000604 0.000017774 39 1 0.000015240 -0.000004117 -0.000010550 40 1 -0.000011618 0.000003651 -0.000005444 41 1 0.000000666 0.000001654 0.000001884 42 1 -0.000000449 -0.000001504 -0.000000905 43 1 0.000000350 0.000000312 -0.000000122 44 1 -0.000011047 -0.000013329 0.000001745 45 1 0.000014128 0.000005884 0.000003208 46 1 0.000003638 0.000002990 -0.000003760 47 1 0.000004054 -0.000002801 0.000005269 48 1 -0.000005492 -0.000001311 -0.000003015 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138573 RMS 0.004665061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004808 RMS 0.002481826 Search for a local minimum. Step number 200 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312015 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 -0.00002 0.00000 -0.00002 -0.00002 3.31651 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58096 -0.00000 0.00000 -0.00000 -0.00000 2.58095 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57169 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55919 -0.00000 0.00000 -0.00000 -0.00000 2.55919 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50379 0.00000 0.00000 0.00000 0.00000 2.50379 R11 2.57879 -0.00000 0.00000 -0.00000 -0.00000 2.57878 R12 2.49801 0.00000 0.00000 0.00000 0.00000 2.49802 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61739 0.00000 0.00000 0.00000 0.00000 2.61739 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94980 -0.00000 0.00000 -0.00000 -0.00000 2.94980 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91131 -0.00000 0.00000 -0.00000 -0.00000 2.91131 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78236 0.00005 0.00000 0.00007 0.00007 2.78243 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65637 -0.00012 0.00000 -0.00014 -0.00014 2.65623 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86818 -0.00001 0.00000 -0.00001 -0.00001 1.86818 A3 1.91206 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10181 0.00000 0.00000 0.00001 0.00001 2.10182 A5 2.26493 -0.00000 0.00000 -0.00000 -0.00000 2.26493 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96723 0.00001 0.00000 0.00002 0.00002 1.96724 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95472 0.00000 0.00000 0.00000 0.00000 1.95472 A16 1.90932 -0.00000 0.00000 -0.00000 -0.00000 1.90932 A17 1.85678 0.00000 0.00000 0.00000 0.00000 1.85679 A18 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92416 A19 1.91598 -0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.90113 0.00000 0.00000 0.00000 0.00000 1.90113 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A23 1.86771 0.00000 0.00000 0.00000 0.00000 1.86771 A24 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A25 1.90698 -0.00000 0.00000 -0.00000 -0.00000 1.90698 A26 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92620 -0.00001 0.00000 -0.00001 -0.00001 1.92619 A29 1.88482 0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91503 0.00000 0.00000 0.00001 0.00001 1.91504 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90624 A32 1.89262 0.00000 0.00000 0.00000 0.00000 1.89262 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16306 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93158 0.00001 0.00000 0.00002 0.00002 1.93160 A43 2.11022 -0.00001 0.00000 -0.00001 -0.00001 2.11021 A44 2.24108 -0.00001 0.00000 -0.00001 -0.00001 2.24107 A45 1.98855 -0.00002 0.00000 -0.00002 -0.00002 1.98853 A46 2.08396 0.00001 0.00000 0.00001 0.00001 2.08397 A47 2.21062 0.00001 0.00000 0.00001 0.00001 2.21064 A48 2.11817 0.00003 0.00000 0.00004 0.00004 2.11821 A49 2.09338 0.00004 0.00000 0.00005 0.00005 2.09343 A50 2.07164 -0.00007 0.00000 -0.00009 -0.00009 2.07154 A51 2.11033 -0.00002 0.00000 -0.00003 -0.00003 2.11030 A52 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A53 2.07641 0.00003 0.00000 0.00003 0.00003 2.07644 A54 2.09345 0.00007 0.00000 0.00009 0.00009 2.09354 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09967 0.00001 0.00000 0.00001 0.00001 2.09968 A59 2.08737 -0.00002 0.00000 -0.00002 -0.00002 2.08735 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10875 -0.00002 0.00000 -0.00003 -0.00003 2.10873 A64 2.08064 -0.00000 0.00000 -0.00000 -0.00000 2.08063 A65 2.09378 0.00002 0.00000 0.00003 0.00003 2.09381 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13486 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A82 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05063 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13964 0.00000 0.00000 0.00001 0.00001 3.13965 A85 3.14455 -0.00001 0.00000 -0.00001 -0.00001 3.14454 D1 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D2 3.13291 -0.00000 0.00000 -0.00000 -0.00000 3.13291 D3 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D4 -3.10951 -0.00000 0.00000 -0.00000 -0.00000 -3.10951 D5 1.16459 0.00001 0.00000 0.00001 0.00001 1.16460 D6 -0.95099 0.00001 0.00000 0.00002 0.00002 -0.95098 D7 -3.04972 0.00001 0.00000 0.00001 0.00001 -3.04971 D8 0.01097 0.00000 0.00000 0.00000 0.00000 0.01097 D9 3.06153 -0.00000 0.00000 -0.00000 -0.00000 3.06152 D10 -0.01335 -0.00000 0.00000 -0.00000 -0.00000 -0.01335 D11 3.12858 0.00000 0.00000 0.00000 0.00000 3.12858 D12 -3.05277 0.00000 0.00000 0.00000 0.00000 -3.05276 D13 0.08916 0.00000 0.00000 0.00001 0.00001 0.08916 D14 -1.58805 0.00001 0.00000 0.00002 0.00002 -1.58803 D15 2.55639 0.00001 0.00000 0.00002 0.00002 2.55641 D16 0.50539 0.00001 0.00000 0.00002 0.00002 0.50540 D17 1.44185 0.00001 0.00000 0.00001 0.00001 1.44186 D18 -0.69690 0.00001 0.00000 0.00001 0.00001 -0.69689 D19 -2.74790 0.00001 0.00000 0.00001 0.00001 -2.74789 D20 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D21 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12872 D22 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D23 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D24 0.00915 0.00000 0.00000 0.00000 0.00000 0.00915 D25 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D26 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D27 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D28 0.01296 -0.00000 0.00000 -0.00000 -0.00000 0.01296 D29 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 D30 0.90272 0.00002 0.00000 0.00002 0.00002 0.90274 D31 3.02336 0.00001 0.00000 0.00002 0.00002 3.02338 D32 -1.14181 0.00002 0.00000 0.00002 0.00002 -1.14178 D33 3.03301 0.00002 0.00000 0.00002 0.00002 3.03303 D34 -1.12953 0.00001 0.00000 0.00002 0.00002 -1.12952 D35 0.98848 0.00001 0.00000 0.00002 0.00002 0.98850 D36 -1.15576 0.00001 0.00000 0.00002 0.00002 -1.15574 D37 0.96488 0.00001 0.00000 0.00001 0.00001 0.96490 D38 3.08290 0.00001 0.00000 0.00002 0.00002 3.08292 D39 -1.01846 -0.00000 0.00000 -0.00000 -0.00000 -1.01846 D40 1.10914 -0.00000 0.00000 -0.00000 -0.00000 1.10914 D41 -3.10798 -0.00000 0.00000 -0.00000 -0.00000 -3.10798 D42 -3.13511 -0.00000 0.00000 -0.00000 -0.00000 -3.13511 D43 -1.00751 -0.00000 0.00000 -0.00000 -0.00000 -1.00751 D44 1.05856 -0.00000 0.00000 -0.00000 -0.00000 1.05856 D45 1.04316 -0.00000 0.00000 -0.00000 -0.00000 1.04316 D46 -3.11243 -0.00000 0.00000 -0.00000 -0.00000 -3.11243 D47 -1.04636 -0.00000 0.00000 -0.00000 -0.00000 -1.04636 D48 -0.03490 0.00000 0.00000 0.00000 0.00000 -0.03489 D49 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D50 2.04134 0.00000 0.00000 0.00001 0.00001 2.04134 D51 -1.06399 0.00000 0.00000 0.00000 0.00000 -1.06399 D52 -2.13123 0.00000 0.00000 0.00001 0.00001 -2.13123 D53 1.04662 0.00000 0.00000 0.00000 0.00000 1.04662 D54 0.99836 -0.00001 0.00000 -0.00001 -0.00001 0.99835 D55 3.09730 -0.00001 0.00000 -0.00001 -0.00001 3.09729 D56 -1.08901 -0.00001 0.00000 -0.00001 -0.00001 -1.08901 D57 -1.13574 -0.00000 0.00000 -0.00000 -0.00000 -1.13574 D58 0.96320 -0.00000 0.00000 -0.00000 -0.00000 0.96320 D59 3.06008 -0.00000 0.00000 -0.00000 -0.00000 3.06008 D60 3.07506 -0.00000 0.00000 -0.00000 -0.00000 3.07505 D61 -1.10919 -0.00001 0.00000 -0.00001 -0.00001 -1.10919 D62 0.98769 -0.00000 0.00000 -0.00001 -0.00001 0.98769 D63 2.35454 0.00001 0.00000 0.00001 0.00001 2.35454 D64 -0.79617 0.00000 0.00000 0.00000 0.00000 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-0.00000 -3.13996 D120 0.00168 -0.00000 0.00000 -0.00000 -0.00000 0.00168 D121 3.13357 -0.00000 0.00000 -0.00000 -0.00000 3.13357 D122 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D123 -0.00807 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032640 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.385062D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012749 7.923591 6.658922 2 9 0 -2.050373 10.792780 2.834786 3 9 0 2.376195 9.527980 -0.065119 4 8 0 1.080450 8.396892 4.427647 5 7 0 1.116844 11.147248 5.106187 6 7 0 2.112581 10.852984 5.985909 7 7 0 2.784176 12.456148 4.520337 8 7 0 -0.512361 7.355019 6.481674 9 7 0 3.797102 4.318134 12.037769 10 6 0 3.081886 11.666066 5.592422 11 6 0 1.543805 12.095881 4.239105 12 6 0 -0.120463 10.396308 5.121566 13 6 0 -0.069922 9.166415 4.161657 14 6 0 -1.365277 8.292876 4.345727 15 6 0 -1.340489 7.064204 3.416642 16 6 0 -1.496224 7.844306 5.779164 17 6 0 -2.218315 7.248072 8.039273 18 6 0 -0.891594 7.016871 7.770178 19 6 0 3.001001 4.783382 11.311548 20 6 0 0.107314 6.452744 8.693162 21 6 0 -0.130275 6.386631 10.076973 22 6 0 0.811676 5.839224 10.936731 23 6 0 2.025997 5.348803 10.426717 24 6 0 2.277962 5.419898 9.046983 25 6 0 1.327481 5.966088 8.194152 26 6 0 0.044253 9.657287 2.718935 27 6 0 1.171605 9.351565 1.950806 28 6 0 1.279202 9.838205 0.653674 29 6 0 0.299232 10.633775 0.072375 30 6 0 -0.830350 10.947202 0.827822 31 6 0 -0.934816 10.457342 2.121781 32 1 0 4.035895 11.695724 6.100193 33 1 0 0.924548 12.479395 3.440674 34 1 0 0.968582 8.013901 5.317482 35 1 0 -2.229318 8.914030 4.097664 36 1 0 -2.764595 7.040775 8.947324 37 1 0 -1.051222 6.784018 10.490648 38 1 0 0.620945 5.795474 12.003490 39 1 0 3.216110 5.044946 8.652541 40 1 0 1.520489 6.015201 7.129090 41 1 0 1.961435 8.746235 2.374215 42 1 0 0.425309 10.994680 -0.941598 43 1 0 -1.629386 11.563297 0.431634 44 1 0 -0.947091 11.054295 4.849002 45 1 0 -0.261867 10.057490 6.148125 46 1 0 -0.443778 6.472847 3.611472 47 1 0 -2.221846 6.438930 3.582458 48 1 0 -1.329127 7.377849 2.370038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876723 0.000000 3 F 8.765130 5.440926 0.000000 4 O 4.685816 4.252004 4.810745 0.000000 5 N 5.464108 3.913588 5.563308 2.833055 0.000000 6 N 5.941657 5.221435 6.200005 3.086399 1.360880 7 N 7.663025 5.383377 5.455916 4.403275 2.199190 8 N 2.570336 5.242468 7.478370 2.800281 4.350549 9 N 9.397095 12.681045 13.252976 9.051542 10.092939 10 C 7.231052 5.891288 6.089104 4.006238 2.089735 11 C 6.635186 4.072874 5.080682 3.732662 1.354264 12 C 4.104035 3.018460 5.821426 2.433389 1.447438 13 C 4.054771 2.885799 4.896923 1.409352 2.494844 14 C 2.863809 3.000303 5.914360 2.449308 3.858323 15 C 3.747983 3.839892 5.657437 2.942641 5.056115 16 C 1.755023 4.203563 7.210134 2.961621 4.265027 17 C 1.729977 6.299193 9.591072 5.024488 5.910148 18 C 2.560533 6.321262 8.853022 4.118972 5.309491 19 C 8.226362 11.553559 12.342210 8.008374 9.085997 20 C 4.004537 7.603427 9.555752 4.787622 5.993656 21 C 4.727999 8.691962 10.909285 6.117343 6.994819 22 C 6.104954 9.918193 11.708772 6.998719 7.890722 23 C 6.798145 10.192698 11.298973 6.795126 7.921904 24 C 6.321624 9.284058 9.995818 5.624481 7.048447 25 C 5.002634 7.964274 9.055520 4.489587 6.035256 26 C 5.279626 2.385419 3.633955 2.362625 3.011546 27 C 6.458659 3.638635 2.355018 2.656022 3.630965 28 C 7.625587 4.093230 1.347701 4.044720 4.643794 29 C 7.854738 3.629992 2.357003 4.958059 5.125564 30 C 6.921475 2.353765 3.618489 4.807700 4.704890 31 C 5.596726 1.365783 4.075419 3.691040 3.686727 32 H 8.014021 6.965691 6.742758 4.734380 3.132049 33 H 6.827501 3.473029 4.807153 4.203005 2.141384 34 H 4.202215 4.795835 5.765952 0.975193 3.143961 35 H 2.855656 2.270811 6.238305 3.366138 4.147430 36 H 2.465305 7.207688 10.669491 6.086945 6.832498 37 H 4.452902 8.699465 11.432442 6.626112 7.261591 38 H 6.804191 10.778411 12.753973 8.023211 8.744152 39 H 7.145614 9.727266 9.838732 5.800544 7.363534 40 H 4.940977 7.349651 8.051614 3.628206 5.531092 41 H 6.616491 4.527149 2.594899 2.261583 3.733881 42 H 8.889304 4.520049 2.593334 6.000543 6.089105 43 H 7.344403 2.558528 4.520394 5.773860 5.437492 44 H 4.164620 2.311426 6.125558 3.369014 2.081972 45 H 3.518776 3.836355 6.770831 2.742160 2.043049 46 H 4.241605 4.673992 5.550082 2.586767 5.149732 47 H 3.506334 4.420908 6.632423 3.931047 5.969662 48 H 4.639713 3.521071 4.927725 3.328404 5.260956 6 7 8 9 10 6 N 0.000000 7 N 2.273560 0.000000 8 N 4.401348 6.382438 0.000000 9 N 9.064595 11.124975 7.659265 0.000000 10 C 1.324948 1.364634 5.682826 9.800313 0.000000 11 C 2.218023 1.321894 5.633180 11.242325 2.093299 12 C 2.437648 3.611281 3.354537 10.006267 3.476929 13 C 3.306921 4.369997 2.976472 10.024612 4.269572 14 C 4.619506 5.880585 2.483810 10.080488 5.719259 15 C 5.734080 6.877795 3.188227 10.404786 6.743038 16 C 4.703016 6.416819 1.304189 8.923190 5.966559 17 C 5.997362 8.033173 2.312537 7.794726 7.321057 18 C 5.188877 7.325196 1.385065 6.890529 6.492010 19 C 8.123533 10.248848 6.502669 1.173725 8.949094 20 C 5.541880 7.785815 2.467545 5.418256 6.755842 21 C 6.458755 8.729792 3.742986 4.852596 7.635549 22 C 7.165248 9.425739 4.888583 3.526864 8.226031 23 C 7.072784 9.272244 5.102110 2.606642 8.024532 24 C 6.238264 8.381860 4.255750 3.530790 7.182959 25 C 5.419822 7.598668 2.871712 4.856766 6.506665 26 C 4.047319 4.311131 4.446174 11.376779 4.638894 27 C 4.407011 4.340658 5.229791 11.574778 4.718841 28 C 5.491541 4.906083 6.583426 12.899946 5.566146 29 C 6.189198 5.411133 7.244863 13.974730 6.267353 30 C 5.939325 5.382972 6.706038 13.821027 6.206752 31 C 4.937068 4.855842 5.367639 12.586014 5.444287 32 H 2.102952 2.154295 6.298721 9.473155 1.081130 33 H 3.245744 2.150449 6.129569 12.197040 3.153669 34 H 3.133036 4.864707 1.995661 8.174441 4.228470 35 H 5.116356 6.153079 3.325953 10.976578 6.165784 36 H 6.862198 8.928233 3.354212 7.747225 8.174964 37 H 6.845350 9.084490 4.085130 5.655123 8.056649 38 H 8.000917 10.248986 5.848676 3.503096 9.034483 39 H 6.485523 8.496328 4.893935 3.510781 7.295312 40 H 5.006154 7.063164 2.519274 5.670814 6.060659 41 H 4.183965 4.364195 4.992631 10.787123 4.487503 42 H 7.131432 6.126409 8.320537 14.980295 7.085308 43 H 6.734748 6.082287 7.453881 14.718748 6.988590 44 H 3.270271 3.999446 4.066848 10.934423 4.142414 45 H 2.509408 4.204953 2.734475 9.170787 3.751934 46 H 5.599867 6.858980 3.003496 9.676277 6.582097 47 H 6.636845 7.883324 3.488125 10.593291 7.713138 48 H 6.082470 6.879838 4.192038 11.362443 6.944754 11 12 13 14 15 11 C 0.000000 12 C 2.537140 0.000000 13 C 3.345428 1.560966 0.000000 14 C 4.789256 2.564354 1.573180 0.000000 15 C 5.857762 3.936768 2.566842 1.540600 0.000000 16 C 5.448803 2.972855 2.529553 1.507682 2.492854 17 C 7.217761 4.777592 4.830273 3.932120 4.708832 18 C 6.648007 4.362383 4.279849 3.685028 4.376874 19 C 10.276941 8.919885 8.930985 8.938880 9.294096 20 C 7.331244 5.325400 5.284881 4.945179 5.505604 21 C 8.335394 6.374454 6.536192 6.164915 6.803215 22 C 9.194562 7.446613 7.599279 7.362123 7.917331 23 C 9.167449 7.630808 7.630073 7.559546 7.963478 24 C 8.259747 6.776872 6.589033 6.605225 6.891855 25 C 7.298189 5.582488 5.334402 5.241685 5.581087 26 C 3.241345 2.519111 1.528214 2.548498 3.021322 27 C 3.592508 3.579755 2.542348 3.645853 3.700178 28 C 4.245284 4.715145 3.818034 4.797141 4.710823 29 C 4.587849 5.072165 4.360235 5.148974 5.158938 30 C 4.311952 4.386760 3.855374 4.439285 4.694668 31 C 3.648484 3.108955 2.564299 3.133073 3.654398 32 H 3.135966 4.463351 5.197409 6.620436 7.586694 33 H 1.080765 2.873447 3.533359 4.856888 5.869861 34 H 4.261026 2.626835 1.934609 2.543429 3.137982 35 H 4.937676 2.773588 2.175036 1.092673 2.162328 36 H 8.141483 5.734759 5.889161 4.969964 5.711135 37 H 8.604176 6.537736 6.833366 6.335246 7.085460 38 H 10.041538 8.311332 8.563579 8.295989 8.898925 39 H 8.484734 7.227557 6.924778 7.077203 7.228737 40 H 6.732550 5.090872 4.611423 4.611134 4.802903 41 H 3.856470 3.821646 2.738232 3.893508 3.849492 42 H 5.413259 6.117015 5.443439 6.201754 6.128698 43 H 4.984940 5.063020 4.700004 5.107400 5.406993 44 H 2.767931 1.091124 2.192250 2.837887 4.257610 45 H 3.325635 1.090237 2.185615 2.753182 4.193350 46 H 5.996910 4.216451 2.774487 2.168132 1.091674 47 H 6.827329 4.737669 3.522134 2.180232 1.093276 48 H 5.831551 4.259445 2.827449 2.177597 1.092649 16 17 18 19 20 16 C 0.000000 17 C 2.446426 0.000000 18 C 2.239277 1.373337 0.000000 19 C 7.758966 6.635039 5.716823 0.000000 20 C 3.605435 2.543357 1.472398 4.244542 0.000000 21 C 4.739388 3.042074 2.509604 3.728199 1.405615 22 C 5.995603 4.422777 3.783522 2.459357 2.430254 23 C 6.342974 5.226978 4.283922 1.432920 2.811626 24 C 5.549853 4.957238 3.771821 2.460933 2.429748 25 C 4.163314 3.773611 2.491625 3.730632 1.405224 26 C 3.876206 6.263348 5.776042 10.311658 6.779710 27 C 4.903618 7.279126 6.600961 10.575371 7.415878 28 C 6.160298 8.572542 7.957192 11.920826 8.801592 29 C 6.600927 9.015125 8.588145 12.955526 9.583101 30 C 5.881084 8.222836 7.977943 12.750703 9.107302 31 C 4.529855 6.852991 6.613857 11.495055 7.765687 32 H 6.748394 7.915603 6.997190 8.718354 7.045998 33 H 5.728240 7.641429 7.202927 11.202273 8.035983 34 H 2.513401 4.260393 3.235745 7.106040 3.817619 35 H 2.123483 4.279231 4.344661 9.821334 5.712826 36 H 3.505947 1.079792 2.212324 6.627781 2.942489 37 H 4.849775 2.754395 2.735079 4.593139 2.164002 38 H 6.886389 5.087873 4.658381 2.677271 3.413809 39 H 6.188603 5.896002 4.641151 2.680486 3.412940 40 H 3.777365 4.040676 2.689327 4.604589 2.152865 41 H 4.935844 7.197755 6.344044 9.831623 6.973303 42 H 7.667190 10.083743 9.667071 13.976910 10.656403 43 H 6.514960 8.766081 8.664212 13.630123 9.868471 44 H 3.386854 5.126516 4.983688 9.832409 6.087989 45 H 2.560850 3.911132 3.503281 8.069910 4.428058 46 H 2.772621 4.832740 4.217978 8.603020 5.111524 47 H 2.706867 4.529672 4.431771 9.474060 5.616447 48 H 3.444945 5.740011 5.429849 10.268002 6.549892 21 22 23 24 25 21 C 0.000000 22 C 1.387843 0.000000 23 C 2.418453 1.405419 0.000000 24 C 2.791963 2.428370 1.404353 0.000000 25 C 2.418041 2.793544 2.419362 1.388905 0.000000 26 C 8.054091 9.093883 9.049875 7.936568 6.726784 27 C 8.747590 9.654685 9.412394 8.187659 7.103881 28 C 10.134029 11.043173 10.780760 9.537640 8.476699 29 C 10.877256 11.886318 11.752661 10.566147 9.423792 30 C 10.336137 11.444550 11.473429 10.381103 9.150440 31 C 8.972350 10.103494 10.189973 9.146376 7.884354 32 H 7.833149 8.251441 7.939893 7.152614 6.674496 33 H 9.070551 10.014763 10.043073 9.115861 8.073480 34 H 5.148617 6.027421 5.858767 4.727843 3.549307 35 H 6.822453 8.091657 8.418757 7.551178 6.174334 36 H 2.940010 4.265112 5.291611 5.297599 4.297361 37 H 1.084982 2.135887 3.396057 3.876656 3.406043 38 H 2.150643 1.084559 2.158680 3.409941 3.878061 39 H 3.876522 3.410236 2.157869 1.084572 2.150707 40 H 3.398970 3.877049 3.402053 2.146267 1.083522 41 H 8.323188 9.115335 8.740108 7.462609 6.480955 42 H 11.956242 12.954641 12.793620 11.588023 10.467215 43 H 11.048881 12.209867 12.324100 11.279758 10.016412 44 H 7.055916 8.206745 8.514857 7.731134 6.500274 45 H 5.378510 6.471244 6.761094 6.030038 4.842708 46 H 6.473672 7.459025 7.335586 6.169388 4.939142 47 H 6.823206 7.977922 8.128741 7.151764 5.838581 48 H 7.862354 8.963182 8.960132 7.837490 6.555223 26 27 28 29 30 26 C 0.000000 27 C 1.398002 0.000000 28 C 2.413117 1.389585 0.000000 29 C 2.832459 2.435898 1.389670 0.000000 30 C 2.450535 2.795527 2.389646 1.394593 0.000000 31 C 1.398305 2.385160 2.727736 2.398764 1.387518 32 H 5.614386 5.560274 6.380775 7.171120 7.213773 33 H 3.043045 3.473336 3.856039 3.891372 3.500612 34 H 3.210537 3.628370 5.017536 5.901094 5.656630 35 H 2.760878 4.045580 5.002487 5.055100 4.096678 36 H 7.316324 8.353723 9.641708 10.052930 9.215628 37 H 8.357946 9.190330 10.560539 11.188600 10.523835 38 H 10.072196 10.677334 12.066287 12.878826 12.391211 39 H 8.157331 8.224367 9.524117 10.647179 10.603617 40 H 5.907075 6.169901 7.523602 8.521732 8.340088 41 H 2.150450 1.081449 2.148977 3.409427 3.876809 42 H 3.915779 3.409221 2.147432 1.083647 2.170203 43 H 3.415507 3.878813 3.388972 2.170863 1.083973 44 H 2.733420 3.973375 4.902656 4.954425 4.024300 45 H 3.466009 4.491176 5.710689 6.128758 5.424057 46 H 3.342971 3.695172 4.800298 5.512766 5.283748 47 H 4.029727 4.760383 5.691237 6.022727 5.463406 48 H 2.683979 3.213250 3.975253 4.304865 3.920139 31 32 33 34 35 31 C 0.000000 32 H 6.486086 0.000000 33 H 3.047198 4.167452 0.000000 34 H 4.450375 4.855601 4.844067 0.000000 35 H 2.821641 7.141487 4.805240 3.539033 0.000000 36 H 7.849144 8.719024 8.573888 5.297107 5.226357 37 H 9.140284 8.323444 9.275943 5.688046 6.840695 38 H 11.036375 9.017968 10.866867 7.053012 8.963899 39 H 9.443254 7.170731 9.364072 4.998869 8.085135 40 H 7.129817 6.297161 7.466282 2.753421 5.626172 41 H 3.373408 5.185150 4.018576 3.191377 4.534406 42 H 3.394550 7.944471 4.653809 6.953868 6.063853 43 H 2.135922 8.015330 4.051684 6.574128 4.562708 44 H 2.791816 5.177553 2.741775 3.623986 2.605638 45 H 4.101730 4.599659 3.821452 2.525911 3.063128 46 H 4.282114 7.317079 6.162800 2.698162 3.063316 47 H 4.465161 8.551737 6.812278 3.958495 2.528165 48 H 3.114545 7.832085 5.679005 3.790971 2.480905 36 37 38 39 40 36 H 0.000000 37 H 2.320220 0.000000 38 H 4.727876 2.462123 0.000000 39 H 6.311820 4.961163 4.304305 0.000000 40 H 4.766521 4.301726 4.961576 2.477383 0.000000 41 H 8.273434 8.877098 10.160061 7.395344 5.501074 42 H 11.117537 12.272167 13.951535 11.629076 9.546237 43 H 9.708701 11.151661 13.124010 11.556429 9.249811 44 H 6.017300 7.076318 9.016686 8.240839 6.056420 45 H 4.816610 5.495107 7.295850 6.594999 4.525393 46 H 5.846370 6.912950 8.486368 6.391092 4.054803 47 H 5.425733 7.015165 8.911189 7.564410 5.173319 48 H 6.740540 8.147035 9.955405 8.097621 5.711891 41 42 43 44 45 41 H 0.000000 42 H 4.290665 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.462201 5.951310 4.498639 0.000000 45 H 4.572183 7.184338 6.067606 1.775070 0.000000 46 H 3.533291 6.475549 6.117983 4.772260 4.395152 47 H 4.927814 6.944737 6.044653 4.952851 4.849551 48 H 3.563748 5.208306 4.622287 4.450559 4.753258 46 47 48 46 H 0.000000 47 H 1.778628 0.000000 48 H 1.773141 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319405 0.0727064 0.0650472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9885274707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9298967379 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000516 -0.000242 0.000370 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157187 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000866 -0.000011881 0.000009836 2 9 -0.000000657 -0.000000006 0.000002062 3 9 -0.000002052 0.000001273 0.000002507 4 8 -0.000001091 0.000004069 0.000025207 5 7 -0.000014584 0.000018257 -0.000000813 6 7 0.000007264 -0.000012704 -0.000009744 7 7 -0.000003122 -0.000002115 -0.000000914 8 7 0.000000682 -0.000012249 -0.000005042 9 7 -0.015868536 0.009271939 -0.014472907 10 6 0.000000711 -0.000000846 0.000000754 11 6 -0.000002008 0.000007022 0.000001901 12 6 0.000003587 -0.000000682 -0.000006702 13 6 0.000005498 -0.000011623 0.000001557 14 6 -0.000009557 0.000003505 -0.000008854 15 6 -0.000003363 -0.000001611 -0.000000436 16 6 0.000009620 0.000004616 0.000002719 17 6 -0.000012675 0.000009013 0.000003762 18 6 0.000021527 -0.000007579 0.000002940 19 6 0.015523352 -0.009070177 0.014159884 20 6 -0.000044064 0.000025471 -0.000040684 21 6 0.000029544 -0.000037569 0.000072297 22 6 -0.000235803 0.000098224 0.000091369 23 6 0.000446384 -0.000261892 0.000410288 24 6 0.000042983 0.000016261 -0.000268776 25 6 0.000076850 -0.000020728 0.000025943 26 6 0.000017406 0.000005822 0.000002240 27 6 -0.000002498 -0.000006802 -0.000001790 28 6 0.000003259 -0.000000713 -0.000001725 29 6 0.000000868 0.000002259 0.000001126 30 6 -0.000000801 -0.000002616 -0.000001240 31 6 0.000001687 0.000000314 -0.000000565 32 1 -0.000000813 0.000000824 0.000000776 33 1 -0.000001659 0.000003147 0.000002434 34 1 -0.000003909 -0.000008577 -0.000011566 35 1 0.000005423 0.000006820 -0.000002811 36 1 -0.000000875 0.000005591 0.000002871 37 1 0.000003928 -0.000007155 0.000006029 38 1 0.000004047 -0.000000701 -0.000010447 39 1 -0.000008627 0.000003397 0.000006596 40 1 0.000006318 -0.000004487 0.000003269 41 1 0.000001528 0.000001992 0.000000321 42 1 -0.000000465 -0.000001545 -0.000000492 43 1 0.000000538 0.000000235 0.000000044 44 1 -0.000011745 -0.000013669 0.000001267 45 1 0.000015182 0.000008567 0.000005457 46 1 0.000003673 0.000003233 -0.000004740 47 1 0.000003669 -0.000004285 0.000003470 48 1 -0.000005757 0.000000359 0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868536 RMS 0.002727939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393175 RMS 0.001451274 Search for a local minimum. Step number 201 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311995 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 0.00001 0.00000 0.00002 0.00002 3.31653 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26916 R3 2.58095 0.00000 0.00000 0.00000 0.00000 2.58096 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84283 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55919 0.00000 0.00000 0.00000 0.00000 2.55919 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50379 R11 2.57878 0.00000 0.00000 0.00000 0.00000 2.57879 R12 2.49802 -0.00000 0.00000 -0.00000 -0.00000 2.49801 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61739 -0.00000 0.00000 -0.00000 -0.00000 2.61739 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94980 0.00000 0.00000 0.00000 0.00000 2.94980 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91131 0.00000 0.00000 0.00000 0.00000 2.91131 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78243 -0.00003 0.00000 -0.00007 -0.00007 2.78236 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65623 0.00007 0.00000 0.00015 0.00015 2.65637 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86818 0.00000 0.00000 0.00001 0.00001 1.86818 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91206 A4 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A5 2.26493 0.00000 0.00000 0.00000 0.00000 2.26493 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78653 A8 1.96724 -0.00001 0.00000 -0.00001 -0.00001 1.96723 A9 2.01419 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95472 0.00000 0.00000 0.00000 0.00000 1.95472 A16 1.90932 -0.00000 0.00000 -0.00000 -0.00000 1.90932 A17 1.85679 -0.00000 0.00000 -0.00000 -0.00000 1.85678 A18 1.92416 -0.00000 0.00000 -0.00000 -0.00000 1.92415 A19 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.90113 0.00000 0.00000 0.00000 0.00000 1.90113 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92498 0.00000 0.00000 0.00001 0.00001 1.92499 A23 1.86771 0.00000 0.00000 0.00000 0.00000 1.86771 A24 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A25 1.90698 0.00000 0.00000 0.00000 0.00000 1.90698 A26 1.92872 -0.00000 0.00000 -0.00001 -0.00001 1.92872 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92619 0.00000 0.00000 0.00001 0.00001 1.92620 A29 1.88482 -0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91504 -0.00000 0.00000 -0.00001 -0.00001 1.91503 A31 1.90624 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89262 -0.00000 0.00000 -0.00000 -0.00000 1.89262 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98101 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16306 A42 1.93160 -0.00001 0.00000 -0.00002 -0.00002 1.93158 A43 2.11021 0.00000 0.00000 0.00000 0.00000 2.11022 A44 2.24107 0.00001 0.00000 0.00001 0.00001 2.24108 A45 1.98853 0.00001 0.00000 0.00002 0.00002 1.98855 A46 2.08397 -0.00000 0.00000 -0.00001 -0.00001 2.08396 A47 2.21064 -0.00001 0.00000 -0.00001 -0.00001 2.21063 A48 2.11821 -0.00002 0.00000 -0.00004 -0.00004 2.11817 A49 2.09343 -0.00002 0.00000 -0.00005 -0.00005 2.09338 A50 2.07154 0.00004 0.00000 0.00009 0.00009 2.07164 A51 2.11030 0.00001 0.00000 0.00003 0.00003 2.11033 A52 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A53 2.07644 -0.00002 0.00000 -0.00003 -0.00003 2.07641 A54 2.09354 -0.00004 0.00000 -0.00009 -0.00009 2.09345 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09968 -0.00000 0.00000 -0.00001 -0.00001 2.09967 A59 2.08735 0.00001 0.00000 0.00002 0.00002 2.08737 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09476 A61 2.08863 0.00002 0.00000 0.00004 0.00004 2.08867 A62 2.09970 0.00002 0.00000 0.00005 0.00005 2.09975 A63 2.10873 0.00001 0.00000 0.00003 0.00003 2.10875 A64 2.08063 0.00000 0.00000 0.00000 0.00000 2.08064 A65 2.09381 -0.00001 0.00000 -0.00003 -0.00003 2.09378 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13486 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05064 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14454 0.00000 0.00000 0.00001 0.00001 3.14455 D1 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D2 3.13291 -0.00000 0.00000 -0.00001 -0.00001 3.13290 D3 0.00753 -0.00000 0.00000 -0.00000 -0.00000 0.00753 D4 -3.10951 -0.00000 0.00000 -0.00001 -0.00001 -3.10952 D5 1.16460 0.00001 0.00000 0.00002 0.00002 1.16462 D6 -0.95098 0.00001 0.00000 0.00001 0.00001 -0.95096 D7 -3.04971 0.00001 0.00000 0.00002 0.00002 -3.04969 D8 0.01097 0.00000 0.00000 0.00000 0.00000 0.01098 D9 3.06152 -0.00000 0.00000 -0.00001 -0.00001 3.06151 D10 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-3.13996 D120 0.00168 -0.00000 0.00000 -0.00000 -0.00000 0.00168 D121 3.13357 0.00000 0.00000 0.00000 0.00000 3.13357 D122 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D123 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032676 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.636365D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012203 7.923144 6.659540 2 9 0 -2.050276 10.792409 2.835391 3 9 0 2.376090 9.527881 -0.064936 4 8 0 1.080831 8.396719 4.427958 5 7 0 1.117092 11.147096 5.106475 6 7 0 2.112957 10.852883 5.986074 7 7 0 2.784255 12.456130 4.520457 8 7 0 -0.511788 7.354725 6.482117 9 7 0 3.779811 4.328747 12.021169 10 6 0 3.082154 11.666046 5.592490 11 6 0 1.543880 12.095781 4.239362 12 6 0 -0.120149 10.396057 5.121983 13 6 0 -0.069613 9.166171 4.162066 14 6 0 -1.364904 8.292553 4.346238 15 6 0 -1.340121 7.063885 3.417146 16 6 0 -1.495720 7.843960 5.779681 17 6 0 -2.217660 7.247663 8.039829 18 6 0 -0.890935 7.016544 7.770636 19 6 0 3.001594 4.783475 11.311366 20 6 0 0.108037 6.452477 8.693531 21 6 0 -0.129549 6.386316 10.077418 22 6 0 0.812370 5.839003 10.937141 23 6 0 2.026895 5.348625 10.426956 24 6 0 2.278842 5.419796 9.046991 25 6 0 1.328265 5.965929 8.194357 26 6 0 0.044407 9.657048 2.719335 27 6 0 1.171706 9.351393 1.951101 28 6 0 1.279150 9.838038 0.653959 29 6 0 0.299074 10.633547 0.072752 30 6 0 -0.830455 10.946906 0.828305 31 6 0 -0.934767 10.457042 2.122275 32 1 0 4.036220 11.695764 6.100147 33 1 0 0.924499 12.479269 3.441015 34 1 0 0.969061 8.013708 5.317788 35 1 0 -2.228999 8.913662 4.098247 36 1 0 -2.763874 7.040330 8.947914 37 1 0 -1.050520 6.783619 10.491110 38 1 0 0.621670 5.795209 12.003892 39 1 0 3.216981 5.044945 8.652468 40 1 0 1.521175 6.015116 7.129283 41 1 0 1.961614 8.746112 2.374435 42 1 0 0.425031 10.994457 -0.941235 43 1 0 -1.629567 11.562951 0.432193 44 1 0 -0.946859 11.053979 4.849507 45 1 0 -0.261416 10.057226 6.148557 46 1 0 -0.443357 6.472582 3.611897 47 1 0 -2.221425 6.438554 3.583032 48 1 0 -1.328868 7.377538 2.370545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876689 0.000000 3 F 8.765127 5.440924 0.000000 4 O 4.685847 4.251992 4.810750 0.000000 5 N 5.464151 3.913546 5.563311 2.833068 0.000000 6 N 5.941732 5.221395 6.199966 3.086381 1.360882 7 N 7.663065 5.383317 5.455920 4.403297 2.199187 8 N 2.570342 5.242445 7.478392 2.800314 4.350600 9 N 9.370070 12.654934 13.231605 9.027167 10.069406 10 C 7.231120 5.891237 6.089067 4.006236 2.089734 11 C 6.635212 4.072821 5.080715 3.732698 1.354266 12 C 4.104066 3.018441 5.821432 2.433388 1.447434 13 C 4.054791 2.885783 4.896921 1.409353 2.494843 14 C 2.863812 3.000279 5.914350 2.449316 3.858326 15 C 3.747973 3.839877 5.657420 2.942651 5.056119 16 C 1.755034 4.203537 7.210135 2.961640 4.265055 17 C 1.729962 6.299159 9.591097 5.024538 5.910221 18 C 2.560514 6.321223 8.853047 4.119010 5.309555 19 C 8.225738 11.552958 12.341835 8.007882 9.085576 20 C 4.004482 7.603363 9.555779 4.787642 5.993714 21 C 4.727941 8.691939 10.909400 6.117446 6.994956 22 C 6.104824 9.918131 11.708917 6.998818 7.890841 23 C 6.798094 10.192643 11.299023 6.795138 7.921965 24 C 6.321537 9.283868 9.995651 5.624302 7.048354 25 C 5.002602 7.964168 9.055460 4.489513 6.035238 26 C 5.279631 2.385417 3.633950 2.362625 3.011534 27 C 6.458668 3.638636 2.355014 2.656028 3.630967 28 C 7.625584 4.093232 1.347697 4.044725 4.643791 29 C 7.854720 3.629995 2.357001 4.958061 5.125550 30 C 6.921450 2.353769 3.618486 4.807699 4.704865 31 C 5.596709 1.365785 4.075415 3.691035 3.686699 32 H 8.014103 6.965638 6.742699 4.734368 3.132049 33 H 6.827503 3.472976 4.807234 4.203059 2.141386 34 H 4.202257 4.795818 5.765949 0.975186 3.143992 35 H 2.855653 2.270779 6.238286 3.366143 4.147418 36 H 2.465296 7.207653 10.669518 6.086999 6.832575 37 H 4.452825 8.699421 11.432529 6.626202 7.261732 38 H 6.804061 10.778344 12.754114 8.023307 8.744283 39 H 7.145525 9.727062 9.838543 5.800346 7.363413 40 H 4.940926 7.349510 8.051533 3.628098 5.531026 41 H 6.616514 4.527149 2.594896 2.261594 3.733897 42 H 8.889281 4.520053 2.593333 6.000546 6.089092 43 H 7.344367 2.558534 4.520392 5.773857 5.437462 44 H 4.164611 2.311409 6.125579 3.369015 2.081969 45 H 3.518840 3.836350 6.770830 2.742148 2.043045 46 H 4.241607 4.673976 5.550065 2.586776 5.149742 47 H 3.506314 4.420895 6.632402 3.931057 5.969668 48 H 4.639696 3.521059 4.927703 3.328412 5.260950 6 7 8 9 10 6 N 0.000000 7 N 2.273560 0.000000 8 N 4.401415 6.382503 0.000000 9 N 9.042407 11.104331 7.632526 0.000000 10 C 1.324948 1.364635 5.682899 9.780113 0.000000 11 C 2.218027 1.321892 5.633234 11.219747 2.093302 12 C 2.437643 3.611274 3.354557 9.981018 3.476923 13 C 3.306904 4.369993 2.976491 9.999212 4.269558 14 C 4.619509 5.880582 2.483809 10.054075 5.719259 15 C 5.734076 6.877796 3.188224 10.379012 6.743035 16 C 4.703058 6.416848 1.304182 8.896298 5.966599 17 C 5.997479 8.033260 2.312559 7.767935 7.321175 18 C 5.188980 7.325283 1.385062 6.863466 6.492120 19 C 8.123185 10.248577 6.502063 1.147266 8.948845 20 C 5.541985 7.785919 2.467505 5.391227 6.755970 21 C 6.458959 8.729990 3.743008 4.826474 7.635782 22 C 7.165444 9.425950 4.888563 3.501670 8.226278 23 C 7.072885 9.272376 5.102068 2.579609 8.024678 24 C 6.238202 8.381823 4.255601 3.505572 7.182933 25 C 5.419831 7.598694 2.871639 4.830625 6.506702 26 C 4.047283 4.311109 4.446187 11.352011 4.638857 27 C 4.406975 4.340656 5.229814 11.551427 4.718807 28 C 5.491502 4.906073 6.583444 12.877075 5.566105 29 C 6.189156 5.411101 7.244870 13.951011 6.267303 30 C 5.939283 5.382924 6.706036 13.796188 6.206700 31 C 4.937028 4.855796 5.367636 12.560707 5.444238 32 H 2.102952 2.154296 6.298802 9.455009 1.081130 33 H 3.245749 2.150447 6.129615 12.173860 3.153672 34 H 3.133052 4.864749 1.995704 8.149514 4.228498 35 H 5.116351 6.153053 3.325949 10.949883 6.165771 36 H 6.862327 8.928326 3.354235 7.721230 8.175094 37 H 6.845571 9.084689 4.085145 5.630237 8.056895 38 H 8.001133 10.249216 5.848658 3.482048 9.034754 39 H 6.485420 8.496260 4.893794 3.489680 7.295247 40 H 5.006108 7.063144 2.519189 5.645868 6.060644 41 H 4.183936 4.364216 4.992667 10.764685 4.487482 42 H 7.131391 6.126377 8.320543 14.956944 7.085258 43 H 6.734707 6.082228 7.453871 14.693518 6.988534 44 H 3.270274 3.999439 4.066840 10.908844 4.142414 45 H 2.509406 4.204945 2.734495 9.145194 3.751929 46 H 5.599865 6.858994 3.003502 9.651272 6.582100 47 H 6.636849 7.883325 3.488112 10.567321 7.713141 48 H 6.082452 6.879825 4.192036 11.337031 6.944734 11 12 13 14 15 11 C 0.000000 12 C 2.537138 0.000000 13 C 3.345437 1.560966 0.000000 14 C 4.789257 2.564356 1.573184 0.000000 15 C 5.857770 3.936771 2.566846 1.540601 0.000000 16 C 5.448828 2.972871 2.529565 1.507682 2.492849 17 C 7.217823 4.777632 4.830303 3.932124 4.708826 18 C 6.648071 4.362406 4.279865 3.685016 4.376857 19 C 10.276575 8.919352 8.930444 8.938285 9.293517 20 C 7.331312 5.325397 5.284872 4.945138 5.505562 21 C 8.335541 6.374517 6.536252 6.164922 6.803220 22 C 9.194706 7.446638 7.599315 7.362094 7.917315 23 C 9.167537 7.630801 7.630063 7.559507 7.963438 24 C 8.259675 6.776727 6.588859 6.605051 6.891667 25 C 7.298188 5.582421 5.334321 5.241599 5.580997 26 C 3.241345 2.519113 1.528213 2.548494 3.021317 27 C 3.592536 3.579763 2.542351 3.645850 3.700170 28 C 4.245303 4.715152 3.818033 4.797132 4.710808 29 C 4.587844 5.072167 4.360231 5.148958 5.158917 30 C 4.311924 4.386757 3.855368 4.439266 4.694647 31 C 3.648453 3.108949 2.564291 3.133057 3.654384 32 H 3.135968 4.463345 5.197391 6.620437 7.586688 33 H 1.080765 2.873450 3.533383 4.856891 5.869877 34 H 4.261072 2.626844 1.934608 2.543433 3.137980 35 H 4.937652 2.773586 2.175036 1.092674 2.162331 36 H 8.141547 5.734801 5.889193 4.969970 5.711131 37 H 8.604319 6.537800 6.833413 6.335232 7.085434 38 H 10.041692 8.311364 8.563614 8.295954 8.898896 39 H 8.484636 7.227391 6.924588 7.077022 7.228547 40 H 6.732506 5.090761 4.611305 4.611020 4.802800 41 H 3.856518 3.821658 2.738239 3.893513 3.849492 42 H 5.413254 6.117018 5.443435 6.201736 6.128674 43 H 4.984899 5.063014 4.699996 5.107378 5.406970 44 H 2.767924 1.091124 2.192249 2.837871 4.257600 45 H 3.325631 1.090238 2.185616 2.753200 4.193364 46 H 5.996931 4.216453 2.774489 2.168133 1.091674 47 H 6.827335 4.737675 3.522140 2.180235 1.093277 48 H 5.831549 4.259444 2.827450 2.177594 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446433 0.000000 18 C 2.239259 1.373346 0.000000 19 C 7.758346 6.634440 5.716219 0.000000 20 C 3.605382 2.543328 1.472363 4.243972 0.000000 21 C 4.739377 3.042022 2.509610 3.727705 1.405692 22 C 5.995542 4.422650 3.783466 2.459041 2.430272 23 C 6.342923 5.226947 4.283891 1.432346 2.811631 24 C 5.549703 4.957218 3.771760 2.460624 2.429765 25 C 4.163238 3.773634 2.491623 3.730144 1.405298 26 C 3.876210 6.263365 5.776051 10.311143 6.779701 27 C 4.903626 7.279155 6.600985 10.574920 7.415893 28 C 6.160298 8.572561 7.957210 11.920393 8.801605 29 C 6.600919 9.015125 8.588146 12.955054 9.583093 30 C 5.881069 8.222823 7.977929 12.750179 9.107274 31 C 4.529844 6.852983 6.613844 11.494508 7.765654 32 H 6.748441 7.915743 6.997320 8.718200 7.046157 33 H 5.728255 7.641463 7.202970 11.201875 8.036028 34 H 2.513424 4.260460 3.235797 7.105532 3.817649 35 H 2.123483 4.279222 4.344641 9.820725 5.712775 36 H 3.505958 1.079794 2.212340 6.627210 2.942474 37 H 4.849751 2.754330 2.735087 4.592714 2.164070 38 H 6.886328 5.087752 4.658336 2.677169 3.413841 39 H 6.188452 5.895984 4.641100 2.680392 3.412971 40 H 3.777267 4.040687 2.689325 4.604172 2.152932 41 H 4.935862 7.197803 6.344085 9.831215 6.973340 42 H 7.667179 10.083739 9.667070 13.976452 10.656396 43 H 6.514940 8.766053 8.664187 13.629577 9.868431 44 H 3.386841 5.126512 4.983673 9.831842 6.087950 45 H 2.560883 3.911195 3.503310 8.069343 4.428048 46 H 2.772622 4.832751 4.217977 8.602477 5.111501 47 H 2.706858 4.529647 4.431738 9.473455 5.616385 48 H 3.444938 5.740000 5.429832 10.267441 6.549854 21 22 23 24 25 21 C 0.000000 22 C 1.387763 0.000000 23 C 2.418518 1.405642 0.000000 24 C 2.792183 2.428773 1.404580 0.000000 25 C 2.418237 2.793766 2.419431 1.388828 0.000000 26 C 8.054151 9.093931 9.049873 7.936387 6.726702 27 C 8.747685 9.654788 9.412419 8.187483 7.103811 28 C 10.134121 11.043279 10.780790 9.537465 8.476629 29 C 10.877318 11.886383 11.752673 10.565967 9.423713 30 C 10.336167 11.444567 11.473417 10.380919 9.150351 31 C 8.972374 10.103497 10.189951 9.146192 7.884262 32 H 7.833426 8.251750 7.940079 7.152625 6.674560 33 H 9.070664 10.014870 10.043144 9.115776 8.073468 34 H 5.148731 6.027523 5.858778 4.727670 3.549236 35 H 6.822438 8.091596 8.418710 7.551013 6.174251 36 H 2.939929 4.264942 5.291587 5.297634 4.297417 37 H 1.084978 2.135791 3.396145 3.876872 3.406216 38 H 2.150590 1.084546 2.158893 3.410339 3.878270 39 H 3.876729 3.410633 2.158087 1.084559 2.150657 40 H 3.399144 3.877268 3.402148 2.146176 1.083520 41 H 8.323314 9.115480 8.740153 7.462440 6.480898 42 H 11.956306 12.954712 12.793637 11.587844 10.467137 43 H 11.048891 12.209856 12.324077 11.279573 10.016318 44 H 7.055928 8.206714 8.514823 7.730979 6.500189 45 H 5.378562 6.471242 6.761065 6.029892 4.842634 46 H 6.473708 7.459054 7.335562 6.169196 4.939057 47 H 6.823175 7.977863 8.128681 7.151581 5.838492 48 H 7.862365 8.963178 8.960100 7.837299 6.555134 26 27 28 29 30 26 C 0.000000 27 C 1.398003 0.000000 28 C 2.413115 1.389584 0.000000 29 C 2.832456 2.435898 1.389671 0.000000 30 C 2.450533 2.795529 2.389647 1.394593 0.000000 31 C 1.398304 2.385160 2.727736 2.398763 1.387518 32 H 5.614341 5.560225 6.380717 7.171057 7.213711 33 H 3.043076 3.473408 3.856106 3.891406 3.500607 34 H 3.210531 3.628367 5.017533 5.901088 5.656621 35 H 2.760870 4.045571 5.002470 5.055075 4.096649 36 H 7.316342 8.353754 9.641727 10.052929 9.215612 37 H 8.357987 9.190403 10.560605 11.188634 10.523839 38 H 10.072241 10.677434 12.066388 12.878885 12.391222 39 H 8.157132 8.224170 9.523922 10.646980 10.603415 40 H 5.906958 6.169801 7.523505 8.521624 8.339966 41 H 2.150451 1.081449 2.148976 3.409428 3.876810 42 H 3.915777 3.409221 2.147432 1.083646 2.170202 43 H 3.415505 3.878815 3.388973 2.170863 1.083973 44 H 2.733433 3.973396 4.902678 4.954443 4.024311 45 H 3.466012 4.491178 5.710691 6.128761 5.424059 46 H 3.342963 3.695162 4.800283 5.512747 5.283730 47 H 4.029724 4.760375 5.691220 6.022704 5.463384 48 H 2.683972 3.213240 3.975234 4.304840 3.920116 31 32 33 34 35 31 C 0.000000 32 H 6.486032 0.000000 33 H 3.047186 4.167453 0.000000 34 H 4.450365 4.855625 4.844120 0.000000 35 H 2.821618 7.141476 4.805212 3.539037 0.000000 36 H 7.849135 8.719182 8.573920 5.297177 5.226350 37 H 9.140286 8.323740 9.276042 5.688153 6.840657 38 H 11.036373 9.018309 10.866978 7.053113 8.963832 39 H 9.443052 7.170697 9.363968 4.998679 8.084962 40 H 7.129691 6.297169 7.466232 2.753310 5.626060 41 H 3.373409 5.185110 4.018663 3.191379 4.534406 42 H 3.394548 7.944405 4.653842 6.953862 6.063825 43 H 2.135921 8.015266 4.051655 6.574119 4.562676 44 H 2.791823 5.177554 2.741767 3.623987 2.605616 45 H 4.101732 4.599655 3.821449 2.525910 3.063151 46 H 4.282100 7.317078 6.162833 2.698158 3.063319 47 H 4.465149 8.551740 6.812286 3.958495 2.528174 48 H 3.114531 7.832061 5.679016 3.790966 2.480900 36 37 38 39 40 36 H 0.000000 37 H 2.320115 0.000000 38 H 4.727709 2.462049 0.000000 39 H 6.311852 4.961367 4.304716 0.000000 40 H 4.766563 4.301870 4.961782 2.477314 0.000000 41 H 8.273485 8.877203 10.160202 7.395152 5.500991 42 H 11.117532 12.272201 13.951600 11.628878 9.546132 43 H 9.708670 11.151642 13.123991 11.556226 9.249685 44 H 6.017297 7.076326 9.016660 8.240665 6.056295 45 H 4.816675 5.495175 7.295860 6.594830 4.525275 46 H 5.846385 6.912956 8.486383 6.390899 4.054709 47 H 5.425711 7.015100 8.911114 7.564231 5.173224 48 H 6.740529 8.147011 9.955387 8.097425 5.711788 41 42 43 44 45 41 H 0.000000 42 H 4.290665 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462224 5.951329 4.498646 0.000000 45 H 4.572185 7.184341 6.067608 1.775071 0.000000 46 H 3.533289 6.475527 6.117962 4.772252 4.395159 47 H 4.927813 6.944709 6.044628 4.952840 4.849571 48 H 3.563745 5.208277 4.622263 4.450550 4.753268 46 47 48 46 H 0.000000 47 H 1.778628 0.000000 48 H 1.773140 1.774394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320818 0.0727585 0.0650980 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8596685998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.8010236472 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000557 0.000231 -0.000351 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120191 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002448 0.000003712 -0.000022636 2 9 0.000002111 0.000001901 -0.000003056 3 9 0.000005460 -0.000000431 -0.000003250 4 8 0.000003443 0.000013282 0.000011860 5 7 -0.000007693 0.000020578 -0.000000421 6 7 0.000005810 -0.000008043 -0.000014221 7 7 0.000005142 0.000002089 -0.000000549 8 7 -0.000007329 -0.000001297 0.000000348 9 7 0.027138532 -0.015853550 0.024749624 10 6 -0.000001870 -0.000000114 -0.000001610 11 6 -0.000005431 0.000001200 0.000006350 12 6 -0.000002779 -0.000004821 -0.000004621 13 6 0.000000867 -0.000020403 0.000003892 14 6 -0.000008491 -0.000000457 -0.000005901 15 6 -0.000001672 0.000004072 -0.000003164 16 6 -0.000021867 0.000013508 0.000001117 17 6 0.000025954 -0.000002790 -0.000003708 18 6 -0.000036963 0.000006901 -0.000006902 19 6 -0.026548788 0.015511824 -0.024212399 20 6 0.000076412 -0.000038904 0.000069852 21 6 -0.000062896 0.000036429 -0.000128449 22 6 0.000403102 -0.000164792 -0.000155726 23 6 -0.000764304 0.000445965 -0.000701351 24 6 -0.000074414 -0.000029419 0.000460032 25 6 -0.000116348 0.000070726 -0.000039439 26 6 0.000020355 0.000006168 0.000005263 27 6 -0.000003871 -0.000004709 -0.000003096 28 6 -0.000004946 0.000001317 0.000003169 29 6 0.000002495 0.000001605 0.000000423 30 6 -0.000001699 -0.000002161 -0.000000831 31 6 -0.000000830 0.000000543 0.000001259 32 1 -0.000000487 0.000000882 0.000000721 33 1 -0.000001762 0.000002455 0.000002630 34 1 -0.000012037 -0.000018002 0.000003657 35 1 0.000005998 0.000005298 -0.000003027 36 1 0.000003428 0.000004349 -0.000001177 37 1 -0.000011214 0.000002971 -0.000010701 38 1 -0.000008403 0.000000594 0.000017773 39 1 0.000015239 -0.000004121 -0.000010550 40 1 -0.000011603 0.000003694 -0.000005440 41 1 0.000000625 0.000001578 0.000001851 42 1 -0.000000394 -0.000001405 -0.000000863 43 1 0.000000338 0.000000290 -0.000000131 44 1 -0.000010930 -0.000013180 0.000001751 45 1 0.000013962 0.000005785 0.000003153 46 1 0.000003618 0.000002970 -0.000003729 47 1 0.000004032 -0.000002777 0.000005236 48 1 -0.000005454 -0.000001310 -0.000003015 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138532 RMS 0.004665062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004812 RMS 0.002481826 Search for a local minimum. Step number 202 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312015 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 -0.00002 0.00000 -0.00002 -0.00002 3.31651 R2 3.26916 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58096 -0.00000 0.00000 -0.00000 -0.00000 2.58096 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55919 -0.00000 0.00000 -0.00000 -0.00000 2.55919 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50379 0.00000 0.00000 0.00000 0.00000 2.50379 R11 2.57879 -0.00000 0.00000 -0.00000 -0.00000 2.57879 R12 2.49801 0.00000 0.00000 0.00000 0.00000 2.49802 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61739 0.00000 0.00000 0.00000 0.00000 2.61739 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94980 -0.00000 0.00000 -0.00000 -0.00000 2.94980 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91131 -0.00000 0.00000 -0.00000 -0.00000 2.91131 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78236 0.00005 0.00000 0.00007 0.00007 2.78243 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65637 -0.00012 0.00000 -0.00014 -0.00014 2.65623 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86818 -0.00001 0.00000 -0.00001 -0.00001 1.86817 A3 1.91206 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10181 0.00000 0.00000 0.00001 0.00001 2.10182 A5 2.26493 -0.00000 0.00000 -0.00000 -0.00000 2.26493 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96723 0.00001 0.00000 0.00002 0.00002 1.96725 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95472 0.00000 0.00000 0.00000 0.00000 1.95472 A16 1.90932 -0.00000 0.00000 -0.00000 -0.00000 1.90932 A17 1.85678 0.00000 0.00000 0.00000 0.00000 1.85679 A18 1.92415 -0.00000 0.00000 -0.00000 -0.00000 1.92415 A19 1.91598 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.90113 0.00000 0.00000 0.00000 0.00000 1.90113 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92499 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A23 1.86771 0.00000 0.00000 0.00000 0.00000 1.86771 A24 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A25 1.90698 -0.00000 0.00000 -0.00000 -0.00000 1.90698 A26 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92620 -0.00001 0.00000 -0.00001 -0.00001 1.92620 A29 1.88482 0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91503 0.00000 0.00000 0.00001 0.00001 1.91504 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90624 A32 1.89262 0.00000 0.00000 0.00000 0.00000 1.89262 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 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Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032640 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.384913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012752 7.923596 6.658930 2 9 0 -2.050336 10.792810 2.834808 3 9 0 2.376196 9.527923 -0.065115 4 8 0 1.080461 8.396885 4.427668 5 7 0 1.116851 11.147282 5.106161 6 7 0 2.112648 10.853010 5.985812 7 7 0 2.784124 12.456227 4.520244 8 7 0 -0.512364 7.355025 6.481691 9 7 0 3.797083 4.318102 12.037778 10 6 0 3.081914 11.666121 5.592289 11 6 0 1.543743 12.095946 4.239078 12 6 0 -0.120437 10.396310 5.121584 13 6 0 -0.069905 9.166418 4.161675 14 6 0 -1.365269 8.292892 4.345744 15 6 0 -1.340496 7.064221 3.416657 16 6 0 -1.496223 7.844319 5.779180 17 6 0 -2.218325 7.248064 8.039278 18 6 0 -0.891603 7.016864 7.770190 19 6 0 3.000983 4.783353 11.311557 20 6 0 0.107301 6.452729 8.693173 21 6 0 -0.130318 6.386546 10.076976 22 6 0 0.811630 5.839135 10.936733 23 6 0 2.025981 5.348778 10.426727 24 6 0 2.277976 5.419941 9.047002 25 6 0 1.327497 5.966136 8.194172 26 6 0 0.044273 9.657286 2.718952 27 6 0 1.171616 9.351542 1.950819 28 6 0 1.279211 9.838169 0.653682 29 6 0 0.299248 10.633747 0.072382 30 6 0 -0.830324 10.947196 0.827833 31 6 0 -0.934788 10.457350 2.121798 32 1 0 4.035953 11.695783 6.100002 33 1 0 0.924429 12.479473 3.440698 34 1 0 0.968574 8.013874 5.317492 35 1 0 -2.229303 8.914057 4.097681 36 1 0 -2.764610 7.040768 8.947327 37 1 0 -1.051291 6.783878 10.490647 38 1 0 0.620874 5.795331 12.003485 39 1 0 3.216146 5.045038 8.652565 40 1 0 1.520529 6.015299 7.129117 41 1 0 1.961440 8.746204 2.374228 42 1 0 0.425322 10.994639 -0.941596 43 1 0 -1.629355 11.563298 0.431645 44 1 0 -0.947088 11.054279 4.849048 45 1 0 -0.261798 10.057489 6.148148 46 1 0 -0.443785 6.472861 3.611477 47 1 0 -2.221853 6.438949 3.582482 48 1 0 -1.329144 7.377867 2.370053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876735 0.000000 3 F 8.765124 5.440926 0.000000 4 O 4.685821 4.252005 4.810746 0.000000 5 N 5.464143 3.913537 5.563305 2.833083 0.000000 6 N 5.941741 5.221388 6.199922 3.086385 1.360881 7 N 7.663061 5.383277 5.455905 4.403328 2.199190 8 N 2.570336 5.242468 7.478364 2.800280 4.350590 9 N 9.397098 12.681041 13.252969 9.051535 10.093000 10 C 7.231125 5.891212 6.089019 4.006253 2.089735 11 C 6.635196 4.072781 5.080728 3.732727 1.354265 12 C 4.104051 3.018455 5.821436 2.433388 1.447438 13 C 4.054779 2.885799 4.896923 1.409352 2.494847 14 C 2.863809 3.000306 5.914350 2.449310 3.858327 15 C 3.747972 3.839895 5.657417 2.942646 5.056121 16 C 1.755023 4.203566 7.210127 2.961623 4.265052 17 C 1.729977 6.299203 9.591067 5.024491 5.910201 18 C 2.560534 6.321267 8.853018 4.118974 5.309547 19 C 8.226364 11.553557 12.342203 8.008367 9.086060 20 C 4.004538 7.603430 9.555748 4.787621 5.993719 21 C 4.728000 8.691986 10.909302 6.117363 6.994930 22 C 6.104955 9.918212 11.708786 6.998734 7.890827 23 C 6.798147 10.192697 11.298967 6.795121 7.921969 24 C 6.321627 9.284038 9.995791 5.624454 7.048466 25 C 5.002637 7.964253 9.055491 4.489557 6.035268 26 C 5.279631 2.385420 3.633955 2.362626 3.011524 27 C 6.458659 3.638635 2.355018 2.656023 3.630959 28 C 7.625584 4.093230 1.347701 4.044721 4.643781 29 C 7.854735 3.629992 2.357003 4.958060 5.125536 30 C 6.921476 2.353765 3.618489 4.807701 4.704849 31 C 5.596731 1.365783 4.075419 3.691040 3.686685 32 H 8.014115 6.965614 6.742632 4.734381 3.132049 33 H 6.827476 3.472919 4.807286 4.203092 2.141384 34 H 4.202209 4.795834 5.765952 0.975194 3.144024 35 H 2.855661 2.270813 6.238295 3.366139 4.147417 36 H 2.465303 7.207697 10.669486 6.086948 6.832551 37 H 4.452903 8.699512 11.432479 6.626151 7.261737 38 H 6.804191 10.778442 12.754000 8.023236 8.744281 39 H 7.145617 9.727231 9.838685 5.800499 7.363519 40 H 4.940983 7.349611 8.051563 3.628145 5.531053 41 H 6.616489 4.527149 2.594900 2.261584 3.733893 42 H 8.889300 4.520049 2.593334 6.000544 6.089078 43 H 7.344405 2.558528 4.520394 5.773861 5.437445 44 H 4.164591 2.311425 6.125600 3.369014 2.081970 45 H 3.518827 3.836378 6.770826 2.742136 2.043051 46 H 4.241602 4.673990 5.550047 2.586767 5.149745 47 H 3.506312 4.420920 6.632403 3.931047 5.969668 48 H 4.639700 3.521072 4.927710 3.328418 5.260956 6 7 8 9 10 6 N 0.000000 7 N 2.273560 0.000000 8 N 4.401418 6.382505 0.000000 9 N 9.064691 11.125128 7.659265 0.000000 10 C 1.324948 1.364634 5.682906 9.800468 0.000000 11 C 2.218023 1.321894 5.633224 11.242425 2.093299 12 C 2.437650 3.611280 3.354536 10.006264 3.476929 13 C 3.306903 4.370000 2.976472 10.024607 4.269560 14 C 4.619517 5.880585 2.483809 10.080487 5.719265 15 C 5.734081 6.877800 3.188228 10.404788 6.743039 16 C 4.703070 6.416852 1.304189 8.923191 5.966610 17 C 5.997474 8.033248 2.312536 7.794730 7.321170 18 C 5.188983 7.325284 1.385065 6.890530 6.492124 19 C 8.123634 10.248998 6.502670 1.173725 8.949250 20 C 5.541993 7.785930 2.467545 5.418257 6.755980 21 C 6.458933 8.729964 3.742992 4.852596 7.635756 22 C 7.165417 9.425920 4.888587 3.526864 8.226241 23 C 7.072892 9.272387 5.102111 2.606642 8.024688 24 C 6.238305 8.381948 4.255745 3.530790 7.183044 25 C 5.419857 7.598737 2.871706 4.856766 6.506736 26 C 4.047259 4.311092 4.446172 11.376773 4.638831 27 C 4.406940 4.340646 5.229786 11.574772 4.718774 28 C 5.491459 4.906047 6.583420 12.899940 5.566056 29 C 6.189116 5.411056 7.244858 13.974724 6.267248 30 C 5.939251 5.382872 6.706034 13.821022 6.206650 31 C 4.937005 4.855756 5.367637 12.586009 5.444202 32 H 2.102952 2.154295 6.298813 9.473353 1.081130 33 H 3.245744 2.150448 6.129598 12.197127 3.153669 34 H 3.133089 4.864805 1.995650 8.174438 4.228549 35 H 5.116358 6.153046 3.325952 10.976578 6.165771 36 H 6.862318 8.928310 3.354211 7.747233 8.175085 37 H 6.845574 9.084694 4.085142 5.655121 8.056897 38 H 8.001118 10.249200 5.848683 3.503096 9.034729 39 H 6.485508 8.496379 4.893927 3.510781 7.295345 40 H 5.006115 7.063175 2.519262 5.670813 6.060656 41 H 4.183901 4.364226 4.992628 10.787116 4.487459 42 H 7.131348 6.126328 8.320531 14.980289 7.085198 43 H 6.734677 6.082168 7.453877 14.718743 6.988482 44 H 3.270280 3.999439 4.066816 10.934399 4.142417 45 H 2.509423 4.204957 2.734473 9.170758 3.751945 46 H 5.599868 6.859004 3.003505 9.676285 6.582106 47 H 6.636854 7.883327 3.488117 10.593282 7.713145 48 H 6.082455 6.879829 4.192041 11.362450 6.944736 11 12 13 14 15 11 C 0.000000 12 C 2.537139 0.000000 13 C 3.345443 1.560965 0.000000 14 C 4.789253 2.564352 1.573180 0.000000 15 C 5.857770 3.936767 2.566843 1.540600 0.000000 16 C 5.448820 2.972857 2.529555 1.507682 2.492853 17 C 7.217800 4.777607 4.830279 3.932120 4.708822 18 C 6.648062 4.362392 4.279853 3.685028 4.376870 19 C 10.277039 8.919883 8.930981 8.938880 9.294097 20 C 7.331318 5.325406 5.284882 4.945179 5.505603 21 C 8.335513 6.374497 6.536216 6.164923 6.803207 22 C 9.194686 7.446647 7.599297 7.362129 7.917324 23 C 9.167542 7.630808 7.630071 7.559546 7.963478 24 C 8.259799 6.776838 6.589009 6.605218 6.891863 25 C 7.298226 5.582451 5.334376 5.241677 5.581095 26 C 3.241336 2.519112 1.528214 2.548496 3.021318 27 C 3.592543 3.579762 2.542348 3.645846 3.700166 28 C 4.245303 4.715154 3.818033 4.797132 4.710805 29 C 4.587826 5.072174 4.360235 5.148965 5.158919 30 C 4.311892 4.386765 3.855374 4.439278 4.694654 31 C 3.648423 3.108956 2.564299 3.133070 3.654392 32 H 3.135966 4.463352 5.197391 6.620444 7.586693 33 H 1.080765 2.873446 3.533390 4.856880 5.869874 34 H 4.261116 2.626847 1.934608 2.543417 3.137964 35 H 4.937639 2.773583 2.175035 1.092673 2.162329 36 H 8.141520 5.734773 5.889167 4.969963 5.711126 37 H 8.604323 6.537813 6.833410 6.335261 7.085448 38 H 10.041686 8.311385 8.563608 8.295997 8.898914 39 H 8.484758 7.227499 6.924738 7.077191 7.228750 40 H 6.732543 5.090797 4.611371 4.611120 4.802922 41 H 3.856541 3.821652 2.738231 3.893502 3.849481 42 H 5.413237 6.117026 5.443439 6.201743 6.128676 43 H 4.984858 5.063025 4.700005 5.107393 5.406980 44 H 2.767918 1.091124 2.192248 2.837860 4.257590 45 H 3.325633 1.090237 2.185613 2.753199 4.193362 46 H 5.996936 4.216448 2.774483 2.168132 1.091674 47 H 6.827331 4.737667 3.522134 2.180232 1.093276 48 H 5.831552 4.259447 2.827456 2.177598 1.092649 16 17 18 19 20 16 C 0.000000 17 C 2.446426 0.000000 18 C 2.239278 1.373337 0.000000 19 C 7.758967 6.635042 5.716824 0.000000 20 C 3.605436 2.543359 1.472398 4.244543 0.000000 21 C 4.739393 3.042071 2.509605 3.728199 1.405615 22 C 5.995607 4.422776 3.783523 2.459357 2.430254 23 C 6.342975 5.226981 4.283923 1.432920 2.811627 24 C 5.549851 4.957244 3.771822 2.460933 2.429748 25 C 4.163310 3.773617 2.491625 3.730632 1.405224 26 C 3.876205 6.263351 5.776044 10.311654 6.779710 27 C 4.903614 7.279125 6.600960 10.575365 7.415876 28 C 6.160292 8.572539 7.957190 11.920820 8.801590 29 C 6.600921 9.015124 8.588143 12.955521 9.583099 30 C 5.881080 8.222838 7.977943 12.750699 9.107302 31 C 4.529854 6.852996 6.613859 11.495051 7.765688 32 H 6.748457 7.915743 6.997329 8.718552 7.046166 33 H 5.728237 7.641432 7.202955 11.202355 8.036034 34 H 2.513390 4.260389 3.235740 7.106037 3.817616 35 H 2.123484 4.279234 4.344663 9.821334 5.712827 36 H 3.505946 1.079792 2.212325 6.627788 2.942492 37 H 4.849786 2.754387 2.735082 4.593138 2.164003 38 H 6.886394 5.087870 4.658382 2.677271 3.413809 39 H 6.188598 5.896009 4.641152 2.680487 3.412940 40 H 3.777358 4.040685 2.689329 4.604589 2.152866 41 H 4.935840 7.197753 6.344042 9.831616 6.973301 42 H 7.667182 10.083740 9.667068 13.976905 10.656400 43 H 6.514956 8.766083 8.664212 13.630120 9.868472 44 H 3.386818 5.126489 4.983660 9.832386 6.087963 45 H 2.560871 3.911169 3.503294 8.069885 4.428056 46 H 2.772626 4.832738 4.217982 8.603028 5.111530 47 H 2.706859 4.529649 4.431755 9.474050 5.616433 48 H 3.444943 5.740000 5.429847 10.268008 6.549893 21 22 23 24 25 21 C 0.000000 22 C 1.387843 0.000000 23 C 2.418453 1.405419 0.000000 24 C 2.791963 2.428369 1.404353 0.000000 25 C 2.418041 2.793543 2.419362 1.388905 0.000000 26 C 8.054113 9.093900 9.049872 7.936544 6.726759 27 C 8.747609 9.654700 9.412390 8.187633 7.103853 28 C 10.134048 11.043189 10.780756 9.537614 8.476671 29 C 10.877276 11.886334 11.752657 10.566122 9.423766 30 C 10.336159 11.444568 11.473427 10.381079 9.150415 31 C 8.972373 10.103512 10.189971 9.146354 7.884330 32 H 7.833399 8.251700 7.940089 7.152725 6.674589 33 H 9.070636 10.014857 10.043149 9.115905 8.073509 34 H 5.148636 6.027436 5.858765 4.727818 3.549274 35 H 6.822464 8.091665 8.418757 7.551171 6.174326 36 H 2.940001 4.265109 5.291618 5.297612 4.297373 37 H 1.084982 2.135885 3.396056 3.876655 3.406043 38 H 2.150642 1.084559 2.158680 3.409941 3.878061 39 H 3.876521 3.410236 2.157869 1.084572 2.150707 40 H 3.398970 3.877049 3.402053 2.146266 1.083522 41 H 8.323206 9.115349 8.740103 7.462582 6.480926 42 H 11.956262 12.954657 12.793617 11.587997 10.467188 43 H 11.048904 12.209886 12.324098 11.279736 10.016388 44 H 7.055925 8.206749 8.514834 7.731082 6.500215 45 H 5.378549 6.471267 6.761074 6.029979 4.842648 46 H 6.473669 7.459024 7.335594 6.169404 4.939160 47 H 6.823175 7.977895 8.128731 7.151771 5.838590 48 H 7.862351 8.963180 8.960137 7.837501 6.555234 26 27 28 29 30 26 C 0.000000 27 C 1.398002 0.000000 28 C 2.413116 1.389584 0.000000 29 C 2.832459 2.435898 1.389670 0.000000 30 C 2.450535 2.795527 2.389646 1.394593 0.000000 31 C 1.398305 2.385160 2.727736 2.398764 1.387518 32 H 5.614310 5.560181 6.380655 7.170989 7.213654 33 H 3.043080 3.473442 3.856140 3.891415 3.500585 34 H 3.210536 3.628370 5.017536 5.901093 5.656628 35 H 2.760875 4.045573 5.002478 5.055090 4.096669 36 H 7.316327 8.353723 9.641705 10.052928 9.215629 37 H 8.357989 9.190369 10.560578 11.188641 10.523878 38 H 10.072225 10.677362 12.066315 12.878856 12.391242 39 H 8.157289 8.224323 9.524072 10.647136 10.603576 40 H 5.907025 6.169848 7.523551 8.521684 8.340042 41 H 2.150449 1.081449 2.148977 3.409427 3.876809 42 H 3.915779 3.409221 2.147432 1.083647 2.170203 43 H 3.415507 3.878813 3.388972 2.170863 1.083973 44 H 2.733440 3.973406 4.902695 4.954466 4.024334 45 H 3.466010 4.491170 5.710688 6.128766 5.424071 46 H 3.342957 3.695147 4.800267 5.512736 5.283726 47 H 4.029727 4.760373 5.691222 6.022713 5.463399 48 H 2.683981 3.213246 3.975240 4.304847 3.920124 31 32 33 34 35 31 C 0.000000 32 H 6.485992 0.000000 33 H 3.047157 4.167451 0.000000 34 H 4.450373 4.855676 4.844159 0.000000 35 H 2.821637 7.141479 4.805189 3.539023 0.000000 36 H 7.849148 8.719179 8.573884 5.297103 5.226359 37 H 9.140328 8.323738 9.276047 5.688082 6.840715 38 H 11.036405 9.018271 10.866979 7.053037 8.963911 39 H 9.443215 7.170779 9.364100 4.998828 8.085122 40 H 7.129772 6.297168 7.466278 2.753351 5.626157 41 H 3.373408 5.185076 4.018712 3.191377 4.534401 42 H 3.394549 7.944329 4.653853 6.953867 6.063841 43 H 2.135922 8.015207 4.051615 6.574127 4.562700 44 H 2.791839 5.177559 2.741752 3.623985 2.605605 45 H 4.101743 4.599672 3.821443 2.525899 3.063156 46 H 4.282100 7.317084 6.162837 2.698141 3.063316 47 H 4.465162 8.551745 6.812277 3.958469 2.528170 48 H 3.114540 7.832061 5.679019 3.790964 2.480900 36 37 38 39 40 36 H 0.000000 37 H 2.320193 0.000000 38 H 4.727867 2.462121 0.000000 39 H 6.311836 4.961162 4.304304 0.000000 40 H 4.766539 4.301727 4.961575 2.477381 0.000000 41 H 8.273433 8.877135 10.160086 7.395298 5.501019 42 H 11.117534 12.272208 13.951565 11.629032 9.546189 43 H 9.708703 11.151705 13.124041 11.556389 9.249767 44 H 6.017271 7.076357 9.016708 8.240768 6.056333 45 H 4.816646 5.495191 7.295894 6.594912 4.525294 46 H 5.846370 6.912943 8.486362 6.391115 4.054835 47 H 5.425711 7.015123 8.911153 7.564429 5.173348 48 H 6.740529 8.147028 9.955400 8.097636 5.711910 41 42 43 44 45 41 H 0.000000 42 H 4.290665 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.462228 5.951355 4.498670 0.000000 45 H 4.572168 7.184348 6.067625 1.775071 0.000000 46 H 3.533268 6.475515 6.117962 4.772241 4.395153 47 H 4.927803 6.944719 6.044648 4.952826 4.849566 48 H 3.563749 5.208283 4.622270 4.450549 4.753272 46 47 48 46 H 0.000000 47 H 1.778628 0.000000 48 H 1.773141 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319403 0.0727061 0.0650470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9874859882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9288552051 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000516 -0.000242 0.000370 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157189 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000842 -0.000011756 0.000009877 2 9 -0.000000676 -0.000000046 0.000002046 3 9 -0.000002060 0.000001259 0.000002502 4 8 -0.000001309 0.000003623 0.000024836 5 7 -0.000014156 0.000017541 -0.000001236 6 7 0.000007127 -0.000012492 -0.000009524 7 7 -0.000003142 -0.000002073 -0.000000870 8 7 0.000000685 -0.000012234 -0.000005028 9 7 -0.015868508 0.009271997 -0.014472893 10 6 0.000000695 -0.000000803 0.000000782 11 6 -0.000002096 0.000007184 0.000002043 12 6 0.000003426 -0.000000448 -0.000006452 13 6 0.000005530 -0.000011218 0.000001626 14 6 -0.000009417 0.000003500 -0.000008865 15 6 -0.000003316 -0.000001601 -0.000000443 16 6 0.000009623 0.000004407 0.000002652 17 6 -0.000012638 0.000009194 0.000003834 18 6 0.000021512 -0.000007624 0.000002917 19 6 0.015523313 -0.009070258 0.014159867 20 6 -0.000044074 0.000025462 -0.000040677 21 6 0.000029566 -0.000037514 0.000072309 22 6 -0.000235807 0.000098208 0.000091366 23 6 0.000446399 -0.000261856 0.000410293 24 6 0.000043009 0.000016321 -0.000268769 25 6 0.000076782 -0.000020892 0.000025922 26 6 0.000017159 0.000005574 0.000002141 27 6 -0.000002389 -0.000006594 -0.000001709 28 6 0.000003283 -0.000000671 -0.000001708 29 6 0.000000794 0.000002126 0.000001069 30 6 -0.000000742 -0.000002510 -0.000001196 31 6 0.000001655 0.000000267 -0.000000586 32 1 -0.000000808 0.000000814 0.000000768 33 1 -0.000001608 0.000003041 0.000002344 34 1 -0.000003671 -0.000008163 -0.000011365 35 1 0.000005340 0.000006738 -0.000002727 36 1 -0.000000914 0.000005407 0.000002806 37 1 0.000003956 -0.000007093 0.000006032 38 1 0.000004043 -0.000000709 -0.000010447 39 1 -0.000008629 0.000003391 0.000006597 40 1 0.000006332 -0.000004445 0.000003272 41 1 0.000001488 0.000001918 0.000000288 42 1 -0.000000411 -0.000001449 -0.000000451 43 1 0.000000525 0.000000213 0.000000034 44 1 -0.000011628 -0.000013521 0.000001272 45 1 0.000015017 0.000008469 0.000005402 46 1 0.000003653 0.000003214 -0.000004710 47 1 0.000003646 -0.000004261 0.000003437 48 1 -0.000005719 0.000000361 0.000001322 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868508 RMS 0.002727938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393170 RMS 0.001451274 Search for a local minimum. Step number 203 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311995 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 0.00001 0.00000 0.00002 0.00002 3.31653 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58096 0.00000 0.00000 0.00000 0.00000 2.58096 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84283 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55919 0.00000 0.00000 0.00000 0.00000 2.55919 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50379 R11 2.57879 0.00000 0.00000 0.00000 0.00000 2.57879 R12 2.49802 -0.00000 0.00000 -0.00000 -0.00000 2.49801 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61739 -0.00000 0.00000 -0.00000 -0.00000 2.61739 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94980 0.00000 0.00000 0.00000 0.00000 2.94980 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91131 0.00000 0.00000 0.00000 0.00000 2.91131 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78243 -0.00003 0.00000 -0.00007 -0.00007 2.78236 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65623 0.00007 0.00000 0.00015 0.00015 2.65637 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86817 0.00000 0.00000 0.00001 0.00001 1.86818 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91206 A4 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A5 2.26493 0.00000 0.00000 0.00000 0.00000 2.26493 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78653 A8 1.96725 -0.00001 0.00000 -0.00001 -0.00001 1.96723 A9 2.01419 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95472 0.00000 0.00000 0.00000 0.00000 1.95472 A16 1.90932 -0.00000 0.00000 -0.00000 -0.00000 1.90932 A17 1.85679 -0.00000 0.00000 -0.00000 -0.00000 1.85679 A18 1.92415 -0.00000 0.00000 -0.00000 -0.00000 1.92415 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.90113 0.00000 0.00000 0.00000 0.00000 1.90113 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92498 0.00000 0.00000 0.00001 0.00001 1.92499 A23 1.86771 0.00000 0.00000 0.00000 0.00000 1.86772 A24 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A25 1.90698 0.00000 0.00000 0.00000 0.00000 1.90698 A26 1.92872 -0.00000 0.00000 -0.00001 -0.00001 1.92871 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92620 0.00000 0.00000 0.00001 0.00001 1.92621 A29 1.88482 -0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91504 -0.00000 0.00000 -0.00001 -0.00001 1.91503 A31 1.90624 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89262 -0.00000 0.00000 -0.00000 -0.00000 1.89262 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98101 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16305 A42 1.93160 -0.00001 0.00000 -0.00002 -0.00002 1.93158 A43 2.11021 0.00000 0.00000 0.00000 0.00000 2.11022 A44 2.24107 0.00001 0.00000 0.00001 0.00001 2.24108 A45 1.98853 0.00001 0.00000 0.00002 0.00002 1.98855 A46 2.08397 -0.00000 0.00000 -0.00001 -0.00001 2.08396 A47 2.21064 -0.00001 0.00000 -0.00001 -0.00001 2.21063 A48 2.11821 -0.00002 0.00000 -0.00004 -0.00004 2.11817 A49 2.09343 -0.00002 0.00000 -0.00005 -0.00005 2.09338 A50 2.07154 0.00004 0.00000 0.00009 0.00009 2.07163 A51 2.11030 0.00001 0.00000 0.00003 0.00003 2.11033 A52 2.09625 0.00000 0.00000 0.00000 0.00000 2.09626 A53 2.07644 -0.00002 0.00000 -0.00003 -0.00003 2.07640 A54 2.09354 -0.00004 0.00000 -0.00009 -0.00009 2.09345 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 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0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05064 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14454 0.00000 0.00000 0.00001 0.00001 3.14455 D1 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D2 3.13290 -0.00000 0.00000 -0.00001 -0.00001 3.13289 D3 0.00753 -0.00000 0.00000 -0.00000 -0.00000 0.00753 D4 -3.10952 -0.00000 0.00000 -0.00001 -0.00001 -3.10953 D5 1.16463 0.00001 0.00000 0.00002 0.00002 1.16465 D6 -0.95095 0.00001 0.00000 0.00001 0.00001 -0.95093 D7 -3.04967 0.00001 0.00000 0.00002 0.00002 -3.04966 D8 0.01098 0.00000 0.00000 0.00000 0.00000 0.01098 D9 3.06151 -0.00000 0.00000 -0.00001 -0.00001 3.06150 D10 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0.00000 0.00000 0.01296 D29 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 D30 0.90279 0.00001 0.00000 0.00003 0.00003 0.90282 D31 3.02343 0.00002 0.00000 0.00003 0.00003 3.02346 D32 -1.14174 0.00001 0.00000 0.00003 0.00003 -1.14171 D33 3.03307 0.00001 0.00000 0.00003 0.00003 3.03310 D34 -1.12947 0.00002 0.00000 0.00003 0.00003 -1.12944 D35 0.98855 0.00001 0.00000 0.00003 0.00003 0.98857 D36 -1.15570 0.00001 0.00000 0.00003 0.00003 -1.15567 D37 0.96494 0.00002 0.00000 0.00003 0.00003 0.96498 D38 3.08296 0.00001 0.00000 0.00003 0.00003 3.08299 D39 -1.01847 -0.00000 0.00000 -0.00000 -0.00000 -1.01847 D40 1.10913 -0.00000 0.00000 -0.00000 -0.00000 1.10913 D41 -3.10798 -0.00000 0.00000 -0.00000 -0.00000 -3.10798 D42 -3.13511 -0.00000 0.00000 -0.00000 -0.00000 -3.13511 D43 -1.00752 -0.00000 0.00000 -0.00000 -0.00000 -1.00752 D44 1.05856 -0.00000 0.00000 -0.00000 -0.00000 1.05855 D45 1.04316 -0.00000 0.00000 -0.00000 -0.00000 1.04315 D46 -3.11243 -0.00000 0.00000 -0.00000 -0.00000 -3.11243 D47 -1.04636 -0.00000 0.00000 -0.00000 -0.00000 -1.04636 D48 -0.03488 0.00000 0.00000 0.00001 0.00001 -0.03488 D49 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D50 2.04136 0.00000 0.00000 0.00001 0.00001 2.04136 D51 -1.06399 0.00000 0.00000 0.00000 0.00000 -1.06399 D52 -2.13122 0.00000 0.00000 0.00000 0.00000 -2.13121 D53 1.04662 -0.00000 0.00000 -0.00000 -0.00000 1.04662 D54 0.99834 -0.00000 0.00000 -0.00001 -0.00001 0.99833 D55 3.09728 -0.00000 0.00000 -0.00000 -0.00000 3.09727 D56 -1.08903 -0.00000 0.00000 -0.00000 -0.00000 -1.08903 D57 -1.13575 -0.00001 0.00000 -0.00001 -0.00001 -1.13577 D58 0.96319 -0.00001 0.00000 -0.00001 -0.00001 0.96318 D59 3.06007 -0.00001 0.00000 -0.00001 -0.00001 3.06005 D60 3.07504 -0.00000 0.00000 -0.00001 -0.00001 3.07503 D61 -1.10921 -0.00000 0.00000 -0.00001 -0.00001 -1.10922 D62 0.98767 -0.00000 0.00000 -0.00001 -0.00001 0.98766 D63 2.35456 0.00000 0.00000 0.00001 0.00001 2.35457 D64 -0.79616 0.00000 0.00000 0.00000 0.00000 -0.79616 D65 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-3.10831 D102 0.02095 -0.00000 0.00000 -0.00001 -0.00001 0.02094 D103 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D104 3.12814 -0.00000 0.00000 -0.00000 -0.00000 3.12814 D105 -0.02611 0.00000 0.00000 0.00001 0.00001 -0.02610 D106 3.10572 0.00000 0.00000 0.00001 0.00001 3.10572 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00236 -0.00000 0.00000 -0.00000 -0.00000 0.00236 D111 0.01287 0.00000 0.00000 0.00000 0.00000 0.01287 D112 -3.12682 -0.00000 0.00000 -0.00000 -0.00000 -3.12682 D113 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D114 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D115 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D116 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D119 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D120 0.00168 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D121 3.13357 0.00000 0.00000 0.00000 0.00000 3.13357 D122 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D123 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032675 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.636209D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012206 7.923149 6.659548 2 9 0 -2.050240 10.792438 2.835413 3 9 0 2.376091 9.527824 -0.064932 4 8 0 1.080841 8.396712 4.427978 5 7 0 1.117099 11.147129 5.106449 6 7 0 2.113023 10.852909 5.985978 7 7 0 2.784203 12.456209 4.520364 8 7 0 -0.511790 7.354731 6.482134 9 7 0 3.779792 4.328715 12.021178 10 6 0 3.082181 11.666101 5.592358 11 6 0 1.543818 12.095845 4.239335 12 6 0 -0.120123 10.396060 5.122000 13 6 0 -0.069596 9.166173 4.162084 14 6 0 -1.364897 8.292569 4.346256 15 6 0 -1.340128 7.063902 3.417162 16 6 0 -1.495718 7.843973 5.779697 17 6 0 -2.217671 7.247655 8.039834 18 6 0 -0.890944 7.016538 7.770647 19 6 0 3.001576 4.783446 11.311375 20 6 0 0.108025 6.452463 8.693542 21 6 0 -0.129592 6.386231 10.077421 22 6 0 0.812325 5.838914 10.937143 23 6 0 2.026879 5.348600 10.426966 24 6 0 2.278855 5.419838 9.047010 25 6 0 1.328281 5.965976 8.194377 26 6 0 0.044427 9.657047 2.719352 27 6 0 1.171717 9.351370 1.951113 28 6 0 1.279159 9.838003 0.653967 29 6 0 0.299090 10.633519 0.072759 30 6 0 -0.830429 10.946900 0.828317 31 6 0 -0.934739 10.457050 2.122292 32 1 0 4.036278 11.695823 6.099958 33 1 0 0.924381 12.479346 3.441038 34 1 0 0.969053 8.013681 5.317798 35 1 0 -2.228984 8.913688 4.098265 36 1 0 -2.763888 7.040323 8.947918 37 1 0 -1.050588 6.783481 10.491109 38 1 0 0.621601 5.795067 12.003887 39 1 0 3.217017 5.045036 8.652492 40 1 0 1.521215 6.015214 7.129310 41 1 0 1.961619 8.746082 2.374448 42 1 0 0.425045 10.994417 -0.941233 43 1 0 -1.629536 11.562952 0.432204 44 1 0 -0.946856 11.053963 4.849552 45 1 0 -0.261348 10.057225 6.148580 46 1 0 -0.443364 6.472596 3.611901 47 1 0 -2.221432 6.438573 3.583056 48 1 0 -1.328885 7.377556 2.370561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876701 0.000000 3 F 8.765122 5.440924 0.000000 4 O 4.685851 4.251993 4.810751 0.000000 5 N 5.464186 3.913496 5.563308 2.833096 0.000000 6 N 5.941815 5.221348 6.199884 3.086368 1.360883 7 N 7.663100 5.383218 5.455909 4.403350 2.199187 8 N 2.570341 5.242446 7.478386 2.800313 4.350640 9 N 9.370073 12.654931 13.231597 9.027160 10.069468 10 C 7.231192 5.891161 6.088983 4.006251 2.089734 11 C 6.635222 4.072728 5.080761 3.732763 1.354266 12 C 4.104081 3.018435 5.821442 2.433387 1.447434 13 C 4.054798 2.885783 4.896921 1.409353 2.494846 14 C 2.863812 3.000281 5.914340 2.449318 3.858330 15 C 3.747962 3.839880 5.657400 2.942656 5.056125 16 C 1.755034 4.203540 7.210128 2.961642 4.265080 17 C 1.729962 6.299169 9.591092 5.024541 5.910273 18 C 2.560515 6.321228 8.853043 4.119011 5.309611 19 C 8.225741 11.552956 12.341828 8.007875 9.085639 20 C 4.004484 7.603366 9.555775 4.787641 5.993776 21 C 4.727942 8.691964 10.909417 6.117466 6.995066 22 C 6.104825 9.918151 11.708931 6.998832 7.890946 23 C 6.798097 10.192642 11.299017 6.795133 7.922029 24 C 6.321540 9.283848 9.995624 5.624275 7.048373 25 C 5.002605 7.964147 9.055432 4.489483 6.035250 26 C 5.279636 2.385417 3.633950 2.362626 3.011512 27 C 6.458667 3.638636 2.355014 2.656029 3.630961 28 C 7.625581 4.093232 1.347697 4.044726 4.643778 29 C 7.854717 3.629995 2.357001 4.958062 5.125521 30 C 6.921451 2.353769 3.618486 4.807700 4.704825 31 C 5.596715 1.365785 4.075415 3.691036 3.686658 32 H 8.014196 6.965562 6.742574 4.734370 3.132049 33 H 6.827478 3.472867 4.807366 4.203145 2.141387 34 H 4.202251 4.795816 5.765949 0.975186 3.144055 35 H 2.855657 2.270781 6.238276 3.366143 4.147405 36 H 2.465295 7.207661 10.669513 6.087002 6.832628 37 H 4.452825 8.699467 11.432565 6.626240 7.261877 38 H 6.804061 10.778375 12.754140 8.023331 8.744412 39 H 7.145529 9.727027 9.838497 5.800301 7.363397 40 H 4.940931 7.349470 8.051482 3.628037 5.530988 41 H 6.616512 4.527149 2.594896 2.261595 3.733908 42 H 8.889277 4.520053 2.593333 6.000547 6.089065 43 H 7.344369 2.558534 4.520392 5.773858 5.437415 44 H 4.164583 2.311408 6.125621 3.369015 2.081967 45 H 3.518891 3.836372 6.770825 2.742124 2.043047 46 H 4.241604 4.673973 5.550031 2.586775 5.149755 47 H 3.506293 4.420907 6.632383 3.931057 5.969674 48 H 4.639683 3.521060 4.927689 3.328427 5.260950 6 7 8 9 10 6 N 0.000000 7 N 2.273560 0.000000 8 N 4.401484 6.382569 0.000000 9 N 9.042503 11.104484 7.632526 0.000000 10 C 1.324947 1.364636 5.682979 9.780267 0.000000 11 C 2.218027 1.321891 5.633279 11.219847 2.093302 12 C 2.437644 3.611273 3.354556 9.981015 3.476923 13 C 3.306886 4.369997 2.976490 9.999207 4.269546 14 C 4.619519 5.880582 2.483809 10.054073 5.719265 15 C 5.734077 6.877801 3.188225 10.379014 6.743036 16 C 4.703111 6.416881 1.304182 8.896299 5.966650 17 C 5.997590 8.033333 2.312558 7.767938 7.321286 18 C 5.189085 7.325371 1.385063 6.863467 6.492234 19 C 8.123286 10.248726 6.502063 1.147266 8.949000 20 C 5.542098 7.786033 2.467506 5.391228 6.756106 21 C 6.459136 8.730161 3.743014 4.826474 7.635988 22 C 7.165612 9.426131 4.888567 3.501670 8.226487 23 C 7.072992 9.272518 5.102068 2.579609 8.024832 24 C 6.238243 8.381910 4.255597 3.505572 7.183018 25 C 5.419867 7.598763 2.871633 4.830625 6.506773 26 C 4.047224 4.311070 4.446186 11.352006 4.638794 27 C 4.406905 4.340644 5.229810 11.551420 4.718741 28 C 5.491421 4.906037 6.583439 12.877069 5.566016 29 C 6.189074 5.411024 7.244865 13.951006 6.267200 30 C 5.939210 5.382825 6.706032 13.796183 6.206598 31 C 4.936966 4.855711 5.367634 12.560702 5.444154 32 H 2.102951 2.154296 6.298894 9.455206 1.081130 33 H 3.245749 2.150447 6.129644 12.173946 3.153672 34 H 3.133105 4.864846 1.995693 8.149512 4.228577 35 H 5.116353 6.153021 3.325949 10.949883 6.165758 36 H 6.862446 8.928403 3.354235 7.721237 8.175215 37 H 6.845793 9.084892 4.085158 5.630236 8.057141 38 H 8.001333 10.249428 5.848665 3.482048 9.034999 39 H 6.485406 8.496311 4.893787 3.489681 7.295280 40 H 5.006070 7.063155 2.519177 5.645868 6.060641 41 H 4.183872 4.364246 4.992664 10.764677 4.487439 42 H 7.131307 6.126297 8.320537 14.956938 7.085149 43 H 6.734636 6.082110 7.453867 14.693514 6.988427 44 H 3.270282 3.999433 4.066807 10.908821 4.142417 45 H 2.509420 4.204948 2.734494 9.145165 3.751939 46 H 5.599866 6.859018 3.003511 9.651280 6.582110 47 H 6.636858 7.883329 3.488104 10.567312 7.713148 48 H 6.082437 6.879816 4.192040 11.337038 6.944717 11 12 13 14 15 11 C 0.000000 12 C 2.537137 0.000000 13 C 3.345452 1.560966 0.000000 14 C 4.789254 2.564354 1.573184 0.000000 15 C 5.857778 3.936771 2.566847 1.540601 0.000000 16 C 5.448844 2.972872 2.529567 1.507682 2.492848 17 C 7.217862 4.777647 4.830309 3.932123 4.708816 18 C 6.648126 4.362415 4.279868 3.685016 4.376854 19 C 10.276672 8.919350 8.930441 8.938284 9.293518 20 C 7.331386 5.325403 5.284873 4.945138 5.505560 21 C 8.335660 6.374559 6.536275 6.164930 6.803212 22 C 9.194830 7.446672 7.599333 7.362100 7.917308 23 C 9.167630 7.630802 7.630061 7.559506 7.963439 24 C 8.259726 6.776694 6.588836 6.605044 6.891675 25 C 7.298225 5.582384 5.334295 5.241591 5.581006 26 C 3.241336 2.519114 1.528213 2.548492 3.021313 27 C 3.592571 3.579770 2.542350 3.645843 3.700158 28 C 4.245323 4.715161 3.818033 4.797123 4.710790 29 C 4.587821 5.072176 4.360231 5.148949 5.158899 30 C 4.311864 4.386762 3.855368 4.439259 4.694634 31 C 3.648393 3.108950 2.564291 3.133054 3.654378 32 H 3.135967 4.463346 5.197373 6.620445 7.586688 33 H 1.080765 2.873448 3.533414 4.856883 5.869890 34 H 4.261161 2.626855 1.934607 2.543421 3.137963 35 H 4.937617 2.773582 2.175035 1.092674 2.162331 36 H 8.141583 5.734815 5.889198 4.969969 5.711122 37 H 8.604465 6.537876 6.833457 6.335248 7.085422 38 H 10.041840 8.311417 8.563643 8.295963 8.898886 39 H 8.484660 7.227332 6.924548 7.077011 7.228560 40 H 6.732499 5.090687 4.611253 4.611006 4.802819 41 H 3.856589 3.821664 2.738239 3.893508 3.849482 42 H 5.413232 6.117028 5.443435 6.201726 6.128652 43 H 4.984817 5.063019 4.699997 5.107371 5.406957 44 H 2.767912 1.091124 2.192247 2.837844 4.257580 45 H 3.325628 1.090238 2.185614 2.753217 4.193375 46 H 5.996957 4.216450 2.774484 2.168133 1.091674 47 H 6.827337 4.737673 3.522140 2.180235 1.093277 48 H 5.831551 4.259447 2.827457 2.177594 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446433 0.000000 18 C 2.239260 1.373347 0.000000 19 C 7.758347 6.634444 5.716220 0.000000 20 C 3.605383 2.543329 1.472363 4.243973 0.000000 21 C 4.739382 3.042019 2.509611 3.727705 1.405692 22 C 5.995546 4.422649 3.783466 2.459041 2.430273 23 C 6.342924 5.226950 4.283893 1.432346 2.811632 24 C 5.549700 4.957223 3.771761 2.460624 2.429765 25 C 4.163235 3.773640 2.491623 3.730144 1.405298 26 C 3.876209 6.263369 5.776053 10.311139 6.779702 27 C 4.903622 7.279154 6.600983 10.574915 7.415891 28 C 6.160292 8.572558 7.957207 11.920387 8.801602 29 C 6.600912 9.015124 8.588144 12.955049 9.583092 30 C 5.881065 8.222824 7.977930 12.750175 9.107274 31 C 4.529843 6.852987 6.613846 11.494504 7.765655 32 H 6.748503 7.915882 6.997458 8.718397 7.046324 33 H 5.728253 7.641466 7.202999 11.201957 8.036078 34 H 2.513413 4.260456 3.235792 7.105529 3.817646 35 H 2.123484 4.279225 4.344643 9.820725 5.712777 36 H 3.505957 1.079794 2.212341 6.627217 2.942477 37 H 4.849762 2.754322 2.735090 4.592712 2.164071 38 H 6.886334 5.087748 4.658336 2.677169 3.413841 39 H 6.188447 5.895991 4.641101 2.680392 3.412971 40 H 3.777261 4.040697 2.689326 4.604172 2.152932 41 H 4.935858 7.197801 6.344084 9.831208 6.973338 42 H 7.667171 10.083736 9.667067 13.976447 10.656394 43 H 6.514936 8.766056 8.664188 13.629574 9.868431 44 H 3.386805 5.126485 4.983645 9.831819 6.087925 45 H 2.560904 3.911231 3.503323 8.069317 4.428045 46 H 2.772627 4.832750 4.217982 8.602485 5.111507 47 H 2.706850 4.529625 4.431722 9.473446 5.616371 48 H 3.444937 5.739990 5.429831 10.267447 6.549855 21 22 23 24 25 21 C 0.000000 22 C 1.387763 0.000000 23 C 2.418518 1.405642 0.000000 24 C 2.792182 2.428773 1.404580 0.000000 25 C 2.418236 2.793765 2.419431 1.388828 0.000000 26 C 8.054173 9.093948 9.049870 7.936364 6.726677 27 C 8.747704 9.654804 9.412415 8.187457 7.103783 28 C 10.134140 11.043295 10.780786 9.537439 8.476602 29 C 10.877338 11.886400 11.752669 10.565942 9.423687 30 C 10.336189 11.444585 11.473415 10.380895 9.150326 31 C 8.972397 10.103515 10.189949 9.146169 7.884239 32 H 7.833674 8.252007 7.940273 7.152736 6.674652 33 H 9.070749 10.014963 10.043218 9.115820 8.073497 34 H 5.148750 6.027538 5.858776 4.727645 3.549204 35 H 6.822448 8.091604 8.418711 7.551006 6.174243 36 H 2.939920 4.264939 5.291594 5.297646 4.297429 37 H 1.084978 2.135789 3.396144 3.876872 3.406217 38 H 2.150590 1.084546 2.158893 3.410338 3.878269 39 H 3.876728 3.410633 2.158087 1.084559 2.150657 40 H 3.399144 3.877267 3.402148 2.146175 1.083520 41 H 8.323331 9.115495 8.740148 7.462414 6.480869 42 H 11.956325 12.954729 12.793634 11.587818 10.467110 43 H 11.048913 12.209875 12.324075 11.279551 10.016294 44 H 7.055937 8.206718 8.514800 7.730927 6.500131 45 H 5.378601 6.471264 6.761045 6.029833 4.842574 46 H 6.473705 7.459053 7.335569 6.169213 4.939076 47 H 6.823145 7.977836 8.128671 7.151587 5.838500 48 H 7.862361 8.963176 8.960105 7.837310 6.555145 26 27 28 29 30 26 C 0.000000 27 C 1.398003 0.000000 28 C 2.413115 1.389584 0.000000 29 C 2.832456 2.435898 1.389670 0.000000 30 C 2.450533 2.795529 2.389647 1.394593 0.000000 31 C 1.398303 2.385160 2.727736 2.398763 1.387518 32 H 5.614265 5.560133 6.380597 7.170927 7.213593 33 H 3.043110 3.473512 3.856206 3.891448 3.500580 34 H 3.210530 3.628367 5.017532 5.901087 5.656620 35 H 2.760866 4.045565 5.002461 5.055065 4.096641 36 H 7.316346 8.353754 9.641725 10.052927 9.215613 37 H 8.358029 9.190442 10.560643 11.188675 10.523882 38 H 10.072269 10.677461 12.066416 12.878915 12.391253 39 H 8.157091 8.224126 9.523877 10.646937 10.603375 40 H 5.906909 6.169749 7.523455 8.521575 8.339921 41 H 2.150451 1.081449 2.148976 3.409428 3.876810 42 H 3.915776 3.409221 2.147432 1.083646 2.170202 43 H 3.415505 3.878815 3.388973 2.170863 1.083973 44 H 2.733454 3.973427 4.902717 4.954484 4.024345 45 H 3.466013 4.491172 5.710691 6.128769 5.424074 46 H 3.342950 3.695137 4.800252 5.512717 5.283707 47 H 4.029724 4.760366 5.691205 6.022690 5.463377 48 H 2.683974 3.213236 3.975221 4.304822 3.920101 31 32 33 34 35 31 C 0.000000 32 H 6.485939 0.000000 33 H 3.047146 4.167453 0.000000 34 H 4.450363 4.855699 4.844211 0.000000 35 H 2.821614 7.141468 4.805161 3.539027 0.000000 36 H 7.849139 8.719336 8.573916 5.297174 5.226352 37 H 9.140330 8.324033 9.276146 5.688189 6.840677 38 H 11.036403 9.018610 10.867090 7.053138 8.963844 39 H 9.443013 7.170745 9.363995 4.998639 8.084949 40 H 7.129646 6.297177 7.466228 2.753240 5.626045 41 H 3.373409 5.185037 4.018798 3.191379 4.534401 42 H 3.394548 7.944265 4.653885 6.953861 6.063813 43 H 2.135921 8.015144 4.051586 6.574117 4.562668 44 H 2.791845 5.177560 2.741743 3.623986 2.605583 45 H 4.101745 4.599669 3.821440 2.525897 3.063179 46 H 4.282086 7.317084 6.162870 2.698138 3.063319 47 H 4.465150 8.551748 6.812286 3.958470 2.528179 48 H 3.114525 7.832037 5.679030 3.790960 2.480895 36 37 38 39 40 36 H 0.000000 37 H 2.320088 0.000000 38 H 4.727700 2.462046 0.000000 39 H 6.311868 4.961366 4.304716 0.000000 40 H 4.766581 4.301871 4.961781 2.477312 0.000000 41 H 8.273484 8.877239 10.160227 7.395107 5.500936 42 H 11.117529 12.272241 13.951630 11.628835 9.546083 43 H 9.708672 11.151686 13.124022 11.556187 9.249641 44 H 6.017268 7.076365 9.016682 8.240594 6.056208 45 H 4.816711 5.495258 7.295904 6.594744 4.525176 46 H 5.846385 6.912949 8.486378 6.390921 4.054742 47 H 5.425689 7.015057 8.911078 7.564249 5.173253 48 H 6.740518 8.147005 9.955382 8.097440 5.711807 41 42 43 44 45 41 H 0.000000 42 H 4.290665 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462250 5.951373 4.498676 0.000000 45 H 4.572171 7.184351 6.067628 1.775072 0.000000 46 H 3.533266 6.475494 6.117942 4.772233 4.395160 47 H 4.927803 6.944691 6.044623 4.952815 4.849586 48 H 3.563747 5.208255 4.622246 4.450540 4.753282 46 47 48 46 H 0.000000 47 H 1.778628 0.000000 48 H 1.773140 1.774394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320816 0.0727582 0.0650978 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8586298361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7999848339 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000556 0.000231 -0.000351 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120192 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002423 0.000003835 -0.000022597 2 9 0.000002093 0.000001863 -0.000003072 3 9 0.000005452 -0.000000445 -0.000003255 4 8 0.000003233 0.000012849 0.000011493 5 7 -0.000007274 0.000019876 -0.000000834 6 7 0.000005674 -0.000007834 -0.000014004 7 7 0.000005123 0.000002130 -0.000000506 8 7 -0.000007325 -0.000001280 0.000000363 9 7 0.027138492 -0.015853659 0.024749605 10 6 -0.000001884 -0.000000071 -0.000001581 11 6 -0.000005517 0.000001358 0.000006488 12 6 -0.000002936 -0.000004593 -0.000004375 13 6 0.000000896 -0.000020009 0.000003959 14 6 -0.000008353 -0.000000462 -0.000005908 15 6 -0.000001626 0.000004081 -0.000003170 16 6 -0.000021866 0.000013302 0.000001051 17 6 0.000025990 -0.000002616 -0.000003638 18 6 -0.000036980 0.000006858 -0.000006925 19 6 -0.026548758 0.015511907 -0.024212384 20 6 0.000076403 -0.000038915 0.000069860 21 6 -0.000062872 0.000036490 -0.000128437 22 6 0.000403114 -0.000164775 -0.000155724 23 6 -0.000764289 0.000446005 -0.000701347 24 6 -0.000074404 -0.000029397 0.000460036 25 6 -0.000116417 0.000070563 -0.000039460 26 6 0.000020108 0.000005925 0.000005165 27 6 -0.000003763 -0.000004505 -0.000003016 28 6 -0.000004923 0.000001357 0.000003185 29 6 0.000002424 0.000001477 0.000000368 30 6 -0.000001642 -0.000002058 -0.000000787 31 6 -0.000000861 0.000000497 0.000001238 32 1 -0.000000483 0.000000872 0.000000714 33 1 -0.000001712 0.000002351 0.000002541 34 1 -0.000011805 -0.000017598 0.000003854 35 1 0.000005917 0.000005217 -0.000002947 36 1 0.000003390 0.000004171 -0.000001239 37 1 -0.000011187 0.000003032 -0.000010699 38 1 -0.000008406 0.000000585 0.000017772 39 1 0.000015239 -0.000004124 -0.000010549 40 1 -0.000011590 0.000003734 -0.000005437 41 1 0.000000586 0.000001507 0.000001820 42 1 -0.000000342 -0.000001312 -0.000000823 43 1 0.000000325 0.000000269 -0.000000140 44 1 -0.000010814 -0.000013033 0.000001755 45 1 0.000013798 0.000005688 0.000003098 46 1 0.000003597 0.000002951 -0.000003699 47 1 0.000004009 -0.000002754 0.000005204 48 1 -0.000005415 -0.000001308 -0.000003015 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138492 RMS 0.004665062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004817 RMS 0.002481826 Search for a local minimum. Step number 204 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312015 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 -0.00002 0.00000 -0.00002 -0.00002 3.31651 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58096 -0.00000 0.00000 -0.00000 -0.00000 2.58096 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55919 -0.00000 0.00000 -0.00000 -0.00000 2.55919 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50379 0.00000 0.00000 0.00000 0.00000 2.50379 R11 2.57879 -0.00000 0.00000 -0.00000 -0.00000 2.57879 R12 2.49801 0.00000 0.00000 0.00000 0.00000 2.49802 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61739 0.00000 0.00000 0.00000 0.00000 2.61739 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94980 -0.00000 0.00000 -0.00000 -0.00000 2.94980 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91131 -0.00000 0.00000 -0.00000 -0.00000 2.91131 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78236 0.00005 0.00000 0.00007 0.00007 2.78243 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65637 -0.00012 0.00000 -0.00014 -0.00014 2.65623 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86818 -0.00001 0.00000 -0.00001 -0.00001 1.86817 A3 1.91206 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10181 0.00000 0.00000 0.00001 0.00001 2.10182 A5 2.26493 -0.00000 0.00000 -0.00000 -0.00000 2.26492 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96723 0.00001 0.00000 0.00002 0.00002 1.96725 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95472 0.00000 0.00000 0.00000 0.00000 1.95472 A16 1.90932 -0.00000 0.00000 -0.00000 -0.00000 1.90931 A17 1.85679 0.00000 0.00000 0.00000 0.00000 1.85679 A18 1.92415 -0.00000 0.00000 -0.00000 -0.00000 1.92415 A19 1.91598 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.90113 0.00000 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0.00001 2.09615 A58 2.09967 0.00001 0.00000 0.00001 0.00001 2.09968 A59 2.08737 -0.00002 0.00000 -0.00002 -0.00002 2.08735 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10875 -0.00002 0.00000 -0.00003 -0.00003 2.10873 A64 2.08064 -0.00000 0.00000 -0.00000 -0.00000 2.08063 A65 2.09378 0.00002 0.00000 0.00003 0.00003 2.09381 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13486 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 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0.00000 -0.00000 -0.00000 0.00901 D84 -3.13892 -0.00000 0.00000 -0.00000 -0.00000 -3.13892 D85 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D86 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D87 -3.11402 -0.00000 0.00000 -0.00000 -0.00000 -3.11402 D88 0.01749 -0.00000 0.00000 -0.00000 -0.00000 0.01749 D89 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D90 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D91 0.00964 -0.00000 0.00000 -0.00000 -0.00000 0.00963 D92 -3.12907 -0.00000 0.00000 -0.00000 -0.00000 -3.12907 D93 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D94 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D95 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D96 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D97 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D100 0.00423 0.00000 0.00000 0.00000 0.00000 0.00424 D101 -3.10831 -0.00000 0.00000 -0.00000 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-0.00000 -3.13996 D120 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D121 3.13357 -0.00000 0.00000 -0.00000 -0.00000 3.13357 D122 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D123 -0.00807 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032640 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.384768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012755 7.923600 6.658937 2 9 0 -2.050300 10.792838 2.834829 3 9 0 2.376196 9.527867 -0.065111 4 8 0 1.080470 8.396878 4.427688 5 7 0 1.116858 11.147315 5.106134 6 7 0 2.112715 10.853036 5.985717 7 7 0 2.784073 12.456307 4.520152 8 7 0 -0.512366 7.355031 6.481707 9 7 0 3.797065 4.318070 12.037786 10 6 0 3.081942 11.666176 5.592158 11 6 0 1.543681 12.096010 4.239051 12 6 0 -0.120411 10.396313 5.121602 13 6 0 -0.069888 9.166420 4.161693 14 6 0 -1.365262 8.292908 4.345761 15 6 0 -1.340503 7.064238 3.416672 16 6 0 -1.496221 7.844332 5.779196 17 6 0 -2.218335 7.248056 8.039284 18 6 0 -0.891611 7.016858 7.770201 19 6 0 3.000966 4.783323 11.311565 20 6 0 0.107289 6.452715 8.693184 21 6 0 -0.130362 6.386462 10.076979 22 6 0 0.811585 5.839046 10.936734 23 6 0 2.025965 5.348753 10.426737 24 6 0 2.277990 5.419983 9.047020 25 6 0 1.327513 5.966183 8.194192 26 6 0 0.044293 9.657284 2.718969 27 6 0 1.171627 9.351518 1.950831 28 6 0 1.279221 9.838133 0.653691 29 6 0 0.299264 10.633719 0.072389 30 6 0 -0.830299 10.947190 0.827845 31 6 0 -0.934761 10.457357 2.121815 32 1 0 4.036010 11.695842 6.099814 33 1 0 0.924311 12.479550 3.440721 34 1 0 0.968566 8.013848 5.317502 35 1 0 -2.229288 8.914084 4.097699 36 1 0 -2.764625 7.040761 8.947330 37 1 0 -1.051358 6.783741 10.490647 38 1 0 0.620805 5.795189 12.003480 39 1 0 3.216182 5.045129 8.652590 40 1 0 1.520569 6.015397 7.129144 41 1 0 1.961445 8.746174 2.374241 42 1 0 0.425335 10.994598 -0.941594 43 1 0 -1.629324 11.563299 0.431657 44 1 0 -0.947085 11.054263 4.849092 45 1 0 -0.261729 10.057487 6.148170 46 1 0 -0.443792 6.472874 3.611482 47 1 0 -2.221861 6.438969 3.582505 48 1 0 -1.329161 7.377885 2.370069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876746 0.000000 3 F 8.765118 5.440926 0.000000 4 O 4.685825 4.252006 4.810747 0.000000 5 N 5.464177 3.913486 5.563302 2.833111 0.000000 6 N 5.941823 5.221342 6.199840 3.086372 1.360881 7 N 7.663096 5.383178 5.455893 4.403382 2.199191 8 N 2.570335 5.242469 7.478358 2.800280 4.350630 9 N 9.397100 12.681038 13.252961 9.051527 10.093061 10 C 7.231197 5.891137 6.088935 4.006269 2.089735 11 C 6.635206 4.072689 5.080774 3.732791 1.354265 12 C 4.104066 3.018449 5.821446 2.433387 1.447438 13 C 4.054786 2.885799 4.896923 1.409352 2.494850 14 C 2.863809 3.000308 5.914341 2.449311 3.858331 15 C 3.747961 3.839898 5.657397 2.942651 5.056127 16 C 1.755022 4.203568 7.210120 2.961624 4.265077 17 C 1.729977 6.299212 9.591063 5.024494 5.910254 18 C 2.560534 6.321273 8.853014 4.118975 5.309602 19 C 8.226367 11.553555 12.342196 8.008361 9.086123 20 C 4.004539 7.603433 9.555744 4.787620 5.993782 21 C 4.728001 8.692011 10.909319 6.117383 6.995039 22 C 6.104956 9.918232 11.708800 6.998749 7.890931 23 C 6.798150 10.192697 11.298961 6.795117 7.922033 24 C 6.321631 9.284018 9.995764 5.624427 7.048485 25 C 5.002640 7.964232 9.055463 4.489528 6.035279 26 C 5.279635 2.385420 3.633955 2.362627 3.011502 27 C 6.458658 3.638636 2.355018 2.656025 3.630953 28 C 7.625581 4.093230 1.347701 4.044722 4.643767 29 C 7.854733 3.629992 2.357003 4.958061 5.125507 30 C 6.921477 2.353765 3.618489 4.807702 4.704809 31 C 5.596737 1.365783 4.075419 3.691041 3.686644 32 H 8.014207 6.965538 6.742507 4.734383 3.132049 33 H 6.827451 3.472810 4.807418 4.203178 2.141384 34 H 4.202203 4.795833 5.765952 0.975194 3.144087 35 H 2.855665 2.270814 6.238285 3.366139 4.147403 36 H 2.465302 7.207705 10.669482 6.086951 6.832604 37 H 4.452904 8.699557 11.432515 6.626189 7.261881 38 H 6.804192 10.778473 12.754026 8.023260 8.744410 39 H 7.145621 9.727196 9.838640 5.800455 7.363503 40 H 4.940988 7.349571 8.051512 3.628085 5.531015 41 H 6.616488 4.527149 2.594900 2.261585 3.733905 42 H 8.889295 4.520049 2.593334 6.000545 6.089051 43 H 7.344407 2.558528 4.520394 5.773862 5.437398 44 H 4.164563 2.311424 6.125641 3.369015 2.081968 45 H 3.518877 3.836399 6.770821 2.742113 2.043053 46 H 4.241599 4.673986 5.550014 2.586766 5.149758 47 H 3.506291 4.420931 6.632385 3.931047 5.969674 48 H 4.639686 3.521072 4.927697 3.328433 5.260956 6 7 8 9 10 6 N 0.000000 7 N 2.273561 0.000000 8 N 4.401488 6.382571 0.000000 9 N 9.064787 11.125280 7.659265 0.000000 10 C 1.324948 1.364635 5.682985 9.800622 0.000000 11 C 2.218023 1.321894 5.633269 11.242525 2.093299 12 C 2.437651 3.611280 3.354535 10.006261 3.476929 13 C 3.306885 4.370004 2.976471 10.024603 4.269548 14 C 4.619527 5.880584 2.483809 10.080486 5.719271 15 C 5.734082 6.877805 3.188229 10.404789 6.743040 16 C 4.703123 6.416885 1.304188 8.923192 5.966661 17 C 5.997584 8.033321 2.312536 7.794734 7.321280 18 C 5.189087 7.325372 1.385065 6.890531 6.492238 19 C 8.123735 10.249147 6.502670 1.173725 8.949404 20 C 5.542106 7.786044 2.467545 5.418258 6.756116 21 C 6.459109 8.730135 3.742998 4.852596 7.635960 22 C 7.165585 9.426100 4.888591 3.526864 8.226449 23 C 7.072999 9.272528 5.102111 2.606642 8.024841 24 C 6.238346 8.382034 4.255741 3.530790 7.183129 25 C 5.419892 7.598805 2.871700 4.856766 6.506806 26 C 4.047200 4.311053 4.446170 11.376768 4.638768 27 C 4.406870 4.340634 5.229782 11.574765 4.718708 28 C 5.491379 4.906010 6.583415 12.899933 5.565968 29 C 6.189034 5.410979 7.244852 13.974718 6.267145 30 C 5.939178 5.382773 6.706030 13.821017 6.206549 31 C 4.936943 4.855671 5.367635 12.586004 5.444118 32 H 2.102952 2.154295 6.298905 9.473548 1.081130 33 H 3.245744 2.150448 6.129627 12.197213 3.153669 34 H 3.133142 4.864902 1.995639 8.174436 4.228628 35 H 5.116359 6.153015 3.325952 10.976577 6.165758 36 H 6.862436 8.928386 3.354211 7.747240 8.175205 37 H 6.845796 9.084896 4.085154 5.655120 8.057142 38 H 8.001318 10.249410 5.848689 3.503096 9.034973 39 H 6.485494 8.496430 4.893920 3.510782 7.295378 40 H 5.006078 7.063186 2.519250 5.670813 6.060653 41 H 4.183839 4.364257 4.992624 10.787108 4.487417 42 H 7.131264 6.126247 8.320524 14.980284 7.085089 43 H 6.734606 6.082050 7.453873 14.718739 6.988375 44 H 3.270288 3.999433 4.066784 10.934376 4.142420 45 H 2.509437 4.204960 2.734471 9.170730 3.751955 46 H 5.599869 6.859027 3.003514 9.676293 6.582116 47 H 6.636863 7.883331 3.488110 10.593273 7.713152 48 H 6.082441 6.879819 4.192045 11.362456 6.944719 11 12 13 14 15 11 C 0.000000 12 C 2.537138 0.000000 13 C 3.345458 1.560965 0.000000 14 C 4.789250 2.564350 1.573180 0.000000 15 C 5.857778 3.936766 2.566844 1.540601 0.000000 16 C 5.448836 2.972858 2.529556 1.507682 2.492852 17 C 7.217839 4.777623 4.830285 3.932119 4.708813 18 C 6.648117 4.362401 4.279857 3.685029 4.376867 19 C 10.277136 8.919882 8.930977 8.938879 9.294098 20 C 7.331392 5.325412 5.284884 4.945180 5.505601 21 C 8.335632 6.374540 6.536239 6.164930 6.803198 22 C 9.194809 7.446681 7.599315 7.362134 7.917317 23 C 9.167635 7.630809 7.630069 7.559545 7.963479 24 C 8.259849 6.776805 6.588986 6.605211 6.891871 25 C 7.298263 5.582414 5.334350 5.241670 5.581104 26 C 3.241327 2.519113 1.528214 2.548493 3.021314 27 C 3.592578 3.579768 2.542348 3.645840 3.700153 28 C 4.245322 4.715163 3.818033 4.797124 4.710787 29 C 4.587803 5.072182 4.360235 5.148956 5.158901 30 C 4.311832 4.386770 3.855374 4.439272 4.694641 31 C 3.648362 3.108957 2.564299 3.133067 3.654387 32 H 3.135965 4.463352 5.197373 6.620453 7.586692 33 H 1.080765 2.873444 3.533421 4.856872 5.869886 34 H 4.261204 2.626859 1.934607 2.543405 3.137947 35 H 4.937604 2.773579 2.175034 1.092673 2.162329 36 H 8.141556 5.734788 5.889172 4.969962 5.711116 37 H 8.604469 6.537889 6.833454 6.335277 7.085436 38 H 10.041833 8.311437 8.563637 8.296006 8.898903 39 H 8.484781 7.227441 6.924699 7.077179 7.228763 40 H 6.732535 5.090723 4.611319 4.611106 4.802941 41 H 3.856611 3.821658 2.738231 3.893497 3.849472 42 H 5.413214 6.117036 5.443439 6.201733 6.128654 43 H 4.984777 5.063029 4.700005 5.107387 5.406967 44 H 2.767906 1.091124 2.192246 2.837833 4.257571 45 H 3.325631 1.090237 2.185611 2.753216 4.193373 46 H 5.996962 4.216445 2.774478 2.168132 1.091674 47 H 6.827333 4.737666 3.522135 2.180232 1.093276 48 H 5.831554 4.259450 2.827463 2.177598 1.092649 16 17 18 19 20 16 C 0.000000 17 C 2.446425 0.000000 18 C 2.239279 1.373337 0.000000 19 C 7.758968 6.635046 5.716826 0.000000 20 C 3.605437 2.543360 1.472398 4.244544 0.000000 21 C 4.739399 3.042068 2.509606 3.728199 1.405615 22 C 5.995611 4.422776 3.783523 2.459357 2.430255 23 C 6.342976 5.226985 4.283924 1.432920 2.811629 24 C 5.549848 4.957250 3.771823 2.460934 2.429749 25 C 4.163307 3.773623 2.491626 3.730633 1.405224 26 C 3.876204 6.263355 5.776046 10.311649 6.779711 27 C 4.903610 7.279125 6.600959 10.575359 7.415875 28 C 6.160286 8.572537 7.957187 11.920814 8.801588 29 C 6.600915 9.015123 8.588142 12.955516 9.583097 30 C 5.881075 8.222840 7.977943 12.750695 9.107301 31 C 4.529853 6.853001 6.613861 11.495048 7.765689 32 H 6.748518 7.915881 6.997466 8.718748 7.046332 33 H 5.728235 7.641436 7.202984 11.202437 8.036083 34 H 2.513379 4.260385 3.235736 7.106035 3.817613 35 H 2.123484 4.279236 4.344665 9.821334 5.712829 36 H 3.505945 1.079792 2.212325 6.627795 2.942495 37 H 4.849797 2.754379 2.735084 4.593137 2.164004 38 H 6.886400 5.087867 4.658382 2.677272 3.413810 39 H 6.188592 5.896016 4.641152 2.680487 3.412941 40 H 3.777352 4.040695 2.689330 4.604588 2.152866 41 H 4.935837 7.197752 6.344040 9.831610 6.973298 42 H 7.667174 10.083737 9.667065 13.976900 10.656398 43 H 6.514952 8.766086 8.664213 13.630116 9.868472 44 H 3.386783 5.126462 4.983633 9.832363 6.087939 45 H 2.560892 3.911205 3.503307 8.069859 4.428053 46 H 2.772632 4.832737 4.217986 8.603036 5.111536 47 H 2.706852 4.529626 4.431740 9.474041 5.616419 48 H 3.444942 5.739990 5.429845 10.268014 6.549895 21 22 23 24 25 21 C 0.000000 22 C 1.387843 0.000000 23 C 2.418453 1.405419 0.000000 24 C 2.791962 2.428369 1.404353 0.000000 25 C 2.418040 2.793543 2.419362 1.388905 0.000000 26 C 8.054135 9.093917 9.049870 7.936520 6.726733 27 C 8.747628 9.654716 9.412385 8.187607 7.103826 28 C 10.134067 11.043204 10.780751 9.537588 8.476644 29 C 10.877296 11.886351 11.752654 10.566096 9.423739 30 C 10.336180 11.444586 11.473424 10.381056 9.150391 31 C 8.972395 10.103530 10.189969 9.146331 7.884307 32 H 7.833645 8.251955 7.940282 7.152836 6.674681 33 H 9.070721 10.014949 10.043223 9.115949 8.073537 34 H 5.148655 6.027452 5.858763 4.727794 3.549242 35 H 6.822474 8.091673 8.418758 7.551164 6.174318 36 H 2.939993 4.265106 5.291624 5.297624 4.297386 37 H 1.084982 2.135884 3.396056 3.876655 3.406044 38 H 2.150642 1.084559 2.158680 3.409941 3.878060 39 H 3.876521 3.410235 2.157869 1.084572 2.150707 40 H 3.398969 3.877048 3.402052 2.146265 1.083522 41 H 8.323224 9.115363 8.740098 7.462555 6.480898 42 H 11.956281 12.954674 12.793613 11.587971 10.467161 43 H 11.048926 12.209904 12.324096 11.279713 10.016364 44 H 7.055934 8.206753 8.514810 7.731030 6.500158 45 H 5.378589 6.471290 6.761054 6.029921 4.842589 46 H 6.473667 7.459023 7.335601 6.169421 4.939179 47 H 6.823145 7.977868 8.128720 7.151777 5.838598 48 H 7.862347 8.963179 8.960142 7.837512 6.555245 26 27 28 29 30 26 C 0.000000 27 C 1.398002 0.000000 28 C 2.413116 1.389584 0.000000 29 C 2.832458 2.435898 1.389670 0.000000 30 C 2.450535 2.795527 2.389646 1.394593 0.000000 31 C 1.398305 2.385159 2.727736 2.398764 1.387518 32 H 5.614235 5.560091 6.380536 7.170860 7.213536 33 H 3.043114 3.473546 3.856239 3.891456 3.500557 34 H 3.210535 3.628369 5.017535 5.901093 5.656627 35 H 2.760871 4.045566 5.002469 5.055080 4.096661 36 H 7.316330 8.353722 9.641703 10.052927 9.215630 37 H 8.358031 9.190408 10.560617 11.188682 10.523921 38 H 10.072253 10.677389 12.066343 12.878885 12.391273 39 H 8.157249 8.224279 9.524028 10.647093 10.603536 40 H 5.906977 6.169796 7.523501 8.521635 8.339996 41 H 2.150449 1.081449 2.148977 3.409427 3.876809 42 H 3.915779 3.409221 2.147432 1.083647 2.170203 43 H 3.415507 3.878813 3.388972 2.170863 1.083973 44 H 2.733460 3.973436 4.902734 4.954506 4.024367 45 H 3.466011 4.491164 5.710688 6.128774 5.424086 46 H 3.342943 3.695122 4.800237 5.512707 5.283703 47 H 4.029727 4.760363 5.691208 6.022700 5.463392 48 H 2.683983 3.213242 3.975227 4.304829 3.920109 31 32 33 34 35 31 C 0.000000 32 H 6.485899 0.000000 33 H 3.047117 4.167451 0.000000 34 H 4.450372 4.855750 4.844250 0.000000 35 H 2.821632 7.141471 4.805138 3.539013 0.000000 36 H 7.849152 8.719332 8.573880 5.297100 5.226361 37 H 9.140372 8.324030 9.276151 5.688118 6.840736 38 H 11.036435 9.018570 10.867090 7.053063 8.963923 39 H 9.443176 7.170827 9.364127 4.998788 8.085109 40 H 7.129727 6.297175 7.466275 2.753282 5.626142 41 H 3.373408 5.185003 4.018846 3.191378 4.534395 42 H 3.394549 7.944189 4.653895 6.953866 6.063830 43 H 2.135922 8.015085 4.051547 6.574125 4.562693 44 H 2.791861 5.177564 2.741729 3.623983 2.605572 45 H 4.101756 4.599686 3.821435 2.525886 3.063183 46 H 4.282086 7.317091 6.162874 2.698121 3.063316 47 H 4.465164 8.551754 6.812277 3.958444 2.528176 48 H 3.114535 7.832038 5.679033 3.790958 2.480895 36 37 38 39 40 36 H 0.000000 37 H 2.320165 0.000000 38 H 4.727857 2.462119 0.000000 39 H 6.311852 4.961162 4.304304 0.000000 40 H 4.766557 4.301728 4.961574 2.477380 0.000000 41 H 8.273431 8.877171 10.160111 7.395252 5.500965 42 H 11.117531 12.272248 13.951595 11.628989 9.546140 43 H 9.708705 11.151749 13.124072 11.556350 9.249724 44 H 6.017242 7.076396 9.016730 8.240697 6.056247 45 H 4.816681 5.495274 7.295938 6.594825 4.525195 46 H 5.846370 6.912936 8.486357 6.391137 4.054867 47 H 5.425688 7.015081 8.911117 7.564446 5.173378 48 H 6.740518 8.147022 9.955396 8.097652 5.711929 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.462254 5.951398 4.498700 0.000000 45 H 4.572154 7.184358 6.067645 1.775072 0.000000 46 H 3.533245 6.475482 6.117941 4.772223 4.395155 47 H 4.927793 6.944702 6.044643 4.952801 4.849580 48 H 3.563751 5.208261 4.622254 4.450539 4.753286 46 47 48 46 H 0.000000 47 H 1.778628 0.000000 48 H 1.773141 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319401 0.0727057 0.0650468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9864501827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9278193504 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000516 -0.000242 0.000370 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157190 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000818 -0.000011635 0.000009916 2 9 -0.000000693 -0.000000083 0.000002031 3 9 -0.000002068 0.000001246 0.000002496 4 8 -0.000001515 0.000003196 0.000024472 5 7 -0.000013741 0.000016847 -0.000001642 6 7 0.000006993 -0.000012285 -0.000009310 7 7 -0.000003161 -0.000002033 -0.000000827 8 7 0.000000690 -0.000012213 -0.000005012 9 7 -0.015868479 0.009272056 -0.014472878 10 6 0.000000681 -0.000000761 0.000000810 11 6 -0.000002181 0.000007340 0.000002179 12 6 0.000003272 -0.000000224 -0.000006208 13 6 0.000005559 -0.000010829 0.000001691 14 6 -0.000009280 0.000003495 -0.000008870 15 6 -0.000003270 -0.000001592 -0.000000449 16 6 0.000009623 0.000004202 0.000002585 17 6 -0.000012604 0.000009364 0.000003901 18 6 0.000021496 -0.000007667 0.000002895 19 6 0.015523275 -0.009070339 0.014159849 20 6 -0.000044083 0.000025455 -0.000040670 21 6 0.000029588 -0.000037458 0.000072321 22 6 -0.000235812 0.000098193 0.000091363 23 6 0.000446413 -0.000261823 0.000410298 24 6 0.000043033 0.000016378 -0.000268762 25 6 0.000076716 -0.000021050 0.000025901 26 6 0.000016913 0.000005334 0.000002044 27 6 -0.000002282 -0.000006392 -0.000001630 28 6 0.000003306 -0.000000632 -0.000001693 29 6 0.000000725 0.000002002 0.000001016 30 6 -0.000000685 -0.000002409 -0.000001153 31 6 0.000001624 0.000000221 -0.000000606 32 1 -0.000000804 0.000000804 0.000000761 33 1 -0.000001558 0.000002937 0.000002256 34 1 -0.000003442 -0.000007765 -0.000011171 35 1 0.000005260 0.000006659 -0.000002649 36 1 -0.000000951 0.000005232 0.000002745 37 1 0.000003983 -0.000007032 0.000006034 38 1 0.000004041 -0.000000716 -0.000010448 39 1 -0.000008630 0.000003387 0.000006597 40 1 0.000006346 -0.000004406 0.000003275 41 1 0.000001450 0.000001848 0.000000258 42 1 -0.000000360 -0.000001357 -0.000000412 43 1 0.000000513 0.000000192 0.000000026 44 1 -0.000011512 -0.000013374 0.000001276 45 1 0.000014853 0.000008373 0.000005347 46 1 0.000003633 0.000003194 -0.000004680 47 1 0.000003624 -0.000004239 0.000003405 48 1 -0.000005680 0.000000362 0.000001322 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868479 RMS 0.002727937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393165 RMS 0.001451273 Search for a local minimum. Step number 205 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311994 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 0.00001 0.00000 0.00002 0.00002 3.31653 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58096 0.00000 0.00000 0.00000 0.00000 2.58096 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84283 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55919 0.00000 0.00000 0.00000 0.00000 2.55919 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50379 R11 2.57879 0.00000 0.00000 0.00000 0.00000 2.57879 R12 2.49802 -0.00000 0.00000 -0.00000 -0.00000 2.49801 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61739 -0.00000 0.00000 -0.00000 -0.00000 2.61739 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94980 0.00000 0.00000 0.00000 0.00000 2.94980 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91131 0.00000 0.00000 0.00000 0.00000 2.91131 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78243 -0.00003 0.00000 -0.00007 -0.00007 2.78236 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65623 0.00007 0.00000 0.00015 0.00015 2.65637 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86817 0.00000 0.00000 0.00001 0.00001 1.86818 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91206 A4 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A5 2.26492 0.00000 0.00000 0.00000 0.00000 2.26493 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78653 A8 1.96725 -0.00001 0.00000 -0.00001 -0.00001 1.96723 A9 2.01419 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95472 0.00000 0.00000 0.00000 0.00000 1.95473 A16 1.90931 -0.00000 0.00000 -0.00000 -0.00000 1.90931 A17 1.85679 -0.00000 0.00000 -0.00000 -0.00000 1.85679 A18 1.92415 -0.00000 0.00000 -0.00000 -0.00000 1.92415 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.90113 0.00000 0.00000 0.00000 0.00000 1.90113 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92499 0.00000 0.00000 0.00001 0.00001 1.92499 A23 1.86772 0.00000 0.00000 0.00000 0.00000 1.86772 A24 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A25 1.90698 0.00000 0.00000 0.00000 0.00000 1.90698 A26 1.92872 -0.00000 0.00000 -0.00001 -0.00001 1.92871 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92620 0.00000 0.00000 0.00001 0.00001 1.92621 A29 1.88482 -0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91504 -0.00000 0.00000 -0.00001 -0.00001 1.91503 A31 1.90624 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89262 -0.00000 0.00000 -0.00000 -0.00000 1.89262 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98101 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16305 A42 1.93160 -0.00001 0.00000 -0.00002 -0.00002 1.93158 A43 2.11021 0.00000 0.00000 0.00000 0.00000 2.11021 A44 2.24107 0.00001 0.00000 0.00001 0.00001 2.24108 A45 1.98853 0.00001 0.00000 0.00002 0.00002 1.98855 A46 2.08397 -0.00000 0.00000 -0.00001 -0.00001 2.08396 A47 2.21064 -0.00001 0.00000 -0.00001 -0.00001 2.21063 A48 2.11821 -0.00002 0.00000 -0.00004 -0.00004 2.11817 A49 2.09343 -0.00002 0.00000 -0.00005 -0.00005 2.09338 A50 2.07154 0.00004 0.00000 0.00009 0.00009 2.07163 A51 2.11030 0.00001 0.00000 0.00003 0.00003 2.11033 A52 2.09625 0.00000 0.00000 0.00000 0.00000 2.09626 A53 2.07644 -0.00002 0.00000 -0.00003 -0.00003 2.07640 A54 2.09354 -0.00004 0.00000 -0.00009 -0.00009 2.09345 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09968 -0.00000 0.00000 -0.00001 -0.00001 2.09967 A59 2.08735 0.00001 0.00000 0.00002 0.00002 2.08737 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09476 A61 2.08863 0.00002 0.00000 0.00004 0.00004 2.08867 A62 2.09970 0.00002 0.00000 0.00005 0.00005 2.09975 A63 2.10873 0.00001 0.00000 0.00003 0.00003 2.10876 A64 2.08063 0.00000 0.00000 0.00000 0.00000 2.08064 A65 2.09381 -0.00001 0.00000 -0.00003 -0.00003 2.09378 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13486 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05064 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14454 0.00000 0.00000 0.00001 0.00001 3.14455 D1 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D2 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D3 0.00753 -0.00000 0.00000 -0.00000 -0.00000 0.00752 D4 -3.10953 -0.00000 0.00000 -0.00001 -0.00001 -3.10954 D5 1.16466 0.00001 0.00000 0.00001 0.00001 1.16467 D6 -0.95092 0.00001 0.00000 0.00001 0.00001 -0.95091 D7 -3.04964 0.00001 0.00000 0.00002 0.00002 -3.04963 D8 0.01098 0.00000 0.00000 0.00000 0.00000 0.01098 D9 3.06150 -0.00000 0.00000 -0.00001 -0.00001 3.06149 D10 -0.01335 -0.00000 0.00000 -0.00000 -0.00000 -0.01335 D11 3.12858 0.00000 0.00000 0.00000 0.00000 3.12858 D12 -3.05274 0.00000 0.00000 0.00001 0.00001 -3.05273 D13 0.08920 0.00000 0.00000 0.00001 0.00001 0.08921 D14 -1.58795 0.00001 0.00000 0.00003 0.00003 -1.58792 D15 2.55650 0.00001 0.00000 0.00003 0.00003 2.55653 D16 0.50549 0.00001 0.00000 0.00003 0.00003 0.50552 D17 1.44191 0.00001 0.00000 0.00002 0.00002 1.44193 D18 -0.69683 0.00001 0.00000 0.00002 0.00002 -0.69681 D19 -2.74783 0.00001 0.00000 0.00002 0.00002 -2.74781 D20 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D21 3.12871 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D24 0.00916 0.00000 0.00000 0.00000 0.00000 0.00916 D25 -3.13280 -0.00000 0.00000 -0.00000 -0.00000 -3.13280 D26 -0.00682 -0.00000 0.00000 -0.00000 -0.00000 -0.00682 D27 -3.14001 0.00000 0.00000 0.00001 0.00001 -3.14000 D28 0.01296 0.00000 0.00000 0.00000 0.00000 0.01296 D29 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 D30 0.90284 0.00001 0.00000 0.00003 0.00003 0.90287 D31 3.02348 0.00002 0.00000 0.00003 0.00003 3.02351 D32 -1.14169 0.00001 0.00000 0.00003 0.00003 -1.14166 D33 3.03312 0.00001 0.00000 0.00003 0.00003 3.03315 D34 -1.12942 0.00002 0.00000 0.00003 0.00003 -1.12939 D35 0.98859 0.00001 0.00000 0.00003 0.00003 0.98862 D36 -1.15565 0.00001 0.00000 0.00003 0.00003 -1.15562 D37 0.96499 0.00002 0.00000 0.00003 0.00003 0.96502 D38 3.08300 0.00001 0.00000 0.00003 0.00003 3.08303 D39 -1.01847 -0.00000 0.00000 -0.00000 -0.00000 -1.01847 D40 1.10913 -0.00000 0.00000 -0.00000 -0.00000 1.10913 D41 -3.10799 -0.00000 0.00000 -0.00000 -0.00000 -3.10799 D42 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D43 -1.00752 -0.00000 0.00000 -0.00000 -0.00000 -1.00752 D44 1.05855 -0.00000 0.00000 -0.00000 -0.00000 1.05855 D45 1.04315 -0.00000 0.00000 -0.00000 -0.00000 1.04315 D46 -3.11244 -0.00000 0.00000 -0.00000 -0.00000 -3.11244 D47 -1.04636 -0.00000 0.00000 -0.00000 -0.00000 -1.04636 D48 -0.03487 0.00000 0.00000 0.00001 0.00001 -0.03487 D49 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14022 D50 2.04137 0.00000 0.00000 0.00001 0.00001 2.04138 D51 -1.06399 0.00000 0.00000 0.00000 0.00000 -1.06398 D52 -2.13121 0.00000 0.00000 0.00000 0.00000 -2.13121 D53 1.04662 -0.00000 0.00000 -0.00000 -0.00000 1.04662 D54 0.99832 -0.00000 0.00000 -0.00001 -0.00001 0.99832 D55 3.09727 -0.00000 0.00000 -0.00000 -0.00000 3.09726 D56 -1.08904 -0.00000 0.00000 -0.00000 -0.00000 -1.08904 D57 -1.13577 -0.00001 0.00000 -0.00001 -0.00001 -1.13578 D58 0.96317 -0.00001 0.00000 -0.00001 -0.00001 0.96316 D59 3.06005 -0.00001 0.00000 -0.00001 -0.00001 3.06004 D60 3.07502 -0.00000 0.00000 -0.00001 -0.00001 3.07501 D61 -1.10922 -0.00000 0.00000 -0.00001 -0.00001 -1.10923 D62 0.98766 -0.00000 0.00000 -0.00001 -0.00001 0.98765 D63 2.35458 0.00000 0.00000 0.00001 0.00001 2.35459 D64 -0.79615 0.00000 0.00000 0.00000 0.00000 -0.79615 D65 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-3.10832 D102 0.02094 -0.00000 0.00000 -0.00001 -0.00001 0.02093 D103 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D104 3.12814 -0.00000 0.00000 -0.00000 -0.00000 3.12814 D105 -0.02610 0.00000 0.00000 0.00000 0.00000 -0.02609 D106 3.10573 0.00000 0.00000 0.00001 0.00001 3.10573 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00236 -0.00000 0.00000 -0.00000 -0.00000 0.00236 D111 0.01287 0.00000 0.00000 0.00000 0.00000 0.01287 D112 -3.12682 -0.00000 0.00000 -0.00000 -0.00000 -3.12682 D113 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D114 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D115 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D116 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D119 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D120 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D121 3.13357 0.00000 0.00000 0.00000 0.00000 3.13357 D122 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D123 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032675 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.636056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012209 7.923154 6.659556 2 9 0 -2.050204 10.792467 2.835433 3 9 0 2.376092 9.527768 -0.064928 4 8 0 1.080851 8.396705 4.427998 5 7 0 1.117106 11.147161 5.106423 6 7 0 2.113089 10.852935 5.985883 7 7 0 2.784152 12.456288 4.520273 8 7 0 -0.511793 7.354737 6.482150 9 7 0 3.779774 4.328683 12.021186 10 6 0 3.082208 11.666155 5.592227 11 6 0 1.543756 12.095908 4.239309 12 6 0 -0.120097 10.396062 5.122018 13 6 0 -0.069579 9.166175 4.162101 14 6 0 -1.364889 8.292585 4.346273 15 6 0 -1.340135 7.063918 3.417177 16 6 0 -1.495716 7.843987 5.779712 17 6 0 -2.217681 7.247648 8.039840 18 6 0 -0.890952 7.016532 7.770659 19 6 0 3.001559 4.783417 11.311384 20 6 0 0.108012 6.452449 8.693553 21 6 0 -0.129635 6.386148 10.077424 22 6 0 0.812280 5.838826 10.937145 23 6 0 2.026863 5.348575 10.426976 24 6 0 2.278869 5.419880 9.047029 25 6 0 1.328297 5.966023 8.194396 26 6 0 0.044447 9.657045 2.719369 27 6 0 1.171728 9.351346 1.951126 28 6 0 1.279168 9.837967 0.653975 29 6 0 0.299107 10.633492 0.072766 30 6 0 -0.830404 10.946894 0.828328 31 6 0 -0.934712 10.457057 2.122308 32 1 0 4.036335 11.695882 6.099772 33 1 0 0.924264 12.479422 3.441060 34 1 0 0.969045 8.013655 5.317807 35 1 0 -2.228970 8.913714 4.098282 36 1 0 -2.763903 7.040317 8.947921 37 1 0 -1.050655 6.783344 10.491109 38 1 0 0.621532 5.794926 12.003882 39 1 0 3.217052 5.045126 8.652516 40 1 0 1.521254 6.015310 7.129336 41 1 0 1.961624 8.746051 2.374461 42 1 0 0.425058 10.994377 -0.941230 43 1 0 -1.629505 11.562954 0.432215 44 1 0 -0.946853 11.053947 4.849596 45 1 0 -0.261280 10.057224 6.148602 46 1 0 -0.443371 6.472609 3.611906 47 1 0 -2.221439 6.438593 3.583080 48 1 0 -1.328902 7.377574 2.370576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876712 0.000000 3 F 8.765116 5.440924 0.000000 4 O 4.685855 4.251993 4.810753 0.000000 5 N 5.464219 3.913445 5.563304 2.833123 0.000000 6 N 5.941896 5.221302 6.199803 3.086355 1.360883 7 N 7.663135 5.383120 5.455897 4.403404 2.199187 8 N 2.570341 5.242446 7.478380 2.800312 4.350681 9 N 9.370076 12.654928 13.231590 9.027152 10.069528 10 C 7.231264 5.891087 6.088900 4.006266 2.089734 11 C 6.635232 4.072638 5.080805 3.732827 1.354267 12 C 4.104097 3.018430 5.821452 2.433386 1.447434 13 C 4.054806 2.885784 4.896921 1.409353 2.494849 14 C 2.863812 3.000284 5.914331 2.449320 3.858334 15 C 3.747952 3.839882 5.657380 2.942661 5.056131 16 C 1.755033 4.203543 7.210121 2.961643 4.265105 17 C 1.729962 6.299178 9.591088 5.024544 5.910326 18 C 2.560516 6.321234 8.853039 4.119013 5.309666 19 C 8.225743 11.552953 12.341822 8.007869 9.085701 20 C 4.004485 7.603369 9.555771 4.787641 5.993839 21 C 4.727942 8.691988 10.909434 6.117485 6.995174 22 C 6.104826 9.918170 11.708945 6.998847 7.891049 23 C 6.798099 10.192642 11.299012 6.795128 7.922093 24 C 6.321543 9.283829 9.995597 5.624249 7.048391 25 C 5.002608 7.964126 9.055404 4.489454 6.035261 26 C 5.279640 2.385417 3.633949 2.362627 3.011490 27 C 6.458666 3.638636 2.355014 2.656030 3.630955 28 C 7.625578 4.093232 1.347697 4.044727 4.643764 29 C 7.854715 3.629995 2.357001 4.958063 5.125493 30 C 6.921452 2.353770 3.618486 4.807701 4.704785 31 C 5.596720 1.365785 4.075415 3.691037 3.686617 32 H 8.014287 6.965487 6.742451 4.734372 3.132049 33 H 6.827453 3.472760 4.807496 4.203230 2.141387 34 H 4.202245 4.795815 5.765948 0.975186 3.144116 35 H 2.855661 2.270783 6.238267 3.366144 4.147391 36 H 2.465294 7.207670 10.669509 6.087005 6.832680 37 H 4.452826 8.699513 11.432601 6.626278 7.262020 38 H 6.804061 10.778406 12.754166 8.023356 8.744539 39 H 7.145532 9.726992 9.838452 5.800258 7.363382 40 H 4.940936 7.349431 8.051431 3.627977 5.530950 41 H 6.616510 4.527149 2.594896 2.261596 3.733919 42 H 8.889273 4.520053 2.593333 6.000548 6.089037 43 H 7.344371 2.558534 4.520392 5.773859 5.437368 44 H 4.164555 2.311408 6.125662 3.369016 2.081965 45 H 3.518940 3.836394 6.770820 2.742101 2.043049 46 H 4.241601 4.673970 5.549998 2.586775 5.149768 47 H 3.506272 4.420918 6.632365 3.931057 5.969680 48 H 4.639669 3.521060 4.927676 3.328441 5.260951 6 7 8 9 10 6 N 0.000000 7 N 2.273561 0.000000 8 N 4.401553 6.382635 0.000000 9 N 9.042598 11.104635 7.632527 0.000000 10 C 1.324947 1.364636 5.683057 9.780420 0.000000 11 C 2.218027 1.321891 5.633323 11.219946 2.093301 12 C 2.437646 3.611273 3.354556 9.981012 3.476923 13 C 3.306868 4.370001 2.976489 9.999203 4.269535 14 C 4.619529 5.880582 2.483809 10.054072 5.719271 15 C 5.734078 6.877805 3.188226 10.379015 6.743037 16 C 4.703164 6.416914 1.304182 8.896300 5.966701 17 C 5.997699 8.033406 2.312557 7.767942 7.321396 18 C 5.189188 7.325458 1.385063 6.863468 6.492347 19 C 8.123385 10.248873 6.502063 1.147266 8.949154 20 C 5.542209 7.786146 2.467506 5.391229 6.756242 21 C 6.459311 8.730330 3.743021 4.826474 7.636190 22 C 7.165778 9.426309 4.888571 3.501670 8.226693 23 C 7.073098 9.272659 5.102069 2.579609 8.024984 24 C 6.238283 8.381996 4.255592 3.505572 7.183102 25 C 5.419902 7.598831 2.871627 4.830625 6.506842 26 C 4.047165 4.311032 4.446184 11.352001 4.638732 27 C 4.406835 4.340633 5.229806 11.551414 4.718675 28 C 5.491341 4.906000 6.583434 12.877062 5.565928 29 C 6.188993 5.410948 7.244860 13.951000 6.267097 30 C 5.939137 5.382727 6.706028 13.796178 6.206497 31 C 4.936904 4.855627 5.367632 12.560698 5.444071 32 H 2.102951 2.154296 6.298985 9.455400 1.081130 33 H 3.245749 2.150446 6.129672 12.174031 3.153672 34 H 3.133157 4.864942 1.995682 8.149509 4.228655 35 H 5.116355 6.152990 3.325949 10.949882 6.165745 36 H 6.862563 8.928478 3.354234 7.721245 8.175334 37 H 6.846013 9.085092 4.085170 5.630234 8.057384 38 H 8.001531 10.249637 5.848671 3.482048 9.035241 39 H 6.485392 8.496361 4.893780 3.489682 7.295312 40 H 5.006033 7.063166 2.519165 5.645867 6.060638 41 H 4.183810 4.364277 4.992660 10.764669 4.487397 42 H 7.131223 6.126216 8.320531 14.956932 7.085040 43 H 6.734565 6.081993 7.453864 14.693509 6.988320 44 H 3.270291 3.999427 4.066776 10.908798 4.142419 45 H 2.509434 4.204951 2.734492 9.145138 3.751950 46 H 5.599867 6.859041 3.003520 9.651288 6.582120 47 H 6.636868 7.883332 3.488097 10.567304 7.713155 48 H 6.082424 6.879807 4.192044 11.337044 6.944700 11 12 13 14 15 11 C 0.000000 12 C 2.537137 0.000000 13 C 3.345467 1.560965 0.000000 14 C 4.789252 2.564353 1.573184 0.000000 15 C 5.857786 3.936770 2.566848 1.540601 0.000000 16 C 5.448860 2.972874 2.529568 1.507682 2.492847 17 C 7.217900 4.777662 4.830315 3.932123 4.708807 18 C 6.648180 4.362423 4.279872 3.685017 4.376850 19 C 10.276769 8.919349 8.930437 8.938283 9.293520 20 C 7.331459 5.325409 5.284875 4.945138 5.505559 21 C 8.335778 6.374602 6.536298 6.164937 6.803203 22 C 9.194952 7.446706 7.599351 7.362105 7.917301 23 C 9.167722 7.630802 7.630059 7.559506 7.963439 24 C 8.259777 6.776661 6.588813 6.605037 6.891683 25 C 7.298262 5.582347 5.334270 5.241583 5.581015 26 C 3.241327 2.519116 1.528213 2.548489 3.021309 27 C 3.592605 3.579776 2.542350 3.645837 3.700146 28 C 4.245341 4.715169 3.818033 4.797115 4.710773 29 C 4.587798 5.072184 4.360231 5.148940 5.158881 30 C 4.311805 4.386767 3.855368 4.439253 4.694621 31 C 3.648333 3.108951 2.564291 3.133051 3.654373 32 H 3.135967 4.463346 5.197356 6.620454 7.586687 33 H 1.080765 2.873447 3.533444 4.856875 5.869902 34 H 4.261249 2.626866 1.934606 2.543409 3.137947 35 H 4.937581 2.773577 2.175035 1.092674 2.162331 36 H 8.141619 5.734830 5.889204 4.969968 5.711113 37 H 8.604610 6.537951 6.833500 6.335263 7.085410 38 H 10.041986 8.311469 8.563672 8.295972 8.898875 39 H 8.484684 7.227275 6.924509 7.076999 7.228573 40 H 6.732491 5.090614 4.611202 4.610992 4.802838 41 H 3.856658 3.821670 2.738238 3.893503 3.849472 42 H 5.413210 6.117038 5.443435 6.201716 6.128631 43 H 4.984736 5.063023 4.699997 5.107365 5.406945 44 H 2.767900 1.091124 2.192245 2.837818 4.257561 45 H 3.325626 1.090238 2.185612 2.753234 4.193386 46 H 5.996983 4.216447 2.774479 2.168133 1.091674 47 H 6.827339 4.737671 3.522141 2.180236 1.093277 48 H 5.831553 4.259449 2.827464 2.177594 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446432 0.000000 18 C 2.239261 1.373347 0.000000 19 C 7.758348 6.634447 5.716221 0.000000 20 C 3.605384 2.543330 1.472364 4.243974 0.000000 21 C 4.739388 3.042016 2.509612 3.727705 1.405692 22 C 5.995550 4.422648 3.783467 2.459041 2.430273 23 C 6.342925 5.226954 4.283894 1.432346 2.811633 24 C 5.549698 4.957229 3.771762 2.460624 2.429766 25 C 4.163231 3.773646 2.491624 3.730144 1.405298 26 C 3.876208 6.263373 5.776055 10.311135 6.779702 27 C 4.903618 7.279154 6.600982 10.574909 7.415890 28 C 6.160286 8.572556 7.957205 11.920381 8.801600 29 C 6.600907 9.015123 8.588143 12.955044 9.583090 30 C 5.881061 8.222826 7.977930 12.750171 9.107274 31 C 4.529842 6.852992 6.613848 11.494500 7.765656 32 H 6.748564 7.916019 6.997595 8.718591 7.046489 33 H 5.728251 7.641469 7.203027 11.202038 8.036128 34 H 2.513403 4.260452 3.235788 7.105527 3.817643 35 H 2.123484 4.279228 4.344645 9.820724 5.712778 36 H 3.505956 1.079794 2.212342 6.627224 2.942480 37 H 4.849773 2.754314 2.735092 4.592711 2.164072 38 H 6.886340 5.087745 4.658337 2.677169 3.413841 39 H 6.188442 5.895999 4.641101 2.680393 3.412971 40 H 3.777255 4.040706 2.689327 4.604171 2.152932 41 H 4.935854 7.197800 6.344082 9.831202 6.973336 42 H 7.667164 10.083733 9.667065 13.976442 10.656391 43 H 6.514932 8.766058 8.664189 13.629571 9.868431 44 H 3.386770 5.126458 4.983618 9.831796 6.087901 45 H 2.560924 3.911267 3.503336 8.069293 4.428042 46 H 2.772633 4.832749 4.217986 8.602492 5.111513 47 H 2.706843 4.529602 4.431707 9.473436 5.616357 48 H 3.444935 5.739980 5.429829 10.267453 6.549856 21 22 23 24 25 21 C 0.000000 22 C 1.387763 0.000000 23 C 2.418518 1.405642 0.000000 24 C 2.792182 2.428772 1.404580 0.000000 25 C 2.418236 2.793765 2.419431 1.388828 0.000000 26 C 8.054194 9.093965 9.049867 7.936340 6.726652 27 C 8.747723 9.654819 9.412410 8.187431 7.103756 28 C 10.134159 11.043310 10.780781 9.537413 8.476575 29 C 10.877358 11.886416 11.752666 10.565917 9.423660 30 C 10.336211 11.444603 11.473413 10.380872 9.150302 31 C 8.972419 10.103533 10.189947 9.146147 7.884215 32 H 7.833919 8.252260 7.940465 7.152846 6.674743 33 H 9.070833 10.015055 10.043292 9.115863 8.073525 34 H 5.148769 6.027554 5.858774 4.727621 3.549172 35 H 6.822458 8.091612 8.418711 7.550999 6.174235 36 H 2.939912 4.264936 5.291600 5.297659 4.297442 37 H 1.084978 2.135788 3.396144 3.876871 3.406217 38 H 2.150589 1.084546 2.158893 3.410338 3.878269 39 H 3.876728 3.410633 2.158087 1.084559 2.150657 40 H 3.399144 3.877267 3.402147 2.146174 1.083520 41 H 8.323349 9.115508 8.740143 7.462387 6.480841 42 H 11.956345 12.954745 12.793630 11.587793 10.467084 43 H 11.048936 12.209893 12.324073 11.279528 10.016271 44 H 7.055946 8.206722 8.514777 7.730875 6.500074 45 H 5.378640 6.471287 6.761025 6.029776 4.842515 46 H 6.473703 7.459052 7.335577 6.169229 4.939094 47 H 6.823115 7.977809 8.128660 7.151593 5.838509 48 H 7.862358 8.963175 8.960110 7.837321 6.555156 26 27 28 29 30 26 C 0.000000 27 C 1.398002 0.000000 28 C 2.413114 1.389584 0.000000 29 C 2.832456 2.435898 1.389670 0.000000 30 C 2.450532 2.795529 2.389647 1.394593 0.000000 31 C 1.398303 2.385160 2.727736 2.398763 1.387518 32 H 5.614191 5.560043 6.380479 7.170798 7.213477 33 H 3.043144 3.473615 3.856304 3.891489 3.500553 34 H 3.210529 3.628366 5.017532 5.901087 5.656619 35 H 2.760863 4.045558 5.002452 5.055055 4.096633 36 H 7.316349 8.353753 9.641723 10.052926 9.215615 37 H 8.358071 9.190480 10.560682 11.188716 10.523925 38 H 10.072297 10.677488 12.066443 12.878944 12.391283 39 H 8.157050 8.224082 9.523833 10.646895 10.603334 40 H 5.906861 6.169697 7.523405 8.521527 8.339875 41 H 2.150451 1.081449 2.148976 3.409428 3.876810 42 H 3.915776 3.409221 2.147432 1.083646 2.170202 43 H 3.415505 3.878815 3.388973 2.170863 1.083973 44 H 2.733474 3.973457 4.902756 4.954523 4.024378 45 H 3.466014 4.491167 5.710690 6.128776 5.424088 46 H 3.342936 3.695113 4.800222 5.512688 5.283685 47 H 4.029724 4.760356 5.691191 6.022677 5.463371 48 H 2.683977 3.213232 3.975209 4.304805 3.920086 31 32 33 34 35 31 C 0.000000 32 H 6.485847 0.000000 33 H 3.047107 4.167453 0.000000 34 H 4.450362 4.855772 4.844302 0.000000 35 H 2.821609 7.141460 4.805111 3.539018 0.000000 36 H 7.849143 8.719488 8.573911 5.297170 5.226354 37 H 9.140374 8.324321 9.276249 5.688224 6.840697 38 H 11.036433 9.018907 10.867200 7.053163 8.963855 39 H 9.442974 7.170794 9.364022 4.998599 8.084936 40 H 7.129601 6.297184 7.466225 2.753172 5.626030 41 H 3.373408 5.184965 4.018931 3.191380 4.534395 42 H 3.394548 7.944125 4.653927 6.953860 6.063802 43 H 2.135921 8.015024 4.051518 6.574116 4.562661 44 H 2.791867 5.177565 2.741721 3.623984 2.605550 45 H 4.101758 4.599682 3.821431 2.525885 3.063205 46 H 4.282072 7.317090 6.162906 2.698118 3.063318 47 H 4.465151 8.551758 6.812286 3.958446 2.528185 48 H 3.114520 7.832014 5.679044 3.790954 2.480890 36 37 38 39 40 36 H 0.000000 37 H 2.320061 0.000000 38 H 4.727691 2.462044 0.000000 39 H 6.311884 4.961366 4.304716 0.000000 40 H 4.766598 4.301872 4.961780 2.477311 0.000000 41 H 8.273482 8.877275 10.160252 7.395061 5.500882 42 H 11.117526 12.272282 13.951660 11.628791 9.546035 43 H 9.708674 11.151730 13.124053 11.556148 9.249598 44 H 6.017239 7.076404 9.016703 8.240525 6.056123 45 H 4.816746 5.495341 7.295947 6.594658 4.525078 46 H 5.846385 6.912943 8.486373 6.390944 4.054773 47 H 5.425667 7.015016 8.911043 7.564266 5.173283 48 H 6.740507 8.146998 9.955378 8.097456 5.711825 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462277 5.951416 4.498706 0.000000 45 H 4.572156 7.184360 6.067647 1.775073 0.000000 46 H 3.533243 6.475461 6.117921 4.772214 4.395162 47 H 4.927793 6.944674 6.044619 4.952790 4.849600 48 H 3.563749 5.208234 4.622230 4.450530 4.753296 46 47 48 46 H 0.000000 47 H 1.778627 0.000000 48 H 1.773140 1.774394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320814 0.0727579 0.0650976 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8575971460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7989520954 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000556 0.000231 -0.000352 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120193 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002399 0.000003953 -0.000022559 2 9 0.000002077 0.000001828 -0.000003086 3 9 0.000005444 -0.000000459 -0.000003261 4 8 0.000003034 0.000012434 0.000011134 5 7 -0.000006867 0.000019196 -0.000001230 6 7 0.000005542 -0.000007631 -0.000013793 7 7 0.000005104 0.000002169 -0.000000464 8 7 -0.000007319 -0.000001258 0.000000379 9 7 0.027138451 -0.015853771 0.024749586 10 6 -0.000001898 -0.000000030 -0.000001554 11 6 -0.000005599 0.000001510 0.000006621 12 6 -0.000003086 -0.000004375 -0.000004133 13 6 0.000000923 -0.000019629 0.000004022 14 6 -0.000008219 -0.000000465 -0.000005908 15 6 -0.000001580 0.000004088 -0.000003174 16 6 -0.000021867 0.000013101 0.000000986 17 6 0.000026024 -0.000002453 -0.000003573 18 6 -0.000036997 0.000006818 -0.000006947 19 6 -0.026548727 0.015511994 -0.024212367 20 6 0.000076395 -0.000038924 0.000069868 21 6 -0.000062847 0.000036551 -0.000128425 22 6 0.000403126 -0.000164759 -0.000155723 23 6 -0.000764274 0.000446042 -0.000701344 24 6 -0.000074396 -0.000029378 0.000460039 25 6 -0.000116482 0.000070406 -0.000039481 26 6 0.000019863 0.000005690 0.000005070 27 6 -0.000003658 -0.000004306 -0.000002938 28 6 -0.000004901 0.000001394 0.000003200 29 6 0.000002357 0.000001358 0.000000317 30 6 -0.000001587 -0.000001960 -0.000000745 31 6 -0.000000892 0.000000452 0.000001219 32 1 -0.000000478 0.000000862 0.000000706 33 1 -0.000001663 0.000002249 0.000002454 34 1 -0.000011582 -0.000017210 0.000004043 35 1 0.000005840 0.000005138 -0.000002873 36 1 0.000003354 0.000004001 -0.000001299 37 1 -0.000011161 0.000003091 -0.000010697 38 1 -0.000008409 0.000000577 0.000017771 39 1 0.000015238 -0.000004127 -0.000010549 40 1 -0.000011577 0.000003772 -0.000005435 41 1 0.000000550 0.000001439 0.000001790 42 1 -0.000000293 -0.000001224 -0.000000786 43 1 0.000000314 0.000000248 -0.000000149 44 1 -0.000010698 -0.000012887 0.000001758 45 1 0.000013635 0.000005593 0.000003044 46 1 0.000003577 0.000002931 -0.000003669 47 1 0.000003987 -0.000002732 0.000005172 48 1 -0.000005377 -0.000001307 -0.000003015 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138451 RMS 0.004665062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004821 RMS 0.002481827 Search for a local minimum. Step number 206 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312015 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 -0.00002 0.00000 -0.00002 -0.00002 3.31651 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58096 -0.00000 0.00000 -0.00000 -0.00000 2.58096 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55919 -0.00000 0.00000 -0.00000 -0.00000 2.55919 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50379 0.00000 0.00000 0.00000 0.00000 2.50379 R11 2.57879 -0.00000 0.00000 -0.00000 -0.00000 2.57879 R12 2.49801 0.00000 0.00000 0.00000 0.00000 2.49802 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61739 0.00000 0.00000 0.00000 0.00000 2.61739 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94980 -0.00000 0.00000 -0.00000 -0.00000 2.94980 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91131 -0.00000 0.00000 -0.00000 -0.00000 2.91131 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78236 0.00005 0.00000 0.00007 0.00007 2.78243 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65637 -0.00012 0.00000 -0.00014 -0.00014 2.65623 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62610 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86818 -0.00001 0.00000 -0.00001 -0.00001 1.86817 A3 1.91206 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10182 0.00000 0.00000 0.00001 0.00001 2.10182 A5 2.26493 -0.00000 0.00000 -0.00000 -0.00000 2.26492 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96723 0.00001 0.00000 0.00002 0.00002 1.96725 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95473 0.00000 0.00000 0.00000 0.00000 1.95473 A16 1.90931 -0.00000 0.00000 -0.00000 -0.00000 1.90931 A17 1.85679 0.00000 0.00000 0.00000 0.00000 1.85679 A18 1.92415 -0.00000 0.00000 -0.00000 -0.00000 1.92415 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.90113 0.00000 0.00000 0.00000 0.00000 1.90113 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92499 -0.00000 0.00000 -0.00000 -0.00000 1.92499 A23 1.86772 0.00000 0.00000 0.00000 0.00000 1.86772 A24 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A25 1.90698 -0.00000 0.00000 -0.00000 -0.00000 1.90698 A26 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92621 -0.00001 0.00000 -0.00001 -0.00001 1.92620 A29 1.88482 0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91503 0.00000 0.00000 0.00001 0.00001 1.91503 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90624 A32 1.89262 0.00000 0.00000 0.00000 0.00000 1.89262 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16305 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93158 0.00001 0.00000 0.00002 0.00002 1.93160 A43 2.11021 -0.00001 0.00000 -0.00001 -0.00001 2.11021 A44 2.24108 -0.00001 0.00000 -0.00001 -0.00001 2.24107 A45 1.98855 -0.00002 0.00000 -0.00002 -0.00002 1.98852 A46 2.08396 0.00001 0.00000 0.00001 0.00001 2.08397 A47 2.21063 0.00001 0.00000 0.00001 0.00001 2.21064 A48 2.11817 0.00003 0.00000 0.00004 0.00004 2.11821 A49 2.09338 0.00004 0.00000 0.00005 0.00005 2.09343 A50 2.07163 -0.00007 0.00000 -0.00009 -0.00009 2.07154 A51 2.11033 -0.00002 0.00000 -0.00003 -0.00003 2.11030 A52 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A53 2.07640 0.00003 0.00000 0.00003 0.00003 2.07643 A54 2.09345 0.00007 0.00000 0.00009 0.00009 2.09354 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09967 0.00001 0.00000 0.00001 0.00001 2.09968 A59 2.08737 -0.00002 0.00000 -0.00002 -0.00002 2.08735 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10876 -0.00002 0.00000 -0.00003 -0.00003 2.10873 A64 2.08064 -0.00000 0.00000 -0.00000 -0.00000 2.08063 A65 2.09378 0.00002 0.00000 0.00003 0.00003 2.09381 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13486 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A82 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05063 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13964 0.00000 0.00000 0.00001 0.00001 3.13965 A85 3.14455 -0.00001 0.00000 -0.00001 -0.00001 3.14454 D1 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D2 3.13288 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D3 0.00752 0.00000 0.00000 0.00000 0.00000 0.00753 D4 -3.10954 -0.00000 0.00000 -0.00000 -0.00000 -3.10955 D5 1.16467 0.00001 0.00000 0.00001 0.00001 1.16469 D6 -0.95091 0.00001 0.00000 0.00001 0.00001 -0.95089 D7 -3.04963 0.00001 0.00000 0.00001 0.00001 -3.04961 D8 0.01098 0.00000 0.00000 0.00000 0.00000 0.01098 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 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-0.00000 -3.13996 D120 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D121 3.13357 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D122 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D123 -0.00807 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032640 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.384627D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012757 7.923605 6.658946 2 9 0 -2.050265 10.792867 2.834849 3 9 0 2.376197 9.527811 -0.065107 4 8 0 1.080480 8.396870 4.427708 5 7 0 1.116865 11.147347 5.106108 6 7 0 2.112780 10.853062 5.985622 7 7 0 2.784021 12.456385 4.520061 8 7 0 -0.512369 7.355037 6.481723 9 7 0 3.797046 4.318038 12.037794 10 6 0 3.081969 11.666230 5.592028 11 6 0 1.543620 12.096073 4.239024 12 6 0 -0.120385 10.396315 5.121619 13 6 0 -0.069872 9.166422 4.161711 14 6 0 -1.365254 8.292924 4.345778 15 6 0 -1.340510 7.064254 3.416687 16 6 0 -1.496219 7.844346 5.779211 17 6 0 -2.218345 7.248049 8.039290 18 6 0 -0.891620 7.016852 7.770213 19 6 0 3.000949 4.783295 11.311574 20 6 0 0.107276 6.452701 8.693195 21 6 0 -0.130404 6.386380 10.076982 22 6 0 0.811541 5.838959 10.936736 23 6 0 2.025950 5.348728 10.426746 24 6 0 2.278004 5.420025 9.047039 25 6 0 1.327528 5.966230 8.194212 26 6 0 0.044313 9.657282 2.718986 27 6 0 1.171637 9.351495 1.950844 28 6 0 1.279230 9.838098 0.653699 29 6 0 0.299280 10.633692 0.072397 30 6 0 -0.830274 10.947184 0.827856 31 6 0 -0.934734 10.457364 2.121831 32 1 0 4.036067 11.695900 6.099629 33 1 0 0.924194 12.479625 3.440743 34 1 0 0.968559 8.013822 5.317511 35 1 0 -2.229273 8.914110 4.097716 36 1 0 -2.764639 7.040755 8.947334 37 1 0 -1.051425 6.783605 10.490646 38 1 0 0.620736 5.795048 12.003475 39 1 0 3.216217 5.045218 8.652614 40 1 0 1.520608 6.015493 7.129170 41 1 0 1.961450 8.746143 2.374254 42 1 0 0.425349 10.994559 -0.941591 43 1 0 -1.629293 11.563301 0.431668 44 1 0 -0.947083 11.054247 4.849136 45 1 0 -0.261662 10.057486 6.148192 46 1 0 -0.443799 6.472887 3.611486 47 1 0 -2.221868 6.438988 3.582529 48 1 0 -1.329179 7.377903 2.370084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876758 0.000000 3 F 8.765113 5.440926 0.000000 4 O 4.685829 4.252006 4.810748 0.000000 5 N 5.464211 3.913436 5.563298 2.833138 0.000000 6 N 5.941903 5.221297 6.199759 3.086360 1.360881 7 N 7.663130 5.383080 5.455881 4.403435 2.199191 8 N 2.570335 5.242469 7.478352 2.800279 4.350670 9 N 9.397103 12.681035 13.252953 9.051520 10.093122 10 C 7.231268 5.891062 6.088853 4.006284 2.089735 11 C 6.635216 4.072599 5.080818 3.732855 1.354266 12 C 4.104081 3.018444 5.821456 2.433386 1.447438 13 C 4.054794 2.885800 4.896923 1.409352 2.494853 14 C 2.863809 3.000310 5.914332 2.449313 3.858335 15 C 3.747951 3.839901 5.657378 2.942655 5.056133 16 C 1.755022 4.203571 7.210113 2.961625 4.265102 17 C 1.729976 6.299221 9.591058 5.024497 5.910305 18 C 2.560535 6.321278 8.853010 4.118977 5.309657 19 C 8.226370 11.553553 12.342189 8.008355 9.086184 20 C 4.004540 7.603436 9.555740 4.787620 5.993844 21 C 4.728001 8.692035 10.909336 6.117402 6.995147 22 C 6.104957 9.918251 11.708814 6.998763 7.891035 23 C 6.798153 10.192697 11.298956 6.795112 7.922096 24 C 6.321634 9.283999 9.995737 5.624401 7.048503 25 C 5.002643 7.964212 9.055436 4.489498 6.035291 26 C 5.279640 2.385420 3.633955 2.362628 3.011480 27 C 6.458657 3.638636 2.355018 2.656026 3.630947 28 C 7.625578 4.093230 1.347701 4.044723 4.643753 29 C 7.854731 3.629992 2.357003 4.958062 5.125479 30 C 6.921478 2.353765 3.618489 4.807703 4.704769 31 C 5.596742 1.365784 4.075419 3.691042 3.686603 32 H 8.014298 6.965464 6.742384 4.734386 3.132049 33 H 6.827426 3.472703 4.807547 4.203262 2.141385 34 H 4.202197 4.795831 5.765951 0.975194 3.144148 35 H 2.855669 2.270816 6.238276 3.366140 4.147390 36 H 2.465301 7.207714 10.669477 6.086954 6.832656 37 H 4.452904 8.699603 11.432550 6.626226 7.262023 38 H 6.804192 10.778503 12.754052 8.023284 8.744536 39 H 7.145624 9.727162 9.838594 5.800412 7.363488 40 H 4.940993 7.349532 8.051462 3.628026 5.530978 41 H 6.616486 4.527149 2.594900 2.261586 3.733916 42 H 8.889291 4.520049 2.593334 6.000546 6.089023 43 H 7.344409 2.558528 4.520394 5.773863 5.437352 44 H 4.164534 2.311424 6.125682 3.369015 2.081966 45 H 3.518927 3.836421 6.770816 2.742090 2.043055 46 H 4.241596 4.673983 5.549980 2.586765 5.149771 47 H 3.506270 4.420943 6.632367 3.931047 5.969679 48 H 4.639672 3.521072 4.927684 3.328448 5.260956 6 7 8 9 10 6 N 0.000000 7 N 2.273561 0.000000 8 N 4.401556 6.382637 0.000000 9 N 9.064881 11.125431 7.659266 0.000000 10 C 1.324948 1.364635 5.683063 9.800774 0.000000 11 C 2.218023 1.321893 5.633313 11.242623 2.093299 12 C 2.437652 3.611279 3.354535 10.006258 3.476930 13 C 3.306868 4.370008 2.976470 10.024598 4.269537 14 C 4.619537 5.880584 2.483808 10.080485 5.719277 15 C 5.734082 6.877810 3.188231 10.404791 6.743041 16 C 4.703175 6.416917 1.304188 8.923193 5.966711 17 C 5.997693 8.033393 2.312535 7.794737 7.321390 18 C 5.189189 7.325458 1.385066 6.890532 6.492350 19 C 8.123834 10.249293 6.502670 1.173725 8.949557 20 C 5.542217 7.786156 2.467546 5.418259 6.756250 21 C 6.459284 8.730304 3.743004 4.852596 7.636162 22 C 7.165750 9.426278 4.888596 3.526864 8.226654 23 C 7.073105 9.272669 5.102112 2.606642 8.024993 24 C 6.238386 8.382120 4.255737 3.530791 7.183212 25 C 5.419927 7.598872 2.871694 4.856767 6.506875 26 C 4.047142 4.311015 4.446169 11.376762 4.638706 27 C 4.406801 4.340623 5.229779 11.574758 4.718643 28 C 5.491299 4.905974 6.583410 12.899926 5.565881 29 C 6.188953 5.410903 7.244847 13.974712 6.267042 30 C 5.939106 5.382676 6.706026 13.821012 6.206448 31 C 4.936882 4.855588 5.367633 12.586000 5.444035 32 H 2.102951 2.154295 6.298996 9.473742 1.081130 33 H 3.245745 2.150448 6.129656 12.197298 3.153669 34 H 3.133193 4.864997 1.995628 8.174433 4.228705 35 H 5.116361 6.152984 3.325952 10.976577 6.165746 36 H 6.862553 8.928461 3.354211 7.747248 8.175324 37 H 6.846015 9.085096 4.085166 5.655118 8.057384 38 H 8.001515 10.249619 5.848695 3.503096 9.035214 39 H 6.485481 8.496480 4.893913 3.510783 7.295410 40 H 5.006040 7.063197 2.519239 5.670812 6.060650 41 H 4.183776 4.364287 4.992620 10.787100 4.487375 42 H 7.131181 6.126167 8.320519 14.980278 7.084981 43 H 6.734535 6.081933 7.453869 14.718735 6.988269 44 H 3.270296 3.999427 4.066752 10.934354 4.142423 45 H 2.509451 4.204963 2.734470 9.170703 3.751965 46 H 5.599870 6.859051 3.003523 9.676301 6.582127 47 H 6.636873 7.883334 3.488102 10.593265 7.713159 48 H 6.082428 6.879811 4.192049 11.362463 6.944702 11 12 13 14 15 11 C 0.000000 12 C 2.537137 0.000000 13 C 3.345473 1.560964 0.000000 14 C 4.789248 2.564348 1.573180 0.000000 15 C 5.857785 3.936766 2.566845 1.540601 0.000000 16 C 5.448852 2.972860 2.529557 1.507682 2.492851 17 C 7.217877 4.777638 4.830291 3.932119 4.708804 18 C 6.648171 4.362410 4.279860 3.685029 4.376863 19 C 10.277232 8.919880 8.930973 8.938878 9.294099 20 C 7.331465 5.325418 5.284885 4.945180 5.505599 21 C 8.335749 6.374582 6.536262 6.164938 6.803190 22 C 9.194931 7.446715 7.599333 7.362140 7.917310 23 C 9.167727 7.630810 7.630067 7.559545 7.963480 24 C 8.259900 6.776773 6.588963 6.605205 6.891879 25 C 7.298300 5.582377 5.334324 5.241662 5.581113 26 C 3.241318 2.519115 1.528214 2.548491 3.021310 27 C 3.592611 3.579774 2.542348 3.645834 3.700142 28 C 4.245340 4.715171 3.818033 4.797115 4.710770 29 C 4.587780 5.072190 4.360235 5.148948 5.158883 30 C 4.311773 4.386775 3.855374 4.439265 4.694628 31 C 3.648303 3.108957 2.564299 3.133064 3.654381 32 H 3.135965 4.463353 5.197356 6.620461 7.586692 33 H 1.080765 2.873443 3.533451 4.856865 5.869899 34 H 4.261292 2.626870 1.934606 2.543393 3.137931 35 H 4.937568 2.773575 2.175034 1.092673 2.162329 36 H 8.141592 5.734802 5.889178 4.969961 5.711107 37 H 8.604613 6.537964 6.833497 6.335293 7.085424 38 H 10.041978 8.311489 8.563665 8.296015 8.898893 39 H 8.484805 7.227384 6.924659 7.077168 7.228775 40 H 6.732528 5.090650 4.611268 4.611092 4.802960 41 H 3.856680 3.821664 2.738230 3.893492 3.849462 42 H 5.413192 6.117045 5.443439 6.201723 6.128633 43 H 4.984696 5.063033 4.700005 5.107381 5.406954 44 H 2.767894 1.091124 2.192244 2.837806 4.257551 45 H 3.325628 1.090237 2.185609 2.753233 4.193384 46 H 5.996988 4.216441 2.774473 2.168132 1.091674 47 H 6.827335 4.737664 3.522135 2.180233 1.093276 48 H 5.831556 4.259452 2.827469 2.177598 1.092649 16 17 18 19 20 16 C 0.000000 17 C 2.446425 0.000000 18 C 2.239280 1.373337 0.000000 19 C 7.758969 6.635050 5.716827 0.000000 20 C 3.605437 2.543361 1.472398 4.244545 0.000000 21 C 4.739404 3.042065 2.509607 3.728199 1.405615 22 C 5.995614 4.422775 3.783524 2.459357 2.430255 23 C 6.342977 5.226988 4.283926 1.432920 2.811630 24 C 5.549846 4.957255 3.771824 2.460934 2.429749 25 C 4.163304 3.773630 2.491626 3.730633 1.405224 26 C 3.876204 6.263359 5.776048 10.311645 6.779711 27 C 4.903606 7.279124 6.600958 10.575354 7.415873 28 C 6.160280 8.572535 7.957185 11.920808 8.801585 29 C 6.600909 9.015121 8.588140 12.955511 9.583096 30 C 5.881072 8.222841 7.977944 12.750692 9.107301 31 C 4.529852 6.853005 6.613864 11.495044 7.765690 32 H 6.748580 7.916018 6.997602 8.718942 7.046497 33 H 5.728233 7.641439 7.203012 11.202518 8.036133 34 H 2.513368 4.260381 3.235731 7.106033 3.817610 35 H 2.123485 4.279239 4.344667 9.821334 5.712830 36 H 3.505945 1.079792 2.212326 6.627802 2.942498 37 H 4.849808 2.754371 2.735087 4.593136 2.164005 38 H 6.886405 5.087863 4.658383 2.677272 3.413810 39 H 6.188587 5.896024 4.641152 2.680488 3.412941 40 H 3.777346 4.040704 2.689331 4.604587 2.152866 41 H 4.935833 7.197750 6.344039 9.831603 6.973296 42 H 7.667167 10.083734 9.667062 13.976895 10.656395 43 H 6.514949 8.766088 8.664214 13.630113 9.868472 44 H 3.386748 5.126436 4.983606 9.832340 6.087914 45 H 2.560912 3.911240 3.503320 8.069835 4.428050 46 H 2.772637 4.832736 4.217991 8.603044 5.111542 47 H 2.706845 4.529604 4.431724 9.474031 5.616406 48 H 3.444941 5.739981 5.429844 10.268020 6.549896 21 22 23 24 25 21 C 0.000000 22 C 1.387843 0.000000 23 C 2.418453 1.405419 0.000000 24 C 2.791962 2.428368 1.404353 0.000000 25 C 2.418040 2.793542 2.419362 1.388905 0.000000 26 C 8.054156 9.093934 9.049867 7.936497 6.726708 27 C 8.747648 9.654731 9.412381 8.187581 7.103799 28 C 10.134086 11.043220 10.780747 9.537562 8.476617 29 C 10.877316 11.886368 11.752650 10.566072 9.423713 30 C 10.336202 11.444604 11.473422 10.381033 9.150366 31 C 8.972418 10.103548 10.189967 9.146309 7.884283 32 H 7.833889 8.252207 7.940473 7.152945 6.674772 33 H 9.070804 10.015041 10.043296 9.115992 8.073566 34 H 5.148674 6.027467 5.858761 4.727769 3.549211 35 H 6.822484 8.091680 8.418758 7.551157 6.174310 36 H 2.939984 4.265103 5.291631 5.297637 4.297398 37 H 1.084982 2.135883 3.396055 3.876654 3.406044 38 H 2.150642 1.084559 2.158680 3.409940 3.878059 39 H 3.876520 3.410235 2.157869 1.084572 2.150707 40 H 3.398969 3.877047 3.402051 2.146264 1.083522 41 H 8.323242 9.115377 8.740093 7.462528 6.480870 42 H 11.956301 12.954691 12.793609 11.587946 10.467135 43 H 11.048948 12.209923 12.324095 11.279691 10.016341 44 H 7.055943 8.206757 8.514788 7.730979 6.500101 45 H 5.378628 6.471312 6.761035 6.029864 4.842530 46 H 6.473664 7.459023 7.335609 6.169438 4.939198 47 H 6.823115 7.977842 8.128710 7.151783 5.838607 48 H 7.862344 8.963177 8.960147 7.837524 6.555255 26 27 28 29 30 26 C 0.000000 27 C 1.398002 0.000000 28 C 2.413116 1.389584 0.000000 29 C 2.832458 2.435898 1.389670 0.000000 30 C 2.450534 2.795527 2.389646 1.394593 0.000000 31 C 1.398305 2.385159 2.727736 2.398764 1.387518 32 H 5.614161 5.560001 6.380418 7.170731 7.213420 33 H 3.043147 3.473648 3.856336 3.891497 3.500530 34 H 3.210534 3.628369 5.017535 5.901092 5.656626 35 H 2.760868 4.045560 5.002460 5.055071 4.096654 36 H 7.316334 8.353721 9.641701 10.052925 9.215632 37 H 8.358072 9.190446 10.560655 11.188722 10.523964 38 H 10.072281 10.677415 12.066370 12.878914 12.391303 39 H 8.157209 8.224235 9.523984 10.647051 10.603496 40 H 5.906928 6.169745 7.523451 8.521588 8.339951 41 H 2.150449 1.081449 2.148977 3.409427 3.876809 42 H 3.915779 3.409221 2.147432 1.083647 2.170203 43 H 3.415507 3.878813 3.388972 2.170863 1.083973 44 H 2.733480 3.973467 4.902773 4.954546 4.024400 45 H 3.466012 4.491159 5.710687 6.128782 5.424100 46 H 3.342930 3.695098 4.800207 5.512678 5.283681 47 H 4.029727 4.760354 5.691194 6.022687 5.463386 48 H 2.683986 3.213239 3.975215 4.304812 3.920094 31 32 33 34 35 31 C 0.000000 32 H 6.485808 0.000000 33 H 3.047078 4.167451 0.000000 34 H 4.450370 4.855822 4.844340 0.000000 35 H 2.821628 7.141463 4.805088 3.539004 0.000000 36 H 7.849156 8.719484 8.573876 5.297097 5.226363 37 H 9.140415 8.324317 9.276253 5.688154 6.840755 38 H 11.036465 9.018865 10.867200 7.053088 8.963934 39 H 9.443137 7.170876 9.364154 4.998748 8.085096 40 H 7.129682 6.297183 7.466272 2.753213 5.626127 41 H 3.373407 5.184931 4.018978 3.191378 4.534390 42 H 3.394549 7.944051 4.653936 6.953865 6.063820 43 H 2.135922 8.014965 4.051479 6.574124 4.562685 44 H 2.791883 5.177570 2.741706 3.623982 2.605539 45 H 4.101769 4.599699 3.821426 2.525874 3.063210 46 H 4.282073 7.317097 6.162910 2.698102 3.063316 47 H 4.465165 8.551764 6.812277 3.958420 2.528181 48 H 3.114530 7.832015 5.679047 3.790952 2.480890 36 37 38 39 40 36 H 0.000000 37 H 2.320138 0.000000 38 H 4.727848 2.462116 0.000000 39 H 6.311867 4.961161 4.304304 0.000000 40 H 4.766574 4.301729 4.961574 2.477378 0.000000 41 H 8.273430 8.877207 10.160136 7.395207 5.500911 42 H 11.117528 12.272288 13.951625 11.628946 9.546093 43 H 9.708707 11.151792 13.124103 11.556311 9.249681 44 H 6.017214 7.076434 9.016751 8.240628 6.056162 45 H 4.816716 5.495356 7.295981 6.594740 4.525098 46 H 5.846370 6.912930 8.486352 6.391160 4.054899 47 H 5.425666 7.015039 8.911082 7.564464 5.173407 48 H 6.740507 8.147016 9.955391 8.097668 5.711948 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.462280 5.951441 4.498730 0.000000 45 H 4.572139 7.184367 6.067664 1.775073 0.000000 46 H 3.533222 6.475450 6.117921 4.772204 4.395156 47 H 4.927783 6.944685 6.044639 4.952776 4.849594 48 H 3.563753 5.208240 4.622238 4.450528 4.753300 46 47 48 46 H 0.000000 47 H 1.778628 0.000000 48 H 1.773141 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319399 0.0727054 0.0650466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9854206196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9267897393 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000516 -0.000242 0.000370 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157191 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000794 -0.000011518 0.000009953 2 9 -0.000000708 -0.000000117 0.000002017 3 9 -0.000002076 0.000001233 0.000002491 4 8 -0.000001710 0.000002788 0.000024115 5 7 -0.000013338 0.000016174 -0.000002032 6 7 0.000006863 -0.000012084 -0.000009101 7 7 -0.000003179 -0.000001994 -0.000000786 8 7 0.000000697 -0.000012188 -0.000004996 9 7 -0.015868451 0.009272116 -0.014472862 10 6 0.000000667 -0.000000720 0.000000837 11 6 -0.000002262 0.000007490 0.000002310 12 6 0.000003124 -0.000000009 -0.000005969 13 6 0.000005585 -0.000010455 0.000001753 14 6 -0.000009147 0.000003492 -0.000008867 15 6 -0.000003225 -0.000001586 -0.000000452 16 6 0.000009622 0.000004001 0.000002521 17 6 -0.000012573 0.000009522 0.000003965 18 6 0.000021482 -0.000007709 0.000002874 19 6 0.015523238 -0.009070418 0.014159830 20 6 -0.000044091 0.000025448 -0.000040663 21 6 0.000029611 -0.000037401 0.000072333 22 6 -0.000235816 0.000098177 0.000091360 23 6 0.000446426 -0.000261792 0.000410303 24 6 0.000043056 0.000016431 -0.000268756 25 6 0.000076653 -0.000021202 0.000025881 26 6 0.000016668 0.000005102 0.000001949 27 6 -0.000002178 -0.000006195 -0.000001553 28 6 0.000003327 -0.000000596 -0.000001678 29 6 0.000000659 0.000001885 0.000000966 30 6 -0.000000631 -0.000002312 -0.000001112 31 6 0.000001594 0.000000177 -0.000000625 32 1 -0.000000800 0.000000794 0.000000753 33 1 -0.000001509 0.000002836 0.000002170 34 1 -0.000003222 -0.000007383 -0.000010985 35 1 0.000005183 0.000006580 -0.000002578 36 1 -0.000000987 0.000005064 0.000002686 37 1 0.000004009 -0.000006975 0.000006036 38 1 0.000004038 -0.000000723 -0.000010449 39 1 -0.000008631 0.000003382 0.000006597 40 1 0.000006358 -0.000004369 0.000003277 41 1 0.000001415 0.000001781 0.000000229 42 1 -0.000000312 -0.000001271 -0.000000375 43 1 0.000000502 0.000000171 0.000000017 44 1 -0.000011397 -0.000013229 0.000001277 45 1 0.000014691 0.000008279 0.000005293 46 1 0.000003613 0.000003174 -0.000004650 47 1 0.000003601 -0.000004216 0.000003373 48 1 -0.000005642 0.000000363 0.000001322 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868451 RMS 0.002727936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393160 RMS 0.001451273 Search for a local minimum. Step number 207 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311993 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 0.00001 0.00000 0.00002 0.00002 3.31653 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58096 0.00000 0.00000 0.00000 0.00000 2.58096 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84283 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55919 0.00000 0.00000 0.00000 0.00000 2.55919 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50379 R11 2.57879 0.00000 0.00000 0.00000 0.00000 2.57879 R12 2.49802 -0.00000 0.00000 -0.00000 -0.00000 2.49801 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61739 -0.00000 0.00000 -0.00000 -0.00000 2.61739 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94980 0.00000 0.00000 0.00000 0.00000 2.94980 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91131 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78243 -0.00003 0.00000 -0.00007 -0.00007 2.78236 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65623 0.00007 0.00000 0.00015 0.00015 2.65637 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62610 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86817 0.00000 0.00000 0.00001 0.00001 1.86818 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A5 2.26492 0.00000 0.00000 0.00000 0.00000 2.26492 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96725 -0.00001 0.00000 -0.00001 -0.00001 1.96723 A9 2.01419 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95473 0.00000 0.00000 0.00000 0.00000 1.95473 A16 1.90931 0.00000 0.00000 0.00000 0.00000 1.90931 A17 1.85679 -0.00000 0.00000 -0.00000 -0.00000 1.85679 A18 1.92415 -0.00000 0.00000 -0.00000 -0.00000 1.92415 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.90113 0.00000 0.00000 0.00000 0.00000 1.90114 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92499 0.00000 0.00000 0.00001 0.00001 1.92499 A23 1.86772 0.00000 0.00000 0.00000 0.00000 1.86772 A24 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91652 A25 1.90698 0.00000 0.00000 0.00000 0.00000 1.90699 A26 1.92871 -0.00000 0.00000 -0.00001 -0.00001 1.92871 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92620 0.00000 0.00000 0.00001 0.00001 1.92621 A29 1.88482 -0.00000 0.00000 -0.00000 -0.00000 1.88482 A30 1.91503 -0.00000 0.00000 -0.00001 -0.00001 1.91503 A31 1.90624 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89262 -0.00000 0.00000 -0.00000 -0.00000 1.89262 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 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D120 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D121 3.13356 0.00000 0.00000 0.00000 0.00000 3.13357 D122 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D123 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032675 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.635908D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012212 7.923158 6.659564 2 9 0 -2.050169 10.792494 2.835454 3 9 0 2.376093 9.527714 -0.064924 4 8 0 1.080861 8.396697 4.428018 5 7 0 1.117113 11.147193 5.106396 6 7 0 2.113154 10.852960 5.985789 7 7 0 2.784101 12.456365 4.520183 8 7 0 -0.511795 7.354742 6.482166 9 7 0 3.779755 4.328651 12.021194 10 6 0 3.082235 11.666209 5.592098 11 6 0 1.543696 12.095971 4.239282 12 6 0 -0.120072 10.396064 5.122035 13 6 0 -0.069563 9.166177 4.162119 14 6 0 -1.364882 8.292600 4.346289 15 6 0 -1.340142 7.063935 3.417191 16 6 0 -1.495715 7.844000 5.779728 17 6 0 -2.217690 7.247641 8.039846 18 6 0 -0.890961 7.016526 7.770670 19 6 0 3.001542 4.783388 11.311393 20 6 0 0.108000 6.452435 8.693564 21 6 0 -0.129677 6.386066 10.077427 22 6 0 0.812237 5.838739 10.937146 23 6 0 2.026848 5.348550 10.426985 24 6 0 2.278883 5.419922 9.047047 25 6 0 1.328312 5.966069 8.194416 26 6 0 0.044466 9.657043 2.719385 27 6 0 1.171738 9.351323 1.951138 28 6 0 1.279178 9.837933 0.653983 29 6 0 0.299123 10.633465 0.072773 30 6 0 -0.830379 10.946888 0.828339 31 6 0 -0.934685 10.457064 2.122324 32 1 0 4.036390 11.695940 6.099588 33 1 0 0.924148 12.479497 3.441082 34 1 0 0.969038 8.013630 5.317817 35 1 0 -2.228955 8.913740 4.098299 36 1 0 -2.763917 7.040311 8.947925 37 1 0 -1.050721 6.783209 10.491108 38 1 0 0.621463 5.794786 12.003877 39 1 0 3.217087 5.045215 8.652540 40 1 0 1.521293 6.015406 7.129362 41 1 0 1.961629 8.746021 2.374474 42 1 0 0.425072 10.994338 -0.941227 43 1 0 -1.629475 11.562955 0.432226 44 1 0 -0.946851 11.053931 4.849639 45 1 0 -0.261213 10.057223 6.148623 46 1 0 -0.443378 6.472622 3.611910 47 1 0 -2.221447 6.438611 3.583104 48 1 0 -1.328919 7.377592 2.370591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876724 0.000000 3 F 8.765111 5.440924 0.000000 4 O 4.685859 4.251994 4.810754 0.000000 5 N 5.464252 3.913396 5.563299 2.833151 0.000000 6 N 5.941976 5.221257 6.199722 3.086343 1.360883 7 N 7.663169 5.383024 5.455885 4.403457 2.199188 8 N 2.570341 5.242446 7.478375 2.800312 4.350720 9 N 9.370079 12.654924 13.231582 9.027145 10.069588 10 C 7.231334 5.891013 6.088818 4.006282 2.089734 11 C 6.635241 4.072548 5.080849 3.732890 1.354267 12 C 4.104112 3.018424 5.821461 2.433386 1.447434 13 C 4.054813 2.885784 4.896921 1.409353 2.494852 14 C 2.863812 3.000286 5.914322 2.449321 3.858337 15 C 3.747941 3.839885 5.657361 2.942665 5.056137 16 C 1.755033 4.203545 7.210114 2.961644 4.265130 17 C 1.729962 6.299187 9.591084 5.024547 5.910377 18 C 2.560517 6.321239 8.853036 4.119014 5.309720 19 C 8.225746 11.552951 12.341815 8.007863 9.085762 20 C 4.004486 7.603372 9.555768 4.787640 5.993900 21 C 4.727943 8.692012 10.909451 6.117504 6.995281 22 C 6.104827 9.918189 11.708959 6.998861 7.891152 23 C 6.798102 10.192642 11.299006 6.795123 7.922156 24 C 6.321547 9.283810 9.995570 5.624223 7.048410 25 C 5.002611 7.964106 9.055377 4.489425 6.035273 26 C 5.279645 2.385418 3.633949 2.362628 3.011468 27 C 6.458666 3.638636 2.355014 2.656031 3.630949 28 C 7.625575 4.093232 1.347697 4.044729 4.643750 29 C 7.854713 3.629995 2.357001 4.958064 5.125465 30 C 6.921453 2.353770 3.618486 4.807702 4.704745 31 C 5.596725 1.365786 4.075414 3.691038 3.686576 32 H 8.014377 6.965414 6.742329 4.734375 3.132049 33 H 6.827428 3.472654 4.807624 4.203315 2.141387 34 H 4.202239 4.795814 5.765948 0.975186 3.144177 35 H 2.855665 2.270784 6.238258 3.366144 4.147378 36 H 2.465292 7.207678 10.669504 6.087007 6.832732 37 H 4.452826 8.699558 11.432636 6.626315 7.262161 38 H 6.804061 10.778436 12.754192 8.023380 8.744665 39 H 7.145536 9.726958 9.838407 5.800215 7.363367 40 H 4.940941 7.349392 8.051382 3.627918 5.530913 41 H 6.616509 4.527149 2.594896 2.261597 3.733930 42 H 8.889269 4.520053 2.593333 6.000549 6.089010 43 H 7.344373 2.558534 4.520392 5.773860 5.437322 44 H 4.164527 2.311407 6.125702 3.369016 2.081963 45 H 3.518989 3.836415 6.770815 2.742078 2.043051 46 H 4.241598 4.673966 5.549965 2.586774 5.149780 47 H 3.506251 4.420929 6.632347 3.931057 5.969686 48 H 4.639656 3.521059 4.927664 3.328456 5.260951 6 7 8 9 10 6 N 0.000000 7 N 2.273561 0.000000 8 N 4.401622 6.382700 0.000000 9 N 9.042692 11.104784 7.632527 0.000000 10 C 1.324947 1.364636 5.683135 9.780571 0.000000 11 C 2.218027 1.321891 5.633367 11.220043 2.093301 12 C 2.437647 3.611272 3.354555 9.981009 3.476923 13 C 3.306851 4.370005 2.976488 9.999198 4.269524 14 C 4.619539 5.880582 2.483808 10.054071 5.719277 15 C 5.734079 6.877811 3.188228 10.379017 6.743039 16 C 4.703216 6.416946 1.304182 8.896300 5.966751 17 C 5.997807 8.033477 2.312557 7.767946 7.321505 18 C 5.189290 7.325544 1.385063 6.863469 6.492458 19 C 8.123484 10.249019 6.502064 1.147266 8.949306 20 C 5.542320 7.786258 2.467506 5.391230 6.756375 21 C 6.459484 8.730498 3.743027 4.826474 7.636391 22 C 7.165942 9.426486 4.888576 3.501670 8.226897 23 C 7.073203 9.272798 5.102070 2.579609 8.025135 24 C 6.238323 8.382081 4.255588 3.505572 7.183186 25 C 5.419936 7.598898 2.871621 4.830626 6.506911 26 C 4.047108 4.310995 4.446182 11.351995 4.638671 27 C 4.406766 4.340621 5.229802 11.551407 4.718611 28 C 5.491262 4.905964 6.583429 12.877055 5.565842 29 C 6.188913 5.410872 7.244855 13.950994 6.266995 30 C 5.939066 5.382630 6.706024 13.796173 6.206398 31 C 4.936843 4.855544 5.367630 12.560693 5.443989 32 H 2.102951 2.154297 6.299075 9.455592 1.081130 33 H 3.245749 2.150446 6.129701 12.174116 3.153672 34 H 3.133207 4.865036 1.995672 8.149507 4.228732 35 H 5.116356 6.152959 3.325949 10.949881 6.165733 36 H 6.862679 8.928552 3.354234 7.721252 8.175451 37 H 6.846231 9.085291 4.085182 5.630233 8.057625 38 H 8.001727 10.249844 5.848677 3.482048 9.035480 39 H 6.485379 8.496411 4.893772 3.489683 7.295345 40 H 5.005996 7.063176 2.519153 5.645867 6.060636 41 H 4.183749 4.364308 4.992656 10.764662 4.487356 42 H 7.131141 6.126136 8.320526 14.956926 7.084933 43 H 6.734495 6.081877 7.453860 14.693505 6.988215 44 H 3.270299 3.999420 4.066745 10.908776 4.142422 45 H 2.509448 4.204954 2.734491 9.145110 3.751960 46 H 5.599868 6.859064 3.003529 9.651296 6.582130 47 H 6.636877 7.883336 3.488089 10.567295 7.713163 48 H 6.082410 6.879798 4.192047 11.337051 6.944684 11 12 13 14 15 11 C 0.000000 12 C 2.537136 0.000000 13 C 3.345482 1.560965 0.000000 14 C 4.789249 2.564351 1.573184 0.000000 15 C 5.857793 3.936769 2.566849 1.540602 0.000000 16 C 5.448876 2.972875 2.529569 1.507682 2.492846 17 C 7.217938 4.777677 4.830321 3.932122 4.708798 18 C 6.648234 4.362432 4.279876 3.685017 4.376847 19 C 10.276864 8.919347 8.930433 8.938282 9.293521 20 C 7.331531 5.325416 5.284877 4.945138 5.505557 21 C 8.335894 6.374644 6.536321 6.164944 6.803195 22 C 9.195073 7.446739 7.599369 7.362111 7.917295 23 C 9.167813 7.630803 7.630057 7.559506 7.963440 24 C 8.259827 6.776629 6.588790 6.605031 6.891690 25 C 7.298299 5.582311 5.334244 5.241576 5.581024 26 C 3.241318 2.519117 1.528212 2.548487 3.021305 27 C 3.592638 3.579782 2.542350 3.645831 3.700135 28 C 4.245359 4.715177 3.818033 4.797107 4.710756 29 C 4.587775 5.072191 4.360231 5.148932 5.158863 30 C 4.311746 4.386771 3.855368 4.439247 4.694608 31 C 3.648274 3.108951 2.564291 3.133048 3.654367 32 H 3.135967 4.463347 5.197339 6.620462 7.586687 33 H 1.080765 2.873446 3.533475 4.856868 5.869914 34 H 4.261336 2.626877 1.934605 2.543398 3.137931 35 H 4.937546 2.773573 2.175034 1.092674 2.162331 36 H 8.141655 5.734844 5.889210 4.969967 5.711104 37 H 8.604753 6.538026 6.833543 6.335279 7.085399 38 H 10.042130 8.311521 8.563700 8.295980 8.898865 39 H 8.484707 7.227219 6.924470 7.076988 7.228586 40 H 6.732484 5.090541 4.611151 4.610978 4.802857 41 H 3.856727 3.821676 2.738238 3.893498 3.849463 42 H 5.413187 6.117047 5.443435 6.201706 6.128610 43 H 4.984655 5.063026 4.699997 5.107360 5.406932 44 H 2.767888 1.091124 2.192244 2.837791 4.257541 45 H 3.325624 1.090238 2.185610 2.753250 4.193398 46 H 5.997009 4.216444 2.774474 2.168133 1.091674 47 H 6.827341 4.737670 3.522141 2.180236 1.093277 48 H 5.831554 4.259452 2.827470 2.177594 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446432 0.000000 18 C 2.239261 1.373347 0.000000 19 C 7.758349 6.634451 5.716222 0.000000 20 C 3.605384 2.543332 1.472364 4.243975 0.000000 21 C 4.739393 3.042013 2.509613 3.727705 1.405692 22 C 5.995554 4.422647 3.783468 2.459041 2.430274 23 C 6.342926 5.226957 4.283895 1.432345 2.811634 24 C 5.549695 4.957235 3.771762 2.460624 2.429766 25 C 4.163228 3.773652 2.491624 3.730144 1.405298 26 C 3.876207 6.263376 5.776057 10.311130 6.779703 27 C 4.903614 7.279153 6.600981 10.574903 7.415888 28 C 6.160281 8.572554 7.957203 11.920375 8.801598 29 C 6.600901 9.015121 8.588141 12.955039 9.583088 30 C 5.881058 8.222828 7.977930 12.750167 9.107273 31 C 4.529841 6.852997 6.613851 11.494497 7.765658 32 H 6.748625 7.916154 6.997730 8.718784 7.046652 33 H 5.728249 7.641473 7.203055 11.202118 8.036177 34 H 2.513392 4.260448 3.235784 7.105525 3.817641 35 H 2.123485 4.279230 4.344647 9.820724 5.712779 36 H 3.505956 1.079794 2.212343 6.627232 2.942483 37 H 4.849784 2.754305 2.735095 4.592710 2.164073 38 H 6.886345 5.087742 4.658338 2.677169 3.413842 39 H 6.188437 5.896006 4.641101 2.680393 3.412971 40 H 3.777248 4.040715 2.689328 4.604170 2.152933 41 H 4.935851 7.197798 6.344080 9.831195 6.973333 42 H 7.667157 10.083731 9.667062 13.976437 10.656389 43 H 6.514929 8.766061 8.664190 13.629567 9.868432 44 H 3.386735 5.126432 4.983592 9.831774 6.087876 45 H 2.560944 3.911302 3.503349 8.069268 4.428040 46 H 2.772638 4.832748 4.217991 8.602500 5.111519 47 H 2.706836 4.529580 4.431692 9.473427 5.616344 48 H 3.444934 5.739970 5.429828 10.267459 6.549858 21 22 23 24 25 21 C 0.000000 22 C 1.387763 0.000000 23 C 2.418518 1.405642 0.000000 24 C 2.792182 2.428772 1.404580 0.000000 25 C 2.418235 2.793764 2.419431 1.388828 0.000000 26 C 8.054216 9.093982 9.049865 7.936317 6.726627 27 C 8.747742 9.654834 9.412406 8.187406 7.103729 28 C 10.134177 11.043325 10.780777 9.537388 8.476548 29 C 10.877378 11.886433 11.752662 10.565892 9.423635 30 C 10.336232 11.444621 11.473410 10.380849 9.150278 31 C 8.972442 10.103551 10.189945 9.146125 7.884192 32 H 7.834161 8.252511 7.940654 7.152954 6.674834 33 H 9.070916 10.015146 10.043365 9.115906 8.073553 34 H 5.148788 6.027569 5.858772 4.727597 3.549141 35 H 6.822468 8.091619 8.418712 7.550992 6.174227 36 H 2.939903 4.264933 5.291607 5.297671 4.297454 37 H 1.084978 2.135786 3.396143 3.876871 3.406217 38 H 2.150589 1.084546 2.158893 3.410338 3.878268 39 H 3.876727 3.410632 2.158087 1.084559 2.150656 40 H 3.399143 3.877266 3.402146 2.146173 1.083519 41 H 8.323367 9.115522 8.740137 7.462360 6.480813 42 H 11.956365 12.954762 12.793626 11.587768 10.467058 43 H 11.048958 12.209912 12.324071 11.279506 10.016248 44 H 7.055955 8.206726 8.514754 7.730825 6.500018 45 H 5.378679 6.471309 6.761006 6.029719 4.842457 46 H 6.473701 7.459052 7.335584 6.169246 4.939113 47 H 6.823085 7.977783 8.128650 7.151599 5.838517 48 H 7.862355 8.963174 8.960115 7.837332 6.555167 26 27 28 29 30 26 C 0.000000 27 C 1.398002 0.000000 28 C 2.413114 1.389584 0.000000 29 C 2.832456 2.435898 1.389670 0.000000 30 C 2.450532 2.795529 2.389647 1.394593 0.000000 31 C 1.398303 2.385160 2.727735 2.398762 1.387518 32 H 5.614118 5.559954 6.380362 7.170670 7.213362 33 H 3.043178 3.473716 3.856401 3.891528 3.500526 34 H 3.210528 3.628366 5.017531 5.901086 5.656617 35 H 2.760860 4.045552 5.002444 5.055046 4.096626 36 H 7.316352 8.353753 9.641721 10.052924 9.215616 37 H 8.358112 9.190518 10.560720 11.188756 10.523967 38 H 10.072325 10.677514 12.066470 12.878973 12.391313 39 H 8.157010 8.224039 9.523789 10.646852 10.603295 40 H 5.906813 6.169646 7.523355 8.521480 8.339831 41 H 2.150451 1.081449 2.148977 3.409428 3.876810 42 H 3.915776 3.409221 2.147432 1.083646 2.170202 43 H 3.415505 3.878815 3.388973 2.170863 1.083973 44 H 2.733493 3.973487 4.902793 4.954562 4.024410 45 H 3.466015 4.491161 5.710689 6.128784 5.424102 46 H 3.342923 3.695089 4.800193 5.512660 5.283663 47 H 4.029724 4.760347 5.691178 6.022665 5.463365 48 H 2.683979 3.213229 3.975197 4.304788 3.920072 31 32 33 34 35 31 C 0.000000 32 H 6.485756 0.000000 33 H 3.047067 4.167453 0.000000 34 H 4.450360 4.855844 4.844390 0.000000 35 H 2.821605 7.141452 4.805061 3.539008 0.000000 36 H 7.849147 8.719638 8.573907 5.297167 5.226355 37 H 9.140417 8.324607 9.276350 5.688260 6.840717 38 H 11.036462 9.019200 10.867310 7.053188 8.963867 39 H 9.442936 7.170842 9.364049 4.998559 8.084923 40 H 7.129557 6.297191 7.466222 2.753104 5.626015 41 H 3.373408 5.184894 4.019062 3.191380 4.534390 42 H 3.394548 7.943988 4.653967 6.953859 6.063792 43 H 2.135921 8.014905 4.051451 6.574114 4.562654 44 H 2.791889 5.177571 2.741698 3.623983 2.605517 45 H 4.101771 4.599695 3.821423 2.525872 3.063232 46 H 4.282058 7.317097 6.162942 2.698099 3.063318 47 H 4.465153 8.551767 6.812285 3.958422 2.528190 48 H 3.114515 7.831992 5.679058 3.790949 2.480885 36 37 38 39 40 36 H 0.000000 37 H 2.320034 0.000000 38 H 4.727682 2.462042 0.000000 39 H 6.311899 4.961365 4.304716 0.000000 40 H 4.766616 4.301873 4.961780 2.477309 0.000000 41 H 8.273481 8.877310 10.160277 7.395016 5.500829 42 H 11.117523 12.272321 13.951689 11.628749 9.545988 43 H 9.708676 11.151773 13.124084 11.556110 9.249555 44 H 6.017211 7.076442 9.016725 8.240456 6.056039 45 H 4.816781 5.495422 7.295990 6.594573 4.524982 46 H 5.846385 6.912937 8.486368 6.390966 4.054805 47 H 5.425645 7.014975 8.911008 7.564284 5.173311 48 H 6.740497 8.146992 9.955373 8.097472 5.711844 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462302 5.951458 4.498735 0.000000 45 H 4.572142 7.184369 6.067666 1.775074 0.000000 46 H 3.533221 6.475429 6.117901 4.772195 4.395163 47 H 4.927783 6.944658 6.044614 4.952765 4.849614 48 H 3.563751 5.208213 4.622214 4.450520 4.753309 46 47 48 46 H 0.000000 47 H 1.778627 0.000000 48 H 1.773141 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320812 0.0727576 0.0650974 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8565711039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7979260059 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000556 0.000231 -0.000352 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120195 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002376 0.000004068 -0.000022523 2 9 0.000002062 0.000001795 -0.000003100 3 9 0.000005436 -0.000000471 -0.000003266 4 8 0.000002846 0.000012037 0.000010782 5 7 -0.000006472 0.000018536 -0.000001611 6 7 0.000005414 -0.000007433 -0.000013587 7 7 0.000005086 0.000002207 -0.000000424 8 7 -0.000007312 -0.000001232 0.000000395 9 7 0.027138411 -0.015853883 0.024749565 10 6 -0.000001912 0.000000010 -0.000001528 11 6 -0.000005677 0.000001656 0.000006749 12 6 -0.000003229 -0.000004166 -0.000003898 13 6 0.000000948 -0.000019264 0.000004081 14 6 -0.000008088 -0.000000468 -0.000005902 15 6 -0.000001535 0.000004093 -0.000003176 16 6 -0.000021870 0.000012903 0.000000922 17 6 0.000026055 -0.000002300 -0.000003512 18 6 -0.000037014 0.000006778 -0.000006969 19 6 -0.026548696 0.015512083 -0.024212349 20 6 0.000076388 -0.000038932 0.000069875 21 6 -0.000062823 0.000036614 -0.000128414 22 6 0.000403137 -0.000164743 -0.000155721 23 6 -0.000764261 0.000446078 -0.000701341 24 6 -0.000074389 -0.000029362 0.000460042 25 6 -0.000116546 0.000070254 -0.000039501 26 6 0.000019619 0.000005464 0.000004977 27 6 -0.000003556 -0.000004112 -0.000002863 28 6 -0.000004881 0.000001429 0.000003213 29 6 0.000002295 0.000001245 0.000000269 30 6 -0.000001534 -0.000001866 -0.000000706 31 6 -0.000000921 0.000000409 0.000001200 32 1 -0.000000474 0.000000853 0.000000699 33 1 -0.000001615 0.000002149 0.000002369 34 1 -0.000011368 -0.000016837 0.000004226 35 1 0.000005765 0.000005061 -0.000002806 36 1 0.000003319 0.000003838 -0.000001356 37 1 -0.000011136 0.000003147 -0.000010694 38 1 -0.000008412 0.000000569 0.000017770 39 1 0.000015237 -0.000004130 -0.000010548 40 1 -0.000011565 0.000003807 -0.000005432 41 1 0.000000516 0.000001376 0.000001762 42 1 -0.000000247 -0.000001141 -0.000000751 43 1 0.000000302 0.000000228 -0.000000157 44 1 -0.000010583 -0.000012743 0.000001759 45 1 0.000013474 0.000005500 0.000002990 46 1 0.000003558 0.000002911 -0.000003639 47 1 0.000003965 -0.000002709 0.000005141 48 1 -0.000005338 -0.000001306 -0.000003015 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138411 RMS 0.004665063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004826 RMS 0.002481827 Search for a local minimum. Step number 208 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312014 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 -0.00002 0.00000 -0.00002 -0.00002 3.31651 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58096 -0.00000 0.00000 -0.00000 -0.00000 2.58096 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84283 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55919 -0.00000 0.00000 -0.00000 -0.00000 2.55919 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50379 0.00000 0.00000 0.00000 0.00000 2.50379 R11 2.57879 -0.00000 0.00000 -0.00000 -0.00000 2.57879 R12 2.49801 0.00000 0.00000 0.00000 0.00000 2.49802 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61739 0.00000 0.00000 0.00000 0.00000 2.61740 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94980 -0.00000 0.00000 -0.00000 -0.00000 2.94979 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91131 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78236 0.00005 0.00000 0.00007 0.00007 2.78243 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65637 -0.00012 0.00000 -0.00014 -0.00014 2.65623 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86818 -0.00001 0.00000 -0.00001 -0.00001 1.86817 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10182 0.00000 0.00000 0.00001 0.00001 2.10182 A5 2.26492 -0.00000 0.00000 -0.00000 -0.00000 2.26492 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96723 0.00001 0.00000 0.00002 0.00002 1.96725 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95473 0.00000 0.00000 0.00000 0.00000 1.95473 A16 1.90931 -0.00000 0.00000 -0.00000 -0.00000 1.90931 A17 1.85679 0.00000 0.00000 0.00000 0.00000 1.85679 A18 1.92415 0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92499 -0.00000 0.00000 -0.00000 -0.00000 1.92499 A23 1.86772 0.00000 0.00000 0.00000 0.00000 1.86772 A24 1.91652 -0.00000 0.00000 -0.00000 -0.00000 1.91652 A25 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90698 A26 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92621 -0.00001 0.00000 -0.00001 -0.00001 1.92620 A29 1.88482 0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91503 0.00000 0.00000 0.00001 0.00001 1.91503 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90624 A32 1.89262 0.00000 0.00000 0.00000 0.00000 1.89262 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16305 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93158 0.00001 0.00000 0.00002 0.00002 1.93160 A43 2.11021 -0.00001 0.00000 -0.00001 -0.00001 2.11020 A44 2.24108 -0.00001 0.00000 -0.00001 -0.00001 2.24107 A45 1.98855 -0.00002 0.00000 -0.00002 -0.00002 1.98852 A46 2.08396 0.00001 0.00000 0.00001 0.00001 2.08397 A47 2.21063 0.00001 0.00000 0.00001 0.00001 2.21064 A48 2.11817 0.00003 0.00000 0.00004 0.00004 2.11822 A49 2.09338 0.00004 0.00000 0.00005 0.00005 2.09343 A50 2.07163 -0.00007 0.00000 -0.00009 -0.00009 2.07154 A51 2.11033 -0.00002 0.00000 -0.00003 -0.00003 2.11031 A52 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A53 2.07640 0.00003 0.00000 0.00003 0.00003 2.07643 A54 2.09345 0.00007 0.00000 0.00009 0.00009 2.09354 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09967 0.00001 0.00000 0.00001 0.00001 2.09968 A59 2.08737 -0.00002 0.00000 -0.00002 -0.00002 2.08735 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10876 -0.00002 0.00000 -0.00003 -0.00003 2.10873 A64 2.08064 -0.00000 0.00000 -0.00000 -0.00000 2.08064 A65 2.09377 0.00002 0.00000 0.00003 0.00003 2.09380 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13486 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A82 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05063 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13964 0.00000 0.00000 0.00001 0.00001 3.13965 A85 3.14455 -0.00001 0.00000 -0.00001 -0.00001 3.14454 D1 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D2 3.13287 -0.00000 0.00000 -0.00000 -0.00000 3.13287 D3 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D4 -3.10955 -0.00000 0.00000 -0.00000 -0.00000 -3.10956 D5 1.16470 0.00001 0.00000 0.00001 0.00001 1.16471 D6 -0.95088 0.00001 0.00000 0.00001 0.00001 -0.95086 D7 -3.04960 0.00001 0.00000 0.00001 0.00001 -3.04958 D8 0.01098 0.00000 0.00000 0.00000 0.00000 0.01098 D9 3.06148 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.01336 -0.00000 0.00000 -0.00000 -0.00000 -0.01336 D11 3.12859 0.00000 0.00000 0.00000 0.00000 3.12859 D12 -3.05272 0.00000 0.00000 0.00000 0.00000 -3.05272 D13 0.08922 0.00000 0.00000 0.00000 0.00000 0.08923 D14 -1.58788 0.00001 0.00000 0.00002 0.00002 -1.58786 D15 2.55657 0.00001 0.00000 0.00002 0.00002 2.55659 D16 0.50556 0.00001 0.00000 0.00001 0.00001 0.50558 D17 1.44196 0.00001 0.00000 0.00001 0.00001 1.44197 D18 -0.69678 0.00001 0.00000 0.00001 0.00001 -0.69677 D19 -2.74779 0.00001 0.00000 0.00001 0.00001 -2.74778 D20 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D21 3.12871 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D22 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D23 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D24 0.00916 0.00000 0.00000 0.00000 0.00000 0.00916 D25 -3.13280 -0.00000 0.00000 -0.00000 -0.00000 -3.13280 D26 -0.00682 0.00000 0.00000 0.00000 0.00000 -0.00682 D27 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.13999 D28 0.01296 -0.00000 0.00000 -0.00000 -0.00000 0.01296 D29 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 D30 0.90292 0.00002 0.00000 0.00002 0.00002 0.90294 D31 3.02356 0.00001 0.00000 0.00002 0.00002 3.02358 D32 -1.14162 0.00002 0.00000 0.00002 0.00002 -1.14160 D33 3.03319 0.00001 0.00000 0.00002 0.00002 3.03321 D34 -1.12934 0.00001 0.00000 0.00001 0.00001 -1.12933 D35 0.98866 0.00001 0.00000 0.00002 0.00002 0.98868 D36 -1.15558 0.00001 0.00000 0.00002 0.00002 -1.15556 D37 0.96507 0.00001 0.00000 0.00001 0.00001 0.96508 D38 3.08307 0.00001 0.00000 0.00002 0.00002 3.08309 D39 -1.01847 -0.00000 0.00000 -0.00000 -0.00000 -1.01848 D40 1.10912 -0.00000 0.00000 -0.00000 -0.00000 1.10912 D41 -3.10799 -0.00000 0.00000 -0.00000 -0.00000 -3.10799 D42 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D43 -1.00752 -0.00000 0.00000 -0.00000 -0.00000 -1.00753 D44 1.05855 -0.00000 0.00000 -0.00000 -0.00000 1.05855 D45 1.04315 -0.00000 0.00000 -0.00000 -0.00000 1.04315 D46 -3.11244 -0.00000 0.00000 -0.00000 -0.00000 -3.11244 D47 -1.04637 -0.00000 0.00000 -0.00000 -0.00000 -1.04637 D48 -0.03486 0.00000 0.00000 0.00000 0.00000 -0.03485 D49 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D50 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 D51 -1.06398 0.00000 0.00000 0.00000 0.00000 -1.06398 D52 -2.13120 0.00000 0.00000 0.00000 0.00000 -2.13119 D53 1.04662 0.00000 0.00000 0.00000 0.00000 1.04662 D54 0.99831 -0.00001 0.00000 -0.00001 -0.00001 0.99830 D55 3.09725 -0.00001 0.00000 -0.00001 -0.00001 3.09724 D56 -1.08906 -0.00001 0.00000 -0.00001 -0.00001 -1.08907 D57 -1.13579 -0.00000 0.00000 -0.00000 -0.00000 -1.13579 D58 0.96315 -0.00000 0.00000 -0.00000 -0.00000 0.96315 D59 3.06003 -0.00000 0.00000 -0.00000 -0.00000 3.06003 D60 3.07500 -0.00000 0.00000 -0.00000 -0.00000 3.07499 D61 -1.10924 -0.00000 0.00000 -0.00001 -0.00001 -1.10925 D62 0.98764 -0.00000 0.00000 -0.00001 -0.00001 0.98763 D63 2.35460 0.00001 0.00000 0.00001 0.00001 2.35461 D64 -0.79614 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00900 D84 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D85 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D86 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D87 -3.11403 -0.00000 0.00000 -0.00000 -0.00000 -3.11403 D88 0.01748 -0.00000 0.00000 -0.00000 -0.00000 0.01748 D89 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D90 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D91 0.00963 -0.00000 0.00000 -0.00000 -0.00000 0.00963 D92 -3.12907 -0.00000 0.00000 -0.00000 -0.00000 -3.12907 D93 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D94 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D95 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D96 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D97 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D100 0.00424 0.00000 0.00000 0.00000 0.00000 0.00424 D101 -3.10832 -0.00000 0.00000 -0.00000 -0.00000 -3.10833 D102 0.02092 -0.00000 0.00000 -0.00000 -0.00000 0.02092 D103 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D104 3.12814 -0.00000 0.00000 -0.00000 -0.00000 3.12814 D105 -0.02608 0.00000 0.00000 0.00000 0.00000 -0.02608 D106 3.10574 0.00000 0.00000 0.00000 0.00000 3.10575 D107 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D108 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00236 -0.00000 0.00000 -0.00000 -0.00000 0.00236 D111 0.01288 0.00000 0.00000 0.00000 0.00000 0.01288 D112 -3.12682 -0.00000 0.00000 -0.00000 -0.00000 -3.12682 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D115 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D116 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D119 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D120 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D121 3.13357 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D122 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D123 -0.00807 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032640 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.384489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012760 7.923610 6.658954 2 9 0 -2.050230 10.792894 2.834869 3 9 0 2.376199 9.527757 -0.065103 4 8 0 1.080489 8.396863 4.427727 5 7 0 1.116872 11.147379 5.106081 6 7 0 2.112845 10.853087 5.985529 7 7 0 2.783971 12.456462 4.519972 8 7 0 -0.512371 7.355043 6.481739 9 7 0 3.797028 4.318006 12.037802 10 6 0 3.081995 11.666284 5.591900 11 6 0 1.543560 12.096136 4.238998 12 6 0 -0.120360 10.396317 5.121636 13 6 0 -0.069855 9.166424 4.161729 14 6 0 -1.365247 8.292939 4.345795 15 6 0 -1.340517 7.064271 3.416702 16 6 0 -1.496218 7.844359 5.779227 17 6 0 -2.218355 7.248042 8.039296 18 6 0 -0.891628 7.016846 7.770224 19 6 0 3.000932 4.783266 11.311583 20 6 0 0.107264 6.452687 8.693206 21 6 0 -0.130446 6.386298 10.076985 22 6 0 0.811497 5.838872 10.936737 23 6 0 2.025934 5.348703 10.426756 24 6 0 2.278017 5.420066 9.047057 25 6 0 1.327544 5.966276 8.194231 26 6 0 0.044332 9.657280 2.719002 27 6 0 1.171648 9.351471 1.950856 28 6 0 1.279240 9.838064 0.653707 29 6 0 0.299297 10.633665 0.072404 30 6 0 -0.830249 10.947178 0.827868 31 6 0 -0.934707 10.457371 2.121847 32 1 0 4.036122 11.695958 6.099446 33 1 0 0.924079 12.479700 3.440764 34 1 0 0.968551 8.013797 5.317521 35 1 0 -2.229259 8.914135 4.097733 36 1 0 -2.764653 7.040750 8.947338 37 1 0 -1.051491 6.783470 10.490646 38 1 0 0.620668 5.794909 12.003470 39 1 0 3.216252 5.045307 8.652638 40 1 0 1.520647 6.015588 7.129196 41 1 0 1.961455 8.746113 2.374267 42 1 0 0.425363 10.994521 -0.941589 43 1 0 -1.629263 11.563302 0.431679 44 1 0 -0.947080 11.054232 4.849179 45 1 0 -0.261595 10.057485 6.148214 46 1 0 -0.443806 6.472900 3.611491 47 1 0 -2.221875 6.439007 3.582553 48 1 0 -1.329196 7.377920 2.370099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876769 0.000000 3 F 8.765107 5.440926 0.000000 4 O 4.685833 4.252007 4.810749 0.000000 5 N 5.464243 3.913387 5.563293 2.833165 0.000000 6 N 5.941983 5.221252 6.199678 3.086348 1.360881 7 N 7.663164 5.382984 5.455869 4.403488 2.199191 8 N 2.570334 5.242470 7.478346 2.800278 4.350710 9 N 9.397106 12.681032 13.252946 9.051513 10.093182 10 C 7.231338 5.890989 6.088771 4.006300 2.089735 11 C 6.635225 4.072510 5.080861 3.732918 1.354266 12 C 4.104096 3.018439 5.821465 2.433385 1.447438 13 C 4.054801 2.885800 4.896922 1.409352 2.494856 14 C 2.863809 3.000312 5.914323 2.449315 3.858339 15 C 3.747940 3.839903 5.657359 2.942660 5.056139 16 C 1.755022 4.203574 7.210106 2.961626 4.265126 17 C 1.729976 6.299230 9.591054 5.024499 5.910357 18 C 2.560536 6.321283 8.853006 4.118978 5.309711 19 C 8.226373 11.553551 12.342182 8.008348 9.086245 20 C 4.004541 7.603439 9.555737 4.787619 5.993905 21 C 4.728002 8.692059 10.909353 6.117421 6.995253 22 C 6.104958 9.918270 11.708828 6.998777 7.891137 23 C 6.798155 10.192696 11.298950 6.795107 7.922159 24 C 6.321637 9.283980 9.995711 5.624375 7.048522 25 C 5.002646 7.964192 9.055409 4.489470 6.035302 26 C 5.279644 2.385421 3.633954 2.362629 3.011458 27 C 6.458656 3.638636 2.355018 2.656027 3.630941 28 C 7.625575 4.093231 1.347701 4.044724 4.643739 29 C 7.854729 3.629992 2.357003 4.958063 5.125451 30 C 6.921480 2.353765 3.618489 4.807704 4.704729 31 C 5.596747 1.365784 4.075418 3.691042 3.686562 32 H 8.014387 6.965390 6.742263 4.734389 3.132049 33 H 6.827401 3.472598 4.807674 4.203346 2.141385 34 H 4.202192 4.795830 5.765951 0.975194 3.144208 35 H 2.855672 2.270817 6.238267 3.366140 4.147376 36 H 2.465299 7.207722 10.669473 6.086957 6.832707 37 H 4.452905 8.699648 11.432585 6.626263 7.262164 38 H 6.804192 10.778534 12.754078 8.023308 8.744662 39 H 7.145628 9.727128 9.838549 5.800369 7.363473 40 H 4.940997 7.349494 8.051413 3.627967 5.530940 41 H 6.616485 4.527149 2.594900 2.261587 3.733926 42 H 8.889287 4.520049 2.593334 6.000548 6.088995 43 H 7.344411 2.558528 4.520394 5.773864 5.437305 44 H 4.164506 2.311424 6.125722 3.369016 2.081964 45 H 3.518975 3.836443 6.770811 2.742067 2.043057 46 H 4.241593 4.673979 5.549948 2.586765 5.149783 47 H 3.506250 4.420953 6.632349 3.931047 5.969685 48 H 4.639659 3.521071 4.927673 3.328462 5.260956 6 7 8 9 10 6 N 0.000000 7 N 2.273561 0.000000 8 N 4.401624 6.382702 0.000000 9 N 9.064975 11.125580 7.659266 0.000000 10 C 1.324947 1.364635 5.683140 9.800925 0.000000 11 C 2.218023 1.321893 5.633356 11.242721 2.093299 12 C 2.437653 3.611279 3.354534 10.006255 3.476930 13 C 3.306851 4.370013 2.976469 10.024594 4.269526 14 C 4.619547 5.880584 2.483808 10.080484 5.719283 15 C 5.734084 6.877815 3.188232 10.404792 6.743043 16 C 4.703227 6.416949 1.304188 8.923193 5.966761 17 C 5.997800 8.033464 2.312534 7.794741 7.321497 18 C 5.189291 7.325544 1.385066 6.890534 6.492461 19 C 8.123932 10.249439 6.502671 1.173725 8.949709 20 C 5.542327 7.786267 2.467546 5.418260 6.756384 21 C 6.459456 8.730470 3.743010 4.852596 7.636362 22 C 7.165914 9.426453 4.888600 3.526864 8.226857 23 C 7.073209 9.272807 5.102112 2.606642 8.025143 24 C 6.238426 8.382205 4.255733 3.530791 7.183295 25 C 5.419962 7.598939 2.871688 4.856767 6.506944 26 C 4.047085 4.310978 4.446167 11.376757 4.638646 27 C 4.406732 4.340612 5.229775 11.574752 4.718579 28 C 5.491220 4.905938 6.583405 12.899920 5.565794 29 C 6.188873 5.410828 7.244843 13.974707 6.266941 30 C 5.939034 5.382579 6.706023 13.821007 6.206349 31 C 4.936821 4.855505 5.367631 12.585995 5.443954 32 H 2.102951 2.154295 6.299086 9.473934 1.081130 33 H 3.245745 2.150447 6.129684 12.197382 3.153669 34 H 3.133243 4.865091 1.995618 8.174431 4.228781 35 H 5.116363 6.152953 3.325952 10.976576 6.165734 36 H 6.862668 8.928535 3.354211 7.747255 8.175441 37 H 6.846231 9.085293 4.085178 5.655117 8.057623 38 H 8.001710 10.249825 5.848702 3.503096 9.035453 39 H 6.485468 8.496530 4.893906 3.510784 7.295443 40 H 5.006004 7.063208 2.519227 5.670812 6.060648 41 H 4.183715 4.364318 4.992616 10.787093 4.487334 42 H 7.131098 6.126087 8.320513 14.980272 7.084873 43 H 6.734466 6.081817 7.453866 14.718731 6.988164 44 H 3.270304 3.999421 4.066721 10.934331 4.142425 45 H 2.509465 4.204966 2.734469 9.170675 3.751975 46 H 5.599871 6.859074 3.003531 9.676309 6.582137 47 H 6.636882 7.883338 3.488095 10.593256 7.713167 48 H 6.082414 6.879802 4.192053 11.362470 6.944686 11 12 13 14 15 11 C 0.000000 12 C 2.537136 0.000000 13 C 3.345488 1.560964 0.000000 14 C 4.789245 2.564346 1.573181 0.000000 15 C 5.857793 3.936765 2.566846 1.540601 0.000000 16 C 5.448868 2.972861 2.529559 1.507681 2.492850 17 C 7.217914 4.777652 4.830297 3.932118 4.708795 18 C 6.648224 4.362419 4.279864 3.685030 4.376860 19 C 10.277327 8.919879 8.930970 8.938877 9.294100 20 C 7.331537 5.325424 5.284887 4.945180 5.505598 21 C 8.335864 6.374624 6.536285 6.164945 6.803182 22 C 9.195052 7.446748 7.599350 7.362145 7.917304 23 C 9.167817 7.630811 7.630065 7.559545 7.963480 24 C 8.259950 6.776741 6.588941 6.605198 6.891886 25 C 7.298336 5.582341 5.334299 5.241655 5.581122 26 C 3.241309 2.519116 1.528214 2.548489 3.021306 27 C 3.592645 3.579780 2.542347 3.645828 3.700131 28 C 4.245358 4.715179 3.818033 4.797108 4.710754 29 C 4.587757 5.072198 4.360235 5.148940 5.158866 30 C 4.311715 4.386780 3.855374 4.439259 4.694615 31 C 3.648244 3.108958 2.564299 3.133061 3.654376 32 H 3.135965 4.463353 5.197340 6.620470 7.586692 33 H 1.080765 2.873441 3.533482 4.856857 5.869911 34 H 4.261378 2.626880 1.934605 2.543382 3.137915 35 H 4.937534 2.773570 2.175033 1.092673 2.162329 36 H 8.141627 5.734816 5.889183 4.969961 5.711098 37 H 8.604755 6.538038 6.833540 6.335308 7.085412 38 H 10.042122 8.311541 8.563693 8.296023 8.898883 39 H 8.484828 7.227327 6.924621 7.077156 7.228788 40 H 6.732521 5.090578 4.611218 4.611078 4.802979 41 H 3.856749 3.821670 2.738230 3.893487 3.849453 42 H 5.413169 6.117054 5.443439 6.201714 6.128613 43 H 4.984616 5.063037 4.700005 5.107376 5.406942 44 H 2.767882 1.091124 2.192243 2.837780 4.257531 45 H 3.325626 1.090237 2.185607 2.753250 4.193395 46 H 5.997013 4.216438 2.774468 2.168132 1.091674 47 H 6.827337 4.737663 3.522136 2.180233 1.093276 48 H 5.831558 4.259455 2.827476 2.177598 1.092649 16 17 18 19 20 16 C 0.000000 17 C 2.446424 0.000000 18 C 2.239280 1.373337 0.000000 19 C 7.758969 6.635053 5.716828 0.000000 20 C 3.605438 2.543363 1.472399 4.244546 0.000000 21 C 4.739409 3.042062 2.509608 3.728199 1.405616 22 C 5.995618 4.422774 3.783525 2.459357 2.430256 23 C 6.342978 5.226991 4.283927 1.432920 2.811631 24 C 5.549843 4.957261 3.771825 2.460934 2.429750 25 C 4.163300 3.773636 2.491627 3.730633 1.405224 26 C 3.876203 6.263362 5.776050 10.311641 6.779712 27 C 4.903602 7.279124 6.600957 10.575348 7.415872 28 C 6.160274 8.572533 7.957183 11.920802 8.801583 29 C 6.600904 9.015120 8.588138 12.955506 9.583094 30 C 5.881068 8.222843 7.977944 12.750688 9.107301 31 C 4.529851 6.853010 6.613866 11.495040 7.765691 32 H 6.748640 7.916152 6.997736 8.719134 7.046659 33 H 5.728231 7.641442 7.203040 11.202598 8.036182 34 H 2.513358 4.260377 3.235727 7.106030 3.817608 35 H 2.123486 4.279241 4.344669 9.821334 5.712831 36 H 3.505944 1.079792 2.212327 6.627809 2.942501 37 H 4.849818 2.754362 2.735090 4.593135 2.164006 38 H 6.886411 5.087860 4.658384 2.677272 3.413810 39 H 6.188582 5.896031 4.641153 2.680488 3.412941 40 H 3.777339 4.040713 2.689332 4.604586 2.152867 41 H 4.935830 7.197749 6.344037 9.831596 6.973294 42 H 7.667161 10.083732 9.667060 13.976890 10.656393 43 H 6.514945 8.766091 8.664215 13.630110 9.868473 44 H 3.386713 5.126409 4.983580 9.832318 6.087890 45 H 2.560932 3.911275 3.503333 8.069811 4.428048 46 H 2.772642 4.832735 4.217995 8.603052 5.111548 47 H 2.706837 4.529582 4.431709 9.474022 5.616392 48 H 3.444940 5.739971 5.429843 10.268026 6.549898 21 22 23 24 25 21 C 0.000000 22 C 1.387842 0.000000 23 C 2.418453 1.405419 0.000000 24 C 2.791961 2.428368 1.404353 0.000000 25 C 2.418039 2.793542 2.419362 1.388905 0.000000 26 C 8.054178 9.093951 9.049864 7.936473 6.726684 27 C 8.747666 9.654746 9.412377 8.187556 7.103772 28 C 10.134104 11.043235 10.780742 9.537536 8.476590 29 C 10.877336 11.886384 11.752646 10.566047 9.423688 30 C 10.336224 11.444622 11.473419 10.381010 9.150342 31 C 8.972440 10.103566 10.189965 9.146287 7.884260 32 H 7.834130 8.252457 7.940662 7.153053 6.674862 33 H 9.070887 10.015132 10.043369 9.116035 8.073594 34 H 5.148693 6.027483 5.858759 4.727745 3.549179 35 H 6.822494 8.091688 8.418758 7.551150 6.174302 36 H 2.939976 4.265100 5.291637 5.297649 4.297411 37 H 1.084982 2.135881 3.396054 3.876654 3.406044 38 H 2.150642 1.084559 2.158680 3.409940 3.878059 39 H 3.876520 3.410235 2.157869 1.084572 2.150707 40 H 3.398969 3.877047 3.402051 2.146263 1.083522 41 H 8.323259 9.115391 8.740087 7.462502 6.480843 42 H 11.956320 12.954707 12.793605 11.587921 10.467109 43 H 11.048971 12.209941 12.324093 11.279669 10.016318 44 H 7.055952 8.206762 8.514765 7.730929 6.500045 45 H 5.378666 6.471335 6.761016 6.029807 4.842472 46 H 6.473662 7.459022 7.335617 6.169454 4.939216 47 H 6.823086 7.977815 8.128700 7.151789 5.838615 48 H 7.862341 8.963176 8.960153 7.837535 6.555266 26 27 28 29 30 26 C 0.000000 27 C 1.398002 0.000000 28 C 2.413116 1.389584 0.000000 29 C 2.832458 2.435898 1.389670 0.000000 30 C 2.450534 2.795527 2.389646 1.394593 0.000000 31 C 1.398305 2.385159 2.727735 2.398763 1.387518 32 H 5.614089 5.559913 6.380301 7.170604 7.213306 33 H 3.043181 3.473749 3.856432 3.891536 3.500503 34 H 3.210533 3.628369 5.017534 5.901091 5.656625 35 H 2.760865 4.045554 5.002452 5.055062 4.096646 36 H 7.316337 8.353721 9.641699 10.052924 9.215633 37 H 8.358113 9.190484 10.560693 11.188762 10.524006 38 H 10.072309 10.677442 12.066397 12.878943 12.391333 39 H 8.157169 8.224192 9.523940 10.647008 10.603456 40 H 5.906881 6.169694 7.523401 8.521541 8.339906 41 H 2.150449 1.081449 2.148977 3.409427 3.876809 42 H 3.915779 3.409221 2.147432 1.083647 2.170203 43 H 3.415507 3.878813 3.388972 2.170863 1.083973 44 H 2.733500 3.973496 4.902810 4.954585 4.024432 45 H 3.466013 4.491153 5.710685 6.128789 5.424113 46 H 3.342916 3.695074 4.800177 5.512649 5.283660 47 H 4.029727 4.760345 5.691181 6.022675 5.463380 48 H 2.683988 3.213236 3.975204 4.304796 3.920080 31 32 33 34 35 31 C 0.000000 32 H 6.485718 0.000000 33 H 3.047039 4.167451 0.000000 34 H 4.450369 4.855894 4.844428 0.000000 35 H 2.821624 7.141455 4.805039 3.538995 0.000000 36 H 7.849160 8.719633 8.573872 5.297094 5.226364 37 H 9.140458 8.324601 9.276354 5.688189 6.840775 38 H 11.036494 9.019157 10.867309 7.053112 8.963946 39 H 9.443099 7.170923 9.364181 4.998709 8.085083 40 H 7.129638 6.297190 7.466268 2.753146 5.626112 41 H 3.373407 5.184861 4.019109 3.191378 4.534385 42 H 3.394549 7.943914 4.653976 6.953864 6.063809 43 H 2.135922 8.014847 4.051412 6.574123 4.562679 44 H 2.791904 5.177575 2.741683 3.623980 2.605506 45 H 4.101782 4.599712 3.821418 2.525861 3.063236 46 H 4.282059 7.317104 6.162946 2.698084 3.063315 47 H 4.465167 8.551773 6.812276 3.958396 2.528187 48 H 3.114525 7.831993 5.679060 3.790947 2.480885 36 37 38 39 40 36 H 0.000000 37 H 2.320112 0.000000 38 H 4.727839 2.462114 0.000000 39 H 6.311883 4.961161 4.304304 0.000000 40 H 4.766591 4.301730 4.961573 2.477377 0.000000 41 H 8.273429 8.877242 10.160161 7.395162 5.500858 42 H 11.117525 12.272328 13.951654 11.628903 9.546046 43 H 9.708709 11.151836 13.124134 11.556273 9.249638 44 H 6.017185 7.076472 9.016773 8.240559 6.056079 45 H 4.816750 5.495437 7.296024 6.594656 4.525002 46 H 5.846370 6.912923 8.486347 6.391182 4.054931 47 H 5.425644 7.014999 8.911047 7.564482 5.173436 48 H 6.740496 8.147010 9.955387 8.097683 5.711966 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.462306 5.951483 4.498759 0.000000 45 H 4.572125 7.184375 6.067683 1.775074 0.000000 46 H 3.533200 6.475418 6.117900 4.772185 4.395158 47 H 4.927773 6.944669 6.044634 4.952752 4.849608 48 H 3.563756 5.208220 4.622222 4.450518 4.753313 46 47 48 46 H 0.000000 47 H 1.778627 0.000000 48 H 1.773141 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319397 0.0727051 0.0650465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9843979472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9257670198 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000516 -0.000242 0.000370 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157193 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000771 -0.000011405 0.000009990 2 9 -0.000000722 -0.000000149 0.000002004 3 9 -0.000002083 0.000001220 0.000002486 4 8 -0.000001895 0.000002397 0.000023766 5 7 -0.000012948 0.000015522 -0.000002407 6 7 0.000006736 -0.000011888 -0.000008897 7 7 -0.000003197 -0.000001956 -0.000000746 8 7 0.000000704 -0.000012160 -0.000004979 9 7 -0.015868422 0.009272177 -0.014472846 10 6 0.000000653 -0.000000681 0.000000863 11 6 -0.000002339 0.000007634 0.000002435 12 6 0.000002983 0.000000197 -0.000005736 13 6 0.000005608 -0.000010095 0.000001811 14 6 -0.000009018 0.000003490 -0.000008859 15 6 -0.000003180 -0.000001581 -0.000000453 16 6 0.000009619 0.000003804 0.000002457 17 6 -0.000012544 0.000009671 0.000004024 18 6 0.000021467 -0.000007749 0.000002854 19 6 0.015523201 -0.009070497 0.014159811 20 6 -0.000044099 0.000025442 -0.000040657 21 6 0.000029635 -0.000037343 0.000072345 22 6 -0.000235820 0.000098161 0.000091357 23 6 0.000446437 -0.000261764 0.000410307 24 6 0.000043077 0.000016480 -0.000268750 25 6 0.000076592 -0.000021349 0.000025862 26 6 0.000016425 0.000004879 0.000001857 27 6 -0.000002076 -0.000006004 -0.000001478 28 6 0.000003347 -0.000000563 -0.000001665 29 6 0.000000598 0.000001775 0.000000920 30 6 -0.000000579 -0.000002220 -0.000001072 31 6 0.000001565 0.000000135 -0.000000643 32 1 -0.000000796 0.000000785 0.000000746 33 1 -0.000001462 0.000002738 0.000002086 34 1 -0.000003011 -0.000007015 -0.000010806 35 1 0.000005110 0.000006503 -0.000002513 36 1 -0.000001021 0.000004904 0.000002630 37 1 0.000004033 -0.000006920 0.000006038 38 1 0.000004036 -0.000000729 -0.000010450 39 1 -0.000008632 0.000003379 0.000006598 40 1 0.000006369 -0.000004334 0.000003280 41 1 0.000001381 0.000001719 0.000000202 42 1 -0.000000267 -0.000001190 -0.000000341 43 1 0.000000490 0.000000152 0.000000009 44 1 -0.000011281 -0.000013085 0.000001278 45 1 0.000014530 0.000008186 0.000005240 46 1 0.000003593 0.000003155 -0.000004620 47 1 0.000003579 -0.000004193 0.000003342 48 1 -0.000005603 0.000000365 0.000001322 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868422 RMS 0.002727935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393155 RMS 0.001451272 Search for a local minimum. Step number 209 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311992 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 0.00001 0.00000 0.00002 0.00002 3.31653 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58096 0.00000 0.00000 0.00000 0.00000 2.58096 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55919 0.00000 0.00000 0.00000 0.00000 2.55919 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50379 R11 2.57879 0.00000 0.00000 0.00000 0.00000 2.57879 R12 2.49802 -0.00000 0.00000 -0.00000 -0.00000 2.49801 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61739 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94979 0.00000 0.00000 0.00000 0.00000 2.94979 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91131 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78243 -0.00003 0.00000 -0.00007 -0.00007 2.78236 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65623 0.00007 0.00000 0.00015 0.00015 2.65637 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86817 0.00000 0.00000 0.00001 0.00001 1.86817 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A5 2.26492 0.00000 0.00000 0.00000 0.00000 2.26492 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96725 -0.00001 0.00000 -0.00001 -0.00001 1.96723 A9 2.01419 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95473 0.00000 0.00000 0.00000 0.00000 1.95473 A16 1.90931 0.00000 0.00000 0.00000 0.00000 1.90931 A17 1.85679 -0.00000 0.00000 -0.00000 -0.00000 1.85679 A18 1.92415 -0.00000 0.00000 -0.00000 -0.00000 1.92415 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92499 0.00000 0.00000 0.00000 0.00000 1.92499 A23 1.86772 0.00000 0.00000 0.00000 0.00000 1.86772 A24 1.91652 -0.00000 0.00000 -0.00000 -0.00000 1.91652 A25 1.90698 0.00000 0.00000 0.00000 0.00000 1.90699 A26 1.92871 -0.00000 0.00000 -0.00001 -0.00001 1.92871 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92620 0.00000 0.00000 0.00001 0.00001 1.92621 A29 1.88482 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91503 -0.00000 0.00000 -0.00001 -0.00001 1.91503 A31 1.90624 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89262 -0.00000 0.00000 -0.00000 -0.00000 1.89262 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 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2.09614 A58 2.09968 -0.00000 0.00000 -0.00001 -0.00001 2.09968 A59 2.08735 0.00001 0.00000 0.00002 0.00002 2.08737 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09476 A61 2.08863 0.00002 0.00000 0.00004 0.00004 2.08867 A62 2.09970 0.00002 0.00000 0.00005 0.00005 2.09975 A63 2.10873 0.00001 0.00000 0.00003 0.00003 2.10876 A64 2.08064 0.00000 0.00000 0.00000 0.00000 2.08064 A65 2.09380 -0.00001 0.00000 -0.00003 -0.00003 2.09377 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13486 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 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0.00000 0.01296 D29 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 D30 0.90294 0.00001 0.00000 0.00003 0.00003 0.90296 D31 3.02358 0.00001 0.00000 0.00003 0.00003 3.02361 D32 -1.14160 0.00001 0.00000 0.00002 0.00002 -1.14157 D33 3.03321 0.00001 0.00000 0.00003 0.00003 3.03324 D34 -1.12933 0.00001 0.00000 0.00003 0.00003 -1.12930 D35 0.98868 0.00001 0.00000 0.00003 0.00003 0.98870 D36 -1.15556 0.00001 0.00000 0.00003 0.00003 -1.15553 D37 0.96508 0.00001 0.00000 0.00003 0.00003 0.96511 D38 3.08309 0.00001 0.00000 0.00003 0.00003 3.08311 D39 -1.01848 -0.00000 0.00000 -0.00000 -0.00000 -1.01848 D40 1.10912 -0.00000 0.00000 -0.00000 -0.00000 1.10912 D41 -3.10799 -0.00000 0.00000 -0.00000 -0.00000 -3.10799 D42 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D43 -1.00753 -0.00000 0.00000 -0.00000 -0.00000 -1.00753 D44 1.05855 -0.00000 0.00000 -0.00000 -0.00000 1.05855 D45 1.04315 -0.00000 0.00000 -0.00000 -0.00000 1.04315 D46 -3.11244 -0.00000 0.00000 -0.00000 -0.00000 -3.11244 D47 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0.00900 D84 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D85 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D86 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D87 -3.11403 -0.00000 0.00000 -0.00000 -0.00000 -3.11403 D88 0.01748 -0.00000 0.00000 -0.00000 -0.00000 0.01748 D89 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D90 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D91 0.00963 -0.00000 0.00000 -0.00000 -0.00000 0.00963 D92 -3.12907 -0.00000 0.00000 -0.00000 -0.00000 -3.12908 D93 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D94 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D95 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D96 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D97 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13944 -0.00000 0.00000 -0.00000 -0.00000 3.13944 D100 0.00424 0.00000 0.00000 0.00000 0.00000 0.00424 D101 -3.10833 -0.00000 0.00000 -0.00000 -0.00000 -3.10833 D102 0.02092 -0.00000 0.00000 -0.00001 -0.00001 0.02091 D103 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D104 3.12814 -0.00000 0.00000 -0.00000 -0.00000 3.12814 D105 -0.02608 0.00000 0.00000 0.00000 0.00000 -0.02608 D106 3.10575 0.00000 0.00000 0.00001 0.00001 3.10575 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00236 -0.00000 0.00000 -0.00000 -0.00000 0.00236 D111 0.01288 0.00000 0.00000 0.00000 0.00000 0.01288 D112 -3.12682 -0.00000 0.00000 -0.00000 -0.00000 -3.12682 D113 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D114 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D115 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D116 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D119 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D120 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D121 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D122 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D123 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032674 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.635765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012214 7.923164 6.659572 2 9 0 -2.050134 10.792521 2.835473 3 9 0 2.376095 9.527660 -0.064920 4 8 0 1.080870 8.396689 4.428037 5 7 0 1.117120 11.147225 5.106370 6 7 0 2.113218 10.852986 5.985697 7 7 0 2.784051 12.456442 4.520094 8 7 0 -0.511797 7.354748 6.482182 9 7 0 3.779737 4.328619 12.021201 10 6 0 3.082261 11.666263 5.591971 11 6 0 1.543636 12.096033 4.239256 12 6 0 -0.120046 10.396066 5.122051 13 6 0 -0.069547 9.166179 4.162136 14 6 0 -1.364875 8.292615 4.346306 15 6 0 -1.340149 7.063951 3.417206 16 6 0 -1.495713 7.844012 5.779743 17 6 0 -2.217700 7.247634 8.039853 18 6 0 -0.890969 7.016520 7.770682 19 6 0 3.001525 4.783359 11.311401 20 6 0 0.107988 6.452421 8.693575 21 6 0 -0.129719 6.385985 10.077430 22 6 0 0.812193 5.838654 10.937148 23 6 0 2.026832 5.348525 10.426994 24 6 0 2.278896 5.419962 9.047065 25 6 0 1.328328 5.966115 8.194435 26 6 0 0.044485 9.657041 2.719401 27 6 0 1.171748 9.351300 1.951150 28 6 0 1.279187 9.837899 0.653991 29 6 0 0.299139 10.633439 0.072780 30 6 0 -0.830355 10.946883 0.828350 31 6 0 -0.934659 10.457070 2.122340 32 1 0 4.036445 11.695998 6.099406 33 1 0 0.924034 12.479570 3.441103 34 1 0 0.969030 8.013605 5.317827 35 1 0 -2.228941 8.913766 4.098316 36 1 0 -2.763931 7.040305 8.947929 37 1 0 -1.050786 6.783076 10.491108 38 1 0 0.621396 5.794648 12.003872 39 1 0 3.217122 5.045302 8.652564 40 1 0 1.521331 6.015500 7.129388 41 1 0 1.961634 8.745991 2.374486 42 1 0 0.425086 10.994300 -0.941225 43 1 0 -1.629444 11.562957 0.432237 44 1 0 -0.946848 11.053915 4.849682 45 1 0 -0.261147 10.057222 6.148645 46 1 0 -0.443385 6.472635 3.611915 47 1 0 -2.221454 6.438630 3.583127 48 1 0 -1.328937 7.377609 2.370606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876735 0.000000 3 F 8.765105 5.440924 0.000000 4 O 4.685863 4.251994 4.810755 0.000000 5 N 5.464285 3.913347 5.563295 2.833178 0.000000 6 N 5.942055 5.221213 6.199641 3.086331 1.360883 7 N 7.663202 5.382929 5.455873 4.403509 2.199188 8 N 2.570340 5.242447 7.478369 2.800311 4.350760 9 N 9.370081 12.654921 13.231575 9.027138 10.069648 10 C 7.231403 5.890941 6.088736 4.006298 2.089734 11 C 6.635250 4.072460 5.080891 3.732952 1.354267 12 C 4.104126 3.018419 5.821470 2.433385 1.447434 13 C 4.054820 2.885784 4.896921 1.409353 2.494854 14 C 2.863812 3.000288 5.914314 2.449323 3.858341 15 C 3.747931 3.839887 5.657343 2.942670 5.056142 16 C 1.755033 4.203548 7.210108 2.961645 4.265154 17 C 1.729962 6.299196 9.591079 5.024550 5.910427 18 C 2.560517 6.321244 8.853032 4.119015 5.309774 19 C 8.225749 11.552949 12.341808 8.007857 9.085823 20 C 4.004487 7.603376 9.555764 4.787640 5.993961 21 C 4.727943 8.692036 10.909467 6.117523 6.995387 22 C 6.104828 9.918208 11.708973 6.998875 7.891253 23 C 6.798104 10.192642 11.299001 6.795119 7.922218 24 C 6.321550 9.283791 9.995544 5.624197 7.048428 25 C 5.002614 7.964086 9.055350 4.489396 6.035284 26 C 5.279649 2.385418 3.633949 2.362629 3.011447 27 C 6.458665 3.638636 2.355014 2.656032 3.630942 28 C 7.625572 4.093232 1.347697 4.044730 4.643736 29 C 7.854711 3.629995 2.357001 4.958065 5.125436 30 C 6.921455 2.353770 3.618486 4.807703 4.704705 31 C 5.596730 1.365786 4.075414 3.691038 3.686536 32 H 8.014466 6.965341 6.742208 4.734378 3.132049 33 H 6.827403 3.472549 4.807749 4.203398 2.141387 34 H 4.202234 4.795812 5.765948 0.975186 3.144236 35 H 2.855668 2.270786 6.238249 3.366145 4.147365 36 H 2.465291 7.207686 10.669500 6.087010 6.832782 37 H 4.452827 8.699603 11.432671 6.626352 7.262301 38 H 6.804061 10.778466 12.754218 8.023404 8.744790 39 H 7.145539 9.726924 9.838362 5.800172 7.363352 40 H 4.940946 7.349354 8.051332 3.627860 5.530876 41 H 6.616507 4.527149 2.594896 2.261598 3.733941 42 H 8.889265 4.520053 2.593333 6.000550 6.088982 43 H 7.344375 2.558534 4.520392 5.773861 5.437276 44 H 4.164499 2.311407 6.125742 3.369017 2.081960 45 H 3.519037 3.836437 6.770810 2.742055 2.043052 46 H 4.241596 4.673962 5.549933 2.586773 5.149793 47 H 3.506231 4.420940 6.632330 3.931057 5.969691 48 H 4.639643 3.521059 4.927653 3.328470 5.260951 6 7 8 9 10 6 N 0.000000 7 N 2.273561 0.000000 8 N 4.401689 6.382765 0.000000 9 N 9.042785 11.104932 7.632527 0.000000 10 C 1.324947 1.364637 5.683211 9.780720 0.000000 11 C 2.218028 1.321890 5.633410 11.220140 2.093301 12 C 2.437648 3.611272 3.354555 9.981007 3.476924 13 C 3.306834 4.370010 2.976488 9.999194 4.269513 14 C 4.619549 5.880582 2.483808 10.054070 5.719283 15 C 5.734080 6.877816 3.188229 10.379018 6.743041 16 C 4.703267 6.416978 1.304182 8.896301 5.966800 17 C 5.997914 8.033548 2.312556 7.767950 7.321611 18 C 5.189391 7.325629 1.385063 6.863471 6.492568 19 C 8.123582 10.249163 6.502064 1.147266 8.949456 20 C 5.542429 7.786368 2.467507 5.391231 6.756507 21 C 6.459655 8.730663 3.743033 4.826474 7.636589 22 C 7.166105 9.426660 4.888580 3.501670 8.227099 23 C 7.073307 9.272936 5.102070 2.579609 8.025284 24 C 6.238363 8.382166 4.255584 3.505573 7.183268 25 C 5.419971 7.598964 2.871615 4.830626 6.506980 26 C 4.047051 4.310958 4.446181 11.351990 4.638611 27 C 4.406698 4.340611 5.229798 11.551401 4.718547 28 C 5.491183 4.905929 6.583424 12.877049 5.565756 29 C 6.188834 5.410797 7.244851 13.950989 6.266894 30 C 5.938994 5.382534 6.706021 13.796169 6.206299 31 C 4.936783 4.855462 5.367628 12.560689 5.443908 32 H 2.102951 2.154297 6.299165 9.455783 1.081130 33 H 3.245750 2.150446 6.129729 12.174199 3.153672 34 H 3.133257 4.865129 1.995662 8.149504 4.228807 35 H 5.116358 6.152929 3.325948 10.949881 6.165721 36 H 6.862793 8.928626 3.354234 7.721259 8.175567 37 H 6.846446 9.085487 4.085194 5.630231 8.057862 38 H 8.001921 10.250049 5.848684 3.482048 9.035717 39 H 6.485366 8.496461 4.893765 3.489683 7.295377 40 H 5.005959 7.063187 2.519142 5.645866 6.060633 41 H 4.183688 4.364338 4.992653 10.764654 4.487316 42 H 7.131058 6.126057 8.320520 14.956921 7.084826 43 H 6.734426 6.081762 7.453857 14.693501 6.988111 44 H 3.270306 3.999414 4.066714 10.908754 4.142425 45 H 2.509462 4.204957 2.734490 9.145084 3.751969 46 H 5.599869 6.859088 3.003537 9.651304 6.582141 47 H 6.636886 7.883340 3.488082 10.567286 7.713170 48 H 6.082397 6.879790 4.192051 11.337058 6.944668 11 12 13 14 15 11 C 0.000000 12 C 2.537135 0.000000 13 C 3.345497 1.560964 0.000000 14 C 4.789247 2.564349 1.573184 0.000000 15 C 5.857801 3.936768 2.566849 1.540602 0.000000 16 C 5.448892 2.972876 2.529571 1.507682 2.492846 17 C 7.217975 4.777692 4.830327 3.932122 4.708789 18 C 6.648287 4.362441 4.279879 3.685018 4.376844 19 C 10.276959 8.919346 8.930430 8.938282 9.293522 20 C 7.331603 5.325422 5.284878 4.945138 5.505556 21 C 8.336009 6.374686 6.536344 6.164952 6.803187 22 C 9.195192 7.446773 7.599386 7.362116 7.917288 23 C 9.167903 7.630804 7.630055 7.559505 7.963441 24 C 8.259877 6.776597 6.588767 6.605024 6.891698 25 C 7.298335 5.582275 5.334219 5.241569 5.581033 26 C 3.241310 2.519118 1.528212 2.548485 3.021302 27 C 3.592671 3.579788 2.542350 3.645826 3.700124 28 C 4.245377 4.715185 3.818033 4.797099 4.710740 29 C 4.587752 5.072199 4.360231 5.148924 5.158846 30 C 4.311688 4.386776 3.855368 4.439241 4.694595 31 C 3.648215 3.108952 2.564291 3.133046 3.654362 32 H 3.135967 4.463347 5.197323 6.620471 7.586687 33 H 1.080766 2.873444 3.533505 4.856860 5.869926 34 H 4.261421 2.626888 1.934604 2.543387 3.137916 35 H 4.937512 2.773568 2.175033 1.092674 2.162331 36 H 8.141690 5.734858 5.889215 4.969966 5.711095 37 H 8.604894 6.538099 6.833586 6.335294 7.085387 38 H 10.042272 8.311572 8.563728 8.295989 8.898855 39 H 8.484730 7.227163 6.924432 7.076976 7.228598 40 H 6.732477 5.090470 4.611101 4.610964 4.802876 41 H 3.856795 3.821682 2.738237 3.893493 3.849454 42 H 5.413164 6.117056 5.443435 6.201697 6.128590 43 H 4.984576 5.063030 4.699997 5.107354 5.406920 44 H 2.767876 1.091124 2.192242 2.837765 4.257521 45 H 3.325622 1.090238 2.185608 2.753267 4.193408 46 H 5.997034 4.216441 2.774469 2.168134 1.091674 47 H 6.827343 4.737668 3.522141 2.180236 1.093277 48 H 5.831556 4.259454 2.827477 2.177594 1.092647 16 17 18 19 20 16 C 0.000000 17 C 2.446431 0.000000 18 C 2.239262 1.373347 0.000000 19 C 7.758350 6.634455 5.716224 0.000000 20 C 3.605385 2.543333 1.472364 4.243976 0.000000 21 C 4.739398 3.042010 2.509614 3.727705 1.405693 22 C 5.995558 4.422646 3.783469 2.459042 2.430274 23 C 6.342927 5.226960 4.283897 1.432345 2.811635 24 C 5.549693 4.957241 3.771763 2.460624 2.429767 25 C 4.163225 3.773658 2.491625 3.730145 1.405298 26 C 3.876207 6.263380 5.776059 10.311126 6.779703 27 C 4.903610 7.279153 6.600980 10.574897 7.415887 28 C 6.160275 8.572552 7.957201 11.920369 8.801595 29 C 6.600895 9.015120 8.588140 12.955034 9.583087 30 C 5.881054 8.222830 7.977931 12.750164 9.107273 31 C 4.529840 6.853001 6.613853 11.494493 7.765659 32 H 6.748685 7.916287 6.997863 8.718975 7.046814 33 H 5.728247 7.641476 7.203083 11.202197 8.036226 34 H 2.513382 4.260444 3.235780 7.105522 3.817638 35 H 2.123486 4.279232 4.344649 9.820724 5.712780 36 H 3.505955 1.079794 2.212343 6.627239 2.942486 37 H 4.849794 2.754297 2.735097 4.592709 2.164074 38 H 6.886350 5.087738 4.658339 2.677169 3.413842 39 H 6.188432 5.896013 4.641102 2.680394 3.412972 40 H 3.777242 4.040725 2.689329 4.604169 2.152933 41 H 4.935847 7.197797 6.344079 9.831188 6.973331 42 H 7.667150 10.083728 9.667060 13.976432 10.656387 43 H 6.514925 8.766064 8.664191 13.629564 9.868432 44 H 3.386701 5.126406 4.983565 9.831752 6.087852 45 H 2.560964 3.911336 3.503362 8.069244 4.428038 46 H 2.772643 4.832748 4.217995 8.602508 5.111526 47 H 2.706829 4.529559 4.431677 9.473418 5.616331 48 H 3.444933 5.739961 5.429827 10.267465 6.549860 21 22 23 24 25 21 C 0.000000 22 C 1.387763 0.000000 23 C 2.418518 1.405642 0.000000 24 C 2.792181 2.428771 1.404580 0.000000 25 C 2.418234 2.793763 2.419431 1.388828 0.000000 26 C 8.054237 9.093999 9.049862 7.936294 6.726602 27 C 8.747761 9.654849 9.412402 8.187381 7.103703 28 C 10.134196 11.043340 10.780772 9.537362 8.476522 29 C 10.877398 11.886449 11.752659 10.565868 9.423609 30 C 10.336254 11.444638 11.473408 10.380827 9.150254 31 C 8.972464 10.103568 10.189943 9.146104 7.884169 32 H 7.834400 8.252759 7.940842 7.153062 6.674923 33 H 9.070998 10.015237 10.043438 9.115949 8.073581 34 H 5.148807 6.027584 5.858770 4.727573 3.549110 35 H 6.822478 8.091627 8.418712 7.550985 6.174220 36 H 2.939895 4.264930 5.291613 5.297683 4.297466 37 H 1.084978 2.135785 3.396142 3.876870 3.406217 38 H 2.150589 1.084546 2.158893 3.410337 3.878268 39 H 3.876727 3.410632 2.158086 1.084559 2.150656 40 H 3.399143 3.877265 3.402146 2.146172 1.083519 41 H 8.323384 9.115536 8.740132 7.462334 6.480786 42 H 11.956384 12.954778 12.793622 11.587743 10.467032 43 H 11.048980 12.209930 12.324070 11.279485 10.016225 44 H 7.055964 8.206730 8.514732 7.730775 6.499962 45 H 5.378718 6.471332 6.760987 6.029663 4.842400 46 H 6.473699 7.459051 7.335592 6.169262 4.939131 47 H 6.823056 7.977757 8.128640 7.151605 5.838525 48 H 7.862352 8.963172 8.960121 7.837343 6.555178 26 27 28 29 30 26 C 0.000000 27 C 1.398002 0.000000 28 C 2.413114 1.389584 0.000000 29 C 2.832455 2.435898 1.389670 0.000000 30 C 2.450532 2.795529 2.389647 1.394593 0.000000 31 C 1.398303 2.385160 2.727735 2.398762 1.387518 32 H 5.614047 5.559867 6.380247 7.170544 7.213248 33 H 3.043211 3.473816 3.856495 3.891567 3.500499 34 H 3.210527 3.628365 5.017531 5.901085 5.656616 35 H 2.760857 4.045546 5.002436 5.055038 4.096619 36 H 7.316356 8.353752 9.641719 10.052923 9.215618 37 H 8.358153 9.190556 10.560757 11.188796 10.524009 38 H 10.072353 10.677540 12.066497 12.879002 12.391343 39 H 8.156971 8.223996 9.523746 10.646811 10.603256 40 H 5.906766 6.169596 7.523306 8.521433 8.339786 41 H 2.150450 1.081449 2.148977 3.409428 3.876810 42 H 3.915776 3.409221 2.147432 1.083646 2.170202 43 H 3.415505 3.878815 3.388973 2.170863 1.083973 44 H 2.733513 3.973516 4.902831 4.954601 4.024442 45 H 3.466016 4.491155 5.710687 6.128791 5.424115 46 H 3.342909 3.695065 4.800164 5.512631 5.283642 47 H 4.029724 4.760338 5.691165 6.022653 5.463359 48 H 2.683982 3.213227 3.975186 4.304772 3.920057 31 32 33 34 35 31 C 0.000000 32 H 6.485667 0.000000 33 H 3.047029 4.167453 0.000000 34 H 4.450359 4.855916 4.844478 0.000000 35 H 2.821602 7.141445 4.805012 3.538999 0.000000 36 H 7.849151 8.719786 8.573903 5.297164 5.226357 37 H 9.140459 8.324889 9.276450 5.688295 6.840736 38 H 11.036492 9.019490 10.867418 7.053213 8.963879 39 H 9.442899 7.170889 9.364076 4.998520 8.084910 40 H 7.129513 6.297199 7.466218 2.753037 5.626001 41 H 3.373408 5.184825 4.019191 3.191380 4.534386 42 H 3.394548 7.943851 4.654006 6.953859 6.063782 43 H 2.135921 8.014787 4.051383 6.574113 4.562647 44 H 2.791910 5.177576 2.741676 3.623981 2.605485 45 H 4.101783 4.599707 3.821414 2.525859 3.063258 46 H 4.282045 7.317104 6.162977 2.698082 3.063318 47 H 4.465154 8.551776 6.812285 3.958399 2.528196 48 H 3.114510 7.831970 5.679072 3.790944 2.480880 36 37 38 39 40 36 H 0.000000 37 H 2.320007 0.000000 38 H 4.727673 2.462039 0.000000 39 H 6.311915 4.961365 4.304715 0.000000 40 H 4.766633 4.301874 4.961779 2.477308 0.000000 41 H 8.273480 8.877345 10.160301 7.394971 5.500776 42 H 11.117520 12.272361 13.951718 11.628706 9.545941 43 H 9.708678 11.151816 13.124115 11.556072 9.249513 44 H 6.017182 7.076480 9.016746 8.240387 6.055956 45 H 4.816815 5.495503 7.296033 6.594490 4.524887 46 H 5.846386 6.912931 8.486364 6.390988 4.054837 47 H 5.425623 7.014934 8.910974 7.564302 5.173340 48 H 6.740486 8.146986 9.955369 8.097487 5.711863 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462328 5.951500 4.498764 0.000000 45 H 4.572127 7.184377 6.067684 1.775075 0.000000 46 H 3.533199 6.475398 6.117881 4.772177 4.395165 47 H 4.927774 6.944643 6.044610 4.952741 4.849628 48 H 3.563754 5.208193 4.622198 4.450510 4.753323 46 47 48 46 H 0.000000 47 H 1.778627 0.000000 48 H 1.773141 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320811 0.0727573 0.0650972 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8555522273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7969070828 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000556 0.000231 -0.000352 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120196 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002353 0.000004179 -0.000022488 2 9 0.000002049 0.000001765 -0.000003112 3 9 0.000005429 -0.000000484 -0.000003271 4 8 0.000002667 0.000011657 0.000010437 5 7 -0.000006090 0.000017896 -0.000001976 6 7 0.000005288 -0.000007240 -0.000013387 7 7 0.000005069 0.000002244 -0.000000385 8 7 -0.000007304 -0.000001202 0.000000413 9 7 0.027138372 -0.015853997 0.024749544 10 6 -0.000001925 0.000000049 -0.000001502 11 6 -0.000005752 0.000001795 0.000006871 12 6 -0.000003367 -0.000003966 -0.000003668 13 6 0.000000969 -0.000018913 0.000004136 14 6 -0.000007961 -0.000000469 -0.000005890 15 6 -0.000001490 0.000004097 -0.000003177 16 6 -0.000021873 0.000012710 0.000000860 17 6 0.000026084 -0.000002158 -0.000003455 18 6 -0.000037030 0.000006740 -0.000006990 19 6 -0.026548665 0.015512174 -0.024212330 20 6 0.000076382 -0.000038939 0.000069882 21 6 -0.000062797 0.000036677 -0.000128402 22 6 0.000403148 -0.000164727 -0.000155719 23 6 -0.000764249 0.000446111 -0.000701338 24 6 -0.000074383 -0.000029349 0.000460044 25 6 -0.000116607 0.000070108 -0.000039520 26 6 0.000019377 0.000005245 0.000004887 27 6 -0.000003456 -0.000003923 -0.000002789 28 6 -0.000004863 0.000001460 0.000003226 29 6 0.000002236 0.000001140 0.000000224 30 6 -0.000001484 -0.000001776 -0.000000667 31 6 -0.000000949 0.000000368 0.000001183 32 1 -0.000000470 0.000000844 0.000000691 33 1 -0.000001569 0.000002052 0.000002287 34 1 -0.000011162 -0.000016478 0.000004401 35 1 0.000005692 0.000004985 -0.000002745 36 1 0.000003286 0.000003683 -0.000001411 37 1 -0.000011112 0.000003201 -0.000010693 38 1 -0.000008415 0.000000562 0.000017769 39 1 0.000015237 -0.000004132 -0.000010547 40 1 -0.000011554 0.000003840 -0.000005430 41 1 0.000000483 0.000001315 0.000001736 42 1 -0.000000204 -0.000001063 -0.000000717 43 1 0.000000291 0.000000209 -0.000000165 44 1 -0.000010468 -0.000012600 0.000001758 45 1 0.000013314 0.000005408 0.000002937 46 1 0.000003538 0.000002892 -0.000003610 47 1 0.000003943 -0.000002686 0.000005109 48 1 -0.000005300 -0.000001304 -0.000003014 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138372 RMS 0.004665063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004831 RMS 0.002481827 Search for a local minimum. Step number 210 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312014 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 -0.00002 0.00000 -0.00002 -0.00002 3.31651 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58096 -0.00000 0.00000 -0.00000 -0.00000 2.58096 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55919 -0.00000 0.00000 -0.00000 -0.00000 2.55919 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50379 0.00000 0.00000 0.00000 0.00000 2.50379 R11 2.57879 -0.00000 0.00000 -0.00000 -0.00000 2.57879 R12 2.49801 0.00000 0.00000 0.00000 0.00000 2.49802 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61739 0.00000 0.00000 0.00000 0.00000 2.61740 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94979 -0.00000 0.00000 -0.00000 -0.00000 2.94979 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91131 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06296 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78236 0.00005 0.00000 0.00007 0.00007 2.78243 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65637 -0.00012 0.00000 -0.00014 -0.00014 2.65623 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86817 -0.00001 0.00000 -0.00001 -0.00001 1.86817 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10182 0.00000 0.00000 0.00001 0.00001 2.10182 A5 2.26492 -0.00000 0.00000 -0.00000 -0.00000 2.26492 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96723 0.00001 0.00000 0.00002 0.00002 1.96725 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95473 0.00000 0.00000 0.00000 0.00000 1.95474 A16 1.90931 -0.00000 0.00000 -0.00000 -0.00000 1.90931 A17 1.85679 0.00000 0.00000 0.00000 0.00000 1.85680 A18 1.92415 0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92499 -0.00000 0.00000 -0.00000 -0.00000 1.92499 A23 1.86772 0.00000 0.00000 0.00000 0.00000 1.86772 A24 1.91652 -0.00000 0.00000 -0.00000 -0.00000 1.91652 A25 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A26 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92621 -0.00001 0.00000 -0.00001 -0.00001 1.92620 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91503 0.00000 0.00000 0.00001 0.00001 1.91503 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90624 A32 1.89262 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16305 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93158 0.00001 0.00000 0.00002 0.00002 1.93160 A43 2.11021 -0.00001 0.00000 -0.00001 -0.00001 2.11020 A44 2.24108 -0.00001 0.00000 -0.00001 -0.00001 2.24107 A45 1.98854 -0.00002 0.00000 -0.00002 -0.00002 1.98852 A46 2.08396 0.00001 0.00000 0.00001 0.00001 2.08397 A47 2.21063 0.00001 0.00000 0.00001 0.00001 2.21064 A48 2.11817 0.00003 0.00000 0.00004 0.00004 2.11822 A49 2.09338 0.00004 0.00000 0.00005 0.00005 2.09343 A50 2.07163 -0.00007 0.00000 -0.00009 -0.00009 2.07154 A51 2.11034 -0.00002 0.00000 -0.00003 -0.00003 2.11031 A52 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A53 2.07640 0.00003 0.00000 0.00003 0.00003 2.07643 A54 2.09345 0.00007 0.00000 0.00009 0.00009 2.09354 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09968 0.00001 0.00000 0.00001 0.00001 2.09968 A59 2.08737 -0.00002 0.00000 -0.00002 -0.00002 2.08735 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10876 -0.00002 0.00000 -0.00003 -0.00003 2.10873 A64 2.08064 -0.00000 0.00000 -0.00000 -0.00000 2.08064 A65 2.09377 0.00002 0.00000 0.00003 0.00003 2.09380 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13486 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A72 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A82 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05063 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13964 0.00000 0.00000 0.00001 0.00001 3.13965 A85 3.14454 -0.00001 0.00000 -0.00001 -0.00001 3.14454 D1 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D2 3.13287 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D3 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D4 -3.10956 -0.00000 0.00000 -0.00000 -0.00000 -3.10956 D5 1.16472 0.00001 0.00000 0.00001 0.00001 1.16474 D6 -0.95085 0.00001 0.00000 0.00001 0.00001 -0.95084 D7 -3.04957 0.00001 0.00000 0.00001 0.00001 -3.04956 D8 0.01098 0.00000 0.00000 0.00000 0.00000 0.01098 D9 3.06147 -0.00000 0.00000 -0.00000 -0.00000 3.06147 D10 -0.01336 -0.00000 0.00000 -0.00000 -0.00000 -0.01336 D11 3.12859 0.00000 0.00000 0.00000 0.00000 3.12859 D12 -3.05271 0.00000 0.00000 0.00000 0.00000 -3.05271 D13 0.08923 0.00000 0.00000 0.00000 0.00000 0.08924 D14 -1.58784 0.00001 0.00000 0.00001 0.00001 -1.58782 D15 2.55661 0.00001 0.00000 0.00002 0.00002 2.55663 D16 0.50560 0.00001 0.00000 0.00001 0.00001 0.50562 D17 1.44199 0.00001 0.00000 0.00001 0.00001 1.44200 D18 -0.69675 0.00001 0.00000 0.00001 0.00001 -0.69674 D19 -2.74776 0.00001 0.00000 0.00001 0.00001 -2.74775 D20 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D21 3.12871 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D22 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D23 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D24 0.00916 0.00000 0.00000 0.00000 0.00000 0.00916 D25 -3.13280 -0.00000 0.00000 -0.00000 -0.00000 -3.13280 D26 -0.00682 0.00000 0.00000 0.00000 0.00000 -0.00682 D27 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13998 D28 0.01296 -0.00000 0.00000 -0.00000 -0.00000 0.01296 D29 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 D30 0.90296 0.00002 0.00000 0.00002 0.00002 0.90299 D31 3.02361 0.00001 0.00000 0.00002 0.00002 3.02363 D32 -1.14157 0.00002 0.00000 0.00002 0.00002 -1.14155 D33 3.03324 0.00001 0.00000 0.00002 0.00002 3.03326 D34 -1.12930 0.00001 0.00000 0.00001 0.00001 -1.12928 D35 0.98870 0.00001 0.00000 0.00002 0.00002 0.98872 D36 -1.15553 0.00001 0.00000 0.00002 0.00002 -1.15552 D37 0.96511 0.00001 0.00000 0.00001 0.00001 0.96513 D38 3.08311 0.00001 0.00000 0.00002 0.00002 3.08313 D39 -1.01848 -0.00000 0.00000 -0.00000 -0.00000 -1.01848 D40 1.10912 -0.00000 0.00000 -0.00000 -0.00000 1.10912 D41 -3.10799 -0.00000 0.00000 -0.00000 -0.00000 -3.10799 D42 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13513 D43 -1.00753 -0.00000 0.00000 -0.00000 -0.00000 -1.00753 D44 1.05855 -0.00000 0.00000 -0.00000 -0.00000 1.05855 D45 1.04315 -0.00000 0.00000 -0.00000 -0.00000 1.04314 D46 -3.11244 -0.00000 0.00000 -0.00000 -0.00000 -3.11244 D47 -1.04637 -0.00000 0.00000 -0.00000 -0.00000 -1.04637 D48 -0.03485 0.00000 0.00000 0.00000 0.00000 -0.03484 D49 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D50 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 D51 -1.06398 0.00000 0.00000 0.00000 0.00000 -1.06398 D52 -2.13119 0.00000 0.00000 0.00000 0.00000 -2.13118 D53 1.04662 0.00000 0.00000 0.00000 0.00000 1.04662 D54 0.99829 -0.00001 0.00000 -0.00001 -0.00001 0.99829 D55 3.09724 -0.00001 0.00000 -0.00001 -0.00001 3.09723 D56 -1.08907 -0.00001 0.00000 -0.00001 -0.00001 -1.08908 D57 -1.13581 -0.00000 0.00000 -0.00000 -0.00000 -1.13581 D58 0.96313 -0.00000 0.00000 -0.00000 -0.00000 0.96313 D59 3.06001 -0.00000 0.00000 -0.00000 -0.00000 3.06001 D60 3.07499 -0.00000 0.00000 -0.00000 -0.00000 3.07498 D61 -1.10926 -0.00000 0.00000 -0.00001 -0.00001 -1.10927 D62 0.98762 -0.00000 0.00000 -0.00001 -0.00001 0.98762 D63 2.35462 0.00001 0.00000 0.00001 0.00001 2.35463 D64 -0.79614 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13997 D120 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D121 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D122 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D123 -0.00807 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032640 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.384354D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012763 7.923615 6.658962 2 9 0 -2.050195 10.792921 2.834889 3 9 0 2.376200 9.527703 -0.065099 4 8 0 1.080498 8.396855 4.427746 5 7 0 1.116879 11.147410 5.106055 6 7 0 2.112908 10.853113 5.985437 7 7 0 2.783920 12.456539 4.519883 8 7 0 -0.512374 7.355048 6.481755 9 7 0 3.797010 4.317974 12.037809 10 6 0 3.082021 11.666338 5.591773 11 6 0 1.543500 12.096197 4.238971 12 6 0 -0.120335 10.396319 5.121652 13 6 0 -0.069839 9.166426 4.161746 14 6 0 -1.365241 8.292954 4.345812 15 6 0 -1.340525 7.064286 3.416717 16 6 0 -1.496216 7.844371 5.779242 17 6 0 -2.218364 7.248035 8.039303 18 6 0 -0.891636 7.016840 7.770235 19 6 0 3.000915 4.783237 11.311591 20 6 0 0.107253 6.452674 8.693217 21 6 0 -0.130487 6.386217 10.076987 22 6 0 0.811454 5.838787 10.936739 23 6 0 2.025919 5.348679 10.426765 24 6 0 2.278031 5.420107 9.047075 25 6 0 1.327559 5.966321 8.194250 26 6 0 0.044351 9.657278 2.719018 27 6 0 1.171658 9.351449 1.950868 28 6 0 1.279249 9.838030 0.653715 29 6 0 0.299313 10.633639 0.072411 30 6 0 -0.830225 10.947172 0.827879 31 6 0 -0.934681 10.457377 2.121863 32 1 0 4.036176 11.696016 6.099265 33 1 0 0.923966 12.479773 3.440785 34 1 0 0.968544 8.013772 5.317531 35 1 0 -2.229245 8.914161 4.097751 36 1 0 -2.764667 7.040744 8.947341 37 1 0 -1.051556 6.783337 10.490646 38 1 0 0.620602 5.794772 12.003465 39 1 0 3.216286 5.045394 8.652661 40 1 0 1.520685 6.015682 7.129222 41 1 0 1.961460 8.746084 2.374279 42 1 0 0.425377 10.994483 -0.941586 43 1 0 -1.629233 11.563304 0.431690 44 1 0 -0.947077 11.054216 4.849221 45 1 0 -0.261529 10.057484 6.148235 46 1 0 -0.443813 6.472913 3.611495 47 1 0 -2.221883 6.439025 3.582576 48 1 0 -1.329214 7.377938 2.370114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876780 0.000000 3 F 8.765102 5.440926 0.000000 4 O 4.685837 4.252008 4.810751 0.000000 5 N 5.464276 3.913338 5.563288 2.833192 0.000000 6 N 5.942061 5.221207 6.199598 3.086336 1.360881 7 N 7.663197 5.382890 5.455857 4.403540 2.199192 8 N 2.570334 5.242470 7.478341 2.800277 4.350749 9 N 9.397109 12.681029 13.252938 9.051506 10.093241 10 C 7.231407 5.890918 6.088689 4.006316 2.089735 11 C 6.635234 4.072422 5.080903 3.732980 1.354266 12 C 4.104111 3.018434 5.821474 2.433384 1.447438 13 C 4.054808 2.885800 4.896922 1.409352 2.494858 14 C 2.863809 3.000314 5.914315 2.449316 3.858342 15 C 3.747930 3.839905 5.657341 2.942664 5.056144 16 C 1.755022 4.203576 7.210100 2.961627 4.265151 17 C 1.729976 6.299239 9.591050 5.024502 5.910407 18 C 2.560536 6.321289 8.853003 4.118979 5.309764 19 C 8.226375 11.553549 12.342176 8.008342 9.086306 20 C 4.004542 7.603443 9.555733 4.787619 5.993966 21 C 4.728002 8.692083 10.909369 6.117440 6.995359 22 C 6.104959 9.918289 11.708841 6.998791 7.891238 23 C 6.798158 10.192696 11.298945 6.795103 7.922221 24 C 6.321640 9.283961 9.995684 5.624350 7.048540 25 C 5.002649 7.964172 9.055382 4.489441 6.035314 26 C 5.279648 2.385421 3.633954 2.362630 3.011437 27 C 6.458656 3.638636 2.355018 2.656028 3.630934 28 C 7.625572 4.093231 1.347701 4.044725 4.643724 29 C 7.854727 3.629992 2.357003 4.958064 5.125422 30 C 6.921481 2.353765 3.618489 4.807705 4.704689 31 C 5.596752 1.365784 4.075418 3.691043 3.686522 32 H 8.014475 6.965318 6.742143 4.734392 3.132049 33 H 6.827376 3.472494 4.807799 4.203429 2.141385 34 H 4.202186 4.795828 5.765951 0.975194 3.144267 35 H 2.855676 2.270819 6.238259 3.366140 4.147363 36 H 2.465298 7.207730 10.669469 6.086959 6.832758 37 H 4.452905 8.699693 11.432620 6.626299 7.262304 38 H 6.804192 10.778564 12.754103 8.023332 8.744786 39 H 7.145631 9.727094 9.838505 5.800326 7.363459 40 H 4.941002 7.349455 8.051364 3.627908 5.530904 41 H 6.616483 4.527149 2.594900 2.261588 3.733937 42 H 8.889284 4.520050 2.593334 6.000549 6.088967 43 H 7.344413 2.558528 4.520394 5.773864 5.437259 44 H 4.164478 2.311423 6.125762 3.369016 2.081962 45 H 3.519023 3.836464 6.770805 2.742044 2.043058 46 H 4.241591 4.673976 5.549916 2.586764 5.149795 47 H 3.506230 4.420964 6.632333 3.931047 5.969691 48 H 4.639646 3.521071 4.927662 3.328477 5.260957 6 7 8 9 10 6 N 0.000000 7 N 2.273561 0.000000 8 N 4.401692 6.382766 0.000000 9 N 9.065068 11.125727 7.659266 0.000000 10 C 1.324947 1.364636 5.683217 9.801074 0.000000 11 C 2.218023 1.321893 5.633399 11.242817 2.093298 12 C 2.437654 3.611278 3.354534 10.006253 3.476930 13 C 3.306834 4.370017 2.976469 10.024589 4.269515 14 C 4.619557 5.880585 2.483808 10.080483 5.719289 15 C 5.734085 6.877820 3.188234 10.404794 6.743045 16 C 4.703278 6.416981 1.304188 8.923194 5.966810 17 C 5.997905 8.033535 2.312534 7.794745 7.321604 18 C 5.189391 7.325628 1.385066 6.890535 6.492571 19 C 8.124030 10.249582 6.502671 1.173725 8.949858 20 C 5.542436 7.786377 2.467546 5.418261 6.756515 21 C 6.459626 8.730635 3.743016 4.852596 7.636559 22 C 7.166075 9.426627 4.888604 3.526864 8.227058 23 C 7.073313 9.272944 5.102113 2.606642 8.025292 24 C 6.238465 8.382289 4.255728 3.530791 7.183378 25 C 5.419996 7.599006 2.871682 4.856767 6.507012 26 C 4.047028 4.310941 4.446165 11.376752 4.638586 27 C 4.406665 4.340601 5.229771 11.574745 4.718515 28 C 5.491142 4.905903 6.583401 12.899913 5.565709 29 C 6.188794 5.410753 7.244838 13.974701 6.266840 30 C 5.938963 5.382483 6.706019 13.821003 6.206251 31 C 4.936761 4.855424 5.367629 12.585991 5.443873 32 H 2.102951 2.154295 6.299175 9.474123 1.081130 33 H 3.245745 2.150447 6.129712 12.197466 3.153669 34 H 3.133293 4.865184 1.995608 8.174428 4.228857 35 H 5.116364 6.152923 3.325951 10.976576 6.165721 36 H 6.862782 8.928608 3.354211 7.747263 8.175556 37 H 6.846445 9.085489 4.085190 5.655115 8.057860 38 H 8.001903 10.250029 5.848708 3.503096 9.035688 39 H 6.485455 8.496580 4.893898 3.510785 7.295475 40 H 5.005967 7.063218 2.519215 5.670811 6.060646 41 H 4.183655 4.364348 4.992613 10.787085 4.487294 42 H 7.131016 6.126008 8.320507 14.980266 7.084767 43 H 6.734397 6.081703 7.453863 14.718727 6.988060 44 H 3.270312 3.999415 4.066691 10.934310 4.142428 45 H 2.509479 4.204969 2.734468 9.170649 3.751985 46 H 5.599873 6.859097 3.003540 9.676318 6.582148 47 H 6.636891 7.883342 3.488088 10.593248 7.713175 48 H 6.082401 6.879794 4.192057 11.362477 6.944671 11 12 13 14 15 11 C 0.000000 12 C 2.537136 0.000000 13 C 3.345503 1.560963 0.000000 14 C 4.789243 2.564344 1.573181 0.000000 15 C 5.857801 3.936764 2.566846 1.540601 0.000000 16 C 5.448884 2.972862 2.529560 1.507681 2.492849 17 C 7.217951 4.777667 4.830303 3.932118 4.708786 18 C 6.648277 4.362428 4.279868 3.685030 4.376857 19 C 10.277421 8.919878 8.930966 8.938876 9.294102 20 C 7.331608 5.325431 5.284889 4.945180 5.505596 21 C 8.335979 6.374666 6.536308 6.164952 6.803174 22 C 9.195171 7.446782 7.599368 7.362150 7.917297 23 C 9.167907 7.630812 7.630063 7.559544 7.963481 24 C 8.259999 6.776709 6.588918 6.605192 6.891894 25 C 7.298372 5.582305 5.334274 5.241647 5.581131 26 C 3.241301 2.519117 1.528214 2.548487 3.021303 27 C 3.592677 3.579786 2.542347 3.645822 3.700120 28 C 4.245376 4.715187 3.818033 4.797100 4.710738 29 C 4.587734 5.072205 4.360235 5.148932 5.158849 30 C 4.311656 4.386784 3.855375 4.439253 4.694602 31 C 3.648186 3.108958 2.564299 3.133059 3.654370 32 H 3.135965 4.463353 5.197324 6.620479 7.586692 33 H 1.080765 2.873440 3.533511 4.856850 5.869923 34 H 4.261463 2.626891 1.934604 2.543371 3.137901 35 H 4.937499 2.773566 2.175032 1.092673 2.162329 36 H 8.141662 5.734830 5.889189 4.969960 5.711090 37 H 8.604896 6.538111 6.833583 6.335324 7.085401 38 H 10.042264 8.311592 8.563721 8.296032 8.898873 39 H 8.484851 7.227272 6.924583 7.077145 7.228801 40 H 6.732513 5.090507 4.611168 4.611064 4.802998 41 H 3.856816 3.821675 2.738229 3.893482 3.849444 42 H 5.413146 6.117063 5.443439 6.201705 6.128593 43 H 4.984536 5.063040 4.700005 5.107370 5.406930 44 H 2.767870 1.091124 2.192241 2.837754 4.257512 45 H 3.325624 1.090238 2.185605 2.753266 4.193406 46 H 5.997038 4.216435 2.774463 2.168133 1.091674 47 H 6.827339 4.737661 3.522136 2.180233 1.093276 48 H 5.831560 4.259457 2.827483 2.177598 1.092649 16 17 18 19 20 16 C 0.000000 17 C 2.446424 0.000000 18 C 2.239281 1.373337 0.000000 19 C 7.758970 6.635057 5.716829 0.000000 20 C 3.605439 2.543364 1.472399 4.244547 0.000000 21 C 4.739414 3.042059 2.509609 3.728199 1.405616 22 C 5.995622 4.422773 3.783526 2.459357 2.430256 23 C 6.342979 5.226995 4.283928 1.432920 2.811632 24 C 5.549841 4.957267 3.771825 2.460934 2.429750 25 C 4.163297 3.773642 2.491627 3.730633 1.405224 26 C 3.876202 6.263366 5.776052 10.311636 6.779712 27 C 4.903599 7.279123 6.600956 10.575342 7.415870 28 C 6.160269 8.572531 7.957181 11.920797 8.801581 29 C 6.600898 9.015119 8.588137 12.955502 9.583093 30 C 5.881064 8.222845 7.977945 12.750684 9.107301 31 C 4.529850 6.853015 6.613869 11.495037 7.765692 32 H 6.748700 7.916284 6.997869 8.719324 7.046820 33 H 5.728229 7.641445 7.203068 11.202677 8.036230 34 H 2.513348 4.260373 3.235723 7.106028 3.817605 35 H 2.123486 4.279244 4.344671 9.821333 5.712832 36 H 3.505943 1.079792 2.212328 6.627816 2.942504 37 H 4.849829 2.754354 2.735092 4.593133 2.164007 38 H 6.886416 5.087857 4.658385 2.677272 3.413810 39 H 6.188577 5.896038 4.641153 2.680489 3.412941 40 H 3.777333 4.040722 2.689333 4.604586 2.152867 41 H 4.935826 7.197748 6.344035 9.831590 6.973291 42 H 7.667154 10.083729 9.667057 13.976885 10.656391 43 H 6.514942 8.766093 8.664216 13.630107 9.868473 44 H 3.386679 5.126383 4.983553 9.832296 6.087866 45 H 2.560952 3.911309 3.503346 8.069787 4.428046 46 H 2.772648 4.832735 4.218000 8.603060 5.111554 47 H 2.706830 4.529561 4.431695 9.474013 5.616379 48 H 3.444939 5.739962 5.429841 10.268033 6.549900 21 22 23 24 25 21 C 0.000000 22 C 1.387842 0.000000 23 C 2.418454 1.405419 0.000000 24 C 2.791961 2.428367 1.404352 0.000000 25 C 2.418039 2.793541 2.419362 1.388905 0.000000 26 C 8.054199 9.093968 9.049862 7.936451 6.726659 27 C 8.747685 9.654761 9.412372 8.187531 7.103746 28 C 10.134123 11.043250 10.780738 9.537511 8.476564 29 C 10.877356 11.886400 11.752643 10.566023 9.423662 30 C 10.336245 11.444639 11.473417 10.380987 9.150319 31 C 8.972462 10.103583 10.189963 9.146266 7.884237 32 H 7.834368 8.252703 7.940848 7.153160 6.674951 33 H 9.070969 10.015222 10.043441 9.116077 8.073622 34 H 5.148711 6.027498 5.858757 4.727722 3.549149 35 H 6.822504 8.091695 8.418759 7.551143 6.174295 36 H 2.939968 4.265097 5.291644 5.297661 4.297423 37 H 1.084982 2.135880 3.396054 3.876653 3.406044 38 H 2.150641 1.084559 2.158680 3.409939 3.878058 39 H 3.876519 3.410234 2.157869 1.084572 2.150706 40 H 3.398969 3.877046 3.402050 2.146263 1.083522 41 H 8.323276 9.115404 8.740082 7.462476 6.480815 42 H 11.956340 12.954723 12.793601 11.587897 10.467084 43 H 11.048992 12.209959 12.324091 11.279647 10.016295 44 H 7.055960 8.206766 8.514744 7.730879 6.499989 45 H 5.378705 6.471357 6.760997 6.029752 4.842415 46 H 6.473661 7.459022 7.335624 6.169471 4.939235 47 H 6.823057 7.977790 8.128690 7.151794 5.838623 48 H 7.862338 8.963175 8.960158 7.837546 6.555277 26 27 28 29 30 26 C 0.000000 27 C 1.398002 0.000000 28 C 2.413115 1.389584 0.000000 29 C 2.832458 2.435898 1.389670 0.000000 30 C 2.450534 2.795527 2.389646 1.394593 0.000000 31 C 1.398305 2.385159 2.727735 2.398763 1.387518 32 H 5.614018 5.559826 6.380187 7.170479 7.213192 33 H 3.043214 3.473848 3.856526 3.891574 3.500476 34 H 3.210532 3.628368 5.017533 5.901090 5.656623 35 H 2.760862 4.045549 5.002444 5.055054 4.096639 36 H 7.316340 8.353721 9.641697 10.052923 9.215635 37 H 8.358154 9.190521 10.560730 11.188802 10.524048 38 H 10.072337 10.677468 12.066424 12.878972 12.391362 39 H 8.157130 8.224150 9.523897 10.646967 10.603417 40 H 5.906833 6.169644 7.523353 8.521494 8.339862 41 H 2.150448 1.081449 2.148977 3.409428 3.876809 42 H 3.915779 3.409221 2.147432 1.083647 2.170202 43 H 3.415507 3.878814 3.388972 2.170863 1.083973 44 H 2.733519 3.973526 4.902847 4.954623 4.024463 45 H 3.466014 4.491147 5.710684 6.128796 5.424127 46 H 3.342903 3.695050 4.800148 5.512621 5.283638 47 H 4.029727 4.760336 5.691168 6.022664 5.463375 48 H 2.683991 3.213234 3.975194 4.304780 3.920066 31 32 33 34 35 31 C 0.000000 32 H 6.485629 0.000000 33 H 3.047000 4.167451 0.000000 34 H 4.450367 4.855965 4.844515 0.000000 35 H 2.821621 7.141448 4.804990 3.538986 0.000000 36 H 7.849164 8.719780 8.573868 5.297091 5.226366 37 H 9.140501 8.324882 9.276454 5.688224 6.840794 38 H 11.036523 9.019446 10.867417 7.053137 8.963957 39 H 9.443062 7.170971 9.364207 4.998670 8.085071 40 H 7.129595 6.297198 7.466265 2.753079 5.626097 41 H 3.373407 5.184792 4.019237 3.191378 4.534381 42 H 3.394549 7.943778 4.654015 6.953863 6.063800 43 H 2.135922 8.014729 4.051345 6.574121 4.562672 44 H 2.791926 5.177580 2.741661 3.623979 2.605474 45 H 4.101795 4.599724 3.821409 2.525848 3.063262 46 H 4.282045 7.317111 6.162981 2.698066 3.063315 47 H 4.465168 8.551783 6.812276 3.958374 2.528192 48 H 3.114520 7.831972 5.679074 3.790943 2.480880 36 37 38 39 40 36 H 0.000000 37 H 2.320085 0.000000 38 H 4.727831 2.462112 0.000000 39 H 6.311898 4.961160 4.304304 0.000000 40 H 4.766608 4.301731 4.961572 2.477375 0.000000 41 H 8.273428 8.877277 10.160185 7.395118 5.500805 42 H 11.117523 12.272367 13.951683 11.628861 9.545999 43 H 9.708712 11.151878 13.124165 11.556235 9.249596 44 H 6.017157 7.076510 9.016794 8.240491 6.055996 45 H 4.816784 5.495517 7.296066 6.594573 4.524907 46 H 5.846371 6.912918 8.486343 6.391204 4.054962 47 H 5.425623 7.014958 8.911013 7.564499 5.173464 48 H 6.740485 8.147004 9.955383 8.097699 5.711985 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.462331 5.951524 4.498787 0.000000 45 H 4.572110 7.184384 6.067701 1.775075 0.000000 46 H 3.533178 6.475387 6.117880 4.772167 4.395159 47 H 4.927764 6.944655 6.044630 4.952727 4.849622 48 H 3.563759 5.208200 4.622206 4.450508 4.753327 46 47 48 46 H 0.000000 47 H 1.778627 0.000000 48 H 1.773141 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319396 0.0727048 0.0650463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9833825750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9247516015 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000516 -0.000242 0.000370 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157194 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000749 -0.000011295 0.000010025 2 9 -0.000000736 -0.000000178 0.000001992 3 9 -0.000002091 0.000001208 0.000002481 4 8 -0.000002070 0.000002022 0.000023424 5 7 -0.000012570 0.000014889 -0.000002766 6 7 0.000006612 -0.000011696 -0.000008699 7 7 -0.000003214 -0.000001920 -0.000000707 8 7 0.000000712 -0.000012128 -0.000004961 9 7 -0.015868393 0.009272238 -0.014472829 10 6 0.000000640 -0.000000643 0.000000888 11 6 -0.000002413 0.000007771 0.000002556 12 6 0.000002848 0.000000395 -0.000005508 13 6 0.000005629 -0.000009748 0.000001865 14 6 -0.000008892 0.000003489 -0.000008845 15 6 -0.000003135 -0.000001577 -0.000000453 16 6 0.000009616 0.000003612 0.000002395 17 6 -0.000012517 0.000009809 0.000004080 18 6 0.000021453 -0.000007788 0.000002835 19 6 0.015523165 -0.009070575 0.014159792 20 6 -0.000044106 0.000025438 -0.000040651 21 6 0.000029658 -0.000037284 0.000072356 22 6 -0.000235824 0.000098146 0.000091355 23 6 0.000446448 -0.000261738 0.000410311 24 6 0.000043097 0.000016526 -0.000268745 25 6 0.000076532 -0.000021492 0.000025844 26 6 0.000016184 0.000004663 0.000001768 27 6 -0.000001978 -0.000005817 -0.000001405 28 6 0.000003365 -0.000000533 -0.000001653 29 6 0.000000540 0.000001672 0.000000876 30 6 -0.000000530 -0.000002132 -0.000001035 31 6 0.000001537 0.000000094 -0.000000660 32 1 -0.000000792 0.000000776 0.000000739 33 1 -0.000001416 0.000002642 0.000002005 34 1 -0.000002808 -0.000006661 -0.000010633 35 1 0.000005038 0.000006428 -0.000002454 36 1 -0.000001053 0.000004751 0.000002576 37 1 0.000004057 -0.000006867 0.000006040 38 1 0.000004034 -0.000000734 -0.000010450 39 1 -0.000008633 0.000003375 0.000006598 40 1 0.000006380 -0.000004301 0.000003282 41 1 0.000001349 0.000001660 0.000000176 42 1 -0.000000225 -0.000001114 -0.000000308 43 1 0.000000480 0.000000133 0.000000001 44 1 -0.000011167 -0.000012942 0.000001276 45 1 0.000014371 0.000008095 0.000005187 46 1 0.000003573 0.000003135 -0.000004591 47 1 0.000003558 -0.000004171 0.000003311 48 1 -0.000005565 0.000000366 0.000001322 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868393 RMS 0.002727935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393149 RMS 0.001451272 Search for a local minimum. Step number 211 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311992 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 0.00001 0.00000 0.00002 0.00002 3.31653 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58096 0.00000 0.00000 0.00000 0.00000 2.58096 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55919 0.00000 0.00000 0.00000 0.00000 2.55920 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50379 R11 2.57879 0.00000 0.00000 0.00000 0.00000 2.57879 R12 2.49802 -0.00000 0.00000 -0.00000 -0.00000 2.49801 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61739 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94979 0.00000 0.00000 0.00000 0.00000 2.94979 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91131 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78243 -0.00003 0.00000 -0.00007 -0.00007 2.78237 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65623 0.00007 0.00000 0.00015 0.00015 2.65637 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86817 0.00000 0.00000 0.00001 0.00001 1.86817 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A5 2.26492 0.00000 0.00000 0.00000 0.00000 2.26492 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96725 -0.00001 0.00000 -0.00001 -0.00001 1.96723 A9 2.01419 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95474 0.00000 0.00000 0.00000 0.00000 1.95474 A16 1.90931 0.00000 0.00000 0.00000 0.00000 1.90931 A17 1.85680 -0.00000 0.00000 -0.00000 -0.00000 1.85679 A18 1.92415 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92499 0.00000 0.00000 0.00000 0.00000 1.92500 A23 1.86772 0.00000 0.00000 0.00000 0.00000 1.86772 A24 1.91652 -0.00000 0.00000 -0.00000 -0.00000 1.91652 A25 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A26 1.92871 -0.00000 0.00000 -0.00001 -0.00001 1.92870 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92620 0.00000 0.00000 0.00001 0.00001 1.92621 A29 1.88482 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91503 -0.00000 0.00000 -0.00001 -0.00001 1.91503 A31 1.90624 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89262 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98101 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16305 A42 1.93160 -0.00001 0.00000 -0.00002 -0.00002 1.93159 A43 2.11020 0.00000 0.00000 0.00000 0.00000 2.11021 A44 2.24107 0.00001 0.00000 0.00001 0.00001 2.24108 A45 1.98852 0.00001 0.00000 0.00002 0.00002 1.98854 A46 2.08397 -0.00000 0.00000 -0.00001 -0.00001 2.08396 A47 2.21064 -0.00001 0.00000 -0.00001 -0.00001 2.21063 A48 2.11822 -0.00002 0.00000 -0.00004 -0.00004 2.11817 A49 2.09343 -0.00002 0.00000 -0.00005 -0.00005 2.09338 A50 2.07154 0.00004 0.00000 0.00009 0.00009 2.07163 A51 2.11031 0.00001 0.00000 0.00003 0.00003 2.11034 A52 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A53 2.07643 -0.00002 0.00000 -0.00003 -0.00003 2.07640 A54 2.09354 -0.00004 0.00000 -0.00009 -0.00009 2.09345 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09968 -0.00000 0.00000 -0.00001 -0.00001 2.09968 A59 2.08735 0.00001 0.00000 0.00002 0.00002 2.08737 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09476 A61 2.08863 0.00002 0.00000 0.00004 0.00004 2.08867 A62 2.09970 0.00002 0.00000 0.00005 0.00005 2.09975 A63 2.10873 0.00001 0.00000 0.00003 0.00003 2.10876 A64 2.08064 0.00000 0.00000 0.00000 0.00000 2.08064 A65 2.09380 -0.00001 0.00000 -0.00003 -0.00003 2.09377 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13487 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05064 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14454 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D2 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D3 0.00752 -0.00000 0.00000 -0.00000 -0.00000 0.00752 D4 -3.10956 -0.00000 0.00000 -0.00001 -0.00001 -3.10957 D5 1.16474 0.00001 0.00000 0.00001 0.00001 1.16475 D6 -0.95084 0.00001 0.00000 0.00001 0.00001 -0.95083 D7 -3.04956 0.00001 0.00000 0.00002 0.00002 -3.04954 D8 0.01098 0.00000 0.00000 0.00000 0.00000 0.01098 D9 3.06147 -0.00000 0.00000 -0.00001 -0.00001 3.06147 D10 -0.01336 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D120 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D121 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D122 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D123 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032674 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.635625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012217 7.923169 6.659581 2 9 0 -2.050100 10.792548 2.835493 3 9 0 2.376096 9.527607 -0.064916 4 8 0 1.080879 8.396682 4.428056 5 7 0 1.117127 11.147256 5.106344 6 7 0 2.113281 10.853011 5.985605 7 7 0 2.784001 12.456519 4.520006 8 7 0 -0.511800 7.354753 6.482197 9 7 0 3.779720 4.328588 12.021209 10 6 0 3.082287 11.666316 5.591846 11 6 0 1.543576 12.096094 4.239229 12 6 0 -0.120021 10.396068 5.122068 13 6 0 -0.069531 9.166181 4.162153 14 6 0 -1.364869 8.292630 4.346322 15 6 0 -1.340157 7.063967 3.417220 16 6 0 -1.495712 7.844025 5.779758 17 6 0 -2.217709 7.247628 8.039859 18 6 0 -0.890977 7.016514 7.770693 19 6 0 3.001509 4.783331 11.311409 20 6 0 0.107976 6.452407 8.693586 21 6 0 -0.129760 6.385905 10.077432 22 6 0 0.812151 5.838569 10.937149 23 6 0 2.026817 5.348501 10.427004 24 6 0 2.278910 5.420003 9.047083 25 6 0 1.328343 5.966160 8.194454 26 6 0 0.044504 9.657039 2.719417 27 6 0 1.171759 9.351277 1.951162 28 6 0 1.279197 9.837866 0.653999 29 6 0 0.299156 10.633413 0.072787 30 6 0 -0.830330 10.946877 0.828361 31 6 0 -0.934633 10.457076 2.122356 32 1 0 4.036499 11.696055 6.099227 33 1 0 0.923921 12.479643 3.441124 34 1 0 0.969024 8.013580 5.317837 35 1 0 -2.228927 8.913791 4.098334 36 1 0 -2.763945 7.040300 8.947932 37 1 0 -1.050851 6.782944 10.491108 38 1 0 0.621330 5.794512 12.003867 39 1 0 3.217156 5.045389 8.652587 40 1 0 1.521369 6.015593 7.129414 41 1 0 1.961639 8.745962 2.374499 42 1 0 0.425101 10.994263 -0.941222 43 1 0 -1.629414 11.562958 0.432248 44 1 0 -0.946845 11.053900 4.849723 45 1 0 -0.261081 10.057220 6.148666 46 1 0 -0.443393 6.472647 3.611919 47 1 0 -2.221462 6.438648 3.583151 48 1 0 -1.328955 7.377626 2.370621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876746 0.000000 3 F 8.765101 5.440924 0.000000 4 O 4.685867 4.251995 4.810756 0.000000 5 N 5.464317 3.913299 5.563290 2.833204 0.000000 6 N 5.942133 5.221169 6.199562 3.086319 1.360883 7 N 7.663235 5.382835 5.455861 4.403562 2.199188 8 N 2.570340 5.242447 7.478364 2.800310 4.350799 9 N 9.370084 12.654919 13.231567 9.027132 10.069707 10 C 7.231471 5.890870 6.088656 4.006314 2.089734 11 C 6.635258 4.072373 5.080933 3.733014 1.354268 12 C 4.104140 3.018414 5.821479 2.433384 1.447434 13 C 4.054827 2.885785 4.896921 1.409353 2.494857 14 C 2.863812 3.000290 5.914305 2.449324 3.858345 15 C 3.747921 3.839889 5.657326 2.942674 5.056148 16 C 1.755032 4.203550 7.210101 2.961646 4.265178 17 C 1.729962 6.299205 9.591075 5.024553 5.910477 18 C 2.560518 6.321250 8.853029 4.119017 5.309827 19 C 8.225751 11.552948 12.341801 8.007851 9.085883 20 C 4.004488 7.603379 9.555761 4.787639 5.994021 21 C 4.727944 8.692060 10.909483 6.117542 6.995492 22 C 6.104829 9.918227 11.708986 6.998889 7.891353 23 C 6.798107 10.192642 11.298995 6.795114 7.922279 24 C 6.321553 9.283772 9.995518 5.624172 7.048446 25 C 5.002617 7.964067 9.055323 4.489368 6.035295 26 C 5.279653 2.385418 3.633949 2.362630 3.011426 27 C 6.458664 3.638637 2.355014 2.656033 3.630936 28 C 7.625569 4.093232 1.347697 4.044731 4.643721 29 C 7.854709 3.629995 2.357001 4.958066 5.125408 30 C 6.921456 2.353770 3.618486 4.807704 4.704665 31 C 5.596736 1.365786 4.075414 3.691039 3.686496 32 H 8.014553 6.965269 6.742089 4.734382 3.132049 33 H 6.827379 3.472446 4.807873 4.203480 2.141388 34 H 4.202229 4.795811 5.765948 0.975186 3.144294 35 H 2.855672 2.270787 6.238241 3.366145 4.147352 36 H 2.465289 7.207694 10.669496 6.087012 6.832833 37 H 4.452827 8.699647 11.432706 6.626388 7.262439 38 H 6.804061 10.778496 12.754243 8.023427 8.744913 39 H 7.145542 9.726891 9.838318 5.800130 7.363337 40 H 4.940950 7.349316 8.051284 3.627802 5.530839 41 H 6.616506 4.527149 2.594896 2.261599 3.733951 42 H 8.889261 4.520053 2.593333 6.000551 6.088954 43 H 7.344378 2.558534 4.520391 5.773862 5.437230 44 H 4.164471 2.311407 6.125780 3.369017 2.081958 45 H 3.519084 3.836458 6.770804 2.742033 2.043054 46 H 4.241593 4.673958 5.549901 2.586772 5.149805 47 H 3.506211 4.420950 6.632314 3.931057 5.969697 48 H 4.639630 3.521058 4.927642 3.328485 5.260951 6 7 8 9 10 6 N 0.000000 7 N 2.273561 0.000000 8 N 4.401756 6.382829 0.000000 9 N 9.042878 11.105078 7.632527 0.000000 10 C 1.324947 1.364637 5.683288 9.780868 0.000000 11 C 2.218028 1.321890 5.633453 11.220236 2.093301 12 C 2.437649 3.611271 3.354555 9.981004 3.476924 13 C 3.306817 4.370014 2.976487 9.999190 4.269503 14 C 4.619559 5.880583 2.483808 10.054069 5.719290 15 C 5.734081 6.877822 3.188231 10.379020 6.743043 16 C 4.703317 6.417009 1.304182 8.896302 5.966849 17 C 5.998018 8.033618 2.312555 7.767953 7.321717 18 C 5.189490 7.325713 1.385064 6.863472 6.492677 19 C 8.123679 10.249306 6.502064 1.147266 8.949604 20 C 5.542537 7.786477 2.467507 5.391232 6.756638 21 C 6.459824 8.730827 3.743039 4.826474 7.636784 22 C 7.166265 9.426833 4.888584 3.501670 8.227298 23 C 7.073410 9.273072 5.102070 2.579609 8.025432 24 C 6.238402 8.382249 4.255580 3.505573 7.183350 25 C 5.420005 7.599030 2.871609 4.830626 6.507048 26 C 4.046995 4.310922 4.446179 11.351985 4.638552 27 C 4.406631 4.340600 5.229795 11.551394 4.718485 28 C 5.491105 4.905893 6.583420 12.877042 5.565671 29 C 6.188755 5.410723 7.244846 13.950983 6.266794 30 C 5.938924 5.382439 6.706018 13.796164 6.206202 31 C 4.936723 4.855382 5.367627 12.560684 5.443828 32 H 2.102951 2.154297 6.299253 9.455971 1.081130 33 H 3.245750 2.150446 6.129757 12.174282 3.153671 34 H 3.133306 4.865221 1.995652 8.149502 4.228882 35 H 5.116360 6.152899 3.325948 10.949880 6.165709 36 H 6.862906 8.928698 3.354234 7.721267 8.175681 37 H 6.846658 9.085680 4.085205 5.630230 8.058096 38 H 8.002112 10.250251 5.848690 3.482048 9.035951 39 H 6.485353 8.496510 4.893758 3.489684 7.295410 40 H 5.005923 7.063198 2.519130 5.645865 6.060631 41 H 4.183628 4.364369 4.992649 10.764647 4.487276 42 H 7.130977 6.125978 8.320515 14.956915 7.084720 43 H 6.734357 6.081648 7.453854 14.693497 6.988008 44 H 3.270314 3.999408 4.066684 10.908733 4.142427 45 H 2.509475 4.204960 2.734489 9.145057 3.751979 46 H 5.599871 6.859111 3.003546 9.651312 6.582152 47 H 6.636895 7.883344 3.488075 10.567278 7.713178 48 H 6.082384 6.879783 4.192055 11.337065 6.944653 11 12 13 14 15 11 C 0.000000 12 C 2.537134 0.000000 13 C 3.345512 1.560964 0.000000 14 C 4.789244 2.564347 1.573184 0.000000 15 C 5.857809 3.936767 2.566850 1.540602 0.000000 16 C 5.448907 2.972878 2.529572 1.507682 2.492845 17 C 7.218011 4.777706 4.830333 3.932122 4.708781 18 C 6.648339 4.362450 4.279883 3.685018 4.376841 19 C 10.277052 8.919345 8.930427 8.938281 9.293523 20 C 7.331674 5.325428 5.284880 4.945138 5.505554 21 C 8.336122 6.374727 6.536367 6.164959 6.803180 22 C 9.195311 7.446806 7.599404 7.362121 7.917282 23 C 9.167992 7.630806 7.630053 7.559505 7.963441 24 C 8.259926 6.776566 6.588745 6.605018 6.891706 25 C 7.298371 5.582239 5.334194 5.241561 5.581042 26 C 3.241301 2.519119 1.528212 2.548483 3.021298 27 C 3.592703 3.579794 2.542350 3.645820 3.700113 28 C 4.245394 4.715192 3.818033 4.797092 4.710724 29 C 4.587729 5.072206 4.360231 5.148917 5.158830 30 C 4.311630 4.386780 3.855368 4.439235 4.694583 31 C 3.648158 3.108952 2.564291 3.133043 3.654356 32 H 3.135966 4.463347 5.197307 6.620480 7.586688 33 H 1.080766 2.873443 3.533534 4.856853 5.869938 34 H 4.261505 2.626898 1.934603 2.543376 3.137901 35 H 4.937478 2.773564 2.175032 1.092674 2.162332 36 H 8.141724 5.734871 5.889220 4.969966 5.711086 37 H 8.605033 6.538172 6.833628 6.335310 7.085376 38 H 10.042414 8.311623 8.563756 8.295997 8.898845 39 H 8.484753 7.227107 6.924394 7.076965 7.228611 40 H 6.732470 5.090399 4.611052 4.610950 4.802895 41 H 3.856862 3.821687 2.738237 3.893488 3.849446 42 H 5.413141 6.117064 5.443435 6.201688 6.128571 43 H 4.984497 5.063034 4.699997 5.107349 5.406908 44 H 2.767864 1.091124 2.192240 2.837740 4.257502 45 H 3.325619 1.090238 2.185606 2.753283 4.193419 46 H 5.997059 4.216438 2.774464 2.168134 1.091674 47 H 6.827345 4.737667 3.522142 2.180237 1.093277 48 H 5.831558 4.259456 2.827484 2.177595 1.092647 16 17 18 19 20 16 C 0.000000 17 C 2.446431 0.000000 18 C 2.239263 1.373347 0.000000 19 C 7.758350 6.634458 5.716225 0.000000 20 C 3.605386 2.543334 1.472364 4.243977 0.000000 21 C 4.739403 3.042007 2.509615 3.727705 1.405693 22 C 5.995562 4.422645 3.783470 2.459042 2.430275 23 C 6.342928 5.226964 4.283898 1.432345 2.811636 24 C 5.549690 4.957247 3.771764 2.460624 2.429768 25 C 4.163221 3.773664 2.491625 3.730145 1.405298 26 C 3.876206 6.263384 5.776061 10.311122 6.779704 27 C 4.903606 7.279153 6.600980 10.574892 7.415885 28 C 6.160270 8.572550 7.957199 11.920364 8.801593 29 C 6.600890 9.015120 8.588138 12.955030 9.583085 30 C 5.881050 8.222832 7.977932 12.750160 9.107274 31 C 4.529839 6.853006 6.613855 11.494490 7.765660 32 H 6.748744 7.916419 6.997994 8.719163 7.046973 33 H 5.728245 7.641478 7.203110 11.202276 8.036274 34 H 2.513372 4.260441 3.235776 7.105520 3.817636 35 H 2.123486 4.279235 4.344651 9.820724 5.712781 36 H 3.505954 1.079794 2.212344 6.627246 2.942489 37 H 4.849805 2.754289 2.735100 4.592708 2.164075 38 H 6.886356 5.087735 4.658339 2.677169 3.413842 39 H 6.188427 5.896020 4.641102 2.680394 3.412972 40 H 3.777236 4.040734 2.689330 4.604169 2.152933 41 H 4.935844 7.197796 6.344077 9.831182 6.973329 42 H 7.667144 10.083726 9.667058 13.976427 10.656385 43 H 6.514922 8.766066 8.664192 13.629561 9.868433 44 H 3.386667 5.126380 4.983539 9.831730 6.087829 45 H 2.560984 3.911370 3.503375 8.069221 4.428036 46 H 2.772649 4.832748 4.218000 8.602516 5.111532 47 H 2.706822 4.529538 4.431662 9.473409 5.616317 48 H 3.444932 5.739952 5.429825 10.267472 6.549862 21 22 23 24 25 21 C 0.000000 22 C 1.387762 0.000000 23 C 2.418518 1.405642 0.000000 24 C 2.792181 2.428771 1.404579 0.000000 25 C 2.418234 2.793763 2.419431 1.388828 0.000000 26 C 8.054258 9.094015 9.049859 7.936271 6.726578 27 C 8.747780 9.654864 9.412398 8.187356 7.103677 28 C 10.134214 11.043355 10.780768 9.537337 8.476496 29 C 10.877418 11.886465 11.752655 10.565844 9.423584 30 C 10.336275 11.444656 11.473406 10.380804 9.150231 31 C 8.972486 10.103586 10.189941 9.146082 7.884146 32 H 7.834637 8.253003 7.941027 7.153168 6.675012 33 H 9.071079 10.015326 10.043509 9.115991 8.073609 34 H 5.148825 6.027599 5.858768 4.727549 3.549079 35 H 6.822488 8.091634 8.418712 7.550978 6.174212 36 H 2.939887 4.264927 5.291620 5.297695 4.297479 37 H 1.084978 2.135784 3.396142 3.876870 3.406217 38 H 2.150588 1.084546 2.158893 3.410337 3.878267 39 H 3.876727 3.410632 2.158086 1.084559 2.150656 40 H 3.399143 3.877264 3.402145 2.146172 1.083519 41 H 8.323401 9.115549 8.740127 7.462308 6.480759 42 H 11.956403 12.954794 12.793619 11.587719 10.467007 43 H 11.049002 12.209948 12.324068 11.279463 10.016203 44 H 7.055973 8.206735 8.514711 7.730726 6.499907 45 H 5.378756 6.471354 6.760968 6.029607 4.842344 46 H 6.473697 7.459051 7.335600 6.169279 4.939150 47 H 6.823027 7.977731 8.128630 7.151611 5.838534 48 H 7.862349 8.963171 8.960126 7.837354 6.555189 26 27 28 29 30 26 C 0.000000 27 C 1.398002 0.000000 28 C 2.413114 1.389584 0.000000 29 C 2.832455 2.435898 1.389670 0.000000 30 C 2.450532 2.795529 2.389647 1.394593 0.000000 31 C 1.398303 2.385160 2.727735 2.398762 1.387518 32 H 5.613976 5.559781 6.380133 7.170420 7.213135 33 H 3.043243 3.473915 3.856589 3.891605 3.500471 34 H 3.210526 3.628365 5.017530 5.901084 5.656615 35 H 2.760854 4.045541 5.002428 5.055029 4.096612 36 H 7.316359 8.353752 9.641717 10.052922 9.215619 37 H 8.358194 9.190593 10.560794 11.188835 10.524050 38 H 10.072381 10.677566 12.066524 12.879030 12.391372 39 H 8.156932 8.223954 9.523703 10.646769 10.603217 40 H 5.906719 6.169546 7.523258 8.521387 8.339743 41 H 2.150450 1.081449 2.148977 3.409428 3.876810 42 H 3.915776 3.409221 2.147432 1.083646 2.170202 43 H 3.415505 3.878815 3.388973 2.170863 1.083973 44 H 2.733532 3.973545 4.902867 4.954639 4.024473 45 H 3.466017 4.491149 5.710686 6.128798 5.424128 46 H 3.342896 3.695042 4.800135 5.512604 5.283620 47 H 4.029724 4.760330 5.691153 6.022642 5.463354 48 H 2.683984 3.213225 3.975176 4.304757 3.920044 31 32 33 34 35 31 C 0.000000 32 H 6.485578 0.000000 33 H 3.046990 4.167453 0.000000 34 H 4.450357 4.855986 4.844564 0.000000 35 H 2.821598 7.141438 4.804964 3.538991 0.000000 36 H 7.849155 8.719932 8.573899 5.297161 5.226358 37 H 9.140501 8.325167 9.276550 5.688329 6.840755 38 H 11.036521 9.019776 10.867525 7.053237 8.963890 39 H 9.442861 7.170937 9.364102 4.998481 8.084898 40 H 7.129470 6.297207 7.466215 2.752971 5.625986 41 H 3.373408 5.184756 4.019319 3.191380 4.534381 42 H 3.394548 7.943716 4.654044 6.953858 6.063773 43 H 2.135921 8.014670 4.051317 6.574112 4.562641 44 H 2.791931 5.177581 2.741654 3.623979 2.605453 45 H 4.101796 4.599720 3.821406 2.525846 3.063284 46 H 4.282031 7.317112 6.163012 2.698064 3.063318 47 H 4.465156 8.551786 6.812285 3.958377 2.528201 48 H 3.114505 7.831949 5.679085 3.790940 2.480876 36 37 38 39 40 36 H 0.000000 37 H 2.319981 0.000000 38 H 4.727664 2.462037 0.000000 39 H 6.311930 4.961364 4.304715 0.000000 40 H 4.766650 4.301875 4.961778 2.477306 0.000000 41 H 8.273479 8.877380 10.160325 7.394927 5.500724 42 H 11.117518 12.272400 13.951747 11.628665 9.545895 43 H 9.708681 11.151858 13.124145 11.556034 9.249472 44 H 6.017155 7.076517 9.016768 8.240320 6.055874 45 H 4.816848 5.495582 7.296075 6.594407 4.524793 46 H 5.846386 6.912925 8.486359 6.391011 4.054868 47 H 5.425602 7.014894 8.910939 7.564319 5.173368 48 H 6.740476 8.146981 9.955365 8.097503 5.711881 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462353 5.951541 4.498792 0.000000 45 H 4.572113 7.184386 6.067703 1.775075 0.000000 46 H 3.533177 6.475367 6.117861 4.772159 4.395166 47 H 4.927765 6.944629 6.044606 4.952716 4.849642 48 H 3.563757 5.208174 4.622183 4.450499 4.753336 46 47 48 46 H 0.000000 47 H 1.778627 0.000000 48 H 1.773141 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320809 0.0727570 0.0650970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8545409356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7958957457 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000555 0.000231 -0.000352 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120197 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002331 0.000004286 -0.000022454 2 9 0.000002036 0.000001736 -0.000003124 3 9 0.000005422 -0.000000495 -0.000003276 4 8 0.000002498 0.000011292 0.000010099 5 7 -0.000005719 0.000017276 -0.000002327 6 7 0.000005166 -0.000007052 -0.000013191 7 7 0.000005052 0.000002280 -0.000000347 8 7 -0.000007295 -0.000001169 0.000000432 9 7 0.027138332 -0.015854111 0.024749522 10 6 -0.000001938 0.000000086 -0.000001478 11 6 -0.000005824 0.000001929 0.000006989 12 6 -0.000003498 -0.000003774 -0.000003444 13 6 0.000000988 -0.000018575 0.000004188 14 6 -0.000007837 -0.000000470 -0.000005873 15 6 -0.000001446 0.000004100 -0.000003176 16 6 -0.000021878 0.000012522 0.000000799 17 6 0.000026110 -0.000002025 -0.000003401 18 6 -0.000037046 0.000006704 -0.000007009 19 6 -0.026548633 0.015512268 -0.024212311 20 6 0.000076376 -0.000038946 0.000069889 21 6 -0.000062772 0.000036741 -0.000128390 22 6 0.000403158 -0.000164712 -0.000155717 23 6 -0.000764238 0.000446142 -0.000701335 24 6 -0.000074378 -0.000029338 0.000460046 25 6 -0.000116667 0.000069966 -0.000039539 26 6 0.000019137 0.000005034 0.000004799 27 6 -0.000003359 -0.000003740 -0.000002717 28 6 -0.000004846 0.000001489 0.000003237 29 6 0.000002180 0.000001041 0.000000182 30 6 -0.000001436 -0.000001690 -0.000000631 31 6 -0.000000977 0.000000329 0.000001166 32 1 -0.000000466 0.000000835 0.000000684 33 1 -0.000001524 0.000001958 0.000002206 34 1 -0.000010964 -0.000016132 0.000004569 35 1 0.000005623 0.000004910 -0.000002689 36 1 0.000003255 0.000003534 -0.000001463 37 1 -0.000011089 0.000003252 -0.000010691 38 1 -0.000008417 0.000000556 0.000017769 39 1 0.000015236 -0.000004134 -0.000010547 40 1 -0.000011544 0.000003872 -0.000005428 41 1 0.000000453 0.000001258 0.000001711 42 1 -0.000000163 -0.000000990 -0.000000686 43 1 0.000000281 0.000000191 -0.000000173 44 1 -0.000010354 -0.000012458 0.000001756 45 1 0.000013156 0.000005319 0.000002885 46 1 0.000003518 0.000002872 -0.000003581 47 1 0.000003921 -0.000002664 0.000005078 48 1 -0.000005261 -0.000001303 -0.000003014 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138332 RMS 0.004665064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004836 RMS 0.002481827 Search for a local minimum. Step number 212 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312014 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 -0.00002 0.00000 -0.00002 -0.00002 3.31651 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58096 -0.00000 0.00000 -0.00000 -0.00000 2.58096 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55920 -0.00000 0.00000 -0.00000 -0.00000 2.55919 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50379 0.00000 0.00000 0.00000 0.00000 2.50379 R11 2.57879 -0.00000 0.00000 -0.00000 -0.00000 2.57879 R12 2.49801 0.00000 0.00000 0.00000 0.00000 2.49801 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61739 0.00000 0.00000 0.00000 0.00000 2.61740 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94979 -0.00000 0.00000 -0.00000 -0.00000 2.94979 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91131 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84910 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78237 0.00005 0.00000 0.00007 0.00007 2.78243 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65637 -0.00012 0.00000 -0.00014 -0.00014 2.65623 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86817 -0.00001 0.00000 -0.00001 -0.00001 1.86817 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10182 0.00000 0.00000 0.00001 0.00001 2.10183 A5 2.26492 -0.00000 0.00000 -0.00000 -0.00000 2.26492 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96723 0.00001 0.00000 0.00002 0.00002 1.96725 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95474 0.00000 0.00000 0.00000 0.00000 1.95474 A16 1.90931 -0.00000 0.00000 -0.00000 -0.00000 1.90930 A17 1.85679 0.00000 0.00000 0.00000 0.00000 1.85680 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A20 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92499 A23 1.86772 0.00000 0.00000 0.00000 0.00000 1.86772 A24 1.91652 -0.00000 0.00000 -0.00000 -0.00000 1.91652 A25 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A26 1.92870 0.00000 0.00000 0.00000 0.00000 1.92871 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92621 -0.00001 0.00000 -0.00001 -0.00001 1.92620 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88482 A30 1.91503 0.00000 0.00000 0.00001 0.00001 1.91503 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90624 A32 1.89262 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 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Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032640 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.384222D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012765 7.923621 6.658970 2 9 0 -2.050161 10.792947 2.834908 3 9 0 2.376202 9.527651 -0.065095 4 8 0 1.080507 8.396847 4.427765 5 7 0 1.116886 11.147441 5.106029 6 7 0 2.112971 10.853138 5.985346 7 7 0 2.783870 12.456615 4.519796 8 7 0 -0.512376 7.355054 6.481770 9 7 0 3.796992 4.317942 12.037817 10 6 0 3.082046 11.666391 5.591648 11 6 0 1.543441 12.096258 4.238945 12 6 0 -0.120310 10.396320 5.121668 13 6 0 -0.069824 9.166427 4.161762 14 6 0 -1.365234 8.292969 4.345828 15 6 0 -1.340532 7.064302 3.416731 16 6 0 -1.496215 7.844384 5.779257 17 6 0 -2.218374 7.248029 8.039309 18 6 0 -0.891644 7.016834 7.770247 19 6 0 3.000899 4.783209 11.311599 20 6 0 0.107241 6.452660 8.693228 21 6 0 -0.130528 6.386137 10.076990 22 6 0 0.811412 5.838703 10.936740 23 6 0 2.025904 5.348655 10.426774 24 6 0 2.278044 5.420147 9.047093 25 6 0 1.327574 5.966366 8.194269 26 6 0 0.044369 9.657276 2.719034 27 6 0 1.171668 9.351426 1.950880 28 6 0 1.279259 9.837997 0.653723 29 6 0 0.299329 10.633613 0.072418 30 6 0 -0.830200 10.947167 0.827890 31 6 0 -0.934655 10.457384 2.121879 32 1 0 4.036230 11.696073 6.099087 33 1 0 0.923853 12.479846 3.440806 34 1 0 0.968538 8.013748 5.317541 35 1 0 -2.229231 8.914186 4.097768 36 1 0 -2.764681 7.040739 8.947345 37 1 0 -1.051620 6.783206 10.490646 38 1 0 0.620536 5.794637 12.003460 39 1 0 3.216320 5.045480 8.652684 40 1 0 1.520723 6.015775 7.129247 41 1 0 1.961465 8.746054 2.374292 42 1 0 0.425392 10.994446 -0.941583 43 1 0 -1.629202 11.563305 0.431700 44 1 0 -0.947075 11.054200 4.849262 45 1 0 -0.261464 10.057482 6.148256 46 1 0 -0.443821 6.472925 3.611499 47 1 0 -2.221890 6.439043 3.582600 48 1 0 -1.329232 7.377955 2.370129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876791 0.000000 3 F 8.765097 5.440927 0.000000 4 O 4.685840 4.252008 4.810752 0.000000 5 N 5.464308 3.913291 5.563283 2.833219 0.000000 6 N 5.942139 5.221164 6.199519 3.086325 1.360881 7 N 7.663230 5.382797 5.455845 4.403593 2.199192 8 N 2.570333 5.242470 7.478336 2.800276 4.350788 9 N 9.397111 12.681026 13.252931 9.051499 10.093300 10 C 7.231475 5.890847 6.088609 4.006332 2.089735 11 C 6.635242 4.072336 5.080944 3.733042 1.354267 12 C 4.104125 3.018429 5.821483 2.433384 1.447439 13 C 4.054814 2.885801 4.896922 1.409352 2.494861 14 C 2.863809 3.000316 5.914307 2.449317 3.858346 15 C 3.747920 3.839907 5.657324 2.942669 5.056150 16 C 1.755021 4.203578 7.210093 2.961628 4.265174 17 C 1.729976 6.299248 9.591046 5.024505 5.910456 18 C 2.560537 6.321294 8.852999 4.118981 5.309817 19 C 8.226378 11.553547 12.342169 8.008336 9.086366 20 C 4.004543 7.603446 9.555730 4.787618 5.994026 21 C 4.728003 8.692107 10.909386 6.117459 6.995463 22 C 6.104960 9.918308 11.708855 6.998805 7.891337 23 C 6.798160 10.192696 11.298939 6.795098 7.922282 24 C 6.321643 9.283942 9.995659 5.624325 7.048558 25 C 5.002652 7.964152 9.055355 4.489413 6.035325 26 C 5.279652 2.385421 3.633954 2.362631 3.011416 27 C 6.458655 3.638636 2.355018 2.656029 3.630928 28 C 7.625569 4.093231 1.347701 4.044727 4.643710 29 C 7.854725 3.629992 2.357003 4.958065 5.125393 30 C 6.921483 2.353766 3.618489 4.807706 4.704650 31 C 5.596758 1.365784 4.075418 3.691044 3.686482 32 H 8.014562 6.965247 6.742024 4.734396 3.132049 33 H 6.827352 3.472392 4.807921 4.203511 2.141386 34 H 4.202181 4.795827 5.765951 0.975194 3.144324 35 H 2.855679 2.270820 6.238251 3.366141 4.147350 36 H 2.465296 7.207738 10.669465 6.086962 6.832808 37 H 4.452906 8.699737 11.432655 6.626336 7.262441 38 H 6.804192 10.778594 12.754128 8.023355 8.744909 39 H 7.145634 9.727061 9.838461 5.800284 7.363444 40 H 4.941007 7.349418 8.051315 3.627851 5.530867 41 H 6.616482 4.527149 2.594900 2.261589 3.733947 42 H 8.889280 4.520050 2.593334 6.000550 6.088939 43 H 7.344416 2.558528 4.520394 5.773865 5.437214 44 H 4.164451 2.311423 6.125800 3.369017 2.081960 45 H 3.519070 3.836485 6.770800 2.742022 2.043060 46 H 4.241589 4.673971 5.549885 2.586763 5.149808 47 H 3.506210 4.420974 6.632317 3.931047 5.969696 48 H 4.639633 3.521069 4.927652 3.328491 5.260957 6 7 8 9 10 6 N 0.000000 7 N 2.273562 0.000000 8 N 4.401758 6.382830 0.000000 9 N 9.065159 11.125873 7.659266 0.000000 10 C 1.324947 1.364636 5.683293 9.801221 0.000000 11 C 2.218023 1.321892 5.633442 11.242913 2.093298 12 C 2.437655 3.611278 3.354534 10.006250 3.476930 13 C 3.306817 4.370022 2.976468 10.024585 4.269505 14 C 4.619566 5.880585 2.483808 10.080482 5.719296 15 C 5.734086 6.877826 3.188235 10.404796 6.743047 16 C 4.703328 6.417012 1.304188 8.923194 5.966859 17 C 5.998010 8.033604 2.312533 7.794748 7.321708 18 C 5.189490 7.325712 1.385066 6.890536 6.492679 19 C 8.124126 10.249725 6.502671 1.173725 8.950006 20 C 5.542543 7.786486 2.467547 5.418262 6.756645 21 C 6.459794 8.730798 3.743022 4.852596 7.636754 22 C 7.166235 9.426799 4.888609 3.526864 8.227256 23 C 7.073415 9.273079 5.102113 2.606642 8.025439 24 C 6.238504 8.382372 4.255724 3.530791 7.183459 25 C 5.420030 7.599071 2.871676 4.856767 6.507080 26 C 4.046973 4.310906 4.446164 11.376747 4.638527 27 C 4.406598 4.340590 5.229768 11.574739 4.718453 28 C 5.491065 4.905867 6.583396 12.899907 5.565624 29 C 6.188716 5.410679 7.244834 13.974695 6.266741 30 C 5.938893 5.382389 6.706016 13.820998 6.206154 31 C 4.936702 4.855344 5.367627 12.585987 5.443794 32 H 2.102951 2.154296 6.299263 9.474311 1.081130 33 H 3.245745 2.150447 6.129740 12.197548 3.153669 34 H 3.133341 4.865275 1.995598 8.174426 4.228931 35 H 5.116366 6.152893 3.325951 10.976575 6.165709 36 H 6.862894 8.928680 3.354211 7.747270 8.175669 37 H 6.846657 9.085681 4.085202 5.655114 8.058093 38 H 8.002094 10.250230 5.848714 3.503096 9.035921 39 H 6.485442 8.496629 4.893891 3.510786 7.295507 40 H 5.005931 7.063229 2.519204 5.670810 6.060644 41 H 4.183595 4.364379 4.992610 10.787078 4.487254 42 H 7.130935 6.125930 8.320502 14.980261 7.084662 43 H 6.734328 6.081590 7.453860 14.718723 6.987958 44 H 3.270320 3.999408 4.066661 10.934288 4.142430 45 H 2.509492 4.204971 2.734467 9.170622 3.751994 46 H 5.599874 6.859121 3.003549 9.676326 6.582159 47 H 6.636900 7.883346 3.488080 10.593239 7.713182 48 H 6.082389 6.879787 4.192061 11.362484 6.944656 11 12 13 14 15 11 C 0.000000 12 C 2.537135 0.000000 13 C 3.345518 1.560963 0.000000 14 C 4.789240 2.564343 1.573181 0.000000 15 C 5.857809 3.936763 2.566847 1.540602 0.000000 16 C 5.448899 2.972864 2.529561 1.507681 2.492848 17 C 7.217987 4.777681 4.830309 3.932118 4.708778 18 C 6.648329 4.362436 4.279871 3.685031 4.376854 19 C 10.277515 8.919877 8.930963 8.938875 9.294103 20 C 7.331678 5.325437 5.284890 4.945180 5.505595 21 C 8.336092 6.374707 6.536331 6.164960 6.803166 22 C 9.195288 7.446815 7.599385 7.362156 7.917291 23 C 9.167996 7.630813 7.630061 7.559544 7.963482 24 C 8.260048 6.776678 6.588896 6.605185 6.891902 25 C 7.298408 5.582270 5.334250 5.241640 5.581140 26 C 3.241293 2.519118 1.528214 2.548485 3.021299 27 C 3.592710 3.579792 2.542347 3.645817 3.700109 28 C 4.245392 4.715194 3.818033 4.797093 4.710723 29 C 4.587711 5.072212 4.360235 5.148924 5.158833 30 C 4.311599 4.386788 3.855375 4.439248 4.694590 31 C 3.648128 3.108959 2.564299 3.133056 3.654365 32 H 3.135965 4.463354 5.197308 6.620487 7.586693 33 H 1.080765 2.873439 3.533541 4.856843 5.869935 34 H 4.261546 2.626901 1.934603 2.543360 3.137886 35 H 4.937466 2.773561 2.175031 1.092673 2.162329 36 H 8.141696 5.734843 5.889194 4.969959 5.711081 37 H 8.605035 6.538184 6.833625 6.335339 7.085390 38 H 10.042404 8.311643 8.563749 8.296040 8.898863 39 H 8.484874 7.227217 6.924545 7.077134 7.228814 40 H 6.732506 5.090436 4.611119 4.611050 4.803017 41 H 3.856883 3.821681 2.738229 3.893478 3.849436 42 H 5.413122 6.117071 5.443439 6.201696 6.128574 43 H 4.984458 5.063044 4.700005 5.107365 5.406919 44 H 2.767858 1.091124 2.192239 2.837729 4.257493 45 H 3.325621 1.090238 2.185603 2.753282 4.193417 46 H 5.997064 4.216432 2.774458 2.168133 1.091674 47 H 6.827342 4.737660 3.522137 2.180234 1.093276 48 H 5.831562 4.259459 2.827489 2.177598 1.092649 16 17 18 19 20 16 C 0.000000 17 C 2.446423 0.000000 18 C 2.239282 1.373338 0.000000 19 C 7.758971 6.635060 5.716830 0.000000 20 C 3.605439 2.543365 1.472399 4.244548 0.000000 21 C 4.739419 3.042056 2.509610 3.728199 1.405616 22 C 5.995626 4.422772 3.783527 2.459357 2.430257 23 C 6.342980 5.226998 4.283929 1.432919 2.811633 24 C 5.549838 4.957273 3.771826 2.460934 2.429751 25 C 4.163294 3.773648 2.491628 3.730633 1.405224 26 C 3.876202 6.263370 5.776054 10.311632 6.779713 27 C 4.903595 7.279123 6.600955 10.575337 7.415869 28 C 6.160264 8.572529 7.957179 11.920791 8.801579 29 C 6.600893 9.015119 8.588136 12.955497 9.583091 30 C 5.881061 8.222847 7.977945 12.750681 9.107301 31 C 4.529849 6.853019 6.613871 11.495034 7.765693 32 H 6.748759 7.916415 6.998000 8.719512 7.046979 33 H 5.728227 7.641448 7.203095 11.202755 8.036278 34 H 2.513338 4.260370 3.235719 7.106026 3.817603 35 H 2.123487 4.279246 4.344673 9.821333 5.712833 36 H 3.505943 1.079792 2.212328 6.627823 2.942507 37 H 4.849840 2.754347 2.735095 4.593132 2.164008 38 H 6.886422 5.087853 4.658385 2.677272 3.413811 39 H 6.188572 5.896045 4.641153 2.680489 3.412942 40 H 3.777327 4.040731 2.689334 4.604585 2.152867 41 H 4.935823 7.197746 6.344034 9.831583 6.973289 42 H 7.667148 10.083727 9.667055 13.976880 10.656389 43 H 6.514939 8.766096 8.664217 13.630104 9.868474 44 H 3.386645 5.126357 4.983528 9.832275 6.087843 45 H 2.560971 3.911343 3.503359 8.069764 4.428044 46 H 2.772653 4.832735 4.218005 8.603068 5.111561 47 H 2.706823 4.529540 4.431680 9.474004 5.616366 48 H 3.444937 5.739953 5.429840 10.268039 6.549902 21 22 23 24 25 21 C 0.000000 22 C 1.387842 0.000000 23 C 2.418454 1.405419 0.000000 24 C 2.791961 2.428367 1.404352 0.000000 25 C 2.418038 2.793541 2.419362 1.388905 0.000000 26 C 8.054220 9.093984 9.049859 7.936428 6.726635 27 C 8.747704 9.654776 9.412368 8.187506 7.103720 28 C 10.134141 11.043265 10.780733 9.537486 8.476538 29 C 10.877376 11.886416 11.752639 10.565999 9.423638 30 C 10.336266 11.444656 11.473415 10.380965 9.150295 31 C 8.972484 10.103601 10.189961 9.146244 7.884215 32 H 7.834603 8.252947 7.941033 7.153266 6.675039 33 H 9.071050 10.015311 10.043513 9.116119 8.073649 34 H 5.148730 6.027513 5.858755 4.727698 3.549118 35 H 6.822513 8.091703 8.418759 7.551136 6.174287 36 H 2.939960 4.265094 5.291650 5.297673 4.297435 37 H 1.084982 2.135878 3.396053 3.876653 3.406044 38 H 2.150641 1.084559 2.158680 3.409939 3.878058 39 H 3.876519 3.410234 2.157869 1.084572 2.150706 40 H 3.398968 3.877045 3.402049 2.146262 1.083521 41 H 8.323293 9.115418 8.740077 7.462450 6.480788 42 H 11.956359 12.954739 12.793598 11.587872 10.467058 43 H 11.049014 12.209977 12.324090 11.279626 10.016273 44 H 7.055969 8.206770 8.514722 7.730830 6.499935 45 H 5.378743 6.471379 6.760978 6.029696 4.842359 46 H 6.473659 7.459022 7.335632 6.169487 4.939253 47 H 6.823028 7.977764 8.128680 7.151800 5.838631 48 H 7.862335 8.963174 8.960163 7.837557 6.555288 26 27 28 29 30 26 C 0.000000 27 C 1.398001 0.000000 28 C 2.413115 1.389584 0.000000 29 C 2.832458 2.435898 1.389670 0.000000 30 C 2.450534 2.795527 2.389646 1.394593 0.000000 31 C 1.398305 2.385159 2.727735 2.398763 1.387518 32 H 5.613947 5.559740 6.380073 7.170355 7.213080 33 H 3.043246 3.473946 3.856619 3.891612 3.500449 34 H 3.210531 3.628368 5.017533 5.901089 5.656622 35 H 2.760860 4.045543 5.002437 5.055046 4.096633 36 H 7.316344 8.353720 9.641695 10.052922 9.215636 37 H 8.358194 9.190558 10.560767 11.188841 10.524089 38 H 10.072364 10.677494 12.066451 12.879000 12.391391 39 H 8.157091 8.224108 9.523855 10.646926 10.603378 40 H 5.906787 6.169594 7.523305 8.521448 8.339819 41 H 2.150448 1.081449 2.148977 3.409428 3.876809 42 H 3.915778 3.409221 2.147432 1.083647 2.170202 43 H 3.415507 3.878814 3.388972 2.170863 1.083973 44 H 2.733538 3.973554 4.902883 4.954660 4.024494 45 H 3.466015 4.491141 5.710683 6.128803 5.424140 46 H 3.342890 3.695027 4.800120 5.512594 5.283617 47 H 4.029727 4.760328 5.691156 6.022653 5.463370 48 H 2.683993 3.213232 3.975184 4.304765 3.920052 31 32 33 34 35 31 C 0.000000 32 H 6.485541 0.000000 33 H 3.046962 4.167451 0.000000 34 H 4.450366 4.856035 4.844601 0.000000 35 H 2.821617 7.141441 4.804942 3.538977 0.000000 36 H 7.849168 8.719925 8.573863 5.297088 5.226367 37 H 9.140543 8.325159 9.276553 5.688258 6.840813 38 H 11.036552 9.019731 10.867524 7.053161 8.963969 39 H 9.443024 7.171018 9.364233 4.998631 8.085058 40 H 7.129552 6.297206 7.466262 2.753014 5.626083 41 H 3.373407 5.184724 4.019364 3.191378 4.534376 42 H 3.394549 7.943643 4.654053 6.953863 6.063791 43 H 2.135922 8.014613 4.051279 6.574120 4.562666 44 H 2.791947 5.177585 2.741639 3.623977 2.605443 45 H 4.101807 4.599736 3.821401 2.525835 3.063288 46 H 4.282032 7.317119 6.163015 2.698049 3.063315 47 H 4.465170 8.551792 6.812276 3.958352 2.528198 48 H 3.114515 7.831951 5.679087 3.790939 2.480875 36 37 38 39 40 36 H 0.000000 37 H 2.320059 0.000000 38 H 4.727822 2.462110 0.000000 39 H 6.311913 4.961160 4.304304 0.000000 40 H 4.766625 4.301732 4.961571 2.477374 0.000000 41 H 8.273426 8.877311 10.160209 7.395074 5.500753 42 H 11.117520 12.272406 13.951711 11.628819 9.545953 43 H 9.708714 11.151920 13.124195 11.556198 9.249555 44 H 6.017129 7.076548 9.016816 8.240424 6.055914 45 H 4.816818 5.495596 7.296108 6.594491 4.524813 46 H 5.846371 6.912912 8.486339 6.391227 4.054994 47 H 5.425602 7.014918 8.910979 7.564516 5.173492 48 H 6.740475 8.146999 9.955379 8.097714 5.712004 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.462356 5.951565 4.498816 0.000000 45 H 4.572096 7.184392 6.067719 1.775075 0.000000 46 H 3.533157 6.475356 6.117861 4.772149 4.395161 47 H 4.927755 6.944640 6.044626 4.952703 4.849636 48 H 3.563762 5.208181 4.622191 4.450498 4.753340 46 47 48 46 H 0.000000 47 H 1.778627 0.000000 48 H 1.773141 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319394 0.0727045 0.0650461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9823751462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9237441276 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000517 -0.000242 0.000370 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157195 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000727 -0.000011188 0.000010060 2 9 -0.000000748 -0.000000206 0.000001981 3 9 -0.000002097 0.000001197 0.000002476 4 8 -0.000002235 0.000001664 0.000023089 5 7 -0.000012203 0.000014276 -0.000003111 6 7 0.000006491 -0.000011509 -0.000008505 7 7 -0.000003231 -0.000001885 -0.000000670 8 7 0.000000722 -0.000012092 -0.000004942 9 7 -0.015868365 0.009272300 -0.014472812 10 6 0.000000627 -0.000000607 0.000000912 11 6 -0.000002484 0.000007903 0.000002672 12 6 0.000002719 0.000000584 -0.000005286 13 6 0.000005647 -0.000009415 0.000001915 14 6 -0.000008769 0.000003489 -0.000008826 15 6 -0.000003091 -0.000001575 -0.000000451 16 6 0.000009611 0.000003424 0.000002334 17 6 -0.000012492 0.000009938 0.000004132 18 6 0.000021439 -0.000007825 0.000002817 19 6 0.015523129 -0.009070652 0.014159772 20 6 -0.000044112 0.000025434 -0.000040644 21 6 0.000029683 -0.000037225 0.000072368 22 6 -0.000235828 0.000098130 0.000091352 23 6 0.000446458 -0.000261714 0.000410315 24 6 0.000043116 0.000016570 -0.000268740 25 6 0.000076475 -0.000021629 0.000025826 26 6 0.000015944 0.000004455 0.000001681 27 6 -0.000001881 -0.000005635 -0.000001334 28 6 0.000003381 -0.000000505 -0.000001642 29 6 0.000000486 0.000001576 0.000000834 30 6 -0.000000483 -0.000002047 -0.000000999 31 6 0.000001510 0.000000056 -0.000000677 32 1 -0.000000788 0.000000767 0.000000732 33 1 -0.000001371 0.000002548 0.000001925 34 1 -0.000002612 -0.000006320 -0.000010467 35 1 0.000004970 0.000006354 -0.000002400 36 1 -0.000001083 0.000004605 0.000002525 37 1 0.000004079 -0.000006816 0.000006041 38 1 0.000004033 -0.000000739 -0.000010451 39 1 -0.000008634 0.000003372 0.000006598 40 1 0.000006390 -0.000004270 0.000003284 41 1 0.000001319 0.000001604 0.000000152 42 1 -0.000000184 -0.000001042 -0.000000278 43 1 0.000000469 0.000000115 -0.000000007 44 1 -0.000011053 -0.000012800 0.000001274 45 1 0.000014213 0.000008005 0.000005135 46 1 0.000003554 0.000003116 -0.000004562 47 1 0.000003536 -0.000004148 0.000003280 48 1 -0.000005526 0.000000367 0.000001322 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868365 RMS 0.002727934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393144 RMS 0.001451271 Search for a local minimum. Step number 213 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311991 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 0.00001 0.00000 0.00002 0.00002 3.31653 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58096 0.00000 0.00000 0.00000 0.00000 2.58096 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55919 0.00000 0.00000 0.00000 0.00000 2.55920 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73525 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50379 R11 2.57879 0.00000 0.00000 0.00000 0.00000 2.57879 R12 2.49801 -0.00000 0.00000 -0.00000 -0.00000 2.49801 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61739 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94979 0.00000 0.00000 0.00000 0.00000 2.94979 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91131 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84910 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78243 -0.00003 0.00000 -0.00007 -0.00007 2.78237 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65623 0.00007 0.00000 0.00015 0.00015 2.65637 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86817 0.00000 0.00000 0.00001 0.00001 1.86817 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A5 2.26492 0.00000 0.00000 0.00000 0.00000 2.26492 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96725 -0.00001 0.00000 -0.00001 -0.00001 1.96723 A9 2.01419 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95474 0.00000 0.00000 0.00000 0.00000 1.95474 A16 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A17 1.85680 -0.00000 0.00000 -0.00000 -0.00000 1.85680 A18 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91596 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92499 0.00000 0.00000 0.00000 0.00000 1.92500 A23 1.86772 0.00000 0.00000 0.00000 0.00000 1.86772 A24 1.91652 -0.00000 0.00000 -0.00000 -0.00000 1.91652 A25 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A26 1.92871 -0.00000 0.00000 -0.00001 -0.00001 1.92870 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92620 0.00000 0.00000 0.00001 0.00001 1.92621 A29 1.88482 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91503 -0.00000 0.00000 -0.00001 -0.00001 1.91502 A31 1.90624 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89262 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98101 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16305 A42 1.93160 -0.00001 0.00000 -0.00002 -0.00002 1.93159 A43 2.11020 0.00000 0.00000 0.00000 0.00000 2.11021 A44 2.24107 0.00001 0.00000 0.00001 0.00001 2.24109 A45 1.98852 0.00001 0.00000 0.00002 0.00002 1.98854 A46 2.08397 -0.00000 0.00000 -0.00001 -0.00001 2.08396 A47 2.21065 -0.00001 0.00000 -0.00001 -0.00001 2.21063 A48 2.11822 -0.00002 0.00000 -0.00004 -0.00004 2.11817 A49 2.09343 -0.00002 0.00000 -0.00005 -0.00005 2.09338 A50 2.07154 0.00004 0.00000 0.00009 0.00009 2.07163 A51 2.11031 0.00001 0.00000 0.00003 0.00003 2.11034 A52 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A53 2.07643 -0.00002 0.00000 -0.00003 -0.00003 2.07639 A54 2.09354 -0.00004 0.00000 -0.00009 -0.00009 2.09345 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09968 -0.00000 0.00000 -0.00001 -0.00001 2.09968 A59 2.08735 0.00001 0.00000 0.00002 0.00002 2.08737 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09476 A61 2.08863 0.00002 0.00000 0.00004 0.00004 2.08867 A62 2.09970 0.00002 0.00000 0.00005 0.00005 2.09975 A63 2.10873 0.00001 0.00000 0.00003 0.00003 2.10876 A64 2.08064 0.00000 0.00000 0.00000 0.00000 2.08064 A65 2.09380 -0.00001 0.00000 -0.00003 -0.00003 2.09377 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13487 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05064 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14454 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D2 3.13285 -0.00000 0.00000 -0.00000 -0.00000 3.13285 D3 0.00752 -0.00000 0.00000 -0.00000 -0.00000 0.00752 D4 -3.10957 -0.00000 0.00000 -0.00001 -0.00001 -3.10958 D5 1.16476 0.00001 0.00000 0.00001 0.00001 1.16477 D6 -0.95081 0.00001 0.00000 0.00001 0.00001 -0.95080 D7 -3.04953 0.00001 0.00000 0.00002 0.00002 -3.04951 D8 0.01098 0.00000 0.00000 0.00000 0.00000 0.01098 D9 3.06146 -0.00000 0.00000 -0.00001 -0.00001 3.06146 D10 -0.01336 -0.00000 0.00000 -0.00000 -0.00000 -0.01336 D11 3.12859 0.00000 0.00000 0.00000 0.00000 3.12859 D12 -3.05270 0.00000 0.00000 0.00001 0.00001 -3.05269 D13 0.08925 0.00000 0.00000 0.00001 0.00001 0.08926 D14 -1.58778 0.00001 0.00000 0.00003 0.00003 -1.58776 D15 2.55667 0.00001 0.00000 0.00003 0.00003 2.55670 D16 0.50566 0.00001 0.00000 0.00003 0.00003 0.50569 D17 1.44203 0.00001 0.00000 0.00002 0.00002 1.44204 D18 -0.69671 0.00001 0.00000 0.00002 0.00002 -0.69669 D19 -2.74772 0.00001 0.00000 0.00002 0.00002 -2.74770 D20 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D21 3.12871 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13621 D24 0.00916 0.00000 0.00000 0.00000 0.00000 0.00916 D25 -3.13281 -0.00000 0.00000 -0.00000 -0.00000 -3.13281 D26 -0.00682 -0.00000 0.00000 -0.00000 -0.00000 -0.00682 D27 -3.13997 0.00000 0.00000 0.00001 0.00001 -3.13997 D28 0.01296 0.00000 0.00000 0.00000 0.00000 0.01296 D29 -3.13908 -0.00000 0.00000 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-1.04637 D48 -0.03483 0.00000 0.00000 0.00001 0.00001 -0.03483 D49 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D50 2.04141 0.00000 0.00000 0.00001 0.00001 2.04142 D51 -1.06397 0.00000 0.00000 0.00000 0.00000 -1.06397 D52 -2.13118 0.00000 0.00000 0.00000 0.00000 -2.13117 D53 1.04662 -0.00000 0.00000 -0.00000 -0.00000 1.04662 D54 0.99828 -0.00000 0.00000 -0.00001 -0.00001 0.99827 D55 3.09721 -0.00000 0.00000 -0.00000 -0.00000 3.09721 D56 -1.08909 -0.00000 0.00000 -0.00000 -0.00000 -1.08909 D57 -1.13582 -0.00001 0.00000 -0.00001 -0.00001 -1.13583 D58 0.96312 -0.00001 0.00000 -0.00001 -0.00001 0.96311 D59 3.06000 -0.00001 0.00000 -0.00001 -0.00001 3.05999 D60 3.07497 -0.00000 0.00000 -0.00001 -0.00001 3.07496 D61 -1.10928 -0.00000 0.00000 -0.00001 -0.00001 -1.10929 D62 0.98760 -0.00000 0.00000 -0.00001 -0.00001 0.98759 D63 2.35464 0.00000 0.00000 0.00001 0.00001 2.35465 D64 -0.79613 0.00000 0.00000 0.00000 0.00000 -0.79613 D65 -1.78742 0.00001 0.00000 0.00001 0.00001 -1.78741 D66 1.34499 0.00000 0.00000 0.00000 0.00000 1.34499 D67 0.29335 0.00000 0.00000 0.00001 0.00001 0.29336 D68 -2.85742 0.00000 0.00000 0.00000 0.00000 -2.85742 D69 -0.01300 0.00000 0.00000 0.00000 0.00000 -0.01300 D70 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D71 3.10177 0.00000 0.00000 0.00001 0.00001 3.10177 D72 -0.02848 0.00000 0.00000 0.00001 0.00001 -0.02847 D73 2.87778 0.00002 0.00000 0.00004 0.00004 2.87781 D74 -0.26438 0.00002 0.00000 0.00004 0.00004 -0.26434 D75 -0.27573 0.00002 0.00000 0.00004 0.00004 -0.27569 D76 2.86531 0.00002 0.00000 0.00004 0.00004 2.86534 D77 3.12884 0.00000 0.00000 0.00000 0.00000 3.12884 D78 -0.03402 0.00000 0.00000 0.00000 0.00000 -0.03402 D79 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D80 3.10812 0.00000 0.00000 0.00000 0.00000 3.10813 D81 -3.13205 -0.00000 0.00000 -0.00000 -0.00000 -3.13205 D82 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D83 0.00900 -0.00000 0.00000 -0.00000 -0.00000 0.00900 D84 -3.13894 -0.00000 0.00000 -0.00000 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0.02090 D103 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02606 0.00000 0.00000 0.00000 0.00000 -0.02606 D106 3.10577 0.00000 0.00000 0.00001 0.00001 3.10577 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D111 0.01288 0.00000 0.00000 0.00000 0.00000 0.01288 D112 -3.12682 -0.00000 0.00000 -0.00000 -0.00000 -3.12682 D113 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D114 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D115 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D116 3.13807 0.00000 0.00000 0.00000 0.00000 3.13807 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D119 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D120 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D121 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D122 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D123 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032673 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.635490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012219 7.923175 6.659589 2 9 0 -2.050067 10.792573 2.835512 3 9 0 2.376098 9.527555 -0.064911 4 8 0 1.080887 8.396674 4.428075 5 7 0 1.117134 11.147286 5.106318 6 7 0 2.113343 10.853036 5.985514 7 7 0 2.783951 12.456594 4.519919 8 7 0 -0.511802 7.354759 6.482213 9 7 0 3.779702 4.328556 12.021216 10 6 0 3.082312 11.666369 5.591722 11 6 0 1.543518 12.096154 4.239203 12 6 0 -0.119997 10.396069 5.122083 13 6 0 -0.069515 9.166182 4.162170 14 6 0 -1.364862 8.292645 4.346339 15 6 0 -1.340165 7.063982 3.417235 16 6 0 -1.495710 7.844038 5.779774 17 6 0 -2.217719 7.247622 8.039865 18 6 0 -0.890985 7.016509 7.770704 19 6 0 3.001492 4.783303 11.311417 20 6 0 0.107965 6.452394 8.693597 21 6 0 -0.129800 6.385825 10.077435 22 6 0 0.812109 5.838485 10.937151 23 6 0 2.026803 5.348477 10.427013 24 6 0 2.278923 5.420042 9.047101 25 6 0 1.328357 5.966205 8.194473 26 6 0 0.044523 9.657037 2.719433 27 6 0 1.171769 9.351255 1.951174 28 6 0 1.279207 9.837833 0.654007 29 6 0 0.299172 10.633388 0.072795 30 6 0 -0.830306 10.946871 0.828372 31 6 0 -0.934607 10.457082 2.122371 32 1 0 4.036552 11.696113 6.099050 33 1 0 0.923810 12.479715 3.441144 34 1 0 0.969017 8.013556 5.317847 35 1 0 -2.228913 8.913816 4.098351 36 1 0 -2.763958 7.040296 8.947937 37 1 0 -1.050914 6.782814 10.491108 38 1 0 0.621265 5.794378 12.003862 39 1 0 3.217190 5.045475 8.652610 40 1 0 1.521407 6.015685 7.129439 41 1 0 1.961644 8.745932 2.374511 42 1 0 0.425115 10.994227 -0.941219 43 1 0 -1.629384 11.562960 0.432258 44 1 0 -0.946843 11.053884 4.849765 45 1 0 -0.261017 10.057219 6.148686 46 1 0 -0.443400 6.472660 3.611923 47 1 0 -2.221470 6.438666 3.583174 48 1 0 -1.328973 7.377643 2.370636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876757 0.000000 3 F 8.765096 5.440924 0.000000 4 O 4.685870 4.251995 4.810757 0.000000 5 N 5.464348 3.913252 5.563284 2.833231 0.000000 6 N 5.942209 5.221126 6.199483 3.086308 1.360883 7 N 7.663267 5.382743 5.455849 4.403614 2.199189 8 N 2.570339 5.242448 7.478359 2.800309 4.350837 9 N 9.370087 12.654916 13.231560 9.027125 10.069765 10 C 7.231539 5.890799 6.088576 4.006330 2.089734 11 C 6.635267 4.072287 5.080973 3.733076 1.354268 12 C 4.104154 3.018409 5.821488 2.433383 1.447435 13 C 4.054834 2.885785 4.896920 1.409353 2.494860 14 C 2.863812 3.000291 5.914297 2.449325 3.858348 15 C 3.747911 3.839890 5.657309 2.942679 5.056154 16 C 1.755032 4.203553 7.210095 2.961647 4.265202 17 C 1.729961 6.299213 9.591071 5.024555 5.910527 18 C 2.560518 6.321255 8.853025 4.119018 5.309879 19 C 8.225754 11.552946 12.341795 8.007845 9.085943 20 C 4.004489 7.603382 9.555758 4.787638 5.994081 21 C 4.727944 8.692083 10.909500 6.117561 6.995596 22 C 6.104830 9.918246 11.708999 6.998903 7.891453 23 C 6.798110 10.192641 11.298990 6.795110 7.922340 24 C 6.321556 9.283754 9.995492 5.624147 7.048464 25 C 5.002620 7.964047 9.055297 4.489340 6.035306 26 C 5.279657 2.385419 3.633949 2.362631 3.011405 27 C 6.458664 3.638637 2.355014 2.656035 3.630929 28 C 7.625567 4.093232 1.347697 4.044732 4.643706 29 C 7.854707 3.629995 2.357001 4.958067 5.125379 30 C 6.921458 2.353770 3.618486 4.807705 4.704626 31 C 5.596741 1.365787 4.075414 3.691039 3.686456 32 H 8.014639 6.965199 6.741971 4.734386 3.132049 33 H 6.827354 3.472345 4.807995 4.203561 2.141388 34 H 4.202223 4.795809 5.765948 0.975186 3.144351 35 H 2.855675 2.270788 6.238234 3.366145 4.147339 36 H 2.465288 7.207702 10.669492 6.087015 6.832882 37 H 4.452828 8.699691 11.432740 6.626424 7.262576 38 H 6.804061 10.778526 12.754268 8.023450 8.745035 39 H 7.145546 9.726858 9.838275 5.800088 7.363323 40 H 4.940955 7.349278 8.051236 3.627745 5.530803 41 H 6.616505 4.527149 2.594896 2.261600 3.733961 42 H 8.889258 4.520053 2.593333 6.000553 6.088925 43 H 7.344380 2.558534 4.520391 5.773862 5.437184 44 H 4.164443 2.311407 6.125819 3.369018 2.081956 45 H 3.519131 3.836479 6.770798 2.742011 2.043056 46 H 4.241591 4.673954 5.549871 2.586771 5.149817 47 H 3.506192 4.420960 6.632299 3.931057 5.969702 48 H 4.639617 3.521056 4.927633 3.328499 5.260951 6 7 8 9 10 6 N 0.000000 7 N 2.273562 0.000000 8 N 4.401822 6.382892 0.000000 9 N 9.042969 11.105223 7.632527 0.000000 10 C 1.324947 1.364637 5.683363 9.781015 0.000000 11 C 2.218028 1.321890 5.633495 11.220331 2.093301 12 C 2.437650 3.611271 3.354554 9.981002 3.476924 13 C 3.306801 4.370019 2.976487 9.999186 4.269493 14 C 4.619569 5.880583 2.483808 10.054068 5.719296 15 C 5.734083 6.877827 3.188232 10.379022 6.743045 16 C 4.703367 6.417041 1.304182 8.896302 5.966897 17 C 5.998122 8.033686 2.312555 7.767957 7.321821 18 C 5.189589 7.325796 1.385064 6.863473 6.492785 19 C 8.123774 10.249447 6.502064 1.147266 8.949751 20 C 5.542644 7.786585 2.467507 5.391233 6.756767 21 C 6.459991 8.730989 3.743044 4.826474 7.636978 22 C 7.166424 9.427003 4.888589 3.501670 8.227495 23 C 7.073511 9.273206 5.102071 2.579609 8.025578 24 C 6.238441 8.382332 4.255576 3.505573 7.183431 25 C 5.420038 7.599095 2.871603 4.830626 6.507115 26 C 4.046940 4.310886 4.446178 11.351980 4.638493 27 C 4.406564 4.340589 5.229792 11.551388 4.718423 28 C 5.491028 4.905858 6.583415 12.877036 5.565587 29 C 6.188677 5.410649 7.244842 13.950978 6.266696 30 C 5.938854 5.382345 6.706015 13.796160 6.206106 31 C 4.936665 4.855302 5.367625 12.560680 5.443749 32 H 2.102951 2.154297 6.299341 9.456157 1.081130 33 H 3.245750 2.150445 6.129784 12.174364 3.153671 34 H 3.133354 4.865312 1.995642 8.149499 4.228955 35 H 5.116361 6.152870 3.325948 10.949880 6.165697 36 H 6.863017 8.928769 3.354234 7.721274 8.175794 37 H 6.846868 9.085872 4.085217 5.630228 8.058328 38 H 8.002302 10.250451 5.848696 3.482048 9.036182 39 H 6.485340 8.496559 4.893751 3.489685 7.295442 40 H 5.005888 7.063209 2.519118 5.645865 6.060629 41 H 4.183568 4.364399 4.992646 10.764640 4.487236 42 H 7.130896 6.125900 8.320510 14.956910 7.084615 43 H 6.734289 6.081536 7.453851 14.693494 6.987906 44 H 3.270322 3.999402 4.066654 10.908711 4.142430 45 H 2.509489 4.204963 2.734488 9.145031 3.751988 46 H 5.599872 6.859134 3.003555 9.651321 6.582163 47 H 6.636904 7.883349 3.488068 10.567270 7.713186 48 H 6.082372 6.879775 4.192059 11.337072 6.944638 11 12 13 14 15 11 C 0.000000 12 C 2.537134 0.000000 13 C 3.345527 1.560963 0.000000 14 C 4.789242 2.564345 1.573184 0.000000 15 C 5.857817 3.936766 2.566851 1.540602 0.000000 16 C 5.448923 2.972879 2.529573 1.507682 2.492844 17 C 7.218047 4.777720 4.830339 3.932121 4.708772 18 C 6.648391 4.362459 4.279886 3.685019 4.376838 19 C 10.277145 8.919344 8.930423 8.938280 9.293525 20 C 7.331744 5.325434 5.284882 4.945139 5.505553 21 C 8.336235 6.374768 6.536389 6.164966 6.803172 22 C 9.195428 7.446839 7.599421 7.362127 7.917276 23 C 9.168081 7.630807 7.630051 7.559505 7.963442 24 C 8.259974 6.776535 6.588723 6.605012 6.891714 25 C 7.298406 5.582204 5.334170 5.241554 5.581051 26 C 3.241293 2.519120 1.528212 2.548481 3.021294 27 C 3.592735 3.579799 2.542349 3.645815 3.700103 28 C 4.245410 4.715199 3.818032 4.797085 4.710709 29 C 4.587706 5.072213 4.360231 5.148909 5.158814 30 C 4.311572 4.386784 3.855368 4.439229 4.694571 31 C 3.648101 3.108953 2.564291 3.133040 3.654351 32 H 3.135966 4.463348 5.197292 6.620489 7.586689 33 H 1.080766 2.873442 3.533564 4.856846 5.869950 34 H 4.261588 2.626907 1.934602 2.543366 3.137887 35 H 4.937444 2.773560 2.175031 1.092674 2.162332 36 H 8.141758 5.734885 5.889226 4.969965 5.711078 37 H 8.605171 6.538245 6.833670 6.335325 7.085365 38 H 10.042553 8.311674 8.563783 8.296006 8.898835 39 H 8.484776 7.227053 6.924356 7.076954 7.228624 40 H 6.732463 5.090329 4.611003 4.610937 4.802913 41 H 3.856928 3.821692 2.738237 3.893484 3.849437 42 H 5.413117 6.117072 5.443435 6.201680 6.128553 43 H 4.984419 5.063037 4.699997 5.107344 5.406897 44 H 2.767853 1.091124 2.192239 2.837714 4.257483 45 H 3.325617 1.090238 2.185605 2.753299 4.193430 46 H 5.997084 4.216435 2.774459 2.168134 1.091674 47 H 6.827348 4.737665 3.522142 2.180237 1.093277 48 H 5.831561 4.259459 2.827490 2.177595 1.092647 16 17 18 19 20 16 C 0.000000 17 C 2.446431 0.000000 18 C 2.239263 1.373347 0.000000 19 C 7.758351 6.634462 5.716226 0.000000 20 C 3.605386 2.543335 1.472364 4.243978 0.000000 21 C 4.739408 3.042004 2.509616 3.727705 1.405693 22 C 5.995566 4.422644 3.783471 2.459042 2.430275 23 C 6.342929 5.226967 4.283899 1.432345 2.811637 24 C 5.549688 4.957252 3.771765 2.460624 2.429768 25 C 4.163218 3.773670 2.491626 3.730145 1.405298 26 C 3.876205 6.263387 5.776063 10.311118 6.779705 27 C 4.903603 7.279152 6.600979 10.574886 7.415884 28 C 6.160265 8.572548 7.957197 11.920358 8.801591 29 C 6.600885 9.015119 8.588137 12.955025 9.583084 30 C 5.881047 8.222834 7.977932 12.750156 9.107274 31 C 4.529838 6.853010 6.613858 11.494487 7.765661 32 H 6.748803 7.916548 6.998124 8.719350 7.047131 33 H 5.728243 7.641481 7.203137 11.202353 8.036321 34 H 2.513363 4.260437 3.235772 7.105518 3.817634 35 H 2.123487 4.279237 4.344653 9.820724 5.712782 36 H 3.505954 1.079794 2.212345 6.627253 2.942492 37 H 4.849815 2.754282 2.735103 4.592706 2.164076 38 H 6.886361 5.087732 4.658340 2.677169 3.413842 39 H 6.188422 5.896027 4.641102 2.680395 3.412972 40 H 3.777229 4.040743 2.689331 4.604168 2.152933 41 H 4.935840 7.197794 6.344076 9.831175 6.973327 42 H 7.667138 10.083724 9.667056 13.976423 10.656383 43 H 6.514919 8.766069 8.664193 13.629559 9.868433 44 H 3.386634 5.126354 4.983514 9.831709 6.087806 45 H 2.561003 3.911404 3.503387 8.069198 4.428034 46 H 2.772654 4.832748 4.218005 8.602524 5.111538 47 H 2.706815 4.529517 4.431648 9.473400 5.616304 48 H 3.444931 5.739943 5.429824 10.267478 6.549864 21 22 23 24 25 21 C 0.000000 22 C 1.387762 0.000000 23 C 2.418518 1.405642 0.000000 24 C 2.792180 2.428771 1.404579 0.000000 25 C 2.418233 2.793762 2.419431 1.388828 0.000000 26 C 8.054279 9.094032 9.049857 7.936249 6.726554 27 C 8.747798 9.654879 9.412393 8.187331 7.103651 28 C 10.134232 11.043370 10.780763 9.537312 8.476470 29 C 10.877437 11.886481 11.752652 10.565820 9.423560 30 C 10.336296 11.444673 11.473403 10.380782 9.150208 31 C 8.972508 10.103603 10.189940 9.146061 7.884124 32 H 7.834870 8.253245 7.941211 7.153273 6.675100 33 H 9.071160 10.015414 10.043580 9.116033 8.073636 34 H 5.148843 6.027614 5.858766 4.727526 3.549049 35 H 6.822497 8.091641 8.418713 7.550971 6.174205 36 H 2.939879 4.264924 5.291626 5.297707 4.297491 37 H 1.084978 2.135782 3.396141 3.876869 3.406217 38 H 2.150588 1.084546 2.158893 3.410336 3.878267 39 H 3.876726 3.410631 2.158086 1.084559 2.150656 40 H 3.399143 3.877264 3.402144 2.146171 1.083519 41 H 8.323418 9.115562 8.740122 7.462283 6.480732 42 H 11.956422 12.954810 12.793615 11.587695 10.466982 43 H 11.049023 12.209966 12.324066 11.279442 10.016181 44 H 7.055981 8.206739 8.514689 7.730677 6.499853 45 H 5.378794 6.471376 6.760950 6.029553 4.842288 46 H 6.473696 7.459051 7.335608 6.169295 4.939169 47 H 6.822998 7.977706 8.128620 7.151617 5.838542 48 H 7.862346 8.963170 8.960132 7.837366 6.555200 26 27 28 29 30 26 C 0.000000 27 C 1.398002 0.000000 28 C 2.413113 1.389584 0.000000 29 C 2.832455 2.435898 1.389670 0.000000 30 C 2.450532 2.795529 2.389647 1.394593 0.000000 31 C 1.398303 2.385159 2.727735 2.398762 1.387518 32 H 5.613906 5.559696 6.380020 7.170297 7.213024 33 H 3.043275 3.474012 3.856680 3.891642 3.500444 34 H 3.210525 3.628365 5.017530 5.901083 5.656614 35 H 2.760852 4.045536 5.002421 5.055022 4.096606 36 H 7.316362 8.353751 9.641715 10.052921 9.215621 37 H 8.358234 9.190630 10.560831 11.188874 10.524091 38 H 10.072408 10.677592 12.066550 12.879058 12.391401 39 H 8.156893 8.223912 9.523661 10.646729 10.603178 40 H 5.906672 6.169497 7.523210 8.521342 8.339699 41 H 2.150450 1.081449 2.148977 3.409428 3.876810 42 H 3.915776 3.409221 2.147432 1.083646 2.170202 43 H 3.415505 3.878815 3.388973 2.170863 1.083973 44 H 2.733551 3.973574 4.902903 4.954676 4.024504 45 H 3.466018 4.491143 5.710685 6.128804 5.424141 46 H 3.342883 3.695019 4.800107 5.512576 5.283599 47 H 4.029724 4.760322 5.691141 6.022631 5.463349 48 H 2.683987 3.213223 3.975167 4.304742 3.920030 31 32 33 34 35 31 C 0.000000 32 H 6.485491 0.000000 33 H 3.046952 4.167452 0.000000 34 H 4.450356 4.856055 4.844649 0.000000 35 H 2.821594 7.141431 4.804916 3.538982 0.000000 36 H 7.849159 8.720076 8.573895 5.297159 5.226360 37 H 9.140543 8.325442 9.276648 5.688363 6.840774 38 H 11.036549 9.020059 10.867631 7.053261 8.963901 39 H 9.442824 7.170984 9.364128 4.998443 8.084886 40 H 7.129428 6.297215 7.466212 2.752906 5.625972 41 H 3.373408 5.184689 4.019445 3.191380 4.534377 42 H 3.394547 7.943583 4.654082 6.953857 6.063764 43 H 2.135921 8.014555 4.051251 6.574110 4.562634 44 H 2.791952 5.177586 2.741632 3.623977 2.605421 45 H 4.101808 4.599732 3.821398 2.525833 3.063309 46 H 4.282018 7.317119 6.163046 2.698048 3.063317 47 H 4.465157 8.551796 6.812285 3.958355 2.528207 48 H 3.114500 7.831929 5.679098 3.790936 2.480871 36 37 38 39 40 36 H 0.000000 37 H 2.319955 0.000000 38 H 4.727656 2.462035 0.000000 39 H 6.311945 4.961364 4.304715 0.000000 40 H 4.766667 4.301876 4.961778 2.477305 0.000000 41 H 8.273477 8.877414 10.160349 7.394884 5.500672 42 H 11.117516 12.272439 13.951775 11.628623 9.545850 43 H 9.708683 11.151900 13.124175 11.555997 9.249430 44 H 6.017127 7.076555 9.016789 8.240254 6.055792 45 H 4.816881 5.495661 7.296117 6.594326 4.524699 46 H 5.846387 6.912919 8.486355 6.391033 4.054900 47 H 5.425581 7.014855 8.910906 7.564336 5.173396 48 H 6.740465 8.146975 9.955361 8.097518 5.711900 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462378 5.951581 4.498820 0.000000 45 H 4.572099 7.184394 6.067720 1.775076 0.000000 46 H 3.533156 6.475337 6.117841 4.772141 4.395168 47 H 4.927756 6.944615 6.044603 4.952693 4.849655 48 H 3.563760 5.208156 4.622167 4.450489 4.753349 46 47 48 46 H 0.000000 47 H 1.778627 0.000000 48 H 1.773141 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320807 0.0727567 0.0650969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8535376315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7948923971 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000555 0.000232 -0.000352 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120198 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002309 0.000004390 -0.000022420 2 9 0.000002025 0.000001710 -0.000003134 3 9 0.000005415 -0.000000507 -0.000003280 4 8 0.000002338 0.000010944 0.000009769 5 7 -0.000005359 0.000016675 -0.000002663 6 7 0.000005047 -0.000006868 -0.000013000 7 7 0.000005036 0.000002315 -0.000000310 8 7 -0.000007286 -0.000001134 0.000000451 9 7 0.027138293 -0.015854226 0.024749500 10 6 -0.000001950 0.000000122 -0.000001454 11 6 -0.000005893 0.000002057 0.000007102 12 6 -0.000003623 -0.000003590 -0.000003225 13 6 0.000001005 -0.000018249 0.000004237 14 6 -0.000007716 -0.000000470 -0.000005851 15 6 -0.000001402 0.000004101 -0.000003173 16 6 -0.000021884 0.000012338 0.000000740 17 6 0.000026135 -0.000001902 -0.000003351 18 6 -0.000037062 0.000006669 -0.000007028 19 6 -0.026548602 0.015512363 -0.024212290 20 6 0.000076371 -0.000038952 0.000069896 21 6 -0.000062746 0.000036806 -0.000128378 22 6 0.000403169 -0.000164697 -0.000155716 23 6 -0.000764227 0.000446171 -0.000701333 24 6 -0.000074375 -0.000029330 0.000460048 25 6 -0.000116725 0.000069828 -0.000039557 26 6 0.000018899 0.000004831 0.000004714 27 6 -0.000003264 -0.000003561 -0.000002647 28 6 -0.000004830 0.000001516 0.000003248 29 6 0.000002128 0.000000948 0.000000143 30 6 -0.000001390 -0.000001609 -0.000000597 31 6 -0.000001003 0.000000291 0.000001149 32 1 -0.000000463 0.000000826 0.000000677 33 1 -0.000001479 0.000001866 0.000002128 34 1 -0.000010773 -0.000015800 0.000004732 35 1 0.000005556 0.000004837 -0.000002639 36 1 0.000003226 0.000003392 -0.000001512 37 1 -0.000011067 0.000003302 -0.000010689 38 1 -0.000008419 0.000000550 0.000017768 39 1 0.000015236 -0.000004136 -0.000010546 40 1 -0.000011535 0.000003901 -0.000005426 41 1 0.000000423 0.000001205 0.000001688 42 1 -0.000000124 -0.000000920 -0.000000657 43 1 0.000000271 0.000000173 -0.000000181 44 1 -0.000010241 -0.000012317 0.000001752 45 1 0.000012999 0.000005230 0.000002834 46 1 0.000003499 0.000002853 -0.000003552 47 1 0.000003900 -0.000002641 0.000005047 48 1 -0.000005223 -0.000001302 -0.000003014 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138293 RMS 0.004665064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004841 RMS 0.002481828 Search for a local minimum. Step number 214 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312014 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 -0.00002 0.00000 -0.00002 -0.00002 3.31651 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58096 -0.00000 0.00000 -0.00000 -0.00000 2.58096 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55920 -0.00000 0.00000 -0.00000 -0.00000 2.55919 R9 2.73525 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50379 0.00000 0.00000 0.00000 0.00000 2.50379 R11 2.57879 -0.00000 0.00000 -0.00000 -0.00000 2.57879 R12 2.49801 0.00000 0.00000 0.00000 0.00000 2.49801 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61739 0.00000 0.00000 0.00000 0.00000 2.61740 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94979 -0.00000 0.00000 -0.00000 -0.00000 2.94979 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84910 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78237 0.00005 0.00000 0.00007 0.00007 2.78243 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65637 -0.00012 0.00000 -0.00014 -0.00014 2.65623 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86817 -0.00001 0.00000 -0.00001 -0.00001 1.86817 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10182 0.00000 0.00000 0.00001 0.00001 2.10183 A5 2.26492 -0.00000 0.00000 -0.00000 -0.00000 2.26491 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96723 0.00001 0.00000 0.00002 0.00002 1.96725 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01419 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95474 0.00000 0.00000 0.00000 0.00000 1.95474 A16 1.90930 -0.00000 0.00000 -0.00000 -0.00000 1.90930 A17 1.85680 0.00000 0.00000 0.00000 0.00000 1.85680 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A20 1.90114 0.00000 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0.00001 2.09615 A58 2.09968 0.00001 0.00000 0.00001 0.00001 2.09969 A59 2.08737 -0.00002 0.00000 -0.00002 -0.00002 2.08735 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08863 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10876 -0.00002 0.00000 -0.00003 -0.00003 2.10873 A64 2.08064 -0.00000 0.00000 -0.00000 -0.00000 2.08064 A65 2.09377 0.00002 0.00000 0.00003 0.00003 2.09380 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10011 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 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0.00000 -0.00000 -0.00000 0.00900 D84 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D85 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D86 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D87 -3.11404 -0.00000 0.00000 -0.00000 -0.00000 -3.11404 D88 0.01748 -0.00000 0.00000 -0.00000 -0.00000 0.01748 D89 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D91 0.00963 -0.00000 0.00000 -0.00000 -0.00000 0.00962 D92 -3.12908 -0.00000 0.00000 -0.00000 -0.00000 -3.12908 D93 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D94 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D95 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D96 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D97 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D100 0.00424 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.10835 -0.00000 0.00000 -0.00000 -0.00000 -3.10835 D102 0.02090 -0.00000 0.00000 -0.00000 -0.00000 0.02089 D103 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02606 0.00000 0.00000 0.00000 0.00000 -0.02606 D106 3.10577 0.00000 0.00000 0.00000 0.00000 3.10577 D107 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D108 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D111 0.01288 0.00000 0.00000 0.00000 0.00000 0.01288 D112 -3.12682 -0.00000 0.00000 -0.00000 -0.00000 -3.12682 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00162 D115 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D116 3.13807 0.00000 0.00000 0.00000 0.00000 3.13807 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D119 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D120 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D121 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D122 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D123 -0.00807 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032641 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.384094D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012768 7.923626 6.658979 2 9 0 -2.050128 10.792972 2.834927 3 9 0 2.376204 9.527599 -0.065090 4 8 0 1.080516 8.396839 4.427784 5 7 0 1.116893 11.147471 5.106003 6 7 0 2.113033 10.853162 5.985255 7 7 0 2.783821 12.456690 4.519709 8 7 0 -0.512379 7.355059 6.481786 9 7 0 3.796975 4.317911 12.037824 10 6 0 3.082071 11.666443 5.591525 11 6 0 1.543383 12.096318 4.238919 12 6 0 -0.120285 10.396322 5.121684 13 6 0 -0.069808 9.166429 4.161779 14 6 0 -1.365228 8.292983 4.345844 15 6 0 -1.340540 7.064318 3.416745 16 6 0 -1.496213 7.844396 5.779272 17 6 0 -2.218383 7.248023 8.039315 18 6 0 -0.891652 7.016829 7.770258 19 6 0 3.000882 4.783181 11.311607 20 6 0 0.107229 6.452647 8.693239 21 6 0 -0.130568 6.386058 10.076993 22 6 0 0.811370 5.838619 10.936742 23 6 0 2.025890 5.348631 10.426783 24 6 0 2.278057 5.420186 9.047111 25 6 0 1.327589 5.966411 8.194288 26 6 0 0.044388 9.657273 2.719050 27 6 0 1.171679 9.351403 1.950892 28 6 0 1.279269 9.837965 0.653731 29 6 0 0.299346 10.633588 0.072425 30 6 0 -0.830176 10.947161 0.827900 31 6 0 -0.934630 10.457389 2.121894 32 1 0 4.036283 11.696131 6.098911 33 1 0 0.923743 12.479917 3.440826 34 1 0 0.968531 8.013724 5.317551 35 1 0 -2.229217 8.914211 4.097785 36 1 0 -2.764694 7.040735 8.947349 37 1 0 -1.051684 6.783077 10.490645 38 1 0 0.620471 5.794503 12.003456 39 1 0 3.216353 5.045565 8.652707 40 1 0 1.520760 6.015866 7.129273 41 1 0 1.961470 8.746025 2.374304 42 1 0 0.425406 10.994411 -0.941580 43 1 0 -1.629172 11.563307 0.431711 44 1 0 -0.947072 11.054185 4.849303 45 1 0 -0.261400 10.057481 6.148276 46 1 0 -0.443828 6.472938 3.611503 47 1 0 -2.221898 6.439061 3.582623 48 1 0 -1.329250 7.377971 2.370143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876802 0.000000 3 F 8.765093 5.440927 0.000000 4 O 4.685844 4.252009 4.810753 0.000000 5 N 5.464339 3.913243 5.563277 2.833245 0.000000 6 N 5.942215 5.221121 6.199440 3.086314 1.360881 7 N 7.663262 5.382705 5.455833 4.403645 2.199192 8 N 2.570333 5.242471 7.478330 2.800276 4.350826 9 N 9.397114 12.681023 13.252923 9.051493 10.093358 10 C 7.231542 5.890777 6.088529 4.006348 2.089735 11 C 6.635250 4.072250 5.080985 3.733103 1.354267 12 C 4.104139 3.018424 5.821492 2.433383 1.447439 13 C 4.054821 2.885801 4.896922 1.409352 2.494864 14 C 2.863809 3.000317 5.914299 2.449319 3.858349 15 C 3.747911 3.839908 5.657307 2.942673 5.056155 16 C 1.755021 4.203581 7.210087 2.961629 4.265198 17 C 1.729976 6.299257 9.591042 5.024507 5.910505 18 C 2.560538 6.321299 8.852996 4.118982 5.309869 19 C 8.226380 11.553545 12.342162 8.008331 9.086425 20 C 4.004544 7.603449 9.555727 4.787617 5.994085 21 C 4.728003 8.692130 10.909402 6.117478 6.995567 22 C 6.104960 9.918326 11.708868 6.998819 7.891436 23 C 6.798163 10.192696 11.298934 6.795094 7.922343 24 C 6.321646 9.283924 9.995633 5.624300 7.048576 25 C 5.002655 7.964133 9.055329 4.489385 6.035336 26 C 5.279656 2.385421 3.633954 2.362631 3.011395 27 C 6.458655 3.638636 2.355018 2.656030 3.630921 28 C 7.625567 4.093231 1.347701 4.044728 4.643695 29 C 7.854723 3.629992 2.357003 4.958066 5.125365 30 C 6.921484 2.353766 3.618489 4.807707 4.704611 31 C 5.596763 1.365785 4.075418 3.691044 3.686443 32 H 8.014647 6.965177 6.741906 4.734400 3.132049 33 H 6.827327 3.472291 4.808042 4.203592 2.141386 34 H 4.202176 4.795826 5.765951 0.975194 3.144381 35 H 2.855682 2.270821 6.238243 3.366141 4.147337 36 H 2.465295 7.207746 10.669461 6.086964 6.832857 37 H 4.452906 8.699781 11.432689 6.626371 7.262577 38 H 6.804192 10.778623 12.754153 8.023379 8.745030 39 H 7.145637 9.727028 9.838418 5.800242 7.363429 40 H 4.941012 7.349380 8.051268 3.627794 5.530831 41 H 6.616480 4.527150 2.594900 2.261590 3.733957 42 H 8.889277 4.520050 2.593334 6.000551 6.088911 43 H 7.344418 2.558528 4.520394 5.773866 5.437168 44 H 4.164423 2.311423 6.125838 3.369018 2.081958 45 H 3.519116 3.836506 6.770794 2.742000 2.043062 46 H 4.241587 4.673967 5.549854 2.586762 5.149819 47 H 3.506191 4.420984 6.632302 3.931047 5.969701 48 H 4.639621 3.521068 4.927642 3.328505 5.260957 6 7 8 9 10 6 N 0.000000 7 N 2.273562 0.000000 8 N 4.401824 6.382893 0.000000 9 N 9.065250 11.126017 7.659266 0.000000 10 C 1.324947 1.364636 5.683368 9.801367 0.000000 11 C 2.218024 1.321892 5.633484 11.243007 2.093298 12 C 2.437656 3.611277 3.354534 10.006248 3.476930 13 C 3.306801 4.370027 2.976468 10.024581 4.269495 14 C 4.619576 5.880586 2.483808 10.080481 5.719302 15 C 5.734087 6.877832 3.188237 10.404798 6.743050 16 C 4.703378 6.417043 1.304188 8.923195 5.966907 17 C 5.998113 8.033672 2.312532 7.794752 7.321812 18 C 5.189588 7.325794 1.385067 6.890537 6.492786 19 C 8.124221 10.249865 6.502671 1.173725 8.950153 20 C 5.542650 7.786593 2.467547 5.418263 6.756774 21 C 6.459960 8.730959 3.743028 4.852596 7.636946 22 C 7.166393 9.426969 4.888613 3.526864 8.227452 23 C 7.073516 9.273213 5.102114 2.606641 8.025584 24 C 6.238543 8.382455 4.255720 3.530792 7.183539 25 C 5.420064 7.599136 2.871670 4.856768 6.507146 26 C 4.046918 4.310870 4.446163 11.376742 4.638469 27 C 4.406531 4.340580 5.229765 11.574732 4.718391 28 C 5.490988 4.905832 6.583392 12.899900 5.565540 29 C 6.188638 5.410606 7.244829 13.974690 6.266643 30 C 5.938824 5.382295 6.706013 13.820994 6.206058 31 C 4.936643 4.855265 5.367626 12.585982 5.443715 32 H 2.102951 2.154296 6.299350 9.474496 1.081130 33 H 3.245745 2.150446 6.129767 12.197630 3.153669 34 H 3.133389 4.865365 1.995589 8.174424 4.229004 35 H 5.116368 6.152864 3.325951 10.976574 6.165698 36 H 6.863004 8.928751 3.354211 7.747277 8.175781 37 H 6.846866 9.085872 4.085214 5.655112 8.058324 38 H 8.002282 10.250429 5.848720 3.503096 9.036151 39 H 6.485430 8.496677 4.893884 3.510786 7.295539 40 H 5.005896 7.063240 2.519192 5.670810 6.060642 41 H 4.183536 4.364409 4.992606 10.787071 4.487215 42 H 7.130854 6.125852 8.320497 14.980255 7.084557 43 H 6.734261 6.081478 7.453857 14.718719 6.987856 44 H 3.270327 3.999402 4.066631 10.934267 4.142433 45 H 2.509505 4.204974 2.734466 9.170597 3.752004 46 H 5.599876 6.859144 3.003558 9.676334 6.582170 47 H 6.636909 7.883351 3.488073 10.593231 7.713190 48 H 6.082376 6.879780 4.192065 11.362491 6.944641 11 12 13 14 15 11 C 0.000000 12 C 2.537134 0.000000 13 C 3.345532 1.560962 0.000000 14 C 4.789238 2.564341 1.573181 0.000000 15 C 5.857816 3.936762 2.566848 1.540602 0.000000 16 C 5.448915 2.972865 2.529562 1.507681 2.492848 17 C 7.218023 4.777695 4.830315 3.932117 4.708770 18 C 6.648380 4.362445 4.279875 3.685031 4.376852 19 C 10.277607 8.919876 8.930960 8.938875 9.294104 20 C 7.331748 5.325443 5.284892 4.945181 5.505594 21 C 8.336204 6.374748 6.536353 6.164967 6.803159 22 C 9.195405 7.446847 7.599402 7.362161 7.917285 23 C 9.168084 7.630814 7.630059 7.559544 7.963483 24 C 8.260096 6.776647 6.588874 6.605179 6.891910 25 C 7.298443 5.582235 5.334225 5.241633 5.581149 26 C 3.241285 2.519119 1.528214 2.548483 3.021295 27 C 3.592741 3.579797 2.542347 3.645812 3.700099 28 C 4.245409 4.715201 3.818032 4.797086 4.710708 29 C 4.587688 5.072219 4.360235 5.148917 5.158817 30 C 4.311541 4.386792 3.855375 4.439242 4.694578 31 C 3.648072 3.108959 2.564299 3.133053 3.654359 32 H 3.135964 4.463354 5.197293 6.620496 7.586694 33 H 1.080765 2.873438 3.533570 4.856836 5.869947 34 H 4.261628 2.626910 1.934602 2.543350 3.137873 35 H 4.937432 2.773557 2.175030 1.092673 2.162329 36 H 8.141730 5.734857 5.889199 4.969958 5.711073 37 H 8.605172 6.538256 6.833666 6.335354 7.085379 38 H 10.042543 8.311693 8.563776 8.296048 8.898853 39 H 8.484896 7.227162 6.924508 7.077123 7.228827 40 H 6.732499 5.090367 4.611070 4.611037 4.803035 41 H 3.856949 3.821686 2.738229 3.893473 3.849428 42 H 5.413099 6.117079 5.443439 6.201688 6.128556 43 H 4.984380 5.063047 4.700005 5.107360 5.406907 44 H 2.767847 1.091124 2.192238 2.837703 4.257474 45 H 3.325619 1.090238 2.185601 2.753298 4.193427 46 H 5.997088 4.216429 2.774453 2.168133 1.091674 47 H 6.827344 4.737658 3.522137 2.180234 1.093276 48 H 5.831564 4.259462 2.827496 2.177598 1.092649 16 17 18 19 20 16 C 0.000000 17 C 2.446423 0.000000 18 C 2.239283 1.373338 0.000000 19 C 7.758971 6.635064 5.716832 0.000000 20 C 3.605440 2.543366 1.472399 4.244549 0.000000 21 C 4.739424 3.042053 2.509611 3.728199 1.405616 22 C 5.995630 4.422771 3.783528 2.459357 2.430257 23 C 6.342981 5.227001 4.283931 1.432919 2.811634 24 C 5.549836 4.957279 3.771827 2.460934 2.429751 25 C 4.163290 3.773654 2.491628 3.730633 1.405224 26 C 3.876201 6.263373 5.776056 10.311628 6.779714 27 C 4.903592 7.279123 6.600954 10.575331 7.415867 28 C 6.160259 8.572527 7.957177 11.920785 8.801577 29 C 6.600888 9.015118 8.588135 12.955492 9.583090 30 C 5.881058 8.222849 7.977946 12.750677 9.107302 31 C 4.529848 6.853024 6.613873 11.495031 7.765695 32 H 6.748817 7.916544 6.998129 8.719698 7.047136 33 H 5.728225 7.641450 7.203122 11.202832 8.036325 34 H 2.513329 4.260366 3.235715 7.106023 3.817600 35 H 2.123487 4.279248 4.344675 9.821333 5.712835 36 H 3.505942 1.079792 2.212329 6.627830 2.942510 37 H 4.849850 2.754339 2.735097 4.593131 2.164009 38 H 6.886427 5.087850 4.658386 2.677272 3.413811 39 H 6.188567 5.896052 4.641154 2.680489 3.412942 40 H 3.777321 4.040740 2.689335 4.604584 2.152867 41 H 4.935819 7.197745 6.344032 9.831577 6.973287 42 H 7.667142 10.083725 9.667053 13.976875 10.656387 43 H 6.514936 8.766099 8.664218 13.630101 9.868474 44 H 3.386612 5.126331 4.983502 9.832253 6.087820 45 H 2.560991 3.911376 3.503371 8.069741 4.428042 46 H 2.772659 4.832735 4.218010 8.603076 5.111567 47 H 2.706816 4.529519 4.431666 9.473995 5.616353 48 H 3.444936 5.739944 5.429839 10.268045 6.549903 21 22 23 24 25 21 C 0.000000 22 C 1.387842 0.000000 23 C 2.418454 1.405420 0.000000 24 C 2.791960 2.428366 1.404352 0.000000 25 C 2.418037 2.793540 2.419362 1.388905 0.000000 26 C 8.054241 9.094001 9.049856 7.936406 6.726611 27 C 8.747722 9.654790 9.412364 8.187482 7.103694 28 C 10.134159 11.043279 10.780729 9.537461 8.476513 29 C 10.877395 11.886432 11.752636 10.565975 9.423613 30 C 10.336287 11.444674 11.473413 10.380943 9.150272 31 C 8.972506 10.103618 10.189959 9.146223 7.884192 32 H 7.834836 8.253188 7.941216 7.153371 6.675127 33 H 9.071130 10.015399 10.043583 9.116161 8.073676 34 H 5.148748 6.027527 5.858753 4.727675 3.549088 35 H 6.822523 8.091710 8.418760 7.551129 6.174280 36 H 2.939952 4.265091 5.291657 5.297685 4.297447 37 H 1.084982 2.135877 3.396052 3.876652 3.406044 38 H 2.150641 1.084559 2.158680 3.409939 3.878057 39 H 3.876519 3.410234 2.157869 1.084572 2.150706 40 H 3.398968 3.877044 3.402049 2.146261 1.083521 41 H 8.323310 9.115431 8.740072 7.462424 6.480762 42 H 11.956378 12.954755 12.793594 11.587848 10.467033 43 H 11.049036 12.209995 12.324088 11.279605 10.016251 44 H 7.055978 8.206775 8.514701 7.730782 6.499881 45 H 5.378781 6.471401 6.760960 6.029642 4.842304 46 H 6.473658 7.459022 7.335640 6.169504 4.939272 47 H 6.822999 7.977739 8.128670 7.151806 5.838639 48 H 7.862332 8.963173 8.960169 7.837568 6.555300 26 27 28 29 30 26 C 0.000000 27 C 1.398001 0.000000 28 C 2.413115 1.389584 0.000000 29 C 2.832458 2.435898 1.389670 0.000000 30 C 2.450534 2.795527 2.389646 1.394593 0.000000 31 C 1.398305 2.385159 2.727735 2.398763 1.387518 32 H 5.613878 5.559655 6.379961 7.170232 7.212969 33 H 3.043278 3.474043 3.856710 3.891648 3.500421 34 H 3.210530 3.628367 5.017532 5.901088 5.656621 35 H 2.760857 4.045538 5.002430 5.055038 4.096627 36 H 7.316347 8.353720 9.641693 10.052921 9.215638 37 H 8.358234 9.190595 10.560804 11.188880 10.524130 38 H 10.072391 10.677519 12.066477 12.879028 12.391421 39 H 8.157052 8.224066 9.523813 10.646885 10.603340 40 H 5.906741 6.169545 7.523257 8.521403 8.339776 41 H 2.150448 1.081449 2.148977 3.409428 3.876809 42 H 3.915778 3.409221 2.147432 1.083647 2.170202 43 H 3.415507 3.878814 3.388972 2.170863 1.083973 44 H 2.733557 3.973583 4.902919 4.954697 4.024525 45 H 3.466016 4.491135 5.710681 6.128809 5.424153 46 H 3.342876 3.695004 4.800092 5.512567 5.283596 47 H 4.029727 4.760320 5.691144 6.022642 5.463365 48 H 2.683996 3.213230 3.975174 4.304750 3.920039 31 32 33 34 35 31 C 0.000000 32 H 6.485454 0.000000 33 H 3.046924 4.167450 0.000000 34 H 4.450365 4.856104 4.844686 0.000000 35 H 2.821614 7.141434 4.804894 3.538969 0.000000 36 H 7.849172 8.720068 8.573859 5.297085 5.226368 37 H 9.140584 8.325433 9.276651 5.688292 6.840832 38 H 11.036581 9.020013 10.867629 7.053185 8.963980 39 H 9.442988 7.171065 9.364259 4.998593 8.085046 40 H 7.129510 6.297214 7.466258 2.752949 5.626069 41 H 3.373407 5.184657 4.019490 3.191378 4.534372 42 H 3.394549 7.943510 4.654090 6.953862 6.063782 43 H 2.135922 8.014498 4.051213 6.574119 4.562660 44 H 2.791968 5.177590 2.741618 3.623975 2.605411 45 H 4.101819 4.599748 3.821393 2.525822 3.063313 46 H 4.282018 7.317127 6.163050 2.698033 3.063315 47 H 4.465171 8.551802 6.812276 3.958330 2.528203 48 H 3.114509 7.831931 5.679101 3.790935 2.480870 36 37 38 39 40 36 H 0.000000 37 H 2.320033 0.000000 38 H 4.727813 2.462107 0.000000 39 H 6.311929 4.961159 4.304304 0.000000 40 H 4.766642 4.301733 4.961571 2.477372 0.000000 41 H 8.273425 8.877345 10.160233 7.395030 5.500701 42 H 11.117518 12.272445 13.951740 11.628778 9.545908 43 H 9.708716 11.151962 13.124225 11.556161 9.249514 44 H 6.017102 7.076585 9.016837 8.240358 6.055833 45 H 4.816851 5.495675 7.296150 6.594410 4.524721 46 H 5.846372 6.912907 8.486335 6.391249 4.055025 47 H 5.425581 7.014879 8.910945 7.564533 5.173520 48 H 6.740465 8.146993 9.955375 8.097730 5.712022 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.462381 5.951605 4.498843 0.000000 45 H 4.572082 7.184400 6.067737 1.775076 0.000000 46 H 3.533135 6.475326 6.117841 4.772131 4.395162 47 H 4.927746 6.944627 6.044623 4.952679 4.849649 48 H 3.563765 5.208163 4.622176 4.450488 4.753353 46 47 48 46 H 0.000000 47 H 1.778627 0.000000 48 H 1.773142 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319392 0.0727042 0.0650459 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9813756403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9227445776 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000517 -0.000242 0.000370 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157196 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000706 -0.000011085 0.000010093 2 9 -0.000000759 -0.000000231 0.000001970 3 9 -0.000002104 0.000001186 0.000002472 4 8 -0.000002392 0.000001320 0.000022761 5 7 -0.000011847 0.000013682 -0.000003441 6 7 0.000006373 -0.000011327 -0.000008316 7 7 -0.000003247 -0.000001850 -0.000000633 8 7 0.000000732 -0.000012054 -0.000004923 9 7 -0.015868336 0.009272361 -0.014472794 10 6 0.000000615 -0.000000571 0.000000936 11 6 -0.000002552 0.000008029 0.000002783 12 6 0.000002596 0.000000765 -0.000005069 13 6 0.000005663 -0.000009094 0.000001963 14 6 -0.000008649 0.000003489 -0.000008802 15 6 -0.000003048 -0.000001575 -0.000000448 16 6 0.000009605 0.000003241 0.000002275 17 6 -0.000012470 0.000010057 0.000004181 18 6 0.000021426 -0.000007861 0.000002800 19 6 0.015523094 -0.009070729 0.014159752 20 6 -0.000044118 0.000025430 -0.000040639 21 6 0.000029708 -0.000037165 0.000072380 22 6 -0.000235833 0.000098114 0.000091349 23 6 0.000446467 -0.000261691 0.000410318 24 6 0.000043134 0.000016611 -0.000268736 25 6 0.000076420 -0.000021763 0.000025809 26 6 0.000015707 0.000004254 0.000001597 27 6 -0.000001788 -0.000005459 -0.000001265 28 6 0.000003396 -0.000000479 -0.000001632 29 6 0.000000436 0.000001485 0.000000796 30 6 -0.000000437 -0.000001967 -0.000000965 31 6 0.000001484 0.000000019 -0.000000693 32 1 -0.000000785 0.000000758 0.000000725 33 1 -0.000001328 0.000002457 0.000001848 34 1 -0.000002424 -0.000005992 -0.000010307 35 1 0.000004903 0.000006281 -0.000002351 36 1 -0.000001113 0.000004465 0.000002476 37 1 0.000004101 -0.000006767 0.000006043 38 1 0.000004031 -0.000000743 -0.000010451 39 1 -0.000008635 0.000003369 0.000006599 40 1 0.000006399 -0.000004241 0.000003286 41 1 0.000001291 0.000001551 0.000000129 42 1 -0.000000147 -0.000000974 -0.000000249 43 1 0.000000459 0.000000097 -0.000000014 44 1 -0.000010940 -0.000012660 0.000001270 45 1 0.000014057 0.000007918 0.000005084 46 1 0.000003534 0.000003097 -0.000004534 47 1 0.000003514 -0.000004126 0.000003249 48 1 -0.000005488 0.000000368 0.000001322 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868336 RMS 0.002727933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393138 RMS 0.001451271 Search for a local minimum. Step number 215 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311991 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 0.00001 0.00000 0.00002 0.00002 3.31653 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58096 0.00000 0.00000 0.00000 0.00000 2.58096 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55919 0.00000 0.00000 0.00000 0.00000 2.55920 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50379 R11 2.57879 0.00000 0.00000 0.00000 0.00000 2.57879 R12 2.49801 -0.00000 0.00000 -0.00000 -0.00000 2.49801 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61739 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94979 0.00000 0.00000 0.00000 0.00000 2.94979 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84910 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78243 -0.00003 0.00000 -0.00007 -0.00007 2.78237 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65623 0.00007 0.00000 0.00015 0.00015 2.65638 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86817 0.00000 0.00000 0.00001 0.00001 1.86817 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A5 2.26491 0.00000 0.00000 0.00000 0.00000 2.26492 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96725 -0.00001 0.00000 -0.00001 -0.00001 1.96724 A9 2.01419 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95474 0.00000 0.00000 0.00000 0.00000 1.95475 A16 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A17 1.85680 -0.00000 0.00000 -0.00000 -0.00000 1.85680 A18 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A20 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92499 0.00000 0.00000 0.00000 0.00000 1.92500 A23 1.86772 0.00000 0.00000 0.00000 0.00000 1.86772 A24 1.91652 -0.00000 0.00000 -0.00000 -0.00000 1.91652 A25 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A26 1.92870 -0.00000 0.00000 -0.00001 -0.00001 1.92870 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92620 0.00000 0.00000 0.00001 0.00001 1.92621 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91503 -0.00000 0.00000 -0.00001 -0.00001 1.91502 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98101 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16305 A42 1.93160 -0.00001 0.00000 -0.00002 -0.00002 1.93159 A43 2.11020 0.00000 0.00000 0.00000 0.00000 2.11020 A44 2.24108 0.00000 0.00000 0.00001 0.00001 2.24109 A45 1.98852 0.00001 0.00000 0.00002 0.00002 1.98854 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21065 -0.00001 0.00000 -0.00001 -0.00001 2.21064 A48 2.11822 -0.00002 0.00000 -0.00004 -0.00004 2.11818 A49 2.09343 -0.00002 0.00000 -0.00005 -0.00005 2.09338 A50 2.07154 0.00004 0.00000 0.00009 0.00009 2.07163 A51 2.11031 0.00001 0.00000 0.00003 0.00003 2.11034 A52 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A53 2.07643 -0.00002 0.00000 -0.00003 -0.00003 2.07639 A54 2.09354 -0.00004 0.00000 -0.00009 -0.00009 2.09345 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09969 -0.00000 0.00000 -0.00001 -0.00001 2.09968 A59 2.08735 0.00001 0.00000 0.00002 0.00002 2.08737 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09476 A61 2.08863 0.00002 0.00000 0.00004 0.00004 2.08867 A62 2.09970 0.00002 0.00000 0.00005 0.00005 2.09975 A63 2.10873 0.00001 0.00000 0.00003 0.00003 2.10876 A64 2.08064 0.00000 0.00000 0.00000 0.00000 2.08064 A65 2.09380 -0.00001 0.00000 -0.00003 -0.00003 2.09377 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13487 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05064 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14454 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D2 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D3 0.00752 -0.00000 0.00000 -0.00000 -0.00000 0.00752 D4 -3.10958 -0.00000 0.00000 -0.00001 -0.00001 -3.10959 D5 1.16478 0.00001 0.00000 0.00001 0.00001 1.16480 D6 -0.95079 0.00001 0.00000 0.00001 0.00001 -0.95078 D7 -3.04950 0.00001 0.00000 0.00002 0.00002 -3.04949 D8 0.01098 0.00000 0.00000 0.00000 0.00000 0.01099 D9 3.06145 -0.00000 0.00000 -0.00000 -0.00000 3.06145 D10 -0.01336 -0.00000 0.00000 -0.00000 -0.00000 -0.01336 D11 3.12859 0.00000 0.00000 0.00000 0.00000 3.12859 D12 -3.05269 0.00000 0.00000 0.00001 0.00001 -3.05268 D13 0.08927 0.00000 0.00000 0.00001 0.00001 0.08927 D14 -1.58774 0.00001 0.00000 0.00002 0.00002 -1.58772 D15 2.55671 0.00001 0.00000 0.00003 0.00003 2.55674 D16 0.50570 0.00001 0.00000 0.00003 0.00003 0.50573 D17 1.44205 0.00001 0.00000 0.00002 0.00002 1.44207 D18 -0.69668 0.00001 0.00000 0.00002 0.00002 -0.69666 D19 -2.74769 0.00001 0.00000 0.00002 0.00002 -2.74767 D20 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D21 3.12870 -0.00000 0.00000 -0.00000 -0.00000 3.12870 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D24 0.00916 0.00000 0.00000 0.00000 0.00000 0.00916 D25 -3.13281 -0.00000 0.00000 -0.00000 -0.00000 -3.13281 D26 -0.00682 -0.00000 0.00000 -0.00000 -0.00000 -0.00682 D27 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13996 D28 0.01296 0.00000 0.00000 0.00000 0.00000 0.01296 D29 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 D30 0.90308 0.00001 0.00000 0.00003 0.00003 0.90310 D31 3.02373 0.00001 0.00000 0.00003 0.00003 3.02376 D32 -1.14146 0.00001 0.00000 0.00002 0.00002 -1.14144 D33 3.03335 0.00001 0.00000 0.00003 0.00003 3.03337 D34 -1.12919 0.00001 0.00000 0.00003 0.00003 -1.12916 D35 0.98881 0.00001 0.00000 0.00002 0.00002 0.98883 D36 -1.15543 0.00001 0.00000 0.00003 0.00003 -1.15540 D37 0.96522 0.00001 0.00000 0.00003 0.00003 0.96525 D38 3.08321 0.00001 0.00000 0.00002 0.00002 3.08324 D39 -1.01849 -0.00000 0.00000 -0.00000 -0.00000 -1.01849 D40 1.10911 -0.00000 0.00000 -0.00000 -0.00000 1.10911 D41 -3.10800 -0.00000 0.00000 -0.00000 -0.00000 -3.10800 D42 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13513 D43 -1.00754 -0.00000 0.00000 -0.00000 -0.00000 -1.00754 D44 1.05854 -0.00000 0.00000 -0.00000 -0.00000 1.05854 D45 1.04314 -0.00000 0.00000 -0.00000 -0.00000 1.04314 D46 -3.11245 -0.00000 0.00000 -0.00000 -0.00000 -3.11245 D47 -1.04637 -0.00000 0.00000 -0.00000 -0.00000 -1.04637 D48 -0.03482 0.00000 0.00000 0.00001 0.00001 -0.03482 D49 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D50 2.04142 0.00000 0.00000 0.00001 0.00001 2.04143 D51 -1.06397 0.00000 0.00000 0.00000 0.00000 -1.06397 D52 -2.13117 0.00000 0.00000 0.00000 0.00000 -2.13116 D53 1.04662 -0.00000 0.00000 -0.00000 -0.00000 1.04662 D54 0.99826 -0.00000 0.00000 -0.00001 -0.00001 0.99826 D55 3.09720 -0.00000 0.00000 -0.00000 -0.00000 3.09720 D56 -1.08910 -0.00000 0.00000 -0.00000 -0.00000 -1.08911 D57 -1.13583 -0.00001 0.00000 -0.00001 -0.00001 -1.13585 D58 0.96310 -0.00001 0.00000 -0.00001 -0.00001 0.96309 D59 3.05999 -0.00001 0.00000 -0.00001 -0.00001 3.05997 D60 3.07495 -0.00000 0.00000 -0.00001 -0.00001 3.07494 D61 -1.10929 -0.00000 0.00000 -0.00001 -0.00001 -1.10930 D62 0.98759 -0.00000 0.00000 -0.00001 -0.00001 0.98758 D63 2.35466 0.00000 0.00000 0.00001 0.00001 2.35467 D64 -0.79612 0.00000 0.00000 0.00000 0.00000 -0.79612 D65 -1.78741 0.00001 0.00000 0.00001 0.00001 -1.78740 D66 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0.02089 D103 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02606 0.00000 0.00000 0.00000 0.00000 -0.02605 D106 3.10577 0.00000 0.00000 0.00001 0.00001 3.10578 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D111 0.01288 0.00000 0.00000 0.00000 0.00000 0.01288 D112 -3.12682 -0.00000 0.00000 -0.00000 -0.00000 -3.12682 D113 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D114 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D115 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D116 3.13807 0.00000 0.00000 0.00000 0.00000 3.13807 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D119 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D120 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D121 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D122 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D123 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00806 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032673 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.635357D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012222 7.923181 6.659597 2 9 0 -2.050033 10.792598 2.835530 3 9 0 2.376101 9.527504 -0.064907 4 8 0 1.080896 8.396666 4.428093 5 7 0 1.117140 11.147316 5.106292 6 7 0 2.113405 10.853060 5.985425 7 7 0 2.783902 12.456669 4.519834 8 7 0 -0.511805 7.354764 6.482228 9 7 0 3.779685 4.328525 12.021224 10 6 0 3.082336 11.666421 5.591599 11 6 0 1.543460 12.096214 4.239177 12 6 0 -0.119972 10.396071 5.122099 13 6 0 -0.069500 9.166183 4.162186 14 6 0 -1.364856 8.292659 4.346355 15 6 0 -1.340173 7.063997 3.417249 16 6 0 -1.495709 7.844050 5.779789 17 6 0 -2.217728 7.247616 8.039872 18 6 0 -0.890993 7.016503 7.770715 19 6 0 3.001476 4.783275 11.311425 20 6 0 0.107953 6.452381 8.693607 21 6 0 -0.129840 6.385747 10.077438 22 6 0 0.812067 5.838402 10.937152 23 6 0 2.026788 5.348453 10.427022 24 6 0 2.278936 5.420082 9.047118 25 6 0 1.328372 5.966249 8.194491 26 6 0 0.044541 9.657034 2.719448 27 6 0 1.171779 9.351232 1.951186 28 6 0 1.279216 9.837800 0.654015 29 6 0 0.299188 10.633363 0.072802 30 6 0 -0.830282 10.946866 0.828383 31 6 0 -0.934582 10.457088 2.122386 32 1 0 4.036604 11.696169 6.098876 33 1 0 0.923700 12.479785 3.441164 34 1 0 0.969010 8.013533 5.317857 35 1 0 -2.228900 8.913840 4.098368 36 1 0 -2.763971 7.040291 8.947941 37 1 0 -1.050977 6.782685 10.491108 38 1 0 0.621200 5.794244 12.003858 39 1 0 3.217223 5.045559 8.652632 40 1 0 1.521444 6.015776 7.129464 41 1 0 1.961648 8.745903 2.374523 42 1 0 0.425130 10.994192 -0.941215 43 1 0 -1.629354 11.562961 0.432269 44 1 0 -0.946840 11.053869 4.849805 45 1 0 -0.260953 10.057218 6.148706 46 1 0 -0.443408 6.472672 3.611926 47 1 0 -2.221477 6.438684 3.583197 48 1 0 -1.328991 7.377659 2.370650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876767 0.000000 3 F 8.765091 5.440924 0.000000 4 O 4.685874 4.251996 4.810758 0.000000 5 N 5.464379 3.913205 5.563278 2.833257 0.000000 6 N 5.942285 5.221083 6.199405 3.086298 1.360883 7 N 7.663299 5.382652 5.455836 4.403666 2.199189 8 N 2.570339 5.242448 7.478354 2.800308 4.350875 9 N 9.370090 12.654913 13.231552 9.027118 10.069823 10 C 7.231605 5.890730 6.088497 4.006346 2.089734 11 C 6.635275 4.072202 5.081013 3.733137 1.354269 12 C 4.104168 3.018405 5.821496 2.433383 1.447435 13 C 4.054840 2.885785 4.896920 1.409353 2.494862 14 C 2.863812 3.000293 5.914290 2.449327 3.858352 15 C 3.747902 3.839891 5.657293 2.942683 5.056159 16 C 1.755032 4.203555 7.210089 2.961648 4.265225 17 C 1.729961 6.299222 9.591068 5.024558 5.910575 18 C 2.560519 6.321260 8.853022 4.119019 5.309931 19 C 8.225757 11.552944 12.341788 8.007839 9.086001 20 C 4.004490 7.603385 9.555754 4.787638 5.994140 21 C 4.727945 8.692107 10.909516 6.117579 6.995698 22 C 6.104831 9.918264 11.709013 6.998917 7.891551 23 C 6.798112 10.192641 11.298984 6.795105 7.922401 24 C 6.321559 9.283735 9.995467 5.624122 7.048482 25 C 5.002623 7.964028 9.055271 4.489313 6.035317 26 C 5.279661 2.385419 3.633948 2.362631 3.011384 27 C 6.458663 3.638637 2.355014 2.656036 3.630922 28 C 7.625564 4.093232 1.347697 4.044733 4.643691 29 C 7.854706 3.629995 2.357001 4.958068 5.125350 30 C 6.921459 2.353770 3.618486 4.807706 4.704587 31 C 5.596746 1.365787 4.075413 3.691040 3.686417 32 H 8.014724 6.965129 6.741854 4.734390 3.132049 33 H 6.827330 3.472245 4.808114 4.203642 2.141388 34 H 4.202218 4.795808 5.765948 0.975187 3.144407 35 H 2.855678 2.270790 6.238226 3.366146 4.147326 36 H 2.465286 7.207710 10.669488 6.087017 6.832931 37 H 4.452828 8.699735 11.432774 6.626459 7.262711 38 H 6.804061 10.778556 12.754292 8.023474 8.745156 39 H 7.145549 9.726825 9.838232 5.800047 7.363308 40 H 4.940960 7.349241 8.051188 3.627688 5.530767 41 H 6.616503 4.527149 2.594897 2.261601 3.733971 42 H 8.889255 4.520053 2.593333 6.000554 6.088897 43 H 7.344382 2.558534 4.520391 5.773863 5.437139 44 H 4.164416 2.311407 6.125856 3.369018 2.081954 45 H 3.519177 3.836500 6.770793 2.741989 2.043057 46 H 4.241589 4.673950 5.549840 2.586771 5.149829 47 H 3.506173 4.420970 6.632284 3.931057 5.969707 48 H 4.639604 3.521054 4.927624 3.328513 5.260951 6 7 8 9 10 6 N 0.000000 7 N 2.273562 0.000000 8 N 4.401888 6.382955 0.000000 9 N 9.043059 11.105366 7.632527 0.000000 10 C 1.324947 1.364637 5.683437 9.781160 0.000000 11 C 2.218028 1.321890 5.633537 11.220425 2.093301 12 C 2.437651 3.611270 3.354554 9.981000 3.476924 13 C 3.306785 4.370024 2.976486 9.999182 4.269483 14 C 4.619578 5.880584 2.483807 10.054067 5.719303 15 C 5.734084 6.877833 3.188234 10.379024 6.743048 16 C 4.703417 6.417072 1.304181 8.896303 5.966945 17 C 5.998224 8.033754 2.312554 7.767961 7.321923 18 C 5.189686 7.325878 1.385064 6.863474 6.492891 19 C 8.123869 10.249587 6.502065 1.147266 8.949897 20 C 5.542749 7.786691 2.467507 5.391234 6.756895 21 C 6.460156 8.731148 3.743050 4.826474 7.637169 22 C 7.166581 9.427172 4.888593 3.501670 8.227689 23 C 7.073612 9.273339 5.102071 2.579608 8.025722 24 C 6.238479 8.382413 4.255571 3.505574 7.183510 25 C 5.420072 7.599160 2.871597 4.830627 6.507181 26 C 4.046885 4.310852 4.446176 11.351975 4.638436 27 C 4.406499 4.340579 5.229788 11.551382 4.718362 28 C 5.490952 4.905823 6.583411 12.877030 5.565504 29 C 6.188599 5.410577 7.244838 13.950972 6.266598 30 C 5.938785 5.382252 6.706012 13.796156 6.206011 31 C 4.936607 4.855224 5.367623 12.560676 5.443671 32 H 2.102951 2.154297 6.299428 9.456341 1.081130 33 H 3.245750 2.150445 6.129812 12.174445 3.153671 34 H 3.133401 4.865401 1.995633 8.149497 4.229028 35 H 5.116363 6.152841 3.325947 10.949879 6.165685 36 H 6.863126 8.928839 3.354234 7.721281 8.175905 37 H 6.847075 9.086061 4.085229 5.630227 8.058557 38 H 8.002489 10.250648 5.848702 3.482048 9.036410 39 H 6.485328 8.496607 4.893744 3.489686 7.295473 40 H 5.005853 7.063219 2.519107 5.645864 6.060627 41 H 4.183510 4.364429 4.992643 10.764633 4.487198 42 H 7.130816 6.125822 8.320505 14.956904 7.084511 43 H 6.734222 6.081425 7.453848 14.693490 6.987805 44 H 3.270329 3.999396 4.066625 10.908691 4.142432 45 H 2.509502 4.204965 2.734487 9.145006 3.751998 46 H 5.599874 6.859158 3.003564 9.651329 6.582174 47 H 6.636914 7.883353 3.488060 10.567261 7.713194 48 H 6.082360 6.879769 4.192063 11.337079 6.944624 11 12 13 14 15 11 C 0.000000 12 C 2.537133 0.000000 13 C 3.345541 1.560963 0.000000 14 C 4.789240 2.564343 1.573185 0.000000 15 C 5.857824 3.936765 2.566851 1.540603 0.000000 16 C 5.448938 2.972880 2.529574 1.507682 2.492843 17 C 7.218082 4.777734 4.830345 3.932121 4.708764 18 C 6.648442 4.362467 4.279890 3.685019 4.376835 19 C 10.277236 8.919343 8.930420 8.938280 9.293526 20 C 7.331813 5.325441 5.284884 4.945139 5.505552 21 C 8.336346 6.374809 6.536412 6.164973 6.803165 22 C 9.195543 7.446871 7.599438 7.362132 7.917270 23 C 9.168168 7.630808 7.630049 7.559505 7.963444 24 C 8.260022 6.776504 6.588702 6.605005 6.891722 25 C 7.298441 5.582170 5.334146 5.241547 5.581060 26 C 3.241286 2.519121 1.528212 2.548479 3.021291 27 C 3.592767 3.579805 2.542349 3.645810 3.700093 28 C 4.245426 4.715206 3.818032 4.797078 4.710695 29 C 4.587682 5.072219 4.360231 5.148902 5.158799 30 C 4.311516 4.386788 3.855368 4.439224 4.694559 31 C 3.648045 3.108953 2.564291 3.133038 3.654345 32 H 3.135966 4.463348 5.197277 6.620497 7.586690 33 H 1.080766 2.873440 3.533593 4.856839 5.869962 34 H 4.261669 2.626917 1.934601 2.543356 3.137874 35 H 4.937411 2.773555 2.175031 1.092674 2.162332 36 H 8.141792 5.734898 5.889231 4.969964 5.711070 37 H 8.605308 6.538316 6.833711 6.335340 7.085354 38 H 10.042691 8.311723 8.563811 8.296014 8.898826 39 H 8.484798 7.226999 6.924319 7.076944 7.228637 40 H 6.732456 5.090260 4.610955 4.610924 4.802932 41 H 3.856993 3.821698 2.738236 3.893479 3.849429 42 H 5.413093 6.117080 5.443435 6.201671 6.128534 43 H 4.984341 5.063040 4.699997 5.107339 5.406886 44 H 2.767841 1.091124 2.192237 2.837689 4.257464 45 H 3.325615 1.090238 2.185603 2.753315 4.193441 46 H 5.997109 4.216431 2.774454 2.168134 1.091674 47 H 6.827350 4.737664 3.522143 2.180237 1.093277 48 H 5.831563 4.259461 2.827497 2.177595 1.092647 16 17 18 19 20 16 C 0.000000 17 C 2.446430 0.000000 18 C 2.239264 1.373347 0.000000 19 C 7.758352 6.634465 5.716227 0.000000 20 C 3.605387 2.543337 1.472365 4.243979 0.000000 21 C 4.739413 3.042001 2.509617 3.727705 1.405693 22 C 5.995569 4.422643 3.783472 2.459042 2.430276 23 C 6.342930 5.226970 4.283900 1.432345 2.811638 24 C 5.549685 4.957258 3.771765 2.460625 2.429769 25 C 4.163215 3.773676 2.491626 3.730145 1.405298 26 C 3.876205 6.263391 5.776065 10.311114 6.779705 27 C 4.903600 7.279152 6.600978 10.574881 7.415883 28 C 6.160260 8.572547 7.957195 11.920352 8.801589 29 C 6.600880 9.015118 8.588136 12.955020 9.583083 30 C 5.881044 8.222836 7.977933 12.750153 9.107274 31 C 4.529837 6.853015 6.613860 11.494484 7.765662 32 H 6.748861 7.916676 6.998252 8.719534 7.047287 33 H 5.728241 7.641484 7.203164 11.202430 8.036368 34 H 2.513353 4.260433 3.235768 7.105515 3.817631 35 H 2.123487 4.279239 4.344654 9.820723 5.712783 36 H 3.505953 1.079794 2.212346 6.627259 2.942495 37 H 4.849826 2.754274 2.735105 4.592705 2.164077 38 H 6.886366 5.087729 4.658341 2.677170 3.413843 39 H 6.188417 5.896034 4.641103 2.680395 3.412973 40 H 3.777223 4.040751 2.689332 4.604167 2.152934 41 H 4.935837 7.197793 6.344074 9.831169 6.973325 42 H 7.667132 10.083722 9.667054 13.976418 10.656381 43 H 6.514916 8.766072 8.664194 13.629556 9.868434 44 H 3.386601 5.126328 4.983488 9.831688 6.087783 45 H 2.561022 3.911437 3.503400 8.069175 4.428032 46 H 2.772660 4.832748 4.218010 8.602533 5.111545 47 H 2.706808 4.529496 4.431633 9.473391 5.616292 48 H 3.444930 5.739934 5.429823 10.267485 6.549866 21 22 23 24 25 21 C 0.000000 22 C 1.387762 0.000000 23 C 2.418518 1.405642 0.000000 24 C 2.792180 2.428770 1.404579 0.000000 25 C 2.418233 2.793762 2.419432 1.388828 0.000000 26 C 8.054300 9.094048 9.049854 7.936227 6.726531 27 C 8.747816 9.654893 9.412389 8.187307 7.103626 28 C 10.134250 11.043384 10.780759 9.537288 8.476445 29 C 10.877456 11.886497 11.752648 10.565797 9.423535 30 C 10.336317 11.444690 11.473401 10.380760 9.150185 31 C 8.972529 10.103621 10.189938 9.146040 7.884102 32 H 7.835101 8.253484 7.941392 7.153377 6.675187 33 H 9.071239 10.015502 10.043650 9.116074 8.073663 34 H 5.148862 6.027629 5.858764 4.727503 3.549020 35 H 6.822506 8.091649 8.418713 7.550964 6.174197 36 H 2.939871 4.264921 5.291632 5.297719 4.297502 37 H 1.084977 2.135781 3.396140 3.876869 3.406217 38 H 2.150588 1.084546 2.158893 3.410336 3.878266 39 H 3.876726 3.410631 2.158086 1.084559 2.150656 40 H 3.399142 3.877263 3.402144 2.146170 1.083519 41 H 8.323434 9.115576 8.740117 7.462257 6.480706 42 H 11.956441 12.954826 12.793611 11.587671 10.466957 43 H 11.049045 12.209984 12.324065 11.279421 10.016159 44 H 7.055990 8.206744 8.514668 7.730629 6.499799 45 H 5.378831 6.471398 6.760932 6.029499 4.842233 46 H 6.473695 7.459051 7.335616 6.169312 4.939187 47 H 6.822970 7.977681 8.128610 7.151623 5.838550 48 H 7.862343 8.963169 8.960137 7.837377 6.555211 26 27 28 29 30 26 C 0.000000 27 C 1.398001 0.000000 28 C 2.413113 1.389584 0.000000 29 C 2.832455 2.435898 1.389670 0.000000 30 C 2.450532 2.795529 2.389647 1.394593 0.000000 31 C 1.398303 2.385159 2.727734 2.398762 1.387517 32 H 5.613838 5.559612 6.379909 7.170175 7.212914 33 H 3.043307 3.474107 3.856770 3.891678 3.500417 34 H 3.210524 3.628364 5.017529 5.901082 5.656613 35 H 2.760849 4.045531 5.002414 5.055014 4.096599 36 H 7.316365 8.353751 9.641713 10.052920 9.215623 37 H 8.358273 9.190666 10.560867 11.188913 10.524132 38 H 10.072435 10.677617 12.066576 12.879086 12.391430 39 H 8.156855 8.223870 9.523619 10.646688 10.603141 40 H 5.906627 6.169448 7.523163 8.521297 8.339657 41 H 2.150450 1.081449 2.148977 3.409428 3.876811 42 H 3.915775 3.409221 2.147432 1.083646 2.170202 43 H 3.415505 3.878815 3.388973 2.170863 1.083973 44 H 2.733570 3.973602 4.902938 4.954712 4.024534 45 H 3.466019 4.491137 5.710683 6.128811 5.424154 46 H 3.342869 3.694996 4.800080 5.512550 5.283578 47 H 4.029725 4.760314 5.691130 6.022621 5.463344 48 H 2.683990 3.213222 3.975158 4.304728 3.920017 31 32 33 34 35 31 C 0.000000 32 H 6.485406 0.000000 33 H 3.046915 4.167452 0.000000 34 H 4.450355 4.856123 4.844733 0.000000 35 H 2.821591 7.141424 4.804869 3.538974 0.000000 36 H 7.849163 8.720218 8.573891 5.297156 5.226361 37 H 9.140584 8.325714 9.276745 5.688397 6.840793 38 H 11.036578 9.020339 10.867736 7.053284 8.963912 39 H 9.442788 7.171030 9.364153 4.998405 8.084873 40 H 7.129386 6.297222 7.466208 2.752841 5.625957 41 H 3.373407 5.184623 4.019569 3.191380 4.534373 42 H 3.394547 7.943450 4.654118 6.953856 6.063756 43 H 2.135922 8.014441 4.051185 6.574109 4.562629 44 H 2.791973 5.177591 2.741610 3.623975 2.605390 45 H 4.101820 4.599744 3.821390 2.525820 3.063334 46 H 4.282004 7.317127 6.163080 2.698032 3.063317 47 H 4.465159 8.551806 6.812285 3.958334 2.528212 48 H 3.114494 7.831910 5.679111 3.790933 2.480866 36 37 38 39 40 36 H 0.000000 37 H 2.319930 0.000000 38 H 4.727647 2.462033 0.000000 39 H 6.311960 4.961363 4.304715 0.000000 40 H 4.766683 4.301877 4.961777 2.477303 0.000000 41 H 8.273476 8.877448 10.160373 7.394841 5.500621 42 H 11.117514 12.272477 13.951803 11.628582 9.545805 43 H 9.708685 11.151942 13.124205 11.555960 9.249390 44 H 6.017099 7.076591 9.016810 8.240188 6.055712 45 H 4.816914 5.495739 7.296159 6.594245 4.524607 46 H 5.846388 6.912914 8.486352 6.391055 4.054931 47 H 5.425561 7.014816 8.910872 7.564353 5.173424 48 H 6.740455 8.146970 9.955357 8.097534 5.711919 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462402 5.951620 4.498847 0.000000 45 H 4.572085 7.184401 6.067738 1.775077 0.000000 46 H 3.533135 6.475307 6.117822 4.772123 4.395169 47 H 4.927748 6.944602 6.044599 4.952669 4.849668 48 H 3.563764 5.208138 4.622153 4.450479 4.753362 46 47 48 46 H 0.000000 47 H 1.778627 0.000000 48 H 1.773141 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320806 0.0727564 0.0650967 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8525427181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7938974401 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000555 0.000232 -0.000352 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120199 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002288 0.000004491 -0.000022389 2 9 0.000002015 0.000001686 -0.000003144 3 9 0.000005408 -0.000000517 -0.000003284 4 8 0.000002187 0.000010610 0.000009445 5 7 -0.000005010 0.000016093 -0.000002985 6 7 0.000004930 -0.000006689 -0.000012813 7 7 0.000005020 0.000002348 -0.000000275 8 7 -0.000007275 -0.000001095 0.000000470 9 7 0.027138255 -0.015854341 0.024749477 10 6 -0.000001962 0.000000157 -0.000001431 11 6 -0.000005958 0.000002179 0.000007210 12 6 -0.000003743 -0.000003413 -0.000003011 13 6 0.000001019 -0.000017936 0.000004283 14 6 -0.000007598 -0.000000470 -0.000005824 15 6 -0.000001359 0.000004101 -0.000003169 16 6 -0.000021890 0.000012158 0.000000682 17 6 0.000026157 -0.000001788 -0.000003304 18 6 -0.000037077 0.000006636 -0.000007046 19 6 -0.026548570 0.015512460 -0.024212269 20 6 0.000076366 -0.000038957 0.000069903 21 6 -0.000062719 0.000036871 -0.000128366 22 6 0.000403179 -0.000164682 -0.000155714 23 6 -0.000764218 0.000446198 -0.000701331 24 6 -0.000074372 -0.000029323 0.000460049 25 6 -0.000116781 0.000069695 -0.000039574 26 6 0.000018663 0.000004634 0.000004631 27 6 -0.000003172 -0.000003388 -0.000002579 28 6 -0.000004815 0.000001540 0.000003258 29 6 0.000002080 0.000000861 0.000000106 30 6 -0.000001346 -0.000001530 -0.000000564 31 6 -0.000001028 0.000000256 0.000001134 32 1 -0.000000459 0.000000817 0.000000671 33 1 -0.000001437 0.000001777 0.000002052 34 1 -0.000010590 -0.000015479 0.000004888 35 1 0.000005490 0.000004765 -0.000002593 36 1 0.000003197 0.000003256 -0.000001560 37 1 -0.000011046 0.000003350 -0.000010688 38 1 -0.000008421 0.000000545 0.000017767 39 1 0.000015236 -0.000004137 -0.000010545 40 1 -0.000011526 0.000003929 -0.000005424 41 1 0.000000396 0.000001154 0.000001666 42 1 -0.000000088 -0.000000855 -0.000000629 43 1 0.000000261 0.000000156 -0.000000188 44 1 -0.000010128 -0.000012178 0.000001748 45 1 0.000012843 0.000005144 0.000002783 46 1 0.000003479 0.000002834 -0.000003524 47 1 0.000003878 -0.000002619 0.000005017 48 1 -0.000005185 -0.000001301 -0.000003014 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138255 RMS 0.004665065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004846 RMS 0.002481828 Search for a local minimum. Step number 216 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312014 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 -0.00002 0.00000 -0.00002 -0.00002 3.31651 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58096 -0.00000 0.00000 -0.00000 -0.00000 2.58096 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55920 -0.00000 0.00000 -0.00000 -0.00000 2.55919 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50379 0.00000 0.00000 0.00000 0.00000 2.50379 R11 2.57879 -0.00000 0.00000 -0.00000 -0.00000 2.57879 R12 2.49801 0.00000 0.00000 0.00000 0.00000 2.49801 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61739 0.00000 0.00000 0.00000 0.00000 2.61740 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94979 -0.00000 0.00000 -0.00000 -0.00000 2.94979 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88791 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84910 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78237 0.00005 0.00000 0.00007 0.00007 2.78243 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65638 -0.00012 0.00000 -0.00014 -0.00014 2.65623 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86817 -0.00001 0.00000 -0.00001 -0.00001 1.86816 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10182 0.00000 0.00000 0.00001 0.00001 2.10183 A5 2.26492 -0.00000 0.00000 -0.00000 -0.00000 2.26491 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96724 0.00001 0.00000 0.00002 0.00002 1.96725 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95475 0.00000 0.00000 0.00000 0.00000 1.95475 A16 1.90930 -0.00000 0.00000 -0.00000 -0.00000 1.90930 A17 1.85680 0.00000 0.00000 0.00000 0.00000 1.85680 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A19 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A20 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92499 A23 1.86772 0.00000 0.00000 0.00000 0.00000 1.86772 A24 1.91652 -0.00000 0.00000 -0.00000 -0.00000 1.91652 A25 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A26 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92621 -0.00001 0.00000 -0.00001 -0.00001 1.92621 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91502 0.00000 0.00000 0.00001 0.00001 1.91503 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16305 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93159 0.00001 0.00000 0.00002 0.00002 1.93160 A43 2.11020 -0.00001 0.00000 -0.00001 -0.00001 2.11020 A44 2.24109 -0.00001 0.00000 -0.00001 -0.00001 2.24108 A45 1.98854 -0.00002 0.00000 -0.00002 -0.00002 1.98852 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21064 0.00001 0.00000 0.00001 0.00001 2.21065 A48 2.11818 0.00003 0.00000 0.00004 0.00004 2.11822 A49 2.09338 0.00004 0.00000 0.00005 0.00005 2.09343 A50 2.07163 -0.00007 0.00000 -0.00009 -0.00009 2.07154 A51 2.11034 -0.00002 0.00000 -0.00003 -0.00003 2.11031 A52 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A53 2.07639 0.00003 0.00000 0.00003 0.00003 2.07643 A54 2.09345 0.00007 0.00000 0.00009 0.00009 2.09354 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09968 0.00001 0.00000 0.00001 0.00001 2.09969 A59 2.08737 -0.00002 0.00000 -0.00002 -0.00002 2.08734 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08864 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10876 -0.00002 0.00000 -0.00003 -0.00003 2.10873 A64 2.08064 -0.00000 0.00000 -0.00000 -0.00000 2.08064 A65 2.09377 0.00002 0.00000 0.00003 0.00003 2.09380 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10011 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A82 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05063 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13964 0.00000 0.00000 0.00001 0.00001 3.13965 A85 3.14454 -0.00001 0.00000 -0.00001 -0.00001 3.14454 D1 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D2 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D3 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D4 -3.10959 -0.00000 0.00000 -0.00000 -0.00000 -3.10959 D5 1.16480 0.00001 0.00000 0.00001 0.00001 1.16481 D6 -0.95078 0.00001 0.00000 0.00001 0.00001 -0.95076 D7 -3.04949 0.00001 0.00000 0.00001 0.00001 -3.04948 D8 0.01099 0.00000 0.00000 0.00000 0.00000 0.01099 D9 3.06145 -0.00000 0.00000 -0.00000 -0.00000 3.06145 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-0.00000 -0.00000 -3.13997 D120 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D121 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D122 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032641 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.383971D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012770 7.923632 6.658987 2 9 0 -2.050095 10.792997 2.834945 3 9 0 2.376207 9.527549 -0.065086 4 8 0 1.080524 8.396831 4.427802 5 7 0 1.116899 11.147500 5.105977 6 7 0 2.113094 10.853187 5.985166 7 7 0 2.783772 12.456765 4.519624 8 7 0 -0.512381 7.355064 6.481801 9 7 0 3.796958 4.317880 12.037831 10 6 0 3.082096 11.666495 5.591403 11 6 0 1.543325 12.096377 4.238893 12 6 0 -0.120261 10.396324 5.121699 13 6 0 -0.069793 9.166430 4.161795 14 6 0 -1.365221 8.292997 4.345860 15 6 0 -1.340548 7.064333 3.416759 16 6 0 -1.496212 7.844408 5.779287 17 6 0 -2.218392 7.248018 8.039322 18 6 0 -0.891660 7.016823 7.770269 19 6 0 3.000866 4.783153 11.311615 20 6 0 0.107218 6.452633 8.693250 21 6 0 -0.130608 6.385980 10.076996 22 6 0 0.811329 5.838536 10.936743 23 6 0 2.025875 5.348607 10.426792 24 6 0 2.278070 5.420225 9.047128 25 6 0 1.327603 5.966455 8.194306 26 6 0 0.044406 9.657271 2.719065 27 6 0 1.171689 9.351381 1.950903 28 6 0 1.279278 9.837932 0.653739 29 6 0 0.299362 10.633563 0.072432 30 6 0 -0.830152 10.947156 0.827911 31 6 0 -0.934604 10.457395 2.121909 32 1 0 4.036335 11.696187 6.098738 33 1 0 0.923633 12.479987 3.440846 34 1 0 0.968524 8.013701 5.317561 35 1 0 -2.229204 8.914235 4.097802 36 1 0 -2.764707 7.040731 8.947354 37 1 0 -1.051746 6.782949 10.490645 38 1 0 0.620406 5.794370 12.003451 39 1 0 3.216386 5.045650 8.652729 40 1 0 1.520797 6.015957 7.129297 41 1 0 1.961475 8.745996 2.374316 42 1 0 0.425421 10.994376 -0.941577 43 1 0 -1.629143 11.563308 0.431721 44 1 0 -0.947070 11.054170 4.849344 45 1 0 -0.261336 10.057480 6.148296 46 1 0 -0.443836 6.472950 3.611507 47 1 0 -2.221906 6.439078 3.582646 48 1 0 -1.329268 7.377988 2.370158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876812 0.000000 3 F 8.765088 5.440927 0.000000 4 O 4.685847 4.252009 4.810754 0.000000 5 N 5.464369 3.913197 5.563271 2.833271 0.000000 6 N 5.942290 5.221079 6.199362 3.086303 1.360882 7 N 7.663293 5.382614 5.455820 4.403697 2.199193 8 N 2.570333 5.242471 7.478325 2.800275 4.350864 9 N 9.397117 12.681021 13.252916 9.051486 10.093415 10 C 7.231608 5.890708 6.088451 4.006365 2.089735 11 C 6.635259 4.072166 5.081024 3.733164 1.354268 12 C 4.104152 3.018419 5.821500 2.433382 1.447439 13 C 4.054828 2.885801 4.896922 1.409352 2.494866 14 C 2.863809 3.000319 5.914291 2.449320 3.858353 15 C 3.747901 3.839909 5.657291 2.942678 5.056161 16 C 1.755021 4.203583 7.210082 2.961630 4.265221 17 C 1.729976 6.299265 9.591038 5.024510 5.910554 18 C 2.560538 6.321304 8.852993 4.118983 5.309921 19 C 8.226383 11.553544 12.342156 8.008325 9.086484 20 C 4.004546 7.603452 9.555724 4.787617 5.994144 21 C 4.728004 8.692154 10.909418 6.117496 6.995669 22 C 6.104961 9.918345 11.708881 6.998833 7.891534 23 C 6.798165 10.192696 11.298928 6.795089 7.922403 24 C 6.321649 9.283906 9.995608 5.624275 7.048593 25 C 5.002658 7.964114 9.055303 4.489358 6.035347 26 C 5.279660 2.385422 3.633953 2.362632 3.011374 27 C 6.458654 3.638637 2.355018 2.656031 3.630914 28 C 7.625565 4.093231 1.347701 4.044729 4.643680 29 C 7.854722 3.629993 2.357003 4.958067 5.125336 30 C 6.921486 2.353766 3.618489 4.807708 4.704572 31 C 5.596768 1.365785 4.075418 3.691045 3.686404 32 H 8.014732 6.965107 6.741790 4.734405 3.132049 33 H 6.827303 3.472191 4.808161 4.203672 2.141386 34 H 4.202171 4.795825 5.765951 0.975194 3.144437 35 H 2.855686 2.270822 6.238236 3.366142 4.147324 36 H 2.465293 7.207754 10.669457 6.086967 6.832906 37 H 4.452907 8.699824 11.432723 6.626407 7.262712 38 H 6.804192 10.778653 12.754177 8.023402 8.745151 39 H 7.145641 9.726996 9.838375 5.800201 7.363415 40 H 4.941017 7.349343 8.051220 3.627738 5.530795 41 H 6.616479 4.527150 2.594900 2.261591 3.733966 42 H 8.889274 4.520050 2.593334 6.000552 6.088883 43 H 7.344420 2.558528 4.520394 5.773867 5.437123 44 H 4.164396 2.311423 6.125876 3.369018 2.081956 45 H 3.519161 3.836527 6.770788 2.741978 2.043063 46 H 4.241585 4.673963 5.549824 2.586761 5.149831 47 H 3.506172 4.420994 6.632287 3.931047 5.969707 48 H 4.639608 3.521066 4.927633 3.328519 5.260957 6 7 8 9 10 6 N 0.000000 7 N 2.273562 0.000000 8 N 4.401890 6.382955 0.000000 9 N 9.065340 11.126160 7.659266 0.000000 10 C 1.324947 1.364636 5.683442 9.801511 0.000000 11 C 2.218024 1.321892 5.633526 11.243101 2.093298 12 C 2.437658 3.611277 3.354533 10.006246 3.476931 13 C 3.306785 4.370032 2.976467 10.024577 4.269486 14 C 4.619586 5.880587 2.483807 10.080480 5.719309 15 C 5.734089 6.877838 3.188239 10.404799 6.743052 16 C 4.703427 6.417074 1.304188 8.923196 5.966955 17 C 5.998214 8.033739 2.312532 7.794756 7.321914 18 C 5.189685 7.325876 1.385067 6.890538 6.492892 19 C 8.124316 10.250004 6.502672 1.173725 8.950298 20 C 5.542755 7.786699 2.467547 5.418263 6.756901 21 C 6.460125 8.731118 3.743034 4.852596 7.637137 22 C 7.166549 9.427136 4.888617 3.526864 8.227646 23 C 7.073616 9.273346 5.102114 2.606641 8.025727 24 C 6.238581 8.382536 4.255716 3.530792 7.183619 25 C 5.420097 7.599200 2.871664 4.856768 6.507212 26 C 4.046864 4.310836 4.446161 11.376737 4.638412 27 C 4.406466 4.340570 5.229761 11.574726 4.718331 28 C 5.490912 4.905798 6.583387 12.899894 5.565458 29 C 6.188561 5.410533 7.244825 13.974685 6.266545 30 C 5.938755 5.382203 6.706010 13.820990 6.205963 31 C 4.936586 4.855187 5.367624 12.585978 5.443638 32 H 2.102951 2.154296 6.299437 9.474680 1.081130 33 H 3.245745 2.150446 6.129794 12.197711 3.153669 34 H 3.133436 4.865454 1.995580 8.174421 4.229076 35 H 5.116369 6.152835 3.325951 10.976574 6.165686 36 H 6.863113 8.928821 3.354211 7.747284 8.175892 37 H 6.847072 9.086060 4.085225 5.655111 8.058552 38 H 8.002468 10.250626 5.848726 3.503096 9.036378 39 H 6.485417 8.496725 4.893877 3.510787 7.295571 40 H 5.005861 7.063250 2.519181 5.670809 6.060640 41 H 4.183477 4.364439 4.992603 10.787063 4.487177 42 H 7.130774 6.125774 8.320492 14.980250 7.084454 43 H 6.734194 6.081368 7.453854 14.718716 6.987756 44 H 3.270335 3.999396 4.066602 10.934247 4.142435 45 H 2.509518 4.204976 2.734465 9.170571 3.752013 46 H 5.599878 6.859167 3.003567 9.676343 6.582181 47 H 6.636919 7.883355 3.488066 10.593223 7.713198 48 H 6.082364 6.879773 4.192069 11.362498 6.944627 11 12 13 14 15 11 C 0.000000 12 C 2.537134 0.000000 13 C 3.345547 1.560962 0.000000 14 C 4.789236 2.564339 1.573181 0.000000 15 C 5.857824 3.936761 2.566848 1.540602 0.000000 16 C 5.448930 2.972866 2.529563 1.507681 2.492847 17 C 7.218058 4.777709 4.830320 3.932117 4.708762 18 C 6.648431 4.362454 4.279878 3.685032 4.376849 19 C 10.277698 8.919875 8.930957 8.938874 9.294106 20 C 7.331817 5.325449 5.284894 4.945181 5.505593 21 C 8.336314 6.374788 6.536375 6.164974 6.803152 22 C 9.195520 7.446880 7.599419 7.362166 7.917279 23 C 9.168170 7.630816 7.630058 7.559544 7.963484 24 C 8.260144 6.776617 6.588853 6.605173 6.891918 25 C 7.298478 5.582201 5.334201 5.241626 5.581158 26 C 3.241277 2.519120 1.528214 2.548481 3.021292 27 C 3.592773 3.579802 2.542346 3.645807 3.700089 28 C 4.245424 4.715208 3.818032 4.797079 4.710693 29 C 4.587664 5.072225 4.360235 5.148910 5.158802 30 C 4.311485 4.386796 3.855375 4.439237 4.694567 31 C 3.648016 3.108960 2.564299 3.133051 3.654354 32 H 3.135964 4.463355 5.197278 6.620505 7.586696 33 H 1.080765 2.873436 3.533599 4.856829 5.869958 34 H 4.261710 2.626920 1.934601 2.543340 3.137859 35 H 4.937399 2.773553 2.175030 1.092673 2.162329 36 H 8.141763 5.734870 5.889204 4.969957 5.711065 37 H 8.605308 6.538327 6.833708 6.335369 7.085369 38 H 10.042681 8.311743 8.563803 8.296057 8.898844 39 H 8.484919 7.227109 6.924471 7.077112 7.228839 40 H 6.732493 5.090298 4.611022 4.611024 4.803054 41 H 3.857014 3.821691 2.738228 3.893469 3.849420 42 H 5.413075 6.117087 5.443439 6.201680 6.128538 43 H 4.984303 5.063050 4.700005 5.107355 5.406896 44 H 2.767835 1.091124 2.192236 2.837678 4.257455 45 H 3.325617 1.090238 2.185600 2.753314 4.193438 46 H 5.997113 4.216426 2.774448 2.168133 1.091674 47 H 6.827346 4.737657 3.522137 2.180234 1.093276 48 H 5.831566 4.259464 2.827502 2.177598 1.092649 16 17 18 19 20 16 C 0.000000 17 C 2.446423 0.000000 18 C 2.239283 1.373338 0.000000 19 C 7.758972 6.635067 5.716833 0.000000 20 C 3.605441 2.543367 1.472400 4.244550 0.000000 21 C 4.739429 3.042050 2.509612 3.728199 1.405617 22 C 5.995634 4.422770 3.783529 2.459357 2.430258 23 C 6.342982 5.227005 4.283932 1.432919 2.811635 24 C 5.549833 4.957284 3.771827 2.460934 2.429752 25 C 4.163287 3.773660 2.491629 3.730633 1.405224 26 C 3.876201 6.263377 5.776058 10.311624 6.779714 27 C 4.903588 7.279122 6.600953 10.575326 7.415866 28 C 6.160254 8.572526 7.957175 11.920780 8.801575 29 C 6.600884 9.015117 8.588134 12.955487 9.583089 30 C 5.881054 8.222851 7.977947 12.750674 9.107302 31 C 4.529847 6.853028 6.613876 11.495027 7.765696 32 H 6.748875 7.916671 6.998257 8.719881 7.047291 33 H 5.728224 7.641453 7.203149 11.202908 8.036372 34 H 2.513319 4.260363 3.235712 7.106021 3.817598 35 H 2.123487 4.279250 4.344676 9.821333 5.712836 36 H 3.505941 1.079792 2.212330 6.627837 2.942512 37 H 4.849860 2.754331 2.735100 4.593130 2.164009 38 H 6.886432 5.087847 4.658387 2.677272 3.413811 39 H 6.188562 5.896059 4.641154 2.680490 3.412942 40 H 3.777314 4.040749 2.689336 4.604584 2.152868 41 H 4.935816 7.197744 6.344031 9.831570 6.973285 42 H 7.667136 10.083724 9.667051 13.976870 10.656385 43 H 6.514933 8.766102 8.664219 13.630098 9.868475 44 H 3.386579 5.126306 4.983477 9.832233 6.087797 45 H 2.561010 3.911409 3.503383 8.069718 4.428040 46 H 2.772664 4.832735 4.218015 8.603084 5.111574 47 H 2.706810 4.529499 4.431651 9.473986 5.616340 48 H 3.444935 5.739935 5.429838 10.268052 6.549906 21 22 23 24 25 21 C 0.000000 22 C 1.387842 0.000000 23 C 2.418454 1.405420 0.000000 24 C 2.791960 2.428366 1.404352 0.000000 25 C 2.418037 2.793540 2.419362 1.388905 0.000000 26 C 8.054261 9.094017 9.049854 7.936384 6.726588 27 C 8.747740 9.654805 9.412360 8.187458 7.103669 28 C 10.134177 11.043294 10.780725 9.537437 8.476487 29 C 10.877414 11.886448 11.752633 10.565952 9.423589 30 C 10.336308 11.444691 11.473411 10.380921 9.150250 31 C 8.972527 10.103635 10.189958 9.146202 7.884170 32 H 7.835066 8.253426 7.941396 7.153475 6.675213 33 H 9.071209 10.015486 10.043653 9.116202 8.073703 34 H 5.148766 6.027542 5.858750 4.727652 3.549059 35 H 6.822532 8.091717 8.418760 7.551122 6.174272 36 H 2.939944 4.265088 5.291663 5.297697 4.297459 37 H 1.084982 2.135876 3.396051 3.876652 3.406045 38 H 2.150640 1.084559 2.158680 3.409938 3.878057 39 H 3.876518 3.410234 2.157869 1.084572 2.150706 40 H 3.398968 3.877044 3.402048 2.146260 1.083521 41 H 8.323327 9.115444 8.740067 7.462399 6.480735 42 H 11.956397 12.954771 12.793590 11.587824 10.467009 43 H 11.049057 12.210013 12.324087 11.279584 10.016229 44 H 7.055987 8.206779 8.514680 7.730734 6.499827 45 H 5.378818 6.471423 6.760942 6.029588 4.842249 46 H 6.473657 7.459022 7.335648 6.169520 4.939290 47 H 6.822971 7.977714 8.128660 7.151812 5.838647 48 H 7.862329 8.963172 8.960175 7.837579 6.555311 26 27 28 29 30 26 C 0.000000 27 C 1.398001 0.000000 28 C 2.413115 1.389584 0.000000 29 C 2.832457 2.435898 1.389670 0.000000 30 C 2.450534 2.795527 2.389646 1.394593 0.000000 31 C 1.398305 2.385158 2.727734 2.398763 1.387518 32 H 5.613810 5.559572 6.379850 7.170111 7.212860 33 H 3.043310 3.474138 3.856799 3.891684 3.500394 34 H 3.210529 3.628367 5.017532 5.901087 5.656620 35 H 2.760855 4.045533 5.002423 5.055031 4.096621 36 H 7.316350 8.353720 9.641691 10.052920 9.215640 37 H 8.358274 9.190631 10.560840 11.188918 10.524170 38 H 10.072418 10.677544 12.066503 12.879056 12.391449 39 H 8.157014 8.224025 9.523771 10.646845 10.603303 40 H 5.906695 6.169497 7.523210 8.521358 8.339733 41 H 2.150448 1.081449 2.148977 3.409428 3.876809 42 H 3.915778 3.409221 2.147432 1.083647 2.170202 43 H 3.415507 3.878814 3.388971 2.170863 1.083973 44 H 2.733576 3.973611 4.902954 4.954734 4.024555 45 H 3.466017 4.491129 5.710679 6.128816 5.424166 46 H 3.342863 3.694982 4.800065 5.512540 5.283575 47 H 4.029728 4.760313 5.691133 6.022632 5.463360 48 H 2.683999 3.213229 3.975165 4.304736 3.920026 31 32 33 34 35 31 C 0.000000 32 H 6.485369 0.000000 33 H 3.046887 4.167450 0.000000 34 H 4.450363 4.856172 4.844769 0.000000 35 H 2.821610 7.141427 4.804848 3.538960 0.000000 36 H 7.849176 8.720210 8.573855 5.297083 5.226369 37 H 9.140625 8.325703 9.276747 5.688326 6.840851 38 H 11.036609 9.020291 10.867733 7.053208 8.963991 39 H 9.442951 7.171111 9.364284 4.998556 8.085034 40 H 7.129468 6.297221 7.466255 2.752885 5.626054 41 H 3.373406 5.184592 4.019613 3.191378 4.534368 42 H 3.394548 7.943378 4.654125 6.953861 6.063774 43 H 2.135922 8.014385 4.051147 6.574117 4.562654 44 H 2.791988 5.177595 2.741596 3.623973 2.605380 45 H 4.101831 4.599760 3.821385 2.525809 3.063338 46 H 4.282004 7.317135 6.163083 2.698017 3.063314 47 H 4.465173 8.551812 6.812276 3.958309 2.528209 48 H 3.114504 7.831912 5.679114 3.790932 2.480865 36 37 38 39 40 36 H 0.000000 37 H 2.320008 0.000000 38 H 4.727805 2.462105 0.000000 39 H 6.311944 4.961159 4.304304 0.000000 40 H 4.766659 4.301734 4.961570 2.477371 0.000000 41 H 8.273424 8.877379 10.160256 7.394987 5.500651 42 H 11.117516 12.272483 13.951768 11.628737 9.545863 43 H 9.708718 11.152004 13.124255 11.556124 9.249473 44 H 6.017074 7.076621 9.016858 8.240293 6.055753 45 H 4.816883 5.495753 7.296192 6.594329 4.524629 46 H 5.846373 6.912901 8.486331 6.391271 4.055056 47 H 5.425561 7.014840 8.910912 7.564550 5.173548 48 H 6.740455 8.146988 9.955371 8.097746 5.712041 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.462405 5.951644 4.498870 0.000000 45 H 4.572068 7.184407 6.067755 1.775077 0.000000 46 H 3.533115 6.475297 6.117822 4.772113 4.395164 47 H 4.927738 6.944614 6.044620 4.952656 4.849662 48 H 3.563769 5.208146 4.622161 4.450478 4.753366 46 47 48 46 H 0.000000 47 H 1.778627 0.000000 48 H 1.773142 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319390 0.0727039 0.0650457 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9803845912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9217534852 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000517 -0.000242 0.000370 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157197 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000685 -0.000010985 0.000010125 2 9 -0.000000769 -0.000000255 0.000001961 3 9 -0.000002110 0.000001176 0.000002468 4 8 -0.000002541 0.000000991 0.000022440 5 7 -0.000011501 0.000013105 -0.000003758 6 7 0.000006258 -0.000011149 -0.000008131 7 7 -0.000003263 -0.000001817 -0.000000598 8 7 0.000000743 -0.000012013 -0.000004903 9 7 -0.015868308 0.009272423 -0.014472775 10 6 0.000000603 -0.000000537 0.000000958 11 6 -0.000002617 0.000008150 0.000002889 12 6 0.000002478 0.000000939 -0.000004858 13 6 0.000005676 -0.000008785 0.000002007 14 6 -0.000008533 0.000003489 -0.000008774 15 6 -0.000003005 -0.000001575 -0.000000443 16 6 0.000009599 0.000003063 0.000002217 17 6 -0.000012449 0.000010168 0.000004227 18 6 0.000021413 -0.000007895 0.000002783 19 6 0.015523060 -0.009070804 0.014159731 20 6 -0.000044123 0.000025427 -0.000040633 21 6 0.000029733 -0.000037104 0.000072392 22 6 -0.000235837 0.000098099 0.000091346 23 6 0.000446475 -0.000261671 0.000410321 24 6 0.000043150 0.000016650 -0.000268731 25 6 0.000076366 -0.000021893 0.000025792 26 6 0.000015472 0.000004060 0.000001515 27 6 -0.000001697 -0.000005287 -0.000001198 28 6 0.000003411 -0.000000455 -0.000001623 29 6 0.000000388 0.000001400 0.000000759 30 6 -0.000000394 -0.000001890 -0.000000933 31 6 0.000001460 -0.000000017 -0.000000709 32 1 -0.000000781 0.000000750 0.000000718 33 1 -0.000001285 0.000002369 0.000001772 34 1 -0.000002244 -0.000005676 -0.000010153 35 1 0.000004839 0.000006209 -0.000002307 36 1 -0.000001140 0.000004331 0.000002429 37 1 0.000004122 -0.000006720 0.000006044 38 1 0.000004030 -0.000000747 -0.000010452 39 1 -0.000008636 0.000003366 0.000006599 40 1 0.000006408 -0.000004214 0.000003287 41 1 0.000001264 0.000001501 0.000000107 42 1 -0.000000111 -0.000000910 -0.000000222 43 1 0.000000450 0.000000080 -0.000000021 44 1 -0.000010828 -0.000012522 0.000001264 45 1 0.000013902 0.000007832 0.000005034 46 1 0.000003515 0.000003078 -0.000004506 47 1 0.000003493 -0.000004104 0.000003218 48 1 -0.000005450 0.000000370 0.000001322 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868308 RMS 0.002727932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393132 RMS 0.001451270 Search for a local minimum. Step number 217 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311990 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 0.00001 0.00000 0.00002 0.00002 3.31653 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58096 0.00000 0.00000 0.00000 0.00000 2.58096 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55919 0.00000 0.00000 0.00000 0.00000 2.55920 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50379 R11 2.57879 0.00000 0.00000 0.00000 0.00000 2.57879 R12 2.49801 -0.00000 0.00000 -0.00000 -0.00000 2.49801 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61739 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94979 0.00000 0.00000 0.00000 0.00000 2.94979 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84910 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78243 -0.00003 0.00000 -0.00007 -0.00007 2.78237 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65623 0.00007 0.00000 0.00015 0.00015 2.65638 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86816 0.00000 0.00000 0.00001 0.00001 1.86817 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A5 2.26491 0.00000 0.00000 0.00000 0.00000 2.26491 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96725 -0.00001 0.00000 -0.00001 -0.00001 1.96724 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95475 0.00000 0.00000 0.00000 0.00000 1.95475 A16 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A17 1.85680 -0.00000 0.00000 -0.00000 -0.00000 1.85680 A18 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A20 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92499 0.00000 0.00000 0.00000 0.00000 1.92500 A23 1.86772 0.00000 0.00000 0.00000 0.00000 1.86772 A24 1.91652 -0.00000 0.00000 -0.00000 -0.00000 1.91652 A25 1.90699 0.00000 0.00000 0.00000 0.00000 1.90699 A26 1.92870 -0.00000 0.00000 -0.00001 -0.00001 1.92870 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92621 0.00000 0.00000 0.00001 0.00001 1.92622 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91503 -0.00000 0.00000 -0.00001 -0.00001 1.91502 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98101 A40 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Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032673 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.635228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012224 7.923187 6.659606 2 9 0 -2.050001 10.792623 2.835548 3 9 0 2.376103 9.527454 -0.064902 4 8 0 1.080904 8.396657 4.428111 5 7 0 1.117147 11.147345 5.106266 6 7 0 2.113465 10.853085 5.985336 7 7 0 2.783853 12.456743 4.519749 8 7 0 -0.511807 7.354769 6.482243 9 7 0 3.779668 4.328494 12.021231 10 6 0 3.082361 11.666473 5.591478 11 6 0 1.543403 12.096272 4.239151 12 6 0 -0.119948 10.396072 5.122114 13 6 0 -0.069485 9.166184 4.162202 14 6 0 -1.364850 8.292673 4.346371 15 6 0 -1.340181 7.064012 3.417263 16 6 0 -1.495707 7.844062 5.779803 17 6 0 -2.217736 7.247611 8.039878 18 6 0 -0.891001 7.016498 7.770727 19 6 0 3.001460 4.783247 11.311433 20 6 0 0.107942 6.452367 8.693618 21 6 0 -0.129879 6.385669 10.077441 22 6 0 0.812026 5.838320 10.937154 23 6 0 2.026774 5.348430 10.427031 24 6 0 2.278949 5.420121 9.047136 25 6 0 1.328387 5.966292 8.194510 26 6 0 0.044559 9.657031 2.719463 27 6 0 1.171789 9.351210 1.951197 28 6 0 1.279226 9.837769 0.654023 29 6 0 0.299205 10.633338 0.072809 30 6 0 -0.830258 10.946860 0.828393 31 6 0 -0.934557 10.457094 2.122401 32 1 0 4.036656 11.696226 6.098704 33 1 0 0.923591 12.479855 3.441183 34 1 0 0.969004 8.013510 5.317867 35 1 0 -2.228887 8.913864 4.098385 36 1 0 -2.763984 7.040287 8.947945 37 1 0 -1.051039 6.782558 10.491108 38 1 0 0.621136 5.794113 12.003853 39 1 0 3.217256 5.045643 8.652655 40 1 0 1.521480 6.015866 7.129489 41 1 0 1.961653 8.745874 2.374535 42 1 0 0.425145 10.994158 -0.941212 43 1 0 -1.629325 11.562963 0.432279 44 1 0 -0.946838 11.053853 4.849845 45 1 0 -0.260890 10.057216 6.148726 46 1 0 -0.443415 6.472683 3.611930 47 1 0 -2.221485 6.438701 3.583220 48 1 0 -1.329010 7.377676 2.370664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876777 0.000000 3 F 8.765087 5.440925 0.000000 4 O 4.685877 4.251996 4.810759 0.000000 5 N 5.464409 3.913159 5.563272 2.833283 0.000000 6 N 5.942359 5.221041 6.199327 3.086287 1.360883 7 N 7.663330 5.382562 5.455824 4.403717 2.199189 8 N 2.570338 5.242449 7.478349 2.800308 4.350913 9 N 9.370092 12.654911 13.231545 9.027112 10.069880 10 C 7.231670 5.890662 6.088418 4.006363 2.089734 11 C 6.635283 4.072119 5.081052 3.733197 1.354269 12 C 4.104181 3.018400 5.821504 2.433382 1.447435 13 C 4.054847 2.885785 4.896920 1.409353 2.494865 14 C 2.863812 3.000294 5.914283 2.449328 3.858355 15 C 3.747892 3.839893 5.657277 2.942687 5.056164 16 C 1.755032 4.203557 7.210083 2.961648 4.265248 17 C 1.729961 6.299230 9.591064 5.024560 5.910623 18 C 2.560520 6.321265 8.853019 4.119020 5.309982 19 C 8.225759 11.552943 12.341781 8.007833 9.086060 20 C 4.004491 7.603389 9.555751 4.787637 5.994198 21 C 4.727945 8.692130 10.909532 6.117598 6.995800 22 C 6.104832 9.918283 11.709026 6.998931 7.891648 23 C 6.798114 10.192641 11.298979 6.795101 7.922460 24 C 6.321562 9.283717 9.995442 5.624097 7.048499 25 C 5.002626 7.964009 9.055245 4.489285 6.035328 26 C 5.279665 2.385419 3.633948 2.362632 3.011363 27 C 6.458663 3.638637 2.355014 2.656037 3.630915 28 C 7.625562 4.093233 1.347697 4.044734 4.643676 29 C 7.854704 3.629995 2.357001 4.958069 5.125322 30 C 6.921461 2.353770 3.618486 4.807706 4.704548 31 C 5.596750 1.365787 4.075413 3.691041 3.686379 32 H 8.014807 6.965061 6.741739 4.734395 3.132049 33 H 6.827306 3.472146 4.808232 4.203721 2.141389 34 H 4.202213 4.795807 5.765948 0.975187 3.144462 35 H 2.855681 2.270791 6.238219 3.366146 4.147313 36 H 2.465285 7.207718 10.669485 6.087020 6.832979 37 H 4.452829 8.699778 11.432808 6.626494 7.262845 38 H 6.804061 10.778585 12.754317 8.023497 8.745275 39 H 7.145552 9.726793 9.838189 5.800006 7.363294 40 H 4.940965 7.349204 8.051142 3.627632 5.530731 41 H 6.616502 4.527149 2.594897 2.261602 3.733980 42 H 8.889252 4.520053 2.593333 6.000555 6.088869 43 H 7.344385 2.558534 4.520391 5.773864 5.437095 44 H 4.164388 2.311407 6.125893 3.369019 2.081952 45 H 3.519222 3.836521 6.770787 2.741967 2.043059 46 H 4.241587 4.673945 5.549811 2.586770 5.149840 47 H 3.506154 4.420979 6.632270 3.931057 5.969712 48 H 4.639592 3.521053 4.927615 3.328527 5.260951 6 7 8 9 10 6 N 0.000000 7 N 2.273562 0.000000 8 N 4.401953 6.383017 0.000000 9 N 9.043148 11.105507 7.632527 0.000000 10 C 1.324946 1.364638 5.683511 9.781303 0.000000 11 C 2.218028 1.321889 5.633579 11.220518 2.093300 12 C 2.437652 3.611270 3.354554 9.980998 3.476924 13 C 3.306769 4.370029 2.976486 9.999178 4.269474 14 C 4.619588 5.880585 2.483807 10.054067 5.719309 15 C 5.734086 6.877839 3.188236 10.379025 6.743050 16 C 4.703466 6.417102 1.304181 8.896303 5.966992 17 C 5.998324 8.033820 2.312554 7.767964 7.322024 18 C 5.189782 7.325959 1.385064 6.863475 6.492996 19 C 8.123963 10.249725 6.502065 1.147266 8.950041 20 C 5.542854 7.786797 2.467508 5.391235 6.757021 21 C 6.460319 8.731306 3.743056 4.826474 7.637358 22 C 7.166736 9.427338 4.888597 3.501670 8.227882 23 C 7.073711 9.273471 5.102072 2.579608 8.025864 24 C 6.238517 8.382494 4.255567 3.505574 7.183589 25 C 5.420105 7.599223 2.871591 4.830627 6.507246 26 C 4.046831 4.310817 4.446175 11.351970 4.638380 27 C 4.406434 4.340569 5.229785 11.551375 4.718301 28 C 5.490876 4.905789 6.583407 12.877023 5.565422 29 C 6.188523 5.410505 7.244834 13.950967 6.266501 30 C 5.938717 5.382160 6.706009 13.796151 6.205916 31 C 4.936549 4.855147 5.367622 12.560672 5.443595 32 H 2.102950 2.154297 6.299513 9.456524 1.081130 33 H 3.245750 2.150445 6.129839 12.174525 3.153671 34 H 3.133447 4.865489 1.995624 8.149495 4.229099 35 H 5.116364 6.152812 3.325947 10.949879 6.165674 36 H 6.863235 8.928909 3.354234 7.721288 8.176014 37 H 6.847280 9.086247 4.085240 5.630225 8.058783 38 H 8.002674 10.250844 5.848708 3.482049 9.036636 39 H 6.485316 8.496655 4.893737 3.489687 7.295505 40 H 5.005818 7.063230 2.519096 5.645864 6.060625 41 H 4.183452 4.364459 4.992639 10.764625 4.487160 42 H 7.130736 6.125745 8.320500 14.956898 7.084409 43 H 6.734155 6.081315 7.453846 14.693486 6.987705 44 H 3.270337 3.999390 4.066596 10.908670 4.142434 45 H 2.509515 4.204968 2.734487 9.144981 3.752007 46 H 5.599876 6.859181 3.003573 9.651338 6.582185 47 H 6.636923 7.883358 3.488053 10.567253 7.713202 48 H 6.082348 6.879762 4.192067 11.337086 6.944610 11 12 13 14 15 11 C 0.000000 12 C 2.537132 0.000000 13 C 3.345556 1.560962 0.000000 14 C 4.789238 2.564342 1.573185 0.000000 15 C 5.857832 3.936764 2.566852 1.540603 0.000000 16 C 5.448953 2.972882 2.529575 1.507682 2.492842 17 C 7.218117 4.777748 4.830350 3.932120 4.708756 18 C 6.648493 4.362476 4.279893 3.685020 4.376833 19 C 10.277327 8.919342 8.930417 8.938279 9.293528 20 C 7.331881 5.325447 5.284885 4.945139 5.505551 21 C 8.336455 6.374849 6.536434 6.164981 6.803158 22 C 9.195658 7.446903 7.599455 7.362137 7.917264 23 C 9.168254 7.630809 7.630048 7.559504 7.963445 24 C 8.260069 6.776474 6.588680 6.604999 6.891730 25 C 7.298476 5.582136 5.334122 5.241540 5.581069 26 C 3.241278 2.519122 1.528212 2.548477 3.021287 27 C 3.592798 3.579810 2.542349 3.645805 3.700083 28 C 4.245442 4.715213 3.818032 4.797071 4.710681 29 C 4.587659 5.072225 4.360231 5.148895 5.158784 30 C 4.311459 4.386792 3.855368 4.439219 4.694548 31 C 3.647989 3.108953 2.564291 3.133035 3.654340 32 H 3.135966 4.463349 5.197263 6.620506 7.586692 33 H 1.080766 2.873439 3.533621 4.856832 5.869973 34 H 4.261750 2.626926 1.934600 2.543346 3.137861 35 H 4.937379 2.773551 2.175030 1.092674 2.162332 36 H 8.141825 5.734911 5.889236 4.969963 5.711062 37 H 8.605443 6.538387 6.833752 6.335355 7.085344 38 H 10.042828 8.311773 8.563838 8.296022 8.898817 39 H 8.484820 7.226946 6.924283 7.076933 7.228649 40 H 6.732449 5.090191 4.610907 4.610910 4.802950 41 H 3.857058 3.821702 2.738236 3.893475 3.849422 42 H 5.413070 6.117087 5.443435 6.201664 6.128517 43 H 4.984265 5.063043 4.699997 5.107334 5.406875 44 H 2.767830 1.091124 2.192235 2.837664 4.257446 45 H 3.325612 1.090238 2.185601 2.753330 4.193451 46 H 5.997133 4.216428 2.774449 2.168134 1.091674 47 H 6.827353 4.737662 3.522143 2.180237 1.093277 48 H 5.831565 4.259463 2.827503 2.177595 1.092647 16 17 18 19 20 16 C 0.000000 17 C 2.446430 0.000000 18 C 2.239265 1.373347 0.000000 19 C 7.758352 6.634469 5.716228 0.000000 20 C 3.605388 2.543338 1.472365 4.243980 0.000000 21 C 4.739418 3.041998 2.509618 3.727705 1.405693 22 C 5.995573 4.422642 3.783473 2.459042 2.430276 23 C 6.342931 5.226973 4.283901 1.432345 2.811639 24 C 5.549683 4.957264 3.771766 2.460625 2.429769 25 C 4.163212 3.773682 2.491627 3.730145 1.405298 26 C 3.876204 6.263394 5.776067 10.311110 6.779706 27 C 4.903596 7.279152 6.600977 10.574876 7.415881 28 C 6.160255 8.572545 7.957193 11.920347 8.801587 29 C 6.600876 9.015118 8.588135 12.955016 9.583082 30 C 5.881041 8.222838 7.977934 12.750149 9.107274 31 C 4.529837 6.853019 6.613863 11.494481 7.765664 32 H 6.748919 7.916802 6.998379 8.719716 7.047441 33 H 5.728239 7.641486 7.203191 11.202506 8.036414 34 H 2.513344 4.260430 3.235765 7.105513 3.817629 35 H 2.123487 4.279240 4.344656 9.820723 5.712784 36 H 3.505952 1.079794 2.212346 6.627266 2.942497 37 H 4.849836 2.754266 2.735108 4.592704 2.164078 38 H 6.886372 5.087725 4.658341 2.677170 3.413843 39 H 6.188412 5.896041 4.641103 2.680396 3.412973 40 H 3.777217 4.040760 2.689333 4.604167 2.152934 41 H 4.935834 7.197792 6.344073 9.831163 6.973323 42 H 7.667126 10.083721 9.667052 13.976413 10.656380 43 H 6.514913 8.766075 8.664195 13.629553 9.868435 44 H 3.386568 5.126303 4.983463 9.831667 6.087760 45 H 2.561041 3.911469 3.503412 8.069153 4.428030 46 H 2.772665 4.832748 4.218016 8.602541 5.111552 47 H 2.706801 4.529476 4.431619 9.473382 5.616279 48 H 3.444929 5.739925 5.429823 10.267491 6.549868 21 22 23 24 25 21 C 0.000000 22 C 1.387762 0.000000 23 C 2.418519 1.405642 0.000000 24 C 2.792179 2.428770 1.404579 0.000000 25 C 2.418232 2.793761 2.419432 1.388828 0.000000 26 C 8.054320 9.094064 9.049852 7.936205 6.726507 27 C 8.747835 9.654908 9.412385 8.187283 7.103600 28 C 10.134268 11.043398 10.780755 9.537264 8.476419 29 C 10.877476 11.886513 11.752645 10.565774 9.423511 30 C 10.336338 11.444707 11.473399 10.380739 9.150162 31 C 8.972551 10.103638 10.189936 9.146019 7.884080 32 H 7.835329 8.253720 7.941571 7.153480 6.675272 33 H 9.071318 10.015588 10.043719 9.116114 8.073690 34 H 5.148879 6.027643 5.858762 4.727480 3.548990 35 H 6.822516 8.091656 8.418713 7.550958 6.174190 36 H 2.939863 4.264918 5.291639 5.297731 4.297514 37 H 1.084977 2.135780 3.396139 3.876869 3.406218 38 H 2.150588 1.084546 2.158893 3.410336 3.878266 39 H 3.876725 3.410631 2.158086 1.084559 2.150655 40 H 3.399142 3.877262 3.402143 2.146169 1.083519 41 H 8.323451 9.115589 8.740112 7.462232 6.480679 42 H 11.956460 12.954841 12.793608 11.587647 10.466933 43 H 11.049066 12.210001 12.324063 11.279400 10.016137 44 H 7.055999 8.206748 8.514648 7.730582 6.499747 45 H 5.378868 6.471420 6.760914 6.029446 4.842178 46 H 6.473694 7.459052 7.335624 6.169328 4.939205 47 H 6.822942 7.977656 8.128601 7.151628 5.838558 48 H 7.862340 8.963169 8.960143 7.837388 6.555222 26 27 28 29 30 26 C 0.000000 27 C 1.398001 0.000000 28 C 2.413113 1.389584 0.000000 29 C 2.832455 2.435899 1.389670 0.000000 30 C 2.450532 2.795529 2.389647 1.394593 0.000000 31 C 1.398303 2.385159 2.727734 2.398762 1.387517 32 H 5.613770 5.559529 6.379798 7.170054 7.212805 33 H 3.043339 3.474202 3.856859 3.891713 3.500390 34 H 3.210524 3.628364 5.017529 5.901082 5.656612 35 H 2.760847 4.045526 5.002408 5.055007 4.096594 36 H 7.316369 8.353751 9.641711 10.052919 9.215624 37 H 8.358312 9.190702 10.560904 11.188951 10.524172 38 H 10.072461 10.677642 12.066602 12.879113 12.391459 39 H 8.156817 8.223829 9.523578 10.646648 10.603103 40 H 5.906581 6.169400 7.523116 8.521252 8.339615 41 H 2.150450 1.081449 2.148977 3.409428 3.876811 42 H 3.915775 3.409221 2.147432 1.083646 2.170202 43 H 3.415505 3.878815 3.388972 2.170863 1.083973 44 H 2.733588 3.973630 4.902973 4.954748 4.024564 45 H 3.466019 4.491131 5.710681 6.128817 5.424167 46 H 3.342856 3.694974 4.800053 5.512523 5.283558 47 H 4.029725 4.760307 5.691119 6.022611 5.463340 48 H 2.683992 3.213221 3.975149 4.304714 3.920004 31 32 33 34 35 31 C 0.000000 32 H 6.485321 0.000000 33 H 3.046878 4.167452 0.000000 34 H 4.450354 4.856191 4.844816 0.000000 35 H 2.821588 7.141417 4.804823 3.538966 0.000000 36 H 7.849167 8.720358 8.573887 5.297153 5.226362 37 H 9.140625 8.325982 9.276841 5.688430 6.840811 38 H 11.036606 9.020615 10.867839 7.053308 8.963923 39 H 9.442752 7.171076 9.364178 4.998368 8.084861 40 H 7.129344 6.297230 7.466205 2.752778 5.625943 41 H 3.373407 5.184558 4.019692 3.191381 4.534369 42 H 3.394547 7.943319 4.654153 6.953856 6.063748 43 H 2.135922 8.014328 4.051120 6.574108 4.562623 44 H 2.791993 5.177596 2.741589 3.623973 2.605359 45 H 4.101832 4.599755 3.821382 2.525807 3.063359 46 H 4.281990 7.317136 6.163114 2.698017 3.063317 47 H 4.465160 8.551816 6.812285 3.958313 2.528217 48 H 3.114489 7.831891 5.679125 3.790930 2.480861 36 37 38 39 40 36 H 0.000000 37 H 2.319904 0.000000 38 H 4.727638 2.462030 0.000000 39 H 6.311975 4.961363 4.304715 0.000000 40 H 4.766700 4.301878 4.961776 2.477302 0.000000 41 H 8.273475 8.877481 10.160396 7.394798 5.500571 42 H 11.117512 12.272515 13.951831 11.628542 9.545760 43 H 9.708688 11.151983 13.124235 11.555924 9.249350 44 H 6.017072 7.076628 9.016831 8.240123 6.055632 45 H 4.816946 5.495817 7.296200 6.594166 4.524516 46 H 5.846389 6.912909 8.486348 6.391077 4.054962 47 H 5.425540 7.014777 8.910839 7.564370 5.173452 48 H 6.740445 8.146965 9.955354 8.097550 5.711937 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462426 5.951659 4.498874 0.000000 45 H 4.572071 7.184408 6.067755 1.775078 0.000000 46 H 3.533114 6.475278 6.117803 4.772105 4.395171 47 H 4.927739 6.944589 6.044596 4.952646 4.849682 48 H 3.563768 5.208121 4.622138 4.450469 4.753375 46 47 48 46 H 0.000000 47 H 1.778626 0.000000 48 H 1.773141 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320804 0.0727561 0.0650965 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8515564583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7929111376 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000554 0.000232 -0.000352 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120201 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002267 0.000004589 -0.000022358 2 9 0.000002005 0.000001663 -0.000003154 3 9 0.000005402 -0.000000527 -0.000003289 4 8 0.000002044 0.000010290 0.000009128 5 7 -0.000004671 0.000015528 -0.000003294 6 7 0.000004817 -0.000006514 -0.000012631 7 7 0.000005005 0.000002381 -0.000000240 8 7 -0.000007264 -0.000001054 0.000000490 9 7 0.027138217 -0.015854456 0.024749453 10 6 -0.000001973 0.000000191 -0.000001409 11 6 -0.000006021 0.000002296 0.000007313 12 6 -0.000003857 -0.000003244 -0.000002803 13 6 0.000001031 -0.000017634 0.000004325 14 6 -0.000007483 -0.000000470 -0.000005794 15 6 -0.000001317 0.000004100 -0.000003163 16 6 -0.000021898 0.000011984 0.000000625 17 6 0.000026178 -0.000001682 -0.000003260 18 6 -0.000037091 0.000006605 -0.000007062 19 6 -0.026548539 0.015512558 -0.024212248 20 6 0.000076362 -0.000038962 0.000069909 21 6 -0.000062692 0.000036937 -0.000128355 22 6 0.000403189 -0.000164668 -0.000155713 23 6 -0.000764209 0.000446224 -0.000701329 24 6 -0.000074370 -0.000029318 0.000460051 25 6 -0.000116835 0.000069565 -0.000039591 26 6 0.000018430 0.000004445 0.000004550 27 6 -0.000003083 -0.000003219 -0.000002513 28 6 -0.000004802 0.000001563 0.000003266 29 6 0.000002034 0.000000779 0.000000071 30 6 -0.000001304 -0.000001456 -0.000000532 31 6 -0.000001052 0.000000221 0.000001119 32 1 -0.000000455 0.000000809 0.000000664 33 1 -0.000001395 0.000001690 0.000001978 34 1 -0.000010414 -0.000015171 0.000005039 35 1 0.000005428 0.000004694 -0.000002551 36 1 0.000003170 0.000003126 -0.000001605 37 1 -0.000011026 0.000003396 -0.000010687 38 1 -0.000008423 0.000000540 0.000017767 39 1 0.000015236 -0.000004139 -0.000010545 40 1 -0.000011518 0.000003955 -0.000005422 41 1 0.000000370 0.000001105 0.000001645 42 1 -0.000000053 -0.000000793 -0.000000603 43 1 0.000000252 0.000000139 -0.000000194 44 1 -0.000010016 -0.000012041 0.000001742 45 1 0.000012689 0.000005059 0.000002733 46 1 0.000003460 0.000002815 -0.000003496 47 1 0.000003857 -0.000002597 0.000004987 48 1 -0.000005147 -0.000001300 -0.000003014 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138217 RMS 0.004665065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004852 RMS 0.002481828 Search for a local minimum. Step number 218 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312013 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 -0.00002 0.00000 -0.00002 -0.00002 3.31651 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58096 -0.00000 0.00000 -0.00000 -0.00000 2.58096 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55920 -0.00000 0.00000 -0.00000 -0.00000 2.55920 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50379 0.00000 0.00000 0.00000 0.00000 2.50379 R11 2.57879 -0.00000 0.00000 -0.00000 -0.00000 2.57879 R12 2.49801 0.00000 0.00000 0.00000 0.00000 2.49801 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61739 0.00000 0.00000 0.00000 0.00000 2.61740 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94979 -0.00000 0.00000 -0.00000 -0.00000 2.94979 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84910 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78237 0.00005 0.00000 0.00007 0.00007 2.78243 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65638 -0.00012 0.00000 -0.00014 -0.00014 2.65623 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86817 -0.00001 0.00000 -0.00001 -0.00001 1.86816 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10182 0.00000 0.00000 0.00001 0.00001 2.10183 A5 2.26491 -0.00000 0.00000 -0.00000 -0.00000 2.26491 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96724 0.00001 0.00000 0.00002 0.00002 1.96725 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95475 0.00000 0.00000 0.00000 0.00000 1.95475 A16 1.90930 -0.00000 0.00000 -0.00000 -0.00000 1.90929 A17 1.85680 0.00000 0.00000 0.00000 0.00000 1.85680 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A19 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A20 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A23 1.86772 0.00000 0.00000 0.00000 0.00000 1.86772 A24 1.91652 -0.00000 0.00000 -0.00000 -0.00000 1.91652 A25 1.90699 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A26 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92622 -0.00001 0.00000 -0.00001 -0.00001 1.92621 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91502 0.00000 0.00000 0.00001 0.00001 1.91503 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16305 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93159 0.00001 0.00000 0.00002 0.00002 1.93160 A43 2.11020 -0.00001 0.00000 -0.00001 -0.00001 2.11020 A44 2.24109 -0.00001 0.00000 -0.00001 -0.00001 2.24108 A45 1.98854 -0.00002 0.00000 -0.00002 -0.00002 1.98852 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21064 0.00001 0.00000 0.00001 0.00001 2.21065 A48 2.11818 0.00003 0.00000 0.00004 0.00004 2.11822 A49 2.09338 0.00004 0.00000 0.00005 0.00005 2.09343 A50 2.07163 -0.00007 0.00000 -0.00009 -0.00009 2.07153 A51 2.11034 -0.00002 0.00000 -0.00003 -0.00003 2.11031 A52 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A53 2.07639 0.00003 0.00000 0.00003 0.00003 2.07642 A54 2.09345 0.00007 0.00000 0.00009 0.00009 2.09354 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09968 0.00001 0.00000 0.00001 0.00001 2.09969 A59 2.08737 -0.00002 0.00000 -0.00002 -0.00002 2.08734 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08864 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10876 -0.00002 0.00000 -0.00003 -0.00003 2.10873 A64 2.08064 -0.00000 0.00000 -0.00000 -0.00000 2.08064 A65 2.09377 0.00002 0.00000 0.00003 0.00003 2.09380 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A82 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05063 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13964 0.00000 0.00000 0.00001 0.00001 3.13965 A85 3.14454 -0.00001 0.00000 -0.00001 -0.00001 3.14454 D1 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D2 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D3 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D4 -3.10960 -0.00000 0.00000 -0.00000 -0.00000 -3.10960 D5 1.16482 0.00001 0.00000 0.00001 0.00001 1.16483 D6 -0.95075 0.00001 0.00000 0.00001 0.00001 -0.95074 D7 -3.04946 0.00001 0.00000 0.00001 0.00001 -3.04945 D8 0.01099 0.00000 0.00000 0.00000 0.00000 0.01099 D9 3.06144 -0.00000 0.00000 -0.00000 -0.00000 3.06144 D10 -0.01336 -0.00000 0.00000 -0.00000 -0.00000 -0.01336 D11 3.12860 0.00000 0.00000 0.00000 0.00000 3.12860 D12 -3.05267 0.00000 0.00000 0.00000 0.00000 -3.05267 D13 0.08928 0.00000 0.00000 0.00000 0.00000 0.08929 D14 -1.58768 0.00001 0.00000 0.00001 0.00001 -1.58767 D15 2.55678 0.00001 0.00000 0.00001 0.00001 2.55679 D16 0.50577 0.00001 0.00000 0.00001 0.00001 0.50578 D17 1.44210 0.00001 0.00000 0.00001 0.00001 1.44211 D18 -0.69663 0.00001 0.00000 0.00001 0.00001 -0.69662 D19 -2.74764 0.00001 0.00000 0.00001 0.00001 -2.74763 D20 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D21 3.12870 -0.00000 0.00000 -0.00000 -0.00000 3.12870 D22 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D23 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D24 0.00916 0.00000 0.00000 0.00000 0.00000 0.00916 D25 -3.13281 -0.00000 0.00000 -0.00000 -0.00000 -3.13282 D26 -0.00682 0.00000 0.00000 0.00000 0.00000 -0.00682 D27 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D28 0.01296 -0.00000 0.00000 -0.00000 -0.00000 0.01296 D29 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 D30 0.90315 0.00002 0.00000 0.00002 0.00002 0.90317 D31 3.02380 0.00001 0.00000 0.00002 0.00002 3.02382 D32 -1.14139 0.00002 0.00000 0.00002 0.00002 -1.14137 D33 3.03342 0.00001 0.00000 0.00002 0.00002 3.03343 D34 -1.12912 0.00001 0.00000 0.00001 0.00001 -1.12910 D35 0.98887 0.00001 0.00000 0.00002 0.00002 0.98889 D36 -1.15536 0.00001 0.00000 0.00002 0.00002 -1.15534 D37 0.96529 0.00001 0.00000 0.00001 0.00001 0.96530 D38 3.08328 0.00001 0.00000 0.00002 0.00002 3.08330 D39 -1.01849 -0.00000 0.00000 -0.00000 -0.00000 -1.01850 D40 1.10910 -0.00000 0.00000 -0.00000 -0.00000 1.10910 D41 -3.10800 -0.00000 0.00000 -0.00000 -0.00000 -3.10801 D42 -3.13514 -0.00000 0.00000 -0.00000 -0.00000 -3.13514 D43 -1.00754 -0.00000 0.00000 -0.00000 -0.00000 -1.00754 D44 1.05854 -0.00000 0.00000 -0.00000 -0.00000 1.05854 D45 1.04314 -0.00000 0.00000 -0.00000 -0.00000 1.04313 D46 -3.11246 -0.00000 0.00000 -0.00000 -0.00000 -3.11246 D47 -1.04638 -0.00000 0.00000 -0.00000 -0.00000 -1.04638 D48 -0.03481 0.00000 0.00000 0.00000 0.00000 -0.03481 D49 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D50 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 D51 -1.06397 0.00000 0.00000 0.00000 0.00000 -1.06397 D52 -2.13116 0.00000 0.00000 0.00000 0.00000 -2.13115 D53 1.04662 0.00000 0.00000 0.00000 0.00000 1.04662 D54 0.99825 -0.00001 0.00000 -0.00001 -0.00001 0.99824 D55 3.09719 -0.00001 0.00000 -0.00001 -0.00001 3.09718 D56 -1.08912 -0.00001 0.00000 -0.00001 -0.00001 -1.08913 D57 -1.13586 -0.00000 0.00000 -0.00000 -0.00000 -1.13586 D58 0.96308 -0.00000 0.00000 -0.00000 -0.00000 0.96308 D59 3.05996 -0.00000 0.00000 -0.00000 -0.00000 3.05996 D60 3.07493 -0.00000 0.00000 -0.00000 -0.00000 3.07493 D61 -1.10931 -0.00000 0.00000 -0.00001 -0.00001 -1.10932 D62 0.98757 -0.00000 0.00000 -0.00001 -0.00001 0.98756 D63 2.35468 0.00000 0.00000 0.00001 0.00001 2.35469 D64 -0.79612 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00899 D84 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D85 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D86 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D87 -3.11405 -0.00000 0.00000 -0.00000 -0.00000 -3.11405 D88 0.01747 -0.00000 0.00000 -0.00000 -0.00000 0.01747 D89 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D91 0.00962 -0.00000 0.00000 -0.00000 -0.00000 0.00962 D92 -3.12908 -0.00000 0.00000 -0.00000 -0.00000 -3.12909 D93 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D94 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D95 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D96 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D97 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.10836 -0.00000 0.00000 -0.00000 -0.00000 -3.10836 D102 0.02088 -0.00000 0.00000 -0.00000 -0.00000 0.02088 D103 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02605 0.00000 0.00000 0.00000 0.00000 -0.02604 D106 3.10579 0.00000 0.00000 0.00000 0.00000 3.10579 D107 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D108 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D111 0.01288 0.00000 0.00000 0.00000 0.00000 0.01288 D112 -3.12682 -0.00000 0.00000 -0.00000 -0.00000 -3.12682 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D115 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D116 3.13807 0.00000 0.00000 0.00000 0.00000 3.13807 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D119 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D120 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D121 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D122 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032641 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.383849D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012772 7.923638 6.658996 2 9 0 -2.050063 10.793021 2.834963 3 9 0 2.376209 9.527499 -0.065081 4 8 0 1.080533 8.396823 4.427820 5 7 0 1.116906 11.147529 5.105951 6 7 0 2.113155 10.853211 5.985078 7 7 0 2.783724 12.456838 4.519540 8 7 0 -0.512383 7.355069 6.481816 9 7 0 3.796941 4.317849 12.037838 10 6 0 3.082120 11.666547 5.591282 11 6 0 1.543268 12.096436 4.238868 12 6 0 -0.120237 10.396325 5.121715 13 6 0 -0.069778 9.166431 4.161811 14 6 0 -1.365215 8.293011 4.345876 15 6 0 -1.340556 7.064348 3.416773 16 6 0 -1.496210 7.844420 5.779302 17 6 0 -2.218401 7.248013 8.039329 18 6 0 -0.891668 7.016818 7.770280 19 6 0 3.000851 4.783125 11.311623 20 6 0 0.107207 6.452620 8.693260 21 6 0 -0.130647 6.385903 10.076999 22 6 0 0.811288 5.838455 10.936745 23 6 0 2.025861 5.348584 10.426801 24 6 0 2.278083 5.420264 9.047145 25 6 0 1.327618 5.966498 8.194325 26 6 0 0.044424 9.657268 2.719080 27 6 0 1.171699 9.351359 1.950915 28 6 0 1.279288 9.837901 0.653746 29 6 0 0.299379 10.633539 0.072439 30 6 0 -0.830128 10.947150 0.827921 31 6 0 -0.934580 10.457400 2.121923 32 1 0 4.036386 11.696244 6.098566 33 1 0 0.923525 12.480056 3.440865 34 1 0 0.968518 8.013678 5.317571 35 1 0 -2.229191 8.914259 4.097819 36 1 0 -2.764720 7.040727 8.947358 37 1 0 -1.051808 6.782822 10.490645 38 1 0 0.620343 5.794239 12.003447 39 1 0 3.216419 5.045733 8.652751 40 1 0 1.520833 6.016047 7.129322 41 1 0 1.961479 8.745967 2.374328 42 1 0 0.425436 10.994342 -0.941573 43 1 0 -1.629113 11.563310 0.431731 44 1 0 -0.947067 11.054154 4.849383 45 1 0 -0.261273 10.057478 6.148316 46 1 0 -0.443844 6.472961 3.611510 47 1 0 -2.221914 6.439096 3.582669 48 1 0 -1.329287 7.378004 2.370172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876822 0.000000 3 F 8.765084 5.440927 0.000000 4 O 4.685850 4.252010 4.810755 0.000000 5 N 5.464400 3.913151 5.563265 2.833297 0.000000 6 N 5.942364 5.221037 6.199285 3.086293 1.360882 7 N 7.663324 5.382525 5.455808 4.403748 2.199193 8 N 2.570332 5.242472 7.478321 2.800274 4.350902 9 N 9.397119 12.681018 13.252909 9.051480 10.093472 10 C 7.231672 5.890640 6.088373 4.006381 2.089735 11 C 6.635266 4.072083 5.081063 3.733224 1.354268 12 C 4.104165 3.018415 5.821507 2.433382 1.447439 13 C 4.054834 2.885801 4.896922 1.409351 2.494869 14 C 2.863809 3.000321 5.914284 2.449321 3.858356 15 C 3.747892 3.839910 5.657276 2.942682 5.056166 16 C 1.755021 4.203586 7.210076 2.961631 4.265244 17 C 1.729975 6.299273 9.591035 5.024512 5.910601 18 C 2.560539 6.321309 8.852990 4.118984 5.309971 19 C 8.226386 11.553542 12.342149 8.008319 9.086542 20 C 4.004547 7.603456 9.555720 4.787616 5.994201 21 C 4.728004 8.692177 10.909434 6.117514 6.995770 22 C 6.104962 9.918363 11.708894 6.998846 7.891630 23 C 6.798168 10.192696 11.298923 6.795085 7.922462 24 C 6.321652 9.283888 9.995583 5.624251 7.048610 25 C 5.002661 7.964095 9.055278 4.489331 6.035357 26 C 5.279664 2.385422 3.633953 2.362633 3.011354 27 C 6.458654 3.638637 2.355018 2.656032 3.630907 28 C 7.625562 4.093231 1.347701 4.044730 4.643665 29 C 7.854720 3.629993 2.357003 4.958068 5.125308 30 C 6.921487 2.353766 3.618488 4.807708 4.704533 31 C 5.596772 1.365785 4.075417 3.691045 3.686366 32 H 8.014815 6.965039 6.741675 4.734410 3.132050 33 H 6.827279 3.472093 4.808278 4.203751 2.141386 34 H 4.202166 4.795823 5.765951 0.975194 3.144492 35 H 2.855688 2.270824 6.238229 3.366142 4.147312 36 H 2.465292 7.207761 10.669454 6.086969 6.832954 37 H 4.452907 8.699867 11.432756 6.626442 7.262845 38 H 6.804191 10.778682 12.754201 8.023425 8.745269 39 H 7.145644 9.726964 9.838332 5.800161 7.363401 40 H 4.941021 7.349306 8.051174 3.627682 5.530760 41 H 6.616478 4.527150 2.594900 2.261592 3.733975 42 H 8.889271 4.520050 2.593334 6.000553 6.088854 43 H 7.344423 2.558528 4.520393 5.773867 5.437079 44 H 4.164368 2.311424 6.125912 3.369019 2.081954 45 H 3.519206 3.836548 6.770782 2.741957 2.043065 46 H 4.241583 4.673958 5.549795 2.586760 5.149843 47 H 3.506154 4.421003 6.632273 3.931047 5.969712 48 H 4.639596 3.521064 4.927625 3.328534 5.260957 6 7 8 9 10 6 N 0.000000 7 N 2.273562 0.000000 8 N 4.401954 6.383017 0.000000 9 N 9.065429 11.126301 7.659266 0.000000 10 C 1.324947 1.364637 5.683516 9.801653 0.000000 11 C 2.218024 1.321892 5.633567 11.243193 2.093298 12 C 2.437659 3.611276 3.354533 10.006244 3.476931 13 C 3.306769 4.370037 2.976467 10.024573 4.269476 14 C 4.619596 5.880587 2.483807 10.080479 5.719316 15 C 5.734091 6.877844 3.188240 10.404801 6.743055 16 C 4.703475 6.417105 1.304188 8.923196 5.967002 17 C 5.998314 8.033805 2.312531 7.794759 7.322014 18 C 5.189780 7.325957 1.385067 6.890540 6.492996 19 C 8.124409 10.250142 6.502672 1.173725 8.950441 20 C 5.542858 7.786804 2.467547 5.418264 6.757027 21 C 6.460287 8.731275 3.743040 4.852596 7.637325 22 C 7.166704 9.427302 4.888621 3.526864 8.227837 23 C 7.073715 9.273477 5.102114 2.606641 8.025869 24 C 6.238619 8.382617 4.255712 3.530792 7.183698 25 C 5.420130 7.599264 2.871658 4.856768 6.507278 26 C 4.046810 4.310802 4.446160 11.376732 4.638356 27 C 4.406401 4.340560 5.229758 11.574720 4.718271 28 C 5.490836 4.905763 6.583383 12.899887 5.565376 29 C 6.188484 5.410461 7.244821 13.974679 6.266449 30 C 5.938687 5.382111 6.706007 13.820985 6.205870 31 C 4.936529 4.855110 5.367623 12.585974 5.443562 32 H 2.102951 2.154296 6.299522 9.474861 1.081130 33 H 3.245745 2.150446 6.129821 12.197790 3.153668 34 H 3.133482 4.865542 1.995571 8.174419 4.229147 35 H 5.116371 6.152807 3.325950 10.976573 6.165675 36 H 6.863221 8.928889 3.354210 7.747291 8.176001 37 H 6.847276 9.086246 4.085237 5.655109 8.058777 38 H 8.002652 10.250820 5.848732 3.503096 9.036603 39 H 6.485405 8.496773 4.893870 3.510788 7.295602 40 H 5.005826 7.063261 2.519170 5.670809 6.060638 41 H 4.183420 4.364468 4.992600 10.787056 4.487139 42 H 7.130695 6.125697 8.320488 14.980244 7.084351 43 H 6.734127 6.081258 7.453852 14.718712 6.987656 44 H 3.270342 3.999390 4.066573 10.934226 4.142437 45 H 2.509531 4.204979 2.734464 9.170546 3.752022 46 H 5.599880 6.859190 3.003576 9.676351 6.582192 47 H 6.636928 7.883360 3.488059 10.593215 7.713207 48 H 6.082353 6.879767 4.192073 11.362505 6.944614 11 12 13 14 15 11 C 0.000000 12 C 2.537133 0.000000 13 C 3.345562 1.560961 0.000000 14 C 4.789234 2.564337 1.573181 0.000000 15 C 5.857832 3.936760 2.566849 1.540602 0.000000 16 C 5.448945 2.972867 2.529565 1.507681 2.492846 17 C 7.218093 4.777723 4.830326 3.932116 4.708754 18 C 6.648482 4.362462 4.279882 3.685032 4.376846 19 C 10.277788 8.919874 8.930954 8.938874 9.294108 20 C 7.331885 5.325455 5.284896 4.945181 5.505592 21 C 8.336423 6.374828 6.536397 6.164981 6.803144 22 C 9.195634 7.446912 7.599436 7.362171 7.917274 23 C 9.168256 7.630817 7.630056 7.559544 7.963485 24 C 8.260191 6.776587 6.588832 6.605167 6.891926 25 C 7.298512 5.582167 5.334178 5.241619 5.581167 26 C 3.241270 2.519121 1.528213 2.548479 3.021288 27 C 3.592803 3.579807 2.542346 3.645802 3.700079 28 C 4.245440 4.715214 3.818032 4.797072 4.710679 29 C 4.587641 5.072231 4.360235 5.148903 5.158787 30 C 4.311429 4.386800 3.855375 4.439232 4.694555 31 C 3.647961 3.108960 2.564299 3.133048 3.654348 32 H 3.135964 4.463355 5.197264 6.620514 7.586697 33 H 1.080765 2.873435 3.533628 4.856822 5.869970 34 H 4.261790 2.626929 1.934600 2.543330 3.137847 35 H 4.937367 2.773548 2.175029 1.092673 2.162329 36 H 8.141796 5.734883 5.889210 4.969956 5.711057 37 H 8.605442 6.538398 6.833748 6.335384 7.085358 38 H 10.042817 8.311792 8.563830 8.296065 8.898835 39 H 8.484941 7.227056 6.924434 7.077102 7.228852 40 H 6.732486 5.090230 4.610974 4.611010 4.803072 41 H 3.857078 3.821696 2.738228 3.893465 3.849412 42 H 5.413051 6.117094 5.443439 6.201672 6.128521 43 H 4.984226 5.063053 4.700006 5.107350 5.406885 44 H 2.767824 1.091124 2.192234 2.837654 4.257436 45 H 3.325614 1.090238 2.185598 2.753329 4.193448 46 H 5.997137 4.216423 2.774443 2.168133 1.091674 47 H 6.827349 4.737655 3.522138 2.180234 1.093276 48 H 5.831569 4.259466 2.827508 2.177598 1.092649 16 17 18 19 20 16 C 0.000000 17 C 2.446422 0.000000 18 C 2.239284 1.373338 0.000000 19 C 7.758973 6.635071 5.716834 0.000000 20 C 3.605441 2.543369 1.472400 4.244551 0.000000 21 C 4.739434 3.042047 2.509613 3.728199 1.405617 22 C 5.995637 4.422769 3.783530 2.459357 2.430258 23 C 6.342983 5.227008 4.283933 1.432919 2.811636 24 C 5.549831 4.957290 3.771828 2.460934 2.429753 25 C 4.163284 3.773665 2.491629 3.730634 1.405224 26 C 3.876200 6.263380 5.776060 10.311620 6.779715 27 C 4.903585 7.279122 6.600953 10.575321 7.415865 28 C 6.160249 8.572524 7.957174 11.920774 8.801573 29 C 6.600879 9.015117 8.588133 12.955483 9.583088 30 C 5.881051 8.222853 7.977948 12.750670 9.107302 31 C 4.529847 6.853032 6.613878 11.495024 7.765697 32 H 6.748933 7.916797 6.998383 8.720063 7.047444 33 H 5.728222 7.641455 7.203175 11.202984 8.036418 34 H 2.513310 4.260359 3.235708 7.106019 3.817596 35 H 2.123488 4.279251 4.344678 9.821332 5.712837 36 H 3.505941 1.079792 2.212331 6.627844 2.942515 37 H 4.849870 2.754323 2.735102 4.593129 2.164010 38 H 6.886437 5.087844 4.658387 2.677272 3.413811 39 H 6.188557 5.896066 4.641154 2.680490 3.412943 40 H 3.777308 4.040758 2.689337 4.604583 2.152868 41 H 4.935813 7.197742 6.344029 9.831564 6.973283 42 H 7.667130 10.083722 9.667050 13.976866 10.656384 43 H 6.514930 8.766104 8.664221 13.630096 9.868476 44 H 3.386547 5.126281 4.983452 9.832212 6.087774 45 H 2.561028 3.911441 3.503396 8.069696 4.428038 46 H 2.772669 4.832736 4.218021 8.603092 5.111580 47 H 2.706803 4.529479 4.431638 9.473977 5.616327 48 H 3.444934 5.739926 5.429837 10.268058 6.549908 21 22 23 24 25 21 C 0.000000 22 C 1.387842 0.000000 23 C 2.418454 1.405420 0.000000 24 C 2.791959 2.428365 1.404352 0.000000 25 C 2.418036 2.793539 2.419362 1.388905 0.000000 26 C 8.054282 9.094033 9.049852 7.936362 6.726565 27 C 8.747758 9.654819 9.412356 8.187434 7.103644 28 C 10.134194 11.043308 10.780720 9.537413 8.476462 29 C 10.877433 11.886464 11.752629 10.565929 9.423565 30 C 10.336329 11.444707 11.473409 10.380900 9.150227 31 C 8.972549 10.103653 10.189956 9.146182 7.884149 32 H 7.835292 8.253661 7.941575 7.153577 6.675299 33 H 9.071287 10.015572 10.043721 9.116242 8.073730 34 H 5.148784 6.027556 5.858748 4.727629 3.549030 35 H 6.822541 8.091724 8.418760 7.551116 6.174265 36 H 2.939936 4.265085 5.291669 5.297708 4.297471 37 H 1.084982 2.135874 3.396051 3.876652 3.406045 38 H 2.150640 1.084559 2.158680 3.409938 3.878056 39 H 3.876518 3.410233 2.157869 1.084572 2.150706 40 H 3.398968 3.877043 3.402047 2.146259 1.083521 41 H 8.323343 9.115457 8.740062 7.462374 6.480709 42 H 11.956415 12.954786 12.793587 11.587801 10.466985 43 H 11.049078 12.210030 12.324085 11.279563 10.016208 44 H 7.055996 8.206784 8.514659 7.730687 6.499775 45 H 5.378855 6.471445 6.760925 6.029535 4.842194 46 H 6.473656 7.459023 7.335656 6.169537 4.939309 47 H 6.822943 7.977689 8.128650 7.151818 5.838655 48 H 7.862327 8.963171 8.960180 7.837591 6.555322 26 27 28 29 30 26 C 0.000000 27 C 1.398001 0.000000 28 C 2.413114 1.389584 0.000000 29 C 2.832457 2.435898 1.389669 0.000000 30 C 2.450534 2.795527 2.389646 1.394593 0.000000 31 C 1.398305 2.385158 2.727734 2.398763 1.387518 32 H 5.613743 5.559490 6.379740 7.169991 7.212752 33 H 3.043341 3.474232 3.856888 3.891719 3.500367 34 H 3.210528 3.628366 5.017532 5.901087 5.656619 35 H 2.760853 4.045529 5.002417 5.055024 4.096615 36 H 7.316353 8.353719 9.641690 10.052919 9.215641 37 H 8.358313 9.190667 10.560876 11.188956 10.524210 38 H 10.072445 10.677569 12.066528 12.879083 12.391478 39 H 8.156977 8.223984 9.523730 10.646805 10.603265 40 H 5.906650 6.169449 7.523164 8.521313 8.339691 41 H 2.150448 1.081449 2.148977 3.409428 3.876809 42 H 3.915778 3.409221 2.147432 1.083647 2.170202 43 H 3.415507 3.878814 3.388971 2.170863 1.083973 44 H 2.733595 3.973638 4.902989 4.954769 4.024585 45 H 3.466018 4.491123 5.710678 6.128822 5.424178 46 H 3.342850 3.694960 4.800038 5.512514 5.283555 47 H 4.029728 4.760305 5.691123 6.022623 5.463356 48 H 2.684001 3.213228 3.975157 4.304723 3.920013 31 32 33 34 35 31 C 0.000000 32 H 6.485285 0.000000 33 H 3.046850 4.167450 0.000000 34 H 4.450362 4.856239 4.844851 0.000000 35 H 2.821607 7.141420 4.804801 3.538952 0.000000 36 H 7.849180 8.720349 8.573851 5.297080 5.226370 37 H 9.140666 8.325970 9.276843 5.688359 6.840869 38 H 11.036637 9.020566 10.867837 7.053231 8.964001 39 H 9.442916 7.171158 9.364309 4.998519 8.085022 40 H 7.129426 6.297229 7.466251 2.752821 5.626040 41 H 3.373406 5.184527 4.019735 3.191379 4.534364 42 H 3.394548 7.943248 4.654160 6.953860 6.063766 43 H 2.135922 8.014273 4.051083 6.574116 4.562649 44 H 2.792008 5.177600 2.741575 3.623971 2.605349 45 H 4.101843 4.599772 3.821377 2.525796 3.063363 46 H 4.281991 7.317143 6.163117 2.698002 3.063314 47 H 4.465174 8.551822 6.812276 3.958289 2.528214 48 H 3.114499 7.831894 5.679127 3.790930 2.480861 36 37 38 39 40 36 H 0.000000 37 H 2.319982 0.000000 38 H 4.727796 2.462103 0.000000 39 H 6.311958 4.961159 4.304304 0.000000 40 H 4.766675 4.301735 4.961569 2.477369 0.000000 41 H 8.273423 8.877412 10.160279 7.394945 5.500600 42 H 11.117514 12.272521 13.951795 11.628697 9.545819 43 H 9.708721 11.152045 13.124284 11.556088 9.249433 44 H 6.017047 7.076658 9.016879 8.240228 6.055673 45 H 4.816915 5.495830 7.296233 6.594250 4.524538 46 H 5.846375 6.912896 8.486328 6.391293 4.055087 47 H 5.425541 7.014802 8.910879 7.564567 5.173575 48 H 6.740445 8.146982 9.955368 8.097761 5.712059 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.462429 5.951682 4.498897 0.000000 45 H 4.572054 7.184414 6.067772 1.775078 0.000000 46 H 3.533094 6.475268 6.117803 4.772095 4.395165 47 H 4.927730 6.944602 6.044617 4.952633 4.849676 48 H 3.563774 5.208129 4.622146 4.450468 4.753378 46 47 48 46 H 0.000000 47 H 1.778627 0.000000 48 H 1.773142 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319389 0.0727037 0.0650456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9794023730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9207712245 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000517 -0.000242 0.000369 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157199 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000665 -0.000010889 0.000010156 2 9 -0.000000778 -0.000000277 0.000001952 3 9 -0.000002116 0.000001166 0.000002464 4 8 -0.000002681 0.000000676 0.000022125 5 7 -0.000011167 0.000012547 -0.000004062 6 7 0.000006146 -0.000010976 -0.000007951 7 7 -0.000003278 -0.000001785 -0.000000564 8 7 0.000000755 -0.000011970 -0.000004882 9 7 -0.015868279 0.009272486 -0.014472756 10 6 0.000000592 -0.000000504 0.000000980 11 6 -0.000002678 0.000008265 0.000002991 12 6 0.000002365 0.000001106 -0.000004652 13 6 0.000005687 -0.000008487 0.000002049 14 6 -0.000008419 0.000003490 -0.000008742 15 6 -0.000002962 -0.000001576 -0.000000437 16 6 0.000009592 0.000002889 0.000002161 17 6 -0.000012430 0.000010271 0.000004269 18 6 0.000021401 -0.000007927 0.000002768 19 6 0.015523026 -0.009070879 0.014159711 20 6 -0.000044128 0.000025425 -0.000040628 21 6 0.000029758 -0.000037043 0.000072403 22 6 -0.000235842 0.000098083 0.000091344 23 6 0.000446482 -0.000261652 0.000410324 24 6 0.000043166 0.000016686 -0.000268727 25 6 0.000076313 -0.000022019 0.000025775 26 6 0.000015240 0.000003874 0.000001435 27 6 -0.000001608 -0.000005120 -0.000001132 28 6 0.000003423 -0.000000434 -0.000001614 29 6 0.000000343 0.000001320 0.000000725 30 6 -0.000000353 -0.000001817 -0.000000902 31 6 0.000001436 -0.000000050 -0.000000723 32 1 -0.000000778 0.000000741 0.000000712 33 1 -0.000001244 0.000002283 0.000001699 34 1 -0.000002070 -0.000005371 -0.000010005 35 1 0.000004777 0.000006139 -0.000002266 36 1 -0.000001167 0.000004202 0.000002384 37 1 0.000004141 -0.000006675 0.000006045 38 1 0.000004029 -0.000000750 -0.000010452 39 1 -0.000008636 0.000003363 0.000006600 40 1 0.000006416 -0.000004188 0.000003289 41 1 0.000001239 0.000001454 0.000000086 42 1 -0.000000078 -0.000000850 -0.000000196 43 1 0.000000440 0.000000064 -0.000000028 44 1 -0.000010716 -0.000012385 0.000001258 45 1 0.000013748 0.000007747 0.000004984 46 1 0.000003496 0.000003058 -0.000004478 47 1 0.000003471 -0.000004082 0.000003188 48 1 -0.000005412 0.000000371 0.000001322 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868279 RMS 0.002727931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393126 RMS 0.001451270 Search for a local minimum. Step number 219 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311990 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 0.00001 0.00000 0.00002 0.00002 3.31653 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58096 0.00000 0.00000 0.00000 0.00000 2.58096 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55920 0.00000 0.00000 0.00000 0.00000 2.55920 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50379 R11 2.57879 0.00000 0.00000 0.00000 0.00000 2.57879 R12 2.49801 -0.00000 0.00000 -0.00000 -0.00000 2.49801 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61739 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94979 0.00000 0.00000 0.00000 0.00000 2.94979 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84910 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78243 -0.00003 0.00000 -0.00007 -0.00007 2.78237 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65623 0.00007 0.00000 0.00015 0.00015 2.65638 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86816 0.00000 0.00000 0.00001 0.00001 1.86817 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A5 2.26491 0.00000 0.00000 0.00000 0.00000 2.26491 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96725 -0.00001 0.00000 -0.00001 -0.00001 1.96724 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95475 0.00000 0.00000 0.00000 0.00000 1.95475 A16 1.90929 0.00000 0.00000 0.00000 0.00000 1.90929 A17 1.85680 -0.00000 0.00000 -0.00000 -0.00000 1.85680 A18 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A20 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92500 0.00000 0.00000 0.00000 0.00000 1.92500 A23 1.86772 0.00000 0.00000 0.00000 0.00000 1.86772 A24 1.91652 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A25 1.90699 0.00000 0.00000 0.00000 0.00000 1.90700 A26 1.92870 -0.00000 0.00000 -0.00001 -0.00001 1.92869 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92621 0.00000 0.00000 0.00001 0.00001 1.92622 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91503 -0.00000 0.00000 -0.00001 -0.00001 1.91502 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93017 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98101 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16305 A42 1.93160 -0.00001 0.00000 -0.00002 -0.00002 1.93159 A43 2.11020 0.00000 0.00000 0.00001 0.00001 2.11020 A44 2.24108 0.00000 0.00000 0.00001 0.00001 2.24109 A45 1.98852 0.00001 0.00000 0.00002 0.00002 1.98854 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21065 -0.00001 0.00000 -0.00001 -0.00001 2.21064 A48 2.11822 -0.00002 0.00000 -0.00004 -0.00004 2.11818 A49 2.09343 -0.00002 0.00000 -0.00005 -0.00005 2.09338 A50 2.07153 0.00004 0.00000 0.00009 0.00009 2.07163 A51 2.11031 0.00001 0.00000 0.00003 0.00003 2.11034 A52 2.09626 0.00000 0.00000 0.00000 0.00000 2.09627 A53 2.07642 -0.00002 0.00000 -0.00003 -0.00003 2.07639 A54 2.09354 -0.00004 0.00000 -0.00009 -0.00009 2.09345 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09969 -0.00000 0.00000 -0.00001 -0.00001 2.09968 A59 2.08734 0.00001 0.00000 0.00002 0.00002 2.08737 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09476 A61 2.08864 0.00002 0.00000 0.00004 0.00004 2.08867 A62 2.09970 0.00002 0.00000 0.00005 0.00005 2.09975 A63 2.10873 0.00001 0.00000 0.00003 0.00003 2.10876 A64 2.08064 0.00000 0.00000 0.00000 0.00000 2.08064 A65 2.09380 -0.00001 0.00000 -0.00003 -0.00003 2.09377 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13487 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05064 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14454 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D2 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D3 0.00752 -0.00000 0.00000 -0.00000 -0.00000 0.00752 D4 -3.10960 -0.00000 0.00000 -0.00001 -0.00001 -3.10961 D5 1.16483 0.00001 0.00000 0.00001 0.00001 1.16484 D6 -0.95074 0.00000 0.00000 0.00001 0.00001 -0.95073 D7 -3.04945 0.00001 0.00000 0.00001 0.00001 -3.04944 D8 0.01099 0.00000 0.00000 0.00000 0.00000 0.01099 D9 3.06144 -0.00000 0.00000 -0.00000 -0.00000 3.06143 D10 -0.01336 -0.00000 0.00000 -0.00000 -0.00000 -0.01336 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-1.04638 D48 -0.03481 0.00000 0.00000 0.00001 0.00001 -0.03480 D49 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14021 D50 2.04144 0.00000 0.00000 0.00001 0.00001 2.04145 D51 -1.06397 0.00000 0.00000 0.00000 0.00000 -1.06396 D52 -2.13115 0.00000 0.00000 0.00000 0.00000 -2.13115 D53 1.04662 -0.00000 0.00000 -0.00000 -0.00000 1.04662 D54 0.99824 -0.00000 0.00000 -0.00001 -0.00001 0.99823 D55 3.09718 -0.00000 0.00000 -0.00000 -0.00000 3.09717 D56 -1.08913 -0.00000 0.00000 -0.00000 -0.00000 -1.08913 D57 -1.13586 -0.00001 0.00000 -0.00001 -0.00001 -1.13587 D58 0.96308 -0.00001 0.00000 -0.00001 -0.00001 0.96306 D59 3.05996 -0.00001 0.00000 -0.00001 -0.00001 3.05995 D60 3.07493 -0.00000 0.00000 -0.00001 -0.00001 3.07492 D61 -1.10932 -0.00000 0.00000 -0.00001 -0.00001 -1.10933 D62 0.98756 -0.00000 0.00000 -0.00001 -0.00001 0.98755 D63 2.35469 0.00000 0.00000 0.00001 0.00001 2.35469 D64 -0.79612 0.00000 0.00000 0.00000 0.00000 -0.79611 D65 -1.78738 0.00000 0.00000 0.00001 0.00001 -1.78737 D66 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-0.00000 -3.13895 D85 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D86 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D87 -3.11405 -0.00000 0.00000 -0.00000 -0.00000 -3.11405 D88 0.01747 -0.00000 0.00000 -0.00000 -0.00000 0.01747 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14122 D90 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D91 0.00962 -0.00000 0.00000 -0.00000 -0.00000 0.00962 D92 -3.12909 -0.00000 0.00000 -0.00000 -0.00000 -3.12909 D93 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D94 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D95 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D96 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D97 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13945 -0.00000 0.00000 -0.00000 -0.00000 3.13945 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.10836 -0.00000 0.00000 -0.00000 -0.00000 -3.10836 D102 0.02088 -0.00000 0.00000 -0.00000 -0.00000 0.02088 D103 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02604 0.00000 0.00000 0.00000 0.00000 -0.02604 D106 3.10579 0.00000 0.00000 0.00000 0.00000 3.10579 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D111 0.01288 0.00000 0.00000 0.00000 0.00000 0.01288 D112 -3.12682 -0.00000 0.00000 -0.00000 -0.00000 -3.12682 D113 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D114 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D115 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D116 3.13807 0.00000 0.00000 0.00000 0.00000 3.13807 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D119 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D120 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D121 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D122 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D123 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032672 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.635103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012226 7.923193 6.659614 2 9 0 -2.049969 10.792647 2.835566 3 9 0 2.376106 9.527405 -0.064897 4 8 0 1.080912 8.396649 4.428128 5 7 0 1.117154 11.147374 5.106240 6 7 0 2.113525 10.853109 5.985249 7 7 0 2.783805 12.456816 4.519665 8 7 0 -0.511810 7.354773 6.482258 9 7 0 3.779651 4.328464 12.021238 10 6 0 3.082385 11.666524 5.591359 11 6 0 1.543346 12.096330 4.239126 12 6 0 -0.119925 10.396074 5.122129 13 6 0 -0.069470 9.166185 4.162218 14 6 0 -1.364844 8.292687 4.346386 15 6 0 -1.340189 7.064027 3.417277 16 6 0 -1.495706 7.844074 5.779818 17 6 0 -2.217745 7.247606 8.039885 18 6 0 -0.891008 7.016493 7.770738 19 6 0 3.001445 4.783220 11.311441 20 6 0 0.107931 6.452354 8.693628 21 6 0 -0.129918 6.385593 10.077444 22 6 0 0.811986 5.838239 10.937155 23 6 0 2.026760 5.348407 10.427039 24 6 0 2.278961 5.420159 9.047153 25 6 0 1.328401 5.966335 8.194528 26 6 0 0.044577 9.657028 2.719478 27 6 0 1.171799 9.351188 1.951209 28 6 0 1.279236 9.837737 0.654031 29 6 0 0.299221 10.633315 0.072816 30 6 0 -0.830234 10.946855 0.828404 31 6 0 -0.934532 10.457099 2.122415 32 1 0 4.036706 11.696282 6.098534 33 1 0 0.923484 12.479923 3.441202 34 1 0 0.968998 8.013487 5.317876 35 1 0 -2.228874 8.913888 4.098401 36 1 0 -2.763997 7.040284 8.947949 37 1 0 -1.051100 6.782433 10.491108 38 1 0 0.621074 5.793983 12.003849 39 1 0 3.217288 5.045726 8.652677 40 1 0 1.521516 6.015955 7.129513 41 1 0 1.961658 8.745846 2.374547 42 1 0 0.425160 10.994124 -0.941209 43 1 0 -1.629295 11.562965 0.432289 44 1 0 -0.946835 11.053838 4.849884 45 1 0 -0.260827 10.057215 6.148746 46 1 0 -0.443423 6.472695 3.611933 47 1 0 -2.221493 6.438718 3.583242 48 1 0 -1.329028 7.377692 2.370678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876787 0.000000 3 F 8.765083 5.440925 0.000000 4 O 4.685880 4.251997 4.810760 0.000000 5 N 5.464439 3.913114 5.563265 2.833308 0.000000 6 N 5.942432 5.221000 6.199250 3.086277 1.360884 7 N 7.663361 5.382474 5.455812 4.403768 2.199190 8 N 2.570338 5.242449 7.478344 2.800307 4.350950 9 N 9.370095 12.654908 13.231537 9.027105 10.069937 10 C 7.231734 5.890595 6.088341 4.006380 2.089734 11 C 6.635291 4.072037 5.081091 3.733257 1.354269 12 C 4.104194 3.018396 5.821512 2.433381 1.447435 13 C 4.054853 2.885786 4.896920 1.409352 2.494867 14 C 2.863812 3.000296 5.914276 2.449329 3.858358 15 C 3.747883 3.839893 5.657262 2.942691 5.056170 16 C 1.755031 4.203559 7.210078 2.961649 4.265271 17 C 1.729961 6.299238 9.591061 5.024562 5.910670 18 C 2.560520 6.321270 8.853016 4.119022 5.310032 19 C 8.225762 11.552941 12.341775 8.007828 9.086117 20 C 4.004492 7.603392 9.555748 4.787637 5.994255 21 C 4.727946 8.692153 10.909547 6.117616 6.995900 22 C 6.104833 9.918301 11.709038 6.998944 7.891744 23 C 6.798117 10.192641 11.298974 6.795097 7.922519 24 C 6.321565 9.283699 9.995417 5.624073 7.048516 25 C 5.002629 7.963990 9.055220 4.489258 6.035338 26 C 5.279669 2.385419 3.633948 2.362633 3.011343 27 C 6.458663 3.638637 2.355014 2.656038 3.630908 28 C 7.625560 4.093233 1.347697 4.044735 4.643661 29 C 7.854703 3.629995 2.357001 4.958070 5.125293 30 C 6.921462 2.353770 3.618486 4.807707 4.704509 31 C 5.596755 1.365787 4.075413 3.691041 3.686340 32 H 8.014890 6.964993 6.741625 4.734400 3.132049 33 H 6.827282 3.472048 4.808348 4.203800 2.141389 34 H 4.202209 4.795806 5.765947 0.975187 3.144517 35 H 2.855684 2.270792 6.238213 3.366147 4.147300 36 H 2.465284 7.207725 10.669481 6.087022 6.833027 37 H 4.452829 8.699821 11.432841 6.626529 7.262977 38 H 6.804061 10.778614 12.754341 8.023519 8.745393 39 H 7.145555 9.726761 9.838147 5.799965 7.363280 40 H 4.940969 7.349168 8.051096 3.627577 5.530696 41 H 6.616501 4.527149 2.594897 2.261603 3.733989 42 H 8.889249 4.520053 2.593333 6.000556 6.088840 43 H 7.344387 2.558534 4.520391 5.773865 5.437050 44 H 4.164361 2.311407 6.125930 3.369019 2.081951 45 H 3.519266 3.836541 6.770781 2.741946 2.043060 46 H 4.241586 4.673940 5.549782 2.586769 5.149852 47 H 3.506136 4.420988 6.632257 3.931057 5.969718 48 H 4.639580 3.521050 4.927607 3.328541 5.260951 6 7 8 9 10 6 N 0.000000 7 N 2.273562 0.000000 8 N 4.402017 6.383078 0.000000 9 N 9.043237 11.105647 7.632528 0.000000 10 C 1.324946 1.364638 5.683584 9.781445 0.000000 11 C 2.218028 1.321889 5.633620 11.220610 2.093300 12 C 2.437653 3.611269 3.354554 9.980996 3.476925 13 C 3.306754 4.370034 2.976485 9.999174 4.269464 14 C 4.619598 5.880586 2.483807 10.054066 5.719316 15 C 5.734088 6.877845 3.188237 10.379027 6.743053 16 C 4.703514 6.417132 1.304181 8.896304 5.967039 17 C 5.998424 8.033886 2.312553 7.767968 7.322124 18 C 5.189876 7.326039 1.385065 6.863477 6.493099 19 C 8.124055 10.249861 6.502065 1.147266 8.950183 20 C 5.542957 7.786901 2.467508 5.391236 6.757146 21 C 6.460480 8.731462 3.743062 4.826474 7.637545 22 C 7.166889 9.427503 4.888601 3.501670 8.228072 23 C 7.073809 9.273600 5.102072 2.579608 8.026005 24 C 6.238555 8.382574 4.255563 3.505574 7.183668 25 C 5.420137 7.599286 2.871585 4.830627 6.507311 26 C 4.046778 4.310784 4.446174 11.351965 4.638324 27 C 4.406369 4.340559 5.229782 11.551369 4.718242 28 C 5.490802 4.905755 6.583403 12.877017 5.565340 29 C 6.188447 5.410433 7.244830 13.950961 6.266405 30 C 5.938649 5.382069 6.706006 13.796147 6.205823 31 C 4.936493 4.855071 5.367621 12.560668 5.443519 32 H 2.102950 2.154297 6.299598 9.456704 1.081130 33 H 3.245750 2.150444 6.129866 12.174604 3.153671 34 H 3.133493 4.865576 1.995615 8.149492 4.229170 35 H 5.116366 6.152784 3.325947 10.949878 6.165663 36 H 6.863341 8.928977 3.354234 7.721295 8.176122 37 H 6.847483 9.086432 4.085252 5.630224 8.059007 38 H 8.002857 10.251037 5.848714 3.482049 9.036859 39 H 6.485304 8.496702 4.893730 3.489687 7.295536 40 H 5.005784 7.063240 2.519084 5.645863 6.060624 41 H 4.183394 4.364488 4.992636 10.764618 4.487123 42 H 7.130657 6.125669 8.320496 14.956893 7.084307 43 H 6.734089 6.081206 7.453843 14.693483 6.987607 44 H 3.270344 3.999384 4.066568 10.908650 4.142436 45 H 2.509527 4.204970 2.734486 9.144956 3.752016 46 H 5.599878 6.859204 3.003582 9.651346 6.582196 47 H 6.636932 7.883362 3.488047 10.567245 7.713210 48 H 6.082336 6.879756 4.192071 11.337093 6.944597 11 12 13 14 15 11 C 0.000000 12 C 2.537132 0.000000 13 C 3.345571 1.560962 0.000000 14 C 4.789236 2.564340 1.573185 0.000000 15 C 5.857840 3.936763 2.566853 1.540603 0.000000 16 C 5.448968 2.972883 2.529576 1.507682 2.492842 17 C 7.218151 4.777761 4.830356 3.932120 4.708749 18 C 6.648542 4.362484 4.279897 3.685020 4.376830 19 C 10.277416 8.919342 8.930414 8.938278 9.293529 20 C 7.331949 5.325453 5.284887 4.945139 5.505550 21 C 8.336564 6.374888 6.536455 6.164988 6.803150 22 C 9.195771 7.446935 7.599472 7.362142 7.917259 23 C 9.168339 7.630811 7.630046 7.559504 7.963446 24 C 8.260116 6.776444 6.588659 6.604993 6.891738 25 C 7.298510 5.582102 5.334098 5.241533 5.581078 26 C 3.241270 2.519123 1.528212 2.548475 3.021284 27 C 3.592828 3.579814 2.542349 3.645800 3.700074 28 C 4.245457 4.715219 3.818032 4.797065 4.710667 29 C 4.587636 5.072231 4.360231 5.148889 5.158769 30 C 4.311403 4.386796 3.855368 4.439214 4.694536 31 C 3.647934 3.108954 2.564290 3.133033 3.654335 32 H 3.135966 4.463349 5.197249 6.620515 7.586694 33 H 1.080766 2.873438 3.533650 4.856825 5.869985 34 H 4.261829 2.626935 1.934599 2.543337 3.137849 35 H 4.937346 2.773547 2.175029 1.092674 2.162332 36 H 8.141857 5.734923 5.889241 4.969962 5.711054 37 H 8.605576 6.538457 6.833792 6.335369 7.085334 38 H 10.042962 8.311822 8.563864 8.296030 8.898808 39 H 8.484842 7.226893 6.924246 7.076922 7.228662 40 H 6.732442 5.090123 4.610860 4.610897 4.802969 41 H 3.857121 3.821707 2.738236 3.893471 3.849414 42 H 5.413046 6.117095 5.443435 6.201656 6.128500 43 H 4.984189 5.063046 4.699997 5.107329 5.406864 44 H 2.767819 1.091124 2.192234 2.837640 4.257427 45 H 3.325610 1.090239 2.185599 2.753346 4.193461 46 H 5.997157 4.216425 2.774445 2.168134 1.091674 47 H 6.827355 4.737661 3.522143 2.180238 1.093277 48 H 5.831568 4.259465 2.827509 2.177595 1.092647 16 17 18 19 20 16 C 0.000000 17 C 2.446430 0.000000 18 C 2.239266 1.373348 0.000000 19 C 7.758353 6.634472 5.716229 0.000000 20 C 3.605388 2.543339 1.472365 4.243981 0.000000 21 C 4.739423 3.041995 2.509619 3.727705 1.405694 22 C 5.995577 4.422642 3.783474 2.459042 2.430277 23 C 6.342932 5.226977 4.283903 1.432345 2.811640 24 C 5.549680 4.957269 3.771767 2.460625 2.429770 25 C 4.163208 3.773688 2.491627 3.730145 1.405298 26 C 3.876204 6.263397 5.776069 10.311106 6.779707 27 C 4.903593 7.279152 6.600977 10.574870 7.415880 28 C 6.160251 8.572544 7.957192 11.920341 8.801585 29 C 6.600871 9.015117 8.588134 12.955011 9.583080 30 C 5.881038 8.222840 7.977935 12.750146 9.107274 31 C 4.529836 6.853024 6.613865 11.494477 7.765665 32 H 6.748976 7.916927 6.998505 8.719897 7.047593 33 H 5.728237 7.641489 7.203217 11.202581 8.036460 34 H 2.513335 4.260427 3.235761 7.105511 3.817627 35 H 2.123488 4.279242 4.344657 9.820723 5.712785 36 H 3.505952 1.079794 2.212347 6.627273 2.942500 37 H 4.849846 2.754258 2.735110 4.592703 2.164079 38 H 6.886377 5.087722 4.658342 2.677170 3.413843 39 H 6.188407 5.896047 4.641103 2.680396 3.412973 40 H 3.777211 4.040769 2.689334 4.604166 2.152934 41 H 4.935831 7.197791 6.344071 9.831156 6.973321 42 H 7.667121 10.083719 9.667050 13.976408 10.656378 43 H 6.514911 8.766077 8.664197 13.629550 9.868436 44 H 3.386536 5.126278 4.983439 9.831647 6.087738 45 H 2.561060 3.911501 3.503424 8.069130 4.428028 46 H 2.772670 4.832749 4.218021 8.602549 5.111558 47 H 2.706794 4.529456 4.431606 9.473374 5.616266 48 H 3.444928 5.739917 5.429822 10.267498 6.549870 21 22 23 24 25 21 C 0.000000 22 C 1.387762 0.000000 23 C 2.418519 1.405642 0.000000 24 C 2.792179 2.428769 1.404579 0.000000 25 C 2.418232 2.793761 2.419432 1.388828 0.000000 26 C 8.054341 9.094080 9.049850 7.936183 6.726484 27 C 8.747852 9.654922 9.412381 8.187259 7.103575 28 C 10.134285 11.043413 10.780750 9.537240 8.476395 29 C 10.877494 11.886528 11.752642 10.565751 9.423487 30 C 10.336358 11.444724 11.473397 10.380718 9.150140 31 C 8.972572 10.103655 10.189935 9.145999 7.884058 32 H 7.835554 8.253954 7.941748 7.153582 6.675357 33 H 9.071396 10.015673 10.043787 9.116154 8.073716 34 H 5.148897 6.027658 5.858760 4.727458 3.548961 35 H 6.822525 8.091662 8.418714 7.550951 6.174182 36 H 2.939855 4.264915 5.291645 5.297742 4.297526 37 H 1.084977 2.135778 3.396139 3.876868 3.406218 38 H 2.150587 1.084546 2.158893 3.410335 3.878265 39 H 3.876725 3.410631 2.158086 1.084559 2.150655 40 H 3.399142 3.877262 3.402142 2.146168 1.083519 41 H 8.323467 9.115601 8.740107 7.462208 6.480654 42 H 11.956478 12.954857 12.793604 11.587624 10.466909 43 H 11.049087 12.210019 12.324062 11.279380 10.016116 44 H 7.056008 8.206753 8.514627 7.730535 6.499694 45 H 5.378905 6.471441 6.760897 6.029393 4.842124 46 H 6.473693 7.459052 7.335632 6.169345 4.939224 47 H 6.822915 7.977632 8.128591 7.151634 5.838566 48 H 7.862338 8.963168 8.960149 7.837399 6.555233 26 27 28 29 30 26 C 0.000000 27 C 1.398001 0.000000 28 C 2.413113 1.389584 0.000000 29 C 2.832455 2.435899 1.389670 0.000000 30 C 2.450532 2.795529 2.389647 1.394593 0.000000 31 C 1.398303 2.385159 2.727734 2.398761 1.387517 32 H 5.613704 5.559448 6.379690 7.169935 7.212698 33 H 3.043370 3.474295 3.856946 3.891747 3.500363 34 H 3.210523 3.628363 5.017528 5.901081 5.656611 35 H 2.760845 4.045522 5.002402 5.055001 4.096588 36 H 7.316372 8.353751 9.641710 10.052919 9.215626 37 H 8.358351 9.190738 10.560939 11.188989 10.524212 38 H 10.072488 10.677667 12.066627 12.879141 12.391487 39 H 8.156780 8.223789 9.523537 10.646609 10.603066 40 H 5.906537 6.169353 7.523070 8.521208 8.339573 41 H 2.150449 1.081449 2.148977 3.409428 3.876811 42 H 3.915775 3.409221 2.147432 1.083646 2.170202 43 H 3.415505 3.878815 3.388972 2.170863 1.083973 44 H 2.733607 3.973657 4.903007 4.954784 4.024593 45 H 3.466020 4.491125 5.710679 6.128823 5.424179 46 H 3.342843 3.694952 4.800026 5.512498 5.283537 47 H 4.029725 4.760300 5.691109 6.022602 5.463336 48 H 2.683995 3.213220 3.975141 4.304701 3.919992 31 32 33 34 35 31 C 0.000000 32 H 6.485237 0.000000 33 H 3.046841 4.167452 0.000000 34 H 4.450352 4.856257 4.844897 0.000000 35 H 2.821585 7.141410 4.804777 3.538958 0.000000 36 H 7.849171 8.720496 8.573882 5.297151 5.226363 37 H 9.140666 8.326247 9.276936 5.688463 6.840829 38 H 11.036634 9.020888 10.867942 7.053331 8.963934 39 H 9.442716 7.171122 9.364203 4.998331 8.084849 40 H 7.129303 6.297238 7.466201 2.752715 5.625929 41 H 3.373407 5.184494 4.019813 3.191381 4.534366 42 H 3.394547 7.943190 4.654187 6.953855 6.063740 43 H 2.135922 8.014217 4.051056 6.574107 4.562618 44 H 2.792013 5.177600 2.741569 3.623971 2.605329 45 H 4.101844 4.599767 3.821374 2.525794 3.063383 46 H 4.281977 7.317144 6.163147 2.698002 3.063317 47 H 4.465162 8.551826 6.812285 3.958293 2.528223 48 H 3.114484 7.831873 5.679137 3.790928 2.480856 36 37 38 39 40 36 H 0.000000 37 H 2.319879 0.000000 38 H 4.727630 2.462028 0.000000 39 H 6.311990 4.961363 4.304715 0.000000 40 H 4.766716 4.301879 4.961776 2.477300 0.000000 41 H 8.273474 8.877514 10.160419 7.394756 5.500521 42 H 11.117510 12.272552 13.951859 11.628502 9.545717 43 H 9.708690 11.152023 13.124264 11.555888 9.249310 44 H 6.017045 7.076664 9.016852 8.240059 6.055554 45 H 4.816978 5.495893 7.296241 6.594087 4.524426 46 H 5.846391 6.912904 8.486345 6.391099 4.054992 47 H 5.425520 7.014739 8.910807 7.564386 5.173479 48 H 6.740436 8.146959 9.955350 8.097565 5.711955 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462450 5.951697 4.498901 0.000000 45 H 4.572057 7.184416 6.067772 1.775079 0.000000 46 H 3.533094 6.475250 6.117784 4.772087 4.395172 47 H 4.927732 6.944577 6.044594 4.952623 4.849695 48 H 3.563773 5.208105 4.622124 4.450459 4.753387 46 47 48 46 H 0.000000 47 H 1.778626 0.000000 48 H 1.773141 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320802 0.0727558 0.0650963 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8505790737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7919337111 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000554 0.000232 -0.000353 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120202 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002247 0.000004684 -0.000022328 2 9 0.000001996 0.000001642 -0.000003162 3 9 0.000005396 -0.000000537 -0.000003293 4 8 0.000001908 0.000009983 0.000008817 5 7 -0.000004343 0.000014980 -0.000003590 6 7 0.000004706 -0.000006343 -0.000012454 7 7 0.000004990 0.000002413 -0.000000207 8 7 -0.000007252 -0.000001011 0.000000511 9 7 0.027138180 -0.015854572 0.024749430 10 6 -0.000001984 0.000000223 -0.000001388 11 6 -0.000006080 0.000002407 0.000007412 12 6 -0.000003966 -0.000003082 -0.000002600 13 6 0.000001041 -0.000017343 0.000004365 14 6 -0.000007371 -0.000000469 -0.000005760 15 6 -0.000001275 0.000004098 -0.000003157 16 6 -0.000021905 0.000011814 0.000000570 17 6 0.000026197 -0.000001584 -0.000003219 18 6 -0.000037105 0.000006576 -0.000007078 19 6 -0.026548507 0.015512656 -0.024212226 20 6 0.000076358 -0.000038966 0.000069915 21 6 -0.000062665 0.000037003 -0.000128343 22 6 0.000403199 -0.000164655 -0.000155711 23 6 -0.000764201 0.000446248 -0.000701327 24 6 -0.000074368 -0.000029315 0.000460051 25 6 -0.000116888 0.000069439 -0.000039608 26 6 0.000018199 0.000004263 0.000004472 27 6 -0.000002996 -0.000003056 -0.000002449 28 6 -0.000004790 0.000001583 0.000003274 29 6 0.000001991 0.000000703 0.000000038 30 6 -0.000001264 -0.000001385 -0.000000502 31 6 -0.000001075 0.000000188 0.000001105 32 1 -0.000000452 0.000000801 0.000000658 33 1 -0.000001354 0.000001605 0.000001906 34 1 -0.000010244 -0.000014874 0.000005184 35 1 0.000005367 0.000004624 -0.000002513 36 1 0.000003144 0.000003002 -0.000001649 37 1 -0.000011007 0.000003440 -0.000010685 38 1 -0.000008425 0.000000535 0.000017766 39 1 0.000015236 -0.000004140 -0.000010544 40 1 -0.000011510 0.000003980 -0.000005421 41 1 0.000000346 0.000001060 0.000001625 42 1 -0.000000021 -0.000000735 -0.000000578 43 1 0.000000242 0.000000123 -0.000000201 44 1 -0.000009905 -0.000011905 0.000001735 45 1 0.000012536 0.000004975 0.000002683 46 1 0.000003441 0.000002795 -0.000003468 47 1 0.000003836 -0.000002575 0.000004956 48 1 -0.000005109 -0.000001299 -0.000003014 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138180 RMS 0.004665066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004857 RMS 0.002481828 Search for a local minimum. Step number 220 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312013 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 -0.00002 0.00000 -0.00002 -0.00002 3.31651 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58096 -0.00000 0.00000 -0.00000 -0.00000 2.58096 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55920 -0.00000 0.00000 -0.00000 -0.00000 2.55920 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50379 0.00000 0.00000 0.00000 0.00000 2.50379 R11 2.57879 -0.00000 0.00000 -0.00000 -0.00000 2.57879 R12 2.49801 0.00000 0.00000 0.00000 0.00000 2.49801 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61739 0.00000 0.00000 0.00000 0.00000 2.61740 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94979 -0.00000 0.00000 -0.00000 -0.00000 2.94979 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84910 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78237 0.00005 0.00000 0.00007 0.00007 2.78243 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70783 R33 2.65638 -0.00012 0.00000 -0.00014 -0.00014 2.65623 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86817 -0.00001 0.00000 -0.00001 -0.00001 1.86816 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10182 0.00000 0.00000 0.00001 0.00001 2.10183 A5 2.26491 -0.00000 0.00000 -0.00000 -0.00000 2.26491 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96724 0.00001 0.00000 0.00002 0.00002 1.96725 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95475 0.00000 0.00000 0.00000 0.00000 1.95475 A16 1.90929 -0.00000 0.00000 -0.00000 -0.00000 1.90929 A17 1.85680 0.00000 0.00000 0.00000 0.00000 1.85681 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A19 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A20 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A23 1.86772 0.00000 0.00000 0.00000 0.00000 1.86772 A24 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A25 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90699 A26 1.92869 0.00000 0.00000 0.00000 0.00000 1.92870 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92622 -0.00001 0.00000 -0.00001 -0.00001 1.92621 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91502 0.00000 0.00000 0.00001 0.00001 1.91503 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98101 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16305 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93159 0.00001 0.00000 0.00002 0.00002 1.93160 A43 2.11020 -0.00001 0.00000 -0.00001 -0.00001 2.11019 A44 2.24109 -0.00001 0.00000 -0.00001 -0.00001 2.24108 A45 1.98854 -0.00002 0.00000 -0.00002 -0.00002 1.98852 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21064 0.00001 0.00000 0.00001 0.00001 2.21065 A48 2.11818 0.00003 0.00000 0.00004 0.00004 2.11822 A49 2.09338 0.00004 0.00000 0.00005 0.00005 2.09343 A50 2.07163 -0.00007 0.00000 -0.00009 -0.00009 2.07153 A51 2.11034 -0.00002 0.00000 -0.00003 -0.00003 2.11031 A52 2.09627 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A53 2.07639 0.00003 0.00000 0.00003 0.00003 2.07642 A54 2.09345 0.00007 0.00000 0.00009 0.00009 2.09354 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09968 0.00001 0.00000 0.00001 0.00001 2.09969 A59 2.08737 -0.00002 0.00000 -0.00002 -0.00002 2.08734 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08864 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10876 -0.00002 0.00000 -0.00003 -0.00003 2.10873 A64 2.08064 -0.00000 0.00000 -0.00000 -0.00000 2.08064 A65 2.09377 0.00002 0.00000 0.00003 0.00003 2.09380 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A82 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05063 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13964 0.00000 0.00000 0.00001 0.00001 3.13965 A85 3.14454 -0.00001 0.00000 -0.00001 -0.00001 3.14454 D1 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D2 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D3 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D4 -3.10961 -0.00000 0.00000 -0.00000 -0.00000 -3.10961 D5 1.16484 0.00001 0.00000 0.00001 0.00001 1.16485 D6 -0.95073 0.00001 0.00000 0.00001 0.00001 -0.95072 D7 -3.04944 0.00001 0.00000 0.00001 0.00001 -3.04943 D8 0.01099 0.00000 0.00000 0.00000 0.00000 0.01099 D9 3.06143 -0.00000 0.00000 -0.00000 -0.00000 3.06143 D10 -0.01336 -0.00000 0.00000 -0.00000 -0.00000 -0.01336 D11 3.12860 0.00000 0.00000 0.00000 0.00000 3.12860 D12 -3.05267 0.00000 0.00000 0.00000 0.00000 -3.05266 D13 0.08930 0.00000 0.00000 0.00000 0.00000 0.08930 D14 -1.58764 0.00001 0.00000 0.00001 0.00001 -1.58763 D15 2.55682 0.00001 0.00000 0.00001 0.00001 2.55683 D16 0.50580 0.00001 0.00000 0.00001 0.00001 0.50582 D17 1.44213 0.00001 0.00000 0.00001 0.00001 1.44214 D18 -0.69660 0.00001 0.00000 0.00001 0.00001 -0.69659 D19 -2.74761 0.00001 0.00000 0.00001 0.00001 -2.74760 D20 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D21 3.12870 -0.00000 0.00000 -0.00000 -0.00000 3.12870 D22 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D23 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D24 0.00916 0.00000 0.00000 0.00000 0.00000 0.00916 D25 -3.13282 -0.00000 0.00000 -0.00000 -0.00000 -3.13282 D26 -0.00682 0.00000 0.00000 0.00000 0.00000 -0.00682 D27 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13994 D28 0.01296 -0.00000 0.00000 -0.00000 -0.00000 0.01296 D29 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 D30 0.90320 0.00002 0.00000 0.00002 0.00002 0.90322 D31 3.02385 0.00001 0.00000 0.00002 0.00002 3.02386 D32 -1.14135 0.00002 0.00000 0.00002 0.00002 -1.14133 D33 3.03346 0.00001 0.00000 0.00002 0.00002 3.03348 D34 -1.12907 0.00001 0.00000 0.00001 0.00001 -1.12906 D35 0.98891 0.00001 0.00000 0.00002 0.00002 0.98893 D36 -1.15532 0.00001 0.00000 0.00002 0.00002 -1.15530 D37 0.96533 0.00001 0.00000 0.00001 0.00001 0.96535 D38 3.08332 0.00001 0.00000 0.00002 0.00002 3.08334 D39 -1.01850 -0.00000 0.00000 -0.00000 -0.00000 -1.01850 D40 1.10910 -0.00000 0.00000 -0.00000 -0.00000 1.10910 D41 -3.10801 -0.00000 0.00000 -0.00000 -0.00000 -3.10801 D42 -3.13514 -0.00000 0.00000 -0.00000 -0.00000 -3.13514 D43 -1.00755 -0.00000 0.00000 -0.00000 -0.00000 -1.00755 D44 1.05853 -0.00000 0.00000 -0.00000 -0.00000 1.05853 D45 1.04313 -0.00000 0.00000 -0.00000 -0.00000 1.04313 D46 -3.11246 -0.00000 0.00000 -0.00000 -0.00000 -3.11246 D47 -1.04638 -0.00000 0.00000 -0.00000 -0.00000 -1.04638 D48 -0.03480 0.00000 0.00000 0.00000 0.00000 -0.03480 D49 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D50 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 D51 -1.06396 0.00000 0.00000 0.00000 0.00000 -1.06396 D52 -2.13115 0.00000 0.00000 0.00000 0.00000 -2.13115 D53 1.04662 0.00000 0.00000 0.00000 0.00000 1.04662 D54 0.99823 -0.00001 0.00000 -0.00001 -0.00001 0.99823 D55 3.09717 -0.00001 0.00000 -0.00001 -0.00001 3.09716 D56 -1.08913 -0.00001 0.00000 -0.00001 -0.00001 -1.08914 D57 -1.13587 -0.00000 0.00000 -0.00000 -0.00000 -1.13587 D58 0.96306 -0.00000 0.00000 -0.00000 -0.00000 0.96306 D59 3.05995 -0.00000 0.00000 -0.00000 -0.00000 3.05995 D60 3.07492 -0.00000 0.00000 -0.00000 -0.00000 3.07491 D61 -1.10933 -0.00000 0.00000 -0.00001 -0.00001 -1.10933 D62 0.98755 -0.00000 0.00000 -0.00001 -0.00001 0.98755 D63 2.35469 0.00000 0.00000 0.00001 0.00001 2.35470 D64 -0.79611 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00899 D84 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D85 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D86 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D87 -3.11405 -0.00000 0.00000 -0.00000 -0.00000 -3.11405 D88 0.01747 -0.00000 0.00000 -0.00000 -0.00000 0.01747 D89 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D91 0.00962 -0.00000 0.00000 -0.00000 -0.00000 0.00962 D92 -3.12909 -0.00000 0.00000 -0.00000 -0.00000 -3.12909 D93 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D94 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D95 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D96 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D97 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.10836 -0.00000 0.00000 -0.00000 -0.00000 -3.10837 D102 0.02088 -0.00000 0.00000 -0.00000 -0.00000 0.02087 D103 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02604 0.00000 0.00000 0.00000 0.00000 -0.02604 D106 3.10579 0.00000 0.00000 0.00000 0.00000 3.10580 D107 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D108 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D111 0.01288 0.00000 0.00000 0.00000 0.00000 0.01288 D112 -3.12682 -0.00000 0.00000 -0.00000 -0.00000 -3.12682 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D115 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D116 3.13807 0.00000 0.00000 0.00000 0.00000 3.13808 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D119 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D120 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D121 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D122 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032641 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.383732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012774 7.923645 6.659004 2 9 0 -2.050031 10.793045 2.834981 3 9 0 2.376212 9.527450 -0.065076 4 8 0 1.080541 8.396815 4.427837 5 7 0 1.116913 11.147558 5.105925 6 7 0 2.113214 10.853235 5.984991 7 7 0 2.783676 12.456911 4.519456 8 7 0 -0.512386 7.355073 6.481831 9 7 0 3.796924 4.317819 12.037845 10 6 0 3.082144 11.666598 5.591163 11 6 0 1.543212 12.096493 4.238842 12 6 0 -0.120213 10.396326 5.121729 13 6 0 -0.069763 9.166432 4.161827 14 6 0 -1.365209 8.293025 4.345892 15 6 0 -1.340564 7.064362 3.416787 16 6 0 -1.496209 7.844432 5.779316 17 6 0 -2.218409 7.248008 8.039335 18 6 0 -0.891676 7.016813 7.770291 19 6 0 3.000835 4.783098 11.311630 20 6 0 0.107195 6.452607 8.693271 21 6 0 -0.130686 6.385827 10.077002 22 6 0 0.811248 5.838374 10.936747 23 6 0 2.025847 5.348561 10.426810 24 6 0 2.278095 5.420302 9.047162 25 6 0 1.327632 5.966541 8.194343 26 6 0 0.044441 9.657265 2.719095 27 6 0 1.171709 9.351337 1.950926 28 6 0 1.279298 9.837870 0.653754 29 6 0 0.299395 10.633516 0.072446 30 6 0 -0.830104 10.947145 0.827932 31 6 0 -0.934555 10.457406 2.121938 32 1 0 4.036436 11.696299 6.098397 33 1 0 0.923418 12.480124 3.440884 34 1 0 0.968512 8.013655 5.317580 35 1 0 -2.229178 8.914282 4.097835 36 1 0 -2.764732 7.040723 8.947363 37 1 0 -1.051869 6.782697 10.490646 38 1 0 0.620280 5.794109 12.003442 39 1 0 3.216452 5.045815 8.652773 40 1 0 1.520869 6.016135 7.129346 41 1 0 1.961484 8.745939 2.374339 42 1 0 0.425451 10.994308 -0.941570 43 1 0 -1.629084 11.563312 0.431741 44 1 0 -0.947065 11.054139 4.849423 45 1 0 -0.261211 10.057477 6.148335 46 1 0 -0.443852 6.472973 3.611513 47 1 0 -2.221922 6.439112 3.582691 48 1 0 -1.329305 7.378020 2.370186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876832 0.000000 3 F 8.765080 5.440927 0.000000 4 O 4.685854 4.252010 4.810756 0.000000 5 N 5.464429 3.913106 5.563258 2.833322 0.000000 6 N 5.942437 5.220996 6.199208 3.086283 1.360882 7 N 7.663355 5.382437 5.455796 4.403799 2.199193 8 N 2.570332 5.242472 7.478316 2.800273 4.350939 9 N 9.397122 12.681016 13.252901 9.051473 10.093528 10 C 7.231736 5.890573 6.088295 4.006398 2.089735 11 C 6.635274 4.072002 5.081101 3.733284 1.354268 12 C 4.104178 3.018410 5.821515 2.433381 1.447439 13 C 4.054840 2.885802 4.896921 1.409351 2.494871 14 C 2.863809 3.000322 5.914277 2.449323 3.858360 15 C 3.747883 3.839911 5.657261 2.942686 5.056171 16 C 1.755020 4.203588 7.210070 2.961631 4.265267 17 C 1.729975 6.299281 9.591032 5.024514 5.910648 18 C 2.560539 6.321314 8.852987 4.118986 5.310022 19 C 8.226388 11.553541 12.342143 8.008314 9.086599 20 C 4.004548 7.603459 9.555717 4.787616 5.994259 21 C 4.728004 8.692199 10.909449 6.117533 6.995869 22 C 6.104963 9.918381 11.708907 6.998860 7.891726 23 C 6.798170 10.192696 11.298918 6.795081 7.922521 24 C 6.321655 9.283870 9.995558 5.624227 7.048628 25 C 5.002664 7.964076 9.055252 4.489304 6.035368 26 C 5.279668 2.385422 3.633953 2.362634 3.011333 27 C 6.458653 3.638637 2.355018 2.656033 3.630899 28 C 7.625560 4.093231 1.347701 4.044731 4.643649 29 C 7.854719 3.629993 2.357003 4.958069 5.125279 30 C 6.921489 2.353766 3.618488 4.807709 4.704494 31 C 5.596777 1.365786 4.075417 3.691046 3.686328 32 H 8.014897 6.964972 6.741562 4.734415 3.132050 33 H 6.827255 3.471996 4.808394 4.203830 2.141387 34 H 4.202161 4.795822 5.765951 0.975194 3.144545 35 H 2.855691 2.270825 6.238223 3.366142 4.147299 36 H 2.465291 7.207769 10.669450 6.086971 6.833001 37 H 4.452908 8.699909 11.432789 6.626476 7.262977 38 H 6.804191 10.778711 12.754225 8.023447 8.745387 39 H 7.145647 9.726932 9.838290 5.800121 7.363386 40 H 4.941026 7.349270 8.051128 3.627627 5.530724 41 H 6.616477 4.527150 2.594901 2.261593 3.733984 42 H 8.889268 4.520050 2.593334 6.000554 6.088826 43 H 7.344425 2.558528 4.520393 5.773868 5.437035 44 H 4.164341 2.311424 6.125949 3.369019 2.081952 45 H 3.519250 3.836568 6.770776 2.741936 2.043066 46 H 4.241581 4.673953 5.549766 2.586759 5.149854 47 H 3.506135 4.421012 6.632260 3.931047 5.969717 48 H 4.639583 3.521062 4.927617 3.328547 5.260957 6 7 8 9 10 6 N 0.000000 7 N 2.273563 0.000000 8 N 4.402018 6.383078 0.000000 9 N 9.065517 11.126440 7.659267 0.000000 10 C 1.324947 1.364637 5.683588 9.801794 0.000000 11 C 2.218024 1.321891 5.633608 11.243285 2.093298 12 C 2.437660 3.611276 3.354533 10.006242 3.476931 13 C 3.306754 4.370042 2.976466 10.024569 4.269467 14 C 4.619605 5.880588 2.483807 10.080478 5.719322 15 C 5.734092 6.877850 3.188242 10.404803 6.743058 16 C 4.703523 6.417135 1.304188 8.923197 5.967048 17 C 5.998413 8.033871 2.312531 7.794763 7.322113 18 C 5.189875 7.326036 1.385067 6.890541 6.493099 19 C 8.124501 10.250278 6.502672 1.173725 8.950582 20 C 5.542961 7.786908 2.467548 5.418265 6.757151 21 C 6.460447 8.731431 3.743045 4.852595 7.637510 22 C 7.166856 9.427466 4.888625 3.526864 8.228026 23 C 7.073813 9.273606 5.102115 2.606641 8.026010 24 C 6.238657 8.382696 4.255708 3.530793 7.183775 25 C 5.420162 7.599326 2.871652 4.856768 6.507342 26 C 4.046757 4.310769 4.446159 11.376727 4.638301 27 C 4.406337 4.340550 5.229755 11.574714 4.718212 28 C 5.490762 4.905729 6.583379 12.899881 5.565295 29 C 6.188408 5.410390 7.244818 13.974674 6.266354 30 C 5.938619 5.382021 6.706005 13.820981 6.205777 31 C 4.936472 4.855034 5.367622 12.585970 5.443486 32 H 2.102950 2.154296 6.299607 9.475040 1.081130 33 H 3.245746 2.150446 6.129848 12.197869 3.153668 34 H 3.133527 4.865629 1.995562 8.174416 4.229217 35 H 5.116372 6.152779 3.325950 10.976573 6.165664 36 H 6.863327 8.928957 3.354210 7.747298 8.176109 37 H 6.847478 9.086430 4.085248 5.655108 8.058999 38 H 8.002835 10.251012 5.848738 3.503096 9.036825 39 H 6.485393 8.496820 4.893863 3.510789 7.295633 40 H 5.005792 7.063271 2.519158 5.670808 6.060636 41 H 4.183363 4.364498 4.992597 10.787049 4.487102 42 H 7.130616 6.125621 8.320483 14.980239 7.084249 43 H 6.734062 6.081150 7.453849 14.718709 6.987558 44 H 3.270349 3.999384 4.066545 10.934206 4.142440 45 H 2.509543 4.204981 2.734464 9.170521 3.752030 46 H 5.599882 6.859213 3.003585 9.676360 6.582203 47 H 6.636937 7.883365 3.488052 10.593207 7.713215 48 H 6.082341 6.879761 4.192077 11.362512 6.944601 11 12 13 14 15 11 C 0.000000 12 C 2.537132 0.000000 13 C 3.345576 1.560961 0.000000 14 C 4.789232 2.564335 1.573181 0.000000 15 C 5.857840 3.936759 2.566850 1.540602 0.000000 16 C 5.448960 2.972869 2.529566 1.507681 2.492846 17 C 7.218127 4.777736 4.830331 3.932116 4.708746 18 C 6.648531 4.362470 4.279885 3.685033 4.376844 19 C 10.277877 8.919874 8.930951 8.938873 9.294109 20 C 7.331953 5.325462 5.284897 4.945181 5.505591 21 C 8.336532 6.374868 6.536419 6.164988 6.803137 22 C 9.195746 7.446944 7.599453 7.362177 7.917268 23 C 9.168341 7.630818 7.630054 7.559544 7.963486 24 C 8.260238 6.776557 6.588811 6.605161 6.891934 25 C 7.298546 5.582133 5.334154 5.241612 5.581176 26 C 3.241262 2.519122 1.528213 2.548477 3.021285 27 C 3.592834 3.579812 2.542346 3.645797 3.700070 28 C 4.245455 4.715221 3.818032 4.797066 4.710666 29 C 4.587618 5.072237 4.360235 5.148897 5.158773 30 C 4.311373 4.386803 3.855375 4.439227 4.694544 31 C 3.647906 3.108960 2.564298 3.133046 3.654343 32 H 3.135964 4.463356 5.197250 6.620523 7.586699 33 H 1.080765 2.873434 3.533656 4.856815 5.869981 34 H 4.261868 2.626937 1.934599 2.543321 3.137835 35 H 4.937335 2.773544 2.175028 1.092673 2.162329 36 H 8.141828 5.734895 5.889215 4.969956 5.711049 37 H 8.605575 6.538468 6.833789 6.335399 7.085348 38 H 10.042951 8.311841 8.563857 8.296073 8.898826 39 H 8.484962 7.227003 6.924398 7.077091 7.228864 40 H 6.732479 5.090162 4.610927 4.610998 4.803091 41 H 3.857141 3.821700 2.738228 3.893461 3.849405 42 H 5.413027 6.117101 5.443439 6.201664 6.128504 43 H 4.984151 5.063056 4.700006 5.107345 5.406874 44 H 2.767813 1.091124 2.192233 2.837629 4.257418 45 H 3.325612 1.090238 2.185596 2.753345 4.193459 46 H 5.997161 4.216420 2.774438 2.168133 1.091675 47 H 6.827351 4.737653 3.522138 2.180235 1.093276 48 H 5.831571 4.259468 2.827515 2.177599 1.092649 16 17 18 19 20 16 C 0.000000 17 C 2.446422 0.000000 18 C 2.239285 1.373338 0.000000 19 C 7.758973 6.635074 5.716835 0.000000 20 C 3.605442 2.543370 1.472400 4.244552 0.000000 21 C 4.739439 3.042044 2.509614 3.728199 1.405617 22 C 5.995641 4.422768 3.783531 2.459357 2.430258 23 C 6.342984 5.227011 4.283934 1.432919 2.811637 24 C 5.549828 4.957295 3.771829 2.460934 2.429753 25 C 4.163281 3.773671 2.491630 3.730634 1.405224 26 C 3.876200 6.263383 5.776062 10.311617 6.779716 27 C 4.903582 7.279122 6.600952 10.575315 7.415863 28 C 6.160245 8.572523 7.957172 11.920769 8.801571 29 C 6.600875 9.015116 8.588132 12.955478 9.583086 30 C 5.881049 8.222855 7.977948 12.750667 9.107302 31 C 4.529846 6.853037 6.613881 11.495021 7.765698 32 H 6.748989 7.916920 6.998508 8.720242 7.047596 33 H 5.728220 7.641458 7.203201 11.203059 8.036464 34 H 2.513302 4.260356 3.235705 7.106017 3.817594 35 H 2.123488 4.279253 4.344679 9.821332 5.712837 36 H 3.505940 1.079791 2.212331 6.627851 2.942518 37 H 4.849881 2.754315 2.735105 4.593128 2.164011 38 H 6.886443 5.087841 4.658388 2.677273 3.413812 39 H 6.188552 5.896073 4.641155 2.680491 3.412943 40 H 3.777302 4.040766 2.689338 4.604582 2.152868 41 H 4.935810 7.197741 6.344028 9.831558 6.973281 42 H 7.667125 10.083720 9.667048 13.976861 10.656382 43 H 6.514927 8.766107 8.664222 13.630093 9.868477 44 H 3.386515 5.126255 4.983427 9.832192 6.087752 45 H 2.561047 3.911473 3.503408 8.069674 4.428036 46 H 2.772675 4.832736 4.218026 8.603101 5.111587 47 H 2.706796 4.529459 4.431624 9.473969 5.616315 48 H 3.444933 5.739918 5.429837 10.268065 6.549910 21 22 23 24 25 21 C 0.000000 22 C 1.387841 0.000000 23 C 2.418454 1.405420 0.000000 24 C 2.791959 2.428365 1.404352 0.000000 25 C 2.418036 2.793539 2.419362 1.388905 0.000000 26 C 8.054302 9.094049 9.049849 7.936341 6.726542 27 C 8.747776 9.654833 9.412352 8.187410 7.103619 28 C 10.134212 11.043322 10.780716 9.537389 8.476438 29 C 10.877452 11.886479 11.752626 10.565906 9.423541 30 C 10.336349 11.444724 11.473407 10.380879 9.150205 31 C 8.972570 10.103669 10.189955 9.146161 7.884127 32 H 7.835517 8.253893 7.941751 7.153679 6.675383 33 H 9.071365 10.015657 10.043789 9.116282 8.073756 34 H 5.148801 6.027571 5.858746 4.727607 3.549001 35 H 6.822550 8.091731 8.418760 7.551109 6.174257 36 H 2.939928 4.265082 5.291675 5.297720 4.297482 37 H 1.084982 2.135873 3.396050 3.876651 3.406045 38 H 2.150640 1.084559 2.158680 3.409938 3.878056 39 H 3.876517 3.410233 2.157869 1.084571 2.150705 40 H 3.398967 3.877042 3.402047 2.146259 1.083521 41 H 8.323359 9.115470 8.740057 7.462350 6.480683 42 H 11.956434 12.954802 12.793583 11.587778 10.466961 43 H 11.049099 12.210048 12.324084 11.279543 10.016187 44 H 7.056005 8.206789 8.514639 7.730640 6.499722 45 H 5.378891 6.471466 6.760907 6.029483 4.842141 46 H 6.473655 7.459023 7.335665 6.169553 4.939327 47 H 6.822916 7.977665 8.128641 7.151823 5.838663 48 H 7.862324 8.963171 8.960186 7.837602 6.555333 26 27 28 29 30 26 C 0.000000 27 C 1.398001 0.000000 28 C 2.413114 1.389584 0.000000 29 C 2.832457 2.435898 1.389669 0.000000 30 C 2.450534 2.795527 2.389646 1.394593 0.000000 31 C 1.398305 2.385158 2.727734 2.398762 1.387518 32 H 5.613677 5.559409 6.379632 7.169872 7.212645 33 H 3.043372 3.474324 3.856974 3.891753 3.500340 34 H 3.210528 3.628366 5.017531 5.901086 5.656618 35 H 2.760850 4.045524 5.002411 5.055017 4.096609 36 H 7.316356 8.353719 9.641688 10.052919 9.215643 37 H 8.358351 9.190702 10.560911 11.188994 10.524250 38 H 10.072471 10.677594 12.066554 12.879110 12.391506 39 H 8.156940 8.223944 9.523689 10.646766 10.603228 40 H 5.906605 6.169402 7.523118 8.521270 8.339650 41 H 2.150447 1.081449 2.148978 3.409428 3.876809 42 H 3.915778 3.409221 2.147432 1.083647 2.170202 43 H 3.415507 3.878814 3.388971 2.170863 1.083973 44 H 2.733613 3.973665 4.903023 4.954805 4.024614 45 H 3.466019 4.491117 5.710676 6.128827 5.424190 46 H 3.342837 3.694938 4.800012 5.512488 5.283534 47 H 4.029728 4.760298 5.691113 6.022614 5.463352 48 H 2.684004 3.213228 3.975149 4.304710 3.920001 31 32 33 34 35 31 C 0.000000 32 H 6.485202 0.000000 33 H 3.046814 4.167450 0.000000 34 H 4.450361 4.856305 4.844932 0.000000 35 H 2.821604 7.141414 4.804756 3.538945 0.000000 36 H 7.849184 8.720487 8.573847 5.297077 5.226371 37 H 9.140707 8.326234 9.276938 5.688392 6.840887 38 H 11.036665 9.020838 10.867939 7.053254 8.964012 39 H 9.442880 7.171203 9.364334 4.998482 8.085010 40 H 7.129385 6.297237 7.466248 2.752759 5.626026 41 H 3.373406 5.184463 4.019856 3.191379 4.534361 42 H 3.394548 7.943119 4.654194 6.953860 6.063759 43 H 2.135922 8.014162 4.051018 6.574115 4.562643 44 H 2.792028 5.177604 2.741555 3.623968 2.605319 45 H 4.101855 4.599783 3.821369 2.525783 3.063387 46 H 4.281977 7.317152 6.163149 2.697988 3.063314 47 H 4.465176 8.551833 6.812276 3.958269 2.528219 48 H 3.114494 7.831876 5.679140 3.790927 2.480856 36 37 38 39 40 36 H 0.000000 37 H 2.319957 0.000000 38 H 4.727788 2.462101 0.000000 39 H 6.311973 4.961158 4.304304 0.000000 40 H 4.766691 4.301736 4.961569 2.477368 0.000000 41 H 8.273422 8.877445 10.160302 7.394903 5.500551 42 H 11.117513 12.272558 13.951823 11.628657 9.545776 43 H 9.708723 11.152085 13.124313 11.556052 9.249394 44 H 6.017020 7.076694 9.016900 8.240164 6.055595 45 H 4.816947 5.495906 7.296273 6.594172 4.524449 46 H 5.846376 6.912892 8.486324 6.391314 4.055117 47 H 5.425521 7.014764 8.910847 7.564583 5.173602 48 H 6.740435 8.146977 9.955364 8.097777 5.712078 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.462452 5.951720 4.498924 0.000000 45 H 4.572040 7.184421 6.067789 1.775079 0.000000 46 H 3.533074 6.475239 6.117784 4.772078 4.395167 47 H 4.927722 6.944590 6.044614 4.952610 4.849689 48 H 3.563778 5.208113 4.622132 4.450458 4.753391 46 47 48 46 H 0.000000 47 H 1.778627 0.000000 48 H 1.773142 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319387 0.0727034 0.0650454 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9784290115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9197978215 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000517 -0.000242 0.000369 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157200 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000645 -0.000010795 0.000010186 2 9 -0.000000787 -0.000000297 0.000001943 3 9 -0.000002122 0.000001156 0.000002460 4 8 -0.000002814 0.000000375 0.000021817 5 7 -0.000010842 0.000012006 -0.000004352 6 7 0.000006037 -0.000010806 -0.000007775 7 7 -0.000003293 -0.000001754 -0.000000530 8 7 0.000000768 -0.000011925 -0.000004862 9 7 -0.015868251 0.009272548 -0.014472737 10 6 0.000000581 -0.000000472 0.000001001 11 6 -0.000002737 0.000008374 0.000003088 12 6 0.000002258 0.000001266 -0.000004452 13 6 0.000005697 -0.000008200 0.000002087 14 6 -0.000008307 0.000003491 -0.000008707 15 6 -0.000002920 -0.000001579 -0.000000430 16 6 0.000009585 0.000002720 0.000002106 17 6 -0.000012413 0.000010366 0.000004309 18 6 0.000021389 -0.000007957 0.000002753 19 6 0.015522993 -0.009070952 0.014159690 20 6 -0.000044132 0.000025422 -0.000040622 21 6 0.000029784 -0.000036982 0.000072415 22 6 -0.000235846 0.000098067 0.000091341 23 6 0.000446489 -0.000261634 0.000410327 24 6 0.000043181 0.000016721 -0.000268724 25 6 0.000076262 -0.000022141 0.000025760 26 6 0.000015010 0.000003694 0.000001358 27 6 -0.000001522 -0.000004958 -0.000001069 28 6 0.000003435 -0.000000414 -0.000001607 29 6 0.000000302 0.000001245 0.000000693 30 6 -0.000000314 -0.000001747 -0.000000872 31 6 0.000001413 -0.000000083 -0.000000737 32 1 -0.000000774 0.000000733 0.000000705 33 1 -0.000001204 0.000002199 0.000001628 34 1 -0.000001902 -0.000005078 -0.000009862 35 1 0.000004716 0.000006069 -0.000002230 36 1 -0.000001192 0.000004080 0.000002342 37 1 0.000004160 -0.000006632 0.000006046 38 1 0.000004028 -0.000000753 -0.000010452 39 1 -0.000008637 0.000003361 0.000006600 40 1 0.000006424 -0.000004163 0.000003290 41 1 0.000001214 0.000001409 0.000000067 42 1 -0.000000046 -0.000000793 -0.000000172 43 1 0.000000431 0.000000048 -0.000000034 44 1 -0.000010605 -0.000012249 0.000001251 45 1 0.000013596 0.000007664 0.000004935 46 1 0.000003476 0.000003039 -0.000004450 47 1 0.000003450 -0.000004060 0.000003158 48 1 -0.000005374 0.000000372 0.000001323 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868251 RMS 0.002727930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393119 RMS 0.001451269 Search for a local minimum. Step number 221 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311989 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 0.00001 0.00000 0.00002 0.00002 3.31653 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58096 0.00000 0.00000 0.00000 0.00000 2.58096 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55920 0.00000 0.00000 0.00000 0.00000 2.55920 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50379 R11 2.57879 0.00000 0.00000 0.00000 0.00000 2.57879 R12 2.49801 -0.00000 0.00000 -0.00000 -0.00000 2.49801 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61739 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94979 0.00000 0.00000 0.00000 0.00000 2.94979 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84910 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78243 -0.00003 0.00000 -0.00007 -0.00007 2.78237 R32 2.70783 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65623 0.00007 0.00000 0.00015 0.00015 2.65638 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86816 0.00000 0.00000 0.00001 0.00001 1.86817 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A5 2.26491 0.00000 0.00000 0.00000 0.00000 2.26491 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96725 -0.00001 0.00000 -0.00001 -0.00001 1.96724 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95475 0.00000 0.00000 0.00000 0.00000 1.95476 A16 1.90929 0.00000 0.00000 0.00000 0.00000 1.90929 A17 1.85681 -0.00000 0.00000 -0.00000 -0.00000 1.85680 A18 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A20 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92500 0.00000 0.00000 0.00000 0.00000 1.92500 A23 1.86772 0.00000 0.00000 0.00000 0.00000 1.86773 A24 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A25 1.90699 0.00000 0.00000 0.00000 0.00000 1.90700 A26 1.92870 -0.00000 0.00000 -0.00001 -0.00001 1.92869 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92621 0.00000 0.00000 0.00001 0.00001 1.92622 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91503 -0.00000 0.00000 -0.00001 -0.00001 1.91502 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16305 A42 1.93160 -0.00001 0.00000 -0.00002 -0.00002 1.93159 A43 2.11019 0.00000 0.00000 0.00001 0.00001 2.11020 A44 2.24108 0.00000 0.00000 0.00001 0.00001 2.24109 A45 1.98852 0.00001 0.00000 0.00002 0.00002 1.98854 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21065 -0.00001 0.00000 -0.00001 -0.00001 2.21064 A48 2.11822 -0.00002 0.00000 -0.00004 -0.00004 2.11818 A49 2.09343 -0.00002 0.00000 -0.00005 -0.00005 2.09338 A50 2.07153 0.00004 0.00000 0.00009 0.00009 2.07162 A51 2.11031 0.00001 0.00000 0.00003 0.00003 2.11034 A52 2.09626 0.00000 0.00000 0.00000 0.00000 2.09627 A53 2.07642 -0.00002 0.00000 -0.00003 -0.00003 2.07639 A54 2.09354 -0.00004 0.00000 -0.00009 -0.00009 2.09346 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09969 -0.00000 0.00000 -0.00001 -0.00001 2.09968 A59 2.08734 0.00001 0.00000 0.00002 0.00002 2.08736 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09476 A61 2.08864 0.00002 0.00000 0.00004 0.00004 2.08867 A62 2.09970 0.00002 0.00000 0.00005 0.00005 2.09975 A63 2.10873 0.00001 0.00000 0.00003 0.00003 2.10876 A64 2.08064 0.00000 0.00000 0.00000 0.00000 2.08064 A65 2.09380 -0.00001 0.00000 -0.00003 -0.00003 2.09377 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13487 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05064 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14454 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D2 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D3 0.00752 -0.00000 0.00000 -0.00000 -0.00000 0.00752 D4 -3.10961 -0.00000 0.00000 -0.00001 -0.00001 -3.10962 D5 1.16485 0.00001 0.00000 0.00001 0.00001 1.16486 D6 -0.95072 0.00000 0.00000 0.00001 0.00001 -0.95071 D7 -3.04943 0.00001 0.00000 0.00001 0.00001 -3.04942 D8 0.01099 0.00000 0.00000 0.00000 0.00000 0.01099 D9 3.06143 -0.00000 0.00000 -0.00000 -0.00000 3.06143 D10 -0.01336 -0.00000 0.00000 -0.00000 -0.00000 -0.01336 D11 3.12860 0.00000 0.00000 0.00000 0.00000 3.12860 D12 -3.05266 0.00000 0.00000 0.00001 0.00001 -3.05266 D13 0.08930 0.00000 0.00000 0.00001 0.00001 0.08931 D14 -1.58763 0.00001 0.00000 0.00002 0.00002 -1.58760 D15 2.55683 0.00001 0.00000 0.00002 0.00002 2.55686 D16 0.50582 0.00001 0.00000 0.00002 0.00002 0.50584 D17 1.44214 0.00001 0.00000 0.00002 0.00002 1.44215 D18 -0.69659 0.00001 0.00000 0.00002 0.00002 -0.69657 D19 -2.74760 0.00001 0.00000 0.00002 0.00002 -2.74759 D20 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D21 3.12870 -0.00000 0.00000 -0.00000 -0.00000 3.12870 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D24 0.00916 0.00000 0.00000 0.00000 0.00000 0.00916 D25 -3.13282 -0.00000 0.00000 -0.00000 -0.00000 -3.13282 D26 -0.00682 -0.00000 0.00000 -0.00000 -0.00000 -0.00682 D27 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D28 0.01296 0.00000 0.00000 0.00000 0.00000 0.01296 D29 -3.13908 -0.00000 0.00000 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0.02087 D103 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02604 0.00000 0.00000 0.00000 0.00000 -0.02603 D106 3.10580 0.00000 0.00000 0.00000 0.00000 3.10580 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D111 0.01288 0.00000 0.00000 0.00000 0.00000 0.01288 D112 -3.12682 -0.00000 0.00000 -0.00000 -0.00000 -3.12682 D113 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D114 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D115 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D116 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D119 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D120 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D121 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D122 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D123 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032672 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.634981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012228 7.923199 6.659623 2 9 0 -2.049937 10.792670 2.835583 3 9 0 2.376109 9.527356 -0.064893 4 8 0 1.080920 8.396641 4.428146 5 7 0 1.117161 11.147402 5.106214 6 7 0 2.113584 10.853132 5.985162 7 7 0 2.783758 12.456888 4.519583 8 7 0 -0.511812 7.354778 6.482273 9 7 0 3.779635 4.328433 12.021244 10 6 0 3.082408 11.666575 5.591241 11 6 0 1.543290 12.096387 4.239100 12 6 0 -0.119901 10.396075 5.122144 13 6 0 -0.069456 9.166186 4.162233 14 6 0 -1.364838 8.292700 4.346402 15 6 0 -1.340197 7.064041 3.417290 16 6 0 -1.495704 7.844085 5.779832 17 6 0 -2.217754 7.247601 8.039892 18 6 0 -0.891016 7.016487 7.770749 19 6 0 3.001429 4.783193 11.311448 20 6 0 0.107920 6.452342 8.693639 21 6 0 -0.129957 6.385517 10.077447 22 6 0 0.811946 5.838159 10.937157 23 6 0 2.026746 5.348384 10.427048 24 6 0 2.278974 5.420197 9.047169 25 6 0 1.328415 5.966378 8.194546 26 6 0 0.044594 9.657026 2.719493 27 6 0 1.171809 9.351167 1.951220 28 6 0 1.279246 9.837707 0.654039 29 6 0 0.299237 10.633291 0.072823 30 6 0 -0.830210 10.946850 0.828414 31 6 0 -0.934508 10.457104 2.122429 32 1 0 4.036756 11.696337 6.098366 33 1 0 0.923378 12.479991 3.441221 34 1 0 0.968992 8.013465 5.317886 35 1 0 -2.228861 8.913911 4.098418 36 1 0 -2.764009 7.040280 8.947954 37 1 0 -1.051161 6.782309 10.491108 38 1 0 0.621011 5.793854 12.003844 39 1 0 3.217320 5.045807 8.652699 40 1 0 1.521552 6.016043 7.129537 41 1 0 1.961663 8.745818 2.374558 42 1 0 0.425175 10.994091 -0.941205 43 1 0 -1.629266 11.562967 0.432299 44 1 0 -0.946833 11.053823 4.849923 45 1 0 -0.260765 10.057213 6.148765 46 1 0 -0.443431 6.472707 3.611937 47 1 0 -2.221502 6.438735 3.583265 48 1 0 -1.329047 7.377707 2.370692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876797 0.000000 3 F 8.765079 5.440925 0.000000 4 O 4.685883 4.251997 4.810761 0.000000 5 N 5.464469 3.913069 5.563258 2.833333 0.000000 6 N 5.942505 5.220959 6.199174 3.086267 1.360884 7 N 7.663391 5.382386 5.455799 4.403819 2.199190 8 N 2.570338 5.242450 7.478340 2.800306 4.350987 9 N 9.370097 12.654906 13.231530 9.027099 10.069992 10 C 7.231798 5.890529 6.088264 4.006397 2.089734 11 C 6.635298 4.071956 5.081128 3.733316 1.354270 12 C 4.104207 3.018391 5.821519 2.433381 1.447435 13 C 4.054859 2.885786 4.896920 1.409352 2.494870 14 C 2.863812 3.000297 5.914269 2.449330 3.858362 15 C 3.747874 3.839894 5.657247 2.942696 5.056175 16 C 1.755031 4.203562 7.210073 2.961650 4.265293 17 C 1.729961 6.299246 9.591057 5.024565 5.910716 18 C 2.560521 6.321275 8.853013 4.119023 5.310082 19 C 8.225764 11.552940 12.341768 8.007822 9.086174 20 C 4.004493 7.603395 9.555745 4.787636 5.994312 21 C 4.727946 8.692175 10.909563 6.117634 6.995999 22 C 6.104834 9.918319 11.709051 6.998957 7.891838 23 C 6.798119 10.192642 11.298968 6.795093 7.922577 24 C 6.321568 9.283682 9.995392 5.624049 7.048533 25 C 5.002631 7.963972 9.055195 4.489232 6.035349 26 C 5.279673 2.385420 3.633948 2.362634 3.011322 27 C 6.458662 3.638637 2.355014 2.656039 3.630900 28 C 7.625558 4.093233 1.347697 4.044736 4.643645 29 C 7.854702 3.629996 2.357001 4.958071 5.125265 30 C 6.921464 2.353770 3.618486 4.807708 4.704471 31 C 5.596760 1.365788 4.075413 3.691042 3.686303 32 H 8.014971 6.964927 6.741512 4.734406 3.132049 33 H 6.827259 3.471952 4.808462 4.203878 2.141389 34 H 4.202204 4.795804 5.765947 0.975187 3.144570 35 H 2.855686 2.270793 6.238206 3.366147 4.147288 36 H 2.465282 7.207732 10.669478 6.087024 6.833074 37 H 4.452830 8.699863 11.432874 6.626564 7.263108 38 H 6.804060 10.778643 12.754364 8.023542 8.745510 39 H 7.145559 9.726730 9.838105 5.799926 7.363266 40 H 4.940974 7.349132 8.051050 3.627522 5.530661 41 H 6.616500 4.527150 2.594897 2.261604 3.733997 42 H 8.889247 4.520053 2.593333 6.000556 6.088812 43 H 7.344389 2.558534 4.520391 5.773865 5.437006 44 H 4.164334 2.311408 6.125965 3.369020 2.081949 45 H 3.519310 3.836562 6.770775 2.741925 2.043062 46 H 4.241584 4.673936 5.549753 2.586767 5.149863 47 H 3.506118 4.420997 6.632244 3.931057 5.969723 48 H 4.639567 3.521048 4.927600 3.328555 5.260951 6 7 8 9 10 6 N 0.000000 7 N 2.273563 0.000000 8 N 4.402080 6.383139 0.000000 9 N 9.043324 11.105786 7.632528 0.000000 10 C 1.324946 1.364638 5.683657 9.781585 0.000000 11 C 2.218028 1.321889 5.633661 11.220700 2.093300 12 C 2.437654 3.611269 3.354554 9.980994 3.476925 13 C 3.306739 4.370039 2.976485 9.999170 4.269456 14 C 4.619607 5.880587 2.483807 10.054065 5.719323 15 C 5.734089 6.877852 3.188239 10.379029 6.743057 16 C 4.703561 6.417163 1.304181 8.896305 5.967085 17 C 5.998521 8.033951 2.312552 7.767971 7.322222 18 C 5.189970 7.326118 1.385065 6.863478 6.493202 19 C 8.124147 10.249996 6.502065 1.147266 8.950323 20 C 5.543058 7.787004 2.467508 5.391237 6.757269 21 C 6.460639 8.731617 3.743068 4.826473 7.637729 22 C 7.167041 9.427666 4.888605 3.501670 8.228260 23 C 7.073906 9.273729 5.102073 2.579608 8.026145 24 C 6.238592 8.382653 4.255559 3.505574 7.183745 25 C 5.420169 7.599348 2.871579 4.830627 6.507375 26 C 4.046726 4.310751 4.446173 11.351961 4.638269 27 C 4.406306 4.340549 5.229779 11.551363 4.718183 28 C 5.490727 4.905721 6.583399 12.877011 5.565260 29 C 6.188371 5.410362 7.244826 13.950956 6.266311 30 C 5.938582 5.381980 6.706003 13.796143 6.205731 31 C 4.936437 4.854995 5.367619 12.560664 5.443444 32 H 2.102950 2.154298 6.299682 9.456882 1.081130 33 H 3.245750 2.150444 6.129892 12.174683 3.153671 34 H 3.133538 4.865662 1.995607 8.149490 4.229239 35 H 5.116368 6.152757 3.325947 10.949877 6.165652 36 H 6.863446 8.929044 3.354234 7.721302 8.176229 37 H 6.847683 9.086614 4.085263 5.630223 8.059227 38 H 8.003037 10.251227 5.848719 3.482049 9.037080 39 H 6.485292 8.496749 4.893723 3.489688 7.295566 40 H 5.005749 7.063250 2.519073 5.645863 6.060622 41 H 4.183338 4.364518 4.992633 10.764611 4.487086 42 H 7.130579 6.125593 8.320491 14.956888 7.084206 43 H 6.734024 6.081099 7.453841 14.693479 6.987509 44 H 3.270351 3.999378 4.066540 10.908630 4.142439 45 H 2.509540 4.204972 2.734485 9.144932 3.752024 46 H 5.599880 6.859227 3.003591 9.651355 6.582207 47 H 6.636941 7.883367 3.488040 10.567237 7.713218 48 H 6.082325 6.879751 4.192075 11.337101 6.944584 11 12 13 14 15 11 C 0.000000 12 C 2.537131 0.000000 13 C 3.345585 1.560961 0.000000 14 C 4.789234 2.564338 1.573185 0.000000 15 C 5.857848 3.936762 2.566853 1.540603 0.000000 16 C 5.448983 2.972884 2.529578 1.507682 2.492841 17 C 7.218185 4.777774 4.830361 3.932120 4.708741 18 C 6.648592 4.362492 4.279900 3.685021 4.376828 19 C 10.277504 8.919341 8.930411 8.938278 9.293531 20 C 7.332016 5.325459 5.284889 4.945140 5.505549 21 C 8.336671 6.374928 6.536477 6.164995 6.803144 22 C 9.195882 7.446967 7.599488 7.362147 7.917253 23 C 9.168423 7.630812 7.630045 7.559504 7.963447 24 C 8.260162 6.776414 6.588638 6.604988 6.891746 25 C 7.298544 5.582069 5.334075 5.241527 5.581086 26 C 3.241263 2.519124 1.528212 2.548473 3.021280 27 C 3.592858 3.579819 2.542349 3.645796 3.700065 28 C 4.245471 4.715225 3.818032 4.797059 4.710654 29 C 4.587612 5.072237 4.360231 5.148882 5.158755 30 C 4.311348 4.386799 3.855368 4.439209 4.694525 31 C 3.647880 3.108954 2.564290 3.133031 3.654329 32 H 3.135965 4.463350 5.197235 6.620524 7.586696 33 H 1.080766 2.873437 3.533678 4.856819 5.869996 34 H 4.261907 2.626943 1.934598 2.543328 3.137837 35 H 4.937315 2.773542 2.175028 1.092674 2.162332 36 H 8.141889 5.734936 5.889246 4.969962 5.711046 37 H 8.605708 6.538526 6.833833 6.335384 7.085323 38 H 10.043096 8.311870 8.563891 8.296039 8.898799 39 H 8.484863 7.226841 6.924211 7.076912 7.228674 40 H 6.732435 5.090056 4.610813 4.610885 4.802987 41 H 3.857184 3.821712 2.738235 3.893467 3.849407 42 H 5.413022 6.117101 5.443435 6.201649 6.128484 43 H 4.984114 5.063049 4.699997 5.107324 5.406853 44 H 2.767807 1.091124 2.192232 2.837615 4.257409 45 H 3.325608 1.090239 2.185597 2.753361 4.193472 46 H 5.997181 4.216422 2.774440 2.168134 1.091674 47 H 6.827358 4.737659 3.522144 2.180238 1.093277 48 H 5.831570 4.259467 2.827516 2.177595 1.092647 16 17 18 19 20 16 C 0.000000 17 C 2.446429 0.000000 18 C 2.239266 1.373348 0.000000 19 C 7.758354 6.634475 5.716231 0.000000 20 C 3.605389 2.543340 1.472365 4.243982 0.000000 21 C 4.739428 3.041992 2.509620 3.727705 1.405694 22 C 5.995580 4.422641 3.783474 2.459042 2.430277 23 C 6.342933 5.226980 4.283904 1.432345 2.811641 24 C 5.549678 4.957275 3.771768 2.460625 2.429770 25 C 4.163205 3.773694 2.491628 3.730146 1.405298 26 C 3.876203 6.263401 5.776071 10.311102 6.779708 27 C 4.903590 7.279151 6.600976 10.574865 7.415879 28 C 6.160247 8.572542 7.957190 11.920336 8.801584 29 C 6.600867 9.015117 8.588133 12.955007 9.583079 30 C 5.881035 8.222842 7.977936 12.750143 9.107275 31 C 4.529835 6.853028 6.613868 11.494475 7.765666 32 H 6.749032 7.917049 6.998628 8.720075 7.047744 33 H 5.728236 7.641491 7.203243 11.202655 8.036506 34 H 2.513327 4.260424 3.235758 7.105509 3.817625 35 H 2.123488 4.279244 4.344659 9.820722 5.712786 36 H 3.505951 1.079794 2.212348 6.627280 2.942503 37 H 4.849856 2.754251 2.735112 4.592702 2.164079 38 H 6.886382 5.087719 4.658343 2.677170 3.413844 39 H 6.188402 5.896054 4.641104 2.680397 3.412973 40 H 3.777205 4.040778 2.689335 4.604166 2.152934 41 H 4.935828 7.197789 6.344070 9.831150 6.973319 42 H 7.667116 10.083717 9.667048 13.976404 10.656376 43 H 6.514908 8.766080 8.664198 13.629547 9.868436 44 H 3.386504 5.126252 4.983414 9.831627 6.087716 45 H 2.561078 3.911533 3.503436 8.069109 4.428026 46 H 2.772676 4.832749 4.218026 8.602558 5.111565 47 H 2.706788 4.529437 4.431592 9.473365 5.616254 48 H 3.444927 5.739908 5.429821 10.267504 6.549872 21 22 23 24 25 21 C 0.000000 22 C 1.387762 0.000000 23 C 2.418519 1.405643 0.000000 24 C 2.792179 2.428769 1.404579 0.000000 25 C 2.418231 2.793760 2.419432 1.388828 0.000000 26 C 8.054361 9.094096 9.049847 7.936162 6.726462 27 C 8.747870 9.654936 9.412377 8.187236 7.103551 28 C 10.134303 11.043427 10.780746 9.537216 8.476370 29 C 10.877513 11.886544 11.752639 10.565728 9.423464 30 C 10.336378 11.444740 11.473395 10.380697 9.150118 31 C 8.972593 10.103672 10.189933 9.145979 7.884037 32 H 7.835776 8.254184 7.941923 7.153683 6.675441 33 H 9.071473 10.015758 10.043855 9.116194 8.073742 34 H 5.148915 6.027672 5.858758 4.727436 3.548933 35 H 6.822534 8.091669 8.418714 7.550945 6.174175 36 H 2.939847 4.264912 5.291651 5.297754 4.297537 37 H 1.084977 2.135777 3.396138 3.876868 3.406218 38 H 2.150587 1.084546 2.158893 3.410335 3.878265 39 H 3.876725 3.410630 2.158086 1.084559 2.150655 40 H 3.399142 3.877261 3.402142 2.146168 1.083518 41 H 8.323484 9.115614 8.740102 7.462183 6.480628 42 H 11.956497 12.954872 12.793601 11.587601 10.466885 43 H 11.049108 12.210036 12.324061 11.279360 10.016095 44 H 7.056017 8.206757 8.514607 7.730488 6.499642 45 H 5.378941 6.471463 6.760880 6.029341 4.842071 46 H 6.473692 7.459053 7.335640 6.169361 4.939242 47 H 6.822887 7.977607 8.128582 7.151640 5.838573 48 H 7.862336 8.963168 8.960154 7.837411 6.555244 26 27 28 29 30 26 C 0.000000 27 C 1.398001 0.000000 28 C 2.413112 1.389584 0.000000 29 C 2.832454 2.435899 1.389670 0.000000 30 C 2.450532 2.795529 2.389647 1.394593 0.000000 31 C 1.398303 2.385159 2.727734 2.398761 1.387517 32 H 5.613638 5.559367 6.379582 7.169817 7.212592 33 H 3.043401 3.474386 3.857032 3.891781 3.500336 34 H 3.210522 3.628363 5.017528 5.901080 5.656610 35 H 2.760843 4.045518 5.002396 5.054994 4.096583 36 H 7.316375 8.353751 9.641708 10.052918 9.215628 37 H 8.358390 9.190773 10.560974 11.189026 10.524252 38 H 10.072514 10.677692 12.066652 12.879168 12.391515 39 H 8.156743 8.223749 9.523497 10.646570 10.603030 40 H 5.906492 6.169306 7.523025 8.521165 8.339532 41 H 2.150449 1.081449 2.148977 3.409428 3.876811 42 H 3.915775 3.409221 2.147432 1.083646 2.170202 43 H 3.415505 3.878815 3.388972 2.170863 1.083973 44 H 2.733625 3.973684 4.903041 4.954818 4.024622 45 H 3.466021 4.491119 5.710677 6.128828 5.424191 46 H 3.342830 3.694931 4.800000 5.512472 5.283517 47 H 4.029725 4.760293 5.691099 6.022594 5.463332 48 H 2.683997 3.213220 3.975134 4.304688 3.919980 31 32 33 34 35 31 C 0.000000 32 H 6.485155 0.000000 33 H 3.046805 4.167452 0.000000 34 H 4.450351 4.856323 4.844977 0.000000 35 H 2.821582 7.141404 4.804732 3.538951 0.000000 36 H 7.849175 8.720632 8.573878 5.297148 5.226363 37 H 9.140706 8.326509 9.277030 5.688496 6.840847 38 H 11.036662 9.021158 10.868043 7.053354 8.963944 39 H 9.442681 7.171167 9.364227 4.998295 8.084837 40 H 7.129262 6.297246 7.466198 2.752653 5.625915 41 H 3.373407 5.184431 4.019932 3.191381 4.534362 42 H 3.394547 7.943061 4.654220 6.953854 6.063733 43 H 2.135922 8.014107 4.050992 6.574106 4.562613 44 H 2.792033 5.177605 2.741548 3.623969 2.605298 45 H 4.101855 4.599778 3.821366 2.525781 3.063407 46 H 4.281964 7.317153 6.163179 2.697988 3.063316 47 H 4.465164 8.551836 6.812284 3.958274 2.528228 48 H 3.114479 7.831855 5.679150 3.790926 2.480852 36 37 38 39 40 36 H 0.000000 37 H 2.319854 0.000000 38 H 4.727622 2.462026 0.000000 39 H 6.312005 4.961362 4.304715 0.000000 40 H 4.766732 4.301880 4.961775 2.477299 0.000000 41 H 8.273473 8.877547 10.160442 7.394714 5.500472 42 H 11.117508 12.272590 13.951886 11.628463 9.545673 43 H 9.708692 11.152064 13.124293 11.555853 9.249271 44 H 6.017019 7.076700 9.016873 8.239995 6.055476 45 H 4.817009 5.495969 7.296281 6.594009 4.524337 46 H 5.846392 6.912900 8.486341 6.391120 4.055023 47 H 5.425501 7.014701 8.910775 7.564403 5.173506 48 H 6.740426 8.146954 9.955347 8.097581 5.711974 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462473 5.951734 4.498927 0.000000 45 H 4.572043 7.184422 6.067789 1.775080 0.000000 46 H 3.533074 6.475222 6.117765 4.772070 4.395174 47 H 4.927724 6.944566 6.044591 4.952600 4.849708 48 H 3.563777 5.208089 4.622109 4.450449 4.753400 46 47 48 46 H 0.000000 47 H 1.778626 0.000000 48 H 1.773141 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320801 0.0727555 0.0650962 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8496107767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7909653730 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000554 0.000232 -0.000353 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120203 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002227 0.000004776 -0.000022299 2 9 0.000001988 0.000001622 -0.000003170 3 9 0.000005391 -0.000000546 -0.000003296 4 8 0.000001780 0.000009690 0.000008512 5 7 -0.000004025 0.000014450 -0.000003873 6 7 0.000004598 -0.000006176 -0.000012280 7 7 0.000004976 0.000002443 -0.000000174 8 7 -0.000007239 -0.000000966 0.000000532 9 7 0.027138143 -0.015854687 0.024749406 10 6 -0.000001995 0.000000255 -0.000001367 11 6 -0.000006137 0.000002513 0.000007507 12 6 -0.000004071 -0.000002927 -0.000002403 13 6 0.000001049 -0.000017063 0.000004402 14 6 -0.000007261 -0.000000468 -0.000005722 15 6 -0.000001233 0.000004095 -0.000003149 16 6 -0.000021913 0.000011648 0.000000517 17 6 0.000026214 -0.000001493 -0.000003181 18 6 -0.000037119 0.000006548 -0.000007094 19 6 -0.026548475 0.015512756 -0.024212204 20 6 0.000076354 -0.000038971 0.000069921 21 6 -0.000062638 0.000037069 -0.000128331 22 6 0.000403208 -0.000164641 -0.000155710 23 6 -0.000764193 0.000446271 -0.000701326 24 6 -0.000074367 -0.000029314 0.000460052 25 6 -0.000116940 0.000069316 -0.000039624 26 6 0.000017971 0.000004088 0.000004397 27 6 -0.000002911 -0.000002897 -0.000002387 28 6 -0.000004778 0.000001602 0.000003282 29 6 0.000001951 0.000000631 0.000000007 30 6 -0.000001226 -0.000001317 -0.000000473 31 6 -0.000001097 0.000000157 0.000001091 32 1 -0.000000448 0.000000793 0.000000651 33 1 -0.000001315 0.000001523 0.000001836 34 1 -0.000010081 -0.000014587 0.000005324 35 1 0.000005308 0.000004556 -0.000002479 36 1 0.000003120 0.000002882 -0.000001690 37 1 -0.000010989 0.000003482 -0.000010684 38 1 -0.000008426 0.000000531 0.000017766 39 1 0.000015236 -0.000004141 -0.000010543 40 1 -0.000011503 0.000004004 -0.000005419 41 1 0.000000322 0.000001017 0.000001606 42 1 0.000000009 -0.000000681 -0.000000555 43 1 0.000000234 0.000000108 -0.000000207 44 1 -0.000009795 -0.000011770 0.000001727 45 1 0.000012385 0.000004893 0.000002635 46 1 0.000003421 0.000002776 -0.000003441 47 1 0.000003814 -0.000002553 0.000004927 48 1 -0.000005071 -0.000001297 -0.000003014 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138143 RMS 0.004665066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004863 RMS 0.002481829 Search for a local minimum. Step number 222 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312013 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 -0.00002 0.00000 -0.00002 -0.00002 3.31651 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58096 -0.00000 0.00000 -0.00000 -0.00000 2.58096 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55920 -0.00000 0.00000 -0.00000 -0.00000 2.55920 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50379 0.00000 0.00000 0.00000 0.00000 2.50379 R11 2.57879 -0.00000 0.00000 -0.00000 -0.00000 2.57879 R12 2.49801 0.00000 0.00000 0.00000 0.00000 2.49801 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61739 0.00000 0.00000 0.00000 0.00000 2.61740 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94979 -0.00000 0.00000 -0.00000 -0.00000 2.94979 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84910 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78237 0.00005 0.00000 0.00007 0.00007 2.78243 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65638 -0.00012 0.00000 -0.00014 -0.00014 2.65623 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86817 -0.00001 0.00000 -0.00001 -0.00001 1.86816 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10183 0.00000 0.00000 0.00001 0.00001 2.10183 A5 2.26491 -0.00000 0.00000 -0.00000 -0.00000 2.26491 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96724 0.00001 0.00000 0.00002 0.00002 1.96725 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95476 0.00000 0.00000 0.00000 0.00000 1.95476 A16 1.90929 -0.00000 0.00000 -0.00000 -0.00000 1.90929 A17 1.85680 0.00000 0.00000 0.00000 0.00000 1.85681 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A19 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91595 A20 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A23 1.86773 0.00000 0.00000 0.00000 0.00000 1.86773 A24 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A25 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90700 A26 1.92869 0.00000 0.00000 0.00000 0.00000 1.92870 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92622 -0.00001 0.00000 -0.00001 -0.00001 1.92621 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91502 0.00000 0.00000 0.00001 0.00001 1.91503 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16305 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93159 0.00001 0.00000 0.00002 0.00002 1.93161 A43 2.11020 -0.00001 0.00000 -0.00001 -0.00001 2.11019 A44 2.24109 -0.00001 0.00000 -0.00001 -0.00001 2.24108 A45 1.98854 -0.00002 0.00000 -0.00002 -0.00002 1.98851 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21064 0.00001 0.00000 0.00001 0.00001 2.21065 A48 2.11818 0.00003 0.00000 0.00004 0.00004 2.11822 A49 2.09338 0.00004 0.00000 0.00005 0.00005 2.09343 A50 2.07162 -0.00007 0.00000 -0.00009 -0.00009 2.07153 A51 2.11034 -0.00002 0.00000 -0.00003 -0.00003 2.11031 A52 2.09627 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A53 2.07639 0.00003 0.00000 0.00003 0.00003 2.07642 A54 2.09346 0.00007 0.00000 0.00009 0.00009 2.09354 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 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-0.00000 -0.00000 -3.13997 D120 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D121 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D122 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032641 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.383616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012776 7.923651 6.659013 2 9 0 -2.049999 10.793068 2.834998 3 9 0 2.376215 9.527402 -0.065072 4 8 0 1.080549 8.396806 4.427854 5 7 0 1.116919 11.147586 5.105900 6 7 0 2.113273 10.853259 5.984905 7 7 0 2.783629 12.456983 4.519374 8 7 0 -0.512388 7.355078 6.481846 9 7 0 3.796908 4.317788 12.037852 10 6 0 3.082167 11.666649 5.591046 11 6 0 1.543156 12.096550 4.238817 12 6 0 -0.120190 10.396327 5.121744 13 6 0 -0.069749 9.166433 4.161842 14 6 0 -1.365204 8.293039 4.345907 15 6 0 -1.340572 7.064376 3.416801 16 6 0 -1.496207 7.844444 5.779331 17 6 0 -2.218418 7.248003 8.039342 18 6 0 -0.891683 7.016808 7.770302 19 6 0 3.000820 4.783071 11.311638 20 6 0 0.107184 6.452595 8.693281 21 6 0 -0.130724 6.385751 10.077005 22 6 0 0.811208 5.838294 10.936748 23 6 0 2.025833 5.348538 10.426818 24 6 0 2.278108 5.420340 9.047179 25 6 0 1.327646 5.966583 8.194361 26 6 0 0.044459 9.657262 2.719109 27 6 0 1.171719 9.351316 1.950938 28 6 0 1.279308 9.837839 0.653762 29 6 0 0.299411 10.633492 0.072453 30 6 0 -0.830080 10.947140 0.827942 31 6 0 -0.934531 10.457411 2.121952 32 1 0 4.036486 11.696355 6.098230 33 1 0 0.923313 12.480191 3.440902 34 1 0 0.968506 8.013633 5.317590 35 1 0 -2.229166 8.914306 4.097852 36 1 0 -2.764745 7.040720 8.947367 37 1 0 -1.051929 6.782574 10.490646 38 1 0 0.620219 5.793981 12.003438 39 1 0 3.216484 5.045896 8.652795 40 1 0 1.520905 6.016223 7.129370 41 1 0 1.961489 8.745911 2.374351 42 1 0 0.425466 10.994276 -0.941566 43 1 0 -1.629055 11.563314 0.431751 44 1 0 -0.947062 11.054124 4.849461 45 1 0 -0.261149 10.057475 6.148354 46 1 0 -0.443859 6.472984 3.611517 47 1 0 -2.221930 6.439129 3.582714 48 1 0 -1.329324 7.378035 2.370200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876842 0.000000 3 F 8.765076 5.440927 0.000000 4 O 4.685857 4.252011 4.810757 0.000000 5 N 5.464458 3.913062 5.563251 2.833347 0.000000 6 N 5.942509 5.220955 6.199132 3.086274 1.360882 7 N 7.663385 5.382350 5.455783 4.403850 2.199194 8 N 2.570331 5.242473 7.478312 2.800272 4.350976 9 N 9.397125 12.681013 13.252894 9.051467 10.093584 10 C 7.231799 5.890507 6.088219 4.006415 2.089735 11 C 6.635281 4.071921 5.081138 3.733343 1.354269 12 C 4.104191 3.018406 5.821522 2.433380 1.447439 13 C 4.054846 2.885802 4.896921 1.409351 2.494874 14 C 2.863809 3.000323 5.914271 2.449324 3.858363 15 C 3.747874 3.839912 5.657246 2.942690 5.056177 16 C 1.755020 4.203590 7.210065 2.961632 4.265289 17 C 1.729975 6.299289 9.591028 5.024517 5.910694 18 C 2.560540 6.321319 8.852984 4.118987 5.310071 19 C 8.226391 11.553539 12.342136 8.008308 9.086656 20 C 4.004549 7.603462 9.555715 4.787615 5.994315 21 C 4.728005 8.692222 10.909465 6.117550 6.995968 22 C 6.104964 9.918399 11.708920 6.998873 7.891820 23 C 6.798173 10.192696 11.298912 6.795077 7.922579 24 C 6.321658 9.283852 9.995533 5.624203 7.048644 25 C 5.002667 7.964058 9.055228 4.489277 6.035378 26 C 5.279672 2.385423 3.633953 2.362634 3.011313 27 C 6.458653 3.638637 2.355018 2.656034 3.630892 28 C 7.625558 4.093231 1.347701 4.044732 4.643634 29 C 7.854718 3.629993 2.357003 4.958070 5.125250 30 C 6.921491 2.353766 3.618488 4.807710 4.704456 31 C 5.596782 1.365786 4.075417 3.691046 3.686290 32 H 8.014978 6.964906 6.741450 4.734421 3.132050 33 H 6.827232 3.471900 4.808507 4.203907 2.141387 34 H 4.202157 4.795821 5.765950 0.975195 3.144598 35 H 2.855694 2.270826 6.238217 3.366143 4.147287 36 H 2.465289 7.207776 10.669447 6.086973 6.833047 37 H 4.452908 8.699951 11.432822 6.626511 7.263107 38 H 6.804191 10.778739 12.754249 8.023470 8.745503 39 H 7.145650 9.726900 9.838249 5.800081 7.363372 40 H 4.941031 7.349234 8.051082 3.627572 5.530689 41 H 6.616476 4.527150 2.594901 2.261594 3.733992 42 H 8.889266 4.520050 2.593334 6.000555 6.088797 43 H 7.344427 2.558528 4.520393 5.773869 5.436991 44 H 4.164314 2.311425 6.125984 3.369020 2.081950 45 H 3.519294 3.836589 6.770770 2.741915 2.043068 46 H 4.241580 4.673948 5.549738 2.586758 5.149865 47 H 3.506117 4.421021 6.632247 3.931047 5.969722 48 H 4.639571 3.521059 4.927610 3.328561 5.260957 6 7 8 9 10 6 N 0.000000 7 N 2.273563 0.000000 8 N 4.402081 6.383139 0.000000 9 N 9.065604 11.126578 7.659267 0.000000 10 C 1.324946 1.364637 5.683660 9.801934 0.000000 11 C 2.218024 1.321891 5.633649 11.243375 2.093298 12 C 2.437661 3.611276 3.354533 10.006240 3.476931 13 C 3.306739 4.370047 2.976466 10.024565 4.269459 14 C 4.619615 5.880590 2.483807 10.080477 5.719329 15 C 5.734094 6.877856 3.188244 10.404805 6.743061 16 C 4.703571 6.417165 1.304188 8.923197 5.967094 17 C 5.998510 8.033935 2.312530 7.794766 7.322211 18 C 5.189968 7.326115 1.385068 6.890542 6.493201 19 C 8.124592 10.250412 6.502672 1.173725 8.950722 20 C 5.543062 7.787011 2.467548 5.418266 6.757273 21 C 6.460606 8.731584 3.743051 4.852595 7.637694 22 C 7.167007 9.427628 4.888629 3.526864 8.228214 23 C 7.073909 9.273734 5.102115 2.606641 8.026148 24 C 6.238694 8.382775 4.255704 3.530793 7.183852 25 C 5.420194 7.599388 2.871646 4.856769 6.507406 26 C 4.046705 4.310736 4.446157 11.376723 4.638246 27 C 4.406274 4.340540 5.229752 11.574708 4.718153 28 C 5.490688 4.905696 6.583376 12.899875 5.565215 29 C 6.188333 5.410320 7.244814 13.974669 6.266259 30 C 5.938553 5.381932 6.706002 13.820977 6.205686 31 C 4.936417 4.854960 5.367620 12.585966 5.443412 32 H 2.102950 2.154296 6.299691 9.475218 1.081130 33 H 3.245746 2.150445 6.129875 12.197947 3.153668 34 H 3.133572 4.865714 1.995554 8.174414 4.229286 35 H 5.116374 6.152752 3.325950 10.976572 6.165653 36 H 6.863432 8.929024 3.354210 7.747305 8.176215 37 H 6.847677 9.086611 4.085259 5.655106 8.059219 38 H 8.003014 10.251202 5.848743 3.503096 9.037045 39 H 6.485381 8.496866 4.893856 3.510790 7.295664 40 H 5.005758 7.063281 2.519147 5.670808 6.060635 41 H 4.183306 4.364527 4.992594 10.787042 4.487066 42 H 7.130538 6.125546 8.320479 14.980233 7.084149 43 H 6.733997 6.081043 7.453847 14.718705 6.987461 44 H 3.270356 3.999378 4.066517 10.934186 4.142442 45 H 2.509556 4.204984 2.734463 9.170497 3.752039 46 H 5.599884 6.859237 3.003594 9.676368 6.582215 47 H 6.636946 7.883370 3.488046 10.593199 7.713223 48 H 6.082330 6.879756 4.192081 11.362520 6.944588 11 12 13 14 15 11 C 0.000000 12 C 2.537132 0.000000 13 C 3.345591 1.560960 0.000000 14 C 4.789230 2.564334 1.573182 0.000000 15 C 5.857847 3.936758 2.566850 1.540602 0.000000 16 C 5.448975 2.972870 2.529567 1.507681 2.492845 17 C 7.218160 4.777749 4.830337 3.932116 4.708739 18 C 6.648580 4.362478 4.279889 3.685033 4.376842 19 C 10.277965 8.919873 8.930948 8.938872 9.294111 20 C 7.332019 5.325468 5.284899 4.945182 5.505590 21 C 8.336638 6.374907 6.536440 6.164995 6.803131 22 C 9.195858 7.446975 7.599469 7.362182 7.917263 23 C 9.168425 7.630820 7.630053 7.559543 7.963488 24 C 8.260284 6.776527 6.588790 6.605155 6.891942 25 C 7.298580 5.582100 5.334131 5.241606 5.581185 26 C 3.241255 2.519123 1.528213 2.548475 3.021281 27 C 3.592864 3.579817 2.542346 3.645793 3.700061 28 C 4.245469 4.715227 3.818032 4.797060 4.710653 29 C 4.587595 5.072243 4.360235 5.148890 5.158759 30 C 4.311318 4.386807 3.855375 4.439222 4.694533 31 C 3.647853 3.108961 2.564298 3.133044 3.654338 32 H 3.135963 4.463356 5.197236 6.620532 7.586702 33 H 1.080766 2.873433 3.533684 4.856809 5.869992 34 H 4.261946 2.626946 1.934599 2.543312 3.137823 35 H 4.937303 2.773540 2.175027 1.092673 2.162329 36 H 8.141860 5.734908 5.889219 4.969955 5.711041 37 H 8.605706 6.538537 6.833829 6.335413 7.085338 38 H 10.043084 8.311889 8.563883 8.296081 8.898817 39 H 8.484984 7.226951 6.924363 7.077081 7.228877 40 H 6.732472 5.090095 4.610881 4.610985 4.803109 41 H 3.857204 3.821705 2.738227 3.893457 3.849398 42 H 5.413003 6.117108 5.443439 6.201657 6.128488 43 H 4.984076 5.063058 4.700006 5.107341 5.406864 44 H 2.767802 1.091124 2.192231 2.837605 4.257400 45 H 3.325610 1.090238 2.185594 2.753360 4.193469 46 H 5.997185 4.216417 2.774433 2.168133 1.091675 47 H 6.827354 4.737652 3.522139 2.180235 1.093276 48 H 5.831574 4.259470 2.827521 2.177599 1.092649 16 17 18 19 20 16 C 0.000000 17 C 2.446422 0.000000 18 C 2.239285 1.373338 0.000000 19 C 7.758974 6.635077 5.716836 0.000000 20 C 3.605442 2.543371 1.472400 4.244553 0.000000 21 C 4.739444 3.042041 2.509615 3.728199 1.405617 22 C 5.995645 4.422768 3.783531 2.459358 2.430259 23 C 6.342985 5.227014 4.283935 1.432919 2.811638 24 C 5.549826 4.957301 3.771830 2.460935 2.429754 25 C 4.163277 3.773677 2.491630 3.730634 1.405224 26 C 3.876199 6.263387 5.776064 10.311613 6.779717 27 C 4.903579 7.279122 6.600952 10.575310 7.415862 28 C 6.160241 8.572521 7.957171 11.920763 8.801569 29 C 6.600870 9.015116 8.588131 12.955474 9.583085 30 C 5.881046 8.222857 7.977949 12.750664 9.107303 31 C 4.529845 6.853041 6.613883 11.495018 7.765700 32 H 6.749045 7.917043 6.998631 8.720420 7.047746 33 H 5.728218 7.641460 7.203227 11.203133 8.036509 34 H 2.513293 4.260353 3.235701 7.106015 3.817592 35 H 2.123489 4.279255 4.344681 9.821332 5.712838 36 H 3.505940 1.079791 2.212332 6.627857 2.942521 37 H 4.849891 2.754308 2.735107 4.593126 2.164012 38 H 6.886448 5.087838 4.658389 2.677273 3.413812 39 H 6.188547 5.896079 4.641155 2.680491 3.412943 40 H 3.777296 4.040775 2.689339 4.604582 2.152868 41 H 4.935807 7.197740 6.344027 9.831551 6.973279 42 H 7.667120 10.083719 9.667046 13.976856 10.656381 43 H 6.514925 8.766110 8.664223 13.630090 9.868478 44 H 3.386483 5.126230 4.983403 9.832172 6.087730 45 H 2.561065 3.911504 3.503419 8.069652 4.428034 46 H 2.772680 4.832737 4.218031 8.603109 5.111594 47 H 2.706790 4.529440 4.431610 9.473960 5.616303 48 H 3.444932 5.739910 5.429836 10.268072 6.549912 21 22 23 24 25 21 C 0.000000 22 C 1.387841 0.000000 23 C 2.418454 1.405420 0.000000 24 C 2.791958 2.428364 1.404351 0.000000 25 C 2.418035 2.793538 2.419362 1.388905 0.000000 26 C 8.054322 9.094064 9.049847 7.936319 6.726519 27 C 8.747794 9.654847 9.412348 8.187387 7.103595 28 C 10.134229 11.043336 10.780712 9.537366 8.476413 29 C 10.877471 11.886495 11.752623 10.565883 9.423518 30 C 10.336369 11.444741 11.473405 10.380858 9.150183 31 C 8.972591 10.103686 10.189953 9.146141 7.884106 32 H 7.835738 8.254123 7.941925 7.153779 6.675467 33 H 9.071442 10.015741 10.043857 9.116321 8.073781 34 H 5.148819 6.027585 5.858745 4.727585 3.548972 35 H 6.822559 8.091738 8.418761 7.551102 6.174250 36 H 2.939920 4.265079 5.291682 5.297731 4.297494 37 H 1.084981 2.135872 3.396049 3.876651 3.406045 38 H 2.150639 1.084559 2.158680 3.409937 3.878055 39 H 3.876517 3.410233 2.157869 1.084571 2.150705 40 H 3.398967 3.877042 3.402046 2.146258 1.083521 41 H 8.323376 9.115482 8.740052 7.462325 6.480658 42 H 11.956452 12.954817 12.793580 11.587755 10.466937 43 H 11.049120 12.210065 12.324082 11.279523 10.016166 44 H 7.056013 8.206793 8.514619 7.730594 6.499671 45 H 5.378928 6.471488 6.760890 6.029431 4.842088 46 H 6.473654 7.459024 7.335673 6.169570 4.939345 47 H 6.822889 7.977641 8.128632 7.151829 5.838671 48 H 7.862322 8.963170 8.960192 7.837613 6.555344 26 27 28 29 30 26 C 0.000000 27 C 1.398001 0.000000 28 C 2.413114 1.389584 0.000000 29 C 2.832457 2.435898 1.389669 0.000000 30 C 2.450534 2.795527 2.389646 1.394593 0.000000 31 C 1.398304 2.385158 2.727734 2.398762 1.387518 32 H 5.613612 5.559329 6.379525 7.169755 7.212539 33 H 3.043403 3.474415 3.857059 3.891786 3.500313 34 H 3.210527 3.628366 5.017531 5.901085 5.656617 35 H 2.760848 4.045520 5.002405 5.055011 4.096604 36 H 7.316359 8.353719 9.641687 10.052918 9.215645 37 H 8.358390 9.190738 10.560946 11.189031 10.524290 38 H 10.072497 10.677619 12.066579 12.879137 12.391534 39 H 8.156903 8.223904 9.523649 10.646727 10.603192 40 H 5.906561 6.169355 7.523073 8.521226 8.339609 41 H 2.150447 1.081449 2.148978 3.409428 3.876809 42 H 3.915778 3.409221 2.147432 1.083647 2.170202 43 H 3.415507 3.878814 3.388971 2.170863 1.083973 44 H 2.733631 3.973692 4.903056 4.954839 4.024642 45 H 3.466019 4.491111 5.710673 6.128833 5.424202 46 H 3.342824 3.694916 4.799986 5.512463 5.283514 47 H 4.029728 4.760292 5.691103 6.022605 5.463348 48 H 2.684006 3.213227 3.975142 4.304697 3.919989 31 32 33 34 35 31 C 0.000000 32 H 6.485120 0.000000 33 H 3.046778 4.167450 0.000000 34 H 4.450360 4.856371 4.845012 0.000000 35 H 2.821602 7.141407 4.804711 3.538937 0.000000 36 H 7.849188 8.720622 8.573842 5.297075 5.226372 37 H 9.140747 8.326495 9.277031 5.688424 6.840905 38 H 11.036693 9.021107 10.868040 7.053277 8.964023 39 H 9.442845 7.171248 9.364358 4.998446 8.084998 40 H 7.129345 6.297245 7.466244 2.752697 5.626012 41 H 3.373406 5.184401 4.019974 3.191379 4.534357 42 H 3.394548 7.942991 4.654226 6.953859 6.063751 43 H 2.135922 8.014052 4.050955 6.574114 4.562638 44 H 2.792048 5.177609 2.741534 3.623966 2.605289 45 H 4.101866 4.599794 3.821361 2.525770 3.063411 46 H 4.281964 7.317160 6.163182 2.697974 3.063314 47 H 4.465178 8.551843 6.812276 3.958250 2.528224 48 H 3.114489 7.831858 5.679152 3.790925 2.480851 36 37 38 39 40 36 H 0.000000 37 H 2.319933 0.000000 38 H 4.727780 2.462099 0.000000 39 H 6.311988 4.961158 4.304304 0.000000 40 H 4.766707 4.301737 4.961568 2.477366 0.000000 41 H 8.273421 8.877478 10.160325 7.394861 5.500502 42 H 11.117511 12.272595 13.951850 11.628618 9.545733 43 H 9.708726 11.152125 13.124342 11.556017 9.249355 44 H 6.016994 7.076730 9.016920 8.240101 6.055518 45 H 4.816978 5.495981 7.296314 6.594094 4.524360 46 H 5.846378 6.912887 8.486321 6.391336 4.055148 47 H 5.425501 7.014726 8.910815 7.564600 5.173629 48 H 6.740426 8.146972 9.955361 8.097792 5.712096 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.462475 5.951757 4.498950 0.000000 45 H 4.572026 7.184428 6.067805 1.775080 0.000000 46 H 3.533054 6.475212 6.117765 4.772060 4.395168 47 H 4.927715 6.944579 6.044612 4.952587 4.849701 48 H 3.563783 5.208097 4.622118 4.450448 4.753403 46 47 48 46 H 0.000000 47 H 1.778626 0.000000 48 H 1.773142 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319385 0.0727031 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9774648017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9188335709 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000517 -0.000242 0.000369 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157201 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000625 -0.000010704 0.000010215 2 9 -0.000000795 -0.000000317 0.000001935 3 9 -0.000002127 0.000001147 0.000002456 4 8 -0.000002939 0.000000086 0.000021515 5 7 -0.000010528 0.000011481 -0.000004631 6 7 0.000005930 -0.000010641 -0.000007604 7 7 -0.000003307 -0.000001724 -0.000000498 8 7 0.000000780 -0.000011878 -0.000004841 9 7 -0.015868223 0.009272610 -0.014472718 10 6 0.000000570 -0.000000441 0.000001021 11 6 -0.000002792 0.000008479 0.000003181 12 6 0.000002156 0.000001419 -0.000004256 13 6 0.000005704 -0.000007923 0.000002123 14 6 -0.000008199 0.000003492 -0.000008668 15 6 -0.000002879 -0.000001582 -0.000000422 16 6 0.000009577 0.000002556 0.000002052 17 6 -0.000012397 0.000010453 0.000004345 18 6 0.000021378 -0.000007985 0.000002740 19 6 0.015522960 -0.009071025 0.014159669 20 6 -0.000044136 0.000025420 -0.000040618 21 6 0.000029809 -0.000036920 0.000072427 22 6 -0.000235851 0.000098051 0.000091338 23 6 0.000446495 -0.000261618 0.000410329 24 6 0.000043194 0.000016754 -0.000268720 25 6 0.000076212 -0.000022261 0.000025744 26 6 0.000014783 0.000003522 0.000001283 27 6 -0.000001438 -0.000004801 -0.000001007 28 6 0.000003446 -0.000000396 -0.000001600 29 6 0.000000262 0.000001175 0.000000664 30 6 -0.000000276 -0.000001680 -0.000000844 31 6 0.000001391 -0.000000114 -0.000000750 32 1 -0.000000771 0.000000726 0.000000699 33 1 -0.000001165 0.000002118 0.000001558 34 1 -0.000001741 -0.000004796 -0.000009724 35 1 0.000004658 0.000006001 -0.000002197 36 1 -0.000001216 0.000003962 0.000002301 37 1 0.000004179 -0.000006590 0.000006047 38 1 0.000004027 -0.000000756 -0.000010453 39 1 -0.000008637 0.000003358 0.000006600 40 1 0.000006431 -0.000004140 0.000003292 41 1 0.000001192 0.000001367 0.000000048 42 1 -0.000000016 -0.000000740 -0.000000149 43 1 0.000000423 0.000000033 -0.000000040 44 1 -0.000010495 -0.000012115 0.000001242 45 1 0.000013445 0.000007582 0.000004886 46 1 0.000003457 0.000003020 -0.000004422 47 1 0.000003429 -0.000004038 0.000003128 48 1 -0.000005336 0.000000373 0.000001323 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868223 RMS 0.002727930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393113 RMS 0.001451269 Search for a local minimum. Step number 223 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311989 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 0.00001 0.00000 0.00002 0.00002 3.31653 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58096 0.00000 0.00000 0.00000 0.00000 2.58097 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55920 0.00000 0.00000 0.00000 0.00000 2.55920 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50379 R11 2.57879 0.00000 0.00000 0.00000 0.00000 2.57879 R12 2.49801 -0.00000 0.00000 -0.00000 -0.00000 2.49801 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61739 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94979 0.00000 0.00000 0.00000 0.00000 2.94979 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84910 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78243 -0.00003 0.00000 -0.00007 -0.00007 2.78237 R32 2.70782 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65623 0.00007 0.00000 0.00015 0.00015 2.65638 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86816 0.00000 0.00000 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Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032672 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.634863D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012230 7.923205 6.659632 2 9 0 -2.049906 10.792693 2.835600 3 9 0 2.376112 9.527309 -0.064888 4 8 0 1.080928 8.396632 4.428163 5 7 0 1.117167 11.147430 5.106189 6 7 0 2.113643 10.853156 5.985076 7 7 0 2.783711 12.456960 4.519501 8 7 0 -0.511815 7.354782 6.482288 9 7 0 3.779618 4.328403 12.021251 10 6 0 3.082431 11.666625 5.591124 11 6 0 1.543235 12.096444 4.239075 12 6 0 -0.119878 10.396076 5.122158 13 6 0 -0.069441 9.166187 4.162249 14 6 0 -1.364832 8.292713 4.346417 15 6 0 -1.340205 7.064056 3.417304 16 6 0 -1.495703 7.844097 5.779847 17 6 0 -2.217762 7.247597 8.039898 18 6 0 -0.891023 7.016482 7.770759 19 6 0 3.001414 4.783166 11.311456 20 6 0 0.107909 6.452329 8.693649 21 6 0 -0.129994 6.385442 10.077450 22 6 0 0.811906 5.838080 10.937159 23 6 0 2.026732 5.348361 10.427057 24 6 0 2.278987 5.420234 9.047186 25 6 0 1.328429 5.966420 8.194564 26 6 0 0.044611 9.657022 2.719507 27 6 0 1.171819 9.351145 1.951231 28 6 0 1.279256 9.837676 0.654046 29 6 0 0.299254 10.633268 0.072830 30 6 0 -0.830187 10.946845 0.828424 31 6 0 -0.934484 10.457109 2.122443 32 1 0 4.036805 11.696393 6.098200 33 1 0 0.923274 12.480057 3.441239 34 1 0 0.968986 8.013443 5.317896 35 1 0 -2.228849 8.913934 4.098435 36 1 0 -2.764021 7.040277 8.947959 37 1 0 -1.051220 6.782186 10.491108 38 1 0 0.620950 5.793727 12.003840 39 1 0 3.217352 5.045888 8.652720 40 1 0 1.521587 6.016130 7.129561 41 1 0 1.961667 8.745790 2.374570 42 1 0 0.425190 10.994059 -0.941201 43 1 0 -1.629237 11.562968 0.432309 44 1 0 -0.946830 11.053808 4.849961 45 1 0 -0.260704 10.057212 6.148783 46 1 0 -0.443439 6.472718 3.611940 47 1 0 -2.221510 6.438751 3.583287 48 1 0 -1.329065 7.377723 2.370706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876807 0.000000 3 F 8.765075 5.440925 0.000000 4 O 4.685886 4.251998 4.810762 0.000000 5 N 5.464497 3.913025 5.563251 2.833358 0.000000 6 N 5.942576 5.220919 6.199099 3.086258 1.360884 7 N 7.663421 5.382300 5.455787 4.403870 2.199190 8 N 2.570337 5.242450 7.478335 2.800305 4.351023 9 N 9.370100 12.654903 13.231523 9.027093 10.070048 10 C 7.231860 5.890463 6.088188 4.006414 2.089734 11 C 6.635305 4.071876 5.081165 3.733375 1.354270 12 C 4.104219 3.018387 5.821526 2.433380 1.447435 13 C 4.054865 2.885786 4.896920 1.409352 2.494872 14 C 2.863812 3.000299 5.914262 2.449332 3.858365 15 C 3.747865 3.839895 5.657233 2.942700 5.056180 16 C 1.755031 4.203564 7.210068 2.961650 4.265315 17 C 1.729961 6.299254 9.591054 5.024567 5.910762 18 C 2.560521 6.321279 8.853010 4.119024 5.310131 19 C 8.225767 11.552938 12.341762 8.007817 9.086231 20 C 4.004494 7.603398 9.555743 4.787636 5.994368 21 C 4.727947 8.692198 10.909579 6.117652 6.996097 22 C 6.104835 9.918337 11.709064 6.998971 7.891932 23 C 6.798122 10.192642 11.298963 6.795089 7.922635 24 C 6.321571 9.283664 9.995368 5.624026 7.048550 25 C 5.002634 7.963953 9.055170 4.489205 6.035359 26 C 5.279676 2.385420 3.633947 2.362634 3.011302 27 C 6.458662 3.638637 2.355014 2.656039 3.630893 28 C 7.625556 4.093233 1.347697 4.044737 4.643630 29 C 7.854701 3.629996 2.357001 4.958072 5.125236 30 C 6.921466 2.353770 3.618486 4.807709 4.704433 31 C 5.596765 1.365788 4.075413 3.691042 3.686265 32 H 8.015051 6.964861 6.741401 4.734412 3.132049 33 H 6.827235 3.471857 4.808574 4.203955 2.141389 34 H 4.202199 4.795803 5.765947 0.975187 3.144622 35 H 2.855689 2.270794 6.238200 3.366147 4.147276 36 H 2.465281 7.207740 10.669475 6.087026 6.833120 37 H 4.452830 8.699905 11.432906 6.626598 7.263237 38 H 6.804060 10.778671 12.754388 8.023564 8.745625 39 H 7.145562 9.726698 9.838064 5.799886 7.363251 40 H 4.940978 7.349096 8.051005 3.627468 5.530626 41 H 6.616499 4.527150 2.594897 2.261605 3.734005 42 H 8.889244 4.520053 2.593333 6.000557 6.088783 43 H 7.344392 2.558534 4.520391 5.773866 5.436962 44 H 4.164307 2.311408 6.126001 3.369021 2.081947 45 H 3.519353 3.836582 6.770768 2.741904 2.043064 46 H 4.241583 4.673931 5.549725 2.586766 5.149874 47 H 3.506100 4.421006 6.632231 3.931057 5.969728 48 H 4.639555 3.521045 4.927593 3.328569 5.260951 6 7 8 9 10 6 N 0.000000 7 N 2.273563 0.000000 8 N 4.402143 6.383199 0.000000 9 N 9.043411 11.105922 7.632528 0.000000 10 C 1.324946 1.364638 5.683728 9.781723 0.000000 11 C 2.218028 1.321889 5.633701 11.220790 2.093300 12 C 2.437656 3.611269 3.354554 9.980992 3.476925 13 C 3.306724 4.370045 2.976485 9.999166 4.269447 14 C 4.619617 5.880588 2.483807 10.054064 5.719330 15 C 5.734091 6.877858 3.188241 10.379031 6.743060 16 C 4.703609 6.417192 1.304181 8.896305 5.967131 17 C 5.998618 8.034014 2.312552 7.767975 7.322319 18 C 5.190062 7.326196 1.385065 6.863479 6.493303 19 C 8.124237 10.250129 6.502065 1.147266 8.950462 20 C 5.543159 7.787106 2.467509 5.391238 6.757391 21 C 6.460796 8.731769 3.743073 4.826473 7.637911 22 C 7.167191 9.427826 4.888609 3.501670 8.228445 23 C 7.074002 9.273856 5.102073 2.579608 8.026282 24 C 6.238629 8.382731 4.255555 3.505575 7.183821 25 C 5.420201 7.599410 2.871574 4.830628 6.507439 26 C 4.046674 4.310719 4.446171 11.351956 4.638215 27 C 4.406243 4.340540 5.229776 11.551357 4.718126 28 C 5.490654 4.905688 6.583395 12.877005 5.565181 29 C 6.188297 5.410292 7.244822 13.950951 6.266217 30 C 5.938516 5.381891 6.706001 13.796139 6.205641 31 C 4.936382 4.854921 5.367618 12.560660 5.443371 32 H 2.102950 2.154298 6.299765 9.457058 1.081130 33 H 3.245751 2.150444 6.129918 12.174760 3.153671 34 H 3.133582 4.865747 1.995599 8.149488 4.229308 35 H 5.116369 6.152730 3.325946 10.949877 6.165641 36 H 6.863550 8.929110 3.354233 7.721309 8.176334 37 H 6.847881 9.086795 4.085274 5.630221 8.059446 38 H 8.003216 10.251416 5.848725 3.482049 9.037297 39 H 6.485280 8.496795 4.893716 3.489689 7.295597 40 H 5.005716 7.063261 2.519062 5.645862 6.060620 41 H 4.183282 4.364547 4.992631 10.764604 4.487050 42 H 7.130501 6.125518 8.320487 14.956882 7.084106 43 H 6.733960 6.080993 7.453838 14.693476 6.987413 44 H 3.270358 3.999372 4.066512 10.908610 4.142441 45 H 2.509552 4.204975 2.734485 9.144907 3.752033 46 H 5.599882 6.859250 3.003600 9.651363 6.582219 47 H 6.636950 7.883372 3.488033 10.567229 7.713227 48 H 6.082314 6.879745 4.192079 11.337108 6.944572 11 12 13 14 15 11 C 0.000000 12 C 2.537131 0.000000 13 C 3.345599 1.560961 0.000000 14 C 4.789232 2.564336 1.573185 0.000000 15 C 5.857855 3.936761 2.566854 1.540603 0.000000 16 C 5.448998 2.972885 2.529579 1.507682 2.492840 17 C 7.218218 4.777787 4.830366 3.932119 4.708734 18 C 6.648640 4.362500 4.279904 3.685021 4.376826 19 C 10.277592 8.919340 8.930408 8.938277 9.293533 20 C 7.332082 5.325465 5.284891 4.945140 5.505549 21 C 8.336777 6.374967 6.536498 6.165002 6.803137 22 C 9.195993 7.446998 7.599505 7.362153 7.917248 23 C 9.168506 7.630813 7.630043 7.559504 7.963448 24 C 8.260208 6.776385 6.588618 6.604982 6.891754 25 C 7.298577 5.582036 5.334052 5.241520 5.581095 26 C 3.241256 2.519125 1.528212 2.548471 3.021277 27 C 3.592888 3.579824 2.542348 3.645791 3.700056 28 C 4.245486 4.715231 3.818032 4.797053 4.710641 29 C 4.587589 5.072243 4.360231 5.148876 5.158741 30 C 4.311293 4.386802 3.855368 4.439204 4.694515 31 C 3.647827 3.108954 2.564290 3.133028 3.654324 32 H 3.135965 4.463350 5.197221 6.620534 7.586698 33 H 1.080766 2.873436 3.533706 4.856812 5.870007 34 H 4.261984 2.626952 1.934598 2.543319 3.137826 35 H 4.937283 2.773538 2.175028 1.092674 2.162332 36 H 8.141920 5.734948 5.889251 4.969961 5.711038 37 H 8.605838 6.538595 6.833872 6.335398 7.085314 38 H 10.043228 8.311918 8.563917 8.296047 8.898790 39 H 8.484884 7.226789 6.924175 7.076902 7.228687 40 H 6.732428 5.089990 4.610767 4.610872 4.803005 41 H 3.857246 3.821716 2.738235 3.893464 3.849401 42 H 5.412998 6.117108 5.443435 6.201642 6.128468 43 H 4.984039 5.063051 4.699997 5.107320 5.406843 44 H 2.767796 1.091124 2.192230 2.837591 4.257391 45 H 3.325605 1.090239 2.185596 2.753376 4.193482 46 H 5.997205 4.216419 2.774435 2.168135 1.091675 47 H 6.827360 4.737658 3.522144 2.180238 1.093277 48 H 5.831573 4.259469 2.827522 2.177595 1.092647 16 17 18 19 20 16 C 0.000000 17 C 2.446429 0.000000 18 C 2.239267 1.373348 0.000000 19 C 7.758354 6.634479 5.716232 0.000000 20 C 3.605389 2.543341 1.472366 4.243983 0.000000 21 C 4.739433 3.041989 2.509621 3.727705 1.405694 22 C 5.995584 4.422640 3.783475 2.459042 2.430277 23 C 6.342934 5.226983 4.283905 1.432345 2.811642 24 C 5.549675 4.957280 3.771768 2.460625 2.429771 25 C 4.163202 3.773699 2.491628 3.730146 1.405298 26 C 3.876203 6.263404 5.776073 10.311098 6.779708 27 C 4.903587 7.279151 6.600976 10.574860 7.415878 28 C 6.160242 8.572541 7.957189 11.920331 8.801582 29 C 6.600863 9.015116 8.588133 12.955002 9.583078 30 C 5.881033 8.222844 7.977936 12.750140 9.107275 31 C 4.529835 6.853032 6.613870 11.494472 7.765668 32 H 6.749087 7.917170 6.998751 8.720251 7.047892 33 H 5.728234 7.641493 7.203268 11.202728 8.036550 34 H 2.513318 4.260420 3.235755 7.105507 3.817623 35 H 2.123488 4.279245 4.344660 9.820722 5.712787 36 H 3.505951 1.079794 2.212348 6.627286 2.942506 37 H 4.849866 2.754243 2.735115 4.592701 2.164080 38 H 6.886387 5.087716 4.658343 2.677170 3.413844 39 H 6.188397 5.896061 4.641104 2.680397 3.412974 40 H 3.777199 4.040786 2.689336 4.604165 2.152935 41 H 4.935825 7.197788 6.344069 9.831144 6.973317 42 H 7.667111 10.083716 9.667047 13.976399 10.656375 43 H 6.514906 8.766083 8.664199 13.629545 9.868437 44 H 3.386472 5.126228 4.983390 9.831607 6.087694 45 H 2.561096 3.911563 3.503448 8.069087 4.428024 46 H 2.772681 4.832750 4.218032 8.602566 5.111572 47 H 2.706781 4.529418 4.431579 9.473357 5.616242 48 H 3.444926 5.739900 5.429820 10.267511 6.549875 21 22 23 24 25 21 C 0.000000 22 C 1.387761 0.000000 23 C 2.418519 1.405643 0.000000 24 C 2.792178 2.428768 1.404578 0.000000 25 C 2.418231 2.793760 2.419432 1.388828 0.000000 26 C 8.054381 9.094112 9.049845 7.936141 6.726439 27 C 8.747888 9.654950 9.412373 8.187213 7.103527 28 C 10.134320 11.043441 10.780742 9.537193 8.476346 29 C 10.877532 11.886559 11.752635 10.565706 9.423441 30 C 10.336399 11.444757 11.473393 10.380676 9.150096 31 C 8.972614 10.103688 10.189932 9.145959 7.884016 32 H 7.835996 8.254412 7.942096 7.153783 6.675524 33 H 9.071549 10.015841 10.043922 9.116233 8.073767 34 H 5.148932 6.027686 5.858756 4.727414 3.548905 35 H 6.822543 8.091676 8.418714 7.550938 6.174167 36 H 2.939840 4.264910 5.291657 5.297765 4.297549 37 H 1.084977 2.135776 3.396137 3.876867 3.406218 38 H 2.150587 1.084546 2.158893 3.410335 3.878264 39 H 3.876724 3.410630 2.158086 1.084559 2.150655 40 H 3.399141 3.877260 3.402141 2.146167 1.083518 41 H 8.323500 9.115627 8.740097 7.462159 6.480603 42 H 11.956515 12.954887 12.793597 11.587578 10.466862 43 H 11.049129 12.210053 12.324059 11.279340 10.016074 44 H 7.056025 8.206762 8.514587 7.730442 6.499591 45 H 5.378977 6.471484 6.760863 6.029289 4.842018 46 H 6.473692 7.459054 7.335649 6.169378 4.939261 47 H 6.822860 7.977584 8.128572 7.151645 5.838581 48 H 7.862334 8.963167 8.960160 7.837422 6.555255 26 27 28 29 30 26 C 0.000000 27 C 1.398001 0.000000 28 C 2.413112 1.389584 0.000000 29 C 2.832454 2.435899 1.389670 0.000000 30 C 2.450532 2.795529 2.389647 1.394593 0.000000 31 C 1.398303 2.385159 2.727733 2.398761 1.387517 32 H 5.613574 5.559288 6.379476 7.169701 7.212487 33 H 3.043431 3.474477 3.857116 3.891813 3.500309 34 H 3.210521 3.628363 5.017528 5.901079 5.656609 35 H 2.760841 4.045514 5.002390 5.054988 4.096578 36 H 7.316378 8.353750 9.641707 10.052917 9.215629 37 H 8.358428 9.190808 10.561009 11.189063 10.524291 38 H 10.072540 10.677716 12.066677 12.879194 12.391543 39 H 8.156707 8.223709 9.523457 10.646531 10.602993 40 H 5.906448 6.169259 7.522980 8.521122 8.339491 41 H 2.150449 1.081449 2.148977 3.409428 3.876811 42 H 3.915775 3.409221 2.147432 1.083646 2.170202 43 H 3.415505 3.878815 3.388972 2.170863 1.083973 44 H 2.733643 3.973710 4.903074 4.954853 4.024650 45 H 3.466022 4.491113 5.710675 6.128834 5.424203 46 H 3.342817 3.694909 4.799975 5.512447 5.283498 47 H 4.029726 4.760286 5.691090 6.022585 5.463329 48 H 2.684000 3.213219 3.975127 4.304676 3.919968 31 32 33 34 35 31 C 0.000000 32 H 6.485074 0.000000 33 H 3.046770 4.167452 0.000000 34 H 4.450350 4.856388 4.845056 0.000000 35 H 2.821580 7.141398 4.804687 3.538943 0.000000 36 H 7.849179 8.720767 8.573874 5.297146 5.226364 37 H 9.140746 8.326768 9.277123 5.688528 6.840865 38 H 11.036689 9.021425 10.868144 7.053376 8.963955 39 H 9.442646 7.171212 9.364251 4.998259 8.084826 40 H 7.129222 6.297254 7.466194 2.752591 5.625902 41 H 3.373407 5.184369 4.020050 3.191381 4.534359 42 H 3.394547 7.942935 4.654252 6.953854 6.063726 43 H 2.135922 8.013998 4.050929 6.574104 4.562608 44 H 2.792053 5.177609 2.741528 3.623966 2.605269 45 H 4.101867 4.599789 3.821358 2.525768 3.063431 46 H 4.281950 7.317162 6.163211 2.697974 3.063316 47 H 4.465165 8.551847 6.812284 3.958255 2.528233 48 H 3.114474 7.831838 5.679163 3.790924 2.480847 36 37 38 39 40 36 H 0.000000 37 H 2.319830 0.000000 38 H 4.727614 2.462024 0.000000 39 H 6.312019 4.961362 4.304715 0.000000 40 H 4.766748 4.301881 4.961774 2.477297 0.000000 41 H 8.273472 8.877580 10.160464 7.394673 5.500423 42 H 11.117506 12.272626 13.951913 11.628424 9.545631 43 H 9.708695 11.152104 13.124321 11.555818 9.249232 44 H 6.016992 7.076736 9.016893 8.239932 6.055399 45 H 4.817040 5.496043 7.296321 6.593932 4.524249 46 H 5.846394 6.912895 8.486338 6.391142 4.055053 47 H 5.425481 7.014664 8.910743 7.564419 5.173532 48 H 6.740417 8.146950 9.955344 8.097596 5.711992 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960189 2.535915 0.000000 44 H 4.462496 5.951771 4.498953 0.000000 45 H 4.572029 7.184429 6.067806 1.775081 0.000000 46 H 3.533055 6.475194 6.117746 4.772053 4.395175 47 H 4.927717 6.944555 6.044589 4.952577 4.849720 48 H 3.563782 5.208074 4.622096 4.450440 4.753412 46 47 48 46 H 0.000000 47 H 1.778626 0.000000 48 H 1.773141 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320799 0.0727552 0.0650960 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8486517553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7900063113 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000554 0.000232 -0.000353 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120204 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002208 0.000004865 -0.000022271 2 9 0.000001980 0.000001604 -0.000003178 3 9 0.000005385 -0.000000555 -0.000003300 4 8 0.000001659 0.000009409 0.000008214 5 7 -0.000003717 0.000013935 -0.000004145 6 7 0.000004492 -0.000006013 -0.000012111 7 7 0.000004962 0.000002473 -0.000000143 8 7 -0.000007226 -0.000000920 0.000000553 9 7 0.027138107 -0.015854802 0.024749382 10 6 -0.000002005 0.000000285 -0.000001347 11 6 -0.000006190 0.000002614 0.000007597 12 6 -0.000004170 -0.000002778 -0.000002210 13 6 0.000001055 -0.000016793 0.000004436 14 6 -0.000007154 -0.000000467 -0.000005682 15 6 -0.000001192 0.000004092 -0.000003140 16 6 -0.000021921 0.000011488 0.000000464 17 6 0.000026229 -0.000001410 -0.000003146 18 6 -0.000037132 0.000006522 -0.000007108 19 6 -0.026548444 0.015512856 -0.024212181 20 6 0.000076351 -0.000038975 0.000069927 21 6 -0.000062611 0.000037136 -0.000128320 22 6 0.000403217 -0.000164629 -0.000155708 23 6 -0.000764186 0.000446293 -0.000701324 24 6 -0.000074367 -0.000029314 0.000460053 25 6 -0.000116991 0.000069196 -0.000039640 26 6 0.000017746 0.000003919 0.000004323 27 6 -0.000002829 -0.000002742 -0.000002326 28 6 -0.000004768 0.000001619 0.000003288 29 6 0.000001913 0.000000564 -0.000000021 30 6 -0.000001189 -0.000001252 -0.000000446 31 6 -0.000001118 0.000000127 0.000001079 32 1 -0.000000445 0.000000786 0.000000645 33 1 -0.000001276 0.000001443 0.000001768 34 1 -0.000009923 -0.000014311 0.000005459 35 1 0.000005250 0.000004488 -0.000002448 36 1 0.000003096 0.000002768 -0.000001730 37 1 -0.000010971 0.000003523 -0.000010684 38 1 -0.000008427 0.000000527 0.000017765 39 1 0.000015236 -0.000004142 -0.000010543 40 1 -0.000011496 0.000004027 -0.000005418 41 1 0.000000300 0.000000976 0.000001588 42 1 0.000000038 -0.000000629 -0.000000533 43 1 0.000000225 0.000000093 -0.000000213 44 1 -0.000009686 -0.000011637 0.000001718 45 1 0.000012235 0.000004812 0.000002587 46 1 0.000003402 0.000002757 -0.000003414 47 1 0.000003793 -0.000002531 0.000004897 48 1 -0.000005033 -0.000001297 -0.000003014 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138107 RMS 0.004665067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004869 RMS 0.002481829 Search for a local minimum. Step number 224 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312013 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 -0.00002 0.00000 -0.00002 -0.00002 3.31651 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58097 -0.00000 0.00000 -0.00000 -0.00000 2.58096 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55920 -0.00000 0.00000 -0.00000 -0.00000 2.55920 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50379 0.00000 0.00000 0.00000 0.00000 2.50379 R11 2.57879 -0.00000 0.00000 -0.00000 -0.00000 2.57879 R12 2.49801 0.00000 0.00000 0.00000 0.00000 2.49801 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61739 0.00000 0.00000 0.00000 0.00000 2.61740 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94979 -0.00000 0.00000 -0.00000 -0.00000 2.94979 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84910 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78237 0.00005 0.00000 0.00007 0.00007 2.78243 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65638 -0.00012 0.00000 -0.00014 -0.00014 2.65623 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86817 -0.00001 0.00000 -0.00001 -0.00001 1.86816 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10183 0.00000 0.00000 0.00001 0.00001 2.10183 A5 2.26491 -0.00000 0.00000 -0.00000 -0.00000 2.26491 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96724 0.00001 0.00000 0.00002 0.00002 1.96725 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95476 0.00000 0.00000 0.00000 0.00000 1.95476 A16 1.90929 -0.00000 0.00000 -0.00000 -0.00000 1.90929 A17 1.85681 0.00000 0.00000 0.00000 0.00000 1.85681 A18 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A19 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91595 A20 1.90114 0.00000 0.00000 0.00000 0.00000 1.90115 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A23 1.86773 0.00000 0.00000 0.00000 0.00000 1.86773 A24 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A25 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90700 A26 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92622 -0.00001 0.00000 -0.00001 -0.00001 1.92621 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91502 0.00000 0.00000 0.00001 0.00001 1.91503 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16305 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93159 0.00001 0.00000 0.00002 0.00002 1.93161 A43 2.11020 -0.00001 0.00000 -0.00001 -0.00001 2.11019 A44 2.24109 -0.00001 0.00000 -0.00001 -0.00001 2.24108 A45 1.98854 -0.00002 0.00000 -0.00002 -0.00002 1.98851 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21064 0.00001 0.00000 0.00001 0.00001 2.21065 A48 2.11818 0.00003 0.00000 0.00004 0.00004 2.11822 A49 2.09338 0.00004 0.00000 0.00005 0.00005 2.09343 A50 2.07162 -0.00007 0.00000 -0.00009 -0.00009 2.07153 A51 2.11034 -0.00002 0.00000 -0.00003 -0.00003 2.11031 A52 2.09627 -0.00000 0.00000 -0.00000 -0.00000 2.09627 A53 2.07639 0.00003 0.00000 0.00003 0.00003 2.07642 A54 2.09346 0.00007 0.00000 0.00009 0.00009 2.09354 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09968 0.00001 0.00000 0.00001 0.00001 2.09969 A59 2.08736 -0.00002 0.00000 -0.00002 -0.00002 2.08734 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08864 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10876 -0.00002 0.00000 -0.00003 -0.00003 2.10873 A64 2.08064 -0.00000 0.00000 -0.00000 -0.00000 2.08064 A65 2.09376 0.00002 0.00000 0.00003 0.00003 2.09380 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 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0.00000 -0.00000 -0.00000 0.01296 D29 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 D30 0.90329 0.00002 0.00000 0.00002 0.00002 0.90330 D31 3.02394 0.00001 0.00000 0.00002 0.00002 3.02395 D32 -1.14127 0.00002 0.00000 0.00002 0.00002 -1.14125 D33 3.03354 0.00001 0.00000 0.00002 0.00002 3.03356 D34 -1.12899 0.00001 0.00000 0.00001 0.00001 -1.12897 D35 0.98899 0.00001 0.00000 0.00002 0.00002 0.98901 D36 -1.15524 0.00001 0.00000 0.00002 0.00002 -1.15522 D37 0.96542 0.00001 0.00000 0.00001 0.00001 0.96543 D38 3.08340 0.00001 0.00000 0.00002 0.00002 3.08341 D39 -1.01850 -0.00000 0.00000 -0.00000 -0.00000 -1.01851 D40 1.10909 -0.00000 0.00000 -0.00000 -0.00000 1.10909 D41 -3.10801 -0.00000 0.00000 -0.00000 -0.00000 -3.10802 D42 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13515 D43 -1.00755 -0.00000 0.00000 -0.00000 -0.00000 -1.00755 D44 1.05853 -0.00000 0.00000 -0.00000 -0.00000 1.05853 D45 1.04313 -0.00000 0.00000 -0.00000 -0.00000 1.04312 D46 -3.11246 -0.00000 0.00000 -0.00000 -0.00000 -3.11247 D47 -1.04638 -0.00000 0.00000 -0.00000 -0.00000 -1.04639 D48 -0.03479 0.00000 0.00000 0.00000 0.00000 -0.03478 D49 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D50 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 D51 -1.06396 0.00000 0.00000 0.00000 0.00000 -1.06396 D52 -2.13114 0.00000 0.00000 0.00000 0.00000 -2.13113 D53 1.04662 0.00000 0.00000 0.00000 0.00000 1.04662 D54 0.99821 -0.00001 0.00000 -0.00001 -0.00001 0.99820 D55 3.09715 -0.00001 0.00000 -0.00001 -0.00001 3.09714 D56 -1.08915 -0.00001 0.00000 -0.00001 -0.00001 -1.08916 D57 -1.13590 -0.00000 0.00000 -0.00000 -0.00000 -1.13590 D58 0.96304 -0.00000 0.00000 -0.00000 -0.00000 0.96304 D59 3.05992 -0.00000 0.00000 -0.00000 -0.00000 3.05992 D60 3.07489 -0.00000 0.00000 -0.00000 -0.00000 3.07489 D61 -1.10935 -0.00000 0.00000 -0.00001 -0.00001 -1.10936 D62 0.98753 -0.00000 0.00000 -0.00001 -0.00001 0.98752 D63 2.35472 0.00000 0.00000 0.00001 0.00001 2.35473 D64 -0.79610 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00899 D84 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D85 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D86 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D87 -3.11406 0.00000 0.00000 0.00000 0.00000 -3.11406 D88 0.01746 -0.00000 0.00000 -0.00000 -0.00000 0.01746 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D91 0.00962 -0.00000 0.00000 -0.00000 -0.00000 0.00962 D92 -3.12909 -0.00000 0.00000 -0.00000 -0.00000 -3.12909 D93 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D94 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D95 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D96 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D97 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.10838 -0.00000 0.00000 -0.00000 -0.00000 -3.10838 D102 0.02086 -0.00000 0.00000 -0.00000 -0.00000 0.02086 D103 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02603 0.00000 0.00000 0.00000 0.00000 -0.02602 D106 3.10581 0.00000 0.00000 0.00000 0.00000 3.10581 D107 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D108 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D111 0.01288 0.00000 0.00000 0.00000 0.00000 0.01288 D112 -3.12682 -0.00000 0.00000 -0.00000 -0.00000 -3.12682 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D115 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D116 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D119 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D120 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D121 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D122 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032641 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.383504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012778 7.923657 6.659021 2 9 0 -2.049968 10.793091 2.835015 3 9 0 2.376218 9.527355 -0.065067 4 8 0 1.080556 8.396798 4.427871 5 7 0 1.116926 11.147613 5.105874 6 7 0 2.113332 10.853282 5.984819 7 7 0 2.783582 12.457054 4.519293 8 7 0 -0.512391 7.355082 6.481860 9 7 0 3.796891 4.317758 12.037859 10 6 0 3.082190 11.666699 5.590930 11 6 0 1.543101 12.096606 4.238792 12 6 0 -0.120167 10.396328 5.121758 13 6 0 -0.069735 9.166433 4.161857 14 6 0 -1.365198 8.293052 4.345922 15 6 0 -1.340581 7.064391 3.416814 16 6 0 -1.496206 7.844455 5.779345 17 6 0 -2.218426 7.247999 8.039349 18 6 0 -0.891691 7.016803 7.770313 19 6 0 3.000805 4.783044 11.311645 20 6 0 0.107174 6.452582 8.693291 21 6 0 -0.130762 6.385677 10.077008 22 6 0 0.811169 5.838216 10.936750 23 6 0 2.025820 5.348515 10.426827 24 6 0 2.278120 5.420377 9.047195 25 6 0 1.327660 5.966625 8.194378 26 6 0 0.044476 9.657259 2.719123 27 6 0 1.171728 9.351294 1.950949 28 6 0 1.279318 9.837809 0.653770 29 6 0 0.299428 10.633470 0.072460 30 6 0 -0.830057 10.947135 0.827952 31 6 0 -0.934507 10.457416 2.121965 32 1 0 4.036535 11.696410 6.098065 33 1 0 0.923209 12.480258 3.440920 34 1 0 0.968500 8.013612 5.317600 35 1 0 -2.229153 8.914329 4.097868 36 1 0 -2.764757 7.040717 8.947372 37 1 0 -1.051988 6.782452 10.490646 38 1 0 0.620157 5.793855 12.003433 39 1 0 3.216515 5.045977 8.652816 40 1 0 1.520940 6.016310 7.129394 41 1 0 1.961493 8.745883 2.374362 42 1 0 0.425482 10.994244 -0.941562 43 1 0 -1.629026 11.563315 0.431761 44 1 0 -0.947060 11.054109 4.849499 45 1 0 -0.261089 10.057474 6.148373 46 1 0 -0.443867 6.472995 3.611520 47 1 0 -2.221939 6.439145 3.582736 48 1 0 -1.329343 7.378051 2.370214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876851 0.000000 3 F 8.765072 5.440927 0.000000 4 O 4.685860 4.252011 4.810758 0.000000 5 N 5.464487 3.913018 5.563244 2.833372 0.000000 6 N 5.942579 5.220915 6.199057 3.086264 1.360882 7 N 7.663414 5.382265 5.455771 4.403900 2.199194 8 N 2.570331 5.242474 7.478307 2.800272 4.351012 9 N 9.397127 12.681011 13.252887 9.051461 10.093639 10 C 7.231861 5.890442 6.088143 4.006432 2.089735 11 C 6.635289 4.071841 5.081175 3.733401 1.354269 12 C 4.104203 3.018402 5.821529 2.433380 1.447439 13 C 4.054852 2.885802 4.896921 1.409351 2.494876 14 C 2.863809 3.000325 5.914264 2.449325 3.858366 15 C 3.747865 3.839912 5.657232 2.942694 5.056182 16 C 1.755020 4.203592 7.210060 2.961633 4.265311 17 C 1.729975 6.299297 9.591025 5.024519 5.910739 18 C 2.560541 6.321323 8.852981 4.118988 5.310120 19 C 8.226393 11.553538 12.342130 8.008303 9.086712 20 C 4.004550 7.603465 9.555712 4.787615 5.994371 21 C 4.728005 8.692244 10.909480 6.117568 6.996066 22 C 6.104965 9.918417 11.708932 6.998886 7.891914 23 C 6.798175 10.192696 11.298907 6.795073 7.922636 24 C 6.321661 9.283835 9.995509 5.624179 7.048661 25 C 5.002670 7.964039 9.055203 4.489251 6.035388 26 C 5.279676 2.385423 3.633952 2.362635 3.011293 27 C 6.458653 3.638637 2.355018 2.656035 3.630884 28 C 7.625556 4.093231 1.347701 4.044732 4.643618 29 C 7.854717 3.629993 2.357003 4.958071 5.125222 30 C 6.921492 2.353766 3.618488 4.807711 4.704418 31 C 5.596787 1.365786 4.075417 3.691047 3.686253 32 H 8.015057 6.964840 6.741339 4.734427 3.132050 33 H 6.827208 3.471806 4.808619 4.203983 2.141387 34 H 4.202152 4.795820 5.765950 0.975195 3.144650 35 H 2.855696 2.270827 6.238211 3.366143 4.147274 36 H 2.465288 7.207783 10.669444 6.086976 6.833093 37 H 4.452909 8.699993 11.432854 6.626545 7.263236 38 H 6.804191 10.778768 12.754272 8.023492 8.745618 39 H 7.145653 9.726869 9.838208 5.800042 7.363358 40 H 4.941035 7.349199 8.051038 3.627518 5.530655 41 H 6.616475 4.527150 2.594901 2.261594 3.734001 42 H 8.889264 4.520050 2.593334 6.000556 6.088769 43 H 7.344430 2.558528 4.520393 5.773869 5.436947 44 H 4.164288 2.311425 6.126019 3.369021 2.081948 45 H 3.519337 3.836609 6.770764 2.741894 2.043070 46 H 4.241579 4.673943 5.549710 2.586757 5.149876 47 H 3.506100 4.421029 6.632235 3.931047 5.969727 48 H 4.639559 3.521057 4.927604 3.328575 5.260957 6 7 8 9 10 6 N 0.000000 7 N 2.273563 0.000000 8 N 4.402143 6.383198 0.000000 9 N 9.065689 11.126714 7.659267 0.000000 10 C 1.324946 1.364637 5.683732 9.802072 0.000000 11 C 2.218024 1.321891 5.633689 11.243464 2.093297 12 C 2.437662 3.611275 3.354533 10.006238 3.476931 13 C 3.306724 4.370053 2.976466 10.024562 4.269450 14 C 4.619624 5.880591 2.483807 10.080477 5.719336 15 C 5.734096 6.877863 3.188245 10.404807 6.743065 16 C 4.703618 6.417195 1.304188 8.923198 5.967140 17 C 5.998606 8.033998 2.312530 7.794770 7.322308 18 C 5.190060 7.326193 1.385068 6.890543 6.493302 19 C 8.124683 10.250545 6.502672 1.173725 8.950860 20 C 5.543162 7.787112 2.467548 5.418267 6.757395 21 C 6.460763 8.731736 3.743057 4.852595 7.637875 22 C 7.167156 9.427788 4.888633 3.526864 8.228398 23 C 7.074005 9.273860 5.102116 2.606641 8.026285 24 C 6.238730 8.382852 4.255700 3.530793 7.183928 25 C 5.420226 7.599449 2.871641 4.856769 6.507469 26 C 4.046654 4.310704 4.446156 11.376718 4.638193 27 C 4.406211 4.340531 5.229750 11.574702 4.718096 28 C 5.490615 4.905662 6.583372 12.899869 5.565136 29 C 6.188259 5.410250 7.244810 13.974663 6.266166 30 C 5.938487 5.381843 6.706000 13.820973 6.205595 31 C 4.936362 4.854886 5.367619 12.585963 5.443339 32 H 2.102950 2.154296 6.299773 9.475393 1.081130 33 H 3.245746 2.150445 6.129901 12.198024 3.153668 34 H 3.133615 4.865798 1.995546 8.174412 4.229354 35 H 5.116376 6.152724 3.325949 10.976571 6.165642 36 H 6.863535 8.929090 3.354210 7.747312 8.176319 37 H 6.847874 9.086791 4.085270 5.655105 8.059436 38 H 8.003192 10.251390 5.848749 3.503096 9.037262 39 H 6.485369 8.496912 4.893849 3.510790 7.295694 40 H 5.005725 7.063291 2.519136 5.670807 6.060633 41 H 4.183250 4.364556 4.992591 10.787035 4.487030 42 H 7.130461 6.125471 8.320475 14.980228 7.084049 43 H 6.733932 6.080937 7.453844 14.718702 6.987365 44 H 3.270363 3.999372 4.066489 10.934167 4.142444 45 H 2.509568 4.204986 2.734463 9.170473 3.752047 46 H 5.599886 6.859259 3.003602 9.676377 6.582226 47 H 6.636955 7.883375 3.488039 10.593191 7.713231 48 H 6.082319 6.879750 4.192085 11.362527 6.944576 11 12 13 14 15 11 C 0.000000 12 C 2.537131 0.000000 13 C 3.345605 1.560960 0.000000 14 C 4.789229 2.564332 1.573182 0.000000 15 C 5.857855 3.936757 2.566851 1.540603 0.000000 16 C 5.448989 2.972871 2.529568 1.507681 2.492844 17 C 7.218193 4.777762 4.830342 3.932115 4.708731 18 C 6.648629 4.362486 4.279892 3.685034 4.376839 19 C 10.278052 8.919872 8.930945 8.938872 9.294113 20 C 7.332085 5.325474 5.284901 4.945182 5.505590 21 C 8.336744 6.374946 6.536462 6.165002 6.803124 22 C 9.195968 7.447006 7.599486 7.362187 7.917257 23 C 9.168507 7.630821 7.630051 7.559543 7.963489 24 C 8.260329 6.776498 6.588769 6.605149 6.891950 25 C 7.298613 5.582067 5.334108 5.241599 5.581193 26 C 3.241248 2.519124 1.528213 2.548473 3.021278 27 C 3.592893 3.579821 2.542346 3.645788 3.700052 28 C 4.245483 4.715233 3.818032 4.797054 4.710640 29 C 4.587571 5.072248 4.360234 5.148884 5.158745 30 C 4.311263 4.386810 3.855375 4.439217 4.694523 31 C 3.647800 3.108961 2.564298 3.133042 3.654333 32 H 3.135963 4.463357 5.197223 6.620541 7.586704 33 H 1.080766 2.873432 3.533712 4.856802 5.870003 34 H 4.262023 2.626954 1.934598 2.543303 3.137812 35 H 4.937272 2.773536 2.175027 1.092673 2.162329 36 H 8.141891 5.734920 5.889224 4.969954 5.711034 37 H 8.605836 6.538605 6.833868 6.335427 7.085328 38 H 10.043215 8.311937 8.563910 8.296089 8.898808 39 H 8.485005 7.226900 6.924327 7.077071 7.228889 40 H 6.732465 5.090029 4.610835 4.610972 4.803127 41 H 3.857266 3.821709 2.738227 3.893453 3.849391 42 H 5.412979 6.117114 5.443439 6.201650 6.128472 43 H 4.984002 5.063061 4.700006 5.107336 5.406854 44 H 2.767791 1.091124 2.192230 2.837581 4.257382 45 H 3.325607 1.090238 2.185592 2.753375 4.193479 46 H 5.997209 4.216414 2.774429 2.168133 1.091675 47 H 6.827357 4.737650 3.522139 2.180235 1.093276 48 H 5.831577 4.259472 2.827527 2.177599 1.092649 16 17 18 19 20 16 C 0.000000 17 C 2.446421 0.000000 18 C 2.239286 1.373338 0.000000 19 C 7.758975 6.635081 5.716837 0.000000 20 C 3.605443 2.543372 1.472400 4.244554 0.000000 21 C 4.739449 3.042038 2.509616 3.728199 1.405617 22 C 5.995648 4.422767 3.783532 2.459358 2.430259 23 C 6.342986 5.227017 4.283937 1.432919 2.811638 24 C 5.549823 4.957306 3.771830 2.460935 2.429754 25 C 4.163274 3.773683 2.491630 3.730634 1.405225 26 C 3.876199 6.263390 5.776066 10.311609 6.779717 27 C 4.903576 7.279122 6.600951 10.575305 7.415861 28 C 6.160236 8.572520 7.957169 11.920758 8.801567 29 C 6.600866 9.015115 8.588130 12.955470 9.583085 30 C 5.881043 8.222859 7.977950 12.750660 9.107303 31 C 4.529845 6.853045 6.613886 11.495015 7.765701 32 H 6.749100 7.917163 6.998753 8.720595 7.047894 33 H 5.728216 7.641462 7.203252 11.203205 8.036553 34 H 2.513285 4.260350 3.235698 7.106012 3.817590 35 H 2.123489 4.279256 4.344682 9.821331 5.712839 36 H 3.505939 1.079791 2.212333 6.627864 2.942524 37 H 4.849901 2.754300 2.735110 4.593125 2.164013 38 H 6.886453 5.087834 4.658389 2.677273 3.413812 39 H 6.188543 5.896086 4.641155 2.680492 3.412943 40 H 3.777290 4.040784 2.689340 4.604581 2.152869 41 H 4.935804 7.197739 6.344026 9.831545 6.973277 42 H 7.667115 10.083718 9.667045 13.976852 10.656379 43 H 6.514923 8.766113 8.664225 13.630088 9.868478 44 H 3.386451 5.126206 4.983379 9.832152 6.087709 45 H 2.561083 3.911535 3.503431 8.069630 4.428032 46 H 2.772686 4.832738 4.218037 8.603118 5.111601 47 H 2.706783 4.529421 4.431597 9.473952 5.616291 48 H 3.444931 5.739902 5.429836 10.268078 6.549915 21 22 23 24 25 21 C 0.000000 22 C 1.387841 0.000000 23 C 2.418454 1.405420 0.000000 24 C 2.791958 2.428364 1.404351 0.000000 25 C 2.418035 2.793538 2.419362 1.388905 0.000000 26 C 8.054342 9.094080 9.049845 7.936298 6.726497 27 C 8.747811 9.654861 9.412344 8.187364 7.103571 28 C 10.134246 11.043350 10.780708 9.537342 8.476389 29 C 10.877489 11.886510 11.752620 10.565861 9.423495 30 C 10.336389 11.444757 11.473403 10.380837 9.150162 31 C 8.972612 10.103703 10.189952 9.146121 7.884085 32 H 7.835957 8.254350 7.942098 7.153878 6.675550 33 H 9.071517 10.015824 10.043923 9.116360 8.073807 34 H 5.148836 6.027599 5.858743 4.727563 3.548944 35 H 6.822568 8.091744 8.418761 7.551096 6.174243 36 H 2.939913 4.265077 5.291688 5.297743 4.297505 37 H 1.084981 2.135871 3.396049 3.876650 3.406045 38 H 2.150639 1.084559 2.158681 3.409937 3.878055 39 H 3.876516 3.410232 2.157869 1.084571 2.150705 40 H 3.398967 3.877041 3.402046 2.146257 1.083521 41 H 8.323392 9.115495 8.740047 7.462301 6.480633 42 H 11.956470 12.954832 12.793577 11.587732 10.466914 43 H 11.049141 12.210082 12.324081 11.279503 10.016145 44 H 7.056022 8.206798 8.514599 7.730548 6.499620 45 H 5.378963 6.471509 6.760873 6.029379 4.842035 46 H 6.473654 7.459025 7.335681 6.169586 4.939364 47 H 6.822862 7.977617 8.128622 7.151835 5.838679 48 H 7.862320 8.963170 8.960198 7.837625 6.555355 26 27 28 29 30 26 C 0.000000 27 C 1.398000 0.000000 28 C 2.413114 1.389584 0.000000 29 C 2.832457 2.435898 1.389669 0.000000 30 C 2.450534 2.795527 2.389646 1.394593 0.000000 31 C 1.398304 2.385158 2.727733 2.398762 1.387518 32 H 5.613548 5.559250 6.379419 7.169639 7.212435 33 H 3.043433 3.474505 3.857143 3.891818 3.500287 34 H 3.210526 3.628365 5.017530 5.901085 5.656616 35 H 2.760847 4.045516 5.002400 5.055005 4.096599 36 H 7.316362 8.353719 9.641685 10.052917 9.215646 37 H 8.358428 9.190772 10.560981 11.189068 10.524329 38 H 10.072523 10.677643 12.066603 12.879164 12.391562 39 H 8.156866 8.223864 9.523609 10.646689 10.603156 40 H 5.906517 6.169309 7.523028 8.521184 8.339568 41 H 2.150447 1.081449 2.148978 3.409428 3.876809 42 H 3.915777 3.409221 2.147432 1.083647 2.170202 43 H 3.415507 3.878814 3.388971 2.170863 1.083973 44 H 2.733648 3.973718 4.903089 4.954873 4.024671 45 H 3.466020 4.491105 5.710671 6.128839 5.424214 46 H 3.342811 3.694895 4.799961 5.512438 5.283495 47 H 4.029729 4.760285 5.691094 6.022597 5.463345 48 H 2.684009 3.213227 3.975135 4.304685 3.919977 31 32 33 34 35 31 C 0.000000 32 H 6.485039 0.000000 33 H 3.046742 4.167450 0.000000 34 H 4.450358 4.856435 4.845091 0.000000 35 H 2.821599 7.141401 4.804666 3.538930 0.000000 36 H 7.849192 8.720756 8.573838 5.297073 5.226373 37 H 9.140786 8.326753 9.277124 5.688456 6.840922 38 H 11.036720 9.021372 10.868139 7.053300 8.964033 39 H 9.442810 7.171293 9.364382 4.998410 8.084986 40 H 7.129304 6.297253 7.466241 2.752636 5.625999 41 H 3.373406 5.184339 4.020092 3.191379 4.534354 42 H 3.394548 7.942864 4.654258 6.953858 6.063745 43 H 2.135922 8.013944 4.050892 6.574113 4.562634 44 H 2.792067 5.177613 2.741514 3.623963 2.605259 45 H 4.101878 4.599805 3.821353 2.525756 3.063434 46 H 4.281951 7.317169 6.163213 2.697960 3.063313 47 H 4.465179 8.551853 6.812276 3.958232 2.528230 48 H 3.114484 7.831841 5.679165 3.790924 2.480846 36 37 38 39 40 36 H 0.000000 37 H 2.319908 0.000000 38 H 4.727772 2.462097 0.000000 39 H 6.312002 4.961157 4.304304 0.000000 40 H 4.766723 4.301737 4.961568 2.477365 0.000000 41 H 8.273420 8.877510 10.160347 7.394820 5.500453 42 H 11.117509 12.272632 13.951877 11.628579 9.545690 43 H 9.708728 11.152165 13.124370 11.555982 9.249316 44 H 6.016967 7.076765 9.016941 8.240038 6.055441 45 H 4.817008 5.496055 7.296353 6.594017 4.524272 46 H 5.846379 6.912883 8.486318 6.391358 4.055178 47 H 5.425482 7.014689 8.910783 7.564616 5.173656 48 H 6.740416 8.146968 9.955358 8.097808 5.712114 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.462498 5.951794 4.498975 0.000000 45 H 4.572012 7.184434 6.067822 1.775080 0.000000 46 H 3.533035 6.475184 6.117747 4.772043 4.395170 47 H 4.927708 6.944569 6.044610 4.952564 4.849714 48 H 3.563788 5.208082 4.622104 4.450438 4.753416 46 47 48 46 H 0.000000 47 H 1.778626 0.000000 48 H 1.773142 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319384 0.0727028 0.0650450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9765099219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9178786510 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000518 -0.000242 0.000369 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157202 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000607 -0.000010615 0.000010244 2 9 -0.000000802 -0.000000334 0.000001928 3 9 -0.000002133 0.000001139 0.000002453 4 8 -0.000003058 -0.000000191 0.000021219 5 7 -0.000010223 0.000010972 -0.000004897 6 7 0.000005826 -0.000010479 -0.000007436 7 7 -0.000003320 -0.000001695 -0.000000467 8 7 0.000000794 -0.000011830 -0.000004820 9 7 -0.015868195 0.009272672 -0.014472698 10 6 0.000000560 -0.000000412 0.000001041 11 6 -0.000002845 0.000008578 0.000003269 12 6 0.000002058 0.000001565 -0.000004066 13 6 0.000005709 -0.000007657 0.000002156 14 6 -0.000008093 0.000003493 -0.000008626 15 6 -0.000002838 -0.000001586 -0.000000413 16 6 0.000009569 0.000002396 0.000002001 17 6 -0.000012383 0.000010533 0.000004379 18 6 0.000021367 -0.000008012 0.000002727 19 6 0.015522928 -0.009071097 0.014159648 20 6 -0.000044140 0.000025418 -0.000040613 21 6 0.000029836 -0.000036857 0.000072438 22 6 -0.000235856 0.000098035 0.000091336 23 6 0.000446501 -0.000261603 0.000410332 24 6 0.000043208 0.000016785 -0.000268717 25 6 0.000076164 -0.000022378 0.000025729 26 6 0.000014559 0.000003355 0.000001211 27 6 -0.000001357 -0.000004648 -0.000000947 28 6 0.000003456 -0.000000380 -0.000001593 29 6 0.000000226 0.000001110 0.000000636 30 6 -0.000000241 -0.000001617 -0.000000817 31 6 0.000001370 -0.000000143 -0.000000763 32 1 -0.000000768 0.000000718 0.000000693 33 1 -0.000001127 0.000002038 0.000001491 34 1 -0.000001585 -0.000004523 -0.000009591 35 1 0.000004601 0.000005934 -0.000002167 36 1 -0.000001239 0.000003849 0.000002262 37 1 0.000004196 -0.000006550 0.000006047 38 1 0.000004027 -0.000000758 -0.000010453 39 1 -0.000008638 0.000003356 0.000006601 40 1 0.000006437 -0.000004117 0.000003293 41 1 0.000001170 0.000001327 0.000000031 42 1 0.000000012 -0.000000689 -0.000000128 43 1 0.000000414 0.000000019 -0.000000046 44 1 -0.000010386 -0.000011982 0.000001233 45 1 0.000013296 0.000007502 0.000004838 46 1 0.000003438 0.000003001 -0.000004395 47 1 0.000003408 -0.000004017 0.000003099 48 1 -0.000005298 0.000000374 0.000001323 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868195 RMS 0.002727929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393107 RMS 0.001451268 Search for a local minimum. Step number 225 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311989 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 0.00001 0.00000 0.00002 0.00002 3.31653 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58096 0.00000 0.00000 0.00000 0.00000 2.58097 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55920 0.00000 0.00000 0.00000 0.00000 2.55920 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57879 0.00000 0.00000 0.00000 0.00000 2.57879 R12 2.49801 -0.00000 0.00000 -0.00000 -0.00000 2.49801 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46455 R14 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61739 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94979 0.00000 0.00000 0.00000 0.00000 2.94979 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84910 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78243 -0.00003 0.00000 -0.00007 -0.00007 2.78237 R32 2.70782 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65623 0.00007 0.00000 0.00015 0.00015 2.65638 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86816 0.00000 0.00000 0.00001 0.00001 1.86816 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A5 2.26491 0.00000 0.00000 0.00000 0.00000 2.26491 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96725 -0.00001 0.00000 -0.00001 -0.00001 1.96724 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01419 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95476 0.00000 0.00000 0.00000 0.00000 1.95476 A16 1.90929 0.00000 0.00000 0.00000 0.00000 1.90929 A17 1.85681 -0.00000 0.00000 -0.00000 -0.00000 1.85681 A18 1.92413 -0.00000 0.00000 -0.00000 -0.00000 1.92413 A19 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A20 1.90115 0.00000 0.00000 0.00000 0.00000 1.90115 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A23 1.86773 0.00000 0.00000 0.00000 0.00000 1.86773 A24 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A25 1.90700 0.00000 0.00000 0.00000 0.00000 1.90700 A26 1.92869 -0.00000 0.00000 -0.00001 -0.00001 1.92869 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92621 0.00000 0.00000 0.00001 0.00001 1.92622 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91503 -0.00000 0.00000 -0.00001 -0.00001 1.91502 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16305 A42 1.93161 -0.00001 0.00000 -0.00002 -0.00002 1.93159 A43 2.11019 0.00000 0.00000 0.00001 0.00001 2.11020 A44 2.24108 0.00000 0.00000 0.00001 0.00001 2.24109 A45 1.98851 0.00001 0.00000 0.00002 0.00002 1.98853 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21065 -0.00001 0.00000 -0.00001 -0.00001 2.21064 A48 2.11822 -0.00002 0.00000 -0.00004 -0.00004 2.11818 A49 2.09343 -0.00002 0.00000 -0.00005 -0.00005 2.09338 A50 2.07153 0.00004 0.00000 0.00009 0.00009 2.07162 A51 2.11031 0.00001 0.00000 0.00003 0.00003 2.11034 A52 2.09627 0.00000 0.00000 0.00000 0.00000 2.09627 A53 2.07642 -0.00002 0.00000 -0.00003 -0.00003 2.07638 A54 2.09354 -0.00004 0.00000 -0.00009 -0.00009 2.09346 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09969 -0.00000 0.00000 -0.00001 -0.00001 2.09968 A59 2.08734 0.00001 0.00000 0.00002 0.00002 2.08736 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09476 A61 2.08864 0.00002 0.00000 0.00004 0.00004 2.08867 A62 2.09970 0.00002 0.00000 0.00005 0.00005 2.09975 A63 2.10873 0.00001 0.00000 0.00003 0.00003 2.10876 A64 2.08064 0.00000 0.00000 0.00000 0.00000 2.08064 A65 2.09380 -0.00001 0.00000 -0.00003 -0.00003 2.09376 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13487 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05064 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14454 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D2 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13280 D3 0.00752 -0.00000 0.00000 -0.00000 -0.00000 0.00752 D4 -3.10963 -0.00000 0.00000 -0.00001 -0.00001 -3.10963 D5 1.16489 0.00000 0.00000 0.00001 0.00001 1.16490 D6 -0.95067 0.00000 0.00000 0.00001 0.00001 -0.95067 D7 -3.04939 0.00001 0.00000 0.00001 0.00001 -3.04937 D8 0.01099 0.00000 0.00000 0.00000 0.00000 0.01099 D9 3.06142 -0.00000 0.00000 -0.00000 -0.00000 3.06141 D10 -0.01337 -0.00000 0.00000 -0.00000 -0.00000 -0.01337 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-1.04639 D48 -0.03478 0.00000 0.00000 0.00000 0.00000 -0.03478 D49 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D50 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 D51 -1.06396 0.00000 0.00000 0.00000 0.00000 -1.06396 D52 -2.13113 0.00000 0.00000 0.00000 0.00000 -2.13113 D53 1.04662 -0.00000 0.00000 -0.00000 -0.00000 1.04662 D54 0.99820 -0.00000 0.00000 -0.00001 -0.00001 0.99820 D55 3.09714 -0.00000 0.00000 -0.00000 -0.00000 3.09714 D56 -1.08916 -0.00000 0.00000 -0.00000 -0.00000 -1.08917 D57 -1.13590 -0.00001 0.00000 -0.00001 -0.00001 -1.13591 D58 0.96304 -0.00001 0.00000 -0.00001 -0.00001 0.96302 D59 3.05992 -0.00001 0.00000 -0.00001 -0.00001 3.05991 D60 3.07489 -0.00000 0.00000 -0.00001 -0.00001 3.07488 D61 -1.10936 -0.00000 0.00000 -0.00001 -0.00001 -1.10937 D62 0.98752 -0.00000 0.00000 -0.00001 -0.00001 0.98751 D63 2.35473 0.00000 0.00000 0.00001 0.00001 2.35474 D64 -0.79610 0.00000 0.00000 0.00000 0.00000 -0.79610 D65 -1.78733 0.00000 0.00000 0.00001 0.00001 -1.78732 D66 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-0.00000 -3.13895 D85 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D86 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D87 -3.11406 -0.00000 0.00000 -0.00000 -0.00000 -3.11406 D88 0.01746 -0.00000 0.00000 -0.00000 -0.00000 0.01746 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D91 0.00962 -0.00000 0.00000 -0.00000 -0.00000 0.00962 D92 -3.12909 -0.00000 0.00000 -0.00000 -0.00000 -3.12909 D93 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D94 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D95 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D96 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D97 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13945 -0.00000 0.00000 -0.00000 -0.00000 3.13945 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.10838 -0.00000 0.00000 -0.00000 -0.00000 -3.10838 D102 0.02086 -0.00000 0.00000 -0.00000 -0.00000 0.02086 D103 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02602 0.00000 0.00000 0.00000 0.00000 -0.02602 D106 3.10581 0.00000 0.00000 0.00000 0.00000 3.10581 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D111 0.01288 0.00000 0.00000 0.00000 0.00000 0.01288 D112 -3.12682 -0.00000 0.00000 -0.00000 -0.00000 -3.12682 D113 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D114 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D115 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D116 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D119 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D121 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D122 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D123 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032672 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.634747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012232 7.923212 6.659640 2 9 0 -2.049876 10.792715 2.835617 3 9 0 2.376115 9.527262 -0.064883 4 8 0 1.080935 8.396623 4.428179 5 7 0 1.117174 11.147457 5.106163 6 7 0 2.113701 10.853179 5.984992 7 7 0 2.783664 12.457030 4.519421 8 7 0 -0.511817 7.354787 6.482302 9 7 0 3.779602 4.328373 12.021258 10 6 0 3.082454 11.666675 5.591009 11 6 0 1.543181 12.096500 4.239050 12 6 0 -0.119855 10.396077 5.122172 13 6 0 -0.069427 9.166187 4.162264 14 6 0 -1.364827 8.292727 4.346432 15 6 0 -1.340213 7.064070 3.417317 16 6 0 -1.495702 7.844108 5.779861 17 6 0 -2.217770 7.247592 8.039905 18 6 0 -0.891031 7.016477 7.770770 19 6 0 3.001399 4.783139 11.311463 20 6 0 0.107898 6.452316 8.693659 21 6 0 -0.130032 6.385368 10.077453 22 6 0 0.811867 5.838001 10.937160 23 6 0 2.026719 5.348339 10.427065 24 6 0 2.278999 5.420271 9.047203 25 6 0 1.328443 5.966462 8.194581 26 6 0 0.044628 9.657019 2.719521 27 6 0 1.171829 9.351124 1.951242 28 6 0 1.279266 9.837647 0.654054 29 6 0 0.299270 10.633246 0.072837 30 6 0 -0.830164 10.946840 0.828434 31 6 0 -0.934460 10.457114 2.122457 32 1 0 4.036854 11.696447 6.098037 33 1 0 0.923170 12.480123 3.441257 34 1 0 0.968980 8.013422 5.317905 35 1 0 -2.228837 8.913957 4.098451 36 1 0 -2.764034 7.040274 8.947963 37 1 0 -1.051279 6.782065 10.491108 38 1 0 0.620890 5.793601 12.003835 39 1 0 3.217384 5.045968 8.652741 40 1 0 1.521622 6.016216 7.129585 41 1 0 1.961672 8.745762 2.374581 42 1 0 0.425206 10.994028 -0.941198 43 1 0 -1.629209 11.562970 0.432319 44 1 0 -0.946828 11.053793 4.849999 45 1 0 -0.260644 10.057210 6.148802 46 1 0 -0.443447 6.472729 3.611943 47 1 0 -2.221518 6.438767 3.583310 48 1 0 -1.329084 7.377738 2.370720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876816 0.000000 3 F 8.765071 5.440925 0.000000 4 O 4.685889 4.251998 4.810763 0.000000 5 N 5.464526 3.912982 5.563244 2.833383 0.000000 6 N 5.942646 5.220880 6.199024 3.086249 1.360884 7 N 7.663450 5.382216 5.455775 4.403920 2.199190 8 N 2.570337 5.242451 7.478331 2.800305 4.351060 9 N 9.370102 12.654901 13.231516 9.027087 10.070102 10 C 7.231921 5.890399 6.088113 4.006431 2.089734 11 C 6.635312 4.071797 5.081201 3.733433 1.354270 12 C 4.104231 3.018383 5.821533 2.433380 1.447435 13 C 4.054871 2.885786 4.896919 1.409352 2.494875 14 C 2.863811 3.000300 5.914256 2.449333 3.858368 15 C 3.747857 3.839895 5.657219 2.942704 5.056185 16 C 1.755031 4.203566 7.210063 2.961651 4.265337 17 C 1.729960 6.299262 9.591051 5.024569 5.910807 18 C 2.560522 6.321284 8.853008 4.119025 5.310180 19 C 8.225769 11.552937 12.341756 8.007812 9.086286 20 C 4.004495 7.603401 9.555740 4.787635 5.994423 21 C 4.727947 8.692220 10.909594 6.117669 6.996194 22 C 6.104835 9.918355 11.709076 6.998984 7.892025 23 C 6.798124 10.192642 11.298958 6.795085 7.922692 24 C 6.321573 9.283647 9.995344 5.624002 7.048566 25 C 5.002637 7.963935 9.055146 4.489179 6.035369 26 C 5.279680 2.385420 3.633947 2.362635 3.011282 27 C 6.458662 3.638638 2.355014 2.656040 3.630885 28 C 7.625554 4.093233 1.347697 4.044738 4.643614 29 C 7.854700 3.629996 2.357001 4.958073 5.125208 30 C 6.921467 2.353770 3.618486 4.807709 4.704395 31 C 5.596769 1.365788 4.075412 3.691042 3.686228 32 H 8.015130 6.964796 6.741291 4.734418 3.132049 33 H 6.827212 3.471764 4.808685 4.204031 2.141389 34 H 4.202195 4.795802 5.765947 0.975187 3.144673 35 H 2.855691 2.270795 6.238195 3.366147 4.147264 36 H 2.465280 7.207747 10.669472 6.087029 6.833165 37 H 4.452831 8.699946 11.432939 6.626632 7.263365 38 H 6.804060 10.778699 12.754411 8.023586 8.745739 39 H 7.145565 9.726667 9.838023 5.799847 7.363237 40 H 4.940983 7.349061 8.050960 3.627414 5.530592 41 H 6.616498 4.527150 2.594897 2.261606 3.734013 42 H 8.889242 4.520053 2.593333 6.000558 6.088755 43 H 7.344394 2.558534 4.520391 5.773867 5.436919 44 H 4.164281 2.311409 6.126035 3.369021 2.081945 45 H 3.519395 3.836602 6.770762 2.741884 2.043065 46 H 4.241582 4.673925 5.549698 2.586765 5.149885 47 H 3.506082 4.421014 6.632220 3.931056 5.969732 48 H 4.639544 3.521042 4.927587 3.328583 5.260951 6 7 8 9 10 6 N 0.000000 7 N 2.273563 0.000000 8 N 4.402205 6.383259 0.000000 9 N 9.043496 11.106057 7.632528 0.000000 10 C 1.324946 1.364639 5.683799 9.781860 0.000000 11 C 2.218029 1.321888 5.633741 11.220879 2.093300 12 C 2.437657 3.611268 3.354554 9.980990 3.476925 13 C 3.306709 4.370050 2.976484 9.999163 4.269439 14 C 4.619626 5.880589 2.483807 10.054063 5.719336 15 C 5.734093 6.877865 3.188243 10.379034 6.743063 16 C 4.703655 6.417222 1.304181 8.896306 5.967176 17 C 5.998713 8.034077 2.312551 7.767978 7.322415 18 C 5.190154 7.326273 1.385065 6.863480 6.493403 19 C 8.124327 10.250261 6.502065 1.147266 8.950599 20 C 5.543258 7.787206 2.467509 5.391239 6.757511 21 C 6.460952 8.731920 3.743079 4.826473 7.638091 22 C 7.167339 9.427985 4.888613 3.501670 8.228629 23 C 7.074097 9.273981 5.102073 2.579608 8.026418 24 C 6.238665 8.382808 4.255551 3.505575 7.183897 25 C 5.420232 7.599471 2.871568 4.830628 6.507501 26 C 4.046623 4.310687 4.446170 11.351952 4.638162 27 C 4.406180 4.340531 5.229774 11.551351 4.718068 28 C 5.490581 4.905654 6.583392 12.876998 5.565102 29 C 6.188223 5.410223 7.244819 13.950946 6.266124 30 C 5.938450 5.381803 6.705998 13.796135 6.205551 31 C 4.936327 4.854848 5.367617 12.560657 5.443298 32 H 2.102950 2.154298 6.299848 9.457232 1.081130 33 H 3.245751 2.150444 6.129944 12.174836 3.153671 34 H 3.133625 4.865831 1.995591 8.149485 4.229375 35 H 5.116371 6.152703 3.325946 10.949876 6.165630 36 H 6.863653 8.929176 3.354233 7.721316 8.176438 37 H 6.848076 9.086973 4.085285 5.630220 8.059661 38 H 8.003392 10.251602 5.848731 3.482049 9.037513 39 H 6.485268 8.496840 4.893709 3.489690 7.295627 40 H 5.005682 7.063271 2.519051 5.645862 6.060618 41 H 4.183226 4.364576 4.992628 10.764598 4.487014 42 H 7.130424 6.125443 8.320483 14.956877 7.084007 43 H 6.733896 6.080888 7.453836 14.693472 6.987318 44 H 3.270365 3.999366 4.066484 10.908591 4.142443 45 H 2.509564 4.204977 2.734484 9.144884 3.752041 46 H 5.599885 6.859273 3.003608 9.651372 6.582231 47 H 6.636959 7.883378 3.488026 10.567222 7.713235 48 H 6.082304 6.879740 4.192083 11.337115 6.944560 11 12 13 14 15 11 C 0.000000 12 C 2.537130 0.000000 13 C 3.345614 1.560960 0.000000 14 C 4.789231 2.564334 1.573185 0.000000 15 C 5.857863 3.936760 2.566854 1.540603 0.000000 16 C 5.449013 2.972887 2.529580 1.507682 2.492840 17 C 7.218251 4.777800 4.830371 3.932119 4.708727 18 C 6.648688 4.362508 4.279907 3.685022 4.376824 19 C 10.277678 8.919340 8.930405 8.938277 9.293535 20 C 7.332147 5.325471 5.284892 4.945140 5.505548 21 C 8.336882 6.375005 6.536520 6.165009 6.803130 22 C 9.196102 7.447029 7.599521 7.362158 7.917243 23 C 9.168588 7.630814 7.630042 7.559504 7.963450 24 C 8.260253 6.776356 6.588598 6.604976 6.891762 25 C 7.298610 5.582003 5.334029 5.241513 5.581104 26 C 3.241249 2.519126 1.528212 2.548470 3.021274 27 C 3.592917 3.579828 2.542348 3.645787 3.700047 28 C 4.245499 4.715237 3.818031 4.797047 4.710629 29 C 4.587566 5.072248 4.360230 5.148870 5.158728 30 C 4.311239 4.386806 3.855368 4.439200 4.694504 31 C 3.647774 3.108955 2.564290 3.133026 3.654319 32 H 3.135965 4.463351 5.197209 6.620543 7.586701 33 H 1.080766 2.873434 3.533733 4.856806 5.870018 34 H 4.262060 2.626960 1.934597 2.543310 3.137815 35 H 4.937253 2.773534 2.175027 1.092674 2.162332 36 H 8.141951 5.734960 5.889255 4.969960 5.711031 37 H 8.605967 6.538663 6.833911 6.335413 7.085304 38 H 10.043358 8.311966 8.563943 8.296055 8.898782 39 H 8.484905 7.226738 6.924140 7.076891 7.228699 40 H 6.732421 5.089924 4.610721 4.610859 4.803023 41 H 3.857308 3.821721 2.738235 3.893460 3.849394 42 H 5.412973 6.117114 5.443435 6.201635 6.128452 43 H 4.983966 5.063054 4.699997 5.107316 5.406833 44 H 2.767786 1.091124 2.192229 2.837568 4.257373 45 H 3.325603 1.090239 2.185594 2.753391 4.193492 46 H 5.997229 4.216416 2.774430 2.168135 1.091675 47 H 6.827363 4.737656 3.522144 2.180239 1.093277 48 H 5.831576 4.259471 2.827528 2.177595 1.092647 16 17 18 19 20 16 C 0.000000 17 C 2.446429 0.000000 18 C 2.239268 1.373348 0.000000 19 C 7.758355 6.634482 5.716233 0.000000 20 C 3.605390 2.543343 1.472366 4.243984 0.000000 21 C 4.739438 3.041986 2.509622 3.727705 1.405694 22 C 5.995588 4.422639 3.783476 2.459042 2.430278 23 C 6.342934 5.226986 4.283906 1.432345 2.811643 24 C 5.549673 4.957286 3.771769 2.460625 2.429771 25 C 4.163199 3.773705 2.491629 3.730146 1.405299 26 C 3.876202 6.263407 5.776075 10.311095 6.779709 27 C 4.903584 7.279151 6.600975 10.574855 7.415877 28 C 6.160238 8.572540 7.957187 11.920325 8.801580 29 C 6.600859 9.015116 8.588132 12.954998 9.583078 30 C 5.881030 8.222846 7.977937 12.750136 9.107276 31 C 4.529834 6.853036 6.613872 11.494469 7.765669 32 H 6.749142 7.917290 6.998871 8.720425 7.048039 33 H 5.728232 7.641495 7.203293 11.202801 8.036595 34 H 2.513310 4.260417 3.235751 7.105504 3.817621 35 H 2.123489 4.279247 4.344662 9.820722 5.712788 36 H 3.505950 1.079794 2.212349 6.627293 2.942509 37 H 4.849876 2.754236 2.735117 4.592700 2.164081 38 H 6.886392 5.087713 4.658344 2.677170 3.413844 39 H 6.188392 5.896068 4.641104 2.680397 3.412974 40 H 3.777193 4.040795 2.689337 4.604164 2.152935 41 H 4.935822 7.197787 6.344068 9.831138 6.973315 42 H 7.667106 10.083715 9.667046 13.976395 10.656374 43 H 6.514903 8.766086 8.664201 13.629542 9.868438 44 H 3.386441 5.126203 4.983366 9.831587 6.087672 45 H 2.561114 3.911594 3.503459 8.069066 4.428022 46 H 2.772687 4.832751 4.218037 8.602575 5.111579 47 H 2.706775 4.529399 4.431565 9.473348 5.616230 48 H 3.444925 5.739892 5.429820 10.267518 6.549877 21 22 23 24 25 21 C 0.000000 22 C 1.387761 0.000000 23 C 2.418519 1.405643 0.000000 24 C 2.792178 2.428768 1.404578 0.000000 25 C 2.418230 2.793759 2.419432 1.388828 0.000000 26 C 8.054400 9.094127 9.049843 7.936120 6.726417 27 C 8.747905 9.654964 9.412370 8.187190 7.103503 28 C 10.134337 11.043455 10.780738 9.537170 8.476322 29 C 10.877550 11.886574 11.752632 10.565683 9.423418 30 C 10.336419 11.444773 11.473391 10.380655 9.150075 31 C 8.972635 10.103705 10.189930 9.145939 7.883995 32 H 7.836214 8.254637 7.942267 7.153881 6.675607 33 H 9.071624 10.015924 10.043988 9.116271 8.073792 34 H 5.148949 6.027700 5.858754 4.727392 3.548877 35 H 6.822551 8.091683 8.418714 7.550931 6.174160 36 H 2.939832 4.264907 5.291663 5.297776 4.297560 37 H 1.084977 2.135774 3.396137 3.876867 3.406218 38 H 2.150586 1.084546 2.158893 3.410334 3.878264 39 H 3.876724 3.410630 2.158086 1.084559 2.150655 40 H 3.399141 3.877260 3.402141 2.146166 1.083518 41 H 8.323516 9.115639 8.740092 7.462135 6.480578 42 H 11.956533 12.954902 12.793594 11.587556 10.466839 43 H 11.049149 12.210070 12.324058 11.279320 10.016054 44 H 7.056034 8.206766 8.514567 7.730397 6.499540 45 H 5.379013 6.471505 6.760846 6.029238 4.841966 46 H 6.473691 7.459055 7.335657 6.169394 4.939279 47 H 6.822834 7.977560 8.128563 7.151651 5.838589 48 H 7.862331 8.963167 8.960166 7.837433 6.555266 26 27 28 29 30 26 C 0.000000 27 C 1.398001 0.000000 28 C 2.413112 1.389584 0.000000 29 C 2.832454 2.435899 1.389670 0.000000 30 C 2.450532 2.795529 2.389647 1.394593 0.000000 31 C 1.398303 2.385158 2.727733 2.398761 1.387517 32 H 5.613511 5.559210 6.379371 7.169586 7.212384 33 H 3.043461 3.474566 3.857199 3.891845 3.500282 34 H 3.210520 3.628362 5.017527 5.901079 5.656608 35 H 2.760839 4.045510 5.002385 5.054982 4.096573 36 H 7.316381 8.353750 9.641706 10.052917 9.215631 37 H 8.358465 9.190842 10.561044 11.189100 10.524329 38 H 10.072565 10.677740 12.066702 12.879221 12.391570 39 H 8.156671 8.223670 9.523417 10.646493 10.602958 40 H 5.906405 6.169213 7.522936 8.521079 8.339451 41 H 2.150449 1.081449 2.148977 3.409428 3.876811 42 H 3.915775 3.409221 2.147432 1.083646 2.170202 43 H 3.415505 3.878815 3.388972 2.170863 1.083973 44 H 2.733660 3.973736 4.903107 4.954886 4.024678 45 H 3.466023 4.491107 5.710673 6.128839 5.424215 46 H 3.342804 3.694889 4.799950 5.512422 5.283478 47 H 4.029726 4.760280 5.691081 6.022578 5.463325 48 H 2.684003 3.213220 3.975120 4.304664 3.919956 31 32 33 34 35 31 C 0.000000 32 H 6.484994 0.000000 33 H 3.046734 4.167451 0.000000 34 H 4.450349 4.856452 4.845134 0.000000 35 H 2.821577 7.141392 4.804643 3.538936 0.000000 36 H 7.849182 8.720900 8.573870 5.297144 5.226365 37 H 9.140785 8.327024 9.277215 5.688560 6.840882 38 H 11.036716 9.021688 10.868243 7.053399 8.963965 39 H 9.442612 7.171257 9.364275 4.998223 8.084814 40 H 7.129182 6.297262 7.466190 2.752531 5.625888 41 H 3.373406 5.184308 4.020166 3.191381 4.534356 42 H 3.394547 7.942809 4.654283 6.953853 6.063720 43 H 2.135922 8.013890 4.050866 6.574103 4.562603 44 H 2.792072 5.177613 2.741508 3.623963 2.605239 45 H 4.101878 4.599800 3.821351 2.525754 3.063454 46 H 4.281937 7.317171 6.163243 2.697961 3.063316 47 H 4.465167 8.551857 6.812285 3.958237 2.528238 48 H 3.114469 7.831822 5.679175 3.790923 2.480843 36 37 38 39 40 36 H 0.000000 37 H 2.319805 0.000000 38 H 4.727606 2.462022 0.000000 39 H 6.312033 4.961361 4.304715 0.000000 40 H 4.766764 4.301881 4.961774 2.477296 0.000000 41 H 8.273472 8.877612 10.160487 7.394632 5.500375 42 H 11.117505 12.272663 13.951939 11.628385 9.545589 43 H 9.708697 11.152143 13.124350 11.555783 9.249194 44 H 6.016966 7.076771 9.016913 8.239870 6.055322 45 H 4.817070 5.496117 7.296361 6.593856 4.524161 46 H 5.846396 6.912891 8.486335 6.391164 4.055084 47 H 5.425462 7.014627 8.910711 7.564435 5.173559 48 H 6.740407 8.146945 9.955340 8.097612 5.712010 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960189 2.535915 0.000000 44 H 4.462518 5.951807 4.498978 0.000000 45 H 4.572015 7.184435 6.067822 1.775081 0.000000 46 H 3.533035 6.475167 6.117728 4.772036 4.395177 47 H 4.927710 6.944545 6.044587 4.952555 4.849733 48 H 3.563787 5.208059 4.622082 4.450430 4.753424 46 47 48 46 H 0.000000 47 H 1.778626 0.000000 48 H 1.773141 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320798 0.0727550 0.0650958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8477021492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7890566657 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000553 0.000232 -0.000353 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120205 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002189 0.000004952 -0.000022243 2 9 0.000001974 0.000001587 -0.000003185 3 9 0.000005380 -0.000000563 -0.000003303 4 8 0.000001544 0.000009140 0.000007922 5 7 -0.000003418 0.000013437 -0.000004404 6 7 0.000004389 -0.000005854 -0.000011946 7 7 0.000004949 0.000002501 -0.000000113 8 7 -0.000007212 -0.000000872 0.000000574 9 7 0.027138071 -0.015854916 0.024749357 10 6 -0.000002015 0.000000314 -0.000001328 11 6 -0.000006241 0.000002710 0.000007683 12 6 -0.000004265 -0.000002636 -0.000002023 13 6 0.000001060 -0.000016532 0.000004467 14 6 -0.000007049 -0.000000466 -0.000005638 15 6 -0.000001151 0.000004087 -0.000003131 16 6 -0.000021929 0.000011332 0.000000414 17 6 0.000026243 -0.000001334 -0.000003114 18 6 -0.000037144 0.000006498 -0.000007121 19 6 -0.026548413 0.015512957 -0.024212158 20 6 0.000076348 -0.000038979 0.000069932 21 6 -0.000062583 0.000037203 -0.000128308 22 6 0.000403226 -0.000164616 -0.000155707 23 6 -0.000764180 0.000446313 -0.000701323 24 6 -0.000074368 -0.000029315 0.000460053 25 6 -0.000117040 0.000069079 -0.000039655 26 6 0.000017523 0.000003757 0.000004252 27 6 -0.000002749 -0.000002592 -0.000002268 28 6 -0.000004758 0.000001634 0.000003294 29 6 0.000001878 0.000000501 -0.000000048 30 6 -0.000001155 -0.000001191 -0.000000420 31 6 -0.000001138 0.000000099 0.000001066 32 1 -0.000000442 0.000000778 0.000000639 33 1 -0.000001239 0.000001365 0.000001702 34 1 -0.000009771 -0.000014045 0.000005590 35 1 0.000005195 0.000004421 -0.000002420 36 1 0.000003074 0.000002659 -0.000001768 37 1 -0.000010954 0.000003563 -0.000010683 38 1 -0.000008428 0.000000524 0.000017765 39 1 0.000015236 -0.000004143 -0.000010542 40 1 -0.000011489 0.000004048 -0.000005417 41 1 0.000000279 0.000000937 0.000001571 42 1 0.000000065 -0.000000581 -0.000000512 43 1 0.000000217 0.000000079 -0.000000219 44 1 -0.000009577 -0.000011505 0.000001709 45 1 0.000012087 0.000004733 0.000002539 46 1 0.000003383 0.000002738 -0.000003387 47 1 0.000003772 -0.000002510 0.000004867 48 1 -0.000004995 -0.000001296 -0.000003014 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138071 RMS 0.004665067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004875 RMS 0.002481829 Search for a local minimum. Step number 226 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312012 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 -0.00002 0.00000 -0.00002 -0.00002 3.31651 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58097 -0.00000 0.00000 -0.00000 -0.00000 2.58096 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55920 -0.00000 0.00000 -0.00000 -0.00000 2.55920 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50379 R11 2.57879 -0.00000 0.00000 -0.00000 -0.00000 2.57879 R12 2.49801 0.00000 0.00000 0.00000 0.00000 2.49801 R13 2.46455 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61739 0.00000 0.00000 0.00000 0.00000 2.61740 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94979 -0.00000 0.00000 -0.00000 -0.00000 2.94979 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84910 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78237 0.00005 0.00000 0.00007 0.00007 2.78243 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65638 -0.00012 0.00000 -0.00014 -0.00014 2.65623 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86816 -0.00001 0.00000 -0.00001 -0.00001 1.86816 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10183 0.00000 0.00000 0.00001 0.00001 2.10183 A5 2.26491 -0.00000 0.00000 -0.00000 -0.00000 2.26490 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96724 0.00001 0.00000 0.00002 0.00002 1.96725 A9 2.01419 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95476 0.00000 0.00000 0.00000 0.00000 1.95476 A16 1.90929 -0.00000 0.00000 -0.00000 -0.00000 1.90928 A17 1.85681 0.00000 0.00000 0.00000 0.00000 1.85681 A18 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A19 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91595 A20 1.90115 0.00000 0.00000 0.00000 0.00000 1.90115 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A23 1.86773 0.00000 0.00000 0.00000 0.00000 1.86773 A24 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A25 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90700 A26 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92622 -0.00001 0.00000 -0.00001 -0.00001 1.92621 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91502 0.00000 0.00000 0.00001 0.00001 1.91502 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16305 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93159 0.00001 0.00000 0.00002 0.00002 1.93161 A43 2.11020 -0.00001 0.00000 -0.00001 -0.00001 2.11019 A44 2.24109 -0.00001 0.00000 -0.00001 -0.00001 2.24108 A45 1.98853 -0.00002 0.00000 -0.00002 -0.00002 1.98851 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21064 0.00001 0.00000 0.00001 0.00001 2.21066 A48 2.11818 0.00003 0.00000 0.00004 0.00004 2.11822 A49 2.09338 0.00004 0.00000 0.00005 0.00005 2.09343 A50 2.07162 -0.00007 0.00000 -0.00009 -0.00009 2.07153 A51 2.11034 -0.00002 0.00000 -0.00003 -0.00003 2.11031 A52 2.09627 -0.00000 0.00000 -0.00000 -0.00000 2.09627 A53 2.07638 0.00003 0.00000 0.00003 0.00003 2.07642 A54 2.09346 0.00007 0.00000 0.00009 0.00009 2.09354 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09968 0.00001 0.00000 0.00001 0.00001 2.09969 A59 2.08736 -0.00002 0.00000 -0.00002 -0.00002 2.08734 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08864 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10876 -0.00002 0.00000 -0.00003 -0.00003 2.10873 A64 2.08064 -0.00000 0.00000 -0.00000 -0.00000 2.08064 A65 2.09376 0.00002 0.00000 0.00003 0.00003 2.09379 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A82 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05063 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13964 0.00000 0.00000 0.00001 0.00001 3.13965 A85 3.14454 -0.00001 0.00000 -0.00001 -0.00001 3.14454 D1 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D2 3.13280 -0.00000 0.00000 -0.00000 -0.00000 3.13280 D3 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D4 -3.10963 -0.00000 0.00000 -0.00000 -0.00000 -3.10963 D5 1.16490 0.00001 0.00000 0.00001 0.00001 1.16491 D6 -0.95067 0.00001 0.00000 0.00001 0.00001 -0.95065 D7 -3.04937 0.00001 0.00000 0.00001 0.00001 -3.04936 D8 0.01099 0.00000 0.00000 0.00000 0.00000 0.01099 D9 3.06141 -0.00000 0.00000 -0.00000 -0.00000 3.06141 D10 -0.01337 -0.00000 0.00000 -0.00000 -0.00000 -0.01337 D11 3.12860 0.00000 0.00000 0.00000 0.00000 3.12860 D12 -3.05264 0.00000 0.00000 0.00000 0.00000 -3.05264 D13 0.08933 0.00000 0.00000 0.00000 0.00000 0.08933 D14 -1.58753 0.00001 0.00000 0.00001 0.00001 -1.58752 D15 2.55693 0.00001 0.00000 0.00001 0.00001 2.55694 D16 0.50591 0.00001 0.00000 0.00001 0.00001 0.50593 D17 1.44221 0.00001 0.00000 0.00001 0.00001 1.44222 D18 -0.69651 0.00001 0.00000 0.00001 0.00001 -0.69650 D19 -2.74753 0.00001 0.00000 0.00001 0.00001 -2.74752 D20 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D21 3.12870 -0.00000 0.00000 -0.00000 -0.00000 3.12870 D22 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D23 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D24 0.00916 0.00000 0.00000 0.00000 0.00000 0.00916 D25 -3.13282 -0.00000 0.00000 -0.00000 -0.00000 -3.13283 D26 -0.00682 0.00000 0.00000 0.00000 0.00000 -0.00682 D27 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D28 0.01296 -0.00000 0.00000 -0.00000 -0.00000 0.01296 D29 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 D30 0.90333 0.00002 0.00000 0.00002 0.00002 0.90335 D31 3.02398 0.00001 0.00000 0.00002 0.00002 3.02400 D32 -1.14122 0.00002 0.00000 0.00002 0.00002 -1.14120 D33 3.03359 0.00001 0.00000 0.00002 0.00002 3.03360 D34 -1.12895 0.00001 0.00000 0.00001 0.00001 -1.12893 D35 0.98903 0.00001 0.00000 0.00002 0.00002 0.98905 D36 -1.15520 0.00001 0.00000 0.00002 0.00002 -1.15518 D37 0.96546 0.00001 0.00000 0.00001 0.00001 0.96547 D38 3.08344 0.00001 0.00000 0.00002 0.00002 3.08345 D39 -1.01851 -0.00000 0.00000 -0.00000 -0.00000 -1.01851 D40 1.10909 -0.00000 0.00000 -0.00000 -0.00000 1.10909 D41 -3.10802 -0.00000 0.00000 -0.00000 -0.00000 -3.10802 D42 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13515 D43 -1.00756 -0.00000 0.00000 -0.00000 -0.00000 -1.00756 D44 1.05853 -0.00000 0.00000 -0.00000 -0.00000 1.05852 D45 1.04312 -0.00000 0.00000 -0.00000 -0.00000 1.04312 D46 -3.11247 -0.00000 0.00000 -0.00000 -0.00000 -3.11247 D47 -1.04639 -0.00000 0.00000 -0.00000 -0.00000 -1.04639 D48 -0.03478 0.00000 0.00000 0.00000 0.00000 -0.03478 D49 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D50 2.04147 0.00000 0.00000 0.00000 0.00000 2.04148 D51 -1.06396 0.00000 0.00000 0.00000 0.00000 -1.06396 D52 -2.13113 0.00000 0.00000 0.00000 0.00000 -2.13113 D53 1.04662 0.00000 0.00000 0.00000 0.00000 1.04662 D54 0.99820 -0.00001 0.00000 -0.00001 -0.00001 0.99819 D55 3.09714 -0.00001 0.00000 -0.00001 -0.00001 3.09713 D56 -1.08917 -0.00001 0.00000 -0.00001 -0.00001 -1.08917 D57 -1.13591 -0.00000 0.00000 -0.00000 -0.00000 -1.13591 D58 0.96302 -0.00000 0.00000 -0.00000 -0.00000 0.96302 D59 3.05991 -0.00000 0.00000 -0.00000 -0.00000 3.05991 D60 3.07488 -0.00000 0.00000 -0.00000 -0.00000 3.07487 D61 -1.10937 -0.00000 0.00000 -0.00001 -0.00001 -1.10937 D62 0.98751 -0.00000 0.00000 -0.00001 -0.00001 0.98751 D63 2.35474 0.00000 0.00000 0.00001 0.00001 2.35474 D64 -0.79610 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13998 D120 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D121 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D122 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032641 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.383395D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012780 7.923664 6.659030 2 9 0 -2.049938 10.793113 2.835031 3 9 0 2.376221 9.527308 -0.065062 4 8 0 1.080564 8.396789 4.427888 5 7 0 1.116933 11.147640 5.105849 6 7 0 2.113389 10.853305 5.984735 7 7 0 2.783535 12.457125 4.519213 8 7 0 -0.512393 7.355087 6.481875 9 7 0 3.796875 4.317729 12.037865 10 6 0 3.082213 11.666748 5.590816 11 6 0 1.543047 12.096662 4.238767 12 6 0 -0.120144 10.396329 5.121772 13 6 0 -0.069721 9.166433 4.161872 14 6 0 -1.365193 8.293065 4.345937 15 6 0 -1.340589 7.064404 3.416827 16 6 0 -1.496205 7.844466 5.779359 17 6 0 -2.218434 7.247995 8.039355 18 6 0 -0.891698 7.016798 7.770324 19 6 0 3.000790 4.783018 11.311653 20 6 0 0.107163 6.452570 8.693302 21 6 0 -0.130799 6.385603 10.077011 22 6 0 0.811130 5.838138 10.936751 23 6 0 2.025806 5.348493 10.426835 24 6 0 2.278133 5.420414 9.047212 25 6 0 1.327674 5.966666 8.194396 26 6 0 0.044493 9.657256 2.719137 27 6 0 1.171738 9.351273 1.950959 28 6 0 1.279328 9.837780 0.653778 29 6 0 0.299444 10.633447 0.072467 30 6 0 -0.830034 10.947130 0.827962 31 6 0 -0.934483 10.457420 2.121979 32 1 0 4.036583 11.696464 6.097903 33 1 0 0.923106 12.480323 3.440938 34 1 0 0.968495 8.013591 5.317609 35 1 0 -2.229141 8.914351 4.097885 36 1 0 -2.764769 7.040714 8.947376 37 1 0 -1.052047 6.782331 10.490646 38 1 0 0.620097 5.793730 12.003429 39 1 0 3.216547 5.046056 8.652838 40 1 0 1.520975 6.016395 7.129418 41 1 0 1.961498 8.745855 2.374374 42 1 0 0.425497 10.994213 -0.941558 43 1 0 -1.628998 11.563317 0.431771 44 1 0 -0.947057 11.054094 4.849537 45 1 0 -0.261028 10.057472 6.148391 46 1 0 -0.443875 6.473006 3.611523 47 1 0 -2.221947 6.439161 3.582758 48 1 0 -1.329362 7.378066 2.370227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876860 0.000000 3 F 8.765068 5.440927 0.000000 4 O 4.685862 4.252011 4.810759 0.000000 5 N 5.464515 3.912975 5.563236 2.833397 0.000000 6 N 5.942649 5.220876 6.198983 3.086255 1.360882 7 N 7.663443 5.382181 5.455759 4.403951 2.199194 8 N 2.570331 5.242474 7.478303 2.800271 4.351048 9 N 9.397130 12.681008 13.252880 9.051455 10.093693 10 C 7.231923 5.890378 6.088068 4.006449 2.089735 11 C 6.635296 4.071763 5.081210 3.733459 1.354269 12 C 4.104215 3.018398 5.821536 2.433379 1.447439 13 C 4.054858 2.885802 4.896921 1.409351 2.494878 14 C 2.863809 3.000326 5.914258 2.449326 3.858369 15 C 3.747857 3.839913 5.657219 2.942698 5.056187 16 C 1.755020 4.203594 7.210055 2.961633 4.265333 17 C 1.729975 6.299305 9.591022 5.024521 5.910784 18 C 2.560541 6.321328 8.852979 4.118989 5.310168 19 C 8.226395 11.553536 12.342123 8.008297 9.086767 20 C 4.004551 7.603468 9.555709 4.787615 5.994426 21 C 4.728006 8.692267 10.909496 6.117586 6.996162 22 C 6.104966 9.918435 11.708944 6.998899 7.892006 23 C 6.798177 10.192696 11.298902 6.795069 7.922693 24 C 6.321664 9.283818 9.995486 5.624156 7.048677 25 C 5.002672 7.964021 9.055179 4.489225 6.035398 26 C 5.279679 2.385423 3.633952 2.362636 3.011273 27 C 6.458652 3.638637 2.355018 2.656036 3.630876 28 C 7.625555 4.093231 1.347701 4.044733 4.643602 29 C 7.854716 3.629993 2.357003 4.958072 5.125193 30 C 6.921494 2.353766 3.618488 4.807711 4.704380 31 C 5.596791 1.365786 4.075416 3.691047 3.686216 32 H 8.015136 6.964776 6.741229 4.734433 3.132050 33 H 6.827185 3.471713 4.808729 4.204059 2.141387 34 H 4.202148 4.795818 5.765950 0.975195 3.144701 35 H 2.855699 2.270828 6.238205 3.366143 4.147262 36 H 2.465287 7.207790 10.669441 6.086978 6.833139 37 H 4.452909 8.700034 11.432886 6.626578 7.263363 38 H 6.804191 10.778796 12.754296 8.023514 8.745732 39 H 7.145656 9.726838 9.838167 5.800003 7.363344 40 H 4.941039 7.349163 8.050993 3.627465 5.530620 41 H 6.616474 4.527150 2.594901 2.261595 3.734008 42 H 8.889261 4.520050 2.593334 6.000556 6.088740 43 H 7.344432 2.558528 4.520393 5.773870 5.436904 44 H 4.164261 2.311426 6.126053 3.369021 2.081946 45 H 3.519379 3.836629 6.770758 2.741874 2.043071 46 H 4.241578 4.673938 5.549683 2.586756 5.149887 47 H 3.506082 4.421038 6.632224 3.931046 5.969732 48 H 4.639548 3.521054 4.927598 3.328589 5.260957 6 7 8 9 10 6 N 0.000000 7 N 2.273563 0.000000 8 N 4.402205 6.383258 0.000000 9 N 9.065774 11.126849 7.659267 0.000000 10 C 1.324946 1.364638 5.683802 9.802208 0.000000 11 C 2.218024 1.321891 5.633729 11.243553 2.093297 12 C 2.437663 3.611275 3.354534 10.006236 3.476932 13 C 3.306710 4.370058 2.976466 10.024558 4.269442 14 C 4.619634 5.880592 2.483807 10.080476 5.719343 15 C 5.734098 6.877870 3.188247 10.404810 6.743068 16 C 4.703664 6.417224 1.304188 8.923198 5.967185 17 C 5.998701 8.034061 2.312529 7.794773 7.322403 18 C 5.190150 7.326269 1.385068 6.890544 6.493402 19 C 8.124772 10.250676 6.502672 1.173725 8.950997 20 C 5.543261 7.787212 2.467549 5.418268 6.757514 21 C 6.460917 8.731886 3.743062 4.852595 7.638055 22 C 7.167304 9.427946 4.888637 3.526864 8.228581 23 C 7.074099 9.273985 5.102116 2.606641 8.026421 24 C 6.238766 8.382929 4.255696 3.530793 7.184003 25 C 5.420257 7.599510 2.871635 4.856769 6.507532 26 C 4.046603 4.310672 4.446155 11.376714 4.638140 27 C 4.406149 4.340522 5.229747 11.574696 4.718039 28 C 5.490542 4.905629 6.583369 12.899863 5.565058 29 C 6.188186 5.410181 7.244807 13.974658 6.266074 30 C 5.938421 5.381756 6.705997 13.820969 6.205505 31 C 4.936308 4.854813 5.367618 12.585959 5.443266 32 H 2.102950 2.154296 6.299855 9.475566 1.081130 33 H 3.245746 2.150445 6.129927 12.198101 3.153668 34 H 3.133659 4.865882 1.995538 8.174410 4.229422 35 H 5.116377 6.152698 3.325949 10.976571 6.165632 36 H 6.863637 8.929155 3.354210 7.747319 8.176422 37 H 6.848069 9.086968 4.085281 5.655104 8.059651 38 H 8.003368 10.251575 5.848755 3.503096 9.037476 39 H 6.485357 8.496957 4.893842 3.510791 7.295724 40 H 5.005691 7.063301 2.519125 5.670807 6.060631 41 H 4.183195 4.364585 4.992588 10.787028 4.486994 42 H 7.130384 6.125396 8.320471 14.980223 7.083950 43 H 6.733869 6.080832 7.453842 14.718698 6.987270 44 H 3.270370 3.999366 4.066462 10.934147 4.142446 45 H 2.509580 4.204988 2.734462 9.170449 3.752056 46 H 5.599889 6.859282 3.003611 9.676385 6.582238 47 H 6.636964 7.883380 3.488032 10.593183 7.713240 48 H 6.082309 6.879746 4.192089 11.362534 6.944564 11 12 13 14 15 11 C 0.000000 12 C 2.537131 0.000000 13 C 3.345620 1.560959 0.000000 14 C 4.789227 2.564330 1.573182 0.000000 15 C 5.857863 3.936756 2.566851 1.540603 0.000000 16 C 5.449004 2.972872 2.529569 1.507681 2.492844 17 C 7.218226 4.777774 4.830347 3.932115 4.708724 18 C 6.648676 4.362494 4.279895 3.685034 4.376837 19 C 10.278138 8.919872 8.930942 8.938871 9.294115 20 C 7.332150 5.325479 5.284903 4.945182 5.505589 21 C 8.336848 6.374984 6.536483 6.165009 6.803117 22 C 9.196076 7.447037 7.599502 7.362192 7.917252 23 C 9.168589 7.630822 7.630050 7.559543 7.963491 24 C 8.260374 6.776469 6.588749 6.605144 6.891958 25 C 7.298646 5.582034 5.334085 5.241593 5.581202 26 C 3.241241 2.519125 1.528213 2.548472 3.021275 27 C 3.592922 3.579826 2.542346 3.645784 3.700044 28 C 4.245497 4.715238 3.818031 4.797049 4.710628 29 C 4.587548 5.072253 4.360234 5.148879 5.158732 30 C 4.311209 4.386813 3.855375 4.439213 4.694513 31 C 3.647747 3.108961 2.564298 3.133039 3.654328 32 H 3.135963 4.463357 5.197210 6.620550 7.586707 33 H 1.080766 2.873430 3.533739 4.856796 5.870014 34 H 4.262098 2.626962 1.934597 2.543295 3.137801 35 H 4.937242 2.773531 2.175026 1.092673 2.162329 36 H 8.141921 5.734932 5.889229 4.969953 5.711026 37 H 8.605964 6.538672 6.833907 6.335442 7.085318 38 H 10.043345 8.311984 8.563936 8.296097 8.898800 39 H 8.485025 7.226849 6.924293 7.077061 7.228902 40 H 6.732458 5.089964 4.610789 4.610960 4.803145 41 H 3.857327 3.821714 2.738227 3.893450 3.849385 42 H 5.412955 6.117121 5.443439 6.201644 6.128457 43 H 4.983928 5.063063 4.700006 5.107332 5.406844 44 H 2.767780 1.091124 2.192228 2.837557 4.257364 45 H 3.325605 1.090238 2.185591 2.753389 4.193489 46 H 5.997232 4.216411 2.774424 2.168133 1.091675 47 H 6.827359 4.737649 3.522139 2.180236 1.093276 48 H 5.831579 4.259474 2.827534 2.177599 1.092649 16 17 18 19 20 16 C 0.000000 17 C 2.446421 0.000000 18 C 2.239287 1.373339 0.000000 19 C 7.758975 6.635084 5.716839 0.000000 20 C 3.605444 2.543373 1.472401 4.244554 0.000000 21 C 4.739454 3.042035 2.509617 3.728199 1.405618 22 C 5.995652 4.422766 3.783533 2.459358 2.430260 23 C 6.342986 5.227020 4.283938 1.432919 2.811639 24 C 5.549821 4.957312 3.771831 2.460935 2.429755 25 C 4.163271 3.773688 2.491631 3.730634 1.405225 26 C 3.876198 6.263393 5.776068 10.311605 6.779718 27 C 4.903573 7.279122 6.600951 10.575300 7.415860 28 C 6.160232 8.572519 7.957168 11.920753 8.801566 29 C 6.600862 9.015115 8.588130 12.955465 9.583084 30 C 5.881041 8.222861 7.977951 12.750657 9.107304 31 C 4.529844 6.853049 6.613888 11.495013 7.765702 32 H 6.749155 7.917282 6.998873 8.720768 7.048040 33 H 5.728215 7.641464 7.203277 11.203278 8.036597 34 H 2.513277 4.260347 3.235695 7.106010 3.817588 35 H 2.123489 4.279258 4.344683 9.821331 5.712840 36 H 3.505938 1.079791 2.212333 6.627870 2.942526 37 H 4.849910 2.754293 2.735112 4.593124 2.164014 38 H 6.886458 5.087831 4.658390 2.677273 3.413812 39 H 6.188538 5.896093 4.641156 2.680492 3.412944 40 H 3.777284 4.040792 2.689341 4.604581 2.152869 41 H 4.935802 7.197738 6.344025 9.831539 6.973275 42 H 7.667110 10.083716 9.667044 13.976847 10.656378 43 H 6.514920 8.766115 8.664226 13.630085 9.868479 44 H 3.386420 5.126181 4.983355 9.832133 6.087687 45 H 2.561101 3.911565 3.503443 8.069609 4.428031 46 H 2.772691 4.832739 4.218043 8.603126 5.111608 47 H 2.706777 4.529402 4.431584 9.473943 5.616279 48 H 3.444930 5.739894 5.429835 10.268085 6.549917 21 22 23 24 25 21 C 0.000000 22 C 1.387841 0.000000 23 C 2.418454 1.405420 0.000000 24 C 2.791958 2.428364 1.404351 0.000000 25 C 2.418034 2.793537 2.419362 1.388905 0.000000 26 C 8.054361 9.094095 9.049842 7.936277 6.726475 27 C 8.747829 9.654875 9.412340 8.187341 7.103547 28 C 10.134263 11.043364 10.780704 9.537319 8.476366 29 C 10.877508 11.886525 11.752617 10.565839 9.423472 30 C 10.336409 11.444773 11.473401 10.380817 9.150140 31 C 8.972632 10.103719 10.189950 9.146102 7.884064 32 H 7.836173 8.254574 7.942268 7.153976 6.675631 33 H 9.071592 10.015906 10.043989 9.116398 8.073832 34 H 5.148853 6.027613 5.858741 4.727542 3.548917 35 H 6.822577 8.091751 8.418761 7.551089 6.174235 36 H 2.939905 4.265074 5.291694 5.297754 4.297516 37 H 1.084981 2.135869 3.396048 3.876650 3.406045 38 H 2.150639 1.084559 2.158681 3.409937 3.878054 39 H 3.876516 3.410232 2.157869 1.084571 2.150705 40 H 3.398967 3.877040 3.402045 2.146256 1.083520 41 H 8.323407 9.115507 8.740042 7.462277 6.480608 42 H 11.956488 12.954847 12.793573 11.587710 10.466891 43 H 11.049161 12.210099 12.324080 11.279483 10.016125 44 H 7.056030 8.206802 8.514579 7.730503 6.499569 45 H 5.378999 6.471530 6.760856 6.029329 4.841983 46 H 6.473654 7.459026 7.335690 6.169602 4.939382 47 H 6.822836 7.977594 8.128613 7.151840 5.838687 48 H 7.862318 8.963170 8.960203 7.837636 6.555366 26 27 28 29 30 26 C 0.000000 27 C 1.398000 0.000000 28 C 2.413113 1.389584 0.000000 29 C 2.832457 2.435898 1.389669 0.000000 30 C 2.450534 2.795527 2.389645 1.394593 0.000000 31 C 1.398304 2.385158 2.727733 2.398762 1.387518 32 H 5.613485 5.559172 6.379315 7.169524 7.212332 33 H 3.043463 3.474594 3.857226 3.891850 3.500260 34 H 3.210525 3.628365 5.017530 5.901084 5.656615 35 H 2.760845 4.045513 5.002394 5.055000 4.096595 36 H 7.316365 8.353719 9.641684 10.052917 9.215648 37 H 8.358465 9.190807 10.561016 11.189105 10.524367 38 H 10.072548 10.677667 12.066628 12.879190 12.391589 39 H 8.156830 8.223825 9.523570 10.646651 10.603120 40 H 5.906474 6.169263 7.522984 8.521142 8.339528 41 H 2.150447 1.081449 2.148978 3.409428 3.876809 42 H 3.915777 3.409221 2.147432 1.083647 2.170202 43 H 3.415507 3.878814 3.388971 2.170863 1.083973 44 H 2.733666 3.973744 4.903122 4.954906 4.024698 45 H 3.466021 4.491099 5.710669 6.128844 5.424226 46 H 3.342798 3.694875 4.799936 5.512414 5.283475 47 H 4.029729 4.760279 5.691086 6.022590 5.463342 48 H 2.684012 3.213228 3.975129 4.304674 3.919966 31 32 33 34 35 31 C 0.000000 32 H 6.484959 0.000000 33 H 3.046707 4.167450 0.000000 34 H 4.450357 4.856499 4.845168 0.000000 35 H 2.821596 7.141395 4.804622 3.538923 0.000000 36 H 7.849196 8.720888 8.573834 5.297071 5.226373 37 H 9.140825 8.327007 9.277215 5.688488 6.840940 38 H 11.036747 9.021635 10.868238 7.053322 8.964043 39 H 9.442776 7.171337 9.364405 4.998374 8.084975 40 H 7.129265 6.297261 7.466237 2.752576 5.625985 41 H 3.373405 5.184278 4.020207 3.191379 4.534351 42 H 3.394548 7.942739 4.654289 6.953858 6.063738 43 H 2.135922 8.013837 4.050829 6.574112 4.562629 44 H 2.792087 5.177617 2.741494 3.623961 2.605229 45 H 4.101889 4.599816 3.821346 2.525743 3.063457 46 H 4.281938 7.317179 6.163245 2.697947 3.063313 47 H 4.465181 8.551864 6.812276 3.958213 2.528235 48 H 3.114479 7.831825 5.679177 3.790923 2.480842 36 37 38 39 40 36 H 0.000000 37 H 2.319884 0.000000 38 H 4.727764 2.462095 0.000000 39 H 6.312016 4.961157 4.304303 0.000000 40 H 4.766739 4.301738 4.961567 2.477363 0.000000 41 H 8.273419 8.877542 10.160370 7.394780 5.500405 42 H 11.117508 12.272668 13.951903 11.628541 9.545648 43 H 9.708730 11.152205 13.124399 11.555948 9.249278 44 H 6.016941 7.076800 9.016961 8.239976 6.055365 45 H 4.817039 5.496129 7.296393 6.593942 4.524185 46 H 5.846381 6.912879 8.486315 6.391379 4.055208 47 H 5.425463 7.014652 8.910752 7.564632 5.173682 48 H 6.740407 8.146963 9.955355 8.097823 5.712132 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.462521 5.951829 4.499000 0.000000 45 H 4.571999 7.184441 6.067838 1.775081 0.000000 46 H 3.533016 6.475158 6.117728 4.772026 4.395171 47 H 4.927701 6.944559 6.044608 4.952542 4.849726 48 H 3.563793 5.208068 4.622091 4.450428 4.753428 46 47 48 46 H 0.000000 47 H 1.778626 0.000000 48 H 1.773142 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319382 0.0727025 0.0650449 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9755644940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9169331838 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000518 -0.000242 0.000369 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157203 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000588 -0.000010530 0.000010271 2 9 -0.000000809 -0.000000351 0.000001921 3 9 -0.000002138 0.000001131 0.000002449 4 8 -0.000003170 -0.000000456 0.000020929 5 7 -0.000009927 0.000010479 -0.000005152 6 7 0.000005724 -0.000010322 -0.000007273 7 7 -0.000003334 -0.000001667 -0.000000437 8 7 0.000000808 -0.000011780 -0.000004798 9 7 -0.015868167 0.009272733 -0.014472679 10 6 0.000000550 -0.000000383 0.000001060 11 6 -0.000002895 0.000008673 0.000003353 12 6 0.000001965 0.000001706 -0.000003881 13 6 0.000005713 -0.000007399 0.000002187 14 6 -0.000007989 0.000003494 -0.000008582 15 6 -0.000002798 -0.000001591 -0.000000403 16 6 0.000009561 0.000002241 0.000001950 17 6 -0.000012371 0.000010607 0.000004411 18 6 0.000021356 -0.000008037 0.000002715 19 6 0.015522896 -0.009071167 0.014159626 20 6 -0.000044144 0.000025416 -0.000040608 21 6 0.000029862 -0.000036794 0.000072450 22 6 -0.000235860 0.000098019 0.000091333 23 6 0.000446506 -0.000261589 0.000410334 24 6 0.000043220 0.000016814 -0.000268714 25 6 0.000076116 -0.000022491 0.000025714 26 6 0.000014338 0.000003195 0.000001141 27 6 -0.000001278 -0.000004500 -0.000000889 28 6 0.000003466 -0.000000365 -0.000001588 29 6 0.000000191 0.000001048 0.000000609 30 6 -0.000000206 -0.000001556 -0.000000792 31 6 0.000001350 -0.000000171 -0.000000775 32 1 -0.000000764 0.000000711 0.000000687 33 1 -0.000001090 0.000001962 0.000001425 34 1 -0.000001435 -0.000004261 -0.000009463 35 1 0.000004546 0.000005868 -0.000002140 36 1 -0.000001261 0.000003741 0.000002225 37 1 0.000004213 -0.000006511 0.000006048 38 1 0.000004027 -0.000000760 -0.000010453 39 1 -0.000008638 0.000003354 0.000006601 40 1 0.000006444 -0.000004096 0.000003294 41 1 0.000001150 0.000001289 0.000000014 42 1 0.000000038 -0.000000642 -0.000000108 43 1 0.000000406 0.000000005 -0.000000052 44 1 -0.000010278 -0.000011850 0.000001223 45 1 0.000013148 0.000007423 0.000004791 46 1 0.000003419 0.000002982 -0.000004368 47 1 0.000003387 -0.000003995 0.000003069 48 1 -0.000005260 0.000000375 0.000001323 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868167 RMS 0.002727928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393100 RMS 0.001451268 Search for a local minimum. Step number 227 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311988 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 0.00001 0.00000 0.00002 0.00002 3.31653 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58096 0.00000 0.00000 0.00000 0.00000 2.58097 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55920 0.00000 0.00000 0.00000 0.00000 2.55920 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57879 0.00000 0.00000 0.00000 0.00000 2.57879 R12 2.49801 -0.00000 0.00000 -0.00000 -0.00000 2.49801 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61739 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94979 0.00000 0.00000 0.00000 0.00000 2.94979 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84910 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78243 -0.00003 0.00000 -0.00007 -0.00007 2.78237 R32 2.70782 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65623 0.00007 0.00000 0.00015 0.00015 2.65638 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86816 0.00000 0.00000 0.00001 0.00001 1.86816 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A5 2.26490 0.00000 0.00000 0.00000 0.00000 2.26491 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96725 -0.00001 0.00000 -0.00001 -0.00001 1.96724 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01420 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95476 0.00000 0.00000 0.00000 0.00000 1.95477 A16 1.90928 0.00000 0.00000 0.00000 0.00000 1.90928 A17 1.85681 -0.00000 0.00000 -0.00000 -0.00000 1.85681 A18 1.92413 -0.00000 0.00000 -0.00000 -0.00000 1.92413 A19 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A20 1.90115 0.00000 0.00000 0.00000 0.00000 1.90115 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A23 1.86773 0.00000 0.00000 0.00000 0.00000 1.86773 A24 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A25 1.90700 0.00000 0.00000 0.00000 0.00000 1.90700 A26 1.92869 -0.00000 0.00000 -0.00001 -0.00001 1.92869 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92621 0.00000 0.00000 0.00001 0.00001 1.92622 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91502 -0.00000 0.00000 -0.00001 -0.00001 1.91502 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16305 A42 1.93161 -0.00001 0.00000 -0.00002 -0.00002 1.93159 A43 2.11019 0.00000 0.00000 0.00001 0.00001 2.11019 A44 2.24108 0.00000 0.00000 0.00001 0.00001 2.24109 A45 1.98851 0.00001 0.00000 0.00002 0.00002 1.98853 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21066 -0.00001 0.00000 -0.00001 -0.00001 2.21064 A48 2.11822 -0.00002 0.00000 -0.00004 -0.00004 2.11818 A49 2.09343 -0.00002 0.00000 -0.00005 -0.00005 2.09338 A50 2.07153 0.00004 0.00000 0.00009 0.00009 2.07162 A51 2.11031 0.00001 0.00000 0.00003 0.00003 2.11034 A52 2.09627 0.00000 0.00000 0.00000 0.00000 2.09627 A53 2.07642 -0.00002 0.00000 -0.00003 -0.00003 2.07638 A54 2.09354 -0.00004 0.00000 -0.00009 -0.00009 2.09346 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09969 -0.00000 0.00000 -0.00001 -0.00001 2.09968 A59 2.08734 0.00001 0.00000 0.00002 0.00002 2.08736 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09476 A61 2.08864 0.00002 0.00000 0.00004 0.00004 2.08867 A62 2.09970 0.00002 0.00000 0.00005 0.00005 2.09975 A63 2.10873 0.00001 0.00000 0.00003 0.00003 2.10876 A64 2.08064 0.00000 0.00000 0.00000 0.00000 2.08064 A65 2.09379 -0.00001 0.00000 -0.00003 -0.00003 2.09376 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13487 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05064 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14454 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D2 3.13280 -0.00000 0.00000 -0.00000 -0.00000 3.13280 D3 0.00752 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D4 -3.10963 -0.00000 0.00000 -0.00001 -0.00001 -3.10964 D5 1.16491 0.00000 0.00000 0.00001 0.00001 1.16492 D6 -0.95065 0.00000 0.00000 0.00001 0.00001 -0.95065 D7 -3.04936 0.00001 0.00000 0.00001 0.00001 -3.04935 D8 0.01099 0.00000 0.00000 0.00000 0.00000 0.01099 D9 3.06141 -0.00000 0.00000 -0.00000 -0.00000 3.06141 D10 -0.01337 -0.00000 0.00000 -0.00000 -0.00000 -0.01337 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0.02085 D103 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02602 0.00000 0.00000 0.00000 0.00000 -0.02602 D106 3.10582 0.00000 0.00000 0.00000 0.00000 3.10582 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D111 0.01288 0.00000 0.00000 0.00000 0.00000 0.01288 D112 -3.12682 -0.00000 0.00000 -0.00000 -0.00000 -3.12682 D113 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D114 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D115 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D116 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D121 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D122 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D123 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032671 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.634635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012234 7.923219 6.659649 2 9 0 -2.049845 10.792737 2.835633 3 9 0 2.376118 9.527216 -0.064878 4 8 0 1.080943 8.396615 4.428196 5 7 0 1.117181 11.147484 5.106138 6 7 0 2.113758 10.853201 5.984908 7 7 0 2.783618 12.457100 4.519341 8 7 0 -0.511819 7.354791 6.482317 9 7 0 3.779586 4.328344 12.021264 10 6 0 3.082476 11.666724 5.590896 11 6 0 1.543127 12.096554 4.239026 12 6 0 -0.119832 10.396078 5.122186 13 6 0 -0.069413 9.166187 4.162278 14 6 0 -1.364822 8.292739 4.346447 15 6 0 -1.340222 7.064083 3.417330 16 6 0 -1.495700 7.844119 5.779875 17 6 0 -2.217778 7.247589 8.039912 18 6 0 -0.891038 7.016472 7.770781 19 6 0 3.001385 4.783113 11.311470 20 6 0 0.107888 6.452304 8.693670 21 6 0 -0.130069 6.385295 10.077456 22 6 0 0.811829 5.837924 10.937162 23 6 0 2.026706 5.348316 10.427073 24 6 0 2.279011 5.420308 9.047219 25 6 0 1.328457 5.966503 8.194599 26 6 0 0.044645 9.657016 2.719535 27 6 0 1.171839 9.351103 1.951253 28 6 0 1.279275 9.837617 0.654062 29 6 0 0.299286 10.633224 0.072844 30 6 0 -0.830141 10.946835 0.828444 31 6 0 -0.934437 10.457118 2.122470 32 1 0 4.036901 11.696502 6.097875 33 1 0 0.923068 12.480188 3.441274 34 1 0 0.968975 8.013401 5.317915 35 1 0 -2.228825 8.913979 4.098467 36 1 0 -2.764045 7.040272 8.947968 37 1 0 -1.051337 6.781945 10.491108 38 1 0 0.620830 5.793477 12.003831 39 1 0 3.217415 5.046047 8.652762 40 1 0 1.521656 6.016301 7.129608 41 1 0 1.961676 8.745735 2.374592 42 1 0 0.425221 10.993997 -0.941194 43 1 0 -1.629181 11.562972 0.432329 44 1 0 -0.946825 11.053778 4.850036 45 1 0 -0.260584 10.057209 6.148820 46 1 0 -0.443455 6.472740 3.611946 47 1 0 -2.221526 6.438783 3.583332 48 1 0 -1.329103 7.377753 2.370733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876825 0.000000 3 F 8.765067 5.440925 0.000000 4 O 4.685892 4.251999 4.810764 0.000000 5 N 5.464554 3.912939 5.563236 2.833408 0.000000 6 N 5.942715 5.220841 6.198950 3.086240 1.360884 7 N 7.663478 5.382132 5.455762 4.403970 2.199191 8 N 2.570337 5.242451 7.478327 2.800304 4.351095 9 N 9.370105 12.654899 13.231509 9.027081 10.070156 10 C 7.231982 5.890335 6.088039 4.006448 2.089734 11 C 6.635319 4.071719 5.081236 3.733491 1.354271 12 C 4.104243 3.018379 5.821539 2.433379 1.447435 13 C 4.054877 2.885786 4.896919 1.409352 2.494877 14 C 2.863811 3.000301 5.914250 2.449334 3.858371 15 C 3.747848 3.839895 5.657206 2.942708 5.056190 16 C 1.755031 4.203568 7.210058 2.961651 4.265359 17 C 1.729960 6.299269 9.591048 5.024571 5.910851 18 C 2.560522 6.321289 8.853005 4.119026 5.310228 19 C 8.225772 11.552936 12.341749 8.007806 9.086341 20 C 4.004496 7.603404 9.555737 4.787635 5.994478 21 C 4.727948 8.692242 10.909609 6.117687 6.996290 22 C 6.104836 9.918372 11.709089 6.998997 7.892116 23 C 6.798126 10.192642 11.298953 6.795081 7.922748 24 C 6.321576 9.283630 9.995321 5.623979 7.048582 25 C 5.002640 7.963917 9.055122 4.489154 6.035378 26 C 5.279684 2.385420 3.633947 2.362636 3.011263 27 C 6.458661 3.638638 2.355014 2.656041 3.630877 28 C 7.625552 4.093233 1.347697 4.044739 4.643598 29 C 7.854699 3.629996 2.357000 4.958074 5.125179 30 C 6.921469 2.353770 3.618486 4.807710 4.704358 31 C 5.596774 1.365788 4.075412 3.691043 3.686192 32 H 8.015208 6.964732 6.741182 4.734424 3.132049 33 H 6.827189 3.471672 4.808794 4.204106 2.141390 34 H 4.202191 4.795801 5.765947 0.975187 3.144724 35 H 2.855694 2.270796 6.238189 3.366148 4.147252 36 H 2.465278 7.207753 10.669469 6.087031 6.833210 37 H 4.452831 8.699987 11.432971 6.626665 7.263491 38 H 6.804060 10.778727 12.754434 8.023608 8.745852 39 H 7.145568 9.726637 9.837983 5.799809 7.363223 40 H 4.940987 7.349026 8.050917 3.627361 5.530557 41 H 6.616497 4.527150 2.594897 2.261606 3.734021 42 H 8.889240 4.520053 2.593333 6.000559 6.088726 43 H 7.344396 2.558534 4.520391 5.773867 5.436876 44 H 4.164254 2.311410 6.126069 3.369022 2.081943 45 H 3.519437 3.836622 6.770756 2.741863 2.043067 46 H 4.241581 4.673920 5.549671 2.586764 5.149896 47 H 3.506065 4.421023 6.632208 3.931056 5.969737 48 H 4.639532 3.521039 4.927582 3.328596 5.260952 6 7 8 9 10 6 N 0.000000 7 N 2.273563 0.000000 8 N 4.402266 6.383317 0.000000 9 N 9.043580 11.106191 7.632528 0.000000 10 C 1.324946 1.364639 5.683869 9.781995 0.000000 11 C 2.218029 1.321888 5.633780 11.220966 2.093300 12 C 2.437658 3.611268 3.354554 9.980989 3.476925 13 C 3.306695 4.370056 2.976484 9.999159 4.269431 14 C 4.619636 5.880591 2.483807 10.054063 5.719343 15 C 5.734095 6.877872 3.188245 10.379036 6.743067 16 C 4.703701 6.417251 1.304181 8.896306 5.967221 17 C 5.998807 8.034139 2.312551 7.767981 7.322509 18 C 5.190244 7.326349 1.385066 6.863481 6.493501 19 C 8.124415 10.250391 6.502066 1.147266 8.950735 20 C 5.543357 7.787306 2.467509 5.391240 6.757630 21 C 6.461106 8.732068 3.743084 4.826473 7.638269 22 C 7.167485 9.428142 4.888617 3.501670 8.228810 23 C 7.074191 9.274105 5.102074 2.579608 8.026553 24 C 6.238701 8.382884 4.255547 3.505575 7.183971 25 C 5.420263 7.599531 2.871562 4.830628 6.507563 26 C 4.046573 4.310656 4.446169 11.351947 4.638110 27 C 4.406119 4.340522 5.229771 11.551345 4.718012 28 C 5.490509 4.905622 6.583388 12.876992 5.565024 29 C 6.188150 5.410154 7.244816 13.950941 6.266033 30 C 5.938386 5.381716 6.705996 13.796131 6.205462 31 C 4.936273 4.854776 5.367616 12.560653 5.443226 32 H 2.102950 2.154298 6.299929 9.457404 1.081130 33 H 3.245751 2.150444 6.129970 12.174912 3.153671 34 H 3.133668 4.865913 1.995583 8.149483 4.229442 35 H 5.116372 6.152676 3.325946 10.949875 6.165620 36 H 6.863754 8.929240 3.354233 7.721322 8.176540 37 H 6.848270 9.087149 4.085296 5.630218 8.059874 38 H 8.003567 10.251786 5.848737 3.482049 9.037725 39 H 6.485256 8.496885 4.893702 3.489690 7.295657 40 H 5.005649 7.063280 2.519040 5.645861 6.060617 41 H 4.183172 4.364605 4.992625 10.764591 4.486979 42 H 7.130348 6.125369 8.320479 14.956872 7.083909 43 H 6.733833 6.080784 7.453834 14.693469 6.987223 44 H 3.270372 3.999360 4.066457 10.908572 4.142444 45 H 2.509576 4.204979 2.734484 9.144860 3.752049 46 H 5.599887 6.859296 3.003617 9.651381 6.582242 47 H 6.636968 7.883383 3.488020 10.567214 7.713244 48 H 6.082293 6.879736 4.192087 11.337123 6.944549 11 12 13 14 15 11 C 0.000000 12 C 2.537129 0.000000 13 C 3.345628 1.560959 0.000000 14 C 4.789229 2.564333 1.573185 0.000000 15 C 5.857871 3.936759 2.566855 1.540604 0.000000 16 C 5.449027 2.972888 2.529581 1.507682 2.492839 17 C 7.218283 4.777812 4.830376 3.932119 4.708720 18 C 6.648736 4.362516 4.279910 3.685022 4.376822 19 C 10.277763 8.919339 8.930403 8.938276 9.293537 20 C 7.332212 5.325477 5.284894 4.945141 5.505547 21 C 8.336986 6.375043 6.536540 6.165015 6.803124 22 C 9.196210 7.447060 7.599537 7.362163 7.917238 23 C 9.168670 7.630816 7.630040 7.559504 7.963451 24 C 8.260297 6.776327 6.588577 6.604970 6.891770 25 C 7.298642 5.581970 5.334007 5.241507 5.581113 26 C 3.241242 2.519126 1.528212 2.548468 3.021270 27 C 3.592946 3.579832 2.542348 3.645783 3.700039 28 C 4.245513 4.715243 3.818031 4.797041 4.710617 29 C 4.587542 5.072253 4.360230 5.148865 5.158715 30 C 4.311185 4.386809 3.855368 4.439195 4.694494 31 C 3.647722 3.108955 2.564290 3.133024 3.654314 32 H 3.135965 4.463351 5.197196 6.620552 7.586704 33 H 1.080766 2.873433 3.533761 4.856799 5.870029 34 H 4.262135 2.626967 1.934596 2.543302 3.137804 35 H 4.937222 2.773530 2.175026 1.092674 2.162332 36 H 8.141982 5.734972 5.889260 4.969959 5.711024 37 H 8.606094 6.538730 6.833950 6.335427 7.085294 38 H 10.043487 8.312013 8.563969 8.296063 8.898773 39 H 8.484926 7.226687 6.924106 7.076881 7.228711 40 H 6.732414 5.089859 4.610676 4.610847 4.803041 41 H 3.857368 3.821725 2.738235 3.893457 3.849388 42 H 5.412949 6.117120 5.443435 6.201628 6.128437 43 H 4.983893 5.063056 4.699997 5.107312 5.406823 44 H 2.767775 1.091125 2.192227 2.837544 4.257355 45 H 3.325601 1.090239 2.185592 2.753405 4.193501 46 H 5.997252 4.216413 2.774425 2.168135 1.091675 47 H 6.827366 4.737655 3.522145 2.180239 1.093277 48 H 5.831579 4.259473 2.827534 2.177595 1.092647 16 17 18 19 20 16 C 0.000000 17 C 2.446428 0.000000 18 C 2.239268 1.373348 0.000000 19 C 7.758355 6.634485 5.716234 0.000000 20 C 3.605391 2.543344 1.472366 4.243985 0.000000 21 C 4.739442 3.041984 2.509623 3.727705 1.405695 22 C 5.995591 4.422638 3.783477 2.459042 2.430278 23 C 6.342935 5.226989 4.283907 1.432345 2.811644 24 C 5.549670 4.957291 3.771770 2.460625 2.429772 25 C 4.163196 3.773711 2.491629 3.730146 1.405299 26 C 3.876202 6.263411 5.776077 10.311091 6.779710 27 C 4.903582 7.279151 6.600975 10.574850 7.415876 28 C 6.160234 8.572538 7.957186 11.920320 8.801579 29 C 6.600855 9.015116 8.588131 12.954994 9.583077 30 C 5.881028 8.222848 7.977938 12.750133 9.107276 31 C 4.529833 6.853040 6.613875 11.494466 7.765670 32 H 6.749197 7.917408 6.998991 8.720597 7.048184 33 H 5.728231 7.641497 7.203318 11.202872 8.036638 34 H 2.513302 4.260415 3.235748 7.105502 3.817619 35 H 2.123489 4.279248 4.344663 9.820721 5.712789 36 H 3.505949 1.079793 2.212350 6.627299 2.942511 37 H 4.849886 2.754228 2.735120 4.592698 2.164082 38 H 6.886397 5.087710 4.658345 2.677170 3.413844 39 H 6.188388 5.896074 4.641105 2.680398 3.412974 40 H 3.777186 4.040803 2.689338 4.604164 2.152935 41 H 4.935820 7.197786 6.344067 9.831132 6.973313 42 H 7.667101 10.083714 9.667044 13.976390 10.656372 43 H 6.514901 8.766088 8.664202 13.629540 9.868439 44 H 3.386410 5.126178 4.983342 9.831568 6.087651 45 H 2.561132 3.911624 3.503471 8.069045 4.428021 46 H 2.772692 4.832753 4.218043 8.602583 5.111586 47 H 2.706768 4.529381 4.431552 9.473340 5.616218 48 H 3.444924 5.739884 5.429820 10.267525 6.549880 21 22 23 24 25 21 C 0.000000 22 C 1.387761 0.000000 23 C 2.418519 1.405643 0.000000 24 C 2.792177 2.428767 1.404578 0.000000 25 C 2.418230 2.793759 2.419432 1.388828 0.000000 26 C 8.054420 9.094142 9.049840 7.936099 6.726395 27 C 8.747922 9.654977 9.412366 8.187167 7.103479 28 C 10.134354 11.043468 10.780734 9.537147 8.476299 29 C 10.877569 11.886589 11.752629 10.565662 9.423395 30 C 10.336438 11.444789 11.473390 10.380635 9.150054 31 C 8.972655 10.103721 10.189929 9.145919 7.883975 32 H 7.836428 8.254860 7.942436 7.153978 6.675688 33 H 9.071698 10.016005 10.044053 9.116309 8.073817 34 H 5.148966 6.027714 5.858752 4.727371 3.548849 35 H 6.822560 8.091689 8.418714 7.550925 6.174153 36 H 2.939825 4.264904 5.291669 5.297788 4.297571 37 H 1.084977 2.135773 3.396136 3.876866 3.406218 38 H 2.150586 1.084546 2.158893 3.410334 3.878263 39 H 3.876723 3.410630 2.158086 1.084559 2.150654 40 H 3.399141 3.877259 3.402140 2.146165 1.083518 41 H 8.323532 9.115652 8.740088 7.462112 6.480553 42 H 11.956551 12.954917 12.793591 11.587534 10.466816 43 H 11.049170 12.210087 12.324057 11.279300 10.016033 44 H 7.056042 8.206771 8.514548 7.730352 6.499490 45 H 5.379048 6.471526 6.760829 6.029188 4.841914 46 H 6.473691 7.459056 7.335665 6.169411 4.939297 47 H 6.822808 7.977537 8.128554 7.151657 5.838597 48 H 7.862329 8.963167 8.960172 7.837445 6.555277 26 27 28 29 30 26 C 0.000000 27 C 1.398000 0.000000 28 C 2.413112 1.389584 0.000000 29 C 2.832454 2.435899 1.389670 0.000000 30 C 2.450532 2.795529 2.389646 1.394593 0.000000 31 C 1.398302 2.385158 2.727733 2.398761 1.387517 32 H 5.613448 5.559133 6.379268 7.169472 7.212281 33 H 3.043490 3.474654 3.857281 3.891876 3.500256 34 H 3.210519 3.628362 5.017527 5.901078 5.656607 35 H 2.760838 4.045506 5.002380 5.054977 4.096568 36 H 7.316384 8.353750 9.641704 10.052916 9.215633 37 H 8.358503 9.190877 10.561078 11.189136 10.524368 38 H 10.072591 10.677764 12.066726 12.879247 12.391598 39 H 8.156635 8.223632 9.523378 10.646456 10.602922 40 H 5.906362 6.169168 7.522892 8.521038 8.339411 41 H 2.150449 1.081449 2.148977 3.409428 3.876811 42 H 3.915774 3.409221 2.147432 1.083646 2.170202 43 H 3.415505 3.878815 3.388972 2.170863 1.083973 44 H 2.733678 3.973762 4.903139 4.954919 4.024705 45 H 3.466023 4.491101 5.710670 6.128844 5.424226 46 H 3.342791 3.694868 4.799925 5.512398 5.283459 47 H 4.029727 4.760274 5.691073 6.022570 5.463322 48 H 2.684005 3.213220 3.975114 4.304653 3.919945 31 32 33 34 35 31 C 0.000000 32 H 6.484915 0.000000 33 H 3.046699 4.167451 0.000000 34 H 4.450348 4.856515 4.845211 0.000000 35 H 2.821574 7.141386 4.804599 3.538929 0.000000 36 H 7.849186 8.721031 8.573865 5.297141 5.226366 37 H 9.140824 8.327276 9.277306 5.688592 6.840900 38 H 11.036743 9.021949 10.868341 7.053421 8.963975 39 H 9.442578 7.171301 9.364298 4.998188 8.084803 40 H 7.129143 6.297269 7.466186 2.752471 5.625874 41 H 3.373406 5.184248 4.020281 3.191382 4.534353 42 H 3.394546 7.942685 4.654314 6.953852 6.063713 43 H 2.135922 8.013784 4.050804 6.574102 4.562599 44 H 2.792091 5.177618 2.741488 3.623961 2.605210 45 H 4.101889 4.599810 3.821343 2.525741 3.063477 46 H 4.281924 7.317180 6.163274 2.697948 3.063316 47 H 4.465169 8.551868 6.812285 3.958219 2.528243 48 H 3.114464 7.831806 5.679188 3.790922 2.480838 36 37 38 39 40 36 H 0.000000 37 H 2.319781 0.000000 38 H 4.727597 2.462020 0.000000 39 H 6.312048 4.961361 4.304715 0.000000 40 H 4.766780 4.301882 4.961773 2.477295 0.000000 41 H 8.273471 8.877644 10.160509 7.394592 5.500327 42 H 11.117503 12.272699 13.951966 11.628347 9.545547 43 H 9.708700 11.152182 13.124378 11.555749 9.249156 44 H 6.016940 7.076805 9.016934 8.239809 6.055247 45 H 4.817100 5.496191 7.296400 6.593780 4.524075 46 H 5.846398 6.912887 8.486333 6.391185 4.055114 47 H 5.425444 7.014591 8.910680 7.564451 5.173585 48 H 6.740398 8.146940 9.955338 8.097627 5.712028 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960189 2.535915 0.000000 44 H 4.462541 5.951842 4.499003 0.000000 45 H 4.572002 7.184441 6.067838 1.775082 0.000000 46 H 3.533017 6.475141 6.117710 4.772019 4.395178 47 H 4.927703 6.944536 6.044585 4.952533 4.849745 48 H 3.563793 5.208045 4.622069 4.450420 4.753436 46 47 48 46 H 0.000000 47 H 1.778626 0.000000 48 H 1.773141 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320796 0.0727547 0.0650956 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8467621118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7881165895 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000553 0.000232 -0.000353 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120206 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002171 0.000005036 -0.000022217 2 9 0.000001967 0.000001571 -0.000003192 3 9 0.000005376 -0.000000571 -0.000003306 4 8 0.000001436 0.000008882 0.000007636 5 7 -0.000003128 0.000012954 -0.000004652 6 7 0.000004288 -0.000005699 -0.000011784 7 7 0.000004936 0.000002529 -0.000000083 8 7 -0.000007198 -0.000000823 0.000000596 9 7 0.027138036 -0.015855030 0.024749333 10 6 -0.000002025 0.000000343 -0.000001309 11 6 -0.000006290 0.000002801 0.000007765 12 6 -0.000004355 -0.000002499 -0.000001841 13 6 0.000001062 -0.000016281 0.000004497 14 6 -0.000006947 -0.000000465 -0.000005592 15 6 -0.000001111 0.000004082 -0.000003120 16 6 -0.000021938 0.000011180 0.000000365 17 6 0.000026256 -0.000001264 -0.000003083 18 6 -0.000037156 0.000006476 -0.000007134 19 6 -0.026548382 0.015513058 -0.024212135 20 6 0.000076346 -0.000038983 0.000069937 21 6 -0.000062555 0.000037271 -0.000128297 22 6 0.000403235 -0.000164604 -0.000155705 23 6 -0.000764174 0.000446332 -0.000701322 24 6 -0.000074369 -0.000029318 0.000460053 25 6 -0.000117088 0.000068965 -0.000039670 26 6 0.000017303 0.000003601 0.000004183 27 6 -0.000002672 -0.000002447 -0.000002211 28 6 -0.000004750 0.000001648 0.000003300 29 6 0.000001845 0.000000442 -0.000000073 30 6 -0.000001122 -0.000001132 -0.000000395 31 6 -0.000001158 0.000000071 0.000001055 32 1 -0.000000439 0.000000771 0.000000634 33 1 -0.000001203 0.000001290 0.000001637 34 1 -0.000009625 -0.000013789 0.000005715 35 1 0.000005141 0.000004356 -0.000002395 36 1 0.000003053 0.000002554 -0.000001804 37 1 -0.000010937 0.000003601 -0.000010682 38 1 -0.000008429 0.000000521 0.000017765 39 1 0.000015236 -0.000004143 -0.000010541 40 1 -0.000011483 0.000004068 -0.000005416 41 1 0.000000259 0.000000900 0.000001555 42 1 0.000000090 -0.000000535 -0.000000493 43 1 0.000000209 0.000000066 -0.000000225 44 1 -0.000009469 -0.000011375 0.000001698 45 1 0.000011940 0.000004655 0.000002492 46 1 0.000003364 0.000002719 -0.000003360 47 1 0.000003752 -0.000002488 0.000004838 48 1 -0.000004957 -0.000001295 -0.000003014 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138036 RMS 0.004665068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004881 RMS 0.002481830 Search for a local minimum. Step number 228 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312012 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 -0.00002 0.00000 -0.00002 -0.00002 3.31651 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58097 -0.00000 0.00000 -0.00000 -0.00000 2.58096 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55920 -0.00000 0.00000 -0.00000 -0.00000 2.55920 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50379 R11 2.57879 -0.00000 0.00000 -0.00000 -0.00000 2.57879 R12 2.49801 0.00000 0.00000 0.00000 0.00000 2.49801 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61739 0.00000 0.00000 0.00000 0.00000 2.61740 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94979 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84910 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78237 0.00005 0.00000 0.00007 0.00007 2.78243 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65638 -0.00012 0.00000 -0.00014 -0.00014 2.65623 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55632 A2 1.86816 -0.00001 0.00000 -0.00001 -0.00001 1.86816 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10183 0.00000 0.00000 0.00001 0.00001 2.10184 A5 2.26491 -0.00000 0.00000 -0.00000 -0.00000 2.26490 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96724 0.00001 0.00000 0.00002 0.00002 1.96725 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95477 0.00000 0.00000 0.00000 0.00000 1.95477 A16 1.90928 -0.00000 0.00000 -0.00000 -0.00000 1.90928 A17 1.85681 0.00000 0.00000 0.00000 0.00000 1.85681 A18 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A19 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91595 A20 1.90115 0.00000 0.00000 0.00000 0.00000 1.90115 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A23 1.86773 0.00000 0.00000 0.00000 0.00000 1.86773 A24 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A25 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90700 A26 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92622 -0.00001 0.00000 -0.00001 -0.00001 1.92621 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91502 0.00000 0.00000 0.00001 0.00001 1.91502 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 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Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032641 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.383287D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012782 7.923671 6.659039 2 9 0 -2.049908 10.793135 2.835048 3 9 0 2.376224 9.527263 -0.065057 4 8 0 1.080571 8.396780 4.427904 5 7 0 1.116939 11.147667 5.105823 6 7 0 2.113446 10.853327 5.984652 7 7 0 2.783489 12.457194 4.519134 8 7 0 -0.512396 7.355091 6.481889 9 7 0 3.796859 4.317699 12.037871 10 6 0 3.082235 11.666797 5.590703 11 6 0 1.542993 12.096716 4.238742 12 6 0 -0.120121 10.396330 5.121786 13 6 0 -0.069707 9.166434 4.161887 14 6 0 -1.365187 8.293077 4.345952 15 6 0 -1.340598 7.064418 3.416840 16 6 0 -1.496203 7.844477 5.779373 17 6 0 -2.218442 7.247991 8.039362 18 6 0 -0.891705 7.016793 7.770335 19 6 0 3.000775 4.782992 11.311660 20 6 0 0.107152 6.452557 8.693312 21 6 0 -0.130836 6.385531 10.077014 22 6 0 0.811092 5.838061 10.936753 23 6 0 2.025793 5.348471 10.426843 24 6 0 2.278145 5.420451 9.047228 25 6 0 1.327688 5.966707 8.194413 26 6 0 0.044509 9.657252 2.719151 27 6 0 1.171748 9.351253 1.950970 28 6 0 1.279337 9.837751 0.653785 29 6 0 0.299460 10.633425 0.072474 30 6 0 -0.830011 10.947125 0.827972 31 6 0 -0.934460 10.457425 2.121992 32 1 0 4.036630 11.696518 6.097742 33 1 0 0.923004 12.480387 3.440955 34 1 0 0.968489 8.013570 5.317619 35 1 0 -2.229130 8.914373 4.097901 36 1 0 -2.764781 7.040712 8.947381 37 1 0 -1.052105 6.782212 10.490646 38 1 0 0.620038 5.793606 12.003425 39 1 0 3.216578 5.046135 8.652858 40 1 0 1.521009 6.016480 7.129441 41 1 0 1.961502 8.745828 2.374385 42 1 0 0.425512 10.994183 -0.941555 43 1 0 -1.628970 11.563319 0.431781 44 1 0 -0.947054 11.054079 4.849574 45 1 0 -0.260969 10.057470 6.148409 46 1 0 -0.443883 6.473017 3.611525 47 1 0 -2.221955 6.439177 3.582780 48 1 0 -1.329380 7.378081 2.370241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876869 0.000000 3 F 8.765065 5.440927 0.000000 4 O 4.685865 4.252012 4.810760 0.000000 5 N 5.464543 3.912932 5.563228 2.833421 0.000000 6 N 5.942718 5.220837 6.198909 3.086247 1.360882 7 N 7.663471 5.382097 5.455746 4.404000 2.199194 8 N 2.570330 5.242475 7.478299 2.800270 4.351083 9 N 9.397132 12.681006 13.252873 9.051449 10.093747 10 C 7.231983 5.890315 6.087994 4.006467 2.089735 11 C 6.635302 4.071686 5.081245 3.733517 1.354270 12 C 4.104227 3.018394 5.821542 2.433379 1.447439 13 C 4.054864 2.885802 4.896921 1.409351 2.494881 14 C 2.863808 3.000327 5.914252 2.449327 3.858373 15 C 3.747848 3.839913 5.657206 2.942702 5.056192 16 C 1.755020 4.203596 7.210051 2.961634 4.265354 17 C 1.729975 6.299312 9.591019 5.024523 5.910828 18 C 2.560542 6.321333 8.852976 4.118990 5.310216 19 C 8.226398 11.553535 12.342117 8.008292 9.086822 20 C 4.004551 7.603471 9.555706 4.787614 5.994481 21 C 4.728006 8.692288 10.909511 6.117603 6.996257 22 C 6.104967 9.918452 11.708957 6.998912 7.892097 23 C 6.798180 10.192697 11.298897 6.795065 7.922749 24 C 6.321667 9.283801 9.995462 5.624133 7.048693 25 C 5.002675 7.964003 9.055155 4.489199 6.035407 26 C 5.279683 2.385423 3.633952 2.362636 3.011253 27 C 6.458652 3.638637 2.355018 2.656037 3.630869 28 C 7.625553 4.093231 1.347701 4.044734 4.643586 29 C 7.854715 3.629993 2.357003 4.958073 5.125165 30 C 6.921496 2.353766 3.618488 4.807712 4.704343 31 C 5.596796 1.365787 4.075416 3.691048 3.686180 32 H 8.015214 6.964713 6.741121 4.734440 3.132050 33 H 6.827162 3.471621 4.808837 4.204134 2.141387 34 H 4.202144 4.795817 5.765950 0.975195 3.144751 35 H 2.855701 2.270829 6.238200 3.366144 4.147250 36 H 2.465285 7.207797 10.669438 6.086980 6.833183 37 H 4.452910 8.700075 11.432918 6.626612 7.263489 38 H 6.804191 10.778824 12.754318 8.023536 8.745844 39 H 7.145660 9.726808 9.838127 5.799964 7.363330 40 H 4.941044 7.349128 8.050950 3.627412 5.530586 41 H 6.616473 4.527150 2.594901 2.261596 3.734016 42 H 8.889259 4.520050 2.593334 6.000557 6.088711 43 H 7.344434 2.558528 4.520393 5.773871 5.436861 44 H 4.164235 2.311427 6.126087 3.369022 2.081945 45 H 3.519420 3.836648 6.770751 2.741853 2.043073 46 H 4.241577 4.673933 5.549656 2.586754 5.149898 47 H 3.506065 4.421046 6.632213 3.931046 5.969736 48 H 4.639536 3.521051 4.927592 3.328602 5.260957 6 7 8 9 10 6 N 0.000000 7 N 2.273563 0.000000 8 N 4.402266 6.383316 0.000000 9 N 9.065858 11.126982 7.659267 0.000000 10 C 1.324946 1.364638 5.683872 9.802343 0.000000 11 C 2.218024 1.321890 5.633768 11.243640 2.093297 12 C 2.437664 3.611275 3.354534 10.006235 3.476932 13 C 3.306696 4.370064 2.976465 10.024555 4.269434 14 C 4.619643 5.880594 2.483807 10.080475 5.719349 15 C 5.734100 6.877876 3.188249 10.404812 6.743072 16 C 4.703710 6.417253 1.304188 8.923199 5.967230 17 C 5.998795 8.034123 2.312528 7.794777 7.322497 18 C 5.190240 7.326345 1.385068 6.890545 6.493500 19 C 8.124860 10.250805 6.502673 1.173725 8.951132 20 C 5.543359 7.787311 2.467549 5.418269 6.757633 21 C 6.461071 8.732034 3.743068 4.852595 7.638232 22 C 7.167449 9.428102 4.888641 3.526864 8.228761 23 C 7.074192 9.274108 5.102116 2.606641 8.026554 24 C 6.238802 8.383005 4.255692 3.530794 7.184078 25 C 5.420287 7.599570 2.871629 4.856769 6.507593 26 C 4.046553 4.310641 4.446154 11.376709 4.638088 27 C 4.406088 4.340513 5.229744 11.574690 4.717983 28 C 5.490471 4.905597 6.583365 12.899857 5.564980 29 C 6.188113 5.410112 7.244804 13.974653 6.265983 30 C 5.938357 5.381670 6.705995 13.820965 6.205417 31 C 4.936254 4.854741 5.367617 12.585955 5.443195 32 H 2.102950 2.154297 6.299936 9.475737 1.081130 33 H 3.245746 2.150445 6.129952 12.198176 3.153668 34 H 3.133701 4.865964 1.995530 8.174407 4.229488 35 H 5.116379 6.152672 3.325949 10.976570 6.165622 36 H 6.863738 8.929219 3.354210 7.747326 8.176524 37 H 6.848261 9.087143 4.085292 5.655102 8.059863 38 H 8.003542 10.251758 5.848760 3.503096 9.037688 39 H 6.485346 8.497002 4.893835 3.510792 7.295753 40 H 5.005658 7.063311 2.519114 5.670806 6.060629 41 H 4.183141 4.364614 4.992586 10.787022 4.486960 42 H 7.130308 6.125322 8.320467 14.980217 7.083853 43 H 6.733806 6.080729 7.453840 14.718695 6.987176 44 H 3.270377 3.999360 4.066435 10.934128 4.142447 45 H 2.509592 4.204990 2.734462 9.170426 3.752064 46 H 5.599891 6.859305 3.003620 9.676394 6.582250 47 H 6.636973 7.883385 3.488026 10.593176 7.713248 48 H 6.082299 6.879741 4.192093 11.362542 6.944553 11 12 13 14 15 11 C 0.000000 12 C 2.537130 0.000000 13 C 3.345634 1.560959 0.000000 14 C 4.789225 2.564328 1.573182 0.000000 15 C 5.857871 3.936755 2.566852 1.540603 0.000000 16 C 5.449018 2.972873 2.529570 1.507681 2.492843 17 C 7.218258 4.777786 4.830352 3.932115 4.708717 18 C 6.648724 4.362502 4.279899 3.685035 4.376835 19 C 10.278223 8.919871 8.930939 8.938871 9.294117 20 C 7.332214 5.325485 5.284904 4.945183 5.505588 21 C 8.336951 6.375022 6.536504 6.165016 6.803111 22 C 9.196184 7.447068 7.599518 7.362197 7.917247 23 C 9.168670 7.630823 7.630048 7.559543 7.963492 24 C 8.260418 6.776441 6.588729 6.605138 6.891966 25 C 7.298678 5.582002 5.334063 5.241586 5.581211 26 C 3.241234 2.519125 1.528213 2.548470 3.021271 27 C 3.592951 3.579830 2.542345 3.645780 3.700036 28 C 4.245510 4.715244 3.818031 4.797043 4.710616 29 C 4.587525 5.072259 4.360234 5.148873 5.158719 30 C 4.311156 4.386816 3.855375 4.439208 4.694503 31 C 3.647695 3.108961 2.564298 3.133037 3.654322 32 H 3.135963 4.463357 5.197198 6.620560 7.586710 33 H 1.080766 2.873429 3.533766 4.856789 5.870025 34 H 4.262173 2.626970 1.934596 2.543287 3.137791 35 H 4.937211 2.773527 2.175026 1.092673 2.162329 36 H 8.141952 5.734943 5.889233 4.969953 5.711019 37 H 8.606091 6.538739 6.833946 6.335456 7.085309 38 H 10.043473 8.312031 8.563961 8.296105 8.898791 39 H 8.485046 7.226798 6.924258 7.077051 7.228914 40 H 6.732451 5.089899 4.610744 4.610947 4.803163 41 H 3.857387 3.821718 2.738227 3.893447 3.849379 42 H 5.412931 6.117127 5.443439 6.201637 6.128442 43 H 4.983856 5.063066 4.700006 5.107328 5.406834 44 H 2.767769 1.091124 2.192226 2.837534 4.257346 45 H 3.325603 1.090238 2.185589 2.753404 4.193499 46 H 5.997256 4.216407 2.774419 2.168134 1.091675 47 H 6.827362 4.737647 3.522139 2.180236 1.093276 48 H 5.831582 4.259476 2.827540 2.177599 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446421 0.000000 18 C 2.239287 1.373339 0.000000 19 C 7.758976 6.635087 5.716840 0.000000 20 C 3.605444 2.543375 1.472401 4.244555 0.000000 21 C 4.739458 3.042032 2.509618 3.728199 1.405618 22 C 5.995655 4.422765 3.783534 2.459358 2.430260 23 C 6.342987 5.227024 4.283939 1.432919 2.811640 24 C 5.549818 4.957317 3.771832 2.460935 2.429755 25 C 4.163268 3.773694 2.491631 3.730634 1.405225 26 C 3.876198 6.263396 5.776070 10.311602 6.779719 27 C 4.903571 7.279122 6.600950 10.575295 7.415859 28 C 6.160229 8.572518 7.957167 11.920748 8.801564 29 C 6.600859 9.015115 8.588129 12.955461 9.583083 30 C 5.881038 8.222863 7.977952 12.750654 9.107304 31 C 4.529844 6.853053 6.613890 11.495010 7.765704 32 H 6.749209 7.917399 6.998992 8.720939 7.048185 33 H 5.728213 7.641466 7.203302 11.203349 8.036641 34 H 2.513269 4.260344 3.235692 7.106008 3.817586 35 H 2.123489 4.279259 4.344685 9.821331 5.712841 36 H 3.505938 1.079791 2.212334 6.627877 2.942529 37 H 4.849920 2.754285 2.735115 4.593123 2.164015 38 H 6.886463 5.087828 4.658391 2.677273 3.413813 39 H 6.188533 5.896099 4.641156 2.680493 3.412944 40 H 3.777278 4.040801 2.689342 4.604580 2.152869 41 H 4.935799 7.197737 6.344024 9.831533 6.973274 42 H 7.667106 10.083715 9.667042 13.976843 10.656377 43 H 6.514918 8.766118 8.664227 13.630083 9.868480 44 H 3.386390 5.126157 4.983331 9.832113 6.087666 45 H 2.561119 3.911595 3.503454 8.069588 4.428029 46 H 2.772696 4.832741 4.218048 8.603135 5.111615 47 H 2.706770 4.529384 4.431571 9.473935 5.616267 48 H 3.444930 5.739886 5.429835 10.268092 6.549920 21 22 23 24 25 21 C 0.000000 22 C 1.387841 0.000000 23 C 2.418454 1.405420 0.000000 24 C 2.791957 2.428363 1.404351 0.000000 25 C 2.418034 2.793537 2.419362 1.388905 0.000000 26 C 8.054381 9.094111 9.049840 7.936257 6.726453 27 C 8.747846 9.654889 9.412337 8.187319 7.103523 28 C 10.134280 11.043378 10.780700 9.537297 8.476342 29 C 10.877526 11.886540 11.752614 10.565817 9.423449 30 C 10.336429 11.444789 11.473399 10.380796 9.150119 31 C 8.972652 10.103735 10.189949 9.146082 7.884044 32 H 7.836387 8.254795 7.942436 7.154073 6.675712 33 H 9.071666 10.015988 10.044053 9.116436 8.073856 34 H 5.148870 6.027626 5.858739 4.727520 3.548889 35 H 6.822585 8.091757 8.418761 7.551083 6.174228 36 H 2.939898 4.265071 5.291700 5.297765 4.297528 37 H 1.084981 2.135868 3.396047 3.876650 3.406045 38 H 2.150639 1.084559 2.158681 3.409936 3.878054 39 H 3.876516 3.410232 2.157869 1.084571 2.150705 40 H 3.398966 3.877040 3.402044 2.146255 1.083520 41 H 8.323423 9.115520 8.740038 7.462254 6.480584 42 H 11.956506 12.954862 12.793570 11.587688 10.466868 43 H 11.049182 12.210115 12.324078 11.279464 10.016104 44 H 7.056039 8.206806 8.514560 7.730458 6.499519 45 H 5.379034 6.471550 6.760840 6.029278 4.841932 46 H 6.473653 7.459027 7.335698 6.169619 4.939400 47 H 6.822809 7.977570 8.128604 7.151846 5.838694 48 H 7.862316 8.963170 8.960209 7.837647 6.555377 26 27 28 29 30 26 C 0.000000 27 C 1.398000 0.000000 28 C 2.413113 1.389584 0.000000 29 C 2.832457 2.435898 1.389669 0.000000 30 C 2.450534 2.795527 2.389645 1.394593 0.000000 31 C 1.398304 2.385157 2.727733 2.398762 1.387518 32 H 5.613423 5.559095 6.379212 7.169411 7.212230 33 H 3.043492 3.474681 3.857307 3.891881 3.500233 34 H 3.210524 3.628365 5.017530 5.901083 5.656614 35 H 2.760843 4.045509 5.002389 5.054994 4.096590 36 H 7.316368 8.353719 9.641683 10.052916 9.215650 37 H 8.358502 9.190841 10.561050 11.189141 10.524405 38 H 10.072574 10.677691 12.066652 12.879216 12.391616 39 H 8.156795 8.223787 9.523531 10.646613 10.603085 40 H 5.906431 6.169218 7.522940 8.521100 8.339489 41 H 2.150447 1.081449 2.148978 3.409428 3.876809 42 H 3.915777 3.409221 2.147432 1.083647 2.170202 43 H 3.415507 3.878814 3.388971 2.170863 1.083973 44 H 2.733683 3.973769 4.903154 4.954939 4.024726 45 H 3.466021 4.491093 5.710667 6.128849 5.424237 46 H 3.342785 3.694854 4.799911 5.512390 5.283456 47 H 4.029730 4.760274 5.691077 6.022582 5.463339 48 H 2.684014 3.213228 3.975123 4.304663 3.919954 31 32 33 34 35 31 C 0.000000 32 H 6.484880 0.000000 33 H 3.046672 4.167449 0.000000 34 H 4.450356 4.856562 4.845244 0.000000 35 H 2.821594 7.141389 4.804579 3.538916 0.000000 36 H 7.849199 8.721019 8.573829 5.297068 5.226374 37 H 9.140864 8.327259 9.277306 5.688520 6.840957 38 H 11.036774 9.021894 10.868336 7.053344 8.964053 39 H 9.442742 7.171381 9.364428 4.998339 8.084963 40 H 7.129225 6.297268 7.466233 2.752516 5.625972 41 H 3.373405 5.184218 4.020321 3.191380 4.534348 42 H 3.394548 7.942616 4.654320 6.953857 6.063732 43 H 2.135922 8.013731 4.050767 6.574110 4.562625 44 H 2.792106 5.177622 2.741474 3.623958 2.605200 45 H 4.101900 4.599826 3.821338 2.525730 3.063480 46 H 4.281924 7.317188 6.163276 2.697935 3.063313 47 H 4.465183 8.551875 6.812276 3.958196 2.528240 48 H 3.114474 7.831809 5.679190 3.790922 2.480837 36 37 38 39 40 36 H 0.000000 37 H 2.319860 0.000000 38 H 4.727756 2.462093 0.000000 39 H 6.312030 4.961157 4.304303 0.000000 40 H 4.766755 4.301739 4.961566 2.477362 0.000000 41 H 8.273419 8.877574 10.160392 7.394740 5.500358 42 H 11.117506 12.272704 13.951929 11.628503 9.545607 43 H 9.708733 11.152244 13.124427 11.555913 9.249240 44 H 6.016915 7.076834 9.016981 8.239915 6.055290 45 H 4.817068 5.496202 7.296432 6.593866 4.524099 46 H 5.846383 6.912875 8.486313 6.391401 4.055238 47 H 5.425445 7.014616 8.910721 7.564648 5.173708 48 H 6.740398 8.146958 9.955352 8.097839 5.712150 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.462543 5.951865 4.499025 0.000000 45 H 4.571985 7.184447 6.067854 1.775082 0.000000 46 H 3.532997 6.475131 6.117711 4.772009 4.395173 47 H 4.927695 6.944549 6.044606 4.952520 4.849739 48 H 3.563798 5.208054 4.622078 4.450419 4.753440 46 47 48 46 H 0.000000 47 H 1.778626 0.000000 48 H 1.773142 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319381 0.0727023 0.0650447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9746285976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9159972490 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000518 -0.000242 0.000369 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157204 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000570 -0.000010447 0.000010298 2 9 -0.000000815 -0.000000367 0.000001914 3 9 -0.000002142 0.000001123 0.000002446 4 8 -0.000003276 -0.000000710 0.000020646 5 7 -0.000009640 0.000010002 -0.000005396 6 7 0.000005624 -0.000010168 -0.000007113 7 7 -0.000003346 -0.000001639 -0.000000408 8 7 0.000000822 -0.000011730 -0.000004777 9 7 -0.015868140 0.009272795 -0.014472659 10 6 0.000000540 -0.000000355 0.000001078 11 6 -0.000002943 0.000008762 0.000003434 12 6 0.000001876 0.000001840 -0.000003701 13 6 0.000005715 -0.000007151 0.000002215 14 6 -0.000007887 0.000003495 -0.000008535 15 6 -0.000002758 -0.000001596 -0.000000393 16 6 0.000009553 0.000002090 0.000001901 17 6 -0.000012360 0.000010674 0.000004440 18 6 0.000021346 -0.000008060 0.000002703 19 6 0.015522865 -0.009071237 0.014159605 20 6 -0.000044147 0.000025414 -0.000040604 21 6 0.000029889 -0.000036731 0.000072461 22 6 -0.000235865 0.000098003 0.000091331 23 6 0.000446511 -0.000261576 0.000410336 24 6 0.000043232 0.000016842 -0.000268711 25 6 0.000076070 -0.000022603 0.000025700 26 6 0.000014119 0.000003041 0.000001072 27 6 -0.000001202 -0.000004357 -0.000000833 28 6 0.000003474 -0.000000352 -0.000001582 29 6 0.000000159 0.000000991 0.000000585 30 6 -0.000000174 -0.000001499 -0.000000767 31 6 0.000001331 -0.000000198 -0.000000786 32 1 -0.000000761 0.000000704 0.000000682 33 1 -0.000001054 0.000001887 0.000001362 34 1 -0.000001291 -0.000004008 -0.000009339 35 1 0.000004493 0.000005803 -0.000002117 36 1 -0.000001282 0.000003638 0.000002189 37 1 0.000004230 -0.000006474 0.000006048 38 1 0.000004026 -0.000000761 -0.000010453 39 1 -0.000008638 0.000003352 0.000006602 40 1 0.000006450 -0.000004076 0.000003295 41 1 0.000001130 0.000001253 -0.000000002 42 1 0.000000063 -0.000000597 -0.000000089 43 1 0.000000399 -0.000000008 -0.000000058 44 1 -0.000010170 -0.000011720 0.000001213 45 1 0.000013002 0.000007346 0.000004744 46 1 0.000003400 0.000002963 -0.000004341 47 1 0.000003366 -0.000003973 0.000003040 48 1 -0.000005222 0.000000376 0.000001323 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868140 RMS 0.002727927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393094 RMS 0.001451267 Search for a local minimum. Step number 229 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311988 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 0.00001 0.00000 0.00002 0.00002 3.31653 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58096 0.00000 0.00000 0.00000 0.00000 2.58097 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55920 0.00000 0.00000 0.00000 0.00000 2.55920 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50379 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57879 0.00000 0.00000 0.00000 0.00000 2.57879 R12 2.49801 -0.00000 0.00000 -0.00000 -0.00000 2.49801 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84910 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78243 -0.00003 0.00000 -0.00007 -0.00007 2.78237 R32 2.70782 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65623 0.00007 0.00000 0.00015 0.00015 2.65638 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55632 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86816 0.00000 0.00000 0.00001 0.00001 1.86816 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A5 2.26490 0.00000 0.00000 0.00000 0.00000 2.26490 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96725 -0.00001 0.00000 -0.00001 -0.00001 1.96724 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01420 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95477 0.00000 0.00000 0.00000 0.00000 1.95477 A16 1.90928 0.00000 0.00000 0.00000 0.00000 1.90928 A17 1.85681 -0.00000 0.00000 -0.00000 -0.00000 1.85681 A18 1.92413 -0.00000 0.00000 -0.00000 -0.00000 1.92413 A19 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A20 1.90115 0.00000 0.00000 0.00000 0.00000 1.90115 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A23 1.86773 0.00000 0.00000 0.00000 0.00000 1.86773 A24 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A25 1.90700 0.00000 0.00000 0.00000 0.00000 1.90700 A26 1.92869 -0.00000 0.00000 -0.00001 -0.00001 1.92868 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92621 0.00000 0.00000 0.00001 0.00001 1.92622 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91502 -0.00000 0.00000 -0.00001 -0.00001 1.91502 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16305 A42 1.93161 -0.00001 0.00000 -0.00002 -0.00002 1.93159 A43 2.11019 0.00000 0.00000 0.00001 0.00001 2.11019 A44 2.24108 0.00000 0.00000 0.00001 0.00001 2.24110 A45 1.98851 0.00001 0.00000 0.00002 0.00002 1.98853 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21066 -0.00001 0.00000 -0.00001 -0.00001 2.21065 A48 2.11822 -0.00002 0.00000 -0.00004 -0.00004 2.11818 A49 2.09343 -0.00002 0.00000 -0.00005 -0.00005 2.09338 A50 2.07153 0.00004 0.00000 0.00009 0.00009 2.07162 A51 2.11031 0.00001 0.00000 0.00003 0.00003 2.11034 A52 2.09627 0.00000 0.00000 0.00000 0.00000 2.09627 A53 2.07641 -0.00002 0.00000 -0.00003 -0.00003 2.07638 A54 2.09354 -0.00004 0.00000 -0.00009 -0.00009 2.09346 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09969 -0.00000 0.00000 -0.00001 -0.00001 2.09968 A59 2.08734 0.00001 0.00000 0.00002 0.00002 2.08736 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09476 A61 2.08864 0.00002 0.00000 0.00004 0.00004 2.08867 A62 2.09970 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10873 0.00001 0.00000 0.00003 0.00003 2.10876 A64 2.08064 0.00000 0.00000 0.00000 0.00000 2.08064 A65 2.09379 -0.00001 0.00000 -0.00003 -0.00003 2.09376 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13487 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14454 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D2 3.13279 -0.00000 0.00000 -0.00000 -0.00000 3.13279 D3 0.00752 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D4 -3.10964 -0.00000 0.00000 -0.00001 -0.00001 -3.10965 D5 1.16493 0.00000 0.00000 0.00001 0.00001 1.16494 D6 -0.95063 0.00000 0.00000 0.00001 0.00001 -0.95063 D7 -3.04934 0.00001 0.00000 0.00001 0.00001 -3.04933 D8 0.01099 0.00000 0.00000 0.00000 0.00000 0.01099 D9 3.06141 -0.00000 0.00000 -0.00000 -0.00000 3.06140 D10 -0.01337 -0.00000 0.00000 -0.00000 -0.00000 -0.01337 D11 3.12861 0.00000 0.00000 0.00000 0.00000 3.12861 D12 -3.05264 0.00000 0.00000 0.00000 0.00000 -3.05263 D13 0.08934 0.00000 0.00000 0.00001 0.00001 0.08934 D14 -1.58748 0.00001 0.00000 0.00002 0.00002 -1.58746 D15 2.55698 0.00001 0.00000 0.00002 0.00002 2.55700 D16 0.50596 0.00001 0.00000 0.00002 0.00002 0.50599 D17 1.44225 0.00001 0.00000 0.00002 0.00002 1.44226 D18 -0.69647 0.00001 0.00000 0.00002 0.00002 -0.69646 D19 -2.74749 0.00001 0.00000 0.00002 0.00002 -2.74747 D20 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D21 3.12870 -0.00000 0.00000 -0.00000 -0.00000 3.12870 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D24 0.00916 0.00000 0.00000 0.00000 0.00000 0.00916 D25 -3.13283 -0.00000 0.00000 -0.00000 -0.00000 -3.13283 D26 -0.00682 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D27 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D28 0.01296 0.00000 0.00000 0.00000 0.00000 0.01296 D29 -3.13907 -0.00000 0.00000 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-1.04639 D48 -0.03477 0.00000 0.00000 0.00000 0.00000 -0.03477 D49 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D50 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 D51 -1.06395 0.00000 0.00000 0.00000 0.00000 -1.06395 D52 -2.13112 0.00000 0.00000 0.00000 0.00000 -2.13112 D53 1.04662 -0.00000 0.00000 -0.00000 -0.00000 1.04662 D54 0.99818 -0.00000 0.00000 -0.00000 -0.00000 0.99817 D55 3.09712 -0.00000 0.00000 -0.00000 -0.00000 3.09711 D56 -1.08919 -0.00000 0.00000 -0.00000 -0.00000 -1.08919 D57 -1.13593 -0.00001 0.00000 -0.00001 -0.00001 -1.13594 D58 0.96301 -0.00001 0.00000 -0.00001 -0.00001 0.96300 D59 3.05989 -0.00001 0.00000 -0.00001 -0.00001 3.05988 D60 3.07486 -0.00000 0.00000 -0.00001 -0.00001 3.07485 D61 -1.10939 -0.00000 0.00000 -0.00001 -0.00001 -1.10939 D62 0.98750 -0.00000 0.00000 -0.00001 -0.00001 0.98749 D63 2.35475 0.00000 0.00000 0.00001 0.00001 2.35476 D64 -0.79609 0.00000 0.00000 0.00000 0.00000 -0.79609 D65 -1.78731 0.00000 0.00000 0.00001 0.00001 -1.78730 D66 1.34503 0.00000 0.00000 0.00000 0.00000 1.34504 D67 0.29347 0.00000 0.00000 0.00001 0.00001 0.29347 D68 -2.85738 0.00000 0.00000 0.00000 0.00000 -2.85738 D69 -0.01300 0.00000 0.00000 0.00000 0.00000 -0.01300 D70 3.13993 0.00000 0.00000 0.00000 0.00000 3.13994 D71 3.10184 0.00000 0.00000 0.00000 0.00000 3.10184 D72 -0.02841 0.00000 0.00000 0.00001 0.00001 -0.02841 D73 2.87816 0.00002 0.00000 0.00003 0.00003 2.87819 D74 -0.26400 0.00002 0.00000 0.00003 0.00003 -0.26397 D75 -0.27533 0.00002 0.00000 0.00003 0.00003 -0.27530 D76 2.86570 0.00002 0.00000 0.00003 0.00003 2.86573 D77 3.12886 0.00000 0.00000 0.00000 0.00000 3.12886 D78 -0.03398 0.00000 0.00000 0.00000 0.00000 -0.03398 D79 -0.01218 0.00000 0.00000 0.00000 0.00000 -0.01218 D80 3.10816 0.00000 0.00000 0.00000 0.00000 3.10817 D81 -3.13206 -0.00000 0.00000 -0.00000 -0.00000 -3.13206 D82 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D83 0.00898 -0.00000 0.00000 -0.00000 -0.00000 0.00898 D84 -3.13896 -0.00000 0.00000 -0.00000 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0.02085 D103 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02601 0.00000 0.00000 0.00000 0.00000 -0.02601 D106 3.10582 0.00000 0.00000 0.00000 0.00000 3.10583 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D111 0.01288 0.00000 0.00000 0.00000 0.00000 0.01288 D112 -3.12682 -0.00000 0.00000 -0.00000 -0.00000 -3.12682 D113 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D114 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D115 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D116 3.13808 0.00000 0.00000 0.00000 0.00000 3.13809 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D121 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D122 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D123 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032671 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.634526D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012236 7.923225 6.659657 2 9 0 -2.049816 10.792758 2.835649 3 9 0 2.376122 9.527171 -0.064873 4 8 0 1.080950 8.396606 4.428212 5 7 0 1.117187 11.147510 5.106113 6 7 0 2.113814 10.853224 5.984825 7 7 0 2.783572 12.457170 4.519263 8 7 0 -0.511822 7.354795 6.482331 9 7 0 3.779571 4.328315 12.021270 10 6 0 3.082499 11.666773 5.590784 11 6 0 1.543074 12.096609 4.239001 12 6 0 -0.119809 10.396078 5.122199 13 6 0 -0.069400 9.166188 4.162293 14 6 0 -1.364816 8.292752 4.346462 15 6 0 -1.340230 7.064097 3.417343 16 6 0 -1.495699 7.844130 5.779889 17 6 0 -2.217786 7.247585 8.039919 18 6 0 -0.891045 7.016468 7.770792 19 6 0 3.001370 4.783087 11.311478 20 6 0 0.107877 6.452292 8.693680 21 6 0 -0.130105 6.385223 10.077459 22 6 0 0.811791 5.837848 10.937163 23 6 0 2.026692 5.348295 10.427082 24 6 0 2.279023 5.420345 9.047235 25 6 0 1.328470 5.966543 8.194616 26 6 0 0.044661 9.657012 2.719548 27 6 0 1.171848 9.351082 1.951264 28 6 0 1.279285 9.837589 0.654069 29 6 0 0.299302 10.633202 0.072851 30 6 0 -0.830118 10.946831 0.828454 31 6 0 -0.934414 10.457123 2.122484 32 1 0 4.036948 11.696555 6.097716 33 1 0 0.922967 12.480251 3.441291 34 1 0 0.968970 8.013380 5.317924 35 1 0 -2.228814 8.914002 4.098484 36 1 0 -2.764057 7.040270 8.947973 37 1 0 -1.051395 6.781827 10.491109 38 1 0 0.620771 5.793354 12.003827 39 1 0 3.217445 5.046125 8.652783 40 1 0 1.521690 6.016386 7.129631 41 1 0 1.961681 8.745707 2.374603 42 1 0 0.425236 10.993968 -0.941190 43 1 0 -1.629153 11.562974 0.432338 44 1 0 -0.946822 11.053763 4.850073 45 1 0 -0.260525 10.057207 6.148838 46 1 0 -0.443463 6.472750 3.611948 47 1 0 -2.221535 6.438799 3.583353 48 1 0 -1.329122 7.377768 2.370747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876834 0.000000 3 F 8.765064 5.440925 0.000000 4 O 4.685895 4.251999 4.810765 0.000000 5 N 5.464581 3.912896 5.563228 2.833432 0.000000 6 N 5.942784 5.220802 6.198877 3.086232 1.360884 7 N 7.663507 5.382050 5.455750 4.404020 2.199191 8 N 2.570336 5.242452 7.478323 2.800303 4.351130 9 N 9.370107 12.654897 13.231502 9.027075 10.070209 10 C 7.232042 5.890273 6.087965 4.006465 2.089734 11 C 6.635326 4.071643 5.081271 3.733548 1.354271 12 C 4.104255 3.018375 5.821546 2.433379 1.447435 13 C 4.054882 2.885786 4.896919 1.409352 2.494879 14 C 2.863811 3.000302 5.914244 2.449335 3.858375 15 C 3.747840 3.839895 5.657194 2.942711 5.056195 16 C 1.755030 4.203570 7.210053 2.961652 4.265380 17 C 1.729960 6.299277 9.591045 5.024573 5.910895 18 C 2.560523 6.321293 8.853003 4.119028 5.310275 19 C 8.225774 11.552934 12.341743 8.007801 9.086395 20 C 4.004497 7.603407 9.555735 4.787635 5.994532 21 C 4.727948 8.692264 10.909624 6.117704 6.996384 22 C 6.104837 9.918390 11.709101 6.999010 7.892207 23 C 6.798129 10.192642 11.298948 6.795077 7.922803 24 C 6.321579 9.283613 9.995297 5.623956 7.048598 25 C 5.002642 7.963899 9.055098 4.489128 6.035388 26 C 5.279687 2.385421 3.633947 2.362636 3.011243 27 C 6.458661 3.638638 2.355014 2.656042 3.630869 28 C 7.625551 4.093233 1.347697 4.044739 4.643582 29 C 7.854698 3.629996 2.357000 4.958075 5.125151 30 C 6.921471 2.353770 3.618486 4.807711 4.704320 31 C 5.596778 1.365789 4.075412 3.691043 3.686155 32 H 8.015285 6.964670 6.741074 4.734431 3.132049 33 H 6.827166 3.471581 4.808901 4.204180 2.141390 34 H 4.202187 4.795800 5.765947 0.975187 3.144773 35 H 2.855696 2.270797 6.238184 3.366148 4.147240 36 H 2.465277 7.207760 10.669466 6.087033 6.833255 37 H 4.452832 8.700027 11.433002 6.626698 7.263616 38 H 6.804060 10.778755 12.754457 8.023630 8.745964 39 H 7.145571 9.726607 9.837943 5.799770 7.363209 40 H 4.940992 7.348991 8.050873 3.627309 5.530523 41 H 6.616496 4.527150 2.594897 2.261607 3.734028 42 H 8.889238 4.520053 2.593333 6.000560 6.088697 43 H 7.344399 2.558534 4.520391 5.773868 5.436834 44 H 4.164228 2.311411 6.126103 3.369022 2.081942 45 H 3.519478 3.836641 6.770749 2.741843 2.043068 46 H 4.241580 4.673915 5.549645 2.586763 5.149906 47 H 3.506048 4.421031 6.632197 3.931056 5.969742 48 H 4.639521 3.521036 4.927576 3.328610 5.260952 6 7 8 9 10 6 N 0.000000 7 N 2.273564 0.000000 8 N 4.402327 6.383376 0.000000 9 N 9.043664 11.106323 7.632528 0.000000 10 C 1.324946 1.364639 5.683938 9.782129 0.000000 11 C 2.218029 1.321888 5.633819 11.221053 2.093300 12 C 2.437659 3.611268 3.354555 9.980987 3.476926 13 C 3.306681 4.370062 2.976484 9.999156 4.269423 14 C 4.619645 5.880592 2.483807 10.054062 5.719350 15 C 5.734097 6.877878 3.188246 10.379038 6.743071 16 C 4.703747 6.417280 1.304181 8.896307 5.967265 17 C 5.998900 8.034200 2.312550 7.767985 7.322602 18 C 5.190333 7.326424 1.385066 6.863482 6.493599 19 C 8.124503 10.250520 6.502066 1.147266 8.950869 20 C 5.543454 7.787404 2.467509 5.391240 6.757748 21 C 6.461258 8.732216 3.743090 4.826473 7.638445 22 C 7.167630 9.428297 4.888621 3.501670 8.228989 23 C 7.074283 9.274227 5.102074 2.579608 8.026685 24 C 6.238736 8.382959 4.255543 3.505575 7.184045 25 C 5.420294 7.599590 2.871557 4.830628 6.507624 26 C 4.046523 4.310625 4.446168 11.351943 4.638059 27 C 4.406058 4.340513 5.229768 11.551340 4.717957 28 C 5.490438 4.905589 6.583385 12.876986 5.564947 29 C 6.188078 5.410086 7.244813 13.950936 6.265942 30 C 5.938321 5.381631 6.705994 13.796127 6.205374 31 C 4.936220 4.854705 5.367615 12.560649 5.443156 32 H 2.102950 2.154298 6.300010 9.457574 1.081130 33 H 3.245751 2.150443 6.129995 12.174986 3.153671 34 H 3.133710 4.865995 1.995575 8.149481 4.229508 35 H 5.116374 6.152650 3.325946 10.949875 6.165610 36 H 6.863854 8.929304 3.354233 7.721329 8.176641 37 H 6.848461 9.087323 4.085307 5.630217 8.060084 38 H 8.003739 10.251968 5.848742 3.482049 9.037936 39 H 6.485244 8.496930 4.893695 3.489691 7.295686 40 H 5.005616 7.063290 2.519029 5.645861 6.060615 41 H 4.183118 4.364633 4.992623 10.764584 4.486945 42 H 7.130273 6.125296 8.320475 14.956867 7.083811 43 H 6.733770 6.080681 7.453832 14.693466 6.987130 44 H 3.270378 3.999354 4.066431 10.908553 4.142446 45 H 2.509587 4.204981 2.734483 9.144837 3.752057 46 H 5.599889 6.859319 3.003626 9.651389 6.582254 47 H 6.636977 7.883388 3.488013 10.567206 7.713252 48 H 6.082283 6.879731 4.192092 11.337130 6.944538 11 12 13 14 15 11 C 0.000000 12 C 2.537129 0.000000 13 C 3.345642 1.560959 0.000000 14 C 4.789227 2.564331 1.573185 0.000000 15 C 5.857879 3.936758 2.566855 1.540604 0.000000 16 C 5.449041 2.972889 2.529582 1.507682 2.492839 17 C 7.218315 4.777824 4.830381 3.932118 4.708713 18 C 6.648783 4.362524 4.279914 3.685023 4.376820 19 C 10.277848 8.919338 8.930400 8.938276 9.293539 20 C 7.332275 5.325482 5.284896 4.945141 5.505547 21 C 8.337088 6.375081 6.536561 6.165022 6.803118 22 C 9.196316 7.447090 7.599553 7.362168 7.917233 23 C 9.168750 7.630817 7.630039 7.559504 7.963453 24 C 8.260341 6.776299 6.588557 6.604965 6.891778 25 C 7.298674 5.581938 5.333985 5.241501 5.581122 26 C 3.241235 2.519127 1.528212 2.548467 3.021267 27 C 3.592974 3.579836 2.542348 3.645779 3.700031 28 C 4.245526 4.715248 3.818031 4.797036 4.710605 29 C 4.587519 5.072258 4.360230 5.148859 5.158702 30 C 4.311132 4.386812 3.855368 4.439191 4.694484 31 C 3.647671 3.108955 2.564290 3.133022 3.654309 32 H 3.135965 4.463352 5.197184 6.620561 7.586707 33 H 1.080766 2.873432 3.533787 4.856793 5.870040 34 H 4.262209 2.626975 1.934595 2.543294 3.137794 35 H 4.937192 2.773526 2.175026 1.092674 2.162332 36 H 8.142012 5.734984 5.889265 4.969959 5.711017 37 H 8.606220 6.538796 6.833989 6.335441 7.085285 38 H 10.043614 8.312059 8.563994 8.296071 8.898765 39 H 8.484946 7.226637 6.924072 7.076871 7.228724 40 H 6.732407 5.089795 4.610631 4.610835 4.803059 41 H 3.857428 3.821729 2.738234 3.893454 3.849382 42 H 5.412925 6.117126 5.443434 6.201622 6.128423 43 H 4.983821 5.063058 4.699997 5.107308 5.406813 44 H 2.767764 1.091125 2.192226 2.837521 4.257337 45 H 3.325598 1.090239 2.185590 2.753420 4.193511 46 H 5.997275 4.216410 2.774420 2.168135 1.091675 47 H 6.827369 4.737653 3.522145 2.180239 1.093277 48 H 5.831582 4.259475 2.827540 2.177595 1.092647 16 17 18 19 20 16 C 0.000000 17 C 2.446428 0.000000 18 C 2.239269 1.373348 0.000000 19 C 7.758356 6.634489 5.716235 0.000000 20 C 3.605391 2.543345 1.472366 4.243986 0.000000 21 C 4.739447 3.041981 2.509624 3.727705 1.405695 22 C 5.995595 4.422637 3.783478 2.459042 2.430279 23 C 6.342936 5.226992 4.283909 1.432345 2.811645 24 C 5.549668 4.957296 3.771770 2.460625 2.429772 25 C 4.163192 3.773716 2.491630 3.730146 1.405299 26 C 3.876202 6.263414 5.776079 10.311088 6.779711 27 C 4.903579 7.279151 6.600974 10.574845 7.415875 28 C 6.160231 8.572537 7.957185 11.920315 8.801577 29 C 6.600851 9.015115 8.588131 12.954989 9.583076 30 C 5.881025 8.222850 7.977939 12.750130 9.107277 31 C 4.529833 6.853044 6.613877 11.494463 7.765672 32 H 6.749250 7.917524 6.999109 8.720767 7.048328 33 H 5.728229 7.641499 7.203343 11.202943 8.036681 34 H 2.513295 4.260412 3.235746 7.105500 3.817617 35 H 2.123489 4.279250 4.344664 9.820721 5.712790 36 H 3.505949 1.079793 2.212350 6.627306 2.942514 37 H 4.849895 2.754221 2.735122 4.592697 2.164083 38 H 6.886402 5.087707 4.658345 2.677170 3.413845 39 H 6.188383 5.896081 4.641105 2.680398 3.412974 40 H 3.777180 4.040812 2.689339 4.604163 2.152935 41 H 4.935817 7.197786 6.344066 9.831126 6.973311 42 H 7.667097 10.083713 9.667043 13.976386 10.656371 43 H 6.514899 8.766091 8.664204 13.629537 9.868440 44 H 3.386380 5.126154 4.983319 9.831549 6.087630 45 H 2.561150 3.911653 3.503482 8.069024 4.428019 46 H 2.772697 4.832754 4.218049 8.602592 5.111594 47 H 2.706762 4.529362 4.431540 9.473332 5.616207 48 H 3.444923 5.739877 5.429819 10.267531 6.549882 21 22 23 24 25 21 C 0.000000 22 C 1.387761 0.000000 23 C 2.418519 1.405643 0.000000 24 C 2.792177 2.428767 1.404578 0.000000 25 C 2.418229 2.793758 2.419432 1.388828 0.000000 26 C 8.054439 9.094158 9.049838 7.936079 6.726373 27 C 8.747940 9.654991 9.412362 8.187145 7.103456 28 C 10.134371 11.043482 10.780730 9.537125 8.476276 29 C 10.877587 11.886604 11.752626 10.565640 9.423373 30 C 10.336458 11.444805 11.473388 10.380615 9.150033 31 C 8.972675 10.103737 10.189928 9.145900 7.883954 32 H 7.836640 8.255080 7.942603 7.154075 6.675768 33 H 9.071772 10.016086 10.044117 9.116347 8.073842 34 H 5.148983 6.027727 5.858750 4.727350 3.548822 35 H 6.822568 8.091696 8.418714 7.550919 6.174146 36 H 2.939817 4.264902 5.291675 5.297799 4.297583 37 H 1.084977 2.135772 3.396135 3.876866 3.406218 38 H 2.150586 1.084546 2.158893 3.410334 3.878263 39 H 3.876723 3.410629 2.158086 1.084559 2.150654 40 H 3.399141 3.877258 3.402140 2.146165 1.083518 41 H 8.323547 9.115664 8.740083 7.462088 6.480529 42 H 11.956569 12.954932 12.793588 11.587512 10.466794 43 H 11.049190 12.210103 12.324055 11.279281 10.016013 44 H 7.056051 8.206775 8.514528 7.730307 6.499441 45 H 5.379083 6.471546 6.760813 6.029138 4.841863 46 H 6.473691 7.459057 7.335674 6.169427 4.939315 47 H 6.822782 7.977514 8.128545 7.151662 5.838605 48 H 7.862328 8.963167 8.960178 7.837456 6.555288 26 27 28 29 30 26 C 0.000000 27 C 1.398000 0.000000 28 C 2.413111 1.389584 0.000000 29 C 2.832454 2.435899 1.389670 0.000000 30 C 2.450532 2.795529 2.389646 1.394593 0.000000 31 C 1.398302 2.385158 2.727733 2.398761 1.387517 32 H 5.613387 5.559057 6.379165 7.169360 7.212180 33 H 3.043520 3.474740 3.857361 3.891907 3.500229 34 H 3.210519 3.628362 5.017526 5.901077 5.656606 35 H 2.760836 4.045503 5.002375 5.054972 4.096564 36 H 7.316387 8.353750 9.641703 10.052916 9.215635 37 H 8.358540 9.190911 10.561112 11.189172 10.524406 38 H 10.072616 10.677788 12.066751 12.879273 12.391625 39 H 8.156600 8.223593 9.523340 10.646418 10.602887 40 H 5.906320 6.169123 7.522849 8.520996 8.339372 41 H 2.150449 1.081449 2.148977 3.409428 3.876811 42 H 3.915774 3.409221 2.147432 1.083646 2.170202 43 H 3.415505 3.878815 3.388972 2.170863 1.083973 44 H 2.733695 3.973787 4.903170 4.954952 4.024733 45 H 3.466024 4.491095 5.710668 6.128849 5.424237 46 H 3.342779 3.694848 4.799901 5.512374 5.283440 47 H 4.029727 4.760269 5.691065 6.022563 5.463320 48 H 2.684008 3.213221 3.975109 4.304642 3.919934 31 32 33 34 35 31 C 0.000000 32 H 6.484837 0.000000 33 H 3.046665 4.167451 0.000000 34 H 4.450346 4.856578 4.845287 0.000000 35 H 2.821572 7.141380 4.804556 3.538922 0.000000 36 H 7.849190 8.721160 8.573861 5.297139 5.226366 37 H 9.140863 8.327526 9.277396 5.688623 6.840917 38 H 11.036770 9.022206 10.868438 7.053443 8.963985 39 H 9.442544 7.171344 9.364321 4.998153 8.084791 40 H 7.129103 6.297277 7.466182 2.752412 5.625861 41 H 3.373406 5.184188 4.020394 3.191382 4.534350 42 H 3.394546 7.942562 4.654344 6.953852 6.063707 43 H 2.135922 8.013679 4.050742 6.574101 4.562595 44 H 2.792110 5.177622 2.741468 3.623958 2.605181 45 H 4.101900 4.599821 3.821336 2.525728 3.063500 46 H 4.281911 7.317190 6.163305 2.697936 3.063315 47 H 4.465170 8.551879 6.812285 3.958202 2.528249 48 H 3.114459 7.831790 5.679200 3.790921 2.480833 36 37 38 39 40 36 H 0.000000 37 H 2.319757 0.000000 38 H 4.727590 2.462018 0.000000 39 H 6.312062 4.961361 4.304715 0.000000 40 H 4.766795 4.301883 4.961772 2.477293 0.000000 41 H 8.273470 8.877675 10.160531 7.394552 5.500280 42 H 11.117502 12.272735 13.951992 11.628309 9.545506 43 H 9.708702 11.152221 13.124406 11.555715 9.249118 44 H 6.016914 7.076840 9.016953 8.239748 6.055172 45 H 4.817130 5.496263 7.296439 6.593706 4.523990 46 H 5.846400 6.912883 8.486330 6.391207 4.055143 47 H 5.425425 7.014555 8.910650 7.564467 5.173611 48 H 6.740389 8.146936 9.955335 8.097642 5.712046 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960189 2.535915 0.000000 44 H 4.462562 5.951877 4.499028 0.000000 45 H 4.571988 7.184447 6.067853 1.775083 0.000000 46 H 3.532998 6.475115 6.117692 4.772002 4.395180 47 H 4.927697 6.944527 6.044583 4.952511 4.849757 48 H 3.563798 5.208032 4.622056 4.450411 4.753448 46 47 48 46 H 0.000000 47 H 1.778626 0.000000 48 H 1.773141 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320795 0.0727544 0.0650955 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8458317203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7871861600 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000553 0.000232 -0.000353 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120207 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002153 0.000005117 -0.000022191 2 9 0.000001962 0.000001556 -0.000003198 3 9 0.000005371 -0.000000579 -0.000003309 4 8 0.000001334 0.000008635 0.000007356 5 7 -0.000002847 0.000012485 -0.000004889 6 7 0.000004190 -0.000005548 -0.000011627 7 7 0.000004924 0.000002556 -0.000000055 8 7 -0.000007184 -0.000000773 0.000000617 9 7 0.027138001 -0.015855144 0.024749308 10 6 -0.000002034 0.000000370 -0.000001292 11 6 -0.000006335 0.000002888 0.000007843 12 6 -0.000004442 -0.000002369 -0.000001663 13 6 0.000001063 -0.000016038 0.000004524 14 6 -0.000006847 -0.000000465 -0.000005544 15 6 -0.000001072 0.000004076 -0.000003109 16 6 -0.000021946 0.000011033 0.000000317 17 6 0.000026267 -0.000001200 -0.000003056 18 6 -0.000037168 0.000006455 -0.000007146 19 6 -0.026548351 0.015513159 -0.024212112 20 6 0.000076343 -0.000038987 0.000069942 21 6 -0.000062527 0.000037339 -0.000128285 22 6 0.000403244 -0.000164592 -0.000155704 23 6 -0.000764169 0.000446351 -0.000701321 24 6 -0.000074370 -0.000029321 0.000460053 25 6 -0.000117136 0.000068853 -0.000039685 26 6 0.000017087 0.000003450 0.000004117 27 6 -0.000002597 -0.000002306 -0.000002156 28 6 -0.000004742 0.000001661 0.000003304 29 6 0.000001814 0.000000387 -0.000000097 30 6 -0.000001090 -0.000001076 -0.000000372 31 6 -0.000001177 0.000000045 0.000001044 32 1 -0.000000436 0.000000764 0.000000628 33 1 -0.000001168 0.000001217 0.000001575 34 1 -0.000009484 -0.000013541 0.000005836 35 1 0.000005088 0.000004291 -0.000002373 36 1 0.000003032 0.000002453 -0.000001838 37 1 -0.000010921 0.000003638 -0.000010681 38 1 -0.000008430 0.000000518 0.000017764 39 1 0.000015237 -0.000004144 -0.000010541 40 1 -0.000011477 0.000004088 -0.000005415 41 1 0.000000241 0.000000865 0.000001540 42 1 0.000000114 -0.000000492 -0.000000475 43 1 0.000000202 0.000000053 -0.000000230 44 1 -0.000009363 -0.000011246 0.000001687 45 1 0.000011794 0.000004578 0.000002446 46 1 0.000003346 0.000002700 -0.000003333 47 1 0.000003731 -0.000002467 0.000004809 48 1 -0.000004920 -0.000001294 -0.000003014 ------------------------------------------------------------------- Cartesian Forces: Max 0.027138001 RMS 0.004665068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004887 RMS 0.002481830 Search for a local minimum. Step number 230 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312012 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 -0.00002 0.00000 -0.00002 -0.00002 3.31651 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58097 -0.00000 0.00000 -0.00000 -0.00000 2.58096 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55920 -0.00000 0.00000 -0.00000 -0.00000 2.55920 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57879 -0.00000 0.00000 -0.00000 -0.00000 2.57879 R12 2.49801 0.00000 0.00000 0.00000 0.00000 2.49801 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84910 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78237 0.00005 0.00000 0.00007 0.00007 2.78243 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65638 -0.00012 0.00000 -0.00014 -0.00014 2.65623 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86816 -0.00001 0.00000 -0.00001 -0.00001 1.86816 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10183 0.00000 0.00000 0.00001 0.00001 2.10184 A5 2.26490 -0.00000 0.00000 -0.00000 -0.00000 2.26490 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96724 0.00001 0.00000 0.00002 0.00002 1.96726 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95477 0.00000 0.00000 0.00000 0.00000 1.95477 A16 1.90928 -0.00000 0.00000 -0.00000 -0.00000 1.90928 A17 1.85681 0.00000 0.00000 0.00000 0.00000 1.85682 A18 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A19 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91595 A20 1.90115 0.00000 0.00000 0.00000 0.00000 1.90115 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A23 1.86773 0.00000 0.00000 0.00000 0.00000 1.86773 A24 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A25 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90700 A26 1.92868 0.00000 0.00000 0.00000 0.00000 1.92869 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92622 -0.00001 0.00000 -0.00001 -0.00001 1.92621 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91502 0.00000 0.00000 0.00001 0.00001 1.91502 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 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0.00001 2.09615 A58 2.09968 0.00001 0.00000 0.00001 0.00001 2.09969 A59 2.08736 -0.00002 0.00000 -0.00002 -0.00002 2.08734 A60 2.09476 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08864 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10876 -0.00002 0.00000 -0.00003 -0.00003 2.10873 A64 2.08064 -0.00000 0.00000 -0.00000 -0.00000 2.08064 A65 2.09376 0.00002 0.00000 0.00003 0.00003 2.09379 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 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0.00000 -0.00000 -0.00000 0.00898 D84 -3.13896 -0.00000 0.00000 -0.00000 -0.00000 -3.13896 D85 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D86 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D87 -3.11407 0.00000 0.00000 0.00000 0.00000 -3.11407 D88 0.01746 -0.00000 0.00000 -0.00000 -0.00000 0.01746 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D91 0.00961 -0.00000 0.00000 -0.00000 -0.00000 0.00961 D92 -3.12910 -0.00000 0.00000 -0.00000 -0.00000 -3.12910 D93 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D94 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D95 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D96 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D97 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D100 0.00426 0.00000 0.00000 0.00000 0.00000 0.00426 D101 -3.10839 -0.00000 0.00000 -0.00000 -0.00000 -3.10839 D102 0.02085 -0.00000 0.00000 -0.00000 -0.00000 0.02084 D103 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02601 0.00000 0.00000 0.00000 0.00000 -0.02601 D106 3.10583 0.00000 0.00000 0.00000 0.00000 3.10583 D107 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D108 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D111 0.01288 -0.00000 0.00000 -0.00000 -0.00000 0.01288 D112 -3.12682 -0.00000 0.00000 -0.00000 -0.00000 -3.12682 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D116 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D121 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D122 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032641 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.383183D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012784 7.923677 6.659047 2 9 0 -2.049878 10.793156 2.835064 3 9 0 2.376228 9.527218 -0.065052 4 8 0 1.080578 8.396771 4.427920 5 7 0 1.116946 11.147693 5.105798 6 7 0 2.113502 10.853349 5.984569 7 7 0 2.783444 12.457263 4.519056 8 7 0 -0.512398 7.355095 6.481903 9 7 0 3.796844 4.317670 12.037878 10 6 0 3.082257 11.666846 5.590591 11 6 0 1.542940 12.096770 4.238718 12 6 0 -0.120098 10.396331 5.121799 13 6 0 -0.069693 9.166434 4.161901 14 6 0 -1.365182 8.293090 4.345967 15 6 0 -1.340606 7.064431 3.416853 16 6 0 -1.496202 7.844488 5.779387 17 6 0 -2.218450 7.247988 8.039369 18 6 0 -0.891712 7.016788 7.770345 19 6 0 3.000761 4.782966 11.311667 20 6 0 0.107142 6.452545 8.693322 21 6 0 -0.130872 6.385459 10.077016 22 6 0 0.811054 5.837985 10.936754 23 6 0 2.025780 5.348449 10.426852 24 6 0 2.278157 5.420487 9.047244 25 6 0 1.327701 5.966748 8.194430 26 6 0 0.044526 9.657249 2.719164 27 6 0 1.171757 9.351232 1.950981 28 6 0 1.279347 9.837722 0.653793 29 6 0 0.299476 10.633404 0.072481 30 6 0 -0.829988 10.947121 0.827982 31 6 0 -0.934437 10.457429 2.122006 32 1 0 4.036677 11.696572 6.097583 33 1 0 0.922904 12.480450 3.440972 34 1 0 0.968484 8.013549 5.317628 35 1 0 -2.229118 8.914395 4.097917 36 1 0 -2.764792 7.040710 8.947386 37 1 0 -1.052162 6.782094 10.490647 38 1 0 0.619979 5.793484 12.003421 39 1 0 3.216608 5.046213 8.652879 40 1 0 1.521043 6.016564 7.129464 41 1 0 1.961507 8.745801 2.374395 42 1 0 0.425528 10.994153 -0.941551 43 1 0 -1.628942 11.563321 0.431790 44 1 0 -0.947052 11.054064 4.849610 45 1 0 -0.260910 10.057469 6.148427 46 1 0 -0.443891 6.473028 3.611528 47 1 0 -2.221964 6.439193 3.582802 48 1 0 -1.329399 7.378095 2.370254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876878 0.000000 3 F 8.765061 5.440927 0.000000 4 O 4.685868 4.252012 4.810760 0.000000 5 N 5.464570 3.912890 5.563220 2.833445 0.000000 6 N 5.942786 5.220799 6.198836 3.086238 1.360882 7 N 7.663499 5.382015 5.455734 4.404050 2.199195 8 N 2.570330 5.242475 7.478295 2.800269 4.351118 9 N 9.397135 12.681004 13.252866 9.051443 10.093800 10 C 7.232042 5.890253 6.087921 4.006484 2.089735 11 C 6.635309 4.071609 5.081280 3.733573 1.354270 12 C 4.104239 3.018390 5.821549 2.433378 1.447439 13 C 4.054869 2.885802 4.896921 1.409351 2.494883 14 C 2.863808 3.000328 5.914246 2.449328 3.858376 15 C 3.747840 3.839913 5.657194 2.942706 5.056196 16 C 1.755019 4.203598 7.210046 2.961634 4.265376 17 C 1.729974 6.299319 9.591016 5.024525 5.910872 18 C 2.560542 6.321337 8.852974 4.118991 5.310263 19 C 8.226400 11.553534 12.342111 8.008287 9.086876 20 C 4.004552 7.603474 9.555704 4.787614 5.994534 21 C 4.728007 8.692310 10.909526 6.117620 6.996352 22 C 6.104967 9.918470 11.708969 6.998925 7.892187 23 C 6.798182 10.192697 11.298892 6.795061 7.922804 24 C 6.321669 9.283784 9.995439 5.624110 7.048709 25 C 5.002678 7.963986 9.055131 4.489174 6.035417 26 C 5.279686 2.385423 3.633952 2.362637 3.011234 27 C 6.458652 3.638638 2.355018 2.656038 3.630861 28 C 7.625551 4.093231 1.347701 4.044735 4.643571 29 C 7.854714 3.629993 2.357003 4.958073 5.125137 30 C 6.921498 2.353766 3.618488 4.807713 4.704306 31 C 5.596800 1.365787 4.075416 3.691048 3.686144 32 H 8.015290 6.964650 6.741014 4.734446 3.132050 33 H 6.827139 3.471530 4.808943 4.204208 2.141388 34 H 4.202140 4.795816 5.765950 0.975195 3.144801 35 H 2.855703 2.270829 6.238195 3.366144 4.147239 36 H 2.465284 7.207804 10.669435 6.086982 6.833228 37 H 4.452910 8.700115 11.432950 6.626645 7.263613 38 H 6.804191 10.778851 12.754341 8.023557 8.745955 39 H 7.145663 9.726778 9.838088 5.799926 7.363316 40 H 4.941048 7.349094 8.050907 3.627359 5.530552 41 H 6.616472 4.527150 2.594901 2.261597 3.734023 42 H 8.889257 4.520050 2.593334 6.000558 6.088683 43 H 7.344437 2.558528 4.520393 5.773871 5.436819 44 H 4.164209 2.311427 6.126120 3.369022 2.081943 45 H 3.519461 3.836668 6.770745 2.741833 2.043074 46 H 4.241576 4.673927 5.549630 2.586753 5.149908 47 H 3.506049 4.421054 6.632202 3.931045 5.969741 48 H 4.639525 3.521047 4.927587 3.328615 5.260957 6 7 8 9 10 6 N 0.000000 7 N 2.273564 0.000000 8 N 4.402327 6.383375 0.000000 9 N 9.065941 11.127113 7.659267 0.000000 10 C 1.324946 1.364638 5.683941 9.802476 0.000000 11 C 2.218025 1.321890 5.633807 11.243726 2.093297 12 C 2.437665 3.611274 3.354534 10.006233 3.476932 13 C 3.306682 4.370070 2.976465 10.024551 4.269427 14 C 4.619653 5.880595 2.483807 10.080475 5.719356 15 C 5.734102 6.877883 3.188251 10.404814 6.743076 16 C 4.703755 6.417282 1.304188 8.923199 5.967274 17 C 5.998887 8.034183 2.312528 7.794780 7.322590 18 C 5.190329 7.326420 1.385068 6.890546 6.493597 19 C 8.124947 10.250933 6.502673 1.173725 8.951266 20 C 5.543456 7.787408 2.467549 5.418270 6.757750 21 C 6.461222 8.732181 3.743073 4.852595 7.638407 22 C 7.167593 9.428257 4.888645 3.526864 8.228940 23 C 7.074284 9.274230 5.102117 2.606641 8.026687 24 C 6.238837 8.383080 4.255688 3.530794 7.184151 25 C 5.420318 7.599629 2.871624 4.856770 6.507654 26 C 4.046503 4.310611 4.446153 11.376705 4.638037 27 C 4.406027 4.340504 5.229742 11.574684 4.717928 28 C 5.490400 4.905564 6.583362 12.899851 5.564904 29 C 6.188041 5.410045 7.244801 13.974648 6.265892 30 C 5.938293 5.381584 6.705993 13.820961 6.205330 31 C 4.936201 4.854670 5.367616 12.585952 5.443125 32 H 2.102950 2.154297 6.300017 9.475907 1.081130 33 H 3.245746 2.150445 6.129978 12.198250 3.153668 34 H 3.133743 4.866045 1.995523 8.174405 4.229554 35 H 5.116380 6.152646 3.325949 10.976569 6.165612 36 H 6.863837 8.929282 3.354210 7.747332 8.176625 37 H 6.848451 9.087316 4.085303 5.655101 8.060072 38 H 8.003713 10.251939 5.848766 3.503096 9.037897 39 H 6.485334 8.497046 4.893829 3.510793 7.295782 40 H 5.005625 7.063321 2.519103 5.670806 6.060628 41 H 4.183087 4.364642 4.992583 10.787015 4.486925 42 H 7.130233 6.125249 8.320464 14.980212 7.083756 43 H 6.733743 6.080627 7.453838 14.718691 6.987084 44 H 3.270384 3.999354 4.066409 10.934109 4.142449 45 H 2.509603 4.204992 2.734461 9.170403 3.752072 46 H 5.599893 6.859328 3.003629 9.676403 6.582261 47 H 6.636982 7.883391 3.488019 10.593168 7.713257 48 H 6.082289 6.879737 4.192097 11.362549 6.944542 11 12 13 14 15 11 C 0.000000 12 C 2.537130 0.000000 13 C 3.345648 1.560958 0.000000 14 C 4.789224 2.564327 1.573182 0.000000 15 C 5.857878 3.936754 2.566852 1.540603 0.000000 16 C 5.449032 2.972875 2.529571 1.507681 2.492843 17 C 7.218289 4.777798 4.830357 3.932114 4.708711 18 C 6.648770 4.362510 4.279902 3.685036 4.376833 19 C 10.278307 8.919870 8.930937 8.938871 9.294118 20 C 7.332277 5.325491 5.284906 4.945183 5.505588 21 C 8.337053 6.375060 6.536524 6.165023 6.803105 22 C 9.196290 7.447098 7.599534 7.362202 7.917242 23 C 9.168750 7.630824 7.630047 7.559543 7.963494 24 C 8.260462 6.776412 6.588709 6.605132 6.891974 25 C 7.298710 5.581970 5.334041 5.241580 5.581220 26 C 3.241227 2.519126 1.528213 2.548469 3.021268 27 C 3.592979 3.579834 2.542345 3.645776 3.700028 28 C 4.245523 4.715249 3.818031 4.797038 4.710605 29 C 4.587502 5.072263 4.360234 5.148867 5.158707 30 C 4.311103 4.386819 3.855375 4.439204 4.694493 31 C 3.647644 3.108961 2.564298 3.133035 3.654317 32 H 3.135963 4.463358 5.197186 6.620569 7.586713 33 H 1.080766 2.873428 3.533793 4.856783 5.870036 34 H 4.262246 2.626977 1.934595 2.543279 3.137781 35 H 4.937182 2.773523 2.175025 1.092673 2.162329 36 H 8.141982 5.734955 5.889238 4.969952 5.711012 37 H 8.606216 6.538805 6.833984 6.335470 7.085300 38 H 10.043600 8.312077 8.563987 8.296113 8.898783 39 H 8.485066 7.226749 6.924224 7.077041 7.228926 40 H 6.732444 5.089835 4.610699 4.610935 4.803180 41 H 3.857446 3.821722 2.738226 3.893443 3.849373 42 H 5.412906 6.117132 5.443438 6.201631 6.128428 43 H 4.983784 5.063068 4.700006 5.107324 5.406824 44 H 2.767759 1.091124 2.192225 2.837511 4.257329 45 H 3.325600 1.090239 2.185587 2.753418 4.193508 46 H 5.997279 4.216404 2.774414 2.168134 1.091675 47 H 6.827365 4.737646 3.522140 2.180236 1.093276 48 H 5.831585 4.259478 2.827546 2.177599 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446420 0.000000 18 C 2.239288 1.373339 0.000000 19 C 7.758976 6.635091 5.716841 0.000000 20 C 3.605445 2.543376 1.472401 4.244556 0.000000 21 C 4.739463 3.042030 2.509619 3.728199 1.405618 22 C 5.995659 4.422764 3.783535 2.459358 2.430261 23 C 6.342988 5.227027 4.283940 1.432919 2.811641 24 C 5.549816 4.957322 3.771832 2.460935 2.429756 25 C 4.163265 3.773699 2.491632 3.730634 1.405225 26 C 3.876197 6.263400 5.776072 10.311598 6.779720 27 C 4.903568 7.279122 6.600950 10.575290 7.415858 28 C 6.160225 8.572517 7.957166 11.920742 8.801563 29 C 6.600855 9.015115 8.588128 12.955457 9.583082 30 C 5.881036 8.222865 7.977953 12.750651 9.107304 31 C 4.529843 6.853057 6.613893 11.495007 7.765705 32 H 6.749263 7.917515 6.999109 8.721109 7.048327 33 H 5.728212 7.641468 7.203326 11.203419 8.036684 34 H 2.513261 4.260341 3.235689 7.106006 3.817584 35 H 2.123490 4.279260 4.344686 9.821330 5.712842 36 H 3.505937 1.079791 2.212335 6.627883 2.942532 37 H 4.849930 2.754278 2.735117 4.593122 2.164016 38 H 6.886468 5.087825 4.658391 2.677273 3.413813 39 H 6.188528 5.896106 4.641156 2.680493 3.412944 40 H 3.777272 4.040809 2.689343 4.604579 2.152869 41 H 4.935796 7.197736 6.344023 9.831527 6.973272 42 H 7.667101 10.083714 9.667041 13.976838 10.656375 43 H 6.514916 8.766121 8.664229 13.630080 9.868481 44 H 3.386359 5.126132 4.983308 9.832094 6.087645 45 H 2.561136 3.911625 3.503465 8.069568 4.428027 46 H 2.772702 4.832742 4.218054 8.603144 5.111622 47 H 2.706764 4.529366 4.431558 9.473927 5.616255 48 H 3.444929 5.739878 5.429834 10.268099 6.549922 21 22 23 24 25 21 C 0.000000 22 C 1.387841 0.000000 23 C 2.418454 1.405420 0.000000 24 C 2.791957 2.428363 1.404351 0.000000 25 C 2.418033 2.793536 2.419362 1.388906 0.000000 26 C 8.054400 9.094126 9.049838 7.936237 6.726431 27 C 8.747863 9.654902 9.412333 8.187297 7.103500 28 C 10.134297 11.043391 10.780696 9.537274 8.476319 29 C 10.877544 11.886555 11.752611 10.565796 9.423427 30 C 10.336448 11.444805 11.473397 10.380776 9.150098 31 C 8.972673 10.103752 10.189947 9.146063 7.884023 32 H 7.836598 8.255014 7.942602 7.154169 6.675792 33 H 9.071739 10.016068 10.044117 9.116473 8.073881 34 H 5.148887 6.027640 5.858737 4.727499 3.548862 35 H 6.822594 8.091764 8.418761 7.551077 6.174221 36 H 2.939890 4.265069 5.291706 5.297776 4.297539 37 H 1.084981 2.135867 3.396047 3.876649 3.406046 38 H 2.150638 1.084559 2.158681 3.409936 3.878053 39 H 3.876515 3.410232 2.157869 1.084571 2.150704 40 H 3.398966 3.877039 3.402044 2.146255 1.083520 41 H 8.323439 9.115532 8.740033 7.462231 6.480559 42 H 11.956524 12.954877 12.793567 11.587666 10.466846 43 H 11.049202 12.210132 12.324077 11.279445 10.016085 44 H 7.056047 8.206811 8.514540 7.730414 6.499470 45 H 5.379069 6.471571 6.760823 6.029229 4.841881 46 H 6.473654 7.459029 7.335707 6.169635 4.939418 47 H 6.822784 7.977547 8.128596 7.151851 5.838702 48 H 7.862314 8.963170 8.960215 7.837658 6.555388 26 27 28 29 30 26 C 0.000000 27 C 1.398000 0.000000 28 C 2.413113 1.389584 0.000000 29 C 2.832456 2.435898 1.389669 0.000000 30 C 2.450534 2.795527 2.389645 1.394593 0.000000 31 C 1.398304 2.385157 2.727733 2.398762 1.387518 32 H 5.613361 5.559020 6.379110 7.169299 7.212129 33 H 3.043521 3.474768 3.857387 3.891911 3.500207 34 H 3.210524 3.628364 5.017529 5.901083 5.656613 35 H 2.760842 4.045506 5.002385 5.054989 4.096586 36 H 7.316371 8.353719 9.641682 10.052916 9.215652 37 H 8.358539 9.190875 10.561084 11.189177 10.524443 38 H 10.072599 10.677714 12.066676 12.879242 12.391643 39 H 8.156760 8.223749 9.523493 10.646576 10.603050 40 H 5.906389 6.169173 7.522897 8.521059 8.339449 41 H 2.150447 1.081449 2.148978 3.409428 3.876809 42 H 3.915777 3.409221 2.147432 1.083647 2.170202 43 H 3.415507 3.878814 3.388971 2.170863 1.083973 44 H 2.733700 3.973794 4.903185 4.954972 4.024753 45 H 3.466022 4.491087 5.710664 6.128854 5.424248 46 H 3.342773 3.694834 4.799887 5.512366 5.283437 47 H 4.029730 4.760268 5.691069 6.022575 5.463336 48 H 2.684017 3.213229 3.975118 4.304652 3.919944 31 32 33 34 35 31 C 0.000000 32 H 6.484803 0.000000 33 H 3.046638 4.167449 0.000000 34 H 4.450355 4.856624 4.845320 0.000000 35 H 2.821592 7.141384 4.804536 3.538909 0.000000 36 H 7.849203 8.721147 8.573825 5.297066 5.226374 37 H 9.140903 8.327507 9.277395 5.688551 6.840974 38 H 11.036800 9.022150 10.868432 7.053366 8.964063 39 H 9.442708 7.171424 9.364451 4.998304 8.084952 40 H 7.129187 6.297276 7.466229 2.752457 5.625958 41 H 3.373405 5.184160 4.020434 3.191380 4.534346 42 H 3.394548 7.942493 4.654349 6.953856 6.063726 43 H 2.135922 8.013626 4.050706 6.574109 4.562621 44 H 2.792124 5.177626 2.741455 3.623955 2.605172 45 H 4.101911 4.599837 3.821331 2.525716 3.063503 46 H 4.281911 7.317198 6.163307 2.697923 3.063313 47 H 4.465184 8.551885 6.812276 3.958178 2.528245 48 H 3.114469 7.831794 5.679202 3.790921 2.480833 36 37 38 39 40 36 H 0.000000 37 H 2.319836 0.000000 38 H 4.727748 2.462091 0.000000 39 H 6.312044 4.961156 4.304303 0.000000 40 H 4.766770 4.301740 4.961566 2.477361 0.000000 41 H 8.273418 8.877605 10.160413 7.394700 5.500311 42 H 11.117505 12.272740 13.951955 11.628465 9.545566 43 H 9.708735 11.152282 13.124454 11.555880 9.249203 44 H 6.016889 7.076869 9.017001 8.239854 6.055215 45 H 4.817098 5.496274 7.296471 6.593792 4.524014 46 H 5.846386 6.912871 8.486310 6.391422 4.055268 47 H 5.425426 7.014581 8.910690 7.564664 5.173734 48 H 6.740389 8.146954 9.955349 8.097854 5.712169 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.462564 5.951899 4.499050 0.000000 45 H 4.571972 7.184452 6.067869 1.775083 0.000000 46 H 3.532978 6.475106 6.117693 4.771993 4.395174 47 H 4.927688 6.944540 6.044604 4.952499 4.849751 48 H 3.563804 5.208041 4.622065 4.450409 4.753452 46 47 48 46 H 0.000000 47 H 1.778626 0.000000 48 H 1.773142 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319379 0.0727020 0.0650445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9737024344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9150710479 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000518 -0.000242 0.000369 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157205 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000553 -0.000010366 0.000010323 2 9 -0.000000820 -0.000000381 0.000001909 3 9 -0.000002147 0.000001116 0.000002443 4 8 -0.000003376 -0.000000954 0.000020368 5 7 -0.000009362 0.000009539 -0.000005628 6 7 0.000005527 -0.000010017 -0.000006957 7 7 -0.000003359 -0.000001613 -0.000000380 8 7 0.000000837 -0.000011678 -0.000004755 9 7 -0.015868113 0.009272856 -0.014472639 10 6 0.000000531 -0.000000328 0.000001095 11 6 -0.000002988 0.000008847 0.000003510 12 6 0.000001791 0.000001968 -0.000003525 13 6 0.000005716 -0.000006912 0.000002241 14 6 -0.000007788 0.000003495 -0.000008486 15 6 -0.000002718 -0.000001603 -0.000000381 16 6 0.000009545 0.000001944 0.000001854 17 6 -0.000012350 0.000010735 0.000004467 18 6 0.000021337 -0.000008082 0.000002693 19 6 0.015522834 -0.009071306 0.014159584 20 6 -0.000044150 0.000025412 -0.000040600 21 6 0.000029915 -0.000036668 0.000072473 22 6 -0.000235870 0.000097988 0.000091328 23 6 0.000446516 -0.000261563 0.000410338 24 6 0.000043243 0.000016869 -0.000268708 25 6 0.000076024 -0.000022712 0.000025686 26 6 0.000013903 0.000002893 0.000001007 27 6 -0.000001128 -0.000004217 -0.000000778 28 6 0.000003482 -0.000000339 -0.000001578 29 6 0.000000129 0.000000937 0.000000562 30 6 -0.000000143 -0.000001444 -0.000000744 31 6 0.000001312 -0.000000224 -0.000000797 32 1 -0.000000758 0.000000697 0.000000676 33 1 -0.000001019 0.000001815 0.000001300 34 1 -0.000001152 -0.000003763 -0.000009220 35 1 0.000004441 0.000005739 -0.000002095 36 1 -0.000001302 0.000003539 0.000002155 37 1 0.000004245 -0.000006437 0.000006049 38 1 0.000004026 -0.000000763 -0.000010453 39 1 -0.000008638 0.000003351 0.000006602 40 1 0.000006455 -0.000004057 0.000003296 41 1 0.000001112 0.000001218 -0.000000017 42 1 0.000000086 -0.000000555 -0.000000071 43 1 0.000000391 -0.000000021 -0.000000063 44 1 -0.000010064 -0.000011592 0.000001202 45 1 0.000012856 0.000007269 0.000004698 46 1 0.000003381 0.000002944 -0.000004315 47 1 0.000003345 -0.000003952 0.000003011 48 1 -0.000005185 0.000000376 0.000001323 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868113 RMS 0.002727926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393087 RMS 0.001451267 Search for a local minimum. Step number 231 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311988 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 0.00001 0.00000 0.00002 0.00002 3.31653 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58096 0.00000 0.00000 0.00000 0.00000 2.58097 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55920 0.00000 0.00000 0.00000 0.00000 2.55920 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57879 0.00000 0.00000 0.00000 0.00000 2.57879 R12 2.49801 -0.00000 0.00000 -0.00000 -0.00000 2.49801 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84910 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78243 -0.00003 0.00000 -0.00007 -0.00007 2.78237 R32 2.70782 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65623 0.00007 0.00000 0.00015 0.00015 2.65638 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86816 0.00000 0.00000 0.00001 0.00001 1.86816 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A5 2.26490 0.00000 0.00000 0.00000 0.00000 2.26490 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96726 -0.00001 0.00000 -0.00001 -0.00001 1.96724 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01420 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95477 0.00000 0.00000 0.00000 0.00000 1.95477 A16 1.90928 0.00000 0.00000 0.00000 0.00000 1.90928 A17 1.85682 -0.00000 0.00000 -0.00000 -0.00000 1.85681 A18 1.92413 -0.00000 0.00000 -0.00000 -0.00000 1.92413 A19 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A20 1.90115 0.00000 0.00000 0.00000 0.00000 1.90115 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92500 0.00000 0.00000 0.00000 0.00000 1.92501 A23 1.86773 0.00000 0.00000 0.00000 0.00000 1.86773 A24 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A25 1.90700 0.00000 0.00000 0.00000 0.00000 1.90700 A26 1.92869 -0.00000 0.00000 -0.00001 -0.00001 1.92868 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92621 0.00000 0.00000 0.00001 0.00001 1.92622 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91502 -0.00000 0.00000 -0.00001 -0.00001 1.91502 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16305 A42 1.93161 -0.00001 0.00000 -0.00002 -0.00002 1.93159 A43 2.11019 0.00000 0.00000 0.00001 0.00001 2.11019 A44 2.24109 0.00000 0.00000 0.00001 0.00001 2.24110 A45 1.98851 0.00001 0.00000 0.00002 0.00002 1.98853 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21066 -0.00001 0.00000 -0.00001 -0.00001 2.21065 A48 2.11822 -0.00002 0.00000 -0.00004 -0.00004 2.11818 A49 2.09343 -0.00002 0.00000 -0.00005 -0.00005 2.09338 A50 2.07153 0.00004 0.00000 0.00009 0.00009 2.07162 A51 2.11031 0.00001 0.00000 0.00003 0.00003 2.11034 A52 2.09627 0.00000 0.00000 0.00000 0.00000 2.09627 A53 2.07641 -0.00002 0.00000 -0.00003 -0.00003 2.07638 A54 2.09354 -0.00004 0.00000 -0.00009 -0.00009 2.09346 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09969 -0.00000 0.00000 -0.00001 -0.00001 2.09968 A59 2.08734 0.00001 0.00000 0.00002 0.00002 2.08736 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09477 A61 2.08864 0.00002 0.00000 0.00004 0.00004 2.08867 A62 2.09970 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10873 0.00001 0.00000 0.00003 0.00003 2.10876 A64 2.08064 0.00000 0.00000 0.00000 0.00000 2.08064 A65 2.09379 -0.00001 0.00000 -0.00003 -0.00003 2.09376 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13487 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A70 2.09005 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14454 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00042 D2 3.13279 -0.00000 0.00000 -0.00000 -0.00000 3.13278 D3 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D4 -3.10965 -0.00000 0.00000 -0.00001 -0.00001 -3.10965 D5 1.16495 0.00000 0.00000 0.00001 0.00001 1.16496 D6 -0.95061 0.00000 0.00000 0.00001 0.00001 -0.95061 D7 -3.04932 0.00001 0.00000 0.00001 0.00001 -3.04931 D8 0.01099 0.00000 0.00000 0.00000 0.00000 0.01099 D9 3.06140 -0.00000 0.00000 -0.00000 -0.00000 3.06140 D10 -0.01337 -0.00000 0.00000 -0.00000 -0.00000 -0.01337 D11 3.12861 0.00000 0.00000 0.00000 0.00000 3.12861 D12 -3.05263 0.00000 0.00000 0.00000 0.00000 -3.05263 D13 0.08935 0.00000 0.00000 0.00001 0.00001 0.08935 D14 -1.58745 0.00001 0.00000 0.00002 0.00002 -1.58743 D15 2.55702 0.00001 0.00000 0.00002 0.00002 2.55704 D16 0.50600 0.00001 0.00000 0.00002 0.00002 0.50602 D17 1.44227 0.00001 0.00000 0.00002 0.00002 1.44229 D18 -0.69645 0.00001 0.00000 0.00002 0.00002 -0.69643 D19 -2.74746 0.00001 0.00000 0.00002 0.00002 -2.74745 D20 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D21 3.12870 -0.00000 0.00000 -0.00000 -0.00000 3.12870 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D24 0.00916 0.00000 0.00000 0.00000 0.00000 0.00917 D25 -3.13283 -0.00000 0.00000 -0.00000 -0.00000 -3.13283 D26 -0.00682 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D27 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D28 0.01296 0.00000 0.00000 0.00000 0.00000 0.01296 D29 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 D30 0.90343 0.00001 0.00000 0.00002 0.00002 0.90346 D31 3.02409 0.00001 0.00000 0.00003 0.00003 3.02411 D32 -1.14112 0.00001 0.00000 0.00002 0.00002 -1.14110 D33 3.03368 0.00001 0.00000 0.00002 0.00002 3.03371 D34 -1.12885 0.00001 0.00000 0.00003 0.00003 -1.12882 D35 0.98913 0.00001 0.00000 0.00002 0.00002 0.98915 D36 -1.15510 0.00001 0.00000 0.00002 0.00002 -1.15508 D37 0.96555 0.00001 0.00000 0.00003 0.00003 0.96558 D38 3.08353 0.00001 0.00000 0.00002 0.00002 3.08355 D39 -1.01852 -0.00000 0.00000 -0.00000 -0.00000 -1.01852 D40 1.10908 -0.00000 0.00000 -0.00000 -0.00000 1.10908 D41 -3.10803 -0.00000 0.00000 -0.00000 -0.00000 -3.10803 D42 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D43 -1.00756 -0.00000 0.00000 -0.00000 -0.00000 -1.00757 D44 1.05852 -0.00000 0.00000 -0.00000 -0.00000 1.05852 D45 1.04312 -0.00000 0.00000 -0.00000 -0.00000 1.04312 D46 -3.11247 -0.00000 0.00000 -0.00000 -0.00000 -3.11248 D47 -1.04639 -0.00000 0.00000 -0.00000 -0.00000 -1.04639 D48 -0.03476 0.00000 0.00000 0.00000 0.00000 -0.03476 D49 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D50 2.04149 0.00000 0.00000 0.00000 0.00000 2.04150 D51 -1.06395 0.00000 0.00000 0.00000 0.00000 -1.06395 D52 -2.13112 0.00000 0.00000 0.00000 0.00000 -2.13111 D53 1.04662 -0.00000 0.00000 -0.00000 -0.00000 1.04662 D54 0.99817 -0.00000 0.00000 -0.00000 -0.00000 0.99816 D55 3.09710 -0.00000 0.00000 -0.00000 -0.00000 3.09710 D56 -1.08920 -0.00000 0.00000 -0.00000 -0.00000 -1.08920 D57 -1.13594 -0.00001 0.00000 -0.00001 -0.00001 -1.13595 D58 0.96300 -0.00001 0.00000 -0.00001 -0.00001 0.96299 D59 3.05988 -0.00001 0.00000 -0.00001 -0.00001 3.05987 D60 3.07485 -0.00000 0.00000 -0.00001 -0.00001 3.07484 D61 -1.10940 -0.00000 0.00000 -0.00001 -0.00001 -1.10941 D62 0.98748 -0.00000 0.00000 -0.00001 -0.00001 0.98748 D63 2.35477 0.00000 0.00000 0.00001 0.00001 2.35477 D64 -0.79609 0.00000 0.00000 0.00000 0.00000 -0.79609 D65 -1.78729 0.00000 0.00000 0.00001 0.00001 -1.78728 D66 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D103 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02601 0.00000 0.00000 0.00000 0.00000 -0.02600 D106 3.10583 0.00000 0.00000 0.00000 0.00000 3.10583 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D111 0.01288 0.00000 0.00000 0.00000 0.00000 0.01288 D112 -3.12682 -0.00000 0.00000 -0.00000 -0.00000 -3.12682 D113 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D116 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D121 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D122 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D123 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032671 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.634417D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012238 7.923232 6.659666 2 9 0 -2.049786 10.792779 2.835665 3 9 0 2.376125 9.527127 -0.064868 4 8 0 1.080957 8.396597 4.428227 5 7 0 1.117194 11.147536 5.106087 6 7 0 2.113870 10.853246 5.984743 7 7 0 2.783527 12.457238 4.519185 8 7 0 -0.511824 7.354799 6.482345 9 7 0 3.779555 4.328286 12.021277 10 6 0 3.082520 11.666821 5.590673 11 6 0 1.543021 12.096662 4.238977 12 6 0 -0.119787 10.396079 5.122213 13 6 0 -0.069386 9.166188 4.162307 14 6 0 -1.364811 8.292764 4.346476 15 6 0 -1.340239 7.064110 3.417356 16 6 0 -1.495698 7.844141 5.779903 17 6 0 -2.217794 7.247582 8.039926 18 6 0 -0.891052 7.016463 7.770802 19 6 0 3.001356 4.783061 11.311485 20 6 0 0.107867 6.452280 8.693690 21 6 0 -0.130141 6.385152 10.077461 22 6 0 0.811753 5.837772 10.937165 23 6 0 2.026680 5.348273 10.427090 24 6 0 2.279035 5.420381 9.047251 25 6 0 1.328484 5.966584 8.194633 26 6 0 0.044677 9.657009 2.719561 27 6 0 1.171858 9.351062 1.951274 28 6 0 1.279295 9.837560 0.654077 29 6 0 0.299318 10.633181 0.072858 30 6 0 -0.830095 10.946826 0.828464 31 6 0 -0.934391 10.457127 2.122497 32 1 0 4.036995 11.696609 6.097559 33 1 0 0.922868 12.480314 3.441308 34 1 0 0.968964 8.013360 5.317933 35 1 0 -2.228802 8.914023 4.098500 36 1 0 -2.764069 7.040268 8.947978 37 1 0 -1.051452 6.781710 10.491109 38 1 0 0.620712 5.793233 12.003823 39 1 0 3.217476 5.046202 8.652803 40 1 0 1.521724 6.016469 7.129654 41 1 0 1.961685 8.745681 2.374614 42 1 0 0.425252 10.993939 -0.941186 43 1 0 -1.629125 11.562976 0.432348 44 1 0 -0.946820 11.053748 4.850109 45 1 0 -0.260466 10.057205 6.148855 46 1 0 -0.443471 6.472761 3.611951 47 1 0 -2.221543 6.438814 3.583375 48 1 0 -1.329141 7.377782 2.370760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876843 0.000000 3 F 8.765061 5.440925 0.000000 4 O 4.685897 4.251999 4.810766 0.000000 5 N 5.464608 3.912855 5.563220 2.833456 0.000000 6 N 5.942851 5.220765 6.198804 3.086223 1.360884 7 N 7.663534 5.381968 5.455738 4.404069 2.199191 8 N 2.570336 5.242453 7.478319 2.800302 4.351165 9 N 9.370110 12.654894 13.231495 9.027069 10.070262 10 C 7.232101 5.890211 6.087892 4.006483 2.089734 11 C 6.635332 4.071567 5.081305 3.733604 1.354271 12 C 4.104267 3.018372 5.821552 2.433378 1.447435 13 C 4.054888 2.885786 4.896919 1.409352 2.494881 14 C 2.863811 3.000303 5.914239 2.449336 3.858378 15 C 3.747832 3.839895 5.657181 2.942715 5.056200 16 C 1.755030 4.203572 7.210049 2.961652 4.265401 17 C 1.729960 6.299284 9.591043 5.024575 5.910938 18 C 2.560524 6.321298 8.853000 4.119029 5.310322 19 C 8.225776 11.552933 12.341737 8.007796 9.086449 20 C 4.004498 7.603410 9.555732 4.787634 5.994585 21 C 4.727948 8.692285 10.909639 6.117721 6.996478 22 C 6.104838 9.918407 11.709113 6.999023 7.892296 23 C 6.798131 10.192642 11.298943 6.795073 7.922858 24 C 6.321582 9.283596 9.995274 5.623934 7.048613 25 C 5.002645 7.963881 9.055075 4.489103 6.035397 26 C 5.279691 2.385421 3.633946 2.362637 3.011224 27 C 6.458661 3.638638 2.355014 2.656043 3.630861 28 C 7.625549 4.093233 1.347697 4.044740 4.643566 29 C 7.854697 3.629996 2.357000 4.958075 5.125123 30 C 6.921473 2.353770 3.618486 4.807711 4.704283 31 C 5.596783 1.365789 4.075412 3.691044 3.686120 32 H 8.015361 6.964608 6.740968 4.734438 3.132049 33 H 6.827143 3.471491 4.809006 4.204253 2.141390 34 H 4.202183 4.795798 5.765947 0.975187 3.144822 35 H 2.855698 2.270797 6.238179 3.366148 4.147228 36 H 2.465276 7.207767 10.669463 6.087035 6.833298 37 H 4.452832 8.700067 11.433033 6.626731 7.263740 38 H 6.804060 10.778782 12.754480 8.023651 8.746074 39 H 7.145574 9.726577 9.837904 5.799733 7.363195 40 H 4.940996 7.348957 8.050830 3.627257 5.530489 41 H 6.616495 4.527150 2.594897 2.261608 3.734035 42 H 8.889236 4.520053 2.593333 6.000561 6.088669 43 H 7.344401 2.558534 4.520391 5.773868 5.436791 44 H 4.164202 2.311412 6.126136 3.369023 2.081940 45 H 3.519519 3.836661 6.770743 2.741823 2.043070 46 H 4.241579 4.673909 5.549619 2.586761 5.149916 47 H 3.506032 4.421039 6.632187 3.931055 5.969747 48 H 4.639509 3.521033 4.927572 3.328623 5.260952 6 7 8 9 10 6 N 0.000000 7 N 2.273564 0.000000 8 N 4.402387 6.383434 0.000000 9 N 9.043746 11.106453 7.632528 0.000000 10 C 1.324945 1.364639 5.684007 9.782261 0.000000 11 C 2.218029 1.321888 5.633858 11.221138 2.093299 12 C 2.437660 3.611268 3.354555 9.980985 3.476926 13 C 3.306667 4.370068 2.976484 9.999152 4.269416 14 C 4.619655 5.880594 2.483807 10.054061 5.719357 15 C 5.734100 6.877885 3.188248 10.379040 6.743075 16 C 4.703791 6.417308 1.304181 8.896307 5.967309 17 C 5.998991 8.034261 2.312550 7.767988 7.322694 18 C 5.190421 7.326499 1.385066 6.863483 6.493695 19 C 8.124589 10.250647 6.502066 1.147266 8.951002 20 C 5.543549 7.787501 2.467510 5.391241 6.757864 21 C 6.461408 8.732361 3.743095 4.826473 7.638619 22 C 7.167772 9.428451 4.888624 3.501670 8.229166 23 C 7.074374 9.274348 5.102074 2.579608 8.026817 24 C 6.238770 8.383034 4.255539 3.505576 7.184117 25 C 5.420324 7.599649 2.871551 4.830629 6.507685 26 C 4.046474 4.310595 4.446167 11.351938 4.638008 27 C 4.405998 4.340504 5.229766 11.551334 4.717902 28 C 5.490368 4.905557 6.583382 12.876981 5.564872 29 C 6.188006 5.410019 7.244810 13.950931 6.265853 30 C 5.938258 5.381546 6.705992 13.796123 6.205287 31 C 4.936168 4.854635 5.367614 12.560646 5.443086 32 H 2.102949 2.154298 6.300089 9.457742 1.081130 33 H 3.245751 2.150443 6.130021 12.175060 3.153671 34 H 3.133751 4.866075 1.995568 8.149479 4.229573 35 H 5.116376 6.152625 3.325945 10.949874 6.165600 36 H 6.863952 8.929366 3.354233 7.721336 8.176741 37 H 6.848649 9.087494 4.085318 5.630216 8.060292 38 H 8.003910 10.252148 5.848748 3.482049 9.038143 39 H 6.485233 8.496973 4.893688 3.489692 7.295715 40 H 5.005584 7.063300 2.519018 5.645860 6.060613 41 H 4.183064 4.364661 4.992620 10.764578 4.486911 42 H 7.130198 6.125223 8.320472 14.956861 7.083715 43 H 6.733708 6.080579 7.453830 14.693462 6.987038 44 H 3.270385 3.999348 4.066404 10.908534 4.142448 45 H 2.509599 4.204983 2.734483 9.144814 3.752065 46 H 5.599892 6.859341 3.003635 9.651398 6.582266 47 H 6.636986 7.883394 3.488007 10.567199 7.713261 48 H 6.082274 6.879727 4.192096 11.337137 6.944527 11 12 13 14 15 11 C 0.000000 12 C 2.537128 0.000000 13 C 3.345656 1.560958 0.000000 14 C 4.789226 2.564329 1.573186 0.000000 15 C 5.857886 3.936757 2.566856 1.540604 0.000000 16 C 5.449055 2.972890 2.529583 1.507682 2.492838 17 C 7.218346 4.777836 4.830386 3.932118 4.708706 18 C 6.648829 4.362531 4.279917 3.685024 4.376818 19 C 10.277931 8.919338 8.930397 8.938275 9.293541 20 C 7.332338 5.325488 5.284897 4.945142 5.505547 21 C 8.337189 6.375118 6.536582 6.165029 6.803111 22 C 9.196422 7.447120 7.599569 7.362173 7.917228 23 C 9.168829 7.630818 7.630037 7.559504 7.963455 24 C 8.260384 6.776271 6.588538 6.604959 6.891786 25 C 7.298705 5.581907 5.333963 5.241494 5.581131 26 C 3.241229 2.519128 1.528212 2.548465 3.021264 27 C 3.593002 3.579840 2.542348 3.645775 3.700024 28 C 4.245539 4.715253 3.818031 4.797031 4.710594 29 C 4.587496 5.072263 4.360230 5.148854 5.158690 30 C 4.311079 4.386814 3.855368 4.439187 4.694475 31 C 3.647620 3.108955 2.564290 3.133020 3.654304 32 H 3.135964 4.463352 5.197172 6.620570 7.586710 33 H 1.080766 2.873431 3.533814 4.856787 5.870051 34 H 4.262282 2.626982 1.934595 2.543286 3.137784 35 H 4.937163 2.773522 2.175025 1.092674 2.162332 36 H 8.142041 5.734995 5.889269 4.969958 5.711010 37 H 8.606344 6.538862 6.834027 6.335455 7.085276 38 H 10.043740 8.312105 8.564020 8.296078 8.898757 39 H 8.484966 7.226588 6.924038 7.076862 7.228736 40 H 6.732400 5.089731 4.610586 4.610822 4.803076 41 H 3.857487 3.821733 2.738234 3.893450 3.849376 42 H 5.412900 6.117132 5.443434 6.201616 6.128409 43 H 4.983749 5.063061 4.699997 5.107304 5.406804 44 H 2.767754 1.091125 2.192224 2.837498 4.257320 45 H 3.325596 1.090239 2.185589 2.753434 4.193521 46 H 5.997298 4.216407 2.774415 2.168135 1.091675 47 H 6.827371 4.737652 3.522145 2.180239 1.093277 48 H 5.831585 4.259477 2.827546 2.177595 1.092647 16 17 18 19 20 16 C 0.000000 17 C 2.446428 0.000000 18 C 2.239269 1.373348 0.000000 19 C 7.758357 6.634492 5.716236 0.000000 20 C 3.605392 2.543346 1.472366 4.243986 0.000000 21 C 4.739452 3.041978 2.509625 3.727705 1.405695 22 C 5.995598 4.422636 3.783479 2.459042 2.430279 23 C 6.342937 5.226995 4.283910 1.432345 2.811646 24 C 5.549666 4.957302 3.771771 2.460625 2.429773 25 C 4.163189 3.773722 2.491630 3.730146 1.405299 26 C 3.876201 6.263417 5.776081 10.311084 6.779712 27 C 4.903576 7.279151 6.600974 10.574840 7.415874 28 C 6.160227 8.572536 7.957184 11.920310 8.801576 29 C 6.600848 9.015115 8.588130 12.954985 9.583075 30 C 5.881023 8.222852 7.977940 12.750127 9.107277 31 C 4.529832 6.853048 6.613880 11.494460 7.765673 32 H 6.749304 7.917639 6.999225 8.720935 7.048470 33 H 5.728227 7.641500 7.203367 11.203013 8.036724 34 H 2.513287 4.260409 3.235743 7.105498 3.817616 35 H 2.123489 4.279251 4.344665 9.820721 5.712790 36 H 3.505948 1.079793 2.212351 6.627312 2.942517 37 H 4.849905 2.754213 2.735124 4.592696 2.164084 38 H 6.886407 5.087704 4.658346 2.677171 3.413845 39 H 6.188378 5.896087 4.641105 2.680399 3.412975 40 H 3.777174 4.040820 2.689340 4.604162 2.152935 41 H 4.935815 7.197785 6.344065 9.831120 6.973310 42 H 7.667092 10.083712 9.667042 13.976381 10.656370 43 H 6.514897 8.766094 8.664205 13.629535 9.868441 44 H 3.386350 5.126130 4.983295 9.831530 6.087609 45 H 2.561167 3.911683 3.503493 8.069003 4.428017 46 H 2.772703 4.832756 4.218055 8.602601 5.111601 47 H 2.706756 4.529345 4.431527 9.473324 5.616195 48 H 3.444922 5.739869 5.429819 10.267538 6.549885 21 22 23 24 25 21 C 0.000000 22 C 1.387761 0.000000 23 C 2.418519 1.405643 0.000000 24 C 2.792177 2.428767 1.404578 0.000000 25 C 2.418229 2.793758 2.419432 1.388828 0.000000 26 C 8.054458 9.094173 9.049836 7.936059 6.726352 27 C 8.747957 9.655004 9.412359 8.187123 7.103433 28 C 10.134387 11.043495 10.780727 9.537102 8.476253 29 C 10.877605 11.886619 11.752623 10.565619 9.423351 30 C 10.336477 11.444821 11.473386 10.380595 9.150012 31 C 8.972695 10.103753 10.189926 9.145881 7.883934 32 H 7.836850 8.255297 7.942768 7.154169 6.675847 33 H 9.071844 10.016166 10.044180 9.116383 8.073866 34 H 5.149000 6.027741 5.858748 4.727329 3.548795 35 H 6.822577 8.091702 8.418715 7.550912 6.174139 36 H 2.939810 4.264899 5.291681 5.297810 4.297594 37 H 1.084977 2.135771 3.396135 3.876866 3.406219 38 H 2.150586 1.084546 2.158893 3.410333 3.878262 39 H 3.876723 3.410629 2.158086 1.084559 2.150654 40 H 3.399140 3.877258 3.402139 2.146164 1.083518 41 H 8.323563 9.115676 8.740079 7.462065 6.480505 42 H 11.956586 12.954947 12.793584 11.587490 10.466771 43 H 11.049210 12.210120 12.324054 11.279262 10.015994 44 H 7.056059 8.206780 8.514509 7.730263 6.499392 45 H 5.379117 6.471567 6.760796 6.029088 4.841813 46 H 6.473691 7.459059 7.335682 6.169443 4.939333 47 H 6.822756 7.977491 8.128537 7.151668 5.838612 48 H 7.862326 8.963167 8.960184 7.837467 6.555299 26 27 28 29 30 26 C 0.000000 27 C 1.398000 0.000000 28 C 2.413111 1.389584 0.000000 29 C 2.832454 2.435899 1.389670 0.000000 30 C 2.450532 2.795529 2.389646 1.394593 0.000000 31 C 1.398302 2.385158 2.727732 2.398761 1.387517 32 H 5.613326 5.558982 6.379064 7.169248 7.212080 33 H 3.043549 3.474826 3.857440 3.891937 3.500203 34 H 3.210518 3.628362 5.017526 5.901077 5.656605 35 H 2.760834 4.045499 5.002371 5.054967 4.096560 36 H 7.316389 8.353750 9.641702 10.052916 9.215636 37 H 8.358576 9.190944 10.561146 11.189208 10.524443 38 H 10.072641 10.677811 12.066775 12.879298 12.391651 39 H 8.156565 8.223555 9.523302 10.646382 10.602852 40 H 5.906278 6.169079 7.522806 8.520955 8.339333 41 H 2.150448 1.081449 2.148977 3.409429 3.876811 42 H 3.915774 3.409221 2.147432 1.083646 2.170202 43 H 3.415505 3.878815 3.388972 2.170863 1.083973 44 H 2.733712 3.973812 4.903202 4.954984 4.024759 45 H 3.466025 4.491089 5.710665 6.128854 5.424248 46 H 3.342766 3.694828 4.799877 5.512351 5.283421 47 H 4.029728 4.760264 5.691057 6.022557 5.463317 48 H 2.684011 3.213222 3.975103 4.304632 3.919923 31 32 33 34 35 31 C 0.000000 32 H 6.484760 0.000000 33 H 3.046631 4.167451 0.000000 34 H 4.450345 4.856639 4.845361 0.000000 35 H 2.821570 7.141374 4.804514 3.538916 0.000000 36 H 7.849193 8.721287 8.573856 5.297137 5.226366 37 H 9.140901 8.327773 9.277485 5.688654 6.840934 38 H 11.036796 9.022460 10.868533 7.053465 8.963995 39 H 9.442510 7.171387 9.364343 4.998118 8.084780 40 H 7.129065 6.297285 7.466178 2.752353 5.625848 41 H 3.373406 5.184130 4.020506 3.191382 4.534347 42 H 3.394546 7.942440 4.654373 6.953851 6.063702 43 H 2.135922 8.013575 4.050681 6.574100 4.562591 44 H 2.792128 5.177626 2.741449 3.623955 2.605152 45 H 4.101911 4.599831 3.821328 2.525714 3.063522 46 H 4.281898 7.317199 6.163335 2.697925 3.063315 47 H 4.465172 8.551890 6.812285 3.958185 2.528254 48 H 3.114454 7.831775 5.679212 3.790921 2.480829 36 37 38 39 40 36 H 0.000000 37 H 2.319734 0.000000 38 H 4.727582 2.462016 0.000000 39 H 6.312076 4.961360 4.304715 0.000000 40 H 4.766810 4.301884 4.961772 2.477292 0.000000 41 H 8.273469 8.877706 10.160552 7.394512 5.500234 42 H 11.117501 12.272770 13.952018 11.628272 9.545465 43 H 9.708704 11.152260 13.124433 11.555681 9.249081 44 H 6.016888 7.076874 9.016973 8.239688 6.055098 45 H 4.817159 5.496334 7.296477 6.593632 4.523905 46 H 5.846402 6.912880 8.486328 6.391228 4.055173 47 H 5.425407 7.014519 8.910619 7.564483 5.173637 48 H 6.740380 8.146931 9.955332 8.097658 5.712064 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960189 2.535915 0.000000 44 H 4.462584 5.951912 4.499052 0.000000 45 H 4.571975 7.184453 6.067869 1.775084 0.000000 46 H 3.532980 6.475089 6.117675 4.771985 4.395181 47 H 4.927691 6.944518 6.044582 4.952489 4.849769 48 H 3.563804 5.208019 4.622043 4.450401 4.753460 46 47 48 46 H 0.000000 47 H 1.778626 0.000000 48 H 1.773141 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320793 0.0727542 0.0650953 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8449116011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7862660034 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000552 0.000232 -0.000353 Rot= 1.000000 -0.000001 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120208 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002136 0.000005196 -0.000022167 2 9 0.000001956 0.000001542 -0.000003204 3 9 0.000005367 -0.000000586 -0.000003312 4 8 0.000001238 0.000008398 0.000007082 5 7 -0.000002574 0.000012032 -0.000005116 6 7 0.000004094 -0.000005400 -0.000011473 7 7 0.000004912 0.000002581 -0.000000027 8 7 -0.000007169 -0.000000721 0.000000639 9 7 0.027137967 -0.015855257 0.024749283 10 6 -0.000002043 0.000000397 -0.000001274 11 6 -0.000006378 0.000002969 0.000007917 12 6 -0.000004524 -0.000002244 -0.000001491 13 6 0.000001063 -0.000015804 0.000004548 14 6 -0.000006749 -0.000000464 -0.000005494 15 6 -0.000001033 0.000004069 -0.000003098 16 6 -0.000021954 0.000010890 0.000000271 17 6 0.000026277 -0.000001143 -0.000003030 18 6 -0.000037179 0.000006436 -0.000007157 19 6 -0.026548321 0.015513259 -0.024212088 20 6 0.000076341 -0.000038991 0.000069947 21 6 -0.000062499 0.000037407 -0.000128274 22 6 0.000403252 -0.000164581 -0.000155703 23 6 -0.000764164 0.000446368 -0.000701320 24 6 -0.000074372 -0.000029325 0.000460053 25 6 -0.000117182 0.000068743 -0.000039699 26 6 0.000016873 0.000003306 0.000004052 27 6 -0.000002524 -0.000002170 -0.000002102 28 6 -0.000004734 0.000001672 0.000003309 29 6 0.000001785 0.000000335 -0.000000119 30 6 -0.000001060 -0.000001023 -0.000000349 31 6 -0.000001195 0.000000021 0.000001033 32 1 -0.000000433 0.000000757 0.000000623 33 1 -0.000001134 0.000001146 0.000001514 34 1 -0.000009348 -0.000013303 0.000005953 35 1 0.000005037 0.000004228 -0.000002353 36 1 0.000003013 0.000002357 -0.000001872 37 1 -0.000010906 0.000003673 -0.000010681 38 1 -0.000008430 0.000000516 0.000017764 39 1 0.000015237 -0.000004144 -0.000010540 40 1 -0.000011472 0.000004106 -0.000005414 41 1 0.000000223 0.000000832 0.000001525 42 1 0.000000137 -0.000000451 -0.000000457 43 1 0.000000195 0.000000040 -0.000000235 44 1 -0.000009257 -0.000011118 0.000001676 45 1 0.000011650 0.000004503 0.000002400 46 1 0.000003327 0.000002682 -0.000003307 47 1 0.000003710 -0.000002445 0.000004780 48 1 -0.000004882 -0.000001293 -0.000003014 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137967 RMS 0.004665069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004893 RMS 0.002481830 Search for a local minimum. Step number 232 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312012 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 -0.00002 0.00000 -0.00002 -0.00002 3.31651 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58097 -0.00000 0.00000 -0.00000 -0.00000 2.58096 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57169 R8 2.55920 -0.00000 0.00000 -0.00000 -0.00000 2.55920 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57879 -0.00000 0.00000 -0.00000 -0.00000 2.57879 R12 2.49801 0.00000 0.00000 0.00000 0.00000 2.49801 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84910 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78237 0.00005 0.00000 0.00007 0.00007 2.78244 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65638 -0.00012 0.00000 -0.00014 -0.00014 2.65623 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86816 -0.00001 0.00000 -0.00001 -0.00001 1.86815 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10183 0.00000 0.00000 0.00001 0.00001 2.10184 A5 2.26490 -0.00000 0.00000 -0.00000 -0.00000 2.26490 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96724 0.00001 0.00000 0.00002 0.00002 1.96726 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95477 0.00000 0.00000 0.00000 0.00000 1.95477 A16 1.90928 -0.00000 0.00000 -0.00000 -0.00000 1.90928 A17 1.85681 0.00000 0.00000 0.00000 0.00000 1.85682 A18 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A19 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91595 A20 1.90115 0.00000 0.00000 0.00000 0.00000 1.90115 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A23 1.86773 0.00000 0.00000 0.00000 0.00000 1.86773 A24 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91650 A25 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90700 A26 1.92868 0.00000 0.00000 0.00000 0.00000 1.92869 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92622 -0.00001 0.00000 -0.00001 -0.00001 1.92621 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91502 0.00000 0.00000 0.00001 0.00001 1.91502 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16305 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93159 0.00001 0.00000 0.00002 0.00002 1.93161 A43 2.11019 -0.00001 0.00000 -0.00001 -0.00001 2.11018 A44 2.24110 -0.00001 0.00000 -0.00001 -0.00001 2.24109 A45 1.98853 -0.00002 0.00000 -0.00002 -0.00002 1.98851 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21065 0.00001 0.00000 0.00001 0.00001 2.21066 A48 2.11818 0.00003 0.00000 0.00004 0.00004 2.11822 A49 2.09338 0.00004 0.00000 0.00005 0.00005 2.09343 A50 2.07162 -0.00007 0.00000 -0.00009 -0.00009 2.07153 A51 2.11034 -0.00002 0.00000 -0.00003 -0.00003 2.11031 A52 2.09627 -0.00000 0.00000 -0.00000 -0.00000 2.09627 A53 2.07638 0.00003 0.00000 0.00003 0.00003 2.07641 A54 2.09346 0.00007 0.00000 0.00009 0.00009 2.09354 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09968 0.00001 0.00000 0.00001 0.00001 2.09969 A59 2.08736 -0.00002 0.00000 -0.00002 -0.00002 2.08734 A60 2.09477 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08864 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10876 -0.00002 0.00000 -0.00003 -0.00003 2.10874 A64 2.08064 -0.00000 0.00000 -0.00000 -0.00000 2.08064 A65 2.09376 0.00002 0.00000 0.00003 0.00003 2.09379 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A82 2.05063 -0.00000 0.00000 -0.00000 -0.00000 2.05063 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13964 0.00000 0.00000 0.00001 0.00001 3.13965 A85 3.14454 -0.00001 0.00000 -0.00001 -0.00001 3.14454 D1 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D2 3.13278 -0.00000 0.00000 -0.00000 -0.00000 3.13278 D3 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D4 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10966 D5 1.16496 0.00001 0.00000 0.00001 0.00001 1.16496 D6 -0.95061 0.00001 0.00000 0.00001 0.00001 -0.95060 D7 -3.04931 0.00001 0.00000 0.00001 0.00001 -3.04930 D8 0.01099 0.00000 0.00000 0.00000 0.00000 0.01099 D9 3.06140 -0.00000 0.00000 -0.00000 -0.00000 3.06140 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-0.00000 -0.00000 -3.13998 D120 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D121 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D122 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032642 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.383081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012786 7.923684 6.659056 2 9 0 -2.049849 10.793176 2.835079 3 9 0 2.376232 9.527174 -0.065047 4 8 0 1.080585 8.396762 4.427935 5 7 0 1.116953 11.147718 5.105773 6 7 0 2.113558 10.853371 5.984488 7 7 0 2.783399 12.457332 4.518979 8 7 0 -0.512401 7.355098 6.481917 9 7 0 3.796829 4.317641 12.037884 10 6 0 3.082279 11.666894 5.590481 11 6 0 1.542888 12.096824 4.238694 12 6 0 -0.120076 10.396331 5.121812 13 6 0 -0.069680 9.166434 4.161915 14 6 0 -1.365177 8.293102 4.345981 15 6 0 -1.340615 7.064445 3.416866 16 6 0 -1.496201 7.844499 5.779401 17 6 0 -2.218458 7.247984 8.039376 18 6 0 -0.891719 7.016784 7.770356 19 6 0 3.000747 4.782940 11.311674 20 6 0 0.107132 6.452533 8.693332 21 6 0 -0.130908 6.385388 10.077019 22 6 0 0.811017 5.837910 10.936756 23 6 0 2.025767 5.348428 10.426860 24 6 0 2.278169 5.420523 9.047260 25 6 0 1.327715 5.966788 8.194447 26 6 0 0.044542 9.657245 2.719178 27 6 0 1.171767 9.351212 1.950991 28 6 0 1.279357 9.837694 0.653801 29 6 0 0.299492 10.633383 0.072488 30 6 0 -0.829966 10.947116 0.827992 31 6 0 -0.934414 10.457433 2.122019 32 1 0 4.036723 11.696625 6.097427 33 1 0 0.922805 12.480513 3.440989 34 1 0 0.968479 8.013529 5.317637 35 1 0 -2.229107 8.914417 4.097933 36 1 0 -2.764804 7.040708 8.947391 37 1 0 -1.052218 6.781978 10.490647 38 1 0 0.619921 5.793363 12.003417 39 1 0 3.216638 5.046290 8.652899 40 1 0 1.521076 6.016647 7.129487 41 1 0 1.961511 8.745774 2.374406 42 1 0 0.425543 10.994125 -0.941546 43 1 0 -1.628914 11.563323 0.431800 44 1 0 -0.947049 11.054049 4.849646 45 1 0 -0.260852 10.057467 6.148444 46 1 0 -0.443900 6.473038 3.611530 47 1 0 -2.221972 6.439208 3.582823 48 1 0 -1.329418 7.378110 2.370267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876887 0.000000 3 F 8.765058 5.440927 0.000000 4 O 4.685871 4.252012 4.810761 0.000000 5 N 5.464597 3.912849 5.563212 2.833469 0.000000 6 N 5.942853 5.220762 6.198763 3.086230 1.360882 7 N 7.663527 5.381934 5.455722 4.404099 2.199195 8 N 2.570330 5.242476 7.478292 2.800269 4.351153 9 N 9.397137 12.681002 13.252859 9.051438 10.093852 10 C 7.232101 5.890192 6.087849 4.006501 2.089735 11 C 6.635315 4.071534 5.081313 3.733630 1.354270 12 C 4.104250 3.018387 5.821555 2.433378 1.447439 13 C 4.054875 2.885803 4.896920 1.409351 2.494885 14 C 2.863808 3.000329 5.914241 2.449329 3.858379 15 C 3.747832 3.839913 5.657181 2.942710 5.056201 16 C 1.755019 4.203600 7.210042 2.961634 4.265396 17 C 1.729974 6.299327 9.591014 5.024527 5.910915 18 C 2.560543 6.321342 8.852972 4.118993 5.310310 19 C 8.226403 11.553532 12.342105 8.008282 9.086929 20 C 4.004553 7.603477 9.555701 4.787613 5.994587 21 C 4.728007 8.692332 10.909541 6.117638 6.996445 22 C 6.104968 9.918487 11.708981 6.998938 7.892276 23 C 6.798184 10.192697 11.298888 6.795057 7.922858 24 C 6.321672 9.283767 9.995416 5.624088 7.048724 25 C 5.002680 7.963968 9.055108 4.489149 6.035426 26 C 5.279690 2.385424 3.633952 2.362638 3.011215 27 C 6.458652 3.638638 2.355018 2.656039 3.630853 28 C 7.625550 4.093231 1.347701 4.044736 4.643555 29 C 7.854713 3.629993 2.357003 4.958074 5.125109 30 C 6.921499 2.353766 3.618488 4.807713 4.704269 31 C 5.596804 1.365787 4.075416 3.691048 3.686108 32 H 8.015365 6.964589 6.740908 4.734453 3.132050 33 H 6.827116 3.471441 4.809048 4.204281 2.141388 34 H 4.202136 4.795815 5.765950 0.975195 3.144849 35 H 2.855705 2.270830 6.238190 3.366144 4.147227 36 H 2.465283 7.207810 10.669433 6.086984 6.833271 37 H 4.452910 8.700155 11.432981 6.626677 7.263736 38 H 6.804191 10.778878 12.754364 8.023579 8.746065 39 H 7.145666 9.726748 9.838049 5.799889 7.363302 40 H 4.941053 7.349060 8.050864 3.627308 5.530518 41 H 6.616471 4.527150 2.594901 2.261598 3.734030 42 H 8.889255 4.520050 2.593334 6.000559 6.088654 43 H 7.344439 2.558528 4.520393 5.773872 5.436776 44 H 4.164183 2.311428 6.126153 3.369023 2.081941 45 H 3.519502 3.836687 6.770738 2.741814 2.043075 46 H 4.241575 4.673922 5.549605 2.586752 5.149918 47 H 3.506032 4.421062 6.632192 3.931045 5.969746 48 H 4.639513 3.521044 4.927583 3.328629 5.260958 6 7 8 9 10 6 N 0.000000 7 N 2.273564 0.000000 8 N 4.402386 6.383432 0.000000 9 N 9.066023 11.127243 7.659267 0.000000 10 C 1.324946 1.364638 5.684009 9.802607 0.000000 11 C 2.218025 1.321890 5.633846 11.243811 2.093297 12 C 2.437666 3.611274 3.354534 10.006231 3.476932 13 C 3.306668 4.370076 2.976465 10.024548 4.269420 14 C 4.619662 5.880597 2.483807 10.080474 5.719363 15 C 5.734105 6.877890 3.188253 10.404816 6.743080 16 C 4.703800 6.417310 1.304187 8.923200 5.967317 17 C 5.998978 8.034243 2.312527 7.794783 7.322681 18 C 5.190416 7.326494 1.385069 6.890548 6.493693 19 C 8.125032 10.251060 6.502673 1.173725 8.951397 20 C 5.543551 7.787505 2.467549 5.418271 6.757865 21 C 6.461371 8.732325 3.743079 4.852595 7.638580 22 C 7.167735 9.428409 4.888649 3.526864 8.229116 23 C 7.074375 9.274351 5.102117 2.606641 8.026817 24 C 6.238871 8.383154 4.255684 3.530794 7.184223 25 C 5.420348 7.599687 2.871618 4.856770 6.507714 26 C 4.046455 4.310581 4.446152 11.376701 4.637986 27 C 4.405967 4.340495 5.229739 11.574679 4.717873 28 C 5.490329 4.905532 6.583359 12.899845 5.564828 29 C 6.187969 5.409978 7.244798 13.974643 6.265803 30 C 5.938230 5.381500 6.705991 13.820957 6.205243 31 C 4.936149 4.854601 5.367615 12.585948 5.443055 32 H 2.102950 2.154297 6.300096 9.476074 1.081130 33 H 3.245746 2.150444 6.130003 12.198324 3.153668 34 H 3.133784 4.866125 1.995515 8.174403 4.229618 35 H 5.116382 6.152620 3.325948 10.976569 6.165602 36 H 6.863935 8.929345 3.354210 7.747339 8.176724 37 H 6.848639 9.087487 4.085314 5.655100 8.060279 38 H 8.003883 10.252118 5.848772 3.503096 9.038104 39 H 6.485322 8.497090 4.893822 3.510793 7.295811 40 H 5.005593 7.063330 2.519092 5.670805 6.060626 41 H 4.183034 4.364671 4.992581 10.787009 4.486892 42 H 7.130158 6.125177 8.320460 14.980207 7.083660 43 H 6.733682 6.080525 7.453836 14.718688 6.986992 44 H 3.270390 3.999348 4.066382 10.934091 4.142451 45 H 2.509615 4.204994 2.734461 9.170380 3.752080 46 H 5.599896 6.859350 3.003638 9.676412 6.582273 47 H 6.636991 7.883396 3.488013 10.593161 7.713266 48 H 6.082279 6.879733 4.192101 11.362557 6.944532 11 12 13 14 15 11 C 0.000000 12 C 2.537129 0.000000 13 C 3.345662 1.560958 0.000000 14 C 4.789222 2.564325 1.573182 0.000000 15 C 5.857886 3.936753 2.566853 1.540603 0.000000 16 C 5.449047 2.972876 2.529572 1.507681 2.492842 17 C 7.218320 4.777810 4.830362 3.932114 4.708704 18 C 6.648816 4.362517 4.279905 3.685036 4.376832 19 C 10.278389 8.919870 8.930934 8.938870 9.294120 20 C 7.332340 5.325497 5.284908 4.945184 5.505588 21 C 8.337154 6.375097 6.536545 6.165030 6.803099 22 C 9.196395 7.447127 7.599550 7.362207 7.917238 23 C 9.168829 7.630826 7.630046 7.559543 7.963495 24 C 8.260505 6.776384 6.588690 6.605127 6.891982 25 C 7.298741 5.581938 5.334019 5.241573 5.581229 26 C 3.241221 2.519127 1.528213 2.548467 3.021265 27 C 3.593007 3.579838 2.542345 3.645773 3.700021 28 C 4.245536 4.715254 3.818031 4.797033 4.710594 29 C 4.587478 5.072268 4.360234 5.148862 5.158695 30 C 4.311050 4.386822 3.855375 4.439200 4.694483 31 C 3.647594 3.108962 2.564298 3.133033 3.654312 32 H 3.135962 4.463358 5.197174 6.620578 7.586716 33 H 1.080766 2.873427 3.533820 4.856777 5.870047 34 H 4.262319 2.626984 1.934595 2.543271 3.137771 35 H 4.937152 2.773519 2.175024 1.092673 2.162329 36 H 8.142011 5.734966 5.889242 4.969951 5.711005 37 H 8.606340 6.538870 6.834022 6.335484 7.085290 38 H 10.043725 8.312123 8.564012 8.296121 8.898775 39 H 8.485086 7.226699 6.924190 7.077031 7.228939 40 H 6.732437 5.089771 4.610655 4.610923 4.803198 41 H 3.857505 3.821725 2.738226 3.893440 3.849367 42 H 5.412882 6.117138 5.443438 6.201625 6.128414 43 H 4.983713 5.063070 4.700006 5.107320 5.406815 44 H 2.767748 1.091124 2.192223 2.837488 4.257311 45 H 3.325598 1.090239 2.185585 2.753432 4.193518 46 H 5.997301 4.216401 2.774409 2.168134 1.091675 47 H 6.827368 4.737645 3.522140 2.180236 1.093276 48 H 5.831588 4.259480 2.827552 2.177599 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446420 0.000000 18 C 2.239289 1.373339 0.000000 19 C 7.758977 6.635094 5.716842 0.000000 20 C 3.605445 2.543377 1.472401 4.244557 0.000000 21 C 4.739468 3.042027 2.509620 3.728199 1.405618 22 C 5.995662 4.422763 3.783536 2.459358 2.430261 23 C 6.342989 5.227030 4.283941 1.432919 2.811642 24 C 5.549814 4.957328 3.771833 2.460935 2.429756 25 C 4.163261 3.773705 2.491632 3.730635 1.405225 26 C 3.876197 6.263403 5.776074 10.311595 6.779721 27 C 4.903566 7.279122 6.600950 10.575285 7.415857 28 C 6.160221 8.572516 7.957165 11.920737 8.801561 29 C 6.600851 9.015115 8.588128 12.955452 9.583081 30 C 5.881034 8.222867 7.977954 12.750648 9.107305 31 C 4.529843 6.853061 6.613895 11.495004 7.765706 32 H 6.749316 7.917629 6.999225 8.721276 7.048468 33 H 5.728210 7.641469 7.203351 11.203489 8.036726 34 H 2.513254 4.260338 3.235687 7.106004 3.817583 35 H 2.123490 4.279262 4.344687 9.821330 5.712842 36 H 3.505937 1.079791 2.212335 6.627890 2.942534 37 H 4.849940 2.754271 2.735119 4.593121 2.164017 38 H 6.886472 5.087822 4.658392 2.677273 3.413813 39 H 6.188523 5.896112 4.641156 2.680493 3.412944 40 H 3.777266 4.040817 2.689344 4.604579 2.152869 41 H 4.935794 7.197736 6.344022 9.831522 6.973270 42 H 7.667097 10.083713 9.667040 13.976834 10.656374 43 H 6.514914 8.766124 8.664230 13.630078 9.868482 44 H 3.386329 5.126108 4.983284 9.832075 6.087624 45 H 2.561154 3.911654 3.503476 8.069547 4.428025 46 H 2.772707 4.832744 4.218060 8.603152 5.111630 47 H 2.706758 4.529348 4.431546 9.473919 5.616244 48 H 3.444928 5.739871 5.429834 10.268106 6.549925 21 22 23 24 25 21 C 0.000000 22 C 1.387840 0.000000 23 C 2.418454 1.405420 0.000000 24 C 2.791957 2.428362 1.404351 0.000000 25 C 2.418033 2.793536 2.419362 1.388906 0.000000 26 C 8.054419 9.094141 9.049836 7.936216 6.726409 27 C 8.747880 9.654916 9.412329 8.187275 7.103477 28 C 10.134314 11.043405 10.780692 9.537252 8.476297 29 C 10.877562 11.886569 11.752608 10.565775 9.423405 30 C 10.336468 11.444821 11.473395 10.380757 9.150078 31 C 8.972693 10.103768 10.189946 9.146044 7.884003 32 H 7.836807 8.255231 7.942767 7.154263 6.675871 33 H 9.071812 10.016147 10.044181 9.116510 8.073904 34 H 5.148904 6.027653 5.858735 4.727478 3.548835 35 H 6.822602 8.091770 8.418761 7.551070 6.174214 36 H 2.939883 4.265066 5.291712 5.297787 4.297550 37 H 1.084981 2.135866 3.396046 3.876649 3.406046 38 H 2.150638 1.084559 2.158681 3.409935 3.878053 39 H 3.876515 3.410231 2.157869 1.084571 2.150704 40 H 3.398966 3.877039 3.402043 2.146254 1.083520 41 H 8.323454 9.115544 8.740029 7.462208 6.480536 42 H 11.956541 12.954891 12.793564 11.587645 10.466824 43 H 11.049222 12.210148 12.324076 11.279426 10.016065 44 H 7.056055 8.206815 8.514521 7.730370 6.499421 45 H 5.379103 6.471591 6.760807 6.029179 4.841830 46 H 6.473654 7.459030 7.335715 6.169651 4.939436 47 H 6.822758 7.977525 8.128587 7.151857 5.838710 48 H 7.862312 8.963170 8.960221 7.837670 6.555399 26 27 28 29 30 26 C 0.000000 27 C 1.398000 0.000000 28 C 2.413113 1.389584 0.000000 29 C 2.832456 2.435898 1.389669 0.000000 30 C 2.450534 2.795527 2.389645 1.394593 0.000000 31 C 1.398304 2.385157 2.727732 2.398762 1.387518 32 H 5.613301 5.558945 6.379009 7.169188 7.212030 33 H 3.043550 3.474853 3.857465 3.891940 3.500181 34 H 3.210523 3.628364 5.017529 5.901082 5.656612 35 H 2.760840 4.045502 5.002380 5.054984 4.096582 36 H 7.316374 8.353719 9.641681 10.052916 9.215653 37 H 8.358575 9.190908 10.561117 11.189212 10.524480 38 H 10.072623 10.677737 12.066700 12.879267 12.391669 39 H 8.156725 8.223711 9.523455 10.646540 10.603016 40 H 5.906347 6.169129 7.522855 8.521018 8.339411 41 H 2.150446 1.081449 2.148978 3.409428 3.876809 42 H 3.915777 3.409221 2.147431 1.083647 2.170202 43 H 3.415507 3.878814 3.388971 2.170863 1.083973 44 H 2.733717 3.973819 4.903216 4.955004 4.024779 45 H 3.466023 4.491081 5.710662 6.128859 5.424259 46 H 3.342760 3.694814 4.799863 5.512343 5.283419 47 H 4.029731 4.760263 5.691062 6.022569 5.463334 48 H 2.684020 3.213230 3.975113 4.304642 3.919933 31 32 33 34 35 31 C 0.000000 32 H 6.484726 0.000000 33 H 3.046604 4.167449 0.000000 34 H 4.450354 4.856685 4.845394 0.000000 35 H 2.821589 7.141378 4.804494 3.538903 0.000000 36 H 7.849206 8.721274 8.573821 5.297064 5.226375 37 H 9.140941 8.327753 9.277484 5.688582 6.840991 38 H 11.036826 9.022403 10.868528 7.053387 8.964073 39 H 9.442675 7.171467 9.364473 4.998270 8.084941 40 H 7.129148 6.297283 7.466225 2.752399 5.625945 41 H 3.373405 5.184102 4.020545 3.191380 4.534343 42 H 3.394547 7.942372 4.654378 6.953856 6.063720 43 H 2.135922 8.013523 4.050645 6.574108 4.562617 44 H 2.792143 5.177630 2.741436 3.623952 2.605143 45 H 4.101922 4.599847 3.821324 2.525703 3.063525 46 H 4.281898 7.317207 6.163337 2.697911 3.063312 47 H 4.465186 8.551896 6.812276 3.958162 2.528250 48 H 3.114464 7.831779 5.679214 3.790921 2.480828 36 37 38 39 40 36 H 0.000000 37 H 2.319812 0.000000 38 H 4.727740 2.462089 0.000000 39 H 6.312058 4.961156 4.304303 0.000000 40 H 4.766785 4.301741 4.961565 2.477359 0.000000 41 H 8.273417 8.877637 10.160435 7.394661 5.500265 42 H 11.117504 12.272775 13.951981 11.628428 9.545525 43 H 9.708737 11.152320 13.124482 11.555846 9.249166 44 H 6.016864 7.076903 9.017020 8.239794 6.055142 45 H 4.817127 5.496345 7.296509 6.593719 4.523929 46 H 5.846388 6.912868 8.486308 6.391443 4.055298 47 H 5.425408 7.014545 8.910660 7.564679 5.173760 48 H 6.740380 8.146949 9.955346 8.097869 5.712187 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.462586 5.951933 4.499074 0.000000 45 H 4.571958 7.184458 6.067885 1.775084 0.000000 46 H 3.532960 6.475080 6.117675 4.771976 4.395176 47 H 4.927682 6.944532 6.044603 4.952477 4.849763 48 H 3.563810 5.208028 4.622052 4.450400 4.753463 46 47 48 46 H 0.000000 47 H 1.778626 0.000000 48 H 1.773142 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319378 0.0727017 0.0650444 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9727863225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9141548989 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000518 -0.000242 0.000369 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157206 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000536 -0.000010288 0.000010348 2 9 -0.000000825 -0.000000395 0.000001903 3 9 -0.000002151 0.000001109 0.000002440 4 8 -0.000003470 -0.000001187 0.000020095 5 7 -0.000009093 0.000009090 -0.000005851 6 7 0.000005433 -0.000009870 -0.000006805 7 7 -0.000003371 -0.000001587 -0.000000352 8 7 0.000000851 -0.000011625 -0.000004733 9 7 -0.015868086 0.009272916 -0.014472618 10 6 0.000000522 -0.000000302 0.000001112 11 6 -0.000003030 0.000008928 0.000003582 12 6 0.000001710 0.000002091 -0.000003355 13 6 0.000005714 -0.000006680 0.000002265 14 6 -0.000007691 0.000003496 -0.000008435 15 6 -0.000002680 -0.000001609 -0.000000369 16 6 0.000009538 0.000001802 0.000001808 17 6 -0.000012341 0.000010790 0.000004491 18 6 0.000021328 -0.000008102 0.000002683 19 6 0.015522804 -0.009071374 0.014159562 20 6 -0.000044153 0.000025410 -0.000040596 21 6 0.000029942 -0.000036604 0.000072485 22 6 -0.000235875 0.000097972 0.000091325 23 6 0.000446520 -0.000261552 0.000410340 24 6 0.000043254 0.000016894 -0.000268706 25 6 0.000075980 -0.000022818 0.000025672 26 6 0.000013691 0.000002751 0.000000943 27 6 -0.000001056 -0.000004082 -0.000000725 28 6 0.000003489 -0.000000328 -0.000001574 29 6 0.000000101 0.000000887 0.000000540 30 6 -0.000000113 -0.000001392 -0.000000722 31 6 0.000001295 -0.000000248 -0.000000808 32 1 -0.000000756 0.000000690 0.000000671 33 1 -0.000000986 0.000001744 0.000001240 34 1 -0.000001018 -0.000003528 -0.000009105 35 1 0.000004390 0.000005676 -0.000002076 36 1 -0.000001322 0.000003443 0.000002122 37 1 0.000004261 -0.000006402 0.000006049 38 1 0.000004026 -0.000000764 -0.000010453 39 1 -0.000008639 0.000003349 0.000006602 40 1 0.000006461 -0.000004038 0.000003297 41 1 0.000001094 0.000001186 -0.000000031 42 1 0.000000108 -0.000000515 -0.000000054 43 1 0.000000384 -0.000000033 -0.000000068 44 1 -0.000009958 -0.000011465 0.000001190 45 1 0.000012713 0.000007195 0.000004653 46 1 0.000003362 0.000002926 -0.000004288 47 1 0.000003324 -0.000003931 0.000002982 48 1 -0.000005148 0.000000377 0.000001323 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868086 RMS 0.002727925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393080 RMS 0.001451266 Search for a local minimum. Step number 233 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311988 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 0.00001 0.00000 0.00002 0.00002 3.31653 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58096 0.00000 0.00000 0.00000 0.00000 2.58097 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57169 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55920 0.00000 0.00000 0.00000 0.00000 2.55920 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57879 0.00000 0.00000 0.00000 0.00000 2.57880 R12 2.49801 -0.00000 0.00000 -0.00000 -0.00000 2.49801 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84910 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78244 -0.00003 0.00000 -0.00007 -0.00007 2.78237 R32 2.70782 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65623 0.00007 0.00000 0.00015 0.00015 2.65638 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86815 0.00000 0.00000 0.00001 0.00001 1.86816 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A5 2.26490 0.00000 0.00000 0.00000 0.00000 2.26490 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96726 -0.00001 0.00000 -0.00001 -0.00001 1.96724 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01420 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95477 0.00000 0.00000 0.00000 0.00000 1.95477 A16 1.90928 0.00000 0.00000 0.00000 0.00000 1.90928 A17 1.85682 -0.00000 0.00000 -0.00000 -0.00000 1.85682 A18 1.92413 -0.00000 0.00000 -0.00000 -0.00000 1.92413 A19 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A20 1.90115 0.00000 0.00000 0.00000 0.00000 1.90115 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A23 1.86773 0.00000 0.00000 0.00000 0.00000 1.86773 A24 1.91650 -0.00000 0.00000 -0.00000 -0.00000 1.91650 A25 1.90700 0.00000 0.00000 0.00000 0.00000 1.90701 A26 1.92869 -0.00000 0.00000 -0.00001 -0.00001 1.92868 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92621 0.00000 0.00000 0.00001 0.00001 1.92622 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91502 -0.00000 0.00000 -0.00001 -0.00001 1.91502 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 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0.00165 D121 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D122 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D123 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032670 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.634313D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012239 7.923239 6.659674 2 9 0 -2.049758 10.792800 2.835681 3 9 0 2.376129 9.527083 -0.064863 4 8 0 1.080964 8.396588 4.428243 5 7 0 1.117201 11.147561 5.106063 6 7 0 2.113925 10.853268 5.984662 7 7 0 2.783483 12.457306 4.519109 8 7 0 -0.511827 7.354802 6.482358 9 7 0 3.779540 4.328258 12.021283 10 6 0 3.082542 11.666869 5.590563 11 6 0 1.542969 12.096715 4.238953 12 6 0 -0.119765 10.396079 5.122226 13 6 0 -0.069373 9.166188 4.162321 14 6 0 -1.364806 8.292776 4.346491 15 6 0 -1.340248 7.064123 3.417369 16 6 0 -1.495697 7.844151 5.779916 17 6 0 -2.217801 7.247578 8.039932 18 6 0 -0.891059 7.016458 7.770813 19 6 0 3.001342 4.783036 11.311492 20 6 0 0.107856 6.452268 8.693700 21 6 0 -0.130177 6.385081 10.077464 22 6 0 0.811716 5.837698 10.937166 23 6 0 2.026667 5.348252 10.427098 24 6 0 2.279047 5.420416 9.047266 25 6 0 1.328497 5.966624 8.194650 26 6 0 0.044693 9.657005 2.719575 27 6 0 1.171867 9.351042 1.951284 28 6 0 1.279305 9.837533 0.654085 29 6 0 0.299334 10.633161 0.072865 30 6 0 -0.830073 10.946822 0.828473 31 6 0 -0.934368 10.457131 2.122509 32 1 0 4.037040 11.696661 6.097404 33 1 0 0.922770 12.480376 3.441324 34 1 0 0.968959 8.013340 5.317943 35 1 0 -2.228791 8.914045 4.098515 36 1 0 -2.764080 7.040266 8.947982 37 1 0 -1.051508 6.781594 10.491109 38 1 0 0.620655 5.793113 12.003819 39 1 0 3.217506 5.046279 8.652824 40 1 0 1.521757 6.016551 7.129677 41 1 0 1.961690 8.745654 2.374624 42 1 0 0.425267 10.993910 -0.941182 43 1 0 -1.629098 11.562978 0.432357 44 1 0 -0.946817 11.053734 4.850145 45 1 0 -0.260408 10.057203 6.148873 46 1 0 -0.443479 6.472771 3.611953 47 1 0 -2.221551 6.438829 3.583396 48 1 0 -1.329160 7.377796 2.370773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876851 0.000000 3 F 8.765058 5.440925 0.000000 4 O 4.685900 4.252000 4.810767 0.000000 5 N 5.464635 3.912814 5.563211 2.833479 0.000000 6 N 5.942918 5.220727 6.198732 3.086216 1.360884 7 N 7.663562 5.381888 5.455726 4.404118 2.199191 8 N 2.570335 5.242453 7.478316 2.800302 4.351199 9 N 9.370112 12.654892 13.231488 9.027064 10.070314 10 C 7.232159 5.890150 6.087820 4.006500 2.089734 11 C 6.635339 4.071493 5.081338 3.733660 1.354272 12 C 4.104278 3.018368 5.821557 2.433378 1.447435 13 C 4.054893 2.885787 4.896919 1.409352 2.494884 14 C 2.863811 3.000304 5.914233 2.449337 3.858381 15 C 3.747824 3.839895 5.657170 2.942719 5.056204 16 C 1.755030 4.203574 7.210045 2.961653 4.265422 17 C 1.729960 6.299291 9.591040 5.024577 5.910981 18 C 2.560524 6.321302 8.852998 4.119030 5.310368 19 C 8.225779 11.552932 12.341731 8.007791 9.086502 20 C 4.004499 7.603413 9.555730 4.787634 5.994638 21 C 4.727949 8.692307 10.909654 6.117738 6.996570 22 C 6.104839 9.918424 11.709125 6.999035 7.892385 23 C 6.798133 10.192642 11.298939 6.795070 7.922912 24 C 6.321585 9.283580 9.995251 5.623912 7.048628 25 C 5.002648 7.963864 9.055052 4.489078 6.035406 26 C 5.279694 2.385421 3.633946 2.362638 3.011204 27 C 6.458661 3.638638 2.355014 2.656044 3.630853 28 C 7.625548 4.093233 1.347697 4.044741 4.643550 29 C 7.854696 3.629996 2.357000 4.958076 5.125094 30 C 6.921474 2.353770 3.618485 4.807712 4.704247 31 C 5.596787 1.365789 4.075411 3.691044 3.686084 32 H 8.015436 6.964547 6.740863 4.734445 3.132049 33 H 6.827120 3.471402 4.809110 4.204326 2.141390 34 H 4.202179 4.795797 5.765947 0.975187 3.144870 35 H 2.855700 2.270798 6.238175 3.366149 4.147216 36 H 2.465274 7.207773 10.669461 6.087037 6.833341 37 H 4.452832 8.700107 11.433064 6.626763 7.263862 38 H 6.804060 10.778809 12.754502 8.023672 8.746183 39 H 7.145577 9.726547 9.837865 5.799695 7.363181 40 H 4.941000 7.348923 8.050788 3.627205 5.530455 41 H 6.616494 4.527150 2.594897 2.261609 3.734042 42 H 8.889234 4.520053 2.593333 6.000562 6.088640 43 H 7.344403 2.558534 4.520391 5.773869 5.436750 44 H 4.164176 2.311413 6.126168 3.369024 2.081938 45 H 3.519559 3.836680 6.770736 2.741804 2.043071 46 H 4.241579 4.673904 5.549594 2.586760 5.149927 47 H 3.506016 4.421046 6.632177 3.931055 5.969751 48 H 4.639498 3.521029 4.927568 3.328636 5.260952 6 7 8 9 10 6 N 0.000000 7 N 2.273564 0.000000 8 N 4.402446 6.383491 0.000000 9 N 9.043827 11.106582 7.632528 0.000000 10 C 1.324945 1.364640 5.684075 9.782391 0.000000 11 C 2.218029 1.321887 5.633896 11.221223 2.093299 12 C 2.437661 3.611267 3.354555 9.980983 3.476926 13 C 3.306654 4.370073 2.976484 9.999149 4.269409 14 C 4.619664 5.880596 2.483807 10.054061 5.719364 15 C 5.734102 6.877892 3.188250 10.379043 6.743079 16 C 4.703836 6.417336 1.304181 8.896308 5.967353 17 C 5.999082 8.034320 2.312549 7.767991 7.322785 18 C 5.190508 7.326572 1.385066 6.863484 6.493790 19 C 8.124674 10.250773 6.502066 1.147266 8.951132 20 C 5.543644 7.787596 2.467510 5.391242 6.757978 21 C 6.461556 8.732504 3.743100 4.826473 7.638791 22 C 7.167914 9.428602 4.888628 3.501670 8.229341 23 C 7.074465 9.274468 5.102075 2.579608 8.026946 24 C 6.238805 8.383107 4.255535 3.505576 7.184189 25 C 5.420353 7.599706 2.871546 4.830629 6.507744 26 C 4.046426 4.310565 4.446166 11.351934 4.637958 27 C 4.405938 4.340496 5.229764 11.551328 4.717848 28 C 5.490298 4.905525 6.583379 12.876975 5.564796 29 C 6.187935 5.409952 7.244807 13.950926 6.265764 30 C 5.938195 5.381462 6.705990 13.796119 6.205201 31 C 4.936116 4.854565 5.367613 12.560642 5.443017 32 H 2.102949 2.154298 6.300168 9.457908 1.081130 33 H 3.245751 2.150443 6.130046 12.175133 3.153671 34 H 3.133792 4.866155 1.995561 8.149476 4.229637 35 H 5.116377 6.152600 3.325945 10.949873 6.165590 36 H 6.864049 8.929428 3.354233 7.721342 8.176839 37 H 6.848836 9.087664 4.085328 5.630214 8.060498 38 H 8.004078 10.252325 5.848753 3.482049 9.038349 39 H 6.485221 8.497017 4.893682 3.489693 7.295743 40 H 5.005551 7.063309 2.519008 5.645860 6.060611 41 H 4.183012 4.364690 4.992618 10.764571 4.486878 42 H 7.130123 6.125151 8.320469 14.956856 7.083620 43 H 6.733647 6.080479 7.453828 14.693459 6.986947 44 H 3.270391 3.999342 4.066378 10.908515 4.142450 45 H 2.509610 4.204985 2.734482 9.144791 3.752073 46 H 5.599894 6.859364 3.003644 9.651407 6.582278 47 H 6.636995 7.883399 3.488000 10.567192 7.713270 48 H 6.082264 6.879723 4.192100 11.337145 6.944517 11 12 13 14 15 11 C 0.000000 12 C 2.537128 0.000000 13 C 3.345670 1.560958 0.000000 14 C 4.789225 2.564328 1.573186 0.000000 15 C 5.857894 3.936756 2.566856 1.540604 0.000000 16 C 5.449069 2.972891 2.529584 1.507682 2.492838 17 C 7.218377 4.777847 4.830391 3.932118 4.708700 18 C 6.648875 4.362539 4.279920 3.685024 4.376816 19 C 10.278013 8.919337 8.930395 8.938275 9.293543 20 C 7.332400 5.325494 5.284899 4.945142 5.505546 21 C 8.337289 6.375155 6.536602 6.165036 6.803105 22 C 9.196526 7.447149 7.599585 7.362178 7.917223 23 C 9.168907 7.630819 7.630036 7.559504 7.963456 24 C 8.260427 6.776243 6.588518 6.604954 6.891794 25 C 7.298736 5.581875 5.333941 5.241488 5.581140 26 C 3.241223 2.519129 1.528212 2.548464 3.021261 27 C 3.593030 3.579844 2.542347 3.645772 3.700016 28 C 4.245551 4.715258 3.818031 4.797026 4.710583 29 C 4.587473 5.072267 4.360230 5.148849 5.158678 30 C 4.311027 4.386817 3.855368 4.439183 4.694465 31 C 3.647570 3.108955 2.564290 3.133018 3.654299 32 H 3.135964 4.463352 5.197160 6.620580 7.586714 33 H 1.080766 2.873430 3.533840 4.856781 5.870061 34 H 4.262353 2.626989 1.934594 2.543279 3.137775 35 H 4.937133 2.773517 2.175025 1.092674 2.162332 36 H 8.142070 5.735006 5.889273 4.969957 5.711003 37 H 8.606467 6.538926 6.834064 6.335469 7.085267 38 H 10.043864 8.312150 8.564045 8.296086 8.898749 39 H 8.484985 7.226539 6.924004 7.076852 7.228748 40 H 6.732393 5.089668 4.610543 4.610810 4.803094 41 H 3.857545 3.821737 2.738234 3.893447 3.849371 42 H 5.412876 6.117137 5.443434 6.201610 6.128395 43 H 4.983679 5.063063 4.699997 5.107300 5.406794 44 H 2.767743 1.091125 2.192223 2.837476 4.257303 45 H 3.325594 1.090239 2.185587 2.753448 4.193530 46 H 5.997320 4.216404 2.774410 2.168135 1.091675 47 H 6.827374 4.737650 3.522146 2.180240 1.093277 48 H 5.831588 4.259479 2.827552 2.177595 1.092647 16 17 18 19 20 16 C 0.000000 17 C 2.446427 0.000000 18 C 2.239270 1.373349 0.000000 19 C 7.758357 6.634495 5.716237 0.000000 20 C 3.605392 2.543347 1.472367 4.243987 0.000000 21 C 4.739456 3.041975 2.509625 3.727705 1.405695 22 C 5.995602 4.422636 3.783479 2.459042 2.430280 23 C 6.342938 5.226998 4.283911 1.432345 2.811647 24 C 5.549663 4.957307 3.771772 2.460626 2.429773 25 C 4.163186 3.773727 2.491630 3.730146 1.405299 26 C 3.876201 6.263420 5.776083 10.311081 6.779712 27 C 4.903574 7.279151 6.600974 10.574835 7.415873 28 C 6.160224 8.572535 7.957183 11.920305 8.801575 29 C 6.600844 9.015115 8.588130 12.954981 9.583074 30 C 5.881021 8.222854 7.977941 12.750124 9.107277 31 C 4.529832 6.853052 6.613882 11.494458 7.765674 32 H 6.749356 7.917752 6.999340 8.721101 7.048610 33 H 5.728226 7.641502 7.203391 11.203082 8.036766 34 H 2.513280 4.260406 3.235740 7.105496 3.817614 35 H 2.123490 4.279252 4.344666 9.820720 5.712791 36 H 3.505948 1.079793 2.212352 6.627318 2.942519 37 H 4.849915 2.754206 2.735127 4.592695 2.164085 38 H 6.886412 5.087701 4.658347 2.677171 3.413845 39 H 6.188373 5.896094 4.641105 2.680399 3.412975 40 H 3.777169 4.040828 2.689341 4.604162 2.152936 41 H 4.935812 7.197784 6.344064 9.831115 6.973308 42 H 7.667088 10.083711 9.667041 13.976377 10.656369 43 H 6.514895 8.766096 8.664206 13.629532 9.868442 44 H 3.386320 5.126106 4.983272 9.831511 6.087589 45 H 2.561184 3.911711 3.503504 8.068983 4.428015 46 H 2.772708 4.832758 4.218061 8.602609 5.111608 47 H 2.706750 4.529327 4.431515 9.473316 5.616184 48 H 3.444921 5.739862 5.429819 10.267545 6.549887 21 22 23 24 25 21 C 0.000000 22 C 1.387761 0.000000 23 C 2.418519 1.405643 0.000000 24 C 2.792176 2.428766 1.404578 0.000000 25 C 2.418228 2.793757 2.419432 1.388828 0.000000 26 C 8.054477 9.094188 9.049834 7.936039 6.726330 27 C 8.747973 9.655018 9.412355 8.187101 7.103410 28 C 10.134404 11.043509 10.780723 9.537080 8.476230 29 C 10.877622 11.886633 11.752620 10.565598 9.423329 30 C 10.336496 11.444837 11.473384 10.380575 9.149992 31 C 8.972715 10.103769 10.189925 9.145862 7.883914 32 H 7.837057 8.255512 7.942931 7.154263 6.675925 33 H 9.071916 10.016244 10.044243 9.116420 8.073889 34 H 5.149017 6.027754 5.858746 4.727308 3.548769 35 H 6.822585 8.091708 8.418715 7.550906 6.174132 36 H 2.939803 4.264896 5.291687 5.297820 4.297604 37 H 1.084977 2.135769 3.396134 3.876865 3.406219 38 H 2.150585 1.084546 2.158893 3.410333 3.878262 39 H 3.876722 3.410629 2.158086 1.084559 2.150654 40 H 3.399140 3.877257 3.402138 2.146163 1.083517 41 H 8.323578 9.115688 8.740074 7.462042 6.480481 42 H 11.956604 12.954961 12.793581 11.587469 10.466750 43 H 11.049229 12.210136 12.324053 11.279243 10.015974 44 H 7.056067 8.206784 8.514490 7.730220 6.499343 45 H 5.379151 6.471587 6.760780 6.029039 4.841763 46 H 6.473691 7.459060 7.335691 6.169460 4.939351 47 H 6.822731 7.977468 8.128528 7.151673 5.838620 48 H 7.862324 8.963167 8.960190 7.837478 6.555311 26 27 28 29 30 26 C 0.000000 27 C 1.398000 0.000000 28 C 2.413111 1.389584 0.000000 29 C 2.832454 2.435899 1.389670 0.000000 30 C 2.450532 2.795529 2.389646 1.394593 0.000000 31 C 1.398302 2.385158 2.727732 2.398760 1.387517 32 H 5.613266 5.558908 6.378964 7.169139 7.211981 33 H 3.043577 3.474910 3.857518 3.891966 3.500177 34 H 3.210517 3.628361 5.017526 5.901076 5.656604 35 H 2.760833 4.045496 5.002366 5.054962 4.096556 36 H 7.316392 8.353750 9.641701 10.052915 9.215638 37 H 8.358612 9.190977 10.561179 11.189243 10.524480 38 H 10.072666 10.677834 12.066798 12.879324 12.391677 39 H 8.156530 8.223518 9.523264 10.646345 10.602818 40 H 5.906236 6.169035 7.522764 8.520915 8.339294 41 H 2.150448 1.081449 2.148978 3.409429 3.876811 42 H 3.915774 3.409221 2.147432 1.083646 2.170202 43 H 3.415505 3.878815 3.388972 2.170863 1.083973 44 H 2.733729 3.973836 4.903232 4.955015 4.024786 45 H 3.466025 4.491083 5.710663 6.128859 5.424259 46 H 3.342753 3.694808 4.799853 5.512328 5.283403 47 H 4.029728 4.760258 5.691050 6.022550 5.463315 48 H 2.684014 3.213223 3.975099 4.304622 3.919913 31 32 33 34 35 31 C 0.000000 32 H 6.484684 0.000000 33 H 3.046597 4.167451 0.000000 34 H 4.450344 4.856700 4.845435 0.000000 35 H 2.821568 7.141369 4.804472 3.538909 0.000000 36 H 7.849197 8.721413 8.573852 5.297135 5.226367 37 H 9.140938 8.328016 9.277573 5.688685 6.840950 38 H 11.036822 9.022711 10.868628 7.053486 8.964005 39 H 9.442477 7.171429 9.364365 4.998084 8.084769 40 H 7.129027 6.297292 7.466174 2.752295 5.625835 41 H 3.373406 5.184073 4.020616 3.191382 4.534345 42 H 3.394546 7.942320 4.654401 6.953850 6.063696 43 H 2.135922 8.013472 4.050621 6.574099 4.562587 44 H 2.792147 5.177629 2.741430 3.623952 2.605124 45 H 4.101922 4.599841 3.821321 2.525701 3.063544 46 H 4.281885 7.317209 6.163365 2.697913 3.063315 47 H 4.465174 8.551900 6.812285 3.958168 2.528259 48 H 3.114449 7.831761 5.679224 3.790921 2.480824 36 37 38 39 40 36 H 0.000000 37 H 2.319710 0.000000 38 H 4.727574 2.462014 0.000000 39 H 6.312089 4.961360 4.304714 0.000000 40 H 4.766826 4.301885 4.961771 2.477291 0.000000 41 H 8.273469 8.877737 10.160574 7.394473 5.500188 42 H 11.117500 12.272805 13.952043 11.628235 9.545425 43 H 9.708707 11.152297 13.124460 11.555648 9.249044 44 H 6.016863 7.076907 9.016993 8.239628 6.055025 45 H 4.817187 5.496405 7.296515 6.593559 4.523821 46 H 5.846405 6.912876 8.486326 6.391249 4.055203 47 H 5.425389 7.014484 8.910589 7.564498 5.173662 48 H 6.740372 8.146927 9.955329 8.097673 5.712082 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960189 2.535915 0.000000 44 H 4.462605 5.951945 4.499076 0.000000 45 H 4.571961 7.184458 6.067884 1.775084 0.000000 46 H 3.532962 6.475064 6.117657 4.771969 4.395182 47 H 4.927685 6.944510 6.044581 4.952468 4.849781 48 H 3.563810 5.208007 4.622030 4.450392 4.753471 46 47 48 46 H 0.000000 47 H 1.778625 0.000000 48 H 1.773142 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320792 0.0727539 0.0650951 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8440008520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7853552176 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000552 0.000232 -0.000353 Rot= 1.000000 -0.000001 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120209 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002119 0.000005273 -0.000022143 2 9 0.000001951 0.000001529 -0.000003209 3 9 0.000005362 -0.000000593 -0.000003315 4 8 0.000001148 0.000008172 0.000006813 5 7 -0.000002310 0.000011592 -0.000005332 6 7 0.000004001 -0.000005255 -0.000011322 7 7 0.000004900 0.000002607 -0.000000000 8 7 -0.000007154 -0.000000669 0.000000661 9 7 0.027137933 -0.015855369 0.024749259 10 6 -0.000002051 0.000000422 -0.000001258 11 6 -0.000006419 0.000003047 0.000007987 12 6 -0.000004602 -0.000002125 -0.000001323 13 6 0.000001061 -0.000015578 0.000004571 14 6 -0.000006653 -0.000000464 -0.000005442 15 6 -0.000000994 0.000004062 -0.000003085 16 6 -0.000021963 0.000010752 0.000000226 17 6 0.000026285 -0.000001091 -0.000003007 18 6 -0.000037189 0.000006418 -0.000007167 19 6 -0.026548290 0.015513360 -0.024212065 20 6 0.000076339 -0.000038995 0.000069951 21 6 -0.000062471 0.000037475 -0.000128262 22 6 0.000403260 -0.000164569 -0.000155702 23 6 -0.000764159 0.000446385 -0.000701319 24 6 -0.000074374 -0.000029331 0.000460053 25 6 -0.000117227 0.000068635 -0.000039713 26 6 0.000016662 0.000003167 0.000003990 27 6 -0.000002454 -0.000002037 -0.000002050 28 6 -0.000004728 0.000001683 0.000003313 29 6 0.000001758 0.000000287 -0.000000140 30 6 -0.000001031 -0.000000972 -0.000000328 31 6 -0.000001212 -0.000000003 0.000001023 32 1 -0.000000430 0.000000751 0.000000618 33 1 -0.000001101 0.000001077 0.000001456 34 1 -0.000009217 -0.000013072 0.000006066 35 1 0.000004987 0.000004165 -0.000002336 36 1 0.000002994 0.000002264 -0.000001903 37 1 -0.000010891 0.000003708 -0.000010680 38 1 -0.000008431 0.000000513 0.000017764 39 1 0.000015237 -0.000004145 -0.000010539 40 1 -0.000011467 0.000004124 -0.000005413 41 1 0.000000206 0.000000800 0.000001511 42 1 0.000000158 -0.000000413 -0.000000441 43 1 0.000000188 0.000000029 -0.000000240 44 1 -0.000009152 -0.000010992 0.000001663 45 1 0.000011507 0.000004429 0.000002355 46 1 0.000003308 0.000002663 -0.000003280 47 1 0.000003690 -0.000002424 0.000004751 48 1 -0.000004845 -0.000001292 -0.000003014 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137933 RMS 0.004665070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004899 RMS 0.002481831 Search for a local minimum. Step number 234 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312011 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 -0.00002 0.00000 -0.00002 -0.00002 3.31651 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58097 -0.00000 0.00000 -0.00000 -0.00000 2.58096 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55920 -0.00000 0.00000 -0.00000 -0.00000 2.55920 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57879 R12 2.49801 0.00000 0.00000 0.00000 0.00000 2.49801 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84910 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78237 0.00005 0.00000 0.00007 0.00007 2.78244 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65638 -0.00012 0.00000 -0.00014 -0.00014 2.65623 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86816 -0.00001 0.00000 -0.00001 -0.00001 1.86815 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10183 0.00000 0.00000 0.00001 0.00001 2.10184 A5 2.26490 -0.00000 0.00000 -0.00000 -0.00000 2.26490 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96724 0.00001 0.00000 0.00002 0.00002 1.96726 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95477 0.00000 0.00000 0.00000 0.00000 1.95478 A16 1.90928 -0.00000 0.00000 -0.00000 -0.00000 1.90927 A17 1.85682 0.00000 0.00000 0.00000 0.00000 1.85682 A18 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A19 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91594 A20 1.90115 0.00000 0.00000 0.00000 0.00000 1.90115 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A23 1.86773 0.00000 0.00000 0.00000 0.00000 1.86773 A24 1.91650 -0.00000 0.00000 -0.00000 -0.00000 1.91650 A25 1.90701 -0.00000 0.00000 -0.00000 -0.00000 1.90700 A26 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92622 -0.00001 0.00000 -0.00001 -0.00001 1.92622 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91502 0.00000 0.00000 0.00001 0.00001 1.91502 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16305 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93159 0.00001 0.00000 0.00002 0.00002 1.93161 A43 2.11019 -0.00001 0.00000 -0.00001 -0.00001 2.11018 A44 2.24110 -0.00001 0.00000 -0.00001 -0.00001 2.24109 A45 1.98853 -0.00002 0.00000 -0.00002 -0.00002 1.98851 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21065 0.00001 0.00000 0.00001 0.00001 2.21066 A48 2.11818 0.00003 0.00000 0.00004 0.00004 2.11823 A49 2.09338 0.00004 0.00000 0.00005 0.00005 2.09343 A50 2.07162 -0.00007 0.00000 -0.00009 -0.00009 2.07153 A51 2.11034 -0.00002 0.00000 -0.00003 -0.00003 2.11031 A52 2.09627 -0.00000 0.00000 -0.00000 -0.00000 2.09627 A53 2.07638 0.00003 0.00000 0.00003 0.00003 2.07641 A54 2.09346 0.00007 0.00000 0.00009 0.00009 2.09354 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09968 0.00001 0.00000 0.00001 0.00001 2.09969 A59 2.08736 -0.00002 0.00000 -0.00002 -0.00002 2.08734 A60 2.09477 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08864 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10876 -0.00002 0.00000 -0.00003 -0.00003 2.10874 A64 2.08064 -0.00000 0.00000 -0.00000 -0.00000 2.08064 A65 2.09376 0.00002 0.00000 0.00003 0.00003 2.09379 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A82 2.05063 -0.00000 0.00000 -0.00000 -0.00000 2.05063 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13964 0.00000 0.00000 0.00001 0.00001 3.13965 A85 3.14454 -0.00001 0.00000 -0.00001 -0.00001 3.14454 D1 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D2 3.13278 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D3 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D4 -3.10966 -0.00000 0.00000 -0.00000 -0.00000 -3.10966 D5 1.16497 0.00001 0.00000 0.00001 0.00001 1.16498 D6 -0.95059 0.00001 0.00000 0.00001 0.00001 -0.95058 D7 -3.04929 0.00001 0.00000 0.00001 0.00001 -3.04928 D8 0.01099 0.00000 0.00000 0.00000 0.00000 0.01099 D9 3.06139 -0.00000 0.00000 -0.00000 -0.00000 3.06139 D10 -0.01337 -0.00000 0.00000 -0.00000 -0.00000 -0.01337 D11 3.12861 0.00000 0.00000 0.00000 0.00000 3.12861 D12 -3.05262 0.00000 0.00000 0.00000 0.00000 -3.05262 D13 0.08936 0.00000 0.00000 0.00000 0.00000 0.08936 D14 -1.58740 0.00001 0.00000 0.00001 0.00001 -1.58738 D15 2.55707 0.00001 0.00000 0.00001 0.00001 2.55709 D16 0.50605 0.00001 0.00000 0.00001 0.00001 0.50607 D17 1.44232 0.00001 0.00000 0.00001 0.00001 1.44233 D18 -0.69640 0.00001 0.00000 0.00001 0.00001 -0.69639 D19 -2.74742 0.00001 0.00000 0.00001 0.00001 -2.74741 D20 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D21 3.12870 -0.00000 0.00000 -0.00000 -0.00000 3.12870 D22 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D23 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D24 0.00917 0.00000 0.00000 0.00000 0.00000 0.00917 D25 -3.13283 -0.00000 0.00000 -0.00000 -0.00000 -3.13283 D26 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00682 D27 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D28 0.01296 -0.00000 0.00000 -0.00000 -0.00000 0.01296 D29 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 D30 0.90350 0.00002 0.00000 0.00002 0.00002 0.90352 D31 3.02415 0.00001 0.00000 0.00001 0.00001 3.02417 D32 -1.14106 0.00001 0.00000 0.00002 0.00002 -1.14104 D33 3.03375 0.00001 0.00000 0.00002 0.00002 3.03376 D34 -1.12878 0.00001 0.00000 0.00001 0.00001 -1.12877 D35 0.98919 0.00001 0.00000 0.00002 0.00002 0.98920 D36 -1.15504 0.00001 0.00000 0.00002 0.00002 -1.15502 D37 0.96562 0.00001 0.00000 0.00001 0.00001 0.96563 D38 3.08359 0.00001 0.00000 0.00001 0.00001 3.08360 D39 -1.01852 -0.00000 0.00000 -0.00000 -0.00000 -1.01852 D40 1.10907 -0.00000 0.00000 -0.00000 -0.00000 1.10907 D41 -3.10803 -0.00000 0.00000 -0.00000 -0.00000 -3.10803 D42 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D43 -1.00757 -0.00000 0.00000 -0.00000 -0.00000 -1.00757 D44 1.05851 -0.00000 0.00000 -0.00000 -0.00000 1.05851 D45 1.04311 -0.00000 0.00000 -0.00000 -0.00000 1.04311 D46 -3.11248 -0.00000 0.00000 -0.00000 -0.00000 -3.11248 D47 -1.04640 -0.00000 0.00000 -0.00000 -0.00000 -1.04640 D48 -0.03475 0.00000 0.00000 0.00000 0.00000 -0.03475 D49 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D50 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 D51 -1.06395 0.00000 0.00000 0.00000 0.00000 -1.06395 D52 -2.13111 0.00000 0.00000 0.00000 0.00000 -2.13110 D53 1.04662 0.00000 0.00000 0.00000 0.00000 1.04662 D54 0.99815 -0.00001 0.00000 -0.00001 -0.00001 0.99814 D55 3.09709 -0.00001 0.00000 -0.00001 -0.00001 3.09708 D56 -1.08921 -0.00001 0.00000 -0.00001 -0.00001 -1.08922 D57 -1.13596 -0.00000 0.00000 -0.00000 -0.00000 -1.13596 D58 0.96297 -0.00000 0.00000 -0.00000 -0.00000 0.96297 D59 3.05986 -0.00000 0.00000 -0.00000 -0.00000 3.05986 D60 3.07483 -0.00000 0.00000 -0.00000 -0.00000 3.07482 D61 -1.10942 -0.00000 0.00000 -0.00001 -0.00001 -1.10943 D62 0.98746 -0.00000 0.00000 -0.00001 -0.00001 0.98746 D63 2.35479 0.00000 0.00000 0.00001 0.00001 2.35479 D64 -0.79608 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00898 D84 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D85 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D86 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D87 -3.11408 0.00000 0.00000 0.00000 0.00000 -3.11408 D88 0.01745 -0.00000 0.00000 -0.00000 -0.00000 0.01745 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D91 0.00961 -0.00000 0.00000 -0.00000 -0.00000 0.00961 D92 -3.12910 -0.00000 0.00000 -0.00000 -0.00000 -3.12910 D93 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D94 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D95 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D96 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D97 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D100 0.00426 0.00000 0.00000 0.00000 0.00000 0.00426 D101 -3.10840 -0.00000 0.00000 -0.00000 -0.00000 -3.10840 D102 0.02083 -0.00000 0.00000 -0.00000 -0.00000 0.02083 D103 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D106 3.10584 0.00000 0.00000 0.00000 0.00000 3.10584 D107 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D108 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D111 0.01288 -0.00000 0.00000 -0.00000 -0.00000 0.01288 D112 -3.12682 -0.00000 0.00000 -0.00000 -0.00000 -3.12682 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D116 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D122 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032642 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.382982D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012787 7.923691 6.659064 2 9 0 -2.049821 10.793197 2.835095 3 9 0 2.376235 9.527131 -0.065042 4 8 0 1.080592 8.396753 4.427951 5 7 0 1.116959 11.147743 5.105748 6 7 0 2.113612 10.853393 5.984407 7 7 0 2.783355 12.457399 4.518902 8 7 0 -0.512403 7.355102 6.481931 9 7 0 3.796813 4.317613 12.037890 10 6 0 3.082300 11.666942 5.590372 11 6 0 1.542836 12.096876 4.238670 12 6 0 -0.120054 10.396331 5.121825 13 6 0 -0.069667 9.166434 4.161929 14 6 0 -1.365172 8.293114 4.345996 15 6 0 -1.340623 7.064458 3.416878 16 6 0 -1.496200 7.844509 5.779414 17 6 0 -2.218465 7.247981 8.039383 18 6 0 -0.891726 7.016779 7.770366 19 6 0 3.000733 4.782915 11.311681 20 6 0 0.107121 6.452522 8.693341 21 6 0 -0.130943 6.385318 10.077022 22 6 0 0.810980 5.837835 10.936757 23 6 0 2.025754 5.348407 10.426868 24 6 0 2.278181 5.420558 9.047275 25 6 0 1.327728 5.966828 8.194464 26 6 0 0.044558 9.657242 2.719191 27 6 0 1.171776 9.351191 1.951002 28 6 0 1.279367 9.837666 0.653808 29 6 0 0.299508 10.633363 0.072495 30 6 0 -0.829944 10.947112 0.828001 31 6 0 -0.934392 10.457437 2.122031 32 1 0 4.036768 11.696678 6.097272 33 1 0 0.922707 12.480575 3.441005 34 1 0 0.968474 8.013509 5.317647 35 1 0 -2.229096 8.914438 4.097949 36 1 0 -2.764815 7.040707 8.947396 37 1 0 -1.052274 6.781862 10.490647 38 1 0 0.619863 5.793243 12.003413 39 1 0 3.216668 5.046366 8.652919 40 1 0 1.521109 6.016729 7.129509 41 1 0 1.961516 8.745748 2.374417 42 1 0 0.425559 10.994096 -0.941542 43 1 0 -1.628887 11.563325 0.431809 44 1 0 -0.947047 11.054035 4.849681 45 1 0 -0.260794 10.057465 6.148462 46 1 0 -0.443908 6.473048 3.611533 47 1 0 -2.221980 6.439223 3.582845 48 1 0 -1.329438 7.378124 2.370280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876895 0.000000 3 F 8.765055 5.440927 0.000000 4 O 4.685873 4.252013 4.810762 0.000000 5 N 5.464624 3.912808 5.563204 2.833493 0.000000 6 N 5.942919 5.220725 6.198692 3.086222 1.360882 7 N 7.663554 5.381855 5.455710 4.404148 2.199195 8 N 2.570329 5.242476 7.478288 2.800268 4.351187 9 N 9.397139 12.681000 13.252852 9.051432 10.093904 10 C 7.232159 5.890131 6.087777 4.006519 2.089735 11 C 6.635321 4.071460 5.081346 3.733686 1.354271 12 C 4.104261 3.018383 5.821560 2.433377 1.447439 13 C 4.054880 2.885803 4.896920 1.409351 2.494887 14 C 2.863808 3.000330 5.914236 2.449330 3.858382 15 C 3.747824 3.839912 5.657170 2.942713 5.056206 16 C 1.755019 4.203602 7.210038 2.961635 4.265417 17 C 1.729974 6.299334 9.591011 5.024529 5.910957 18 C 2.560543 6.321346 8.852969 4.118994 5.310356 19 C 8.226405 11.553531 12.342099 8.008277 9.086982 20 C 4.004554 7.603480 9.555699 4.787613 5.994640 21 C 4.728007 8.692353 10.909556 6.117654 6.996537 22 C 6.104969 9.918504 11.708993 6.998951 7.892364 23 C 6.798187 10.192697 11.298883 6.795054 7.922912 24 C 6.321675 9.283751 9.995393 5.624066 7.048739 25 C 5.002683 7.963950 9.055085 4.489124 6.035435 26 C 5.279693 2.385424 3.633951 2.362638 3.011196 27 C 6.458652 3.638638 2.355018 2.656039 3.630844 28 C 7.625549 4.093231 1.347701 4.044737 4.643538 29 C 7.854713 3.629993 2.357003 4.958075 5.125080 30 C 6.921501 2.353766 3.618488 4.807714 4.704233 31 C 5.596808 1.365787 4.075416 3.691049 3.686073 32 H 8.015440 6.964528 6.740803 4.734461 3.132050 33 H 6.827094 3.471353 4.809152 4.204353 2.141388 34 H 4.202132 4.795814 5.765950 0.975195 3.144897 35 H 2.855707 2.270831 6.238186 3.366144 4.147215 36 H 2.465282 7.207817 10.669430 6.086986 6.833314 37 H 4.452911 8.700195 11.433012 6.626709 7.263858 38 H 6.804191 10.778905 12.754386 8.023600 8.746173 39 H 7.145669 9.726718 9.838010 5.799851 7.363288 40 H 4.941057 7.349026 8.050822 3.627256 5.530484 41 H 6.616470 4.527150 2.594901 2.261598 3.734037 42 H 8.889254 4.520050 2.593334 6.000560 6.088626 43 H 7.344442 2.558528 4.520393 5.773872 5.436735 44 H 4.164157 2.311429 6.126185 3.369024 2.081940 45 H 3.519541 3.836706 6.770732 2.741794 2.043077 46 H 4.241575 4.673916 5.549579 2.586750 5.149928 47 H 3.506016 4.421070 6.632182 3.931044 5.969750 48 H 4.639502 3.521040 4.927579 3.328642 5.260958 6 7 8 9 10 6 N 0.000000 7 N 2.273564 0.000000 8 N 4.402445 6.383489 0.000000 9 N 9.066104 11.127371 7.659267 0.000000 10 C 1.324946 1.364638 5.684077 9.802737 0.000000 11 C 2.218025 1.321890 5.633884 11.243895 2.093297 12 C 2.437667 3.611274 3.354534 10.006229 3.476933 13 C 3.306654 4.370082 2.976465 10.024544 4.269412 14 C 4.619671 5.880599 2.483807 10.080473 5.719370 15 C 5.734107 6.877897 3.188255 10.404819 6.743084 16 C 4.703844 6.417338 1.304187 8.923200 5.967360 17 C 5.999068 8.034302 2.312527 7.794787 7.322771 18 C 5.190503 7.326567 1.385069 6.890549 6.493787 19 C 8.125117 10.251185 6.502673 1.173725 8.951528 20 C 5.543645 7.787600 2.467549 5.418272 6.757979 21 C 6.461519 8.732468 3.743084 4.852595 7.638751 22 C 7.167876 9.428560 4.888652 3.526864 8.229290 23 C 7.074465 9.274470 5.102117 2.606641 8.026946 24 C 6.238905 8.383227 4.255680 3.530794 7.184295 25 C 5.420377 7.599745 2.871612 4.856770 6.507774 26 C 4.046406 4.310551 4.446151 11.376696 4.637937 27 C 4.405908 4.340487 5.229737 11.574673 4.717819 28 C 5.490260 4.905500 6.583356 12.899839 5.564753 29 C 6.187899 5.409911 7.244795 13.974638 6.265715 30 C 5.938167 5.381417 6.705989 13.820953 6.205158 31 C 4.936097 4.854532 5.367614 12.585944 5.442987 32 H 2.102950 2.154297 6.300175 9.476239 1.081130 33 H 3.245746 2.150444 6.130027 12.198396 3.153668 34 H 3.133824 4.866204 1.995508 8.174400 4.229682 35 H 5.116384 6.152595 3.325948 10.976568 6.165592 36 H 6.864032 8.929406 3.354210 7.747345 8.176822 37 H 6.848825 9.087657 4.085324 5.655098 8.060484 38 H 8.004051 10.252295 5.848777 3.503096 9.038308 39 H 6.485311 8.497133 4.893815 3.510794 7.295839 40 H 5.005561 7.063339 2.519082 5.670805 6.060624 41 H 4.182981 4.364699 4.992578 10.787002 4.486859 42 H 7.130084 6.125105 8.320457 14.980202 7.083565 43 H 6.733621 6.080425 7.453834 14.718685 6.986901 44 H 3.270397 3.999342 4.066356 10.934072 4.142453 45 H 2.509626 4.204996 2.734460 9.170357 3.752087 46 H 5.599898 6.859373 3.003647 9.676420 6.582285 47 H 6.637000 7.883402 3.488007 10.593153 7.713274 48 H 6.082270 6.879729 4.192105 11.362564 6.944522 11 12 13 14 15 11 C 0.000000 12 C 2.537129 0.000000 13 C 3.345676 1.560957 0.000000 14 C 4.789221 2.564323 1.573182 0.000000 15 C 5.857894 3.936752 2.566853 1.540603 0.000000 16 C 5.449060 2.972877 2.529573 1.507681 2.492842 17 C 7.218351 4.777821 4.830366 3.932114 4.708697 18 C 6.648862 4.362525 4.279908 3.685037 4.376830 19 C 10.278471 8.919869 8.930931 8.938870 9.294123 20 C 7.332402 5.325502 5.284910 4.945184 5.505587 21 C 8.337254 6.375133 6.536565 6.165036 6.803093 22 C 9.196498 7.447157 7.599566 7.362212 7.917233 23 C 9.168907 7.630827 7.630044 7.559543 7.963497 24 C 8.260547 6.776356 6.588670 6.605121 6.891990 25 C 7.298772 5.581907 5.333997 5.241567 5.581238 26 C 3.241215 2.519128 1.528213 2.548466 3.021262 27 C 3.593034 3.579842 2.542345 3.645769 3.700013 28 C 4.245548 4.715259 3.818031 4.797028 4.710583 29 C 4.587455 5.072273 4.360234 5.148857 5.158683 30 C 4.310998 4.386824 3.855375 4.439196 4.694474 31 C 3.647544 3.108962 2.564298 3.133031 3.654308 32 H 3.135962 4.463359 5.197162 6.620587 7.586720 33 H 1.080766 2.873426 3.533846 4.856771 5.870057 34 H 4.262390 2.626991 1.934594 2.543264 3.137762 35 H 4.937123 2.773515 2.175024 1.092673 2.162329 36 H 8.142040 5.734977 5.889247 4.969950 5.710999 37 H 8.606462 6.538935 6.834060 6.335498 7.085281 38 H 10.043849 8.312168 8.564037 8.296129 8.898767 39 H 8.485105 7.226650 6.924157 7.077021 7.228951 40 H 6.732430 5.089708 4.610612 4.610911 4.803215 41 H 3.857563 3.821729 2.738226 3.893437 3.849362 42 H 5.412858 6.117143 5.443438 6.201619 6.128400 43 H 4.983642 5.063072 4.700006 5.107317 5.406806 44 H 2.767738 1.091124 2.192222 2.837466 4.257294 45 H 3.325596 1.090239 2.185584 2.753447 4.193527 46 H 5.997324 4.216398 2.774404 2.168134 1.091675 47 H 6.827371 4.737643 3.522140 2.180237 1.093276 48 H 5.831592 4.259482 2.827558 2.177599 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446420 0.000000 18 C 2.239289 1.373339 0.000000 19 C 7.758978 6.635097 5.716843 0.000000 20 C 3.605446 2.543378 1.472402 4.244558 0.000000 21 C 4.739472 3.042024 2.509620 3.728199 1.405619 22 C 5.995665 4.422763 3.783536 2.459358 2.430261 23 C 6.342989 5.227033 4.283942 1.432919 2.811643 24 C 5.549811 4.957333 3.771834 2.460935 2.429757 25 C 4.163258 3.773710 2.491633 3.730635 1.405225 26 C 3.876197 6.263406 5.776075 10.311591 6.779722 27 C 4.903563 7.279122 6.600949 10.575280 7.415856 28 C 6.160218 8.572515 7.957164 11.920732 8.801560 29 C 6.600848 9.015114 8.588128 12.955448 9.583081 30 C 5.881032 8.222869 7.977955 12.750645 9.107305 31 C 4.529842 6.853065 6.613897 11.495002 7.765708 32 H 6.749368 7.917742 6.999340 8.721441 7.048608 33 H 5.728208 7.641471 7.203374 11.203557 8.036768 34 H 2.513246 4.260336 3.235684 7.106002 3.817581 35 H 2.123490 4.279263 4.344688 9.821329 5.712843 36 H 3.505936 1.079791 2.212336 6.627896 2.942537 37 H 4.849949 2.754264 2.735122 4.593120 2.164018 38 H 6.886477 5.087819 4.658393 2.677274 3.413813 39 H 6.188519 5.896119 4.641157 2.680494 3.412945 40 H 3.777260 4.040825 2.689345 4.604578 2.152870 41 H 4.935791 7.197735 6.344021 9.831516 6.973269 42 H 7.667093 10.083712 9.667039 13.976830 10.656373 43 H 6.514912 8.766126 8.664232 13.630075 9.868483 44 H 3.386300 5.126084 4.983261 9.832057 6.087603 45 H 2.561171 3.911682 3.503487 8.069527 4.428023 46 H 2.772712 4.832745 4.218066 8.603161 5.111637 47 H 2.706752 4.529330 4.431533 9.473911 5.616233 48 H 3.444927 5.739864 5.429834 10.268113 6.549927 21 22 23 24 25 21 C 0.000000 22 C 1.387840 0.000000 23 C 2.418455 1.405420 0.000000 24 C 2.791956 2.428362 1.404351 0.000000 25 C 2.418032 2.793535 2.419362 1.388906 0.000000 26 C 8.054438 9.094156 9.049834 7.936197 6.726388 27 C 8.747897 9.654929 9.412326 8.187253 7.103454 28 C 10.134330 11.043418 10.780689 9.537230 8.476274 29 C 10.877579 11.886584 11.752605 10.565754 9.423384 30 C 10.336487 11.444837 11.473393 10.380737 9.150057 31 C 8.972712 10.103783 10.189945 9.146025 7.883984 32 H 7.837013 8.255444 7.942929 7.154357 6.675949 33 H 9.071883 10.016226 10.044243 9.116546 8.073928 34 H 5.148920 6.027667 5.858733 4.727458 3.548809 35 H 6.822610 8.091776 8.418761 7.551064 6.174207 36 H 2.939876 4.265063 5.291717 5.297798 4.297561 37 H 1.084981 2.135864 3.396045 3.876648 3.406046 38 H 2.150638 1.084559 2.158681 3.409935 3.878053 39 H 3.876515 3.410231 2.157869 1.084571 2.150704 40 H 3.398966 3.877038 3.402043 2.146253 1.083520 41 H 8.323470 9.115556 8.740024 7.462185 6.480512 42 H 11.956559 12.954906 12.793560 11.587623 10.466802 43 H 11.049241 12.210165 12.324075 11.279407 10.016045 44 H 7.056064 8.206819 8.514502 7.730326 6.499373 45 H 5.379137 6.471611 6.760791 6.029131 4.841780 46 H 6.473654 7.459032 7.335724 6.169668 4.939455 47 H 6.822733 7.977502 8.128578 7.151862 5.838717 48 H 7.862311 8.963170 8.960228 7.837681 6.555410 26 27 28 29 30 26 C 0.000000 27 C 1.398000 0.000000 28 C 2.413113 1.389584 0.000000 29 C 2.832456 2.435898 1.389669 0.000000 30 C 2.450534 2.795527 2.389645 1.394593 0.000000 31 C 1.398304 2.385157 2.727732 2.398761 1.387518 32 H 5.613242 5.558871 6.378910 7.169079 7.211932 33 H 3.043579 3.474937 3.857543 3.891969 3.500154 34 H 3.210522 3.628364 5.017529 5.901081 5.656611 35 H 2.760839 4.045499 5.002376 5.054979 4.096578 36 H 7.316377 8.353719 9.641680 10.052915 9.215655 37 H 8.358611 9.190941 10.561150 11.189248 10.524517 38 H 10.072648 10.677761 12.066724 12.879292 12.391696 39 H 8.156690 8.223674 9.523417 10.646503 10.602982 40 H 5.906306 6.169086 7.522812 8.520978 8.339372 41 H 2.150446 1.081449 2.148978 3.409428 3.876809 42 H 3.915777 3.409221 2.147431 1.083647 2.170202 43 H 3.415507 3.878814 3.388971 2.170863 1.083973 44 H 2.733734 3.973843 4.903246 4.955035 4.024805 45 H 3.466023 4.491075 5.710659 6.128863 5.424270 46 H 3.342747 3.694795 4.799840 5.512320 5.283400 47 H 4.029732 4.760258 5.691055 6.022563 5.463332 48 H 2.684023 3.213232 3.975108 4.304632 3.919923 31 32 33 34 35 31 C 0.000000 32 H 6.484651 0.000000 33 H 3.046571 4.167449 0.000000 34 H 4.450353 4.856746 4.845467 0.000000 35 H 2.821587 7.141373 4.804452 3.538896 0.000000 36 H 7.849210 8.721399 8.573816 5.297062 5.226375 37 H 9.140978 8.327995 9.277571 5.688613 6.841007 38 H 11.036852 9.022653 10.868622 7.053409 8.964083 39 H 9.442642 7.171509 9.364495 4.998236 8.084929 40 H 7.129110 6.297291 7.466221 2.752341 5.625932 41 H 3.373405 5.184044 4.020655 3.191380 4.534341 42 H 3.394547 7.942252 4.654406 6.953855 6.063715 43 H 2.135922 8.013420 4.050585 6.574107 4.562613 44 H 2.792161 5.177633 2.741417 3.623949 2.605115 45 H 4.101933 4.599857 3.821316 2.525690 3.063547 46 H 4.281886 7.317217 6.163367 2.697900 3.063312 47 H 4.465188 8.551907 6.812276 3.958145 2.528255 48 H 3.114459 7.831765 5.679226 3.790921 2.480824 36 37 38 39 40 36 H 0.000000 37 H 2.319789 0.000000 38 H 4.727732 2.462087 0.000000 39 H 6.312072 4.961155 4.304303 0.000000 40 H 4.766801 4.301742 4.961564 2.477358 0.000000 41 H 8.273417 8.877667 10.160457 7.394622 5.500219 42 H 11.117503 12.272810 13.952006 11.628391 9.545485 43 H 9.708740 11.152358 13.124509 11.555813 9.249129 44 H 6.016839 7.076936 9.017040 8.239735 6.055069 45 H 4.817155 5.496416 7.296547 6.593646 4.523846 46 H 5.846390 6.912864 8.486306 6.391465 4.055327 47 H 5.425390 7.014510 8.910630 7.564695 5.173785 48 H 6.740372 8.146945 9.955344 8.097885 5.712204 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.462607 5.951967 4.499097 0.000000 45 H 4.571945 7.184463 6.067900 1.775084 0.000000 46 H 3.532942 6.475055 6.117658 4.771960 4.395177 47 H 4.927676 6.944524 6.044602 4.952456 4.849775 48 H 3.563816 5.208016 4.622040 4.450390 4.753475 46 47 48 46 H 0.000000 47 H 1.778626 0.000000 48 H 1.773142 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319376 0.0727015 0.0650442 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9718797980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9132483380 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000518 -0.000242 0.000369 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157207 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000519 -0.000010212 0.000010373 2 9 -0.000000830 -0.000000408 0.000001897 3 9 -0.000002155 0.000001103 0.000002438 4 8 -0.000003559 -0.000001410 0.000019829 5 7 -0.000008831 0.000008655 -0.000006063 6 7 0.000005340 -0.000009727 -0.000006656 7 7 -0.000003382 -0.000001563 -0.000000326 8 7 0.000000867 -0.000011571 -0.000004711 9 7 -0.015868059 0.009272976 -0.014472598 10 6 0.000000514 -0.000000277 0.000001128 11 6 -0.000003070 0.000009004 0.000003651 12 6 0.000001633 0.000002209 -0.000003189 13 6 0.000005712 -0.000006457 0.000002287 14 6 -0.000007596 0.000003496 -0.000008382 15 6 -0.000002641 -0.000001617 -0.000000357 16 6 0.000009530 0.000001664 0.000001763 17 6 -0.000012334 0.000010840 0.000004514 18 6 0.000021320 -0.000008120 0.000002674 19 6 0.015522775 -0.009071440 0.014159541 20 6 -0.000044156 0.000025408 -0.000040593 21 6 0.000029969 -0.000036541 0.000072496 22 6 -0.000235880 0.000097956 0.000091323 23 6 0.000446524 -0.000261542 0.000410342 24 6 0.000043264 0.000016918 -0.000268703 25 6 0.000075936 -0.000022923 0.000025658 26 6 0.000013481 0.000002614 0.000000881 27 6 -0.000000986 -0.000003951 -0.000000674 28 6 0.000003495 -0.000000319 -0.000001570 29 6 0.000000074 0.000000840 0.000000520 30 6 -0.000000085 -0.000001342 -0.000000701 31 6 0.000001278 -0.000000271 -0.000000818 32 1 -0.000000753 0.000000684 0.000000666 33 1 -0.000000953 0.000001676 0.000001182 34 1 -0.000000888 -0.000003300 -0.000008993 35 1 0.000004341 0.000005613 -0.000002059 36 1 -0.000001340 0.000003352 0.000002090 37 1 0.000004275 -0.000006369 0.000006050 38 1 0.000004026 -0.000000765 -0.000010453 39 1 -0.000008639 0.000003347 0.000006603 40 1 0.000006466 -0.000004021 0.000003298 41 1 0.000001077 0.000001155 -0.000000045 42 1 0.000000129 -0.000000478 -0.000000038 43 1 0.000000378 -0.000000045 -0.000000073 44 1 -0.000009854 -0.000011339 0.000001177 45 1 0.000012570 0.000007121 0.000004608 46 1 0.000003344 0.000002907 -0.000004262 47 1 0.000003304 -0.000003909 0.000002953 48 1 -0.000005110 0.000000378 0.000001323 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868059 RMS 0.002727924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393073 RMS 0.001451266 Search for a local minimum. Step number 235 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311987 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31651 0.00001 0.00000 0.00002 0.00002 3.31653 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58096 0.00000 0.00000 0.00000 0.00000 2.58097 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55920 0.00000 0.00000 0.00000 0.00000 2.55920 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57879 0.00000 0.00000 0.00000 0.00000 2.57880 R12 2.49801 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84910 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78244 -0.00003 0.00000 -0.00007 -0.00007 2.78237 R32 2.70782 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65623 0.00007 0.00000 0.00015 0.00015 2.65638 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86815 0.00000 0.00000 0.00001 0.00001 1.86816 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A5 2.26490 0.00000 0.00000 0.00000 0.00000 2.26490 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96726 -0.00001 0.00000 -0.00001 -0.00001 1.96724 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01420 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95478 0.00000 0.00000 0.00000 0.00000 1.95478 A16 1.90927 0.00000 0.00000 0.00000 0.00000 1.90927 A17 1.85682 -0.00000 0.00000 -0.00000 -0.00000 1.85682 A18 1.92413 -0.00000 0.00000 -0.00000 -0.00000 1.92413 A19 1.91594 0.00000 0.00000 0.00000 0.00000 1.91594 A20 1.90115 0.00000 0.00000 0.00000 0.00000 1.90115 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A23 1.86773 0.00000 0.00000 0.00000 0.00000 1.86773 A24 1.91650 -0.00000 0.00000 -0.00000 -0.00000 1.91650 A25 1.90700 0.00000 0.00000 0.00000 0.00000 1.90701 A26 1.92868 -0.00000 0.00000 -0.00001 -0.00001 1.92868 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92622 0.00000 0.00000 0.00001 0.00001 1.92622 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91502 -0.00000 0.00000 -0.00001 -0.00001 1.91502 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16305 A42 1.93161 -0.00001 0.00000 -0.00002 -0.00002 1.93159 A43 2.11018 0.00000 0.00000 0.00001 0.00001 2.11019 A44 2.24109 0.00000 0.00000 0.00001 0.00001 2.24110 A45 1.98851 0.00001 0.00000 0.00002 0.00002 1.98853 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21066 -0.00001 0.00000 -0.00001 -0.00001 2.21065 A48 2.11823 -0.00002 0.00000 -0.00004 -0.00004 2.11818 A49 2.09343 -0.00002 0.00000 -0.00005 -0.00005 2.09339 A50 2.07153 0.00004 0.00000 0.00009 0.00009 2.07162 A51 2.11031 0.00001 0.00000 0.00003 0.00003 2.11034 A52 2.09627 0.00000 0.00000 0.00000 0.00000 2.09628 A53 2.07641 -0.00002 0.00000 -0.00003 -0.00003 2.07638 A54 2.09354 -0.00004 0.00000 -0.00009 -0.00009 2.09346 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09969 -0.00000 0.00000 -0.00001 -0.00001 2.09968 A59 2.08734 0.00001 0.00000 0.00002 0.00002 2.08736 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09477 A61 2.08864 0.00002 0.00000 0.00004 0.00004 2.08867 A62 2.09970 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10874 0.00001 0.00000 0.00003 0.00003 2.10876 A64 2.08064 0.00000 0.00000 0.00000 0.00000 2.08064 A65 2.09379 -0.00001 0.00000 -0.00003 -0.00003 2.09376 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13487 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A70 2.09005 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14454 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00042 D2 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D3 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D4 -3.10966 -0.00000 0.00000 -0.00001 -0.00001 -3.10967 D5 1.16498 0.00000 0.00000 0.00001 0.00001 1.16499 D6 -0.95058 0.00000 0.00000 0.00001 0.00001 -0.95057 D7 -3.04928 0.00001 0.00000 0.00001 0.00001 -3.04927 D8 0.01099 0.00000 0.00000 0.00000 0.00000 0.01099 D9 3.06139 -0.00000 0.00000 -0.00000 -0.00000 3.06139 D10 -0.01337 -0.00000 0.00000 -0.00000 -0.00000 -0.01337 D11 3.12861 0.00000 0.00000 0.00000 0.00000 3.12861 D12 -3.05262 0.00000 0.00000 0.00000 0.00000 -3.05262 D13 0.08936 0.00000 0.00000 0.00000 0.00000 0.08937 D14 -1.58738 0.00001 0.00000 0.00002 0.00002 -1.58736 D15 2.55709 0.00001 0.00000 0.00002 0.00002 2.55711 D16 0.50607 0.00001 0.00000 0.00002 0.00002 0.50609 D17 1.44233 0.00001 0.00000 0.00002 0.00002 1.44234 D18 -0.69639 0.00001 0.00000 0.00002 0.00002 -0.69637 D19 -2.74741 0.00001 0.00000 0.00002 0.00002 -2.74739 D20 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D21 3.12870 -0.00000 0.00000 -0.00000 -0.00000 3.12869 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D24 0.00917 0.00000 0.00000 0.00000 0.00000 0.00917 D25 -3.13283 -0.00000 0.00000 -0.00000 -0.00000 -3.13284 D26 -0.00682 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D27 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D28 0.01296 0.00000 0.00000 0.00000 0.00000 0.01296 D29 -3.13907 -0.00000 0.00000 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-1.04640 D48 -0.03475 0.00000 0.00000 0.00000 0.00000 -0.03475 D49 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D50 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 D51 -1.06395 0.00000 0.00000 0.00000 0.00000 -1.06395 D52 -2.13110 0.00000 0.00000 0.00000 0.00000 -2.13110 D53 1.04662 -0.00000 0.00000 -0.00000 -0.00000 1.04662 D54 0.99814 -0.00000 0.00000 -0.00000 -0.00000 0.99814 D55 3.09708 -0.00000 0.00000 -0.00000 -0.00000 3.09708 D56 -1.08922 -0.00000 0.00000 -0.00000 -0.00000 -1.08923 D57 -1.13596 -0.00001 0.00000 -0.00001 -0.00001 -1.13598 D58 0.96297 -0.00001 0.00000 -0.00001 -0.00001 0.96296 D59 3.05986 -0.00001 0.00000 -0.00001 -0.00001 3.05984 D60 3.07482 -0.00000 0.00000 -0.00001 -0.00001 3.07482 D61 -1.10943 -0.00000 0.00000 -0.00001 -0.00001 -1.10943 D62 0.98746 -0.00000 0.00000 -0.00001 -0.00001 0.98745 D63 2.35479 0.00000 0.00000 0.00001 0.00001 2.35480 D64 -0.79608 0.00000 0.00000 0.00000 0.00000 -0.79608 D65 -1.78727 0.00000 0.00000 0.00001 0.00001 -1.78726 D66 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-0.00000 -3.13897 D85 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D86 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D87 -3.11408 -0.00000 0.00000 -0.00000 -0.00000 -3.11408 D88 0.01745 -0.00000 0.00000 -0.00000 -0.00000 0.01745 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D91 0.00961 0.00000 0.00000 0.00000 0.00000 0.00961 D92 -3.12910 -0.00000 0.00000 -0.00000 -0.00000 -3.12910 D93 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D94 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D95 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D96 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D97 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13945 -0.00000 0.00000 -0.00000 -0.00000 3.13945 D100 0.00426 0.00000 0.00000 0.00000 0.00000 0.00426 D101 -3.10840 -0.00000 0.00000 -0.00000 -0.00000 -3.10840 D102 0.02083 -0.00000 0.00000 -0.00000 -0.00000 0.02083 D103 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02599 D106 3.10584 0.00000 0.00000 0.00000 0.00000 3.10584 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D111 0.01288 0.00000 0.00000 0.00000 0.00000 0.01288 D112 -3.12682 -0.00000 0.00000 -0.00000 -0.00000 -3.12682 D113 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D116 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D122 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D123 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032670 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.634212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012241 7.923246 6.659683 2 9 0 -2.049729 10.792820 2.835696 3 9 0 2.376133 9.527041 -0.064858 4 8 0 1.080970 8.396579 4.428258 5 7 0 1.117207 11.147585 5.106038 6 7 0 2.113979 10.853289 5.984582 7 7 0 2.783438 12.457373 4.519033 8 7 0 -0.511829 7.354806 6.482372 9 7 0 3.779525 4.328229 12.021289 10 6 0 3.082563 11.666916 5.590455 11 6 0 1.542918 12.096767 4.238929 12 6 0 -0.119743 10.396079 5.122238 13 6 0 -0.069360 9.166187 4.162335 14 6 0 -1.364802 8.292788 4.346505 15 6 0 -1.340256 7.064136 3.417381 16 6 0 -1.495696 7.844162 5.779930 17 6 0 -2.217809 7.247576 8.039939 18 6 0 -0.891066 7.016454 7.770823 19 6 0 3.001328 4.783011 11.311498 20 6 0 0.107846 6.452257 8.693709 21 6 0 -0.130212 6.385012 10.077467 22 6 0 0.811680 5.837624 10.937168 23 6 0 2.026654 5.348231 10.427106 24 6 0 2.279059 5.420451 9.047282 25 6 0 1.328510 5.966663 8.194666 26 6 0 0.044709 9.657002 2.719587 27 6 0 1.171876 9.351022 1.951295 28 6 0 1.279315 9.837505 0.654092 29 6 0 0.299350 10.633140 0.072872 30 6 0 -0.830051 10.946817 0.828483 31 6 0 -0.934346 10.457135 2.122522 32 1 0 4.037085 11.696714 6.097250 33 1 0 0.922673 12.480437 3.441341 34 1 0 0.968955 8.013320 5.317952 35 1 0 -2.228780 8.914066 4.098531 36 1 0 -2.764091 7.040265 8.947987 37 1 0 -1.051563 6.781480 10.491110 38 1 0 0.620598 5.792994 12.003815 39 1 0 3.217536 5.046355 8.652844 40 1 0 1.521790 6.016633 7.129699 41 1 0 1.961694 8.745628 2.374635 42 1 0 0.425283 10.993882 -0.941177 43 1 0 -1.629070 11.562980 0.432367 44 1 0 -0.946815 11.053719 4.850180 45 1 0 -0.260351 10.057201 6.148890 46 1 0 -0.443487 6.472781 3.611955 47 1 0 -2.221560 6.438844 3.583418 48 1 0 -1.329179 7.377810 2.370785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876859 0.000000 3 F 8.765055 5.440925 0.000000 4 O 4.685902 4.252000 4.810767 0.000000 5 N 5.464661 3.912773 5.563203 2.833503 0.000000 6 N 5.942983 5.220690 6.198661 3.086208 1.360884 7 N 7.663588 5.381809 5.455713 4.404167 2.199192 8 N 2.570335 5.242454 7.478312 2.800301 4.351233 9 N 9.370115 12.654890 13.231482 9.027058 10.070365 10 C 7.232216 5.890090 6.087749 4.006518 2.089734 11 C 6.635345 4.071419 5.081371 3.733716 1.354272 12 C 4.104289 3.018365 5.821563 2.433377 1.447435 13 C 4.054898 2.885787 4.896919 1.409352 2.494886 14 C 2.863810 3.000305 5.914228 2.449338 3.858384 15 C 3.747816 3.839895 5.657158 2.942723 5.056209 16 C 1.755030 4.203576 7.210040 2.961653 4.265443 17 C 1.729960 6.299298 9.591038 5.024579 5.911023 18 C 2.560525 6.321307 8.852996 4.119031 5.310413 19 C 8.225781 11.552930 12.341725 8.007786 9.086554 20 C 4.004500 7.603416 9.555728 4.787634 5.994690 21 C 4.727949 8.692328 10.909669 6.117755 6.996662 22 C 6.104840 9.918441 11.709137 6.999048 7.892472 23 C 6.798135 10.192642 11.298934 6.795066 7.922965 24 C 6.321587 9.283563 9.995229 5.623890 7.048643 25 C 5.002651 7.963846 9.055029 4.489053 6.035415 26 C 5.279697 2.385421 3.633946 2.362638 3.011185 27 C 6.458661 3.638638 2.355014 2.656045 3.630845 28 C 7.625547 4.093233 1.347697 4.044742 4.643534 29 C 7.854696 3.629996 2.357000 4.958077 5.125066 30 C 6.921476 2.353770 3.618485 4.807712 4.704210 31 C 5.596791 1.365789 4.075411 3.691045 3.686049 32 H 8.015509 6.964486 6.740759 4.734453 3.132049 33 H 6.827098 3.471315 4.809213 4.204398 2.141391 34 H 4.202175 4.795796 5.765947 0.975187 3.144917 35 H 2.855702 2.270799 6.238170 3.366149 4.147205 36 H 2.465273 7.207780 10.669458 6.087039 6.833384 37 H 4.452833 8.700146 11.433095 6.626795 7.263983 38 H 6.804060 10.778836 12.754524 8.023694 8.746291 39 H 7.145580 9.726518 9.837827 5.799658 7.363167 40 H 4.941005 7.348889 8.050747 3.627154 5.530422 41 H 6.616493 4.527150 2.594897 2.261610 3.734049 42 H 8.889233 4.520053 2.593333 6.000562 6.088612 43 H 7.344406 2.558534 4.520391 5.773869 5.436708 44 H 4.164151 2.311414 6.126200 3.369024 2.081937 45 H 3.519598 3.836699 6.770730 2.741785 2.043072 46 H 4.241578 4.673898 5.549569 2.586758 5.149936 47 H 3.506000 4.421054 6.632168 3.931054 5.969756 48 H 4.639487 3.521026 4.927564 3.328649 5.260952 6 7 8 9 10 6 N 0.000000 7 N 2.273564 0.000000 8 N 4.402505 6.383547 0.000000 9 N 9.043908 11.106709 7.632528 0.000000 10 C 1.324945 1.364640 5.684142 9.782520 0.000000 11 C 2.218029 1.321887 5.633934 11.221306 2.093299 12 C 2.437662 3.611267 3.354555 9.980982 3.476927 13 C 3.306640 4.370079 2.976483 9.999146 4.269402 14 C 4.619673 5.880597 2.483808 10.054060 5.719371 15 C 5.734104 6.877900 3.188252 10.379045 6.743083 16 C 4.703880 6.417364 1.304181 8.896308 5.967395 17 C 5.999171 8.034379 2.312549 7.767995 7.322874 18 C 5.190593 7.326644 1.385067 6.863486 6.493884 19 C 8.124758 10.250897 6.502066 1.147266 8.951262 20 C 5.543737 7.787691 2.467510 5.391243 6.758092 21 C 6.461703 8.732646 3.743106 4.826473 7.638960 22 C 7.168053 9.428752 4.888632 3.501670 8.229514 23 C 7.074554 9.274586 5.102075 2.579608 8.027074 24 C 6.238838 8.383179 4.255531 3.505576 7.184260 25 C 5.420382 7.599764 2.871540 4.830629 6.507803 26 C 4.046378 4.310536 4.446166 11.351930 4.637909 27 C 4.405880 4.340487 5.229761 11.551323 4.717794 28 C 5.490229 4.905493 6.583376 12.876969 5.564722 29 C 6.187865 5.409887 7.244804 13.950921 6.265676 30 C 5.938133 5.381380 6.705988 13.796115 6.205117 31 C 4.936065 4.854497 5.367612 12.560639 5.442949 32 H 2.102949 2.154298 6.300246 9.458072 1.081130 33 H 3.245751 2.150443 6.130070 12.175205 3.153670 34 H 3.133832 4.866233 1.995554 8.149474 4.229700 35 H 5.116379 6.152575 3.325945 10.949873 6.165581 36 H 6.864145 8.929489 3.354233 7.721349 8.176936 37 H 6.849020 9.087832 4.085339 5.630213 8.060701 38 H 8.004245 10.252501 5.848759 3.482049 9.038552 39 H 6.485209 8.497059 4.893675 3.489693 7.295771 40 H 5.005519 7.063318 2.518997 5.645859 6.060609 41 H 4.182959 4.364718 4.992615 10.764565 4.486845 42 H 7.130050 6.125080 8.320465 14.956851 7.083526 43 H 6.733586 6.080380 7.453826 14.693456 6.986857 44 H 3.270398 3.999336 4.066352 10.908497 4.142451 45 H 2.509621 4.204986 2.734482 9.144768 3.752080 46 H 5.599897 6.859386 3.003653 9.651416 6.582290 47 H 6.637004 7.883405 3.487994 10.567184 7.713278 48 H 6.082255 6.879720 4.192104 11.337152 6.944507 11 12 13 14 15 11 C 0.000000 12 C 2.537127 0.000000 13 C 3.345684 1.560957 0.000000 14 C 4.789223 2.564326 1.573186 0.000000 15 C 5.857902 3.936755 2.566857 1.540604 0.000000 16 C 5.449083 2.972892 2.529585 1.507682 2.492837 17 C 7.218407 4.777859 4.830395 3.932117 4.708693 18 C 6.648920 4.362546 4.279923 3.685025 4.376814 19 C 10.278094 8.919336 8.930392 8.938275 9.293545 20 C 7.332462 5.325499 5.284901 4.945142 5.505546 21 C 8.337388 6.375191 6.536622 6.165042 6.803100 22 C 9.196629 7.447179 7.599601 7.362183 7.917219 23 C 9.168984 7.630820 7.630035 7.559504 7.963458 24 C 8.260469 6.776215 6.588499 6.604948 6.891802 25 C 7.298767 5.581844 5.333919 5.241482 5.581148 26 C 3.241216 2.519129 1.528212 2.548462 3.021258 27 C 3.593057 3.579848 2.542347 3.645768 3.700009 28 C 4.245563 4.715262 3.818031 4.797021 4.710573 29 C 4.587450 5.072272 4.360230 5.148844 5.158667 30 C 4.310975 4.386820 3.855368 4.439179 4.694456 31 C 3.647521 3.108956 2.564290 3.133016 3.654294 32 H 3.135964 4.463353 5.197149 6.620589 7.586717 33 H 1.080766 2.873429 3.533866 4.856775 5.870072 34 H 4.262424 2.626996 1.934593 2.543271 3.137766 35 H 4.937105 2.773513 2.175024 1.092673 2.162332 36 H 8.142099 5.735017 5.889278 4.969956 5.710997 37 H 8.606589 6.538991 6.834102 6.335482 7.085258 38 H 10.043987 8.312195 8.564069 8.296094 8.898741 39 H 8.485004 7.226490 6.923971 7.076842 7.228760 40 H 6.732386 5.089605 4.610499 4.610798 4.803111 41 H 3.857603 3.821740 2.738234 3.893445 3.849365 42 H 5.412852 6.117143 5.443434 6.201604 6.128382 43 H 4.983609 5.063065 4.699997 5.107296 5.406785 44 H 2.767733 1.091125 2.192221 2.837453 4.257286 45 H 3.325591 1.090239 2.185585 2.753462 4.193540 46 H 5.997343 4.216401 2.774406 2.168135 1.091675 47 H 6.827377 4.737649 3.522146 2.180240 1.093277 48 H 5.831591 4.259481 2.827558 2.177595 1.092647 16 17 18 19 20 16 C 0.000000 17 C 2.446427 0.000000 18 C 2.239271 1.373349 0.000000 19 C 7.758358 6.634498 5.716238 0.000000 20 C 3.605393 2.543348 1.472367 4.243988 0.000000 21 C 4.739461 3.041972 2.509626 3.727705 1.405695 22 C 5.995605 4.422635 3.783480 2.459043 2.430280 23 C 6.342938 5.227001 4.283912 1.432345 2.811647 24 C 5.549661 4.957312 3.771772 2.460626 2.429774 25 C 4.163183 3.773732 2.491631 3.730146 1.405299 26 C 3.876201 6.263423 5.776084 10.311077 6.779713 27 C 4.903572 7.279151 6.600974 10.574830 7.415872 28 C 6.160220 8.572534 7.957182 11.920300 8.801573 29 C 6.600841 9.015115 8.588129 12.954977 9.583074 30 C 5.881019 8.222856 7.977942 12.750121 9.107278 31 C 4.529831 6.853056 6.613884 11.494455 7.765676 32 H 6.749408 7.917864 6.999454 8.721265 7.048748 33 H 5.728224 7.641503 7.203414 11.203150 8.036808 34 H 2.513272 4.260404 3.235738 7.105494 3.817613 35 H 2.123490 4.279253 4.344668 9.820720 5.712792 36 H 3.505947 1.079793 2.212352 6.627325 2.942522 37 H 4.849924 2.754199 2.735129 4.592694 2.164086 38 H 6.886416 5.087698 4.658347 2.677171 3.413845 39 H 6.188369 5.896100 4.641106 2.680400 3.412975 40 H 3.777163 4.040836 2.689342 4.604161 2.152936 41 H 4.935810 7.197783 6.344063 9.831109 6.973307 42 H 7.667084 10.083710 9.667040 13.976373 10.656368 43 H 6.514893 8.766099 8.664208 13.629530 9.868443 44 H 3.386291 5.126082 4.983249 9.831493 6.087568 45 H 2.561201 3.911739 3.503514 8.068963 4.428013 46 H 2.772713 4.832759 4.218067 8.602618 5.111615 47 H 2.706744 4.529310 4.431502 9.473308 5.616173 48 H 3.444920 5.739854 5.429819 10.267552 6.549890 21 22 23 24 25 21 C 0.000000 22 C 1.387760 0.000000 23 C 2.418519 1.405643 0.000000 24 C 2.792176 2.428766 1.404578 0.000000 25 C 2.418228 2.793757 2.419432 1.388828 0.000000 26 C 8.054496 9.094202 9.049832 7.936019 6.726309 27 C 8.747990 9.655031 9.412351 8.187080 7.103387 28 C 10.134420 11.043522 10.780719 9.537059 8.476208 29 C 10.877640 11.886647 11.752617 10.565577 9.423308 30 C 10.336515 11.444852 11.473382 10.380556 9.149972 31 C 8.972735 10.103785 10.189923 9.145843 7.883894 32 H 7.837262 8.255724 7.943093 7.154356 6.676003 33 H 9.071987 10.016322 10.044305 9.116455 8.073912 34 H 5.149033 6.027767 5.858745 4.727287 3.548742 35 H 6.822593 8.091714 8.418715 7.550900 6.174125 36 H 2.939796 4.264894 5.291693 5.297831 4.297615 37 H 1.084977 2.135768 3.396133 3.876865 3.406219 38 H 2.150585 1.084546 2.158893 3.410333 3.878262 39 H 3.876722 3.410629 2.158086 1.084559 2.150654 40 H 3.399140 3.877257 3.402138 2.146162 1.083517 41 H 8.323593 9.115700 8.740070 7.462020 6.480458 42 H 11.956621 12.954975 12.793578 11.587448 10.466728 43 H 11.049249 12.210152 12.324052 11.279224 10.015955 44 H 7.056075 8.206788 8.514471 7.730177 6.499295 45 H 5.379185 6.471606 6.760764 6.028991 4.841713 46 H 6.473692 7.459062 7.335700 6.169476 4.939370 47 H 6.822706 7.977446 8.128520 7.151679 5.838627 48 H 7.862323 8.963167 8.960196 7.837490 6.555322 26 27 28 29 30 26 C 0.000000 27 C 1.398000 0.000000 28 C 2.413111 1.389584 0.000000 29 C 2.832453 2.435899 1.389670 0.000000 30 C 2.450532 2.795529 2.389646 1.394593 0.000000 31 C 1.398302 2.385158 2.727732 2.398760 1.387517 32 H 5.613208 5.558835 6.378866 7.169030 7.211884 33 H 3.043605 3.474993 3.857595 3.891994 3.500150 34 H 3.210517 3.628361 5.017525 5.901076 5.656603 35 H 2.760832 4.045493 5.002362 5.054957 4.096552 36 H 7.316395 8.353750 9.641700 10.052915 9.215640 37 H 8.358648 9.191010 10.561212 11.189278 10.524517 38 H 10.072690 10.677857 12.066822 12.879349 12.391704 39 H 8.156496 8.223481 9.523227 10.646309 10.602784 40 H 5.906195 6.168992 7.522722 8.520875 8.339256 41 H 2.150448 1.081449 2.148978 3.409429 3.876811 42 H 3.915774 3.409221 2.147432 1.083646 2.170202 43 H 3.415505 3.878815 3.388972 2.170863 1.083973 44 H 2.733745 3.973860 4.903262 4.955046 4.024811 45 H 3.466026 4.491076 5.710660 6.128863 5.424270 46 H 3.342741 3.694789 4.799830 5.512305 5.283384 47 H 4.029729 4.760254 5.691043 6.022544 5.463313 48 H 2.684017 3.213225 3.975094 4.304612 3.919903 31 32 33 34 35 31 C 0.000000 32 H 6.484609 0.000000 33 H 3.046564 4.167451 0.000000 34 H 4.450343 4.856760 4.845508 0.000000 35 H 2.821566 7.141363 4.804431 3.538903 0.000000 36 H 7.849200 8.721537 8.573847 5.297134 5.226367 37 H 9.140976 8.328257 9.277659 5.688716 6.840967 38 H 11.036848 9.022959 10.868722 7.053507 8.964014 39 H 9.442445 7.171471 9.364387 4.998050 8.084757 40 H 7.128989 6.297299 7.466170 2.752238 5.625822 41 H 3.373406 5.184016 4.020725 3.191382 4.534343 42 H 3.394546 7.942201 4.654428 6.953850 6.063691 43 H 2.135922 8.013371 4.050561 6.574098 4.562583 44 H 2.792165 5.177633 2.741411 3.623949 2.605096 45 H 4.101933 4.599851 3.821314 2.525688 3.063566 46 H 4.281872 7.317219 6.163395 2.697902 3.063315 47 H 4.465176 8.551911 6.812285 3.958152 2.528264 48 H 3.114445 7.831747 5.679236 3.790921 2.480820 36 37 38 39 40 36 H 0.000000 37 H 2.319687 0.000000 38 H 4.727566 2.462012 0.000000 39 H 6.312103 4.961359 4.304714 0.000000 40 H 4.766841 4.301886 4.961771 2.477289 0.000000 41 H 8.273468 8.877768 10.160595 7.394435 5.500142 42 H 11.117499 12.272840 13.952068 11.628199 9.545386 43 H 9.708709 11.152335 13.124487 11.555615 9.249008 44 H 6.016838 7.076941 9.017012 8.239569 6.054953 45 H 4.817216 5.496475 7.296553 6.593486 4.523738 46 H 5.846407 6.912873 8.486324 6.391270 4.055232 47 H 5.425372 7.014450 8.910560 7.564514 5.173688 48 H 6.740363 8.146923 9.955327 8.097688 5.712100 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960189 2.535915 0.000000 44 H 4.462626 5.951979 4.499099 0.000000 45 H 4.571948 7.184463 6.067899 1.775085 0.000000 46 H 3.532944 6.475040 6.117640 4.771952 4.395184 47 H 4.927679 6.944502 6.044579 4.952447 4.849793 48 H 3.563816 5.207995 4.622018 4.450382 4.753483 46 47 48 46 H 0.000000 47 H 1.778625 0.000000 48 H 1.773142 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320790 0.0727536 0.0650950 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8430998794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7844542089 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000552 0.000232 -0.000353 Rot= 1.000000 -0.000001 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120210 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002102 0.000005347 -0.000022119 2 9 0.000001947 0.000001516 -0.000003215 3 9 0.000005359 -0.000000599 -0.000003318 4 8 0.000001062 0.000007955 0.000006550 5 7 -0.000002054 0.000011166 -0.000005539 6 7 0.000003909 -0.000005113 -0.000011175 7 7 0.000004889 0.000002631 0.000000025 8 7 -0.000007139 -0.000000617 0.000000683 9 7 0.027137900 -0.015855480 0.024749234 10 6 -0.000002059 0.000000447 -0.000001242 11 6 -0.000006457 0.000003120 0.000008053 12 6 -0.000004677 -0.000002010 -0.000001160 13 6 0.000001057 -0.000015359 0.000004592 14 6 -0.000006559 -0.000000464 -0.000005388 15 6 -0.000000956 0.000004055 -0.000003073 16 6 -0.000021970 0.000010618 0.000000183 17 6 0.000026293 -0.000001044 -0.000002985 18 6 -0.000037199 0.000006402 -0.000007177 19 6 -0.026548261 0.015513460 -0.024212041 20 6 0.000076337 -0.000038999 0.000069955 21 6 -0.000062443 0.000037543 -0.000128251 22 6 0.000403268 -0.000164558 -0.000155700 23 6 -0.000764155 0.000446401 -0.000701319 24 6 -0.000074376 -0.000029337 0.000460053 25 6 -0.000117272 0.000068530 -0.000039727 26 6 0.000016454 0.000003034 0.000003929 27 6 -0.000002385 -0.000001909 -0.000002000 28 6 -0.000004722 0.000001692 0.000003316 29 6 0.000001733 0.000000242 -0.000000159 30 6 -0.000001004 -0.000000924 -0.000000308 31 6 -0.000001228 -0.000000025 0.000001014 32 1 -0.000000427 0.000000745 0.000000613 33 1 -0.000001068 0.000001010 0.000001399 34 1 -0.000009091 -0.000012850 0.000006175 35 1 0.000004938 0.000004104 -0.000002320 36 1 0.000002977 0.000002175 -0.000001934 37 1 -0.000010877 0.000003741 -0.000010680 38 1 -0.000008431 0.000000511 0.000017764 39 1 0.000015237 -0.000004145 -0.000010538 40 1 -0.000011462 0.000004141 -0.000005412 41 1 0.000000190 0.000000770 0.000001498 42 1 0.000000178 -0.000000377 -0.000000426 43 1 0.000000181 0.000000017 -0.000000245 44 1 -0.000009048 -0.000010867 0.000001651 45 1 0.000011365 0.000004357 0.000002311 46 1 0.000003289 0.000002644 -0.000003254 47 1 0.000003669 -0.000002403 0.000004722 48 1 -0.000004808 -0.000001291 -0.000003014 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137900 RMS 0.004665070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004905 RMS 0.002481831 Search for a local minimum. Step number 236 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312011 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 -0.00002 0.00000 -0.00002 -0.00002 3.31650 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58097 -0.00000 0.00000 -0.00000 -0.00000 2.58096 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55920 -0.00000 0.00000 -0.00000 -0.00000 2.55920 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57879 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49801 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59523 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78237 0.00005 0.00000 0.00007 0.00007 2.78244 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65638 -0.00012 0.00000 -0.00014 -0.00014 2.65623 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86816 -0.00001 0.00000 -0.00001 -0.00001 1.86815 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10183 0.00000 0.00000 0.00001 0.00001 2.10184 A5 2.26490 -0.00000 0.00000 -0.00000 -0.00000 2.26490 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96724 0.00001 0.00000 0.00002 0.00002 1.96726 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95478 0.00000 0.00000 0.00000 0.00000 1.95478 A16 1.90927 -0.00000 0.00000 -0.00000 -0.00000 1.90927 A17 1.85682 0.00000 0.00000 0.00000 0.00000 1.85682 A18 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A19 1.91594 -0.00000 0.00000 -0.00000 -0.00000 1.91594 A20 1.90115 0.00000 0.00000 0.00000 0.00000 1.90115 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A23 1.86773 0.00000 0.00000 0.00000 0.00000 1.86773 A24 1.91650 -0.00000 0.00000 -0.00000 -0.00000 1.91650 A25 1.90701 -0.00000 0.00000 -0.00000 -0.00000 1.90701 A26 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92622 -0.00001 0.00000 -0.00001 -0.00001 1.92622 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91502 0.00000 0.00000 0.00001 0.00001 1.91502 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16305 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93159 0.00001 0.00000 0.00002 0.00002 1.93161 A43 2.11019 -0.00001 0.00000 -0.00001 -0.00001 2.11018 A44 2.24110 -0.00001 0.00000 -0.00001 -0.00001 2.24109 A45 1.98853 -0.00002 0.00000 -0.00002 -0.00002 1.98851 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21065 0.00001 0.00000 0.00001 0.00001 2.21066 A48 2.11818 0.00003 0.00000 0.00004 0.00004 2.11823 A49 2.09339 0.00004 0.00000 0.00005 0.00005 2.09343 A50 2.07162 -0.00007 0.00000 -0.00009 -0.00009 2.07152 A51 2.11034 -0.00002 0.00000 -0.00003 -0.00003 2.11031 A52 2.09628 -0.00000 0.00000 -0.00000 -0.00000 2.09627 A53 2.07638 0.00003 0.00000 0.00003 0.00003 2.07641 A54 2.09346 0.00007 0.00000 0.00009 0.00009 2.09354 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09968 0.00001 0.00000 0.00001 0.00001 2.09969 A59 2.08736 -0.00002 0.00000 -0.00002 -0.00002 2.08734 A60 2.09477 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08864 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10876 -0.00002 0.00000 -0.00003 -0.00003 2.10874 A64 2.08064 -0.00000 0.00000 -0.00000 -0.00000 2.08064 A65 2.09376 0.00002 0.00000 0.00003 0.00003 2.09379 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09294 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A82 2.05063 -0.00000 0.00000 -0.00000 -0.00000 2.05063 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13964 0.00000 0.00000 0.00001 0.00001 3.13965 A85 3.14454 -0.00001 0.00000 -0.00001 -0.00001 3.14453 D1 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D2 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D3 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D4 -3.10967 -0.00000 0.00000 -0.00000 -0.00000 -3.10967 D5 1.16499 0.00001 0.00000 0.00001 0.00001 1.16500 D6 -0.95057 0.00001 0.00000 0.00001 0.00001 -0.95056 D7 -3.04927 0.00001 0.00000 0.00001 0.00001 -3.04927 D8 0.01099 0.00000 0.00000 0.00000 0.00000 0.01099 D9 3.06139 -0.00000 0.00000 -0.00000 -0.00000 3.06139 D10 -0.01337 -0.00000 0.00000 -0.00000 -0.00000 -0.01337 D11 3.12861 0.00000 0.00000 0.00000 0.00000 3.12861 D12 -3.05262 0.00000 0.00000 0.00000 0.00000 -3.05261 D13 0.08937 0.00000 0.00000 0.00000 0.00000 0.08937 D14 -1.58736 0.00001 0.00000 0.00001 0.00001 -1.58735 D15 2.55711 0.00001 0.00000 0.00001 0.00001 2.55712 D16 0.50609 0.00001 0.00000 0.00001 0.00001 0.50610 D17 1.44234 0.00001 0.00000 0.00001 0.00001 1.44235 D18 -0.69637 0.00001 0.00000 0.00001 0.00001 -0.69636 D19 -2.74739 0.00001 0.00000 0.00001 0.00001 -2.74738 D20 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D21 3.12869 -0.00000 0.00000 -0.00000 -0.00000 3.12869 D22 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D23 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D24 0.00917 0.00000 0.00000 0.00000 0.00000 0.00917 D25 -3.13284 -0.00000 0.00000 -0.00000 -0.00000 -3.13284 D26 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00682 D27 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13988 D28 0.01296 -0.00000 0.00000 -0.00000 -0.00000 0.01296 D29 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 D30 0.90354 0.00002 0.00000 0.00002 0.00002 0.90356 D31 3.02420 0.00001 0.00000 0.00001 0.00001 3.02421 D32 -1.14102 0.00001 0.00000 0.00002 0.00002 -1.14100 D33 3.03379 0.00001 0.00000 0.00002 0.00002 3.03380 D34 -1.12874 0.00001 0.00000 0.00001 0.00001 -1.12873 D35 0.98922 0.00001 0.00000 0.00002 0.00002 0.98924 D36 -1.15500 0.00001 0.00000 0.00002 0.00002 -1.15498 D37 0.96566 0.00001 0.00000 0.00001 0.00001 0.96567 D38 3.08362 0.00001 0.00000 0.00001 0.00001 3.08364 D39 -1.01852 -0.00000 0.00000 -0.00000 -0.00000 -1.01853 D40 1.10907 -0.00000 0.00000 -0.00000 -0.00000 1.10907 D41 -3.10803 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D42 -3.13517 -0.00000 0.00000 -0.00000 -0.00000 -3.13517 D43 -1.00757 -0.00000 0.00000 -0.00000 -0.00000 -1.00757 D44 1.05851 -0.00000 0.00000 -0.00000 -0.00000 1.05851 D45 1.04311 -0.00000 0.00000 -0.00000 -0.00000 1.04311 D46 -3.11248 -0.00000 0.00000 -0.00000 -0.00000 -3.11248 D47 -1.04640 -0.00000 0.00000 -0.00000 -0.00000 -1.04640 D48 -0.03475 0.00000 0.00000 0.00000 0.00000 -0.03474 D49 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D50 2.04151 0.00000 0.00000 0.00000 0.00000 2.04152 D51 -1.06395 0.00000 0.00000 0.00000 0.00000 -1.06395 D52 -2.13110 0.00000 0.00000 0.00000 0.00000 -2.13110 D53 1.04662 0.00000 0.00000 0.00000 0.00000 1.04662 D54 0.99814 -0.00001 0.00000 -0.00001 -0.00001 0.99813 D55 3.09708 -0.00001 0.00000 -0.00001 -0.00001 3.09707 D56 -1.08923 -0.00001 0.00000 -0.00001 -0.00001 -1.08923 D57 -1.13598 0.00000 0.00000 0.00000 0.00000 -1.13598 D58 0.96296 -0.00000 0.00000 -0.00000 -0.00000 0.96296 D59 3.05984 -0.00000 0.00000 -0.00000 -0.00000 3.05984 D60 3.07482 -0.00000 0.00000 -0.00000 -0.00000 3.07481 D61 -1.10943 -0.00000 0.00000 -0.00001 -0.00001 -1.10944 D62 0.98745 -0.00000 0.00000 -0.00001 -0.00001 0.98745 D63 2.35480 0.00000 0.00000 0.00001 0.00001 2.35480 D64 -0.79608 0.00000 0.00000 0.00000 0.00000 -0.79607 D65 -1.78726 0.00000 0.00000 0.00000 0.00000 -1.78725 D66 1.34505 0.00000 0.00000 0.00000 0.00000 1.34505 D67 0.29351 0.00000 0.00000 0.00001 0.00001 0.29352 D68 -2.85736 0.00000 0.00000 0.00000 0.00000 -2.85736 D69 -0.01299 -0.00000 0.00000 -0.00000 -0.00000 -0.01299 D70 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D71 3.10187 0.00000 0.00000 0.00000 0.00000 3.10187 D72 -0.02839 0.00000 0.00000 0.00000 0.00000 -0.02839 D73 2.87833 0.00001 0.00000 0.00001 0.00001 2.87834 D74 -0.26383 0.00001 0.00000 0.00001 0.00001 -0.26382 D75 -0.27516 0.00001 0.00000 0.00001 0.00001 -0.27515 D76 2.86587 0.00001 0.00000 0.00001 0.00001 2.86588 D77 3.12886 0.00000 0.00000 0.00000 0.00000 3.12887 D78 -0.03397 0.00000 0.00000 0.00000 0.00000 -0.03397 D79 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D80 3.10818 0.00000 0.00000 0.00000 0.00000 3.10818 D81 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D82 0.00317 -0.00000 0.00000 -0.00000 -0.00000 0.00317 D83 0.00898 -0.00000 0.00000 -0.00000 -0.00000 0.00898 D84 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D85 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D86 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D87 -3.11408 0.00000 0.00000 0.00000 0.00000 -3.11408 D88 0.01745 -0.00000 0.00000 -0.00000 -0.00000 0.01745 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D91 0.00961 -0.00000 0.00000 -0.00000 -0.00000 0.00961 D92 -3.12910 -0.00000 0.00000 -0.00000 -0.00000 -3.12910 D93 3.13883 0.00000 0.00000 0.00000 0.00000 3.13884 D94 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D95 -0.00565 0.00000 0.00000 0.00000 0.00000 -0.00565 D96 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D97 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D100 0.00426 0.00000 0.00000 0.00000 0.00000 0.00426 D101 -3.10840 -0.00000 0.00000 -0.00000 -0.00000 -3.10841 D102 0.02083 -0.00000 0.00000 -0.00000 -0.00000 0.02083 D103 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02599 0.00000 0.00000 0.00000 0.00000 -0.02599 D106 3.10584 0.00000 0.00000 0.00000 0.00000 3.10585 D107 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D108 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D111 0.01288 -0.00000 0.00000 -0.00000 -0.00000 0.01288 D112 -3.12682 -0.00000 0.00000 -0.00000 -0.00000 -3.12682 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D116 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D122 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032642 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.382885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012789 7.923698 6.659073 2 9 0 -2.049792 10.793216 2.835110 3 9 0 2.376239 9.527088 -0.065037 4 8 0 1.080598 8.396744 4.427966 5 7 0 1.116966 11.147768 5.105723 6 7 0 2.113667 10.853414 5.984327 7 7 0 2.783311 12.457466 4.518827 8 7 0 -0.512405 7.355106 6.481944 9 7 0 3.796798 4.317585 12.037896 10 6 0 3.082321 11.666989 5.590264 11 6 0 1.542785 12.096928 4.238646 12 6 0 -0.120032 10.396332 5.121838 13 6 0 -0.069654 9.166433 4.161943 14 6 0 -1.365168 8.293126 4.346010 15 6 0 -1.340632 7.064470 3.416891 16 6 0 -1.496199 7.844519 5.779428 17 6 0 -2.218473 7.247978 8.039389 18 6 0 -0.891733 7.016775 7.770377 19 6 0 3.000719 4.782890 11.311688 20 6 0 0.107111 6.452510 8.693351 21 6 0 -0.130979 6.385248 10.077025 22 6 0 0.810943 5.837762 10.936759 23 6 0 2.025742 5.348386 10.426876 24 6 0 2.278193 5.420594 9.047291 25 6 0 1.327741 5.966867 8.194481 26 6 0 0.044573 9.657238 2.719203 27 6 0 1.171785 9.351172 1.951012 28 6 0 1.279377 9.837639 0.653816 29 6 0 0.299524 10.633342 0.072502 30 6 0 -0.829922 10.947108 0.828011 31 6 0 -0.934370 10.457441 2.122044 32 1 0 4.036813 11.696730 6.097120 33 1 0 0.922610 12.480635 3.441021 34 1 0 0.968469 8.013489 5.317656 35 1 0 -2.229085 8.914459 4.097965 36 1 0 -2.764826 7.040705 8.947401 37 1 0 -1.052329 6.781749 10.490648 38 1 0 0.619807 5.793125 12.003409 39 1 0 3.216698 5.046441 8.652939 40 1 0 1.521142 6.016810 7.129532 41 1 0 1.961520 8.745722 2.374427 42 1 0 0.425574 10.994069 -0.941538 43 1 0 -1.628860 11.563328 0.431819 44 1 0 -0.947044 11.054020 4.849716 45 1 0 -0.260737 10.057463 6.148479 46 1 0 -0.443916 6.473058 3.611535 47 1 0 -2.221989 6.439238 3.582866 48 1 0 -1.329457 7.378138 2.370293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876904 0.000000 3 F 8.765052 5.440927 0.000000 4 O 4.685876 4.252013 4.810763 0.000000 5 N 5.464650 3.912767 5.563195 2.833516 0.000000 6 N 5.942985 5.220688 6.198621 3.086215 1.360883 7 N 7.663581 5.381776 5.455697 4.404197 2.199195 8 N 2.570329 5.242477 7.478285 2.800267 4.351221 9 N 9.397142 12.680997 13.252845 9.051426 10.093955 10 C 7.232216 5.890072 6.087706 4.006536 2.089735 11 C 6.635328 4.071387 5.081379 3.733741 1.354271 12 C 4.104272 3.018380 5.821566 2.433377 1.447440 13 C 4.054885 2.885803 4.896920 1.409351 2.494890 14 C 2.863808 3.000330 5.914231 2.449331 3.858385 15 C 3.747816 3.839912 5.657159 2.942717 5.056211 16 C 1.755019 4.203604 7.210033 2.961635 4.265438 17 C 1.729974 6.299340 9.591009 5.024531 5.910999 18 C 2.560544 6.321350 8.852967 4.118995 5.310401 19 C 8.226407 11.553530 12.342093 8.008272 9.087034 20 C 4.004555 7.603483 9.555697 4.787613 5.994692 21 C 4.728008 8.692374 10.909570 6.117671 6.996628 22 C 6.104970 9.918521 11.709005 6.998963 7.892451 23 C 6.798189 10.192697 11.298878 6.795050 7.922965 24 C 6.321678 9.283734 9.995371 5.624044 7.048754 25 C 5.002686 7.963933 9.055063 4.489100 6.035444 26 C 5.279696 2.385424 3.633951 2.362639 3.011177 27 C 6.458652 3.638638 2.355018 2.656040 3.630836 28 C 7.625547 4.093231 1.347701 4.044738 4.643522 29 C 7.854712 3.629993 2.357003 4.958076 5.125052 30 C 6.921503 2.353766 3.618488 4.807714 4.704196 31 C 5.596813 1.365788 4.075415 3.691049 3.686038 32 H 8.015513 6.964468 6.740700 4.734468 3.132050 33 H 6.827071 3.471266 4.809253 4.204425 2.141388 34 H 4.202128 4.795813 5.765950 0.975195 3.144943 35 H 2.855709 2.270832 6.238181 3.366145 4.147204 36 H 2.465280 7.207823 10.669428 6.086988 6.833356 37 H 4.452911 8.700234 11.433042 6.626741 7.263978 38 H 6.804191 10.778932 12.754408 8.023621 8.746281 39 H 7.145671 9.726689 9.837972 5.799815 7.363274 40 H 4.941061 7.348992 8.050780 3.627206 5.530451 41 H 6.616469 4.527151 2.594901 2.261599 3.734043 42 H 8.889252 4.520050 2.593334 6.000560 6.088597 43 H 7.344444 2.558528 4.520393 5.773873 5.436693 44 H 4.164131 2.311430 6.126217 3.369024 2.081938 45 H 3.519581 3.836726 6.770725 2.741775 2.043078 46 H 4.241574 4.673911 5.549555 2.586749 5.149938 47 H 3.506000 4.421077 6.632173 3.931044 5.969755 48 H 4.639491 3.521037 4.927575 3.328655 5.260958 6 7 8 9 10 6 N 0.000000 7 N 2.273564 0.000000 8 N 4.402504 6.383545 0.000000 9 N 9.066184 11.127498 7.659267 0.000000 10 C 1.324946 1.364639 5.684143 9.802865 0.000000 11 C 2.218025 1.321890 5.633922 11.243978 2.093297 12 C 2.437668 3.611274 3.354534 10.006227 3.476933 13 C 3.306641 4.370088 2.976465 10.024541 4.269406 14 C 4.619680 5.880601 2.483808 10.080473 5.719377 15 C 5.734109 6.877904 3.188257 10.404821 6.743089 16 C 4.703888 6.417366 1.304187 8.923201 5.967403 17 C 5.999157 8.034361 2.312526 7.794790 7.322860 18 C 5.190588 7.326639 1.385069 6.890550 6.493881 19 C 8.125201 10.251309 6.502673 1.173725 8.951657 20 C 5.543738 7.787695 2.467550 5.418272 6.758092 21 C 6.461665 8.732609 3.743089 4.852595 7.638920 22 C 7.168015 9.428709 4.888656 3.526864 8.229462 23 C 7.074554 9.274587 5.102118 2.606641 8.027074 24 C 6.238939 8.383299 4.255676 3.530795 7.184365 25 C 5.420406 7.599801 2.871607 4.856770 6.507832 26 C 4.046359 4.310523 4.446151 11.376692 4.637888 27 C 4.405849 4.340479 5.229735 11.574667 4.717766 28 C 5.490191 4.905469 6.583353 12.899833 5.564679 29 C 6.187829 5.409846 7.244792 13.974633 6.265627 30 C 5.938105 5.381334 6.705987 13.820949 6.205073 31 C 4.936046 4.854464 5.367613 12.585941 5.442919 32 H 2.102949 2.154297 6.300252 9.476403 1.081130 33 H 3.245747 2.150444 6.130052 12.198468 3.153668 34 H 3.133864 4.866282 1.995501 8.174398 4.229745 35 H 5.116385 6.152571 3.325948 10.976567 6.165583 36 H 6.864127 8.929467 3.354210 7.747352 8.176918 37 H 6.849008 9.087824 4.085335 5.655097 8.060686 38 H 8.004217 10.252470 5.848783 3.503096 9.038510 39 H 6.485299 8.497175 4.893809 3.510795 7.295867 40 H 5.005529 7.063348 2.519071 5.670804 6.060622 41 H 4.182929 4.364727 4.992576 10.786996 4.486826 42 H 7.130011 6.125034 8.320453 14.980197 7.083471 43 H 6.733560 6.080327 7.453833 14.718682 6.986812 44 H 3.270403 3.999337 4.066331 10.934054 4.142454 45 H 2.509637 4.204998 2.734460 9.170334 3.752095 46 H 5.599901 6.859395 3.003656 9.676429 6.582297 47 H 6.637008 7.883408 3.488000 10.593146 7.713283 48 H 6.082260 6.879726 4.192110 11.362572 6.944512 11 12 13 14 15 11 C 0.000000 12 C 2.537128 0.000000 13 C 3.345690 1.560957 0.000000 14 C 4.789220 2.564321 1.573182 0.000000 15 C 5.857901 3.936751 2.566854 1.540603 0.000000 16 C 5.449074 2.972878 2.529574 1.507681 2.492841 17 C 7.218381 4.777833 4.830371 3.932113 4.708691 18 C 6.648907 4.362532 4.279912 3.685037 4.376828 19 C 10.278552 8.919868 8.930929 8.938869 9.294125 20 C 7.332463 5.325507 5.284911 4.945184 5.505587 21 C 8.337352 6.375170 6.536585 6.165043 6.803087 22 C 9.196601 7.447186 7.599581 7.362217 7.917228 23 C 9.168983 7.630828 7.630043 7.559543 7.963499 24 C 8.260589 6.776329 6.588651 6.605116 6.891997 25 C 7.298802 5.581876 5.333976 5.241561 5.581247 26 C 3.241209 2.519128 1.528213 2.548464 3.021259 27 C 3.593061 3.579845 2.542345 3.645766 3.700006 28 C 4.245560 4.715263 3.818031 4.797023 4.710573 29 C 4.587432 5.072277 4.360234 5.148852 5.158672 30 C 4.310947 4.386827 3.855375 4.439192 4.694465 31 C 3.647495 3.108962 2.564298 3.133029 3.654303 32 H 3.135962 4.463359 5.197151 6.620597 7.586724 33 H 1.080766 2.873425 3.533872 4.856765 5.870068 34 H 4.262461 2.626998 1.934593 2.543256 3.137753 35 H 4.937094 2.773511 2.175023 1.092673 2.162329 36 H 8.142068 5.734988 5.889251 4.969950 5.710992 37 H 8.606583 6.538999 6.834097 6.335511 7.085273 38 H 10.043971 8.312213 8.564061 8.296136 8.898760 39 H 8.485124 7.226602 6.924124 7.077012 7.228963 40 H 6.732423 5.089646 4.610568 4.610899 4.803233 41 H 3.857620 3.821733 2.738226 3.893435 3.849357 42 H 5.412834 6.117148 5.443438 6.201614 6.128387 43 H 4.983573 5.063074 4.700006 5.107313 5.406797 44 H 2.767727 1.091125 2.192220 2.837443 4.257277 45 H 3.325593 1.090239 2.185582 2.753460 4.193537 46 H 5.997346 4.216395 2.774399 2.168134 1.091675 47 H 6.827374 4.737642 3.522141 2.180237 1.093276 48 H 5.831595 4.259484 2.827564 2.177599 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446419 0.000000 18 C 2.239290 1.373339 0.000000 19 C 7.758978 6.635100 5.716844 0.000000 20 C 3.605446 2.543379 1.472402 4.244559 0.000000 21 C 4.739477 3.042021 2.509621 3.728199 1.405619 22 C 5.995669 4.422762 3.783537 2.459358 2.430262 23 C 6.342990 5.227036 4.283943 1.432919 2.811644 24 C 5.549809 4.957338 3.771834 2.460935 2.429757 25 C 4.163255 3.773716 2.491633 3.730635 1.405225 26 C 3.876196 6.263409 5.776077 10.311588 6.779722 27 C 4.903561 7.279122 6.600949 10.575275 7.415855 28 C 6.160215 8.572514 7.957163 11.920727 8.801559 29 C 6.600845 9.015114 8.588127 12.955444 9.583080 30 C 5.881030 8.222871 7.977956 12.750642 9.107306 31 C 4.529842 6.853069 6.613900 11.494999 7.765709 32 H 6.749420 7.917853 6.999453 8.721605 7.048746 33 H 5.728207 7.641472 7.203398 11.203625 8.036810 34 H 2.513239 4.260333 3.235682 7.105999 3.817580 35 H 2.123490 4.279264 4.344689 9.821329 5.712844 36 H 3.505936 1.079791 2.212337 6.627902 2.942539 37 H 4.849958 2.754256 2.735124 4.593119 2.164018 38 H 6.886482 5.087816 4.658393 2.677274 3.413814 39 H 6.188514 5.896125 4.641157 2.680494 3.412945 40 H 3.777254 4.040833 2.689345 4.604578 2.152870 41 H 4.935789 7.197734 6.344020 9.831510 6.973267 42 H 7.667089 10.083711 9.667038 13.976826 10.656372 43 H 6.514910 8.766129 8.664233 13.630073 9.868484 44 H 3.386271 5.126061 4.983239 9.832038 6.087583 45 H 2.561188 3.911710 3.503497 8.069507 4.428021 46 H 2.772718 4.832747 4.218072 8.603170 5.111645 47 H 2.706746 4.529313 4.431521 9.473904 5.616222 48 H 3.444926 5.739856 5.429834 10.268119 6.549930 21 22 23 24 25 21 C 0.000000 22 C 1.387840 0.000000 23 C 2.418455 1.405420 0.000000 24 C 2.791956 2.428361 1.404350 0.000000 25 C 2.418032 2.793535 2.419362 1.388906 0.000000 26 C 8.054457 9.094171 9.049832 7.936177 6.726367 27 C 8.747913 9.654942 9.412322 8.187231 7.103432 28 C 10.134347 11.043431 10.780685 9.537209 8.476252 29 C 10.877597 11.886598 11.752602 10.565733 9.423362 30 C 10.336506 11.444852 11.473392 10.380718 9.150037 31 C 8.972732 10.103799 10.189943 9.146007 7.883964 32 H 7.837217 8.255655 7.943089 7.154449 6.676026 33 H 9.071954 10.016303 10.044305 9.116581 8.073951 34 H 5.148937 6.027680 5.858731 4.727437 3.548783 35 H 6.822618 8.091782 8.418762 7.551058 6.174200 36 H 2.939869 4.265061 5.291723 5.297809 4.297571 37 H 1.084981 2.135863 3.396045 3.876648 3.406046 38 H 2.150638 1.084559 2.158681 3.409935 3.878052 39 H 3.876514 3.410231 2.157869 1.084571 2.150704 40 H 3.398965 3.877037 3.402042 2.146253 1.083520 41 H 8.323485 9.115568 8.740020 7.462163 6.480489 42 H 11.956576 12.954920 12.793557 11.587602 10.466781 43 H 11.049261 12.210181 12.324073 11.279388 10.016026 44 H 7.056072 8.206824 8.514484 7.730283 6.499325 45 H 5.379170 6.471631 6.760775 6.029082 4.841731 46 H 6.473654 7.459033 7.335732 6.169684 4.939473 47 H 6.822708 7.977480 8.128570 7.151868 5.838725 48 H 7.862309 8.963170 8.960234 7.837692 6.555422 26 27 28 29 30 26 C 0.000000 27 C 1.397999 0.000000 28 C 2.413112 1.389584 0.000000 29 C 2.832456 2.435898 1.389669 0.000000 30 C 2.450534 2.795528 2.389645 1.394593 0.000000 31 C 1.398304 2.385157 2.727732 2.398761 1.387517 32 H 5.613183 5.558799 6.378812 7.168971 7.211834 33 H 3.043607 3.475019 3.857619 3.891998 3.500128 34 H 3.210521 3.628364 5.017528 5.901081 5.656610 35 H 2.760837 4.045496 5.002372 5.054975 4.096574 36 H 7.316379 8.353719 9.641679 10.052915 9.215657 37 H 8.358647 9.190974 10.561183 11.189282 10.524554 38 H 10.072672 10.677783 12.066747 12.879317 12.391722 39 H 8.156656 8.223637 9.523380 10.646468 10.602948 40 H 5.906265 6.169042 7.522771 8.520938 8.339335 41 H 2.150446 1.081449 2.148978 3.409428 3.876809 42 H 3.915777 3.409221 2.147431 1.083647 2.170202 43 H 3.415507 3.878814 3.388971 2.170863 1.083973 44 H 2.733750 3.973867 4.903276 4.955066 4.024831 45 H 3.466024 4.491068 5.710656 6.128868 5.424280 46 H 3.342735 3.694775 4.799817 5.512297 5.283382 47 H 4.029732 4.760253 5.691048 6.022557 5.463330 48 H 2.684026 3.213233 3.975104 4.304622 3.919912 31 32 33 34 35 31 C 0.000000 32 H 6.484576 0.000000 33 H 3.046537 4.167449 0.000000 34 H 4.450352 4.856805 4.845540 0.000000 35 H 2.821585 7.141367 4.804411 3.538890 0.000000 36 H 7.849213 8.721523 8.573812 5.297061 5.226376 37 H 9.141015 8.328235 9.277658 5.688643 6.841024 38 H 11.036878 9.022900 10.868715 7.053430 8.964092 39 H 9.442610 7.171550 9.364517 4.998202 8.084918 40 H 7.129072 6.297298 7.466216 2.752284 5.625919 41 H 3.373405 5.183988 4.020763 3.191381 4.534338 42 H 3.394547 7.942134 4.654433 6.953855 6.063710 43 H 2.135922 8.013319 4.050525 6.574106 4.562609 44 H 2.792179 5.177637 2.741398 3.623946 2.605087 45 H 4.101943 4.599867 3.821309 2.525676 3.063569 46 H 4.281873 7.317227 6.163396 2.697890 3.063312 47 H 4.465190 8.551918 6.812276 3.958129 2.528260 48 H 3.114455 7.831751 5.679238 3.790921 2.480819 36 37 38 39 40 36 H 0.000000 37 H 2.319766 0.000000 38 H 4.727724 2.462085 0.000000 39 H 6.312086 4.961155 4.304303 0.000000 40 H 4.766816 4.301742 4.961564 2.477357 0.000000 41 H 8.273416 8.877698 10.160478 7.394583 5.500174 42 H 11.117502 12.272845 13.952032 11.628355 9.545446 43 H 9.708742 11.152396 13.124535 11.555781 9.249093 44 H 6.016813 7.076969 9.017059 8.239676 6.054997 45 H 4.817183 5.496486 7.296584 6.593574 4.523763 46 H 5.846393 6.912861 8.486304 6.391486 4.055356 47 H 5.425373 7.014476 8.910601 7.564710 5.173810 48 H 6.740363 8.146941 9.955341 8.097900 5.712222 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.462628 5.952000 4.499121 0.000000 45 H 4.571931 7.184469 6.067915 1.775085 0.000000 46 H 3.532925 6.475031 6.117641 4.771943 4.395178 47 H 4.927671 6.944516 6.044601 4.952435 4.849787 48 H 3.563822 5.208005 4.622027 4.450381 4.753486 46 47 48 46 H 0.000000 47 H 1.778626 0.000000 48 H 1.773143 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319375 0.0727012 0.0650440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9709830559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9123515601 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000519 -0.000242 0.000369 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157208 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000503 -0.000010138 0.000010396 2 9 -0.000000834 -0.000000419 0.000001893 3 9 -0.000002159 0.000001096 0.000002435 4 8 -0.000003642 -0.000001624 0.000019568 5 7 -0.000008578 0.000008234 -0.000006265 6 7 0.000005250 -0.000009586 -0.000006510 7 7 -0.000003393 -0.000001539 -0.000000300 8 7 0.000000882 -0.000011517 -0.000004690 9 7 -0.015868032 0.009273036 -0.014472578 10 6 0.000000505 -0.000000253 0.000001144 11 6 -0.000003108 0.000009075 0.000003716 12 6 0.000001560 0.000002321 -0.000003028 13 6 0.000005708 -0.000006241 0.000002307 14 6 -0.000007503 0.000003495 -0.000008327 15 6 -0.000002603 -0.000001624 -0.000000344 16 6 0.000009523 0.000001531 0.000001720 17 6 -0.000012328 0.000010884 0.000004534 18 6 0.000021311 -0.000008137 0.000002665 19 6 0.015522745 -0.009071506 0.014159520 20 6 -0.000044158 0.000025405 -0.000040590 21 6 0.000029996 -0.000036477 0.000072507 22 6 -0.000235885 0.000097940 0.000091320 23 6 0.000446527 -0.000261532 0.000410343 24 6 0.000043274 0.000016942 -0.000268701 25 6 0.000075893 -0.000023025 0.000025645 26 6 0.000013274 0.000002483 0.000000821 27 6 -0.000000918 -0.000003825 -0.000000624 28 6 0.000003501 -0.000000310 -0.000001567 29 6 0.000000049 0.000000796 0.000000501 30 6 -0.000000058 -0.000001295 -0.000000681 31 6 0.000001262 -0.000000293 -0.000000827 32 1 -0.000000750 0.000000678 0.000000661 33 1 -0.000000921 0.000001610 0.000001126 34 1 -0.000000763 -0.000003081 -0.000008886 35 1 0.000004293 0.000005552 -0.000002045 36 1 -0.000001357 0.000003264 0.000002060 37 1 0.000004289 -0.000006336 0.000006050 38 1 0.000004026 -0.000000765 -0.000010453 39 1 -0.000008639 0.000003346 0.000006603 40 1 0.000006470 -0.000004004 0.000003298 41 1 0.000001062 0.000001126 -0.000000058 42 1 0.000000149 -0.000000443 -0.000000023 43 1 0.000000371 -0.000000056 -0.000000077 44 1 -0.000009750 -0.000011214 0.000001164 45 1 0.000012429 0.000007049 0.000004564 46 1 0.000003325 0.000002888 -0.000004236 47 1 0.000003283 -0.000003888 0.000002924 48 1 -0.000005073 0.000000379 0.000001323 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868032 RMS 0.002727923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393066 RMS 0.001451265 Search for a local minimum. Step number 237 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311987 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00001 0.00000 0.00002 0.00002 3.31653 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58096 0.00000 0.00000 0.00000 0.00000 2.58097 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55920 0.00000 0.00000 0.00000 0.00000 2.55920 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57879 0.00000 0.00000 0.00000 0.00000 2.57880 R12 2.49801 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59523 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78244 -0.00003 0.00000 -0.00007 -0.00007 2.78237 R32 2.70782 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65623 0.00007 0.00000 0.00015 0.00015 2.65638 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86815 0.00000 0.00000 0.00001 0.00001 1.86816 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A5 2.26490 0.00000 0.00000 0.00000 0.00000 2.26490 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96726 -0.00001 0.00000 -0.00001 -0.00001 1.96724 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01420 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95478 0.00000 0.00000 0.00000 0.00000 1.95478 A16 1.90927 0.00000 0.00000 0.00000 0.00000 1.90927 A17 1.85682 -0.00000 0.00000 -0.00000 -0.00000 1.85682 A18 1.92413 -0.00000 0.00000 -0.00000 -0.00000 1.92412 A19 1.91594 0.00000 0.00000 0.00000 0.00000 1.91594 A20 1.90115 0.00000 0.00000 0.00000 0.00000 1.90115 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A23 1.86773 0.00000 0.00000 0.00000 0.00000 1.86773 A24 1.91650 -0.00000 0.00000 -0.00000 -0.00000 1.91650 A25 1.90701 0.00000 0.00000 0.00000 0.00000 1.90701 A26 1.92868 -0.00000 0.00000 -0.00001 -0.00001 1.92868 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92622 0.00000 0.00000 0.00001 0.00001 1.92623 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91502 -0.00000 0.00000 -0.00001 -0.00001 1.91501 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16305 A42 1.93161 -0.00001 0.00000 -0.00002 -0.00002 1.93159 A43 2.11018 0.00000 0.00000 0.00001 0.00001 2.11019 A44 2.24109 0.00000 0.00000 0.00001 0.00001 2.24110 A45 1.98851 0.00001 0.00000 0.00002 0.00002 1.98853 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21066 -0.00001 0.00000 -0.00001 -0.00001 2.21065 A48 2.11823 -0.00002 0.00000 -0.00004 -0.00004 2.11818 A49 2.09343 -0.00002 0.00000 -0.00005 -0.00005 2.09339 A50 2.07152 0.00004 0.00000 0.00009 0.00009 2.07162 A51 2.11031 0.00001 0.00000 0.00003 0.00003 2.11034 A52 2.09627 0.00000 0.00000 0.00000 0.00000 2.09628 A53 2.07641 -0.00002 0.00000 -0.00003 -0.00003 2.07637 A54 2.09354 -0.00004 0.00000 -0.00009 -0.00009 2.09346 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09969 -0.00000 0.00000 -0.00001 -0.00001 2.09968 A59 2.08734 0.00001 0.00000 0.00002 0.00002 2.08736 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09477 A61 2.08864 0.00002 0.00000 0.00004 0.00004 2.08867 A62 2.09969 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10874 0.00001 0.00000 0.00003 0.00003 2.10877 A64 2.08064 0.00000 0.00000 0.00000 0.00000 2.08065 A65 2.09379 -0.00001 0.00000 -0.00003 -0.00003 2.09376 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13487 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A70 2.09005 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14453 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D2 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13276 D3 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D4 -3.10967 -0.00000 0.00000 -0.00000 -0.00000 -3.10967 D5 1.16500 0.00000 0.00000 0.00001 0.00001 1.16500 D6 -0.95056 0.00000 0.00000 0.00001 0.00001 -0.95055 D7 -3.04927 0.00000 0.00000 0.00001 0.00001 -3.04926 D8 0.01099 0.00000 0.00000 0.00000 0.00000 0.01099 D9 3.06139 -0.00000 0.00000 -0.00000 -0.00000 3.06138 D10 -0.01337 -0.00000 0.00000 -0.00000 -0.00000 -0.01337 D11 3.12861 0.00000 0.00000 0.00000 0.00000 3.12861 D12 -3.05261 0.00000 0.00000 0.00000 0.00000 -3.05261 D13 0.08937 0.00000 0.00000 0.00000 0.00000 0.08937 D14 -1.58735 0.00001 0.00000 0.00002 0.00002 -1.58733 D15 2.55712 0.00001 0.00000 0.00002 0.00002 2.55714 D16 0.50610 0.00001 0.00000 0.00002 0.00002 0.50612 D17 1.44235 0.00001 0.00000 0.00002 0.00002 1.44237 D18 -0.69636 0.00001 0.00000 0.00002 0.00002 -0.69634 D19 -2.74738 0.00001 0.00000 0.00002 0.00002 -2.74736 D20 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D21 3.12869 -0.00000 0.00000 -0.00000 -0.00000 3.12869 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D24 0.00917 0.00000 0.00000 0.00000 0.00000 0.00917 D25 -3.13284 -0.00000 0.00000 -0.00000 -0.00000 -3.13284 D26 -0.00682 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D27 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D28 0.01296 0.00000 0.00000 0.00000 0.00000 0.01296 D29 -3.13907 -0.00000 0.00000 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D103 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02599 0.00000 0.00000 0.00000 0.00000 -0.02599 D106 3.10585 0.00000 0.00000 0.00000 0.00000 3.10585 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D111 0.01288 0.00000 0.00000 0.00000 0.00000 0.01288 D112 -3.12682 -0.00000 0.00000 -0.00000 -0.00000 -3.12682 D113 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D116 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D122 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D123 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032670 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.634113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012243 7.923253 6.659691 2 9 0 -2.049701 10.792839 2.835711 3 9 0 2.376136 9.526999 -0.064853 4 8 0 1.080977 8.396569 4.428273 5 7 0 1.117214 11.147610 5.106013 6 7 0 2.114033 10.853310 5.984503 7 7 0 2.783395 12.457439 4.518959 8 7 0 -0.511832 7.354810 6.482386 9 7 0 3.779510 4.328202 12.021295 10 6 0 3.082584 11.666963 5.590349 11 6 0 1.542867 12.096818 4.238906 12 6 0 -0.119721 10.396080 5.122251 13 6 0 -0.069347 9.166187 4.162348 14 6 0 -1.364797 8.292800 4.346519 15 6 0 -1.340265 7.064148 3.417393 16 6 0 -1.495695 7.844172 5.779943 17 6 0 -2.217816 7.247573 8.039946 18 6 0 -0.891073 7.016450 7.770834 19 6 0 3.001314 4.782986 11.311505 20 6 0 0.107836 6.452245 8.693719 21 6 0 -0.130247 6.384943 10.077470 22 6 0 0.811644 5.837551 10.937169 23 6 0 2.026642 5.348210 10.427114 24 6 0 2.279071 5.420486 9.047297 25 6 0 1.328523 5.966702 8.194683 26 6 0 0.044724 9.656998 2.719600 27 6 0 1.171885 9.351002 1.951305 28 6 0 1.279324 9.837478 0.654100 29 6 0 0.299366 10.633120 0.072879 30 6 0 -0.830029 10.946813 0.828492 31 6 0 -0.934324 10.457138 2.122534 32 1 0 4.037130 11.696765 6.097099 33 1 0 0.922577 12.480497 3.441356 34 1 0 0.968950 8.013301 5.317961 35 1 0 -2.228769 8.914087 4.098547 36 1 0 -2.764102 7.040264 8.947992 37 1 0 -1.051618 6.781367 10.491110 38 1 0 0.620541 5.792877 12.003811 39 1 0 3.217565 5.046429 8.652863 40 1 0 1.521823 6.016714 7.129721 41 1 0 1.961698 8.745602 2.374645 42 1 0 0.425298 10.993855 -0.941173 43 1 0 -1.629043 11.562983 0.432376 44 1 0 -0.946812 11.053704 4.850214 45 1 0 -0.260295 10.057199 6.148906 46 1 0 -0.443496 6.472791 3.611958 47 1 0 -2.221568 6.438858 3.583439 48 1 0 -1.329198 7.377824 2.370798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876868 0.000000 3 F 8.765052 5.440925 0.000000 4 O 4.685905 4.252000 4.810768 0.000000 5 N 5.464687 3.912733 5.563194 2.833526 0.000000 6 N 5.943048 5.220654 6.198590 3.086200 1.360884 7 N 7.663615 5.381731 5.455701 4.404215 2.199192 8 N 2.570335 5.242454 7.478309 2.800300 4.351267 9 N 9.370117 12.654888 13.231475 9.027053 10.070416 10 C 7.232273 5.890031 6.087678 4.006535 2.089734 11 C 6.635351 4.071347 5.081403 3.733771 1.354272 12 C 4.104299 3.018361 5.821569 2.433377 1.447436 13 C 4.054903 2.885787 4.896918 1.409352 2.494888 14 C 2.863810 3.000305 5.914223 2.449339 3.858387 15 C 3.747808 3.839894 5.657147 2.942726 5.056214 16 C 1.755030 4.203578 7.210037 2.961653 4.265463 17 C 1.729959 6.299304 9.591035 5.024581 5.911064 18 C 2.560525 6.321311 8.852994 4.119032 5.310458 19 C 8.225783 11.552929 12.341719 8.007782 9.086605 20 C 4.004501 7.603419 9.555725 4.787633 5.994741 21 C 4.727950 8.692349 10.909684 6.117772 6.996752 22 C 6.104840 9.918457 11.709149 6.999061 7.892559 23 C 6.798138 10.192642 11.298929 6.795062 7.923018 24 C 6.321590 9.283547 9.995207 5.623868 7.048658 25 C 5.002653 7.963829 9.055007 4.489029 6.035423 26 C 5.279701 2.385422 3.633946 2.362639 3.011167 27 C 6.458661 3.638638 2.355014 2.656045 3.630836 28 C 7.625545 4.093233 1.347697 4.044743 4.643518 29 C 7.854695 3.629996 2.357000 4.958078 5.125038 30 C 6.921478 2.353770 3.618485 4.807713 4.704174 31 C 5.596795 1.365790 4.075411 3.691045 3.686015 32 H 8.015582 6.964427 6.740656 4.734460 3.132049 33 H 6.827075 3.471229 4.809313 4.204469 2.141391 34 H 4.202171 4.795795 5.765947 0.975187 3.144964 35 H 2.855704 2.270800 6.238166 3.366149 4.147193 36 H 2.465272 7.207786 10.669456 6.087040 6.833426 37 H 4.452833 8.700185 11.433126 6.626827 7.264102 38 H 6.804060 10.778862 12.754546 8.023715 8.746397 39 H 7.145583 9.726488 9.837789 5.799622 7.363153 40 H 4.941009 7.348856 8.050705 3.627104 5.530389 41 H 6.616492 4.527150 2.594897 2.261610 3.734055 42 H 8.889231 4.520053 2.593333 6.000563 6.088583 43 H 7.344408 2.558534 4.520391 5.773870 5.436667 44 H 4.164125 2.311415 6.126231 3.369025 2.081935 45 H 3.519637 3.836718 6.770723 2.741766 2.043074 46 H 4.241578 4.673893 5.549545 2.586757 5.149946 47 H 3.505984 4.421061 6.632159 3.931054 5.969760 48 H 4.639476 3.521022 4.927561 3.328662 5.260952 6 7 8 9 10 6 N 0.000000 7 N 2.273564 0.000000 8 N 4.402563 6.383603 0.000000 9 N 9.043987 11.106835 7.632528 0.000000 10 C 1.324945 1.364640 5.684208 9.782648 0.000000 11 C 2.218029 1.321887 5.633972 11.221388 2.093299 12 C 2.437662 3.611267 3.354555 9.980980 3.476927 13 C 3.306627 4.370086 2.976483 9.999142 4.269395 14 C 4.619682 5.880599 2.483808 10.054060 5.719378 15 C 5.734107 6.877907 3.188254 10.379048 6.743088 16 C 4.703923 6.417392 1.304181 8.896308 5.967438 17 C 5.999259 8.034436 2.312548 7.767998 7.322963 18 C 5.190678 7.326716 1.385067 6.863487 6.493977 19 C 8.124841 10.251019 6.502066 1.147266 8.951390 20 C 5.543830 7.787785 2.467510 5.391244 6.758203 21 C 6.461848 8.732787 3.743111 4.826473 7.639128 22 C 7.168191 9.428900 4.888636 3.501671 8.229685 23 C 7.074642 9.274703 5.102075 2.579608 8.027201 24 C 6.238872 8.383251 4.255528 3.505576 7.184330 25 C 5.420411 7.599820 2.871535 4.830629 6.507861 26 C 4.046331 4.310508 4.446165 11.351926 4.637860 27 C 4.405821 4.340479 5.229759 11.551317 4.717742 28 C 5.490160 4.905462 6.583373 12.876963 5.564649 29 C 6.187795 5.409821 7.244801 13.950916 6.265589 30 C 5.938071 5.381298 6.705986 13.796112 6.205033 31 C 4.936014 4.854430 5.367611 12.560635 5.442882 32 H 2.102949 2.154298 6.300323 9.458234 1.081130 33 H 3.245751 2.150442 6.130094 12.175276 3.153670 34 H 3.133871 4.866311 1.995547 8.149472 4.229763 35 H 5.116381 6.152550 3.325944 10.949872 6.165571 36 H 6.864240 8.929549 3.354233 7.721355 8.177032 37 H 6.849202 9.087998 4.085349 5.630212 8.060902 38 H 8.004409 10.252674 5.848764 3.482049 9.038752 39 H 6.485198 8.497101 4.893669 3.489694 7.295799 40 H 5.005487 7.063327 2.518987 5.645859 6.060607 41 H 4.182908 4.364745 4.992613 10.764558 4.486812 42 H 7.129977 6.125009 8.320462 14.956846 7.083433 43 H 6.733526 6.080282 7.453824 14.693453 6.986768 44 H 3.270404 3.999330 4.066327 10.908479 4.142453 45 H 2.509632 4.204988 2.734481 9.144746 3.752088 46 H 5.599900 6.859409 3.003662 9.651425 6.582301 47 H 6.637012 7.883411 3.487988 10.567177 7.713287 48 H 6.082246 6.879717 4.192108 11.337160 6.944497 11 12 13 14 15 11 C 0.000000 12 C 2.537127 0.000000 13 C 3.345698 1.560957 0.000000 14 C 4.789222 2.564324 1.573186 0.000000 15 C 5.857909 3.936754 2.566857 1.540604 0.000000 16 C 5.449097 2.972893 2.529586 1.507682 2.492837 17 C 7.218437 4.777870 4.830400 3.932117 4.708687 18 C 6.648964 4.362553 4.279926 3.685026 4.376813 19 C 10.278175 8.919336 8.930389 8.938274 9.293547 20 C 7.332522 5.325504 5.284903 4.945143 5.505546 21 C 8.337486 6.375227 6.536642 6.165049 6.803094 22 C 9.196731 7.447207 7.599616 7.362188 7.917214 23 C 9.169061 7.630821 7.630033 7.559504 7.963460 24 C 8.260511 6.776188 6.588480 6.604943 6.891809 25 C 7.298797 5.581813 5.333898 5.241476 5.581157 26 C 3.241210 2.519130 1.528211 2.548461 3.021255 27 C 3.593084 3.579851 2.542347 3.645765 3.700002 28 C 4.245575 4.715267 3.818030 4.797017 4.710563 29 C 4.587427 5.072276 4.360230 5.148839 5.158656 30 C 4.310924 4.386822 3.855368 4.439175 4.694447 31 C 3.647472 3.108956 2.564290 3.133014 3.654289 32 H 3.135964 4.463353 5.197138 6.620598 7.586721 33 H 1.080766 2.873428 3.533892 4.856769 5.870082 34 H 4.262494 2.627002 1.934592 2.543264 3.137757 35 H 4.937076 2.773509 2.175024 1.092673 2.162332 36 H 8.142127 5.735028 5.889282 4.969956 5.710990 37 H 8.606709 6.539054 6.834139 6.335496 7.085249 38 H 10.044109 8.312240 8.564094 8.296102 8.898734 39 H 8.485023 7.226442 6.923938 7.076833 7.228773 40 H 6.732379 5.089543 4.610456 4.610787 4.803129 41 H 3.857660 3.821744 2.738233 3.893442 3.849360 42 H 5.412828 6.117147 5.443434 6.201599 6.128369 43 H 4.983540 5.063067 4.699997 5.107293 5.406776 44 H 2.767723 1.091125 2.192220 2.837431 4.257269 45 H 3.325589 1.090239 2.185584 2.753476 4.193549 46 H 5.997365 4.216398 2.774401 2.168135 1.091675 47 H 6.827380 4.737647 3.522146 2.180240 1.093277 48 H 5.831594 4.259483 2.827564 2.177595 1.092647 16 17 18 19 20 16 C 0.000000 17 C 2.446427 0.000000 18 C 2.239271 1.373349 0.000000 19 C 7.758358 6.634501 5.716239 0.000000 20 C 3.605393 2.543349 1.472367 4.243989 0.000000 21 C 4.739466 3.041970 2.509627 3.727705 1.405696 22 C 5.995608 4.422634 3.783481 2.459043 2.430280 23 C 6.342939 5.227004 4.283913 1.432345 2.811648 24 C 5.549658 4.957317 3.771773 2.460626 2.429774 25 C 4.163180 3.773738 2.491631 3.730147 1.405299 26 C 3.876200 6.263426 5.776086 10.311074 6.779714 27 C 4.903569 7.279151 6.600973 10.574825 7.415871 28 C 6.160217 8.572534 7.957181 11.920295 8.801572 29 C 6.600838 9.015115 8.588129 12.954973 9.583073 30 C 5.881017 8.222858 7.977944 12.750118 9.107279 31 C 4.529831 6.853059 6.613886 11.494452 7.765677 32 H 6.749460 7.917974 6.999566 8.721427 7.048885 33 H 5.728223 7.641505 7.203438 11.203217 8.036849 34 H 2.513266 4.260401 3.235735 7.105492 3.817611 35 H 2.123490 4.279254 4.344669 9.820719 5.712792 36 H 3.505947 1.079793 2.212353 6.627331 2.942524 37 H 4.849933 2.754192 2.735131 4.592693 2.164086 38 H 6.886421 5.087695 4.658348 2.677171 3.413846 39 H 6.188364 5.896106 4.641106 2.680400 3.412975 40 H 3.777157 4.040844 2.689342 4.604161 2.152936 41 H 4.935808 7.197782 6.344062 9.831103 6.973305 42 H 7.667080 10.083709 9.667039 13.976369 10.656367 43 H 6.514891 8.766102 8.664209 13.629527 9.868444 44 H 3.386262 5.126059 4.983227 9.831474 6.087548 45 H 2.561218 3.911767 3.503525 8.068943 4.428011 46 H 2.772719 4.832761 4.218073 8.602627 5.111623 47 H 2.706738 4.529293 4.431490 9.473301 5.616162 48 H 3.444920 5.739847 5.429819 10.267559 6.549893 21 22 23 24 25 21 C 0.000000 22 C 1.387760 0.000000 23 C 2.418519 1.405643 0.000000 24 C 2.792176 2.428765 1.404577 0.000000 25 C 2.418227 2.793757 2.419432 1.388828 0.000000 26 C 8.054515 9.094217 9.049830 7.935999 6.726288 27 C 8.748007 9.655044 9.412348 8.187058 7.103365 28 C 10.134436 11.043535 10.780715 9.537037 8.476186 29 C 10.877657 11.886662 11.752615 10.565556 9.423287 30 C 10.336534 11.444868 11.473381 10.380537 9.149952 31 C 8.972754 10.103800 10.189922 9.145825 7.883875 32 H 7.837464 8.255933 7.943252 7.154448 6.676079 33 H 9.072057 10.016399 10.044366 9.116491 8.073935 34 H 5.149049 6.027780 5.858743 4.727267 3.548717 35 H 6.822601 8.091720 8.418715 7.550894 6.174118 36 H 2.939788 4.264891 5.291698 5.297842 4.297626 37 H 1.084977 2.135767 3.396133 3.876864 3.406219 38 H 2.150585 1.084546 2.158893 3.410332 3.878261 39 H 3.876721 3.410628 2.158086 1.084559 2.150653 40 H 3.399140 3.877256 3.402137 2.146162 1.083517 41 H 8.323609 9.115712 8.740066 7.461998 6.480435 42 H 11.956638 12.954990 12.793575 11.587427 10.466707 43 H 11.049268 12.210168 12.324051 11.279206 10.015936 44 H 7.056083 8.206792 8.514453 7.730134 6.499247 45 H 5.379218 6.471626 6.760748 6.028943 4.841664 46 H 6.473692 7.459064 7.335708 6.169492 4.939387 47 H 6.822681 7.977424 8.128511 7.151684 5.838635 48 H 7.862321 8.963167 8.960202 7.837501 6.555333 26 27 28 29 30 26 C 0.000000 27 C 1.398000 0.000000 28 C 2.413111 1.389584 0.000000 29 C 2.832453 2.435899 1.389670 0.000000 30 C 2.450532 2.795529 2.389646 1.394593 0.000000 31 C 1.398302 2.385158 2.727732 2.398760 1.387517 32 H 5.613150 5.558763 6.378768 7.168923 7.211787 33 H 3.043633 3.475075 3.857670 3.892022 3.500124 34 H 3.210516 3.628361 5.017525 5.901075 5.656602 35 H 2.760830 4.045491 5.002358 5.054953 4.096548 36 H 7.316398 8.353750 9.641699 10.052915 9.215641 37 H 8.358684 9.191043 10.561245 11.189312 10.524553 38 H 10.072714 10.677880 12.066845 12.879373 12.391729 39 H 8.156462 8.223444 9.523190 10.646274 10.602751 40 H 5.906154 6.168949 7.522681 8.520836 8.339219 41 H 2.150448 1.081449 2.148978 3.409429 3.876811 42 H 3.915774 3.409221 2.147432 1.083646 2.170202 43 H 3.415505 3.878815 3.388972 2.170863 1.083973 44 H 2.733761 3.973884 4.903292 4.955077 4.024837 45 H 3.466026 4.491070 5.710657 6.128868 5.424280 46 H 3.342729 3.694770 4.799808 5.512283 5.283366 47 H 4.029730 4.760249 5.691036 6.022539 5.463311 48 H 2.684019 3.213227 3.975090 4.304603 3.919893 31 32 33 34 35 31 C 0.000000 32 H 6.484535 0.000000 33 H 3.046531 4.167451 0.000000 34 H 4.450342 4.856819 4.845579 0.000000 35 H 2.821564 7.141358 4.804390 3.538897 0.000000 36 H 7.849204 8.721660 8.573843 5.297132 5.226367 37 H 9.141013 8.328495 9.277745 5.688746 6.840983 38 H 11.036873 9.023205 10.868814 7.053528 8.964024 39 H 9.442412 7.171512 9.364408 4.998017 8.084746 40 H 7.128951 6.297306 7.466166 2.752182 5.625809 41 H 3.373406 5.183960 4.020832 3.191383 4.534340 42 H 3.394546 7.942083 4.654455 6.953849 6.063686 43 H 2.135922 8.013270 4.050501 6.574097 4.562579 44 H 2.792183 5.177637 2.741392 3.623946 2.605069 45 H 4.101943 4.599861 3.821307 2.525674 3.063588 46 H 4.281859 7.317229 6.163424 2.697892 3.063314 47 H 4.465178 8.551922 6.812285 3.958136 2.528269 48 H 3.114440 7.831734 5.679248 3.790921 2.480816 36 37 38 39 40 36 H 0.000000 37 H 2.319664 0.000000 38 H 4.727559 2.462010 0.000000 39 H 6.312117 4.961359 4.304714 0.000000 40 H 4.766856 4.301886 4.961770 2.477288 0.000000 41 H 8.273467 8.877798 10.160616 7.394397 5.500097 42 H 11.117498 12.272874 13.952093 11.628163 9.545346 43 H 9.708711 11.152372 13.124514 11.555583 9.248972 44 H 6.016813 7.076974 9.017031 8.239510 6.054881 45 H 4.817243 5.496545 7.296590 6.593415 4.523656 46 H 5.846410 6.912870 8.486322 6.391291 4.055261 47 H 5.425354 7.014415 8.910530 7.564529 5.173713 48 H 6.740355 8.146919 9.955324 8.097704 5.712118 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.960189 2.535914 0.000000 44 H 4.462647 5.952011 4.499122 0.000000 45 H 4.571935 7.184469 6.067914 1.775086 0.000000 46 H 3.532927 6.475015 6.117623 4.771936 4.395185 47 H 4.927674 6.944495 6.044579 4.952426 4.849805 48 H 3.563823 5.207983 4.622006 4.450373 4.753494 46 47 48 46 H 0.000000 47 H 1.778625 0.000000 48 H 1.773142 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320789 0.0727534 0.0650948 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8422087167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7835630108 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000552 0.000232 -0.000354 Rot= 1.000000 -0.000001 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120210 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002086 0.000005419 -0.000022097 2 9 0.000001943 0.000001505 -0.000003219 3 9 0.000005355 -0.000000605 -0.000003320 4 8 0.000000982 0.000007747 0.000006292 5 7 -0.000001806 0.000010753 -0.000005736 6 7 0.000003820 -0.000004975 -0.000011032 7 7 0.000004878 0.000002654 0.000000050 8 7 -0.000007124 -0.000000563 0.000000704 9 7 0.027137867 -0.015855590 0.024749210 10 6 -0.000002067 0.000000471 -0.000001227 11 6 -0.000006493 0.000003189 0.000008116 12 6 -0.000004748 -0.000001901 -0.000001002 13 6 0.000001052 -0.000015148 0.000004610 14 6 -0.000006467 -0.000000465 -0.000005332 15 6 -0.000000919 0.000004047 -0.000003059 16 6 -0.000021978 0.000010488 0.000000141 17 6 0.000026299 -0.000001003 -0.000002966 18 6 -0.000037209 0.000006388 -0.000007186 19 6 -0.026548231 0.015513560 -0.024212017 20 6 0.000076335 -0.000039003 0.000069959 21 6 -0.000062415 0.000037611 -0.000128239 22 6 0.000403276 -0.000164548 -0.000155699 23 6 -0.000764151 0.000446416 -0.000701318 24 6 -0.000074379 -0.000029343 0.000460052 25 6 -0.000117316 0.000068427 -0.000039741 26 6 0.000016249 0.000002906 0.000003870 27 6 -0.000002319 -0.000001785 -0.000001951 28 6 -0.000004716 0.000001700 0.000003319 29 6 0.000001709 0.000000199 -0.000000177 30 6 -0.000000978 -0.000000878 -0.000000289 31 6 -0.000001244 -0.000000047 0.000001004 32 1 -0.000000425 0.000000739 0.000000608 33 1 -0.000001037 0.000000945 0.000001343 34 1 -0.000008969 -0.000012636 0.000006280 35 1 0.000004891 0.000004043 -0.000002306 36 1 0.000002960 0.000002090 -0.000001963 37 1 -0.000010863 0.000003773 -0.000010680 38 1 -0.000008432 0.000000510 0.000017764 39 1 0.000015237 -0.000004146 -0.000010538 40 1 -0.000011458 0.000004157 -0.000005412 41 1 0.000000174 0.000000742 0.000001485 42 1 0.000000197 -0.000000343 -0.000000412 43 1 0.000000175 0.000000006 -0.000000249 44 1 -0.000008945 -0.000010744 0.000001637 45 1 0.000011225 0.000004285 0.000002267 46 1 0.000003271 0.000002625 -0.000003229 47 1 0.000003649 -0.000002381 0.000004694 48 1 -0.000004771 -0.000001290 -0.000003014 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137867 RMS 0.004665071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004912 RMS 0.002481831 Search for a local minimum. Step number 238 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312011 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 -0.00002 0.00000 -0.00002 -0.00002 3.31650 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58097 -0.00000 0.00000 -0.00000 -0.00000 2.58097 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55920 -0.00000 0.00000 -0.00000 -0.00000 2.55920 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57879 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49801 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59524 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78237 0.00005 0.00000 0.00007 0.00007 2.78244 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65638 -0.00012 0.00000 -0.00014 -0.00014 2.65623 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04756 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86816 -0.00001 0.00000 -0.00001 -0.00001 1.86815 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10184 0.00000 0.00000 0.00001 0.00001 2.10184 A5 2.26490 -0.00000 0.00000 -0.00000 -0.00000 2.26489 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96724 0.00001 0.00000 0.00002 0.00002 1.96726 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95478 0.00000 0.00000 0.00000 0.00000 1.95478 A16 1.90927 -0.00000 0.00000 -0.00000 -0.00000 1.90927 A17 1.85682 0.00000 0.00000 0.00000 0.00000 1.85682 A18 1.92412 0.00000 0.00000 0.00000 0.00000 1.92412 A19 1.91594 -0.00000 0.00000 -0.00000 -0.00000 1.91594 A20 1.90115 0.00000 0.00000 0.00000 0.00000 1.90115 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A23 1.86773 0.00000 0.00000 0.00000 0.00000 1.86773 A24 1.91650 -0.00000 0.00000 -0.00000 -0.00000 1.91650 A25 1.90701 -0.00000 0.00000 -0.00000 -0.00000 1.90701 A26 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92623 -0.00001 0.00000 -0.00001 -0.00001 1.92622 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91501 0.00000 0.00000 0.00001 0.00001 1.91502 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16305 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93159 0.00001 0.00000 0.00002 0.00002 1.93161 A43 2.11019 -0.00001 0.00000 -0.00001 -0.00001 2.11018 A44 2.24110 -0.00001 0.00000 -0.00001 -0.00001 2.24109 A45 1.98853 -0.00002 0.00000 -0.00002 -0.00002 1.98851 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21065 0.00001 0.00000 0.00001 0.00001 2.21066 A48 2.11818 0.00003 0.00000 0.00004 0.00004 2.11823 A49 2.09339 0.00004 0.00000 0.00005 0.00005 2.09343 A50 2.07162 -0.00007 0.00000 -0.00009 -0.00009 2.07152 A51 2.11034 -0.00002 0.00000 -0.00003 -0.00003 2.11031 A52 2.09628 -0.00000 0.00000 -0.00000 -0.00000 2.09627 A53 2.07637 0.00003 0.00000 0.00003 0.00003 2.07641 A54 2.09346 0.00007 0.00000 0.00009 0.00009 2.09354 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 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-0.00000 -3.13998 D120 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D122 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032642 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.382790D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012791 7.923705 6.659081 2 9 0 -2.049764 10.793236 2.835125 3 9 0 2.376243 9.527047 -0.065032 4 8 0 1.080605 8.396735 4.427981 5 7 0 1.116972 11.147792 5.105699 6 7 0 2.113720 10.853435 5.984249 7 7 0 2.783267 12.457532 4.518753 8 7 0 -0.512408 7.355109 6.481958 9 7 0 3.796784 4.317557 12.037902 10 6 0 3.082342 11.667035 5.590158 11 6 0 1.542735 12.096979 4.238623 12 6 0 -0.120011 10.396332 5.121850 13 6 0 -0.069641 9.166433 4.161956 14 6 0 -1.365163 8.293137 4.346024 15 6 0 -1.340641 7.064483 3.416903 16 6 0 -1.496198 7.844530 5.779441 17 6 0 -2.218480 7.247976 8.039396 18 6 0 -0.891740 7.016770 7.770387 19 6 0 3.000705 4.782866 11.311695 20 6 0 0.107101 6.452499 8.693361 21 6 0 -0.131013 6.385180 10.077028 22 6 0 0.810907 5.837689 10.936760 23 6 0 2.025730 5.348365 10.426884 24 6 0 2.278204 5.420628 9.047306 25 6 0 1.327754 5.966906 8.194497 26 6 0 0.044589 9.657234 2.719216 27 6 0 1.171794 9.351152 1.951022 28 6 0 1.279386 9.837612 0.653823 29 6 0 0.299540 10.633323 0.072509 30 6 0 -0.829900 10.947103 0.828020 31 6 0 -0.934348 10.457445 2.122056 32 1 0 4.036857 11.696781 6.096969 33 1 0 0.922515 12.480695 3.441037 34 1 0 0.968465 8.013470 5.317665 35 1 0 -2.229074 8.914480 4.097980 36 1 0 -2.764837 7.040704 8.947406 37 1 0 -1.052384 6.781636 10.490648 38 1 0 0.619751 5.793008 12.003405 39 1 0 3.216727 5.046516 8.652959 40 1 0 1.521174 6.016891 7.129554 41 1 0 1.961524 8.745696 2.374437 42 1 0 0.425590 10.994042 -0.941534 43 1 0 -1.628833 11.563330 0.431828 44 1 0 -0.947041 11.054006 4.849751 45 1 0 -0.260681 10.057461 6.148495 46 1 0 -0.443924 6.473068 3.611537 47 1 0 -2.221997 6.439252 3.582887 48 1 0 -1.329476 7.378152 2.370305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876912 0.000000 3 F 8.765049 5.440927 0.000000 4 O 4.685878 4.252013 4.810764 0.000000 5 N 5.464675 3.912728 5.563186 2.833539 0.000000 6 N 5.943049 5.220652 6.198550 3.086207 1.360883 7 N 7.663607 5.381698 5.455685 4.404245 2.199196 8 N 2.570329 5.242477 7.478281 2.800267 4.351254 9 N 9.397144 12.680995 13.252839 9.051421 10.094005 10 C 7.232272 5.890013 6.087635 4.006554 2.089735 11 C 6.635333 4.071315 5.081411 3.733796 1.354271 12 C 4.104283 3.018376 5.821571 2.433376 1.447440 13 C 4.054890 2.885803 4.896920 1.409351 2.494892 14 C 2.863807 3.000331 5.914226 2.449332 3.858388 15 C 3.747808 3.839912 5.657148 2.942720 5.056215 16 C 1.755019 4.203606 7.210030 2.961636 4.265458 17 C 1.729974 6.299347 9.591007 5.024533 5.911040 18 C 2.560544 6.321355 8.852966 4.118996 5.310445 19 C 8.226410 11.553529 12.342087 8.008268 9.087085 20 C 4.004556 7.603486 9.555695 4.787612 5.994743 21 C 4.728008 8.692394 10.909585 6.117688 6.996718 22 C 6.104971 9.918537 11.709017 6.998976 7.892537 23 C 6.798191 10.192697 11.298874 6.795047 7.923017 24 C 6.321680 9.283718 9.995349 5.624022 7.048768 25 C 5.002688 7.963916 9.055040 4.489075 6.035452 26 C 5.279700 2.385424 3.633951 2.362639 3.011158 27 C 6.458652 3.638638 2.355018 2.656041 3.630828 28 C 7.625546 4.093231 1.347701 4.044738 4.643506 29 C 7.854712 3.629993 2.357002 4.958076 5.125024 30 C 6.921504 2.353766 3.618488 4.807715 4.704160 31 C 5.596817 1.365788 4.075415 3.691050 3.686003 32 H 8.015586 6.964409 6.740597 4.734476 3.132050 33 H 6.827049 3.471180 4.809354 4.204496 2.141389 34 H 4.202124 4.795811 5.765950 0.975195 3.144990 35 H 2.855711 2.270832 6.238177 3.366145 4.147193 36 H 2.465279 7.207829 10.669425 6.086990 6.833398 37 H 4.452912 8.700272 11.433073 6.626773 7.264097 38 H 6.804191 10.778958 12.754430 8.023642 8.746387 39 H 7.145674 9.726660 9.837934 5.799778 7.363260 40 H 4.941065 7.348959 8.050740 3.627155 5.530418 41 H 6.616468 4.527151 2.594901 2.261600 3.734050 42 H 8.889251 4.520050 2.593333 6.000561 6.088569 43 H 7.344446 2.558528 4.520393 5.773873 5.436652 44 H 4.164106 2.311432 6.126248 3.369025 2.081936 45 H 3.519619 3.836744 6.770718 2.741756 2.043080 46 H 4.241574 4.673905 5.549531 2.586747 5.149948 47 H 3.505985 4.421084 6.632164 3.931043 5.969759 48 H 4.639480 3.521033 4.927572 3.328668 5.260958 6 7 8 9 10 6 N 0.000000 7 N 2.273565 0.000000 8 N 4.402561 6.383601 0.000000 9 N 9.066263 11.127623 7.659267 0.000000 10 C 1.324946 1.364639 5.684209 9.802992 0.000000 11 C 2.218025 1.321889 5.633959 11.244061 2.093296 12 C 2.437669 3.611273 3.354534 10.006226 3.476933 13 C 3.306628 4.370094 2.976465 10.024538 4.269399 14 C 4.619690 5.880603 2.483808 10.080472 5.719384 15 C 5.734112 6.877912 3.188259 10.404824 6.743093 16 C 4.703931 6.417394 1.304187 8.923201 5.967445 17 C 5.999244 8.034418 2.312526 7.794793 7.322948 18 C 5.190672 7.326711 1.385069 6.890551 6.493973 19 C 8.125284 10.251431 6.502673 1.173725 8.951784 20 C 5.543830 7.787788 2.467550 5.418273 6.758204 21 C 6.461809 8.732749 3.743094 4.852595 7.639087 22 C 7.168152 9.428856 4.888660 3.526864 8.229632 23 C 7.074641 9.274703 5.102118 2.606641 8.027200 24 C 6.238972 8.383370 4.255672 3.530795 7.184435 25 C 5.420434 7.599858 2.871601 4.856771 6.507890 26 C 4.046312 4.310494 4.446150 11.376688 4.637840 27 C 4.405791 4.340471 5.229733 11.574662 4.717714 28 C 5.490123 4.905438 6.583350 12.899828 5.564606 29 C 6.187759 5.409781 7.244789 13.974628 6.265541 30 C 5.938044 5.381253 6.705985 13.820946 6.204990 31 C 4.935996 4.854397 5.367612 12.585938 5.442852 32 H 2.102949 2.154297 6.300329 9.476564 1.081130 33 H 3.245747 2.150444 6.130076 12.198538 3.153668 34 H 3.133903 4.866359 1.995495 8.174396 4.229807 35 H 5.116387 6.152546 3.325947 10.976567 6.165573 36 H 6.864222 8.929526 3.354210 7.747358 8.177014 37 H 6.849190 9.087989 4.085345 5.655096 8.060886 38 H 8.004380 10.252643 5.848788 3.503097 9.038710 39 H 6.485287 8.497217 4.893802 3.510795 7.295895 40 H 5.005497 7.063357 2.519061 5.670804 6.060620 41 H 4.182878 4.364754 4.992574 10.786990 4.486794 42 H 7.129938 6.124964 8.320450 14.980192 7.083379 43 H 6.733501 6.080229 7.453831 14.718678 6.986723 44 H 3.270409 3.999331 4.066305 10.934035 4.142456 45 H 2.509648 4.204999 2.734459 9.170312 3.752102 46 H 5.599904 6.859418 3.003664 9.676438 6.582309 47 H 6.637017 7.883414 3.487994 10.593139 7.713292 48 H 6.082251 6.879723 4.192114 11.362579 6.944502 11 12 13 14 15 11 C 0.000000 12 C 2.537128 0.000000 13 C 3.345704 1.560956 0.000000 14 C 4.789219 2.564320 1.573182 0.000000 15 C 5.857909 3.936750 2.566854 1.540604 0.000000 16 C 5.449088 2.972879 2.529575 1.507681 2.492841 17 C 7.218411 4.777844 4.830375 3.932113 4.708685 18 C 6.648951 4.362539 4.279915 3.685038 4.376827 19 C 10.278632 8.919868 8.930926 8.938869 9.294127 20 C 7.332523 5.325513 5.284913 4.945185 5.505587 21 C 8.337449 6.375205 6.536605 6.165049 6.803081 22 C 9.196702 7.447215 7.599597 7.362222 7.917224 23 C 9.169059 7.630829 7.630042 7.559543 7.963501 24 C 8.260630 6.776302 6.588632 6.605111 6.892005 25 C 7.298832 5.581845 5.333954 5.241555 5.581255 26 C 3.241203 2.519129 1.528213 2.548463 3.021256 27 C 3.593088 3.579849 2.542345 3.645762 3.699999 28 C 4.245572 4.715268 3.818030 4.797019 4.710563 29 C 4.587410 5.072281 4.360234 5.148847 5.158661 30 C 4.310896 4.386829 3.855374 4.439188 4.694456 31 C 3.647447 3.108962 2.564298 3.133027 3.654298 32 H 3.135962 4.463360 5.197140 6.620606 7.586728 33 H 1.080766 2.873424 3.533897 4.856759 5.870078 34 H 4.262530 2.627004 1.934593 2.543249 3.137744 35 H 4.937066 2.773507 2.175023 1.092673 2.162329 36 H 8.142096 5.734999 5.889255 4.969949 5.710986 37 H 8.606703 6.539062 6.834133 6.335525 7.085264 38 H 10.044092 8.312257 8.564086 8.296144 8.898752 39 H 8.485143 7.226554 6.924091 7.077002 7.228975 40 H 6.732416 5.089584 4.610525 4.610887 4.803250 41 H 3.857677 3.821736 2.738225 3.893432 3.849352 42 H 5.412809 6.117153 5.443438 6.201608 6.128375 43 H 4.983504 5.063076 4.700006 5.107309 5.406788 44 H 2.767717 1.091125 2.192219 2.837421 4.257261 45 H 3.325591 1.090239 2.185580 2.753474 4.193546 46 H 5.997368 4.216392 2.774394 2.168134 1.091675 47 H 6.827377 4.737640 3.522141 2.180237 1.093276 48 H 5.831598 4.259486 2.827569 2.177599 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446419 0.000000 18 C 2.239290 1.373339 0.000000 19 C 7.758979 6.635103 5.716845 0.000000 20 C 3.605447 2.543380 1.472402 4.244560 0.000000 21 C 4.739481 3.042019 2.509622 3.728199 1.405619 22 C 5.995672 4.422761 3.783538 2.459358 2.430262 23 C 6.342991 5.227039 4.283944 1.432919 2.811645 24 C 5.549806 4.957343 3.771835 2.460935 2.429758 25 C 4.163252 3.773721 2.491633 3.730635 1.405225 26 C 3.876196 6.263412 5.776079 10.311585 6.779723 27 C 4.903559 7.279122 6.600949 10.575271 7.415855 28 C 6.160211 8.572513 7.957162 11.920723 8.801558 29 C 6.600842 9.015114 8.588127 12.955440 9.583079 30 C 5.881028 8.222873 7.977957 12.750639 9.107306 31 C 4.529841 6.853072 6.613902 11.494996 7.765710 32 H 6.749472 7.917963 6.999565 8.721766 7.048882 33 H 5.728205 7.641473 7.203421 11.203692 8.036850 34 H 2.513233 4.260331 3.235679 7.105997 3.817578 35 H 2.123490 4.279265 4.344690 9.821329 5.712844 36 H 3.505935 1.079791 2.212337 6.627908 2.942542 37 H 4.849968 2.754249 2.735126 4.593118 2.164019 38 H 6.886487 5.087813 4.658394 2.677274 3.413814 39 H 6.188509 5.896131 4.641157 2.680495 3.412945 40 H 3.777248 4.040841 2.689346 4.604577 2.152870 41 H 4.935787 7.197733 6.344019 9.831505 6.973266 42 H 7.667085 10.083711 9.667037 13.976821 10.656371 43 H 6.514908 8.766131 8.664235 13.630070 9.868485 44 H 3.386242 5.126037 4.983216 9.832020 6.087563 45 H 2.561204 3.911738 3.503508 8.069487 4.428019 46 H 2.772723 4.832749 4.218078 8.603178 5.111652 47 H 2.706740 4.529296 4.431509 9.473896 5.616211 48 H 3.444926 5.739849 5.429834 10.268126 6.549933 21 22 23 24 25 21 C 0.000000 22 C 1.387840 0.000000 23 C 2.418455 1.405420 0.000000 24 C 2.791955 2.428361 1.404350 0.000000 25 C 2.418031 2.793534 2.419362 1.388906 0.000000 26 C 8.054475 9.094185 9.049830 7.936157 6.726347 27 C 8.747930 9.654955 9.412319 8.187210 7.103410 28 C 10.134363 11.043444 10.780681 9.537187 8.476230 29 C 10.877614 11.886612 11.752599 10.565712 9.423341 30 C 10.336524 11.444867 11.473390 10.380699 9.150018 31 C 8.972751 10.103814 10.189942 9.145988 7.883945 32 H 7.837418 8.255864 7.943248 7.154540 6.676102 33 H 9.072023 10.016379 10.044365 9.116616 8.073974 34 H 5.148953 6.027693 5.858730 4.727417 3.548757 35 H 6.822626 8.091788 8.418762 7.551052 6.174193 36 H 2.939862 4.265058 5.291729 5.297819 4.297582 37 H 1.084981 2.135862 3.396044 3.876648 3.406046 38 H 2.150637 1.084559 2.158681 3.409935 3.878052 39 H 3.876514 3.410231 2.157869 1.084571 2.150704 40 H 3.398965 3.877037 3.402042 2.146252 1.083520 41 H 8.323500 9.115580 8.740016 7.462141 6.480466 42 H 11.956593 12.954934 12.793554 11.587581 10.466760 43 H 11.049280 12.210196 12.324072 11.279370 10.016007 44 H 7.056080 8.206828 8.514465 7.730241 6.499277 45 H 5.379203 6.471650 6.760759 6.029034 4.841682 46 H 6.473655 7.459035 7.335741 6.169700 4.939490 47 H 6.822683 7.977459 8.128562 7.151873 5.838732 48 H 7.862308 8.963170 8.960240 7.837704 6.555433 26 27 28 29 30 26 C 0.000000 27 C 1.397999 0.000000 28 C 2.413112 1.389584 0.000000 29 C 2.832456 2.435898 1.389669 0.000000 30 C 2.450534 2.795528 2.389645 1.394593 0.000000 31 C 1.398304 2.385157 2.727732 2.398761 1.387517 32 H 5.613126 5.558727 6.378715 7.168864 7.211738 33 H 3.043635 3.475101 3.857694 3.892025 3.500102 34 H 3.210521 3.628363 5.017528 5.901080 5.656609 35 H 2.760836 4.045494 5.002368 5.054970 4.096570 36 H 7.316382 8.353719 9.641678 10.052915 9.215658 37 H 8.358682 9.191007 10.561216 11.189317 10.524590 38 H 10.072696 10.677806 12.066770 12.879342 12.391747 39 H 8.156623 8.223601 9.523344 10.646432 10.602914 40 H 5.906224 6.169000 7.522730 8.520899 8.339297 41 H 2.150446 1.081449 2.148978 3.409428 3.876809 42 H 3.915776 3.409221 2.147431 1.083647 2.170202 43 H 3.415507 3.878814 3.388971 2.170863 1.083973 44 H 2.733767 3.973891 4.903306 4.955096 4.024857 45 H 3.466025 4.491062 5.710653 6.128872 5.424291 46 H 3.342723 3.694756 4.799795 5.512275 5.283364 47 H 4.029733 4.760249 5.691042 6.022552 5.463328 48 H 2.684028 3.213235 3.975100 4.304613 3.919903 31 32 33 34 35 31 C 0.000000 32 H 6.484503 0.000000 33 H 3.046505 4.167449 0.000000 34 H 4.450351 4.856864 4.845611 0.000000 35 H 2.821583 7.141362 4.804371 3.538884 0.000000 36 H 7.849217 8.721645 8.573807 5.297059 5.226376 37 H 9.141052 8.328472 9.277743 5.688673 6.841040 38 H 11.036903 9.023144 10.868807 7.053451 8.964102 39 H 9.442577 7.171591 9.364538 4.998169 8.084907 40 H 7.129035 6.297305 7.466212 2.752228 5.625906 41 H 3.373404 5.183933 4.020870 3.191381 4.534336 42 H 3.394547 7.942016 4.654460 6.953854 6.063705 43 H 2.135922 8.013219 4.050466 6.574105 4.562605 44 H 2.792197 5.177641 2.741379 3.623943 2.605060 45 H 4.101954 4.599876 3.821302 2.525663 3.063591 46 H 4.281860 7.317237 6.163425 2.697879 3.063312 47 H 4.465192 8.551929 6.812277 3.958114 2.528265 48 H 3.114450 7.831738 5.679250 3.790922 2.480815 36 37 38 39 40 36 H 0.000000 37 H 2.319743 0.000000 38 H 4.727717 2.462083 0.000000 39 H 6.312099 4.961155 4.304303 0.000000 40 H 4.766830 4.301743 4.961563 2.477356 0.000000 41 H 8.273415 8.877728 10.160499 7.394546 5.500129 42 H 11.117501 12.272879 13.952056 11.628319 9.545407 43 H 9.708744 11.152433 13.124562 11.555748 9.249058 44 H 6.016788 7.077002 9.017078 8.239617 6.054925 45 H 4.817211 5.496555 7.296621 6.593502 4.523681 46 H 5.846395 6.912858 8.486302 6.391507 4.055386 47 H 5.425356 7.014442 8.910571 7.564726 5.173835 48 H 6.740355 8.146937 9.955339 8.097915 5.712240 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.462648 5.952032 4.499144 0.000000 45 H 4.571918 7.184474 6.067929 1.775086 0.000000 46 H 3.532908 6.475007 6.117624 4.771927 4.395180 47 H 4.927666 6.944509 6.044600 4.952414 4.849798 48 H 3.563829 5.207993 4.622015 4.450372 4.753498 46 47 48 46 H 0.000000 47 H 1.778625 0.000000 48 H 1.773143 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319374 0.0727010 0.0650439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9700961276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9114645966 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000519 -0.000242 0.000369 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157209 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000487 -0.000010067 0.000010419 2 9 -0.000000838 -0.000000431 0.000001888 3 9 -0.000002162 0.000001091 0.000002433 4 8 -0.000003721 -0.000001828 0.000019312 5 7 -0.000008333 0.000007826 -0.000006458 6 7 0.000005161 -0.000009449 -0.000006368 7 7 -0.000003404 -0.000001516 -0.000000275 8 7 0.000000897 -0.000011463 -0.000004668 9 7 -0.015868006 0.009273095 -0.014472557 10 6 0.000000497 -0.000000230 0.000001159 11 6 -0.000003143 0.000009143 0.000003778 12 6 0.000001490 0.000002429 -0.000002871 13 6 0.000005703 -0.000006033 0.000002325 14 6 -0.000007411 0.000003495 -0.000008271 15 6 -0.000002566 -0.000001632 -0.000000330 16 6 0.000009515 0.000001402 0.000001678 17 6 -0.000012323 0.000010924 0.000004553 18 6 0.000021304 -0.000008152 0.000002658 19 6 0.015522716 -0.009071571 0.014159498 20 6 -0.000044161 0.000025403 -0.000040587 21 6 0.000030023 -0.000036413 0.000072519 22 6 -0.000235890 0.000097924 0.000091318 23 6 0.000446530 -0.000261523 0.000410345 24 6 0.000043283 0.000016964 -0.000268699 25 6 0.000075851 -0.000023126 0.000025632 26 6 0.000013071 0.000002357 0.000000763 27 6 -0.000000853 -0.000003702 -0.000000576 28 6 0.000003506 -0.000000302 -0.000001564 29 6 0.000000026 0.000000754 0.000000484 30 6 -0.000000033 -0.000001250 -0.000000662 31 6 0.000001246 -0.000000314 -0.000000836 32 1 -0.000000748 0.000000671 0.000000656 33 1 -0.000000891 0.000001546 0.000001071 34 1 -0.000000643 -0.000002869 -0.000008782 35 1 0.000004246 0.000005492 -0.000002031 36 1 -0.000001374 0.000003180 0.000002032 37 1 0.000004303 -0.000006304 0.000006050 38 1 0.000004027 -0.000000766 -0.000010453 39 1 -0.000008639 0.000003344 0.000006604 40 1 0.000006475 -0.000003988 0.000003299 41 1 0.000001047 0.000001098 -0.000000070 42 1 0.000000167 -0.000000410 -0.000000009 43 1 0.000000365 -0.000000067 -0.000000081 44 1 -0.000009648 -0.000011092 0.000001151 45 1 0.000012289 0.000006977 0.000004520 46 1 0.000003307 0.000002870 -0.000004210 47 1 0.000003263 -0.000003867 0.000002896 48 1 -0.000005036 0.000000380 0.000001323 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868006 RMS 0.002727923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393059 RMS 0.001451265 Search for a local minimum. Step number 239 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311987 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00001 0.00000 0.00002 0.00002 3.31653 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58097 0.00000 0.00000 0.00000 0.00000 2.58097 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55920 0.00000 0.00000 0.00000 0.00000 2.55920 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57879 0.00000 0.00000 0.00000 0.00000 2.57880 R12 2.49801 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59524 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78244 -0.00003 0.00000 -0.00007 -0.00007 2.78237 R32 2.70782 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65623 0.00007 0.00000 0.00015 0.00015 2.65638 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86815 0.00000 0.00000 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0.00164 D121 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D122 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032669 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.634017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012244 7.923260 6.659700 2 9 0 -2.049673 10.792858 2.835726 3 9 0 2.376140 9.526957 -0.064848 4 8 0 1.080983 8.396560 4.428287 5 7 0 1.117220 11.147633 5.105989 6 7 0 2.114086 10.853331 5.984425 7 7 0 2.783352 12.457504 4.518885 8 7 0 -0.511834 7.354813 6.482399 9 7 0 3.779496 4.328174 12.021301 10 6 0 3.082605 11.667009 5.590243 11 6 0 1.542817 12.096869 4.238882 12 6 0 -0.119700 10.396080 5.122263 13 6 0 -0.069335 9.166186 4.162362 14 6 0 -1.364792 8.292811 4.346533 15 6 0 -1.340274 7.064161 3.417405 16 6 0 -1.495693 7.844182 5.779956 17 6 0 -2.217824 7.247570 8.039953 18 6 0 -0.891080 7.016445 7.770844 19 6 0 3.001300 4.782962 11.311512 20 6 0 0.107826 6.452234 8.693729 21 6 0 -0.130281 6.384875 10.077473 22 6 0 0.811608 5.837479 10.937171 23 6 0 2.026630 5.348189 10.427122 24 6 0 2.279082 5.420521 9.047313 25 6 0 1.328536 5.966741 8.194699 26 6 0 0.044740 9.656994 2.719612 27 6 0 1.171895 9.350983 1.951315 28 6 0 1.279334 9.837452 0.654107 29 6 0 0.299382 10.633101 0.072885 30 6 0 -0.830007 10.946809 0.828502 31 6 0 -0.934303 10.457142 2.122547 32 1 0 4.037174 11.696817 6.096950 33 1 0 0.922482 12.480556 3.441372 34 1 0 0.968945 8.013282 5.317970 35 1 0 -2.228758 8.914107 4.098562 36 1 0 -2.764113 7.040263 8.947997 37 1 0 -1.051672 6.781255 10.491111 38 1 0 0.620486 5.792761 12.003807 39 1 0 3.217594 5.046504 8.652883 40 1 0 1.521855 6.016793 7.129743 41 1 0 1.961703 8.745576 2.374655 42 1 0 0.425314 10.993829 -0.941169 43 1 0 -1.629017 11.562985 0.432385 44 1 0 -0.946809 11.053690 4.850249 45 1 0 -0.260238 10.057197 6.148923 46 1 0 -0.443504 6.472801 3.611960 47 1 0 -2.221577 6.438873 3.583460 48 1 0 -1.329217 7.377838 2.370810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876875 0.000000 3 F 8.765049 5.440925 0.000000 4 O 4.685907 4.252000 4.810769 0.000000 5 N 5.464712 3.912694 5.563185 2.833548 0.000000 6 N 5.943112 5.220619 6.198520 3.086193 1.360884 7 N 7.663641 5.381654 5.455689 4.404263 2.199192 8 N 2.570334 5.242454 7.478306 2.800300 4.351300 9 N 9.370119 12.654886 13.231468 9.027048 10.070466 10 C 7.232329 5.889973 6.087608 4.006553 2.089734 11 C 6.635356 4.071275 5.081434 3.733825 1.354273 12 C 4.104310 3.018358 5.821574 2.433376 1.447436 13 C 4.054908 2.885787 4.896918 1.409352 2.494890 14 C 2.863810 3.000306 5.914218 2.449340 3.858390 15 C 3.747801 3.839894 5.657137 2.942730 5.056218 16 C 1.755030 4.203579 7.210033 2.961654 4.265483 17 C 1.729959 6.299311 9.591033 5.024583 5.911105 18 C 2.560526 6.321315 8.852992 4.119033 5.310503 19 C 8.225786 11.552928 12.341714 8.007777 9.086656 20 C 4.004502 7.603422 9.555723 4.787633 5.994792 21 C 4.727950 8.692369 10.909698 6.117789 6.996841 22 C 6.104841 9.918474 11.709161 6.999073 7.892644 23 C 6.798140 10.192642 11.298925 6.795059 7.923070 24 C 6.321593 9.283531 9.995185 5.623846 7.048672 25 C 5.002656 7.963812 9.054985 4.489005 6.035432 26 C 5.279704 2.385422 3.633946 2.362639 3.011148 27 C 6.458661 3.638638 2.355013 2.656046 3.630828 28 C 7.625544 4.093233 1.347697 4.044744 4.643502 29 C 7.854695 3.629996 2.357000 4.958078 5.125010 30 C 6.921479 2.353770 3.618485 4.807714 4.704139 31 C 5.596799 1.365790 4.075411 3.691045 3.685980 32 H 8.015654 6.964368 6.740555 4.734468 3.132049 33 H 6.827053 3.471144 4.809413 4.204539 2.141391 34 H 4.202168 4.795794 5.765947 0.975187 3.145009 35 H 2.855706 2.270800 6.238162 3.366149 4.147182 36 H 2.465271 7.207792 10.669454 6.087042 6.833467 37 H 4.452834 8.700223 11.433156 6.626859 7.264220 38 H 6.804060 10.778888 12.754568 8.023735 8.746502 39 H 7.145586 9.726460 9.837751 5.799586 7.363139 40 H 4.941013 7.348823 8.050665 3.627054 5.530355 41 H 6.616492 4.527150 2.594897 2.261611 3.734061 42 H 8.889230 4.520054 2.593333 6.000564 6.088555 43 H 7.344410 2.558534 4.520391 5.773870 5.436626 44 H 4.164100 2.311416 6.126262 3.369026 2.081933 45 H 3.519675 3.836737 6.770716 2.741747 2.043075 46 H 4.241578 4.673887 5.549521 2.586755 5.149956 47 H 3.505968 4.421069 6.632151 3.931053 5.969765 48 H 4.639465 3.521018 4.927558 3.328675 5.260952 6 7 8 9 10 6 N 0.000000 7 N 2.273565 0.000000 8 N 4.402620 6.383658 0.000000 9 N 9.044066 11.106960 7.632528 0.000000 10 C 1.324945 1.364640 5.684274 9.782773 0.000000 11 C 2.218029 1.321887 5.634009 11.221470 2.093299 12 C 2.437663 3.611267 3.354555 9.980978 3.476927 13 C 3.306614 4.370092 2.976483 9.999139 4.269389 14 C 4.619691 5.880601 2.483808 10.054059 5.719385 15 C 5.734109 6.877914 3.188256 10.379050 6.743092 16 C 4.703966 6.417419 1.304181 8.896309 5.967480 17 C 5.999346 8.034493 2.312548 7.768001 7.323050 18 C 5.190762 7.326787 1.385067 6.863488 6.494069 19 C 8.124924 10.251141 6.502066 1.147266 8.951516 20 C 5.543921 7.787877 2.467510 5.391245 6.758314 21 C 6.461991 8.732925 3.743116 4.826473 7.639294 22 C 7.168327 9.429046 4.888639 3.501671 8.229853 23 C 7.074729 9.274818 5.102076 2.579608 8.027326 24 C 6.238904 8.383321 4.255524 3.505577 7.184399 25 C 5.420439 7.599876 2.871529 4.830630 6.507919 26 C 4.046284 4.310480 4.446164 11.351922 4.637812 27 C 4.405764 4.340471 5.229757 11.551312 4.717690 28 C 5.490092 4.905431 6.583370 12.876958 5.564576 29 C 6.187726 5.409757 7.244798 13.950911 6.265504 30 C 5.938011 5.381217 6.705984 13.796108 6.204950 31 C 4.935964 4.854363 5.367610 12.560632 5.442816 32 H 2.102949 2.154299 6.300400 9.458394 1.081130 33 H 3.245752 2.150442 6.130118 12.175346 3.153670 34 H 3.133910 4.866387 1.995541 8.149470 4.229824 35 H 5.116382 6.152526 3.325944 10.949871 6.165562 36 H 6.864334 8.929608 3.354233 7.721362 8.177127 37 H 6.849382 9.088162 4.085360 5.630210 8.061100 38 H 8.004572 10.252846 5.848769 3.482049 9.038950 39 H 6.485186 8.497143 4.893662 3.489695 7.295826 40 H 5.005456 7.063336 2.518976 5.645858 6.060605 41 H 4.182857 4.364773 4.992611 10.764552 4.486781 42 H 7.129905 6.124939 8.320459 14.956841 7.083340 43 H 6.733467 6.080184 7.453823 14.693450 6.986680 44 H 3.270410 3.999325 4.066302 10.908460 4.142454 45 H 2.509643 4.204990 2.734481 9.144724 3.752095 46 H 5.599902 6.859431 3.003670 9.651433 6.582313 47 H 6.637021 7.883417 3.487982 10.567170 7.713296 48 H 6.082237 6.879714 4.192112 11.337167 6.944488 11 12 13 14 15 11 C 0.000000 12 C 2.537126 0.000000 13 C 3.345712 1.560956 0.000000 14 C 4.789221 2.564323 1.573186 0.000000 15 C 5.857917 3.936753 2.566858 1.540604 0.000000 16 C 5.449110 2.972894 2.529587 1.507682 2.492837 17 C 7.218466 4.777881 4.830404 3.932117 4.708681 18 C 6.649008 4.362560 4.279929 3.685026 4.376811 19 C 10.278254 8.919335 8.930387 8.938274 9.293549 20 C 7.332582 5.325510 5.284904 4.945143 5.505546 21 C 8.337582 6.375263 6.536662 6.165056 6.803088 22 C 9.196831 7.447236 7.599631 7.362193 7.917210 23 C 9.169136 7.630822 7.630032 7.559504 7.963462 24 C 8.260551 6.776161 6.588461 6.604938 6.891817 25 C 7.298827 5.581782 5.333877 5.241470 5.581166 26 C 3.241204 2.519131 1.528211 2.548460 3.021252 27 C 3.593110 3.579855 2.542347 3.645762 3.699996 28 C 4.245586 4.715271 3.818030 4.797013 4.710553 29 C 4.587404 5.072280 4.360230 5.148834 5.158645 30 C 4.310874 4.386824 3.855368 4.439171 4.694438 31 C 3.647424 3.108956 2.564290 3.133012 3.654284 32 H 3.135964 4.463354 5.197127 6.620608 7.586725 33 H 1.080766 2.873427 3.533918 4.856763 5.870092 34 H 4.262563 2.627009 1.934592 2.543257 3.137749 35 H 4.937048 2.773506 2.175023 1.092673 2.162332 36 H 8.142154 5.735039 5.889286 4.969955 5.710984 37 H 8.606828 6.539117 6.834175 6.335509 7.085241 38 H 10.044229 8.312284 8.564118 8.296109 8.898726 39 H 8.485041 7.226394 6.923906 7.076823 7.228785 40 H 6.732372 5.089482 4.610414 4.610775 4.803146 41 H 3.857716 3.821747 2.738233 3.893439 3.849355 42 H 5.412803 6.117152 5.443434 6.201594 6.128357 43 H 4.983471 5.063068 4.699997 5.107289 5.406768 44 H 2.767712 1.091125 2.192218 2.837409 4.257253 45 H 3.325587 1.090240 2.185582 2.753489 4.193558 46 H 5.997387 4.216395 2.774396 2.168135 1.091675 47 H 6.827383 4.737646 3.522146 2.180241 1.093277 48 H 5.831598 4.259485 2.827570 2.177595 1.092647 16 17 18 19 20 16 C 0.000000 17 C 2.446426 0.000000 18 C 2.239272 1.373349 0.000000 19 C 7.758359 6.634504 5.716240 0.000000 20 C 3.605394 2.543350 1.472367 4.243990 0.000000 21 C 4.739470 3.041967 2.509628 3.727705 1.405696 22 C 5.995612 4.422633 3.783482 2.459043 2.430281 23 C 6.342940 5.227007 4.283914 1.432345 2.811649 24 C 5.549656 4.957322 3.771774 2.460626 2.429775 25 C 4.163177 3.773743 2.491632 3.730147 1.405299 26 C 3.876200 6.263429 5.776088 10.311071 6.779715 27 C 4.903567 7.279152 6.600973 10.574821 7.415870 28 C 6.160214 8.572533 7.957180 11.920290 8.801571 29 C 6.600835 9.015115 8.588129 12.954969 9.583073 30 C 5.881015 8.222860 7.977945 12.750115 9.107279 31 C 4.529831 6.853063 6.613889 11.494450 7.765678 32 H 6.749511 7.918083 6.999677 8.721587 7.049020 33 H 5.728221 7.641506 7.203461 11.203283 8.036889 34 H 2.513259 4.260399 3.235733 7.105489 3.817610 35 H 2.123490 4.279255 4.344670 9.820719 5.712793 36 H 3.505946 1.079793 2.212354 6.627337 2.942527 37 H 4.849943 2.754185 2.735134 4.592692 2.164087 38 H 6.886426 5.087692 4.658349 2.677171 3.413846 39 H 6.188359 5.896113 4.641106 2.680400 3.412975 40 H 3.777151 4.040852 2.689343 4.604160 2.152936 41 H 4.935806 7.197782 6.344061 9.831098 6.973304 42 H 7.667077 10.083708 9.667039 13.976364 10.656366 43 H 6.514890 8.766104 8.664211 13.629525 9.868445 44 H 3.386233 5.126035 4.983204 9.831456 6.087528 45 H 2.561234 3.911794 3.503535 8.068923 4.428009 46 H 2.772724 4.832764 4.218079 8.602636 5.111630 47 H 2.706732 4.529276 4.431478 9.473293 5.616151 48 H 3.444919 5.739840 5.429819 10.267566 6.549896 21 22 23 24 25 21 C 0.000000 22 C 1.387760 0.000000 23 C 2.418519 1.405643 0.000000 24 C 2.792175 2.428765 1.404577 0.000000 25 C 2.418227 2.793756 2.419432 1.388828 0.000000 26 C 8.054533 9.094232 9.049828 7.935980 6.726268 27 C 8.748023 9.655057 9.412345 8.187037 7.103343 28 C 10.134453 11.043548 10.780712 9.537016 8.476164 29 C 10.877675 11.886676 11.752612 10.565536 9.423266 30 C 10.336553 11.444883 11.473379 10.380518 9.149932 31 C 8.972773 10.103816 10.189921 9.145807 7.883856 32 H 7.837664 8.256140 7.943409 7.154538 6.676155 33 H 9.072127 10.016475 10.044426 9.116525 8.073958 34 H 5.149066 6.027793 5.858741 4.727247 3.548691 35 H 6.822609 8.091726 8.418715 7.550887 6.174111 36 H 2.939781 4.264889 5.291704 5.297853 4.297637 37 H 1.084977 2.135766 3.396132 3.876864 3.406219 38 H 2.150585 1.084546 2.158893 3.410332 3.878261 39 H 3.876721 3.410628 2.158086 1.084559 2.150653 40 H 3.399139 3.877255 3.402137 2.146161 1.083517 41 H 8.323624 9.115724 8.740061 7.461976 6.480412 42 H 11.956655 12.955004 12.793572 11.587406 10.466686 43 H 11.049287 12.210184 12.324049 11.279188 10.015917 44 H 7.056091 8.206797 8.514434 7.730092 6.499200 45 H 5.379251 6.471645 6.760732 6.028895 4.841615 46 H 6.473693 7.459065 7.335717 6.169508 4.939405 47 H 6.822657 7.977403 8.128503 7.151690 5.838642 48 H 7.862320 8.963167 8.960208 7.837512 6.555344 26 27 28 29 30 26 C 0.000000 27 C 1.397999 0.000000 28 C 2.413110 1.389584 0.000000 29 C 2.832453 2.435899 1.389670 0.000000 30 C 2.450532 2.795529 2.389646 1.394592 0.000000 31 C 1.398302 2.385157 2.727731 2.398760 1.387517 32 H 5.613093 5.558692 6.378672 7.168816 7.211692 33 H 3.043661 3.475156 3.857744 3.892049 3.500099 34 H 3.210515 3.628361 5.017525 5.901074 5.656601 35 H 2.760829 4.045488 5.002354 5.054949 4.096544 36 H 7.316400 8.353751 9.641698 10.052915 9.215643 37 H 8.358719 9.191075 10.561277 11.189347 10.524589 38 H 10.072738 10.677902 12.066868 12.879398 12.391755 39 H 8.156429 8.223408 9.523154 10.646238 10.602718 40 H 5.906114 6.168907 7.522640 8.520797 8.339182 41 H 2.150448 1.081449 2.148978 3.409429 3.876811 42 H 3.915774 3.409221 2.147432 1.083646 2.170202 43 H 3.415504 3.878815 3.388972 2.170863 1.083973 44 H 2.733778 3.973907 4.903321 4.955107 4.024862 45 H 3.466027 4.491064 5.710654 6.128872 5.424290 46 H 3.342716 3.694751 4.799786 5.512261 5.283349 47 H 4.029730 4.760245 5.691030 6.022534 5.463309 48 H 2.684022 3.213229 3.975087 4.304594 3.919883 31 32 33 34 35 31 C 0.000000 32 H 6.484462 0.000000 33 H 3.046499 4.167451 0.000000 34 H 4.450341 4.856878 4.845650 0.000000 35 H 2.821562 7.141353 4.804350 3.538891 0.000000 36 H 7.849207 8.721781 8.573838 5.297130 5.226368 37 H 9.141049 8.328730 9.277830 5.688776 6.840999 38 H 11.036898 9.023447 10.868906 7.053549 8.964033 39 H 9.442380 7.171553 9.364429 4.997984 8.084736 40 H 7.128914 6.297313 7.466161 2.752126 5.625796 41 H 3.373405 5.183906 4.020938 3.191383 4.534338 42 H 3.394546 7.941967 4.654481 6.953849 6.063681 43 H 2.135922 8.013171 4.050443 6.574096 4.562576 44 H 2.792201 5.177640 2.741374 3.623943 2.605041 45 H 4.101954 4.599870 3.821300 2.525661 3.063609 46 H 4.281847 7.317239 6.163453 2.697882 3.063314 47 H 4.465180 8.551933 6.812286 3.958121 2.528274 48 H 3.114435 7.831720 5.679260 3.790922 2.480811 36 37 38 39 40 36 H 0.000000 37 H 2.319641 0.000000 38 H 4.727551 2.462008 0.000000 39 H 6.312130 4.961359 4.304714 0.000000 40 H 4.766870 4.301887 4.961769 2.477287 0.000000 41 H 8.273467 8.877828 10.160637 7.394359 5.500053 42 H 11.117497 12.272908 13.952118 11.628127 9.545308 43 H 9.708713 11.152409 13.124540 11.555551 9.248937 44 H 6.016788 7.077006 9.017050 8.239452 6.054810 45 H 4.817271 5.496613 7.296627 6.593344 4.523574 46 H 5.846412 6.912867 8.486320 6.391312 4.055290 47 H 5.425337 7.014382 8.910501 7.564544 5.173737 48 H 6.740347 8.146915 9.955322 8.097719 5.712136 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960189 2.535914 0.000000 44 H 4.462667 5.952043 4.499145 0.000000 45 H 4.571922 7.184473 6.067928 1.775087 0.000000 46 H 3.532910 6.474992 6.117607 4.771920 4.395186 47 H 4.927669 6.944488 6.044578 4.952406 4.849816 48 H 3.563829 5.207972 4.621994 4.450364 4.753505 46 47 48 46 H 0.000000 47 H 1.778625 0.000000 48 H 1.773142 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320788 0.0727531 0.0650947 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8413273921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7826816515 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000551 0.000232 -0.000354 Rot= 1.000000 -0.000001 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120211 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002070 0.000005489 -0.000022075 2 9 0.000001939 0.000001494 -0.000003224 3 9 0.000005351 -0.000000611 -0.000003322 4 8 0.000000906 0.000007548 0.000006039 5 7 -0.000001566 0.000010353 -0.000005923 6 7 0.000003732 -0.000004840 -0.000010891 7 7 0.000004868 0.000002677 0.000000075 8 7 -0.000007108 -0.000000509 0.000000726 9 7 0.027137835 -0.015855699 0.024749185 10 6 -0.000002075 0.000000494 -0.000001212 11 6 -0.000006527 0.000003253 0.000008176 12 6 -0.000004816 -0.000001797 -0.000000848 13 6 0.000001046 -0.000014945 0.000004627 14 6 -0.000006377 -0.000000466 -0.000005276 15 6 -0.000000882 0.000004038 -0.000003046 16 6 -0.000021985 0.000010362 0.000000100 17 6 0.000026304 -0.000000966 -0.000002948 18 6 -0.000037218 0.000006375 -0.000007194 19 6 -0.026548202 0.015513660 -0.024211994 20 6 0.000076333 -0.000039008 0.000069963 21 6 -0.000062386 0.000037679 -0.000128228 22 6 0.000403284 -0.000164538 -0.000155698 23 6 -0.000764147 0.000446430 -0.000701317 24 6 -0.000074382 -0.000029350 0.000460052 25 6 -0.000117359 0.000068325 -0.000039754 26 6 0.000016048 0.000002783 0.000003814 27 6 -0.000002254 -0.000001664 -0.000001904 28 6 -0.000004711 0.000001708 0.000003322 29 6 0.000001687 0.000000160 -0.000000194 30 6 -0.000000953 -0.000000834 -0.000000270 31 6 -0.000001259 -0.000000067 0.000000996 32 1 -0.000000422 0.000000733 0.000000603 33 1 -0.000001007 0.000000882 0.000001289 34 1 -0.000008851 -0.000012428 0.000006382 35 1 0.000004845 0.000003983 -0.000002294 36 1 0.000002943 0.000002007 -0.000001991 37 1 -0.000010850 0.000003804 -0.000010680 38 1 -0.000008432 0.000000508 0.000017763 39 1 0.000015238 -0.000004146 -0.000010537 40 1 -0.000011453 0.000004173 -0.000005411 41 1 0.000000160 0.000000715 0.000001474 42 1 0.000000214 -0.000000311 -0.000000398 43 1 0.000000169 -0.000000004 -0.000000253 44 1 -0.000008843 -0.000010622 0.000001624 45 1 0.000011086 0.000004215 0.000002224 46 1 0.000003252 0.000002607 -0.000003203 47 1 0.000003629 -0.000002360 0.000004665 48 1 -0.000004734 -0.000001290 -0.000003013 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137835 RMS 0.004665072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004918 RMS 0.002481832 Search for a local minimum. Step number 240 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312010 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 -0.00002 0.00000 -0.00002 -0.00002 3.31650 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58097 -0.00000 0.00000 -0.00000 -0.00000 2.58097 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55920 -0.00000 0.00000 -0.00000 -0.00000 2.55920 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57879 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49801 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59524 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78237 0.00005 0.00000 0.00007 0.00007 2.78244 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65638 -0.00012 0.00000 -0.00014 -0.00014 2.65624 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86816 -0.00001 0.00000 -0.00001 -0.00001 1.86815 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10184 0.00000 0.00000 0.00001 0.00001 2.10184 A5 2.26490 -0.00000 0.00000 -0.00000 -0.00000 2.26489 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96724 0.00001 0.00000 0.00002 0.00002 1.96726 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95478 0.00000 0.00000 0.00000 0.00000 1.95478 A16 1.90927 -0.00000 0.00000 -0.00000 -0.00000 1.90927 A17 1.85682 0.00000 0.00000 0.00000 0.00000 1.85682 A18 1.92412 0.00000 0.00000 0.00000 0.00000 1.92412 A19 1.91594 -0.00000 0.00000 -0.00000 -0.00000 1.91594 A20 1.90115 0.00000 0.00000 0.00000 0.00000 1.90115 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A23 1.86773 0.00000 0.00000 0.00000 0.00000 1.86773 A24 1.91650 -0.00000 0.00000 -0.00000 -0.00000 1.91650 A25 1.90701 -0.00000 0.00000 -0.00000 -0.00000 1.90701 A26 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92623 -0.00001 0.00000 -0.00001 -0.00001 1.92622 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91501 0.00000 0.00000 0.00001 0.00001 1.91502 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16306 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93160 0.00001 0.00000 0.00002 0.00002 1.93161 A43 2.11018 -0.00001 0.00000 -0.00001 -0.00001 2.11018 A44 2.24110 -0.00001 0.00000 -0.00001 -0.00001 2.24109 A45 1.98853 -0.00002 0.00000 -0.00002 -0.00002 1.98850 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21065 0.00001 0.00000 0.00001 0.00001 2.21066 A48 2.11818 0.00003 0.00000 0.00004 0.00004 2.11823 A49 2.09339 0.00004 0.00000 0.00005 0.00005 2.09343 A50 2.07162 -0.00007 0.00000 -0.00009 -0.00009 2.07152 A51 2.11034 -0.00002 0.00000 -0.00003 -0.00003 2.11031 A52 2.09628 -0.00000 0.00000 -0.00000 -0.00000 2.09628 A53 2.07637 0.00003 0.00000 0.00003 0.00003 2.07640 A54 2.09346 0.00007 0.00000 0.00009 0.00009 2.09354 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09968 0.00001 0.00000 0.00001 0.00001 2.09969 A59 2.08736 -0.00002 0.00000 -0.00002 -0.00002 2.08734 A60 2.09477 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08864 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10877 -0.00002 0.00000 -0.00003 -0.00003 2.10874 A64 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08064 A65 2.09376 0.00002 0.00000 0.00003 0.00003 2.09379 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09294 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07177 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 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D10 -0.01337 -0.00000 0.00000 -0.00000 -0.00000 -0.01337 D11 3.12862 0.00000 0.00000 0.00000 0.00000 3.12862 D12 -3.05261 0.00000 0.00000 0.00000 0.00000 -3.05261 D13 0.08938 0.00000 0.00000 0.00000 0.00000 0.08938 D14 -1.58730 0.00001 0.00000 0.00001 0.00001 -1.58729 D15 2.55717 0.00001 0.00000 0.00001 0.00001 2.55719 D16 0.50615 0.00001 0.00000 0.00001 0.00001 0.50616 D17 1.44240 0.00001 0.00000 0.00001 0.00001 1.44240 D18 -0.69632 0.00001 0.00000 0.00001 0.00001 -0.69631 D19 -2.74734 0.00001 0.00000 0.00001 0.00001 -2.74733 D20 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D21 3.12869 -0.00000 0.00000 -0.00000 -0.00000 3.12869 D22 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D23 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D24 0.00917 0.00000 0.00000 0.00000 0.00000 0.00917 D25 -3.13284 -0.00000 0.00000 -0.00000 -0.00000 -3.13284 D26 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D27 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D28 0.01296 -0.00000 0.00000 -0.00000 -0.00000 0.01296 D29 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 D30 0.90362 0.00001 0.00000 0.00002 0.00002 0.90364 D31 3.02428 0.00001 0.00000 0.00001 0.00001 3.02429 D32 -1.14094 0.00001 0.00000 0.00002 0.00002 -1.14093 D33 3.03386 0.00001 0.00000 0.00002 0.00002 3.03388 D34 -1.12866 0.00001 0.00000 0.00001 0.00001 -1.12865 D35 0.98930 0.00001 0.00000 0.00002 0.00002 0.98931 D36 -1.15492 0.00001 0.00000 0.00001 0.00001 -1.15491 D37 0.96573 0.00001 0.00000 0.00001 0.00001 0.96574 D38 3.08370 0.00001 0.00000 0.00001 0.00001 3.08371 D39 -1.01853 -0.00000 0.00000 -0.00000 -0.00000 -1.01853 D40 1.10906 -0.00000 0.00000 -0.00000 -0.00000 1.10906 D41 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D42 -3.13517 -0.00000 0.00000 -0.00000 -0.00000 -3.13517 D43 -1.00758 -0.00000 0.00000 -0.00000 -0.00000 -1.00758 D44 1.05851 -0.00000 0.00000 -0.00000 -0.00000 1.05850 D45 1.04310 -0.00000 0.00000 -0.00000 -0.00000 1.04310 D46 -3.11249 -0.00000 0.00000 -0.00000 -0.00000 -3.11249 D47 -1.04640 -0.00000 0.00000 -0.00000 -0.00000 -1.04640 D48 -0.03474 0.00000 0.00000 0.00000 0.00000 -0.03473 D49 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D50 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 D51 -1.06394 0.00000 0.00000 0.00000 0.00000 -1.06394 D52 -2.13109 0.00000 0.00000 0.00000 0.00000 -2.13109 D53 1.04662 0.00000 0.00000 0.00000 0.00000 1.04662 D54 0.99812 -0.00001 0.00000 -0.00001 -0.00001 0.99811 D55 3.09705 -0.00001 0.00000 -0.00001 -0.00001 3.09704 D56 -1.08925 -0.00001 0.00000 -0.00001 -0.00001 -1.08926 D57 -1.13600 0.00000 0.00000 0.00000 0.00000 -1.13600 D58 0.96293 -0.00000 0.00000 -0.00000 -0.00000 0.96293 D59 3.05982 -0.00000 0.00000 -0.00000 -0.00000 3.05982 D60 3.07479 -0.00000 0.00000 -0.00000 -0.00000 3.07479 D61 -1.10946 -0.00000 0.00000 -0.00001 -0.00001 -1.10946 D62 0.98743 -0.00000 0.00000 -0.00000 -0.00000 0.98742 D63 2.35482 0.00000 0.00000 0.00001 0.00001 2.35483 D64 -0.79607 0.00000 0.00000 0.00000 0.00000 -0.79607 D65 -1.78723 0.00000 0.00000 0.00000 0.00000 -1.78723 D66 1.34506 0.00000 0.00000 0.00000 0.00000 1.34506 D67 0.29354 0.00000 0.00000 0.00000 0.00000 0.29354 D68 -2.85735 0.00000 0.00000 0.00000 0.00000 -2.85735 D69 -0.01299 -0.00000 0.00000 -0.00000 -0.00000 -0.01299 D70 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D71 3.10188 0.00000 0.00000 0.00000 0.00000 3.10188 D72 -0.02838 0.00000 0.00000 0.00000 0.00000 -0.02838 D73 2.87841 0.00001 0.00000 0.00001 0.00001 2.87843 D74 -0.26374 0.00001 0.00000 0.00001 0.00001 -0.26373 D75 -0.27507 0.00001 0.00000 0.00001 0.00001 -0.27506 D76 2.86596 0.00001 0.00000 0.00001 0.00001 2.86597 D77 3.12887 0.00000 0.00000 0.00000 0.00000 3.12887 D78 -0.03396 0.00000 0.00000 0.00000 0.00000 -0.03396 D79 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D80 3.10819 0.00000 0.00000 0.00000 0.00000 3.10819 D81 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D82 0.00317 -0.00000 0.00000 -0.00000 -0.00000 0.00317 D83 0.00898 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D84 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D85 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D86 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D87 -3.11409 0.00000 0.00000 0.00000 0.00000 -3.11409 D88 0.01744 -0.00000 0.00000 -0.00000 -0.00000 0.01744 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D91 0.00961 -0.00000 0.00000 -0.00000 -0.00000 0.00960 D92 -3.12911 -0.00000 0.00000 -0.00000 -0.00000 -3.12911 D93 3.13883 0.00000 0.00000 0.00000 0.00000 3.13884 D94 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D96 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D97 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13536 D99 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D100 0.00426 0.00000 0.00000 0.00000 0.00000 0.00426 D101 -3.10841 -0.00000 0.00000 -0.00000 -0.00000 -3.10841 D102 0.02082 -0.00000 0.00000 -0.00000 -0.00000 0.02082 D103 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02599 0.00000 0.00000 0.00000 0.00000 -0.02598 D106 3.10585 0.00000 0.00000 0.00000 0.00000 3.10586 D107 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D108 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D109 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D110 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D111 0.01288 -0.00000 0.00000 -0.00000 -0.00000 0.01288 D112 -3.12682 -0.00000 0.00000 -0.00000 -0.00000 -3.12682 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D116 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D122 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032642 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.382698D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012792 7.923712 6.659090 2 9 0 -2.049737 10.793255 2.835140 3 9 0 2.376247 9.527006 -0.065027 4 8 0 1.080611 8.396725 4.427995 5 7 0 1.116979 11.147816 5.105675 6 7 0 2.113773 10.853456 5.984171 7 7 0 2.783224 12.457597 4.518680 8 7 0 -0.512410 7.355113 6.481971 9 7 0 3.796769 4.317530 12.037908 10 6 0 3.082363 11.667081 5.590053 11 6 0 1.542685 12.097029 4.238599 12 6 0 -0.119990 10.396332 5.121863 13 6 0 -0.069628 9.166433 4.161970 14 6 0 -1.365158 8.293149 4.346038 15 6 0 -1.340650 7.064495 3.416915 16 6 0 -1.496197 7.844539 5.779454 17 6 0 -2.218487 7.247973 8.039403 18 6 0 -0.891747 7.016766 7.770397 19 6 0 3.000691 4.782841 11.311701 20 6 0 0.107091 6.452487 8.693370 21 6 0 -0.131047 6.385112 10.077031 22 6 0 0.810872 5.837617 10.936762 23 6 0 2.025717 5.348345 10.426892 24 6 0 2.278216 5.420663 9.047321 25 6 0 1.327767 5.966945 8.194513 26 6 0 0.044604 9.657230 2.719228 27 6 0 1.171804 9.351132 1.951032 28 6 0 1.279396 9.837586 0.653830 29 6 0 0.299555 10.633303 0.072516 30 6 0 -0.829878 10.947099 0.828029 31 6 0 -0.934327 10.457448 2.122068 32 1 0 4.036901 11.696832 6.096821 33 1 0 0.922421 12.480754 3.441052 34 1 0 0.968460 8.013451 5.317674 35 1 0 -2.229063 8.914500 4.097996 36 1 0 -2.764848 7.040703 8.947411 37 1 0 -1.052438 6.781525 10.490649 38 1 0 0.619695 5.792893 12.003401 39 1 0 3.216756 5.046590 8.652979 40 1 0 1.521206 6.016970 7.129576 41 1 0 1.961529 8.745670 2.374447 42 1 0 0.425605 10.994016 -0.941529 43 1 0 -1.628807 11.563332 0.431837 44 1 0 -0.947039 11.053991 4.849785 45 1 0 -0.260625 10.057458 6.148511 46 1 0 -0.443932 6.473078 3.611539 47 1 0 -2.222006 6.439266 3.582907 48 1 0 -1.329495 7.378165 2.370317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876919 0.000000 3 F 8.765047 5.440927 0.000000 4 O 4.685880 4.252014 4.810765 0.000000 5 N 5.464701 3.912689 5.563177 2.833561 0.000000 6 N 5.943113 5.220616 6.198480 3.086200 1.360883 7 N 7.663633 5.381622 5.455673 4.404293 2.199196 8 N 2.570328 5.242478 7.478278 2.800266 4.351287 9 N 9.397147 12.680993 13.252832 9.051416 10.094055 10 C 7.232328 5.889955 6.087566 4.006572 2.089735 11 C 6.635339 4.071244 5.081442 3.733850 1.354272 12 C 4.104293 3.018373 5.821576 2.433376 1.447440 13 C 4.054895 2.885803 4.896920 1.409351 2.494894 14 C 2.863807 3.000332 5.914221 2.449333 3.858391 15 C 3.747801 3.839911 5.657137 2.942724 5.056220 16 C 1.755019 4.203607 7.210026 2.961636 4.265478 17 C 1.729974 6.299354 9.591004 5.024535 5.911080 18 C 2.560545 6.321359 8.852964 4.118997 5.310490 19 C 8.226412 11.553527 12.342082 8.008263 9.087136 20 C 4.004557 7.603489 9.555693 4.787612 5.994793 21 C 4.728009 8.692415 10.909600 6.117704 6.996806 22 C 6.104971 9.918554 11.709029 6.998988 7.892622 23 C 6.798193 10.192697 11.298869 6.795043 7.923069 24 C 6.321683 9.283702 9.995327 5.624000 7.048782 25 C 5.002691 7.963899 9.055019 4.489051 6.035460 26 C 5.279703 2.385425 3.633951 2.362640 3.011139 27 C 6.458652 3.638638 2.355018 2.656042 3.630819 28 C 7.625545 4.093231 1.347701 4.044739 4.643490 29 C 7.854711 3.629993 2.357002 4.958077 5.124997 30 C 6.921506 2.353766 3.618488 4.807716 4.704125 31 C 5.596821 1.365788 4.075415 3.691050 3.685969 32 H 8.015657 6.964350 6.740496 4.734484 3.132050 33 H 6.827027 3.471096 4.809452 4.204566 2.141389 34 H 4.202121 4.795810 5.765950 0.975195 3.145035 35 H 2.855713 2.270833 6.238173 3.366145 4.147181 36 H 2.465278 7.207835 10.669423 6.086991 6.833439 37 H 4.452912 8.700310 11.433103 6.626804 7.264214 38 H 6.804191 10.778984 12.754451 8.023662 8.746492 39 H 7.145677 9.726631 9.837897 5.799742 7.363246 40 H 4.941069 7.348926 8.050699 3.627106 5.530384 41 H 6.616468 4.527151 2.594901 2.261601 3.734056 42 H 8.889249 4.520050 2.593333 6.000562 6.088541 43 H 7.344448 2.558528 4.520393 5.773874 5.436612 44 H 4.164081 2.311433 6.126279 3.369025 2.081935 45 H 3.519657 3.836763 6.770712 2.741737 2.043081 46 H 4.241574 4.673899 5.549507 2.586746 5.149957 47 H 3.505969 4.421091 6.632156 3.931043 5.969764 48 H 4.639470 3.521029 4.927570 3.328680 5.260958 6 7 8 9 10 6 N 0.000000 7 N 2.273565 0.000000 8 N 4.402618 6.383656 0.000000 9 N 9.066341 11.127747 7.659267 0.000000 10 C 1.324945 1.364639 5.684275 9.803117 0.000000 11 C 2.218025 1.321889 5.633996 11.244142 2.093296 12 C 2.437670 3.611273 3.354534 10.006224 3.476933 13 C 3.306615 4.370100 2.976464 10.024534 4.269393 14 C 4.619699 5.880605 2.483808 10.080472 5.719391 15 C 5.734114 6.877919 3.188261 10.404826 6.743098 16 C 4.703974 6.417421 1.304187 8.923202 5.967487 17 C 5.999330 8.034475 2.312525 7.794796 7.323035 18 C 5.190756 7.326781 1.385070 6.890552 6.494065 19 C 8.125366 10.251551 6.502673 1.173725 8.951909 20 C 5.543921 7.787880 2.467550 5.418274 6.758314 21 C 6.461952 8.732887 3.743100 4.852595 7.639252 22 C 7.168288 9.429002 4.888663 3.526864 8.229800 23 C 7.074728 9.274818 5.102118 2.606641 8.027324 24 C 6.239004 8.383440 4.255668 3.530795 7.184504 25 C 5.420462 7.599913 2.871596 4.856771 6.507947 26 C 4.046266 4.310466 4.446149 11.376684 4.637792 27 C 4.405734 4.340463 5.229731 11.574657 4.717662 28 C 5.490055 4.905407 6.583348 12.899822 5.564534 29 C 6.187691 5.409716 7.244787 13.974624 6.265455 30 C 5.937983 5.381172 6.705983 13.820942 6.204907 31 C 4.935946 4.854331 5.367611 12.585934 5.442786 32 H 2.102949 2.154297 6.300405 9.476723 1.081130 33 H 3.245747 2.150444 6.130100 12.198608 3.153668 34 H 3.133941 4.866435 1.995488 8.174394 4.229869 35 H 5.116389 6.152523 3.325947 10.976566 6.165564 36 H 6.864314 8.929585 3.354209 7.747365 8.177108 37 H 6.849369 9.088152 4.085356 5.655094 8.061084 38 H 8.004542 10.252814 5.848793 3.503097 9.038907 39 H 6.485275 8.497258 4.893796 3.510796 7.295922 40 H 5.005465 7.063366 2.519050 5.670803 6.060618 41 H 4.182827 4.364782 4.992572 10.786983 4.486762 42 H 7.129866 6.124894 8.320447 14.980187 7.083287 43 H 6.733442 6.080132 7.453829 14.718675 6.986635 44 H 3.270415 3.999325 4.066280 10.934017 4.142457 45 H 2.509658 4.205001 2.734459 9.170290 3.752110 46 H 5.599906 6.859440 3.003673 9.676447 6.582321 47 H 6.637026 7.883419 3.487988 10.593132 7.713301 48 H 6.082243 6.879720 4.192118 11.362587 6.944493 11 12 13 14 15 11 C 0.000000 12 C 2.537127 0.000000 13 C 3.345717 1.560956 0.000000 14 C 4.789218 2.564318 1.573183 0.000000 15 C 5.857917 3.936749 2.566855 1.540604 0.000000 16 C 5.449101 2.972880 2.529576 1.507682 2.492841 17 C 7.218440 4.777855 4.830380 3.932113 4.708679 18 C 6.648995 4.362546 4.279918 3.685039 4.376825 19 C 10.278711 8.919867 8.930924 8.938869 9.294129 20 C 7.332583 5.325518 5.284915 4.945185 5.505587 21 C 8.337545 6.375241 6.536625 6.165056 6.803076 22 C 9.196802 7.447243 7.599612 7.362227 7.917220 23 C 9.169134 7.630830 7.630040 7.559543 7.963502 24 C 8.260671 6.776274 6.588613 6.605106 6.892013 25 C 7.298862 5.581814 5.333933 5.241549 5.581264 26 C 3.241197 2.519129 1.528213 2.548462 3.021253 27 C 3.593114 3.579852 2.542344 3.645759 3.699993 28 C 4.245583 4.715272 3.818030 4.797015 4.710553 29 C 4.587387 5.072285 4.360234 5.148843 5.158650 30 C 4.310845 4.386832 3.855374 4.439185 4.694447 31 C 3.647399 3.108962 2.564297 3.133025 3.654293 32 H 3.135962 4.463360 5.197130 6.620615 7.586732 33 H 1.080766 2.873423 3.533923 4.856754 5.870088 34 H 4.262599 2.627011 1.934592 2.543242 3.137736 35 H 4.937038 2.773503 2.175022 1.092673 2.162330 36 H 8.142124 5.735010 5.889259 4.969948 5.710980 37 H 8.606821 6.539125 6.834170 6.335538 7.085255 38 H 10.044212 8.312301 8.564110 8.296152 8.898745 39 H 8.485161 7.226506 6.924059 7.076993 7.228987 40 H 6.732409 5.089523 4.610483 4.610876 4.803267 41 H 3.857733 3.821740 2.738225 3.893429 3.849347 42 H 5.412785 6.117158 5.443438 6.201603 6.128363 43 H 4.983436 5.063078 4.700006 5.107306 5.406779 44 H 2.767707 1.091125 2.192217 2.837400 4.257244 45 H 3.325589 1.090239 2.185579 2.753488 4.193555 46 H 5.997390 4.216389 2.774390 2.168134 1.091675 47 H 6.827380 4.737639 3.522141 2.180238 1.093276 48 H 5.831602 4.259487 2.827575 2.177599 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446419 0.000000 18 C 2.239291 1.373339 0.000000 19 C 7.758979 6.635106 5.716846 0.000000 20 C 3.605447 2.543381 1.472402 4.244561 0.000000 21 C 4.739486 3.042016 2.509623 3.728199 1.405619 22 C 5.995675 4.422760 3.783539 2.459358 2.430263 23 C 6.342992 5.227042 4.283946 1.432919 2.811646 24 C 5.549804 4.957348 3.771836 2.460935 2.429758 25 C 4.163249 3.773726 2.491634 3.730635 1.405225 26 C 3.876196 6.263414 5.776081 10.311581 6.779724 27 C 4.903556 7.279122 6.600949 10.575266 7.415854 28 C 6.160208 8.572512 7.957161 11.920718 8.801557 29 C 6.600839 9.015115 8.588127 12.955436 9.583079 30 C 5.881026 8.222875 7.977958 12.750636 9.107307 31 C 4.529841 6.853076 6.613904 11.494994 7.765712 32 H 6.749522 7.918072 6.999675 8.721925 7.049016 33 H 5.728204 7.641474 7.203444 11.203758 8.036891 34 H 2.513226 4.260329 3.235677 7.105995 3.817577 35 H 2.123490 4.279266 4.344691 9.821328 5.712845 36 H 3.505935 1.079791 2.212338 6.627914 2.942545 37 H 4.849977 2.754242 2.735128 4.593117 2.164020 38 H 6.886492 5.087811 4.658395 2.677274 3.413814 39 H 6.188505 5.896138 4.641157 2.680495 3.412945 40 H 3.777242 4.040849 2.689347 4.604576 2.152870 41 H 4.935785 7.197733 6.344018 9.831500 6.973265 42 H 7.667081 10.083710 9.667037 13.976817 10.656370 43 H 6.514907 8.766134 8.664236 13.630068 9.868486 44 H 3.386213 5.126014 4.983194 9.832002 6.087543 45 H 2.561221 3.911765 3.503518 8.069467 4.428017 46 H 2.772728 4.832752 4.218084 8.603187 5.111659 47 H 2.706734 4.529279 4.431497 9.473889 5.616200 48 H 3.444925 5.739842 5.429834 10.268133 6.549936 21 22 23 24 25 21 C 0.000000 22 C 1.387840 0.000000 23 C 2.418455 1.405420 0.000000 24 C 2.791955 2.428361 1.404350 0.000000 25 C 2.418031 2.793534 2.419362 1.388906 0.000000 26 C 8.054494 9.094200 9.049828 7.936138 6.726326 27 C 8.747946 9.654968 9.412315 8.187189 7.103388 28 C 10.134379 11.043457 10.780678 9.537166 8.476208 29 C 10.877631 11.886626 11.752596 10.565692 9.423320 30 C 10.336543 11.444883 11.473388 10.380680 9.149998 31 C 8.972770 10.103830 10.189941 9.145970 7.883925 32 H 7.837617 8.256070 7.943404 7.154630 6.676177 33 H 9.072092 10.016455 10.044425 9.116651 8.073996 34 H 5.148969 6.027706 5.858728 4.727397 3.548732 35 H 6.822634 8.091794 8.418762 7.551046 6.174187 36 H 2.939855 4.265056 5.291735 5.297830 4.297593 37 H 1.084981 2.135861 3.396043 3.876647 3.406046 38 H 2.150637 1.084559 2.158681 3.409934 3.878051 39 H 3.876513 3.410230 2.157869 1.084571 2.150704 40 H 3.398965 3.877036 3.402041 2.146251 1.083519 41 H 8.323515 9.115592 8.740012 7.462119 6.480443 42 H 11.956610 12.954948 12.793551 11.587561 10.466739 43 H 11.049299 12.210212 12.324071 11.279352 10.015988 44 H 7.056088 8.206832 8.514447 7.730198 6.499230 45 H 5.379236 6.471669 6.760743 6.028987 4.841633 46 H 6.473656 7.459037 7.335750 6.169716 4.939508 47 H 6.822659 7.977437 8.128553 7.151879 5.838740 48 H 7.862306 8.963171 8.960246 7.837715 6.555444 26 27 28 29 30 26 C 0.000000 27 C 1.397999 0.000000 28 C 2.413112 1.389584 0.000000 29 C 2.832456 2.435898 1.389669 0.000000 30 C 2.450534 2.795528 2.389645 1.394593 0.000000 31 C 1.398304 2.385157 2.727732 2.398761 1.387517 32 H 5.613069 5.558656 6.378619 7.168758 7.211644 33 H 3.043662 3.475181 3.857768 3.892052 3.500077 34 H 3.210520 3.628363 5.017528 5.901080 5.656608 35 H 2.760835 4.045491 5.002364 5.054966 4.096567 36 H 7.316385 8.353719 9.641677 10.052915 9.215660 37 H 8.358717 9.191039 10.561248 11.189351 10.524626 38 H 10.072720 10.677828 12.066793 12.879366 12.391773 39 H 8.156589 8.223564 9.523307 10.646397 10.602881 40 H 5.906184 6.168958 7.522689 8.520860 8.339260 41 H 2.150446 1.081449 2.148978 3.409428 3.876809 42 H 3.915776 3.409221 2.147431 1.083646 2.170202 43 H 3.415507 3.878814 3.388971 2.170863 1.083973 44 H 2.733783 3.973914 4.903335 4.955126 4.024882 45 H 3.466025 4.491056 5.710650 6.128876 5.424301 46 H 3.342711 3.694738 4.799773 5.512253 5.283347 47 H 4.029734 4.760244 5.691036 6.022547 5.463326 48 H 2.684031 3.213237 3.975096 4.304605 3.919893 31 32 33 34 35 31 C 0.000000 32 H 6.484430 0.000000 33 H 3.046472 4.167449 0.000000 34 H 4.450350 4.856923 4.845681 0.000000 35 H 2.821581 7.141357 4.804331 3.538878 0.000000 36 H 7.849220 8.721765 8.573802 5.297057 5.226376 37 H 9.141088 8.328706 9.277828 5.688703 6.841056 38 H 11.036929 9.023386 10.868898 7.053472 8.964111 39 H 9.442546 7.171632 9.364558 4.998136 8.084896 40 H 7.128998 6.297312 7.466207 2.752172 5.625894 41 H 3.373404 5.183878 4.020975 3.191381 4.534334 42 H 3.394547 7.941900 4.654486 6.953854 6.063700 43 H 2.135922 8.013121 4.050407 6.574104 4.562602 44 H 2.792215 5.177644 2.741361 3.623940 2.605033 45 H 4.101964 4.599886 3.821295 2.525650 3.063612 46 H 4.281848 7.317247 6.163454 2.697869 3.063311 47 H 4.465194 8.551940 6.812277 3.958099 2.528270 48 H 3.114445 7.831725 5.679261 3.790923 2.480811 36 37 38 39 40 36 H 0.000000 37 H 2.319721 0.000000 38 H 4.727709 2.462081 0.000000 39 H 6.312113 4.961154 4.304303 0.000000 40 H 4.766845 4.301744 4.961563 2.477354 0.000000 41 H 8.273415 8.877758 10.160520 7.394508 5.500085 42 H 11.117500 12.272913 13.952081 11.628284 9.545369 43 H 9.708746 11.152469 13.124588 11.555716 9.249022 44 H 6.016764 7.077035 9.017097 8.239560 6.054854 45 H 4.817238 5.496623 7.296658 6.593431 4.523600 46 H 5.846398 6.912855 8.486301 6.391527 4.055414 47 H 5.425339 7.014408 8.910543 7.564741 5.173860 48 H 6.740347 8.146933 9.955336 8.097930 5.712258 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.462668 5.952064 4.499166 0.000000 45 H 4.571905 7.184478 6.067944 1.775087 0.000000 46 H 3.532891 6.474983 6.117608 4.771911 4.395181 47 H 4.927660 6.944503 6.044599 4.952394 4.849810 48 H 3.563835 5.207982 4.622004 4.450363 4.753509 46 47 48 46 H 0.000000 47 H 1.778625 0.000000 48 H 1.773143 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319372 0.0727007 0.0650437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9692190236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9105874580 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000519 -0.000242 0.000369 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157210 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000471 -0.000009997 0.000010441 2 9 -0.000000842 -0.000000441 0.000001883 3 9 -0.000002166 0.000001085 0.000002431 4 8 -0.000003795 -0.000002024 0.000019061 5 7 -0.000008095 0.000007430 -0.000006642 6 7 0.000005075 -0.000009315 -0.000006229 7 7 -0.000003414 -0.000001493 -0.000000251 8 7 0.000000913 -0.000011407 -0.000004646 9 7 -0.015867980 0.009273154 -0.014472537 10 6 0.000000490 -0.000000207 0.000001174 11 6 -0.000003176 0.000009206 0.000003836 12 6 0.000001424 0.000002532 -0.000002719 13 6 0.000005697 -0.000005831 0.000002341 14 6 -0.000007322 0.000003493 -0.000008214 15 6 -0.000002529 -0.000001641 -0.000000317 16 6 0.000009508 0.000001277 0.000001638 17 6 -0.000012320 0.000010958 0.000004570 18 6 0.000021297 -0.000008166 0.000002650 19 6 0.015522688 -0.009071635 0.014159477 20 6 -0.000044163 0.000025400 -0.000040584 21 6 0.000030051 -0.000036349 0.000072530 22 6 -0.000235895 0.000097908 0.000091315 23 6 0.000446533 -0.000261515 0.000410346 24 6 0.000043292 0.000016985 -0.000268697 25 6 0.000075809 -0.000023225 0.000025619 26 6 0.000012870 0.000002236 0.000000707 27 6 -0.000000789 -0.000003583 -0.000000530 28 6 0.000003511 -0.000000295 -0.000001561 29 6 0.000000005 0.000000716 0.000000467 30 6 -0.000000009 -0.000001207 -0.000000644 31 6 0.000001231 -0.000000334 -0.000000844 32 1 -0.000000745 0.000000666 0.000000652 33 1 -0.000000861 0.000001484 0.000001018 34 1 -0.000000527 -0.000002665 -0.000008682 35 1 0.000004200 0.000005432 -0.000002020 36 1 -0.000001390 0.000003099 0.000002004 37 1 0.000004316 -0.000006273 0.000006050 38 1 0.000004027 -0.000000766 -0.000010453 39 1 -0.000008639 0.000003343 0.000006604 40 1 0.000006479 -0.000003972 0.000003300 41 1 0.000001032 0.000001071 -0.000000082 42 1 0.000000184 -0.000000378 0.000000004 43 1 0.000000359 -0.000000077 -0.000000086 44 1 -0.000009546 -0.000010970 0.000001137 45 1 0.000012151 0.000006908 0.000004477 46 1 0.000003288 0.000002851 -0.000004185 47 1 0.000003243 -0.000003846 0.000002867 48 1 -0.000004999 0.000000380 0.000001323 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867980 RMS 0.002727922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393052 RMS 0.001451264 Search for a local minimum. Step number 241 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311987 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00001 0.00000 0.00002 0.00002 3.31653 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58097 0.00000 0.00000 0.00000 0.00000 2.58097 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55920 0.00000 0.00000 0.00000 0.00000 2.55920 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57879 0.00000 0.00000 0.00000 0.00000 2.57880 R12 2.49801 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59524 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78244 -0.00003 0.00000 -0.00007 -0.00007 2.78237 R32 2.70782 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65624 0.00007 0.00000 0.00015 0.00015 2.65638 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62450 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86815 0.00000 0.00000 0.00001 0.00001 1.86816 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A5 2.26489 0.00000 0.00000 0.00000 0.00000 2.26490 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96726 -0.00001 0.00000 -0.00001 -0.00001 1.96724 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01420 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95478 0.00000 0.00000 0.00000 0.00000 1.95479 A16 1.90927 0.00000 0.00000 0.00000 0.00000 1.90927 A17 1.85682 -0.00000 0.00000 -0.00000 -0.00000 1.85682 A18 1.92412 -0.00000 0.00000 -0.00000 -0.00000 1.92412 A19 1.91594 0.00000 0.00000 0.00000 0.00000 1.91594 A20 1.90115 0.00000 0.00000 0.00000 0.00000 1.90115 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A23 1.86773 0.00000 0.00000 0.00000 0.00000 1.86773 A24 1.91650 -0.00000 0.00000 -0.00000 -0.00000 1.91650 A25 1.90701 0.00000 0.00000 0.00000 0.00000 1.90701 A26 1.92868 -0.00000 0.00000 -0.00001 -0.00001 1.92867 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92622 0.00000 0.00000 0.00001 0.00001 1.92623 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91502 -0.00000 0.00000 -0.00001 -0.00001 1.91501 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16306 A42 1.93161 -0.00001 0.00000 -0.00002 -0.00002 1.93160 A43 2.11018 0.00000 0.00000 0.00001 0.00001 2.11018 A44 2.24109 0.00000 0.00000 0.00001 0.00001 2.24110 A45 1.98850 0.00001 0.00000 0.00002 0.00002 1.98853 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21066 -0.00001 0.00000 -0.00001 -0.00001 2.21065 A48 2.11823 -0.00002 0.00000 -0.00004 -0.00004 2.11819 A49 2.09343 -0.00002 0.00000 -0.00005 -0.00005 2.09339 A50 2.07152 0.00004 0.00000 0.00009 0.00009 2.07161 A51 2.11031 0.00001 0.00000 0.00003 0.00003 2.11034 A52 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A53 2.07640 -0.00002 0.00000 -0.00003 -0.00003 2.07637 A54 2.09354 -0.00004 0.00000 -0.00009 -0.00009 2.09346 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09969 -0.00000 0.00000 -0.00001 -0.00001 2.09968 A59 2.08734 0.00001 0.00000 0.00002 0.00002 2.08736 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09477 A61 2.08864 0.00002 0.00000 0.00004 0.00004 2.08867 A62 2.09969 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10874 0.00001 0.00000 0.00003 0.00003 2.10877 A64 2.08064 0.00000 0.00000 0.00000 0.00000 2.08065 A65 2.09379 -0.00001 0.00000 -0.00003 -0.00003 2.09376 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13487 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A70 2.09005 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14453 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D2 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13275 D3 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D4 -3.10968 -0.00000 0.00000 -0.00000 -0.00000 -3.10969 D5 1.16503 0.00000 0.00000 0.00001 0.00001 1.16504 D6 -0.95053 0.00000 0.00000 0.00001 0.00001 -0.95052 D7 -3.04923 0.00000 0.00000 0.00001 0.00001 -3.04922 D8 0.01099 0.00000 0.00000 0.00000 0.00000 0.01099 D9 3.06138 -0.00000 0.00000 -0.00000 -0.00000 3.06138 D10 -0.01337 -0.00000 0.00000 -0.00000 -0.00000 -0.01337 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-1.04641 D48 -0.03473 0.00000 0.00000 0.00000 0.00000 -0.03473 D49 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D50 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 D51 -1.06394 0.00000 0.00000 0.00000 0.00000 -1.06394 D52 -2.13109 0.00000 0.00000 0.00000 0.00000 -2.13109 D53 1.04662 -0.00000 0.00000 -0.00000 -0.00000 1.04662 D54 0.99811 -0.00000 0.00000 -0.00000 -0.00000 0.99810 D55 3.09704 -0.00000 0.00000 -0.00000 -0.00000 3.09704 D56 -1.08926 -0.00000 0.00000 -0.00000 -0.00000 -1.08926 D57 -1.13600 -0.00001 0.00000 -0.00001 -0.00001 -1.13601 D58 0.96293 -0.00001 0.00000 -0.00001 -0.00001 0.96292 D59 3.05982 -0.00001 0.00000 -0.00001 -0.00001 3.05981 D60 3.07479 -0.00000 0.00000 -0.00001 -0.00001 3.07478 D61 -1.10946 -0.00000 0.00000 -0.00001 -0.00001 -1.10947 D62 0.98742 -0.00000 0.00000 -0.00001 -0.00001 0.98741 D63 2.35483 0.00000 0.00000 0.00001 0.00001 2.35483 D64 -0.79607 0.00000 0.00000 0.00000 0.00000 -0.79607 D65 -1.78723 0.00000 0.00000 0.00001 0.00001 -1.78722 D66 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-0.00000 -3.13898 D85 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00650 D86 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D87 -3.11409 -0.00000 0.00000 -0.00000 -0.00000 -3.11409 D88 0.01744 -0.00000 0.00000 -0.00000 -0.00000 0.01744 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D91 0.00960 0.00000 0.00000 0.00000 0.00000 0.00960 D92 -3.12911 -0.00000 0.00000 -0.00000 -0.00000 -3.12911 D93 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D94 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D96 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D97 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D98 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D99 3.13945 -0.00000 0.00000 -0.00000 -0.00000 3.13945 D100 0.00426 0.00000 0.00000 0.00000 0.00000 0.00426 D101 -3.10841 -0.00000 0.00000 -0.00000 -0.00000 -3.10842 D102 0.02082 -0.00000 0.00000 -0.00000 -0.00000 0.02082 D103 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02598 0.00000 0.00000 0.00000 0.00000 -0.02598 D106 3.10586 0.00000 0.00000 0.00000 0.00000 3.10586 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D111 0.01288 0.00000 0.00000 0.00000 0.00000 0.01288 D112 -3.12682 -0.00000 0.00000 -0.00000 -0.00000 -3.12682 D113 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D116 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D122 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032669 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.633923D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012246 7.923267 6.659708 2 9 0 -2.049646 10.792877 2.835741 3 9 0 2.376144 9.526917 -0.064844 4 8 0 1.080989 8.396551 4.428302 5 7 0 1.117227 11.147657 5.105964 6 7 0 2.114139 10.853351 5.984348 7 7 0 2.783309 12.457569 4.518813 8 7 0 -0.511836 7.354816 6.482412 9 7 0 3.779481 4.328147 12.021307 10 6 0 3.082625 11.667055 5.590139 11 6 0 1.542768 12.096919 4.238859 12 6 0 -0.119679 10.396079 5.122275 13 6 0 -0.069322 9.166186 4.162375 14 6 0 -1.364788 8.292822 4.346547 15 6 0 -1.340283 7.064173 3.417417 16 6 0 -1.495692 7.844192 5.779969 17 6 0 -2.217831 7.247568 8.039960 18 6 0 -0.891087 7.016441 7.770854 19 6 0 3.001287 4.782938 11.311519 20 6 0 0.107817 6.452223 8.693738 21 6 0 -0.130315 6.384808 10.077476 22 6 0 0.811573 5.837407 10.937172 23 6 0 2.026618 5.348169 10.427129 24 6 0 2.279094 5.420555 9.047328 25 6 0 1.328549 5.966779 8.194716 26 6 0 0.044755 9.656990 2.719625 27 6 0 1.171903 9.350963 1.951324 28 6 0 1.279344 9.837426 0.654114 29 6 0 0.299397 10.633082 0.072892 30 6 0 -0.829986 10.946805 0.828511 31 6 0 -0.934281 10.457146 2.122559 32 1 0 4.037217 11.696867 6.096802 33 1 0 0.922389 12.480615 3.441387 34 1 0 0.968941 8.013263 5.317979 35 1 0 -2.228748 8.914127 4.098578 36 1 0 -2.764123 7.040262 8.948002 37 1 0 -1.051725 6.781145 10.491111 38 1 0 0.620431 5.792646 12.003803 39 1 0 3.217623 5.046577 8.652902 40 1 0 1.521886 6.016872 7.129765 41 1 0 1.961707 8.745551 2.374665 42 1 0 0.425329 10.993803 -0.941164 43 1 0 -1.628991 11.562987 0.432394 44 1 0 -0.946807 11.053676 4.850282 45 1 0 -0.260183 10.057194 6.148939 46 1 0 -0.443512 6.472810 3.611961 47 1 0 -2.221585 6.438887 3.583480 48 1 0 -1.329237 7.377851 2.370823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876883 0.000000 3 F 8.765046 5.440925 0.000000 4 O 4.685910 4.252001 4.810770 0.000000 5 N 5.464737 3.912655 5.563176 2.833571 0.000000 6 N 5.943175 5.220583 6.198451 3.086186 1.360885 7 N 7.663666 5.381578 5.455677 4.404311 2.199192 8 N 2.570334 5.242455 7.478302 2.800299 4.351333 9 N 9.370122 12.654884 13.231462 9.027042 10.070515 10 C 7.232384 5.889916 6.087539 4.006571 2.089734 11 C 6.635362 4.071205 5.081465 3.733879 1.354273 12 C 4.104320 3.018355 5.821579 2.433376 1.447436 13 C 4.054913 2.885787 4.896918 1.409352 2.494892 14 C 2.863810 3.000307 5.914214 2.449341 3.858392 15 C 3.747793 3.839893 5.657126 2.942733 5.056223 16 C 1.755029 4.203581 7.210029 2.961654 4.265503 17 C 1.729959 6.299317 9.591031 5.024585 5.911145 18 C 2.560526 6.321319 8.852991 4.119034 5.310546 19 C 8.225788 11.552927 12.341708 8.007772 9.086707 20 C 4.004502 7.603424 9.555721 4.787633 5.994842 21 C 4.727950 8.692389 10.909713 6.117805 6.996929 22 C 6.104842 9.918490 11.709172 6.999085 7.892728 23 C 6.798142 10.192642 11.298920 6.795055 7.923121 24 C 6.321595 9.283515 9.995163 5.623825 7.048686 25 C 5.002658 7.963795 9.054963 4.488981 6.035440 26 C 5.279707 2.385422 3.633945 2.362640 3.011129 27 C 6.458661 3.638639 2.355013 2.656047 3.630820 28 C 7.625543 4.093233 1.347697 4.044744 4.643485 29 C 7.854694 3.629996 2.357000 4.958079 5.124983 30 C 6.921481 2.353770 3.618485 4.807714 4.704103 31 C 5.596803 1.365790 4.075411 3.691046 3.685946 32 H 8.015725 6.964311 6.740454 4.734476 3.132049 33 H 6.827031 3.471060 4.809510 4.204609 2.141391 34 H 4.202164 4.795793 5.765947 0.975187 3.145054 35 H 2.855707 2.270801 6.238158 3.366150 4.147171 36 H 2.465269 7.207797 10.669452 6.087044 6.833508 37 H 4.452834 8.700261 11.433186 6.626890 7.264337 38 H 6.804060 10.778914 12.754589 8.023756 8.746607 39 H 7.145588 9.726431 9.837714 5.799550 7.363125 40 H 4.941017 7.348790 8.050625 3.627005 5.530322 41 H 6.616491 4.527150 2.594897 2.261612 3.734067 42 H 8.889228 4.520054 2.593333 6.000565 6.088527 43 H 7.344413 2.558534 4.520391 5.773871 5.436586 44 H 4.164075 2.311417 6.126292 3.369026 2.081932 45 H 3.519713 3.836755 6.770710 2.741728 2.043077 46 H 4.241577 4.673881 5.549498 2.586754 5.149965 47 H 3.505953 4.421076 6.632142 3.931052 5.969769 48 H 4.639455 3.521014 4.927555 3.328687 5.260952 6 7 8 9 10 6 N 0.000000 7 N 2.273565 0.000000 8 N 4.402677 6.383713 0.000000 9 N 9.044143 11.107082 7.632528 0.000000 10 C 1.324945 1.364640 5.684339 9.782898 0.000000 11 C 2.218030 1.321887 5.634045 11.221550 2.093299 12 C 2.437664 3.611266 3.354555 9.980976 3.476927 13 C 3.306602 4.370098 2.976483 9.999136 4.269383 14 C 4.619700 5.880603 2.483808 10.054059 5.719392 15 C 5.734111 6.877922 3.188258 10.379053 6.743097 16 C 4.704008 6.417447 1.304180 8.896309 5.967521 17 C 5.999431 8.034550 2.312547 7.768004 7.323136 18 C 5.190844 7.326857 1.385067 6.863489 6.494160 19 C 8.125005 10.251260 6.502066 1.147266 8.951640 20 C 5.544011 7.787968 2.467511 5.391246 6.758423 21 C 6.462132 8.733062 3.743121 4.826473 7.639457 22 C 7.168462 9.429190 4.888643 3.501671 8.230020 23 C 7.074814 9.274932 5.102076 2.579608 8.027449 24 C 6.238936 8.383391 4.255520 3.505577 7.184467 25 C 5.420467 7.599931 2.871524 4.830630 6.507975 26 C 4.046238 4.310452 4.446163 11.351918 4.637765 27 C 4.405707 4.340464 5.229755 11.551307 4.717638 28 C 5.490025 4.905401 6.583368 12.876952 5.564504 29 C 6.187658 5.409693 7.244796 13.950907 6.265419 30 C 5.937951 5.381137 6.705982 13.796104 6.204868 31 C 4.935915 4.854297 5.367609 12.560629 5.442750 32 H 2.102949 2.154299 6.300475 9.458553 1.081130 33 H 3.245752 2.150442 6.130142 12.175415 3.153670 34 H 3.133948 4.866462 1.995534 8.149467 4.229885 35 H 5.116384 6.152503 3.325944 10.949871 6.165553 36 H 6.864426 8.929667 3.354233 7.721368 8.177220 37 H 6.849560 9.088324 4.085370 5.630209 8.061296 38 H 8.004733 10.253015 5.848775 3.482049 9.039146 39 H 6.485174 8.497184 4.893656 3.489695 7.295853 40 H 5.005424 7.063344 2.518966 5.645858 6.060603 41 H 4.182806 4.364800 4.992609 10.764546 4.486749 42 H 7.129833 6.124870 8.320456 14.956837 7.083249 43 H 6.733408 6.080089 7.453821 14.693446 6.986593 44 H 3.270416 3.999319 4.066277 10.908443 4.142456 45 H 2.509653 4.204991 2.734480 9.144702 3.752102 46 H 5.599905 6.859453 3.003679 9.651442 6.582325 47 H 6.637030 7.883423 3.487976 10.567163 7.713305 48 H 6.082228 6.879711 4.192117 11.337175 6.944479 11 12 13 14 15 11 C 0.000000 12 C 2.537126 0.000000 13 C 3.345726 1.560956 0.000000 14 C 4.789220 2.564321 1.573186 0.000000 15 C 5.857925 3.936752 2.566858 1.540604 0.000000 16 C 5.449124 2.972895 2.529587 1.507682 2.492836 17 C 7.218495 4.777892 4.830409 3.932116 4.708675 18 C 6.649052 4.362567 4.279933 3.685027 4.376810 19 C 10.278332 8.919334 8.930384 8.938274 9.293551 20 C 7.332641 5.325515 5.284906 4.945144 5.505546 21 C 8.337677 6.375298 6.536682 6.165062 6.803083 22 C 9.196930 7.447264 7.599646 7.362198 7.917206 23 C 9.169210 7.630823 7.630031 7.559504 7.963463 24 C 8.260592 6.776134 6.588442 6.604933 6.891825 25 C 7.298856 5.581752 5.333856 5.241464 5.581175 26 C 3.241199 2.519131 1.528211 2.548458 3.021249 27 C 3.593136 3.579858 2.542347 3.645758 3.699989 28 C 4.245598 4.715275 3.818030 4.797008 4.710543 29 C 4.587382 5.072284 4.360230 5.148830 5.158635 30 C 4.310823 4.386827 3.855368 4.439168 4.694430 31 C 3.647377 3.108956 2.564289 3.133010 3.654280 32 H 3.135964 4.463354 5.197117 6.620617 7.586729 33 H 1.080766 2.873426 3.533943 4.856758 5.870102 34 H 4.262631 2.627015 1.934591 2.543250 3.137741 35 H 4.937021 2.773502 2.175022 1.092673 2.162332 36 H 8.142182 5.735049 5.889290 4.969954 5.710978 37 H 8.606945 6.539179 6.834211 6.335523 7.085232 38 H 10.044347 8.312327 8.564142 8.296117 8.898719 39 H 8.485060 7.226347 6.923874 7.076814 7.228797 40 H 6.732365 5.089421 4.610371 4.610764 4.803163 41 H 3.857771 3.821750 2.738233 3.893437 3.849351 42 H 5.412779 6.117157 5.443434 6.201589 6.128345 43 H 4.983403 5.063070 4.699997 5.107286 5.406759 44 H 2.767702 1.091125 2.192217 2.837388 4.257236 45 H 3.325584 1.090240 2.185580 2.753503 4.193567 46 H 5.997409 4.216392 2.774391 2.168135 1.091675 47 H 6.827386 4.737645 3.522147 2.180241 1.093277 48 H 5.831601 4.259487 2.827576 2.177596 1.092647 16 17 18 19 20 16 C 0.000000 17 C 2.446426 0.000000 18 C 2.239272 1.373349 0.000000 19 C 7.758359 6.634508 5.716242 0.000000 20 C 3.605394 2.543351 1.472367 4.243991 0.000000 21 C 4.739474 3.041964 2.509629 3.727705 1.405696 22 C 5.995615 4.422632 3.783483 2.459043 2.430281 23 C 6.342941 5.227010 4.283915 1.432345 2.811650 24 C 5.549654 4.957328 3.771774 2.460626 2.429775 25 C 4.163174 3.773748 2.491632 3.730147 1.405299 26 C 3.876200 6.263431 5.776090 10.311067 6.779716 27 C 4.903565 7.279152 6.600973 10.574816 7.415870 28 C 6.160211 8.572532 7.957180 11.920286 8.801570 29 C 6.600832 9.015115 8.588129 12.954965 9.583072 30 C 5.881013 8.222862 7.977946 12.750112 9.107280 31 C 4.529830 6.853067 6.613891 11.494447 7.765679 32 H 6.749561 7.918191 6.999787 8.721745 7.049153 33 H 5.728220 7.641507 7.203483 11.203349 8.036929 34 H 2.513252 4.260397 3.235731 7.105487 3.817608 35 H 2.123490 4.279256 4.344671 9.820718 5.712793 36 H 3.505946 1.079793 2.212354 6.627343 2.942529 37 H 4.849952 2.754178 2.735136 4.592691 2.164088 38 H 6.886431 5.087689 4.658349 2.677171 3.413846 39 H 6.188355 5.896119 4.641107 2.680401 3.412976 40 H 3.777145 4.040860 2.689344 4.604160 2.152937 41 H 4.935803 7.197781 6.344061 9.831093 6.973303 42 H 7.667073 10.083708 9.667038 13.976360 10.656365 43 H 6.514888 8.766107 8.664212 13.629523 9.868445 44 H 3.386204 5.126012 4.983182 9.831438 6.087508 45 H 2.561250 3.911821 3.503545 8.068903 4.428007 46 H 2.772729 4.832766 4.218085 8.602644 5.111638 47 H 2.706726 4.529259 4.431466 9.473286 5.616140 48 H 3.444918 5.739834 5.429819 10.267573 6.549899 21 22 23 24 25 21 C 0.000000 22 C 1.387760 0.000000 23 C 2.418520 1.405643 0.000000 24 C 2.792175 2.428764 1.404577 0.000000 25 C 2.418226 2.793756 2.419432 1.388828 0.000000 26 C 8.054551 9.094246 9.049826 7.935961 6.726247 27 C 8.748039 9.655070 9.412341 8.187017 7.103321 28 C 10.134469 11.043561 10.780708 9.536995 8.476143 29 C 10.877692 11.886690 11.752609 10.565516 9.423245 30 C 10.336571 11.444898 11.473377 10.380499 9.149912 31 C 8.972792 10.103831 10.189919 9.145788 7.883837 32 H 7.837861 8.256345 7.943564 7.154627 6.676229 33 H 9.072195 10.016550 10.044486 9.116560 8.073980 34 H 5.149082 6.027806 5.858739 4.727227 3.548666 35 H 6.822617 8.091732 8.418715 7.550881 6.174104 36 H 2.939774 4.264886 5.291710 5.297863 4.297647 37 H 1.084977 2.135765 3.396132 3.876864 3.406219 38 H 2.150584 1.084546 2.158893 3.410332 3.878260 39 H 3.876721 3.410628 2.158086 1.084559 2.150653 40 H 3.399139 3.877255 3.402136 2.146160 1.083517 41 H 8.323639 9.115736 8.740057 7.461954 6.480390 42 H 11.956672 12.955018 12.793569 11.587386 10.466665 43 H 11.049306 12.210199 12.324048 11.279170 10.015898 44 H 7.056099 8.206801 8.514416 7.730050 6.499153 45 H 5.379284 6.471664 6.760717 6.028848 4.841567 46 H 6.473694 7.459067 7.335726 6.169524 4.939423 47 H 6.822632 7.977381 8.128495 7.151695 5.838650 48 H 7.862318 8.963168 8.960215 7.837524 6.555355 26 27 28 29 30 26 C 0.000000 27 C 1.397999 0.000000 28 C 2.413110 1.389584 0.000000 29 C 2.832453 2.435899 1.389670 0.000000 30 C 2.450531 2.795529 2.389646 1.394592 0.000000 31 C 1.398302 2.385157 2.727731 2.398760 1.387517 32 H 5.613036 5.558621 6.378577 7.168712 7.211598 33 H 3.043688 3.475236 3.857817 3.892076 3.500073 34 H 3.210514 3.628360 5.017525 5.901074 5.656600 35 H 2.760828 4.045485 5.002351 5.054945 4.096541 36 H 7.316403 8.353751 9.641698 10.052915 9.215645 37 H 8.358753 9.191107 10.561309 11.189380 10.524625 38 H 10.072762 10.677925 12.066891 12.879422 12.391780 39 H 8.156395 8.223373 9.523118 10.646204 10.602685 40 H 5.906074 6.168865 7.522600 8.520758 8.339145 41 H 2.150448 1.081449 2.148978 3.409429 3.876811 42 H 3.915773 3.409221 2.147432 1.083646 2.170202 43 H 3.415504 3.878815 3.388972 2.170863 1.083973 44 H 2.733793 3.973930 4.903350 4.955137 4.024887 45 H 3.466027 4.491058 5.710651 6.128876 5.424300 46 H 3.342704 3.694733 4.799764 5.512240 5.283331 47 H 4.029731 4.760240 5.691024 6.022529 5.463308 48 H 2.684025 3.213231 3.975083 4.304586 3.919873 31 32 33 34 35 31 C 0.000000 32 H 6.484390 0.000000 33 H 3.046467 4.167450 0.000000 34 H 4.450340 4.856936 4.845719 0.000000 35 H 2.821560 7.141348 4.804310 3.538885 0.000000 36 H 7.849210 8.721900 8.573834 5.297128 5.226368 37 H 9.141085 8.328962 9.277914 5.688805 6.841015 38 H 11.036923 9.023686 10.868996 7.053570 8.964042 39 H 9.442349 7.171593 9.364449 4.997951 8.084725 40 H 7.128878 6.297320 7.466156 2.752071 5.625783 41 H 3.373405 5.183851 4.021042 3.191383 4.534336 42 H 3.394546 7.941851 4.654507 6.953848 6.063677 43 H 2.135922 8.013073 4.050384 6.574095 4.562572 44 H 2.792218 5.177644 2.741356 3.623940 2.605014 45 H 4.101964 4.599879 3.821293 2.525648 3.063630 46 H 4.281834 7.317249 6.163481 2.697872 3.063314 47 H 4.465182 8.551944 6.812286 3.958106 2.528278 48 H 3.114431 7.831708 5.679271 3.790923 2.480807 36 37 38 39 40 36 H 0.000000 37 H 2.319619 0.000000 38 H 4.727544 2.462006 0.000000 39 H 6.312143 4.961358 4.304714 0.000000 40 H 4.766885 4.301888 4.961769 2.477286 0.000000 41 H 8.273467 8.877858 10.160658 7.394322 5.500009 42 H 11.117496 12.272942 13.952143 11.628092 9.545270 43 H 9.708715 11.152445 13.124566 11.555519 9.248902 44 H 6.016763 7.077038 9.017068 8.239395 6.054740 45 H 4.817298 5.496681 7.296663 6.593273 4.523493 46 H 5.846415 6.912864 8.486319 6.391333 4.055319 47 H 5.425320 7.014348 8.910473 7.564559 5.173762 48 H 6.740338 8.146911 9.955320 8.097734 5.712153 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960189 2.535914 0.000000 44 H 4.462687 5.952075 4.499168 0.000000 45 H 4.571909 7.184478 6.067943 1.775087 0.000000 46 H 3.532893 6.474968 6.117590 4.771905 4.395188 47 H 4.927664 6.944482 6.044577 4.952386 4.849828 48 H 3.563836 5.207962 4.621982 4.450355 4.753517 46 47 48 46 H 0.000000 47 H 1.778625 0.000000 48 H 1.773142 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320786 0.0727529 0.0650945 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8404558886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7818101138 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000551 0.000232 -0.000354 Rot= 1.000000 -0.000001 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120212 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002054 0.000005557 -0.000022054 2 9 0.000001936 0.000001484 -0.000003228 3 9 0.000005348 -0.000000616 -0.000003325 4 8 0.000000835 0.000007357 0.000005792 5 7 -0.000001333 0.000009966 -0.000006102 6 7 0.000003647 -0.000004708 -0.000010754 7 7 0.000004858 0.000002699 0.000000098 8 7 -0.000007093 -0.000000455 0.000000748 9 7 0.027137804 -0.015855808 0.024749161 10 6 -0.000002082 0.000000516 -0.000001198 11 6 -0.000006558 0.000003314 0.000008232 12 6 -0.000004880 -0.000001697 -0.000000698 13 6 0.000001039 -0.000014747 0.000004643 14 6 -0.000006289 -0.000000468 -0.000005218 15 6 -0.000000845 0.000004030 -0.000003032 16 6 -0.000021992 0.000010240 0.000000060 17 6 0.000026308 -0.000000934 -0.000002932 18 6 -0.000037227 0.000006364 -0.000007201 19 6 -0.026548173 0.015513759 -0.024211971 20 6 0.000076331 -0.000039012 0.000069966 21 6 -0.000062358 0.000037747 -0.000128217 22 6 0.000403292 -0.000164528 -0.000155697 23 6 -0.000764144 0.000446444 -0.000701317 24 6 -0.000074385 -0.000029358 0.000460051 25 6 -0.000117401 0.000068225 -0.000039767 26 6 0.000015849 0.000002665 0.000003759 27 6 -0.000002192 -0.000001548 -0.000001858 28 6 -0.000004707 0.000001714 0.000003325 29 6 0.000001666 0.000000123 -0.000000209 30 6 -0.000000930 -0.000000793 -0.000000253 31 6 -0.000001274 -0.000000086 0.000000988 32 1 -0.000000420 0.000000727 0.000000598 33 1 -0.000000978 0.000000821 0.000001237 34 1 -0.000008738 -0.000012228 0.000006480 35 1 0.000004799 0.000003924 -0.000002284 36 1 0.000002928 0.000001929 -0.000002018 37 1 -0.000010837 0.000003835 -0.000010679 38 1 -0.000008432 0.000000507 0.000017763 39 1 0.000015238 -0.000004146 -0.000010536 40 1 -0.000011449 0.000004188 -0.000005410 41 1 0.000000146 0.000000689 0.000001462 42 1 0.000000231 -0.000000281 -0.000000385 43 1 0.000000163 -0.000000014 -0.000000257 44 1 -0.000008742 -0.000010501 0.000001609 45 1 0.000010948 0.000004145 0.000002181 46 1 0.000003234 0.000002588 -0.000003177 47 1 0.000003608 -0.000002339 0.000004637 48 1 -0.000004697 -0.000001289 -0.000003013 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137804 RMS 0.004665072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004925 RMS 0.002481832 Search for a local minimum. Step number 242 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312010 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31653 -0.00002 0.00000 -0.00002 -0.00002 3.31650 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58097 -0.00000 0.00000 -0.00000 -0.00000 2.58097 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55920 -0.00000 0.00000 -0.00000 -0.00000 2.55920 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57879 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49801 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59524 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78237 0.00005 0.00000 0.00007 0.00007 2.78244 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65638 -0.00012 0.00000 -0.00014 -0.00014 2.65624 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62450 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64184 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86816 -0.00001 0.00000 -0.00001 -0.00001 1.86815 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10184 0.00000 0.00000 0.00001 0.00001 2.10184 A5 2.26490 -0.00000 0.00000 -0.00000 -0.00000 2.26489 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96724 0.00001 0.00000 0.00002 0.00002 1.96726 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95479 0.00000 0.00000 0.00000 0.00000 1.95479 A16 1.90927 -0.00000 0.00000 -0.00000 -0.00000 1.90926 A17 1.85682 0.00000 0.00000 0.00000 0.00000 1.85683 A18 1.92412 0.00000 0.00000 0.00000 0.00000 1.92412 A19 1.91594 -0.00000 0.00000 -0.00000 -0.00000 1.91594 A20 1.90115 0.00000 0.00000 0.00000 0.00000 1.90115 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92501 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A23 1.86773 0.00000 0.00000 0.00000 0.00000 1.86773 A24 1.91650 -0.00000 0.00000 -0.00000 -0.00000 1.91650 A25 1.90701 -0.00000 0.00000 -0.00000 -0.00000 1.90701 A26 1.92867 0.00000 0.00000 0.00000 0.00000 1.92868 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92623 -0.00001 0.00000 -0.00001 -0.00001 1.92622 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91501 0.00000 0.00000 0.00001 0.00001 1.91502 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16306 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93160 0.00001 0.00000 0.00002 0.00002 1.93161 A43 2.11018 -0.00001 0.00000 -0.00001 -0.00001 2.11018 A44 2.24110 -0.00001 0.00000 -0.00001 -0.00001 2.24109 A45 1.98853 -0.00002 0.00000 -0.00002 -0.00002 1.98850 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21065 0.00001 0.00000 0.00001 0.00001 2.21067 A48 2.11819 0.00003 0.00000 0.00004 0.00004 2.11823 A49 2.09339 0.00004 0.00000 0.00005 0.00005 2.09343 A50 2.07161 -0.00007 0.00000 -0.00009 -0.00009 2.07152 A51 2.11034 -0.00002 0.00000 -0.00003 -0.00003 2.11031 A52 2.09628 -0.00000 0.00000 -0.00000 -0.00000 2.09628 A53 2.07637 0.00003 0.00000 0.00003 0.00003 2.07640 A54 2.09346 0.00007 0.00000 0.00009 0.00009 2.09354 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09968 0.00001 0.00000 0.00001 0.00001 2.09969 A59 2.08736 -0.00002 0.00000 -0.00002 -0.00002 2.08734 A60 2.09477 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08867 -0.00003 0.00000 -0.00004 -0.00004 2.08864 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10877 -0.00002 0.00000 -0.00003 -0.00003 2.10874 A64 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08064 A65 2.09376 0.00002 0.00000 0.00003 0.00003 2.09379 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09294 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A82 2.05063 -0.00000 0.00000 -0.00000 -0.00000 2.05063 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13964 0.00000 0.00000 0.00001 0.00001 3.13965 A85 3.14454 -0.00001 0.00000 -0.00001 -0.00001 3.14453 D1 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D2 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13275 D3 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D4 -3.10969 -0.00000 0.00000 -0.00000 -0.00000 -3.10969 D5 1.16504 0.00001 0.00000 0.00001 0.00001 1.16504 D6 -0.95052 0.00001 0.00000 0.00001 0.00001 -0.95051 D7 -3.04922 0.00001 0.00000 0.00001 0.00001 -3.04921 D8 0.01099 0.00000 0.00000 0.00000 0.00000 0.01099 D9 3.06138 -0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01337 -0.00000 0.00000 -0.00000 -0.00000 -0.01337 D11 3.12862 0.00000 0.00000 0.00000 0.00000 3.12862 D12 -3.05260 0.00000 0.00000 0.00000 0.00000 -3.05260 D13 0.08939 0.00000 0.00000 0.00000 0.00000 0.08939 D14 -1.58727 0.00001 0.00000 0.00001 0.00001 -1.58726 D15 2.55721 0.00001 0.00000 0.00001 0.00001 2.55722 D16 0.50618 0.00001 0.00000 0.00001 0.00001 0.50620 D17 1.44242 0.00001 0.00000 0.00001 0.00001 1.44243 D18 -0.69629 0.00001 0.00000 0.00001 0.00001 -0.69628 D19 -2.74731 0.00001 0.00000 0.00001 0.00001 -2.74730 D20 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D21 3.12869 -0.00000 0.00000 -0.00000 -0.00000 3.12869 D22 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D23 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D24 0.00917 0.00000 0.00000 0.00000 0.00000 0.00917 D25 -3.13284 -0.00000 0.00000 -0.00000 -0.00000 -3.13284 D26 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D27 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13986 D28 0.01296 -0.00000 0.00000 -0.00000 -0.00000 0.01296 D29 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 D30 0.90366 0.00001 0.00000 0.00002 0.00002 0.90368 D31 3.02432 0.00001 0.00000 0.00001 0.00001 3.02433 D32 -1.14091 0.00001 0.00000 0.00002 0.00002 -1.14089 D33 3.03390 0.00001 0.00000 0.00002 0.00002 3.03392 D34 -1.12863 0.00001 0.00000 0.00001 0.00001 -1.12861 D35 0.98933 0.00001 0.00000 0.00002 0.00002 0.98935 D36 -1.15489 0.00001 0.00000 0.00001 0.00001 -1.15487 D37 0.96577 0.00001 0.00000 0.00001 0.00001 0.96578 D38 3.08373 0.00001 0.00000 0.00001 0.00001 3.08375 D39 -1.01853 -0.00000 0.00000 -0.00000 -0.00000 -1.01854 D40 1.10906 -0.00000 0.00000 -0.00000 -0.00000 1.10906 D41 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D42 -3.13518 -0.00000 0.00000 -0.00000 -0.00000 -3.13518 D43 -1.00758 -0.00000 0.00000 -0.00000 -0.00000 -1.00758 D44 1.05850 -0.00000 0.00000 -0.00000 -0.00000 1.05850 D45 1.04310 -0.00000 0.00000 -0.00000 -0.00000 1.04310 D46 -3.11249 -0.00000 0.00000 -0.00000 -0.00000 -3.11249 D47 -1.04641 -0.00000 0.00000 -0.00000 -0.00000 -1.04641 D48 -0.03473 0.00000 0.00000 0.00000 0.00000 -0.03473 D49 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D50 2.04153 0.00000 0.00000 0.00000 0.00000 2.04154 D51 -1.06394 0.00000 0.00000 0.00000 0.00000 -1.06394 D52 -2.13109 0.00000 0.00000 0.00000 0.00000 -2.13109 D53 1.04662 0.00000 0.00000 0.00000 0.00000 1.04662 D54 0.99810 -0.00001 0.00000 -0.00001 -0.00001 0.99810 D55 3.09704 -0.00001 0.00000 -0.00001 -0.00001 3.09703 D56 -1.08926 -0.00001 0.00000 -0.00001 -0.00001 -1.08927 D57 -1.13601 0.00000 0.00000 0.00000 0.00000 -1.13601 D58 0.96292 -0.00000 0.00000 -0.00000 -0.00000 0.96292 D59 3.05981 -0.00000 0.00000 -0.00000 -0.00000 3.05981 D60 3.07478 -0.00000 0.00000 -0.00000 -0.00000 3.07478 D61 -1.10947 -0.00000 0.00000 -0.00001 -0.00001 -1.10948 D62 0.98741 -0.00000 0.00000 -0.00000 -0.00000 0.98741 D63 2.35483 0.00000 0.00000 0.00000 0.00000 2.35484 D64 -0.79607 0.00000 0.00000 0.00000 0.00000 -0.79606 D65 -1.78722 0.00000 0.00000 0.00000 0.00000 -1.78722 D66 1.34507 0.00000 0.00000 0.00000 0.00000 1.34507 D67 0.29355 0.00000 0.00000 0.00000 0.00000 0.29355 D68 -2.85735 0.00000 0.00000 0.00000 0.00000 -2.85735 D69 -0.01299 -0.00000 0.00000 -0.00000 -0.00000 -0.01299 D70 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D71 3.10189 0.00000 0.00000 0.00000 0.00000 3.10189 D72 -0.02837 0.00000 0.00000 0.00000 0.00000 -0.02837 D73 2.87846 0.00001 0.00000 0.00001 0.00001 2.87847 D74 -0.26370 0.00001 0.00000 0.00001 0.00001 -0.26369 D75 -0.27503 0.00001 0.00000 0.00001 0.00001 -0.27501 D76 2.86600 0.00001 0.00000 0.00001 0.00001 2.86602 D77 3.12887 0.00000 0.00000 0.00000 0.00000 3.12887 D78 -0.03395 0.00000 0.00000 0.00000 0.00000 -0.03395 D79 -0.01216 0.00000 0.00000 0.00000 0.00000 -0.01216 D80 3.10820 0.00000 0.00000 0.00000 0.00000 3.10820 D81 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D82 0.00317 -0.00000 0.00000 -0.00000 -0.00000 0.00317 D83 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D84 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D85 0.00650 0.00000 0.00000 0.00000 0.00000 0.00650 D86 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D87 -3.11409 0.00000 0.00000 0.00000 0.00000 -3.11409 D88 0.01744 -0.00000 0.00000 -0.00000 -0.00000 0.01744 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D91 0.00960 -0.00000 0.00000 -0.00000 -0.00000 0.00960 D92 -3.12911 -0.00000 0.00000 -0.00000 -0.00000 -3.12911 D93 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D94 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D96 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D97 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D98 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D99 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D100 0.00426 0.00000 0.00000 0.00000 0.00000 0.00427 D101 -3.10842 -0.00000 0.00000 -0.00000 -0.00000 -3.10842 D102 0.02082 -0.00000 0.00000 -0.00000 -0.00000 0.02081 D103 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02598 0.00000 0.00000 0.00000 0.00000 -0.02598 D106 3.10586 0.00000 0.00000 0.00000 0.00000 3.10586 D107 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D108 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D109 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D110 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D111 0.01288 -0.00000 0.00000 -0.00000 -0.00000 0.01288 D112 -3.12682 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D116 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D122 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032642 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.382607D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012794 7.923719 6.659098 2 9 0 -2.049710 10.793273 2.835154 3 9 0 2.376251 9.526965 -0.065022 4 8 0 1.080617 8.396716 4.428009 5 7 0 1.116986 11.147839 5.105650 6 7 0 2.113826 10.853476 5.984094 7 7 0 2.783182 12.457661 4.518608 8 7 0 -0.512413 7.355116 6.481984 9 7 0 3.796755 4.317503 12.037914 10 6 0 3.082383 11.667126 5.589950 11 6 0 1.542636 12.097079 4.238577 12 6 0 -0.119968 10.396331 5.121875 13 6 0 -0.069616 9.166432 4.161983 14 6 0 -1.365154 8.293160 4.346051 15 6 0 -1.340659 7.064507 3.416927 16 6 0 -1.496196 7.844549 5.779467 17 6 0 -2.218494 7.247971 8.039410 18 6 0 -0.891754 7.016762 7.770407 19 6 0 3.000678 4.782817 11.311708 20 6 0 0.107082 6.452476 8.693380 21 6 0 -0.131081 6.385045 10.077033 22 6 0 0.810837 5.837546 10.936763 23 6 0 2.025705 5.348324 10.426899 24 6 0 2.278227 5.420697 9.047336 25 6 0 1.327779 5.966983 8.194530 26 6 0 0.044619 9.657226 2.719240 27 6 0 1.171812 9.351113 1.951041 28 6 0 1.279406 9.837560 0.653838 29 6 0 0.299571 10.633285 0.072523 30 6 0 -0.829857 10.947095 0.828039 31 6 0 -0.934305 10.457452 2.122080 32 1 0 4.036944 11.696883 6.096674 33 1 0 0.922328 12.480812 3.441067 34 1 0 0.968456 8.013432 5.317682 35 1 0 -2.229053 8.914520 4.098011 36 1 0 -2.764858 7.040702 8.947416 37 1 0 -1.052491 6.781415 10.490649 38 1 0 0.619640 5.792778 12.003397 39 1 0 3.216785 5.046663 8.652998 40 1 0 1.521238 6.017049 7.129597 41 1 0 1.961533 8.745645 2.374457 42 1 0 0.425620 10.993990 -0.941525 43 1 0 -1.628780 11.563334 0.431846 44 1 0 -0.947036 11.053977 4.849819 45 1 0 -0.260570 10.057456 6.148528 46 1 0 -0.443941 6.473087 3.611541 47 1 0 -2.222014 6.439280 3.582928 48 1 0 -1.329514 7.378178 2.370330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876927 0.000000 3 F 8.765044 5.440927 0.000000 4 O 4.685883 4.252014 4.810765 0.000000 5 N 5.464726 3.912650 5.563168 2.833584 0.000000 6 N 5.943175 5.220581 6.198411 3.086193 1.360883 7 N 7.663659 5.381546 5.455661 4.404340 2.199196 8 N 2.570328 5.242478 7.478275 2.800265 4.351319 9 N 9.397149 12.680991 13.252826 9.051410 10.094104 10 C 7.232382 5.889898 6.087497 4.006589 2.089735 11 C 6.635345 4.071173 5.081472 3.733903 1.354272 12 C 4.104303 3.018370 5.821581 2.433376 1.447440 13 C 4.054900 2.885803 4.896920 1.409351 2.494896 14 C 2.863807 3.000332 5.914216 2.449334 3.858393 15 C 3.747794 3.839911 5.657127 2.942727 5.056224 16 C 1.755018 4.203609 7.210022 2.961636 4.265497 17 C 1.729973 6.299360 9.591002 5.024536 5.911120 18 C 2.560545 6.321363 8.852962 4.118998 5.310533 19 C 8.226414 11.553526 12.342076 8.008258 9.087186 20 C 4.004558 7.603491 9.555691 4.787612 5.994843 21 C 4.728009 8.692435 10.909614 6.117721 6.996894 22 C 6.104972 9.918570 11.709040 6.999001 7.892706 23 C 6.798195 10.192697 11.298865 6.795040 7.923120 24 C 6.321685 9.283686 9.995305 5.623979 7.048796 25 C 5.002694 7.963882 9.054997 4.489028 6.035468 26 C 5.279706 2.385425 3.633950 2.362640 3.011121 27 C 6.458652 3.638638 2.355018 2.656042 3.630811 28 C 7.625544 4.093231 1.347701 4.044740 4.643474 29 C 7.854711 3.629993 2.357002 4.958078 5.124969 30 C 6.921508 2.353766 3.618488 4.807716 4.704089 31 C 5.596825 1.365788 4.075415 3.691050 3.685935 32 H 8.015728 6.964293 6.740396 4.734492 3.132050 33 H 6.827005 3.471012 4.809550 4.204635 2.141389 34 H 4.202117 4.795809 5.765950 0.975195 3.145079 35 H 2.855714 2.270833 6.238169 3.366145 4.147170 36 H 2.465277 7.207841 10.669421 6.086993 6.833480 37 H 4.452912 8.700348 11.433132 6.626836 7.264331 38 H 6.804191 10.779010 12.754473 8.023683 8.746595 39 H 7.145680 9.726603 9.837860 5.799707 7.363232 40 H 4.941074 7.348893 8.050659 3.627057 5.530352 41 H 6.616467 4.527151 2.594901 2.261601 3.734061 42 H 8.889248 4.520050 2.593333 6.000563 6.088512 43 H 7.344451 2.558528 4.520393 5.773874 5.436572 44 H 4.164056 2.311434 6.126309 3.369026 2.081933 45 H 3.519695 3.836782 6.770705 2.741719 2.043082 46 H 4.241573 4.673894 5.549484 2.586744 5.149967 47 H 3.505954 4.421099 6.632148 3.931042 5.969768 48 H 4.639459 3.521025 4.927567 3.328693 5.260958 6 7 8 9 10 6 N 0.000000 7 N 2.273565 0.000000 8 N 4.402675 6.383710 0.000000 9 N 9.066418 11.127869 7.659267 0.000000 10 C 1.324945 1.364639 5.684340 9.803241 0.000000 11 C 2.218025 1.321889 5.634032 11.244222 2.093296 12 C 2.437671 3.611273 3.354535 10.006222 3.476934 13 C 3.306603 4.370106 2.976464 10.024531 4.269386 14 C 4.619708 5.880607 2.483808 10.080471 5.719398 15 C 5.734116 6.877926 3.188263 10.404829 6.743102 16 C 4.704016 6.417448 1.304187 8.923202 5.967528 17 C 5.999416 8.034531 2.312525 7.794799 7.323120 18 C 5.190838 7.326851 1.385070 6.890553 6.494155 19 C 8.125446 10.251670 6.502673 1.173725 8.952033 20 C 5.544010 7.787970 2.467550 5.418275 6.758422 21 C 6.462092 8.733023 3.743105 4.852595 7.639415 22 C 7.168421 9.429146 4.888667 3.526864 8.229966 23 C 7.074813 9.274931 5.102118 2.606641 8.027447 24 C 6.239036 8.383509 4.255665 3.530795 7.184572 25 C 5.420490 7.599968 2.871591 4.856771 6.508003 26 C 4.046220 4.310439 4.446148 11.376680 4.637745 27 C 4.405677 4.340455 5.229729 11.574651 4.717611 28 C 5.489988 4.905377 6.583345 12.899817 5.564462 29 C 6.187623 5.409653 7.244784 13.974619 6.265371 30 C 5.937923 5.381093 6.705981 13.820938 6.204826 31 C 4.935897 4.854265 5.367610 12.585931 5.442721 32 H 2.102949 2.154297 6.300480 9.476881 1.081130 33 H 3.245747 2.150443 6.130124 12.198677 3.153667 34 H 3.133979 4.866510 1.995482 8.174392 4.229929 35 H 5.116390 6.152499 3.325947 10.976565 6.165555 36 H 6.864406 8.929643 3.354209 7.747371 8.177200 37 H 6.849546 9.088313 4.085366 5.655093 8.061279 38 H 8.004702 10.252982 5.848798 3.503097 9.039102 39 H 6.485264 8.497299 4.893789 3.510797 7.295948 40 H 5.005434 7.063374 2.519040 5.670803 6.060616 41 H 4.182777 4.364809 4.992570 10.786977 4.486731 42 H 7.129795 6.124825 8.320444 14.980182 7.083196 43 H 6.733383 6.080037 7.453828 14.718672 6.986549 44 H 3.270421 3.999319 4.066255 10.934000 4.142459 45 H 2.509669 4.205002 2.734458 9.170268 3.752117 46 H 5.599909 6.859462 3.003682 9.676456 6.582333 47 H 6.637035 7.883425 3.487982 10.593125 7.713310 48 H 6.082234 6.879717 4.192122 11.362594 6.944484 11 12 13 14 15 11 C 0.000000 12 C 2.537127 0.000000 13 C 3.345731 1.560955 0.000000 14 C 4.789217 2.564317 1.573183 0.000000 15 C 5.857924 3.936748 2.566855 1.540604 0.000000 16 C 5.449115 2.972881 2.529577 1.507682 2.492840 17 C 7.218468 4.777865 4.830384 3.932112 4.708673 18 C 6.649038 4.362553 4.279921 3.685039 4.376824 19 C 10.278789 8.919866 8.930921 8.938868 9.294131 20 C 7.332642 5.325523 5.284916 4.945186 5.505587 21 C 8.337640 6.375276 6.536644 6.165062 6.803070 22 C 9.196901 7.447271 7.599627 7.362232 7.917216 23 C 9.169208 7.630831 7.630039 7.559543 7.963504 24 C 8.260711 6.776247 6.588595 6.605100 6.892021 25 C 7.298891 5.581784 5.333913 5.241543 5.581273 26 C 3.241191 2.519130 1.528213 2.548460 3.021250 27 C 3.593140 3.579855 2.542344 3.645756 3.699986 28 C 4.245594 4.715276 3.818030 4.797010 4.710544 29 C 4.587364 5.072289 4.360234 5.148839 5.158640 30 C 4.310795 4.386834 3.855374 4.439181 4.694439 31 C 3.647351 3.108962 2.564297 3.133024 3.654289 32 H 3.135962 4.463361 5.197119 6.620625 7.586736 33 H 1.080766 2.873422 3.533948 4.856748 5.870098 34 H 4.262666 2.627017 1.934591 2.543236 3.137728 35 H 4.937011 2.773499 2.175022 1.092673 2.162330 36 H 8.142151 5.735020 5.889264 4.969947 5.710973 37 H 8.606938 6.539186 6.834206 6.335552 7.085247 38 H 10.044330 8.312344 8.564134 8.296159 8.898738 39 H 8.485179 7.226459 6.924027 7.076984 7.228999 40 H 6.732401 5.089462 4.610441 4.610864 4.803284 41 H 3.857788 3.821743 2.738225 3.893427 3.849342 42 H 5.412761 6.117162 5.443438 6.201598 6.128351 43 H 4.983368 5.063080 4.700006 5.107303 5.406771 44 H 2.767697 1.091125 2.192216 2.837378 4.257228 45 H 3.325587 1.090239 2.185577 2.753501 4.193564 46 H 5.997412 4.216386 2.774385 2.168134 1.091675 47 H 6.827383 4.737637 3.522141 2.180238 1.093276 48 H 5.831605 4.259489 2.827581 2.177599 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446419 0.000000 18 C 2.239292 1.373340 0.000000 19 C 7.758980 6.635110 5.716847 0.000000 20 C 3.605448 2.543382 1.472402 4.244561 0.000000 21 C 4.739490 3.042013 2.509624 3.728199 1.405619 22 C 5.995679 4.422759 3.783540 2.459358 2.430263 23 C 6.342992 5.227045 4.283947 1.432919 2.811647 24 C 5.549802 4.957353 3.771836 2.460936 2.429758 25 C 4.163246 3.773732 2.491634 3.730635 1.405225 26 C 3.876196 6.263417 5.776083 10.311578 6.779725 27 C 4.903554 7.279122 6.600949 10.575262 7.415853 28 C 6.160205 8.572512 7.957160 11.920713 8.801555 29 C 6.600836 9.015115 8.588127 12.955432 9.583078 30 C 5.881024 8.222877 7.977960 12.750633 9.107308 31 C 4.529841 6.853079 6.613906 11.494991 7.765713 32 H 6.749573 7.918179 6.999784 8.722083 7.049149 33 H 5.728202 7.641475 7.203466 11.203823 8.036930 34 H 2.513219 4.260326 3.235675 7.105993 3.817575 35 H 2.123490 4.279267 4.344692 9.821328 5.712845 36 H 3.505934 1.079791 2.212339 6.627921 2.942547 37 H 4.849986 2.754235 2.735131 4.593116 2.164021 38 H 6.886496 5.087808 4.658395 2.677274 3.413814 39 H 6.188500 5.896144 4.641158 2.680495 3.412945 40 H 3.777236 4.040857 2.689348 4.604576 2.152871 41 H 4.935783 7.197732 6.344018 9.831494 6.973263 42 H 7.667078 10.083709 9.667036 13.976813 10.656369 43 H 6.514905 8.766136 8.664237 13.630065 9.868487 44 H 3.386185 5.125990 4.983172 9.831984 6.087523 45 H 2.561237 3.911791 3.503528 8.069447 4.428015 46 H 2.772734 4.832754 4.218091 8.603196 5.111667 47 H 2.706728 4.529263 4.431485 9.473881 5.616189 48 H 3.444924 5.739836 5.429834 10.268140 6.549939 21 22 23 24 25 21 C 0.000000 22 C 1.387840 0.000000 23 C 2.418455 1.405420 0.000000 24 C 2.791955 2.428360 1.404350 0.000000 25 C 2.418030 2.793533 2.419362 1.388906 0.000000 26 C 8.054512 9.094214 9.049826 7.936119 6.726306 27 C 8.747962 9.654981 9.412312 8.187169 7.103366 28 C 10.134395 11.043470 10.780674 9.537146 8.476187 29 C 10.877648 11.886640 11.752594 10.565672 9.423300 30 C 10.336561 11.444898 11.473387 10.380661 9.149978 31 C 8.972789 10.103845 10.189939 9.145952 7.883906 32 H 7.837814 8.256274 7.943559 7.154719 6.676251 33 H 9.072161 10.016530 10.044485 9.116685 8.074018 34 H 5.148985 6.027719 5.858726 4.727377 3.548707 35 H 6.822642 8.091800 8.418762 7.551039 6.174180 36 H 2.939848 4.265053 5.291740 5.297840 4.297603 37 H 1.084981 2.135860 3.396043 3.876647 3.406046 38 H 2.150637 1.084559 2.158681 3.409934 3.878051 39 H 3.876513 3.410230 2.157869 1.084571 2.150703 40 H 3.398965 3.877036 3.402041 2.146251 1.083519 41 H 8.323530 9.115604 8.740008 7.462097 6.480421 42 H 11.956627 12.954962 12.793548 11.587541 10.466718 43 H 11.049318 12.210228 12.324070 11.279334 10.015970 44 H 7.056095 8.206836 8.514428 7.730157 6.499183 45 H 5.379268 6.471688 6.760728 6.028940 4.841585 46 H 6.473656 7.459039 7.335759 6.169732 4.939526 47 H 6.822635 7.977416 8.128545 7.151884 5.838747 48 H 7.862305 8.963171 8.960252 7.837726 6.555455 26 27 28 29 30 26 C 0.000000 27 C 1.397999 0.000000 28 C 2.413112 1.389584 0.000000 29 C 2.832456 2.435898 1.389669 0.000000 30 C 2.450533 2.795528 2.389645 1.394593 0.000000 31 C 1.398304 2.385156 2.727731 2.398761 1.387517 32 H 5.613013 5.558587 6.378524 7.168654 7.211550 33 H 3.043689 3.475260 3.857841 3.892079 3.500051 34 H 3.210519 3.628363 5.017527 5.901079 5.656608 35 H 2.760834 4.045488 5.002361 5.054962 4.096563 36 H 7.316387 8.353719 9.641676 10.052915 9.215662 37 H 8.358752 9.191071 10.561280 11.189385 10.524662 38 H 10.072744 10.677851 12.066816 12.879391 12.391798 39 H 8.156556 8.223529 9.523271 10.646362 10.602849 40 H 5.906145 6.168916 7.522649 8.520822 8.339223 41 H 2.150446 1.081449 2.148978 3.409428 3.876809 42 H 3.915776 3.409221 2.147431 1.083646 2.170202 43 H 3.415506 3.878814 3.388971 2.170863 1.083973 44 H 2.733799 3.973937 4.903363 4.955156 4.024906 45 H 3.466026 4.491050 5.710648 6.128880 5.424311 46 H 3.342698 3.694719 4.799751 5.512232 5.283329 47 H 4.029734 4.760240 5.691030 6.022542 5.463325 48 H 2.684034 3.213240 3.975093 4.304596 3.919884 31 32 33 34 35 31 C 0.000000 32 H 6.484358 0.000000 33 H 3.046441 4.167449 0.000000 34 H 4.450349 4.856980 4.845750 0.000000 35 H 2.821579 7.141352 4.804291 3.538872 0.000000 36 H 7.849223 8.721884 8.573798 5.297056 5.226376 37 H 9.141124 8.328937 9.277912 5.688732 6.841071 38 H 11.036953 9.023624 10.868988 7.053492 8.964120 39 H 9.442514 7.171672 9.364578 4.998103 8.084886 40 H 7.128962 6.297319 7.466203 2.752117 5.625881 41 H 3.373404 5.183825 4.021079 3.191381 4.534332 42 H 3.394547 7.941786 4.654511 6.953853 6.063696 43 H 2.135922 8.013023 4.050349 6.574103 4.562599 44 H 2.792232 5.177648 2.741343 3.623937 2.605006 45 H 4.101974 4.599895 3.821288 2.525637 3.063633 46 H 4.281835 7.317258 6.163482 2.697859 3.063311 47 H 4.465196 8.551951 6.812277 3.958084 2.528275 48 H 3.114441 7.831713 5.679273 3.790923 2.480806 36 37 38 39 40 36 H 0.000000 37 H 2.319698 0.000000 38 H 4.727702 2.462079 0.000000 39 H 6.312126 4.961154 4.304303 0.000000 40 H 4.766860 4.301745 4.961562 2.477353 0.000000 41 H 8.273415 8.877788 10.160540 7.394471 5.500041 42 H 11.117499 12.272946 13.952105 11.628249 9.545331 43 H 9.708748 11.152505 13.124614 11.555685 9.248987 44 H 6.016739 7.077067 9.017115 8.239502 6.054784 45 H 4.817265 5.496690 7.296694 6.593361 4.523519 46 H 5.846401 6.912853 8.486299 6.391548 4.055443 47 H 5.425322 7.014375 8.910514 7.564756 5.173884 48 H 6.740339 8.146929 9.955334 8.097945 5.712275 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960187 2.535915 0.000000 44 H 4.462688 5.952096 4.499189 0.000000 45 H 4.571892 7.184483 6.067958 1.775087 0.000000 46 H 3.532874 6.474960 6.117591 4.771896 4.395182 47 H 4.927655 6.944496 6.044599 4.952374 4.849821 48 H 3.563842 5.207972 4.621992 4.450354 4.753520 46 47 48 46 H 0.000000 47 H 1.778625 0.000000 48 H 1.773143 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319371 0.0727005 0.0650436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9683517310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9097201315 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000519 -0.000242 0.000369 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157210 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000456 -0.000009930 0.000010463 2 9 -0.000000845 -0.000000451 0.000001879 3 9 -0.000002169 0.000001080 0.000002428 4 8 -0.000003864 -0.000002212 0.000018816 5 7 -0.000007864 0.000007047 -0.000006817 6 7 0.000004990 -0.000009184 -0.000006093 7 7 -0.000003424 -0.000001472 -0.000000228 8 7 0.000000929 -0.000011352 -0.000004624 9 7 -0.015867954 0.009273212 -0.014472517 10 6 0.000000482 -0.000000185 0.000001188 11 6 -0.000003207 0.000009266 0.000003890 12 6 0.000001360 0.000002630 -0.000002571 13 6 0.000005689 -0.000005637 0.000002356 14 6 -0.000007234 0.000003492 -0.000008156 15 6 -0.000002493 -0.000001650 -0.000000303 16 6 0.000009502 0.000001156 0.000001599 17 6 -0.000012317 0.000010989 0.000004585 18 6 0.000021290 -0.000008178 0.000002644 19 6 0.015522660 -0.009071698 0.014159456 20 6 -0.000044166 0.000025398 -0.000040581 21 6 0.000030078 -0.000036285 0.000072541 22 6 -0.000235900 0.000097892 0.000091313 23 6 0.000446535 -0.000261507 0.000410347 24 6 0.000043301 0.000017006 -0.000268695 25 6 0.000075769 -0.000023322 0.000025607 26 6 0.000012672 0.000002120 0.000000653 27 6 -0.000000728 -0.000003468 -0.000000484 28 6 0.000003515 -0.000000289 -0.000001559 29 6 -0.000000015 0.000000680 0.000000452 30 6 0.000000015 -0.000001166 -0.000000627 31 6 0.000001217 -0.000000353 -0.000000853 32 1 -0.000000743 0.000000660 0.000000647 33 1 -0.000000832 0.000001423 0.000000966 34 1 -0.000000415 -0.000002467 -0.000008586 35 1 0.000004155 0.000005373 -0.000002010 36 1 -0.000001405 0.000003021 0.000001977 37 1 0.000004329 -0.000006244 0.000006050 38 1 0.000004028 -0.000000766 -0.000010453 39 1 -0.000008640 0.000003341 0.000006605 40 1 0.000006483 -0.000003957 0.000003300 41 1 0.000001019 0.000001046 -0.000000093 42 1 0.000000201 -0.000000349 0.000000017 43 1 0.000000353 -0.000000087 -0.000000090 44 1 -0.000009445 -0.000010850 0.000001122 45 1 0.000012014 0.000006839 0.000004434 46 1 0.000003270 0.000002832 -0.000004159 47 1 0.000003222 -0.000003825 0.000002839 48 1 -0.000004962 0.000000381 0.000001324 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867954 RMS 0.002727921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393045 RMS 0.001451264 Search for a local minimum. Step number 243 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311987 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00001 0.00000 0.00002 0.00002 3.31652 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58097 0.00000 0.00000 0.00000 0.00000 2.58097 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55920 0.00000 0.00000 0.00000 0.00000 2.55921 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57879 0.00000 0.00000 0.00000 0.00000 2.57880 R12 2.49801 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59524 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78244 -0.00003 0.00000 -0.00007 -0.00007 2.78237 R32 2.70782 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65624 0.00007 0.00000 0.00015 0.00015 2.65638 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62451 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64184 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86815 0.00000 0.00000 0.00001 0.00001 1.86816 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A5 2.26489 0.00000 0.00000 0.00000 0.00000 2.26489 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96726 -0.00001 0.00000 -0.00001 -0.00001 1.96724 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01420 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95479 0.00000 0.00000 0.00000 0.00000 1.95479 A16 1.90926 0.00000 0.00000 0.00000 0.00000 1.90926 A17 1.85683 -0.00000 0.00000 -0.00000 -0.00000 1.85682 A18 1.92412 -0.00000 0.00000 -0.00000 -0.00000 1.92412 A19 1.91594 0.00000 0.00000 0.00000 0.00000 1.91594 A20 1.90115 0.00000 0.00000 0.00000 0.00000 1.90115 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92501 0.00000 0.00000 0.00000 0.00000 1.92502 A23 1.86773 0.00000 0.00000 0.00000 0.00000 1.86773 A24 1.91650 -0.00000 0.00000 -0.00000 -0.00000 1.91650 A25 1.90701 0.00000 0.00000 0.00000 0.00000 1.90701 A26 1.92868 -0.00000 0.00000 -0.00001 -0.00001 1.92867 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92622 0.00000 0.00000 0.00001 0.00001 1.92623 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91502 -0.00000 0.00000 -0.00001 -0.00001 1.91501 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16306 A42 1.93161 -0.00001 0.00000 -0.00002 -0.00002 1.93160 A43 2.11018 0.00000 0.00000 0.00001 0.00001 2.11018 A44 2.24109 0.00000 0.00000 0.00001 0.00001 2.24110 A45 1.98850 0.00001 0.00000 0.00002 0.00002 1.98852 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21067 -0.00001 0.00000 -0.00001 -0.00001 2.21065 A48 2.11823 -0.00002 0.00000 -0.00004 -0.00004 2.11819 A49 2.09343 -0.00002 0.00000 -0.00005 -0.00005 2.09339 A50 2.07152 0.00004 0.00000 0.00009 0.00009 2.07161 A51 2.11031 0.00001 0.00000 0.00003 0.00003 2.11034 A52 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A53 2.07640 -0.00002 0.00000 -0.00003 -0.00003 2.07637 A54 2.09354 -0.00004 0.00000 -0.00009 -0.00009 2.09346 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09969 -0.00000 0.00000 -0.00001 -0.00001 2.09968 A59 2.08734 0.00001 0.00000 0.00002 0.00002 2.08736 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09477 A61 2.08864 0.00002 0.00000 0.00004 0.00004 2.08867 A62 2.09969 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10874 0.00001 0.00000 0.00003 0.00003 2.10877 A64 2.08064 0.00000 0.00000 0.00000 0.00000 2.08065 A65 2.09379 -0.00001 0.00000 -0.00003 -0.00003 2.09375 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13487 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A70 2.09005 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07176 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07923 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14453 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D2 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13275 D3 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D4 -3.10969 -0.00000 0.00000 -0.00000 -0.00000 -3.10969 D5 1.16504 0.00000 0.00000 0.00001 0.00001 1.16505 D6 -0.95051 0.00000 0.00000 0.00001 0.00001 -0.95051 D7 -3.04921 0.00000 0.00000 0.00001 0.00001 -3.04921 D8 0.01099 0.00000 0.00000 0.00000 0.00000 0.01100 D9 3.06137 -0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01337 -0.00000 0.00000 -0.00000 -0.00000 -0.01337 D11 3.12862 0.00000 0.00000 0.00000 0.00000 3.12862 D12 -3.05260 0.00000 0.00000 0.00000 0.00000 -3.05260 D13 0.08939 0.00000 0.00000 0.00000 0.00000 0.08939 D14 -1.58726 0.00001 0.00000 0.00002 0.00002 -1.58724 D15 2.55722 0.00001 0.00000 0.00002 0.00002 2.55724 D16 0.50620 0.00001 0.00000 0.00002 0.00002 0.50622 D17 1.44243 0.00001 0.00000 0.00002 0.00002 1.44245 D18 -0.69628 0.00001 0.00000 0.00002 0.00002 -0.69626 D19 -2.74730 0.00001 0.00000 0.00002 0.00002 -2.74728 D20 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D21 3.12869 -0.00000 0.00000 -0.00000 -0.00000 3.12869 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D24 0.00917 0.00000 0.00000 0.00000 0.00000 0.00917 D25 -3.13284 -0.00000 0.00000 -0.00000 -0.00000 -3.13284 D26 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D27 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D28 0.01296 0.00000 0.00000 0.00000 0.00000 0.01296 D29 -3.13907 -0.00000 0.00000 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D103 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02598 0.00000 0.00000 0.00000 0.00000 -0.02598 D106 3.10586 0.00000 0.00000 0.00000 0.00000 3.10586 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D111 0.01288 0.00000 0.00000 0.00000 0.00000 0.01288 D112 -3.12683 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D113 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D116 3.13809 0.00000 0.00000 0.00000 0.00000 3.13810 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D122 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032669 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.633831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012247 7.923274 6.659717 2 9 0 -2.049619 10.792896 2.835755 3 9 0 2.376148 9.526877 -0.064839 4 8 0 1.080995 8.396541 4.428316 5 7 0 1.117233 11.147680 5.105940 6 7 0 2.114191 10.853371 5.984271 7 7 0 2.783267 12.457633 4.518741 8 7 0 -0.511839 7.354819 6.482425 9 7 0 3.779467 4.328120 12.021312 10 6 0 3.082645 11.667100 5.590036 11 6 0 1.542719 12.096968 4.238836 12 6 0 -0.119658 10.396079 5.122287 13 6 0 -0.069310 9.166185 4.162388 14 6 0 -1.364784 8.292833 4.346560 15 6 0 -1.340292 7.064185 3.417429 16 6 0 -1.495691 7.844201 5.779982 17 6 0 -2.217838 7.247566 8.039967 18 6 0 -0.891093 7.016437 7.770864 19 6 0 3.001274 4.782914 11.311525 20 6 0 0.107807 6.452212 8.693748 21 6 0 -0.130349 6.384741 10.077478 22 6 0 0.811538 5.837337 10.937174 23 6 0 2.026606 5.348149 10.427137 24 6 0 2.279105 5.420589 9.047343 25 6 0 1.328561 5.966817 8.194732 26 6 0 0.044770 9.656986 2.719637 27 6 0 1.171912 9.350944 1.951334 28 6 0 1.279353 9.837400 0.654121 29 6 0 0.299413 10.633063 0.072899 30 6 0 -0.829965 10.946801 0.828520 31 6 0 -0.934260 10.457149 2.122571 32 1 0 4.037259 11.696918 6.096656 33 1 0 0.922296 12.480672 3.441402 34 1 0 0.968936 8.013244 5.317987 35 1 0 -2.228738 8.914147 4.098593 36 1 0 -2.764134 7.040261 8.948008 37 1 0 -1.051778 6.781036 10.491112 38 1 0 0.620376 5.792533 12.003799 39 1 0 3.217652 5.046650 8.652921 40 1 0 1.521918 6.016951 7.129786 41 1 0 1.961711 8.745526 2.374675 42 1 0 0.425344 10.993778 -0.941160 43 1 0 -1.628964 11.562990 0.432403 44 1 0 -0.946804 11.053661 4.850316 45 1 0 -0.260128 10.057192 6.148955 46 1 0 -0.443520 6.472819 3.611963 47 1 0 -2.221594 6.438901 3.583501 48 1 0 -1.329256 7.377864 2.370835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876891 0.000000 3 F 8.765044 5.440925 0.000000 4 O 4.685912 4.252001 4.810771 0.000000 5 N 5.464762 3.912617 5.563167 2.833593 0.000000 6 N 5.943237 5.220549 6.198382 3.086179 1.360885 7 N 7.663692 5.381504 5.455665 4.404358 2.199192 8 N 2.570334 5.242455 7.478300 2.800298 4.351365 9 N 9.370124 12.654882 13.231456 9.027037 10.070564 10 C 7.232438 5.889859 6.087471 4.006588 2.089734 11 C 6.635368 4.071135 5.081495 3.733932 1.354273 12 C 4.104330 3.018351 5.821584 2.433376 1.447436 13 C 4.054918 2.885787 4.896918 1.409352 2.494894 14 C 2.863809 3.000307 5.914209 2.449342 3.858395 15 C 3.747786 3.839893 5.657116 2.942736 5.056227 16 C 1.755029 4.203583 7.210025 2.961654 4.265522 17 C 1.729959 6.299324 9.591029 5.024586 5.911184 18 C 2.560527 6.321323 8.852989 4.119035 5.310590 19 C 8.225790 11.552925 12.341703 8.007768 9.086756 20 C 4.004503 7.603427 9.555719 4.787632 5.994892 21 C 4.727951 8.692410 10.909727 6.117821 6.997016 22 C 6.104843 9.918506 11.709184 6.999098 7.892812 23 C 6.798144 10.192642 11.298916 6.795052 7.923172 24 C 6.321598 9.283499 9.995142 5.623804 7.048699 25 C 5.002661 7.963779 9.054941 4.488957 6.035448 26 C 5.279710 2.385422 3.633945 2.362640 3.011111 27 C 6.458661 3.638639 2.355013 2.656048 3.630811 28 C 7.625542 4.093233 1.347697 4.044745 4.643469 29 C 7.854694 3.629996 2.357000 4.958080 5.124955 30 C 6.921483 2.353771 3.618485 4.807715 4.704068 31 C 5.596807 1.365790 4.075410 3.691046 3.685913 32 H 8.015795 6.964254 6.740355 4.734484 3.132049 33 H 6.827010 3.470977 4.809607 4.204677 2.141391 34 H 4.202161 4.795792 5.765947 0.975187 3.145098 35 H 2.855709 2.270801 6.238154 3.366150 4.147160 36 H 2.465268 7.207803 10.669449 6.087046 6.833548 37 H 4.452834 8.700298 11.433215 6.626921 7.264452 38 H 6.804060 10.778940 12.754610 8.023776 8.746710 39 H 7.145591 9.726403 9.837678 5.799514 7.363111 40 H 4.941021 7.348757 8.050585 3.626956 5.530290 41 H 6.616491 4.527150 2.594897 2.261613 3.734073 42 H 8.889227 4.520054 2.593333 6.000565 6.088499 43 H 7.344415 2.558534 4.520391 5.773871 5.436546 44 H 4.164050 2.311419 6.126322 3.369027 2.081930 45 H 3.519751 3.836774 6.770703 2.741710 2.043078 46 H 4.241577 4.673875 5.549475 2.586752 5.149975 47 H 3.505938 4.421083 6.632135 3.931052 5.969773 48 H 4.639444 3.521010 4.927553 3.328700 5.260952 6 7 8 9 10 6 N 0.000000 7 N 2.273565 0.000000 8 N 4.402732 6.383767 0.000000 9 N 9.044220 11.107204 7.632528 0.000000 10 C 1.324945 1.364641 5.684403 9.783021 0.000000 11 C 2.218030 1.321886 5.634081 11.221630 2.093299 12 C 2.437665 3.611266 3.354555 9.980974 3.476928 13 C 3.306589 4.370104 2.976483 9.999133 4.269377 14 C 4.619709 5.880606 2.483808 10.054058 5.719399 15 C 5.734114 6.877929 3.188260 10.379055 6.743102 16 C 4.704050 6.417473 1.304180 8.896310 5.967562 17 C 5.999516 8.034605 2.312547 7.768008 7.323220 18 C 5.190926 7.326926 1.385067 6.863490 6.494249 19 C 8.125085 10.251378 6.502066 1.147266 8.951764 20 C 5.544100 7.788058 2.467511 5.391246 6.758531 21 C 6.462272 8.733197 3.743127 4.826473 7.639619 22 C 7.168595 9.429333 4.888647 3.501671 8.230185 23 C 7.074899 9.275044 5.102076 2.579608 8.027571 24 C 6.238968 8.383460 4.255516 3.505577 7.184535 25 C 5.420494 7.599985 2.871518 4.830630 6.508031 26 C 4.046193 4.310425 4.446162 11.351914 4.637719 27 C 4.405651 4.340456 5.229753 11.551302 4.717588 28 C 5.489959 4.905371 6.583365 12.876947 5.564433 29 C 6.187590 5.409630 7.244794 13.950902 6.265335 30 C 5.937891 5.381058 6.705981 13.796101 6.204787 31 C 4.935866 4.854233 5.367608 12.560625 5.442686 32 H 2.102949 2.154299 6.300550 9.458709 1.081130 33 H 3.245752 2.150442 6.130166 12.175483 3.153670 34 H 3.133985 4.866537 1.995528 8.149465 4.229945 35 H 5.116385 6.152479 3.325943 10.949870 6.165544 36 H 6.864517 8.929724 3.354233 7.721374 8.177312 37 H 6.849736 9.088484 4.085380 5.630208 8.061490 38 H 8.004891 10.253183 5.848780 3.482049 9.039340 39 H 6.485163 8.497224 4.893649 3.489696 7.295879 40 H 5.005393 7.063353 2.518955 5.645857 6.060601 41 H 4.182756 4.364827 4.992607 10.764540 4.486718 42 H 7.129762 6.124801 8.320453 14.956832 7.083158 43 H 6.733350 6.079994 7.453820 14.693443 6.986507 44 H 3.270422 3.999313 4.066252 10.908425 4.142457 45 H 2.509664 4.204993 2.734480 9.144680 3.752109 46 H 5.599908 6.859475 3.003688 9.651451 6.582337 47 H 6.637038 7.883429 3.487970 10.567156 7.713314 48 H 6.082220 6.879709 4.192121 11.337182 6.944471 11 12 13 14 15 11 C 0.000000 12 C 2.537125 0.000000 13 C 3.345739 1.560955 0.000000 14 C 4.789219 2.564319 1.573186 0.000000 15 C 5.857932 3.936751 2.566859 1.540605 0.000000 16 C 5.449137 2.972896 2.529588 1.507682 2.492836 17 C 7.218524 4.777902 4.830413 3.932116 4.708670 18 C 6.649095 4.362574 4.279936 3.685027 4.376809 19 C 10.278409 8.919333 8.930382 8.938273 9.293554 20 C 7.332700 5.325520 5.284908 4.945144 5.505546 21 C 8.337772 6.375333 6.536701 6.165068 6.803077 22 C 9.197028 7.447292 7.599661 7.362202 7.917202 23 C 9.169284 7.630824 7.630029 7.559504 7.963465 24 C 8.260631 6.776107 6.588424 6.604927 6.891833 25 C 7.298885 5.581722 5.333835 5.241458 5.581184 26 C 3.241193 2.519132 1.528211 2.548457 3.021246 27 C 3.593162 3.579861 2.542347 3.645755 3.699983 28 C 4.245608 4.715279 3.818030 4.797004 4.710534 29 C 4.587359 5.072288 4.360230 5.148825 5.158624 30 C 4.310774 4.386829 3.855368 4.439164 4.694421 31 C 3.647330 3.108956 2.564289 3.133008 3.654275 32 H 3.135963 4.463355 5.197106 6.620626 7.586734 33 H 1.080766 2.873425 3.533968 4.856752 5.870112 34 H 4.262698 2.627021 1.934590 2.543244 3.137733 35 H 4.936993 2.773498 2.175022 1.092673 2.162332 36 H 8.142209 5.735059 5.889294 4.969953 5.710972 37 H 8.607061 6.539240 6.834247 6.335536 7.085224 38 H 10.044465 8.312370 8.564166 8.296124 8.898712 39 H 8.485077 7.226300 6.923842 7.076805 7.228809 40 H 6.732357 5.089361 4.610330 4.610752 4.803180 41 H 3.857826 3.821753 2.738233 3.893434 3.849346 42 H 5.412755 6.117161 5.443434 6.201584 6.128333 43 H 4.983336 5.063072 4.699997 5.107283 5.406751 44 H 2.767693 1.091125 2.192215 2.837366 4.257220 45 H 3.325582 1.090240 2.185579 2.753516 4.193576 46 H 5.997430 4.216389 2.774386 2.168135 1.091675 47 H 6.827390 4.737643 3.522147 2.180241 1.093277 48 H 5.831605 4.259488 2.827582 2.177596 1.092647 16 17 18 19 20 16 C 0.000000 17 C 2.446426 0.000000 18 C 2.239273 1.373349 0.000000 19 C 7.758360 6.634511 5.716243 0.000000 20 C 3.605395 2.543353 1.472368 4.243992 0.000000 21 C 4.739479 3.041962 2.509630 3.727705 1.405696 22 C 5.995618 4.422632 3.783483 2.459043 2.430281 23 C 6.342941 5.227013 4.283916 1.432345 2.811651 24 C 5.549651 4.957333 3.771775 2.460626 2.429776 25 C 4.163171 3.773754 2.491632 3.730147 1.405299 26 C 3.876199 6.263434 5.776092 10.311064 6.779716 27 C 4.903563 7.279152 6.600973 10.574812 7.415869 28 C 6.160208 8.572531 7.957179 11.920281 8.801569 29 C 6.600829 9.015115 8.588129 12.954961 9.583072 30 C 5.881011 8.222864 7.977947 12.750109 9.107280 31 C 4.529830 6.853070 6.613893 11.494445 7.765681 32 H 6.749611 7.918297 6.999895 8.721902 7.049285 33 H 5.728218 7.641508 7.203505 11.203413 8.036969 34 H 2.513246 4.260395 3.235728 7.105485 3.817607 35 H 2.123490 4.279257 4.344672 9.820718 5.712794 36 H 3.505945 1.079793 2.212355 6.627349 2.942532 37 H 4.849961 2.754171 2.735138 4.592690 2.164089 38 H 6.886435 5.087686 4.658350 2.677171 3.413846 39 H 6.188350 5.896125 4.641107 2.680401 3.412976 40 H 3.777139 4.040868 2.689345 4.604159 2.152937 41 H 4.935801 7.197781 6.344060 9.831087 6.973301 42 H 7.667070 10.083707 9.667037 13.976356 10.656364 43 H 6.514886 8.766109 8.664214 13.629520 9.868446 44 H 3.386176 5.125989 4.983160 9.831420 6.087488 45 H 2.561267 3.911848 3.503555 8.068884 4.428005 46 H 2.772735 4.832768 4.218092 8.602653 5.111645 47 H 2.706720 4.529243 4.431455 9.473278 5.616130 48 H 3.444917 5.739827 5.429819 10.267580 6.549902 21 22 23 24 25 21 C 0.000000 22 C 1.387760 0.000000 23 C 2.418520 1.405643 0.000000 24 C 2.792174 2.428764 1.404577 0.000000 25 C 2.418226 2.793755 2.419432 1.388828 0.000000 26 C 8.054570 9.094260 9.049824 7.935942 6.726227 27 C 8.748055 9.655083 9.412338 8.186996 7.103300 28 C 10.134484 11.043574 10.780705 9.536975 8.476122 29 C 10.877709 11.886704 11.752606 10.565496 9.423225 30 C 10.336589 11.444913 11.473375 10.380480 9.149893 31 C 8.972811 10.103846 10.189918 9.145771 7.883818 32 H 7.838056 8.256547 7.943718 7.154715 6.676303 33 H 9.072263 10.016624 10.044545 9.116593 8.074002 34 H 5.149097 6.027819 5.858738 4.727208 3.548641 35 H 6.822624 8.091738 8.418715 7.550875 6.174098 36 H 2.939767 4.264884 5.291715 5.297873 4.297657 37 H 1.084977 2.135763 3.396131 3.876863 3.406219 38 H 2.150584 1.084546 2.158893 3.410331 3.878260 39 H 3.876720 3.410628 2.158086 1.084559 2.150653 40 H 3.399139 3.877254 3.402136 2.146160 1.083517 41 H 8.323653 9.115747 8.740053 7.461933 6.480367 42 H 11.956689 12.955031 12.793566 11.587366 10.466645 43 H 11.049325 12.210215 12.324047 11.279152 10.015880 44 H 7.056107 8.206805 8.514398 7.730008 6.499107 45 H 5.379316 6.471683 6.760701 6.028801 4.841519 46 H 6.473695 7.459070 7.335735 6.169540 4.939441 47 H 6.822609 7.977360 8.128487 7.151700 5.838657 48 H 7.862317 8.963168 8.960221 7.837535 6.555366 26 27 28 29 30 26 C 0.000000 27 C 1.397999 0.000000 28 C 2.413110 1.389584 0.000000 29 C 2.832453 2.435899 1.389670 0.000000 30 C 2.450531 2.795529 2.389646 1.394592 0.000000 31 C 1.398302 2.385157 2.727731 2.398760 1.387517 32 H 5.612981 5.558552 6.378483 7.168608 7.211505 33 H 3.043715 3.475314 3.857890 3.892102 3.500048 34 H 3.210514 3.628360 5.017524 5.901073 5.656600 35 H 2.760827 4.045483 5.002347 5.054941 4.096538 36 H 7.316406 8.353751 9.641697 10.052915 9.215646 37 H 8.358788 9.191139 10.561341 11.189414 10.524660 38 H 10.072785 10.677947 12.066913 12.879446 12.391805 39 H 8.156363 8.223337 9.523082 10.646169 10.602652 40 H 5.906035 6.168824 7.522560 8.520720 8.339109 41 H 2.150447 1.081449 2.148978 3.409429 3.876811 42 H 3.915773 3.409221 2.147432 1.083646 2.170202 43 H 3.415504 3.878815 3.388972 2.170863 1.083973 44 H 2.733809 3.973953 4.903378 4.955166 4.024911 45 H 3.466028 4.491052 5.710648 6.128880 5.424310 46 H 3.342692 3.694714 4.799742 5.512218 5.283314 47 H 4.029732 4.760237 5.691019 6.022524 5.463306 48 H 2.684028 3.213233 3.975080 4.304578 3.919864 31 32 33 34 35 31 C 0.000000 32 H 6.484319 0.000000 33 H 3.046435 4.167450 0.000000 34 H 4.450339 4.856993 4.845788 0.000000 35 H 2.821558 7.141344 4.804271 3.538880 0.000000 36 H 7.849213 8.722018 8.573829 5.297127 5.226368 37 H 9.141121 8.329192 9.277997 5.688835 6.841030 38 H 11.036948 9.023923 10.869085 7.053590 8.964051 39 H 9.442317 7.171632 9.364469 4.997918 8.084714 40 H 7.128842 6.297327 7.466152 2.752016 5.625771 41 H 3.373405 5.183798 4.021146 3.191384 4.534334 42 H 3.394546 7.941738 4.654532 6.953848 6.063672 43 H 2.135922 8.012976 4.050327 6.574094 4.562569 44 H 2.792235 5.177647 2.741338 3.623936 2.604988 45 H 4.101974 4.599889 3.821286 2.525635 3.063651 46 H 4.281822 7.317260 6.163509 2.697862 3.063313 47 H 4.465184 8.551955 6.812286 3.958091 2.528283 48 H 3.114426 7.831696 5.679283 3.790924 2.480802 36 37 38 39 40 36 H 0.000000 37 H 2.319597 0.000000 38 H 4.727536 2.462004 0.000000 39 H 6.312156 4.961358 4.304714 0.000000 40 H 4.766900 4.301889 4.961768 2.477284 0.000000 41 H 8.273466 8.877888 10.160679 7.394285 5.499966 42 H 11.117495 12.272975 13.952167 11.628057 9.545232 43 H 9.708717 11.152481 13.124592 11.555487 9.248867 44 H 6.016739 7.077070 9.017087 8.239338 6.054670 45 H 4.817324 5.496748 7.296699 6.593204 4.523414 46 H 5.846418 6.912862 8.486317 6.391354 4.055347 47 H 5.425304 7.014315 8.910444 7.564574 5.173786 48 H 6.740330 8.146907 9.955318 8.097749 5.712171 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960189 2.535914 0.000000 44 H 4.462707 5.952106 4.499190 0.000000 45 H 4.571896 7.184483 6.067957 1.775088 0.000000 46 H 3.532876 6.474946 6.117574 4.771889 4.395189 47 H 4.927659 6.944476 6.044577 4.952366 4.849839 48 H 3.563843 5.207952 4.621971 4.450346 4.753528 46 47 48 46 H 0.000000 47 H 1.778625 0.000000 48 H 1.773142 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320785 0.0727526 0.0650943 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8395940814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7809482731 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000551 0.000233 -0.000354 Rot= 1.000000 -0.000001 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120213 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002039 0.000005624 -0.000022033 2 9 0.000001932 0.000001474 -0.000003232 3 9 0.000005345 -0.000000621 -0.000003327 4 8 0.000000768 0.000007175 0.000005549 5 7 -0.000001107 0.000009590 -0.000006271 6 7 0.000003563 -0.000004579 -0.000010620 7 7 0.000004848 0.000002720 0.000000121 8 7 -0.000007077 -0.000000401 0.000000770 9 7 0.027137773 -0.015855915 0.024749137 10 6 -0.000002089 0.000000538 -0.000001184 11 6 -0.000006587 0.000003371 0.000008285 12 6 -0.000004941 -0.000001602 -0.000000553 13 6 0.000001031 -0.000014557 0.000004656 14 6 -0.000006202 -0.000000470 -0.000005159 15 6 -0.000000810 0.000004021 -0.000003018 16 6 -0.000021999 0.000010123 0.000000022 17 6 0.000026311 -0.000000906 -0.000002918 18 6 -0.000037235 0.000006354 -0.000007209 19 6 -0.026548144 0.015513857 -0.024211947 20 6 0.000076329 -0.000039017 0.000069970 21 6 -0.000062329 0.000037816 -0.000128206 22 6 0.000403299 -0.000164518 -0.000155696 23 6 -0.000764141 0.000446457 -0.000701317 24 6 -0.000074388 -0.000029366 0.000460051 25 6 -0.000117443 0.000068127 -0.000039780 26 6 0.000015653 0.000002551 0.000003706 27 6 -0.000002132 -0.000001435 -0.000001814 28 6 -0.000004703 0.000001720 0.000003327 29 6 0.000001647 0.000000089 -0.000000224 30 6 -0.000000907 -0.000000753 -0.000000236 31 6 -0.000001288 -0.000000105 0.000000980 32 1 -0.000000417 0.000000722 0.000000594 33 1 -0.000000949 0.000000762 0.000001187 34 1 -0.000008628 -0.000012035 0.000006575 35 1 0.000004755 0.000003866 -0.000002275 36 1 0.000002913 0.000001853 -0.000002044 37 1 -0.000010824 0.000003864 -0.000010679 38 1 -0.000008432 0.000000505 0.000017763 39 1 0.000015238 -0.000004147 -0.000010536 40 1 -0.000011445 0.000004202 -0.000005410 41 1 0.000000133 0.000000665 0.000001451 42 1 0.000000247 -0.000000253 -0.000000373 43 1 0.000000158 -0.000000024 -0.000000261 44 1 -0.000008642 -0.000010382 0.000001595 45 1 0.000010812 0.000004077 0.000002139 46 1 0.000003216 0.000002570 -0.000003152 47 1 0.000003588 -0.000002318 0.000004609 48 1 -0.000004660 -0.000001288 -0.000003013 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137773 RMS 0.004665073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004931 RMS 0.002481832 Search for a local minimum. Step number 244 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312010 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 -0.00002 0.00000 -0.00002 -0.00002 3.31650 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58097 -0.00000 0.00000 -0.00000 -0.00000 2.58097 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55921 -0.00000 0.00000 -0.00000 -0.00000 2.55920 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73526 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57879 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49801 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59524 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78237 0.00005 0.00000 0.00007 0.00007 2.78244 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65638 -0.00012 0.00000 -0.00014 -0.00014 2.65624 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62451 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64183 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86816 -0.00001 0.00000 -0.00001 -0.00001 1.86815 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10184 0.00000 0.00000 0.00001 0.00001 2.10184 A5 2.26489 -0.00000 0.00000 -0.00000 -0.00000 2.26489 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96724 0.00001 0.00000 0.00002 0.00002 1.96726 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95479 0.00000 0.00000 0.00000 0.00000 1.95479 A16 1.90926 -0.00000 0.00000 -0.00000 -0.00000 1.90926 A17 1.85682 0.00000 0.00000 0.00000 0.00000 1.85683 A18 1.92412 0.00000 0.00000 0.00000 0.00000 1.92412 A19 1.91594 -0.00000 0.00000 -0.00000 -0.00000 1.91594 A20 1.90115 0.00000 0.00000 0.00000 0.00000 1.90116 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A23 1.86773 0.00000 0.00000 0.00000 0.00000 1.86773 A24 1.91650 -0.00000 0.00000 -0.00000 -0.00000 1.91650 A25 1.90701 -0.00000 0.00000 -0.00000 -0.00000 1.90701 A26 1.92867 0.00000 0.00000 0.00000 0.00000 1.92868 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92623 -0.00001 0.00000 -0.00001 -0.00001 1.92622 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91501 0.00000 0.00000 0.00001 0.00001 1.91502 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16306 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93160 0.00001 0.00000 0.00002 0.00002 1.93161 A43 2.11018 -0.00001 0.00000 -0.00001 -0.00001 2.11017 A44 2.24110 -0.00001 0.00000 -0.00001 -0.00001 2.24109 A45 1.98852 -0.00002 0.00000 -0.00002 -0.00002 1.98850 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21065 0.00001 0.00000 0.00001 0.00001 2.21067 A48 2.11819 0.00003 0.00000 0.00004 0.00004 2.11823 A49 2.09339 0.00004 0.00000 0.00005 0.00005 2.09344 A50 2.07161 -0.00007 0.00000 -0.00009 -0.00009 2.07152 A51 2.11034 -0.00002 0.00000 -0.00003 -0.00003 2.11031 A52 2.09628 -0.00000 0.00000 -0.00000 -0.00000 2.09628 A53 2.07637 0.00003 0.00000 0.00003 0.00003 2.07640 A54 2.09346 0.00007 0.00000 0.00009 0.00009 2.09354 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 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-0.00000 -3.13998 D120 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D122 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032642 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.382519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012795 7.923726 6.659106 2 9 0 -2.049683 10.793292 2.835169 3 9 0 2.376255 9.526926 -0.065017 4 8 0 1.080623 8.396706 4.428023 5 7 0 1.116992 11.147862 5.105626 6 7 0 2.113877 10.853496 5.984017 7 7 0 2.783140 12.457725 4.518536 8 7 0 -0.512415 7.355119 6.481997 9 7 0 3.796741 4.317476 12.037919 10 6 0 3.082403 11.667171 5.589847 11 6 0 1.542588 12.097128 4.238554 12 6 0 -0.119947 10.396331 5.121886 13 6 0 -0.069604 9.166431 4.161995 14 6 0 -1.365150 8.293171 4.346065 15 6 0 -1.340667 7.064519 3.416939 16 6 0 -1.496195 7.844559 5.779480 17 6 0 -2.218501 7.247969 8.039417 18 6 0 -0.891760 7.016758 7.770417 19 6 0 3.000665 4.782794 11.311714 20 6 0 0.107072 6.452465 8.693389 21 6 0 -0.131115 6.384979 10.077036 22 6 0 0.810802 5.837476 10.936765 23 6 0 2.025694 5.348305 10.426907 24 6 0 2.278239 5.420731 9.047351 25 6 0 1.327792 5.967020 8.194546 26 6 0 0.044633 9.657222 2.719252 27 6 0 1.171821 9.351094 1.951051 28 6 0 1.279415 9.837535 0.653845 29 6 0 0.299586 10.633266 0.072529 30 6 0 -0.829836 10.947091 0.828048 31 6 0 -0.934284 10.457455 2.122092 32 1 0 4.036987 11.696933 6.096529 33 1 0 0.922236 12.480870 3.441082 34 1 0 0.968451 8.013414 5.317691 35 1 0 -2.229043 8.914540 4.098026 36 1 0 -2.764869 7.040702 8.947421 37 1 0 -1.052544 6.781306 10.490650 38 1 0 0.619586 5.792666 12.003393 39 1 0 3.216814 5.046735 8.653017 40 1 0 1.521269 6.017127 7.129619 41 1 0 1.961537 8.745620 2.374467 42 1 0 0.425636 10.993965 -0.941520 43 1 0 -1.628754 11.563337 0.431855 44 1 0 -0.947033 11.053963 4.849852 45 1 0 -0.260515 10.057454 6.148543 46 1 0 -0.443949 6.473096 3.611543 47 1 0 -2.222023 6.439294 3.582948 48 1 0 -1.329533 7.378191 2.370342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876935 0.000000 3 F 8.765042 5.440927 0.000000 4 O 4.685885 4.252014 4.810766 0.000000 5 N 5.464750 3.912612 5.563158 2.833606 0.000000 6 N 5.943237 5.220547 6.198343 3.086186 1.360883 7 N 7.663684 5.381472 5.455649 4.404387 2.199196 8 N 2.570328 5.242479 7.478272 2.800265 4.351352 9 N 9.397151 12.680989 13.252820 9.051405 10.094152 10 C 7.232436 5.889841 6.087429 4.006607 2.089735 11 C 6.635350 4.071104 5.081502 3.733957 1.354272 12 C 4.104313 3.018366 5.821586 2.433375 1.447440 13 C 4.054905 2.885803 4.896919 1.409351 2.494898 14 C 2.863807 3.000333 5.914212 2.449335 3.858396 15 C 3.747786 3.839910 5.657117 2.942731 5.056228 16 C 1.755018 4.203611 7.210019 2.961636 4.265517 17 C 1.729973 6.299366 9.591000 5.024538 5.911160 18 C 2.560546 6.321367 8.852960 4.118999 5.310576 19 C 8.226416 11.553525 12.342070 8.008254 9.087235 20 C 4.004559 7.603494 9.555689 4.787612 5.994892 21 C 4.728009 8.692455 10.909628 6.117737 6.996981 22 C 6.104973 9.918586 11.709052 6.999013 7.892789 23 C 6.798197 10.192697 11.298860 6.795036 7.923170 24 C 6.321688 9.283670 9.995284 5.623958 7.048810 25 C 5.002696 7.963865 9.054976 4.489004 6.035476 26 C 5.279709 2.385425 3.633950 2.362641 3.011103 27 C 6.458652 3.638638 2.355018 2.656043 3.630802 28 C 7.625543 4.093231 1.347701 4.044741 4.643457 29 C 7.854710 3.629993 2.357002 4.958078 5.124941 30 C 6.921510 2.353766 3.618488 4.807717 4.704054 31 C 5.596828 1.365789 4.075415 3.691051 3.685902 32 H 8.015797 6.964236 6.740298 4.734500 3.132050 33 H 6.826984 3.470930 4.809645 4.204703 2.141389 34 H 4.202114 4.795808 5.765950 0.975195 3.145123 35 H 2.855716 2.270834 6.238166 3.366146 4.147160 36 H 2.465275 7.207846 10.669419 6.086995 6.833519 37 H 4.452913 8.700385 11.433162 6.626866 7.264445 38 H 6.804191 10.779035 12.754494 8.023703 8.746698 39 H 7.145683 9.726575 9.837823 5.799671 7.363217 40 H 4.941078 7.348861 8.050620 3.627008 5.530319 41 H 6.616467 4.527151 2.594901 2.261602 3.734067 42 H 8.889246 4.520050 2.593333 6.000563 6.088484 43 H 7.344453 2.558528 4.520393 5.773875 5.436532 44 H 4.164031 2.311436 6.126339 3.369027 2.081932 45 H 3.519732 3.836800 6.770698 2.741701 2.043084 46 H 4.241573 4.673888 5.549461 2.586742 5.149976 47 H 3.505939 4.421105 6.632140 3.931041 5.969772 48 H 4.639449 3.521021 4.927565 3.328705 5.260958 6 7 8 9 10 6 N 0.000000 7 N 2.273565 0.000000 8 N 4.402730 6.383764 0.000000 9 N 9.066494 11.127990 7.659267 0.000000 10 C 1.324945 1.364640 5.684403 9.803363 0.000000 11 C 2.218025 1.321889 5.634068 11.244301 2.093296 12 C 2.437672 3.611273 3.354535 10.006220 3.476934 13 C 3.306591 4.370112 2.976464 10.024528 4.269380 14 C 4.619717 5.880609 2.483808 10.080471 5.719405 15 C 5.734119 6.877934 3.188265 10.404831 6.743107 16 C 4.704057 6.417475 1.304187 8.923203 5.967569 17 C 5.999500 8.034586 2.312524 7.794803 7.323205 18 C 5.190919 7.326919 1.385070 6.890554 6.494244 19 C 8.125526 10.251788 6.502673 1.173725 8.952156 20 C 5.544099 7.788060 2.467551 5.418276 6.758530 21 C 6.462232 8.733158 3.743110 4.852595 7.639576 22 C 7.168554 9.429288 4.888671 3.526864 8.230130 23 C 7.074897 9.275043 5.102119 2.606641 8.027569 24 C 6.239068 8.383578 4.255661 3.530796 7.184639 25 C 5.420517 7.600022 2.871585 4.856771 6.508059 26 C 4.046175 4.310412 4.446148 11.376676 4.637699 27 C 4.405621 4.340447 5.229727 11.574646 4.717560 28 C 5.489922 4.905347 6.583343 12.899811 5.564392 29 C 6.187555 5.409590 7.244782 13.974614 6.265287 30 C 5.937864 5.381014 6.705980 13.820935 6.204745 31 C 4.935849 4.854201 5.367609 12.585927 5.442657 32 H 2.102949 2.154297 6.300555 9.477037 1.081130 33 H 3.245747 2.150443 6.130147 12.198745 3.153667 34 H 3.134016 4.866585 1.995476 8.174389 4.229989 35 H 5.116392 6.152476 3.325947 10.976564 6.165546 36 H 6.864497 8.929701 3.354209 7.747377 8.177292 37 H 6.849721 9.088473 4.085376 5.655092 8.061472 38 H 8.004861 10.253149 5.848804 3.503097 9.039295 39 H 6.485252 8.497339 4.893783 3.510798 7.295975 40 H 5.005402 7.063383 2.519030 5.670802 6.060614 41 H 4.182727 4.364836 4.992568 10.786971 4.486700 42 H 7.129724 6.124756 8.320442 14.980177 7.083106 43 H 6.733325 6.079942 7.453826 14.718669 6.986463 44 H 3.270427 3.999314 4.066231 10.933982 4.142460 45 H 2.509679 4.205004 2.734457 9.170246 3.752124 46 H 5.599912 6.859484 3.003691 9.676465 6.582345 47 H 6.637043 7.883431 3.487976 10.593119 7.713318 48 H 6.082226 6.879715 4.192126 11.362602 6.944476 11 12 13 14 15 11 C 0.000000 12 C 2.537126 0.000000 13 C 3.345745 1.560955 0.000000 14 C 4.789216 2.564315 1.573183 0.000000 15 C 5.857932 3.936747 2.566856 1.540604 0.000000 16 C 5.449128 2.972882 2.529577 1.507682 2.492840 17 C 7.218497 4.777876 4.830389 3.932112 4.708668 18 C 6.649081 4.362560 4.279924 3.685040 4.376823 19 C 10.278866 8.919865 8.930919 8.938868 9.294134 20 C 7.332700 5.325528 5.284918 4.945186 5.505587 21 C 8.337734 6.375310 6.536664 6.165069 6.803065 22 C 9.196999 7.447299 7.599642 7.362237 7.917211 23 C 9.169282 7.630831 7.630038 7.559543 7.963506 24 C 8.260750 6.776221 6.588576 6.605095 6.892029 25 C 7.298920 5.581754 5.333892 5.241537 5.581282 26 C 3.241186 2.519131 1.528213 2.548459 3.021248 27 C 3.593166 3.579858 2.542344 3.645753 3.699980 28 C 4.245605 4.715280 3.818030 4.797006 4.710535 29 C 4.587342 5.072293 4.360234 5.148834 5.158630 30 C 4.310746 4.386836 3.855374 4.439178 4.694430 31 C 3.647305 3.108962 2.564297 3.133022 3.654284 32 H 3.135961 4.463361 5.197109 6.620634 7.586740 33 H 1.080766 2.873421 3.533973 4.856742 5.870108 34 H 4.262733 2.627022 1.934591 2.543229 3.137721 35 H 4.936984 2.773495 2.175021 1.092673 2.162330 36 H 8.142177 5.735030 5.889268 4.969947 5.710967 37 H 8.607053 6.539248 6.834241 6.335565 7.085239 38 H 10.044447 8.312387 8.564158 8.296167 8.898730 39 H 8.485196 7.226412 6.923995 7.076974 7.229011 40 H 6.732394 5.089402 4.610400 4.610853 4.803301 41 H 3.857843 3.821746 2.738225 3.893424 3.849338 42 H 5.412737 6.117167 5.443438 6.201593 6.128339 43 H 4.983302 5.063081 4.700006 5.107299 5.406763 44 H 2.767687 1.091125 2.192214 2.837357 4.257211 45 H 3.325584 1.090239 2.185576 2.753514 4.193573 46 H 5.997433 4.216383 2.774380 2.168134 1.091675 47 H 6.827386 4.737636 3.522142 2.180238 1.093276 48 H 5.831609 4.259491 2.827587 2.177599 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446418 0.000000 18 C 2.239292 1.373340 0.000000 19 C 7.758980 6.635113 5.716848 0.000000 20 C 3.605449 2.543383 1.472403 4.244562 0.000000 21 C 4.739495 3.042011 2.509625 3.728199 1.405619 22 C 5.995682 4.422759 3.783540 2.459358 2.430263 23 C 6.342993 5.227047 4.283948 1.432919 2.811647 24 C 5.549799 4.957358 3.771837 2.460936 2.429759 25 C 4.163243 3.773737 2.491635 3.730635 1.405225 26 C 3.876195 6.263420 5.776085 10.311575 6.779726 27 C 4.903552 7.279123 6.600949 10.575257 7.415853 28 C 6.160202 8.572511 7.957160 11.920709 8.801554 29 C 6.600833 9.015115 8.588127 12.955429 9.583078 30 C 5.881022 8.222879 7.977961 12.750630 9.107308 31 C 4.529840 6.853083 6.613908 11.494989 7.765714 32 H 6.749622 7.918284 6.999892 8.722238 7.049280 33 H 5.728201 7.641476 7.203488 11.203887 8.036970 34 H 2.513213 4.260324 3.235672 7.105991 3.817574 35 H 2.123491 4.279268 4.344693 9.821327 5.712846 36 H 3.505934 1.079791 2.212339 6.627927 2.942550 37 H 4.849995 2.754228 2.735133 4.593115 2.164022 38 H 6.886501 5.087805 4.658396 2.677274 3.413815 39 H 6.188496 5.896150 4.641158 2.680496 3.412946 40 H 3.777231 4.040865 2.689349 4.604575 2.152871 41 H 4.935781 7.197732 6.344017 9.831489 6.973262 42 H 7.667075 10.083709 9.667035 13.976809 10.656369 43 H 6.514903 8.766139 8.664239 13.630063 9.868488 44 H 3.386157 5.125967 4.983150 9.831966 6.087503 45 H 2.561253 3.911818 3.503538 8.069428 4.428013 46 H 2.772739 4.832756 4.218097 8.603205 5.111675 47 H 2.706722 4.529247 4.431474 9.473874 5.616179 48 H 3.444923 5.739829 5.429834 10.268147 6.549942 21 22 23 24 25 21 C 0.000000 22 C 1.387840 0.000000 23 C 2.418455 1.405420 0.000000 24 C 2.791954 2.428360 1.404350 0.000000 25 C 2.418030 2.793533 2.419362 1.388906 0.000000 26 C 8.054530 9.094228 9.049824 7.936100 6.726286 27 C 8.747978 9.654994 9.412309 8.187148 7.103345 28 C 10.134410 11.043483 10.780671 9.537125 8.476166 29 C 10.877665 11.886654 11.752591 10.565652 9.423280 30 C 10.336579 11.444912 11.473385 10.380642 9.149959 31 C 8.972808 10.103860 10.189938 9.145934 7.883887 32 H 7.838008 8.256475 7.943712 7.154807 6.676324 33 H 9.072228 10.016604 10.044543 9.116718 8.074040 34 H 5.149001 6.027731 5.858724 4.727358 3.548682 35 H 6.822649 8.091806 8.418762 7.551033 6.174173 36 H 2.939841 4.265051 5.291746 5.297851 4.297613 37 H 1.084981 2.135858 3.396042 3.876646 3.406046 38 H 2.150636 1.084559 2.158681 3.409934 3.878050 39 H 3.876513 3.410230 2.157869 1.084571 2.150703 40 H 3.398964 3.877035 3.402040 2.146250 1.083519 41 H 8.323545 9.115615 8.740004 7.462076 6.480399 42 H 11.956643 12.954976 12.793546 11.587521 10.466698 43 H 11.049336 12.210243 12.324069 11.279316 10.015951 44 H 7.056103 8.206840 8.514410 7.730115 6.499137 45 H 5.379300 6.471707 6.760712 6.028893 4.841538 46 H 6.473657 7.459041 7.335767 6.169748 4.939544 47 H 6.822611 7.977395 8.128537 7.151889 5.838755 48 H 7.862304 8.963171 8.960258 7.837737 6.555466 26 27 28 29 30 26 C 0.000000 27 C 1.397999 0.000000 28 C 2.413111 1.389584 0.000000 29 C 2.832455 2.435898 1.389669 0.000000 30 C 2.450533 2.795528 2.389645 1.394593 0.000000 31 C 1.398304 2.385156 2.727731 2.398761 1.387517 32 H 5.612958 5.558518 6.378430 7.168551 7.211457 33 H 3.043716 3.475339 3.857912 3.892105 3.500026 34 H 3.210519 3.628363 5.017527 5.901079 5.656607 35 H 2.760833 4.045486 5.002357 5.054958 4.096560 36 H 7.316390 8.353720 9.641676 10.052915 9.215663 37 H 8.358786 9.191102 10.561311 11.189418 10.524697 38 H 10.072767 10.677873 12.066838 12.879414 12.391823 39 H 8.156524 8.223494 9.523236 10.646328 10.602816 40 H 5.906105 6.168875 7.522610 8.520784 8.339187 41 H 2.150446 1.081449 2.148978 3.409429 3.876809 42 H 3.915776 3.409221 2.147431 1.083646 2.170202 43 H 3.415506 3.878814 3.388971 2.170863 1.083973 44 H 2.733814 3.973959 4.903391 4.955185 4.024930 45 H 3.466026 4.491044 5.710645 6.128884 5.424321 46 H 3.342686 3.694701 4.799730 5.512211 5.283312 47 H 4.029735 4.760236 5.691024 6.022537 5.463323 48 H 2.684037 3.213242 3.975090 4.304588 3.919874 31 32 33 34 35 31 C 0.000000 32 H 6.484288 0.000000 33 H 3.046409 4.167448 0.000000 34 H 4.450348 4.857037 4.845819 0.000000 35 H 2.821578 7.141348 4.804252 3.538867 0.000000 36 H 7.849226 8.722001 8.573793 5.297054 5.226376 37 H 9.141160 8.329166 9.277994 5.688762 6.841087 38 H 11.036978 9.023860 10.869077 7.053512 8.964129 39 H 9.442483 7.171711 9.364598 4.998071 8.084875 40 H 7.128926 6.297325 7.466198 2.752063 5.625869 41 H 3.373404 5.183772 4.021182 3.191382 4.534330 42 H 3.394547 7.941672 4.654536 6.953853 6.063691 43 H 2.135922 8.012927 4.050292 6.574103 4.562596 44 H 2.792249 5.177651 2.741325 3.623933 2.604979 45 H 4.101984 4.599904 3.821281 2.525623 3.063654 46 H 4.281823 7.317268 6.163510 2.697850 3.063311 47 H 4.465198 8.551962 6.812278 3.958069 2.528280 48 H 3.114436 7.831701 5.679285 3.790925 2.480802 36 37 38 39 40 36 H 0.000000 37 H 2.319676 0.000000 38 H 4.727695 2.462077 0.000000 39 H 6.312139 4.961153 4.304303 0.000000 40 H 4.766874 4.301745 4.961562 2.477352 0.000000 41 H 8.273414 8.877817 10.160561 7.394434 5.499998 42 H 11.117498 12.272979 13.952130 11.628214 9.545293 43 H 9.708751 11.152541 13.124640 11.555653 9.248953 44 H 6.016715 7.077098 9.017133 8.239446 6.054715 45 H 4.817291 5.496757 7.296729 6.593292 4.523440 46 H 5.846404 6.912850 8.486298 6.391569 4.055472 47 H 5.425305 7.014342 8.910486 7.564771 5.173909 48 H 6.740331 8.146926 9.955332 8.097960 5.712293 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462708 5.952127 4.499211 0.000000 45 H 4.571879 7.184488 6.067972 1.775088 0.000000 46 H 3.532858 6.474937 6.117575 4.771880 4.395184 47 H 4.927651 6.944490 6.044599 4.952354 4.849832 48 H 3.563849 5.207962 4.621981 4.450345 4.753531 46 47 48 46 H 0.000000 47 H 1.778625 0.000000 48 H 1.773143 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319370 0.0727002 0.0650434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9674941601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9088625273 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000519 -0.000242 0.000369 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157211 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000442 -0.000009864 0.000010484 2 9 -0.000000848 -0.000000460 0.000001875 3 9 -0.000002172 0.000001075 0.000002426 4 8 -0.000003930 -0.000002392 0.000018575 5 7 -0.000007641 0.000006676 -0.000006983 6 7 0.000004908 -0.000009056 -0.000005960 7 7 -0.000003434 -0.000001451 -0.000000205 8 7 0.000000945 -0.000011296 -0.000004602 9 7 -0.015867928 0.009273269 -0.014472496 10 6 0.000000475 -0.000000164 0.000001201 11 6 -0.000003236 0.000009321 0.000003942 12 6 0.000001300 0.000002724 -0.000002428 13 6 0.000005680 -0.000005448 0.000002368 14 6 -0.000007148 0.000003490 -0.000008097 15 6 -0.000002457 -0.000001659 -0.000000288 16 6 0.000009496 0.000001039 0.000001561 17 6 -0.000012315 0.000011015 0.000004599 18 6 0.000021283 -0.000008189 0.000002638 19 6 0.015522633 -0.009071760 0.014159435 20 6 -0.000044168 0.000025394 -0.000040579 21 6 0.000030105 -0.000036221 0.000072553 22 6 -0.000235905 0.000097876 0.000091310 23 6 0.000446538 -0.000261499 0.000410348 24 6 0.000043309 0.000017026 -0.000268693 25 6 0.000075729 -0.000023418 0.000025594 26 6 0.000012478 0.000002008 0.000000600 27 6 -0.000000668 -0.000003356 -0.000000441 28 6 0.000003519 -0.000000283 -0.000001557 29 6 -0.000000034 0.000000647 0.000000437 30 6 0.000000037 -0.000001127 -0.000000611 31 6 0.000001203 -0.000000371 -0.000000860 32 1 -0.000000740 0.000000655 0.000000643 33 1 -0.000000804 0.000001365 0.000000916 34 1 -0.000000306 -0.000002276 -0.000008492 35 1 0.000004111 0.000005316 -0.000002001 36 1 -0.000001420 0.000002946 0.000001952 37 1 0.000004342 -0.000006215 0.000006050 38 1 0.000004028 -0.000000766 -0.000010453 39 1 -0.000008640 0.000003340 0.000006605 40 1 0.000006487 -0.000003943 0.000003301 41 1 0.000001006 0.000001022 -0.000000103 42 1 0.000000216 -0.000000321 0.000000028 43 1 0.000000348 -0.000000097 -0.000000093 44 1 -0.000009345 -0.000010731 0.000001108 45 1 0.000011878 0.000006771 0.000004393 46 1 0.000003251 0.000002814 -0.000004134 47 1 0.000003202 -0.000003805 0.000002811 48 1 -0.000004926 0.000000382 0.000001324 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867928 RMS 0.002727920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393038 RMS 0.001451263 Search for a local minimum. Step number 245 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311987 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00001 0.00000 0.00002 0.00002 3.31652 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58097 0.00000 0.00000 0.00000 0.00000 2.58097 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55920 0.00000 0.00000 0.00000 0.00000 2.55921 R9 2.73526 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57879 0.00000 0.00000 0.00000 0.00000 2.57880 R12 2.49801 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59524 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78244 -0.00003 0.00000 -0.00007 -0.00007 2.78237 R32 2.70782 -0.00051 0.00000 -0.00108 -0.00108 2.70674 R33 2.65624 0.00007 0.00000 0.00015 0.00015 2.65638 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62451 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64183 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86815 0.00000 0.00000 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0.00164 D121 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D122 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032669 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.633741D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012249 7.923281 6.659725 2 9 0 -2.049593 10.792914 2.835769 3 9 0 2.376152 9.526838 -0.064834 4 8 0 1.081001 8.396532 4.428329 5 7 0 1.117240 11.147702 5.105916 6 7 0 2.114242 10.853391 5.984195 7 7 0 2.783225 12.457696 4.518670 8 7 0 -0.511841 7.354822 6.482438 9 7 0 3.779453 4.328094 12.021318 10 6 0 3.082665 11.667145 5.589935 11 6 0 1.542671 12.097017 4.238814 12 6 0 -0.119637 10.396079 5.122299 13 6 0 -0.069298 9.166184 4.162400 14 6 0 -1.364779 8.292844 4.346573 15 6 0 -1.340300 7.064196 3.417441 16 6 0 -1.495690 7.844211 5.779995 17 6 0 -2.217845 7.247564 8.039973 18 6 0 -0.891100 7.016433 7.770874 19 6 0 3.001261 4.782890 11.311532 20 6 0 0.107798 6.452201 8.693757 21 6 0 -0.130382 6.384675 10.077481 22 6 0 0.811503 5.837267 10.937175 23 6 0 2.026594 5.348130 10.427145 24 6 0 2.279116 5.420623 9.047357 25 6 0 1.328574 5.966855 8.194747 26 6 0 0.044784 9.656982 2.719649 27 6 0 1.171921 9.350925 1.951343 28 6 0 1.279363 9.837375 0.654129 29 6 0 0.299428 10.633045 0.072906 30 6 0 -0.829944 10.946797 0.828529 31 6 0 -0.934240 10.457152 2.122582 32 1 0 4.037302 11.696967 6.096513 33 1 0 0.922205 12.480729 3.441417 34 1 0 0.968932 8.013226 5.317996 35 1 0 -2.228727 8.914167 4.098608 36 1 0 -2.764144 7.040261 8.948013 37 1 0 -1.051831 6.780928 10.491112 38 1 0 0.620323 5.792420 12.003796 39 1 0 3.217680 5.046722 8.652940 40 1 0 1.521949 6.017028 7.129807 41 1 0 1.961715 8.745501 2.374684 42 1 0 0.425359 10.993753 -0.941155 43 1 0 -1.628939 11.562992 0.432412 44 1 0 -0.946801 11.053647 4.850349 45 1 0 -0.260074 10.057190 6.148970 46 1 0 -0.443529 6.472829 3.611965 47 1 0 -2.221603 6.438914 3.583521 48 1 0 -1.329275 7.377877 2.370847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876898 0.000000 3 F 8.765041 5.440925 0.000000 4 O 4.685914 4.252001 4.810771 0.000000 5 N 5.464786 3.912579 5.563157 2.833615 0.000000 6 N 5.943298 5.220514 6.198314 3.086173 1.360885 7 N 7.663717 5.381430 5.455653 4.404405 2.199193 8 N 2.570333 5.242456 7.478297 2.800298 4.351397 9 N 9.370126 12.654880 13.231449 9.027032 10.070612 10 C 7.232492 5.889803 6.087403 4.006606 2.089734 11 C 6.635373 4.071066 5.081525 3.733985 1.354273 12 C 4.104340 3.018348 5.821588 2.433375 1.447436 13 C 4.054923 2.885787 4.896918 1.409352 2.494896 14 C 2.863809 3.000308 5.914205 2.449342 3.858398 15 C 3.747779 3.839892 5.657107 2.942740 5.056231 16 C 1.755029 4.203584 7.210022 2.961655 4.265541 17 C 1.729959 6.299330 9.591027 5.024588 5.911223 18 C 2.560527 6.321327 8.852987 4.119036 5.310632 19 C 8.225792 11.552924 12.341697 8.007763 9.086805 20 C 4.004504 7.603430 9.555717 4.787632 5.994940 21 C 4.727951 8.692429 10.909741 6.117837 6.997103 22 C 6.104843 9.918522 11.709195 6.999110 7.892894 23 C 6.798146 10.192642 11.298912 6.795049 7.923222 24 C 6.321601 9.283483 9.995121 5.623783 7.048713 25 C 5.002663 7.963762 9.054920 4.488934 6.035455 26 C 5.279713 2.385422 3.633945 2.362641 3.011093 27 C 6.458661 3.638639 2.355013 2.656048 3.630802 28 C 7.625541 4.093233 1.347697 4.044746 4.643453 29 C 7.854693 3.629996 2.357000 4.958080 5.124928 30 C 6.921485 2.353771 3.618485 4.807715 4.704033 31 C 5.596811 1.365791 4.075410 3.691046 3.685880 32 H 8.015864 6.964197 6.740257 4.734493 3.132049 33 H 6.826988 3.470895 4.809702 4.204745 2.141391 34 H 4.202158 4.795791 5.765947 0.975187 3.145142 35 H 2.855710 2.270802 6.238151 3.366150 4.147150 36 H 2.465267 7.207809 10.669447 6.087048 6.833588 37 H 4.452835 8.700335 11.433245 6.626951 7.264566 38 H 6.804060 10.778965 12.754631 8.023796 8.746811 39 H 7.145594 9.726375 9.837642 5.799479 7.363097 40 H 4.941025 7.348725 8.050546 3.626907 5.530257 41 H 6.616490 4.527151 2.594897 2.261613 3.734078 42 H 8.889226 4.520054 2.593332 6.000566 6.088471 43 H 7.344417 2.558534 4.520391 5.773872 5.436506 44 H 4.164025 2.311420 6.126352 3.369027 2.081929 45 H 3.519787 3.836792 6.770696 2.741692 2.043079 46 H 4.241577 4.673869 5.549452 2.586750 5.149984 47 H 3.505924 4.421089 6.632127 3.931051 5.969777 48 H 4.639434 3.521006 4.927551 3.328712 5.260953 6 7 8 9 10 6 N 0.000000 7 N 2.273565 0.000000 8 N 4.402788 6.383821 0.000000 9 N 9.044295 11.107323 7.632528 0.000000 10 C 1.324945 1.364641 5.684466 9.783142 0.000000 11 C 2.218030 1.321886 5.634117 11.221708 2.093299 12 C 2.437666 3.611266 3.354555 9.980972 3.476928 13 C 3.306577 4.370110 2.976483 9.999130 4.269371 14 C 4.619718 5.880608 2.483808 10.054058 5.719406 15 C 5.734116 6.877936 3.188262 10.379058 6.743106 16 C 4.704092 6.417500 1.304180 8.896310 5.967603 17 C 5.999599 8.034660 2.312546 7.768011 7.323304 18 C 5.191006 7.326994 1.385068 6.863491 6.494338 19 C 8.125164 10.251495 6.502066 1.147266 8.951885 20 C 5.544188 7.788147 2.467511 5.391247 6.758638 21 C 6.462410 8.733331 3.743132 4.826473 7.639779 22 C 7.168726 9.429474 4.888650 3.501671 8.230348 23 C 7.074983 9.275155 5.102076 2.579608 8.027692 24 C 6.238999 8.383528 4.255512 3.505577 7.184601 25 C 5.420521 7.600038 2.871513 4.830630 6.508086 26 C 4.046148 4.310399 4.446162 11.351910 4.637673 27 C 4.405595 4.340448 5.229751 11.551296 4.717538 28 C 5.489893 4.905341 6.583363 12.876942 5.564363 29 C 6.187524 5.409568 7.244791 13.950897 6.265252 30 C 5.937832 5.380980 6.705979 13.796097 6.204707 31 C 4.935818 4.854169 5.367607 12.560622 5.442622 32 H 2.102949 2.154299 6.300624 9.458864 1.081130 33 H 3.245752 2.150442 6.130189 12.175551 3.153670 34 H 3.134022 4.866611 1.995522 8.149463 4.230005 35 H 5.116387 6.152456 3.325943 10.949869 6.165536 36 H 6.864607 8.929781 3.354233 7.721381 8.177403 37 H 6.849910 9.088642 4.085390 5.630207 8.061681 38 H 8.005048 10.253348 5.848785 3.482049 9.039531 39 H 6.485151 8.497264 4.893643 3.489697 7.295905 40 H 5.005362 7.063361 2.518945 5.645857 6.060599 41 H 4.182707 4.364854 4.992605 10.764534 4.486688 42 H 7.129692 6.124733 8.320451 14.956827 7.083069 43 H 6.733293 6.079900 7.453818 14.693440 6.986422 44 H 3.270428 3.999308 4.066228 10.908407 4.142459 45 H 2.509674 4.204995 2.734479 9.144659 3.752116 46 H 5.599910 6.859497 3.003697 9.651460 6.582349 47 H 6.637047 7.883435 3.487964 10.567150 7.713322 48 H 6.082211 6.879707 4.192125 11.337190 6.944462 11 12 13 14 15 11 C 0.000000 12 C 2.537125 0.000000 13 C 3.345753 1.560955 0.000000 14 C 4.789218 2.564318 1.573186 0.000000 15 C 5.857940 3.936750 2.566859 1.540605 0.000000 16 C 5.449150 2.972897 2.529589 1.507682 2.492836 17 C 7.218552 4.777912 4.830417 3.932116 4.708664 18 C 6.649137 4.362581 4.279938 3.685028 4.376807 19 C 10.278486 8.919332 8.930380 8.938273 9.293556 20 C 7.332757 5.325525 5.284909 4.945145 5.505546 21 C 8.337865 6.375367 6.536720 6.165075 6.803072 22 C 9.197125 7.447320 7.599676 7.362207 7.917198 23 C 9.169356 7.630825 7.630028 7.559504 7.963467 24 C 8.260671 6.776080 6.588406 6.604922 6.891841 25 C 7.298913 5.581692 5.333815 5.241452 5.581192 26 C 3.241188 2.519132 1.528211 2.548456 3.021244 27 C 3.593187 3.579864 2.542347 3.645753 3.699977 28 C 4.245619 4.715283 3.818030 4.797000 4.710525 29 C 4.587337 5.072291 4.360230 5.148821 5.158614 30 C 4.310725 4.386831 3.855368 4.439161 4.694413 31 C 3.647284 3.108956 2.564289 3.133007 3.654271 32 H 3.135963 4.463355 5.197097 6.620636 7.586738 33 H 1.080766 2.873424 3.533992 4.856747 5.870122 34 H 4.262764 2.627027 1.934590 2.543238 3.137726 35 H 4.936967 2.773494 2.175021 1.092673 2.162333 36 H 8.142235 5.735069 5.889298 4.969953 5.710966 37 H 8.607176 6.539301 6.834282 6.335549 7.085216 38 H 10.044581 8.312413 8.564189 8.296132 8.898705 39 H 8.485095 7.226253 6.923810 7.076796 7.228820 40 H 6.732350 5.089301 4.610288 4.610741 4.803197 41 H 3.857880 3.821756 2.738233 3.893432 3.849342 42 H 5.412731 6.117165 5.443434 6.201579 6.128322 43 H 4.983270 5.063073 4.699997 5.107279 5.406743 44 H 2.767683 1.091125 2.192214 2.837345 4.257204 45 H 3.325580 1.090240 2.185577 2.753529 4.193585 46 H 5.997451 4.216386 2.774382 2.168135 1.091675 47 H 6.827393 4.737642 3.522147 2.180241 1.093277 48 H 5.831608 4.259490 2.827587 2.177596 1.092647 16 17 18 19 20 16 C 0.000000 17 C 2.446426 0.000000 18 C 2.239274 1.373349 0.000000 19 C 7.758360 6.634514 5.716244 0.000000 20 C 3.605395 2.543354 1.472368 4.243992 0.000000 21 C 4.739483 3.041959 2.509631 3.727705 1.405696 22 C 5.995621 4.422631 3.783484 2.459043 2.430282 23 C 6.342942 5.227016 4.283917 1.432345 2.811652 24 C 5.549649 4.957338 3.771775 2.460626 2.429776 25 C 4.163168 3.773759 2.491633 3.730147 1.405299 26 C 3.876199 6.263437 5.776094 10.311061 6.779717 27 C 4.903561 7.279152 6.600973 10.574807 7.415868 28 C 6.160205 8.572531 7.957178 11.920276 8.801568 29 C 6.600826 9.015116 8.588129 12.954957 9.583071 30 C 5.881009 8.222866 7.977948 12.750106 9.107281 31 C 4.529829 6.853074 6.613895 11.494442 7.765682 32 H 6.749660 7.918402 7.000002 8.722056 7.049415 33 H 5.728217 7.641509 7.203527 11.203477 8.037008 34 H 2.513240 4.260393 3.235726 7.105483 3.817606 35 H 2.123490 4.279258 4.344673 9.820718 5.712795 36 H 3.505945 1.079793 2.212356 6.627355 2.942534 37 H 4.849970 2.754164 2.735140 4.592689 2.164090 38 H 6.886440 5.087683 4.658351 2.677171 3.413846 39 H 6.188346 5.896131 4.641107 2.680402 3.412976 40 H 3.777134 4.040876 2.689346 4.604159 2.152937 41 H 4.935800 7.197780 6.344060 9.831082 6.973300 42 H 7.667066 10.083707 9.667037 13.976352 10.656363 43 H 6.514885 8.766112 8.664215 13.629518 9.868447 44 H 3.386149 5.125966 4.983138 9.831402 6.087469 45 H 2.561282 3.911874 3.503565 8.068865 4.428003 46 H 2.772740 4.832771 4.218098 8.602662 5.111653 47 H 2.706715 4.529227 4.431443 9.473271 5.616119 48 H 3.444917 5.739820 5.429819 10.267587 6.549905 21 22 23 24 25 21 C 0.000000 22 C 1.387760 0.000000 23 C 2.418520 1.405643 0.000000 24 C 2.792174 2.428764 1.404577 0.000000 25 C 2.418225 2.793755 2.419432 1.388828 0.000000 26 C 8.054587 9.094274 9.049822 7.935923 6.726207 27 C 8.748071 9.655095 9.412335 8.186976 7.103279 28 C 10.134500 11.043586 10.780701 9.536954 8.476101 29 C 10.877725 11.886717 11.752604 10.565476 9.423205 30 C 10.336608 11.444928 11.473374 10.380462 9.149874 31 C 8.972830 10.103861 10.189917 9.145753 7.883799 32 H 7.838249 8.256747 7.943869 7.154803 6.676375 33 H 9.072329 10.016698 10.044603 9.116626 8.074023 34 H 5.149113 6.027831 5.858736 4.727188 3.548616 35 H 6.822632 8.091744 8.418715 7.550869 6.174091 36 H 2.939761 4.264881 5.291721 5.297884 4.297668 37 H 1.084976 2.135762 3.396130 3.876863 3.406220 38 H 2.150584 1.084546 2.158894 3.410331 3.878259 39 H 3.876720 3.410627 2.158086 1.084559 2.150653 40 H 3.399139 3.877254 3.402135 2.146159 1.083517 41 H 8.323668 9.115759 8.740049 7.461912 6.480346 42 H 11.956705 12.955045 12.793563 11.587346 10.466624 43 H 11.049343 12.210230 12.324046 11.279134 10.015861 44 H 7.056114 8.206809 8.514380 7.729967 6.499061 45 H 5.379347 6.471702 6.760686 6.028755 4.841471 46 H 6.473696 7.459072 7.335743 6.169556 4.939459 47 H 6.822585 7.977339 8.128479 7.151706 5.838664 48 H 7.862316 8.963169 8.960227 7.837546 6.555377 26 27 28 29 30 26 C 0.000000 27 C 1.397999 0.000000 28 C 2.413110 1.389584 0.000000 29 C 2.832453 2.435899 1.389670 0.000000 30 C 2.450531 2.795529 2.389646 1.394592 0.000000 31 C 1.398302 2.385157 2.727731 2.398760 1.387517 32 H 5.612927 5.558484 6.378390 7.168505 7.211413 33 H 3.043742 3.475392 3.857961 3.892128 3.500022 34 H 3.210513 3.628360 5.017524 5.901073 5.656599 35 H 2.760826 4.045481 5.002344 5.054937 4.096535 36 H 7.316408 8.353751 9.641696 10.052915 9.215648 37 H 8.358822 9.191170 10.561372 11.189447 10.524695 38 H 10.072808 10.677969 12.066935 12.879470 12.391830 39 H 8.156330 8.223302 9.523047 10.646135 10.602620 40 H 5.905996 6.168783 7.522521 8.520683 8.339073 41 H 2.150447 1.081449 2.148978 3.409429 3.876811 42 H 3.915773 3.409221 2.147432 1.083646 2.170202 43 H 3.415504 3.878815 3.388972 2.170863 1.083973 44 H 2.733825 3.973975 4.903406 4.955195 4.024935 45 H 3.466028 4.491046 5.710645 6.128884 5.424320 46 H 3.342680 3.694697 4.799721 5.512198 5.283297 47 H 4.029733 4.760233 5.691013 6.022520 5.463305 48 H 2.684031 3.213236 3.975078 4.304570 3.919855 31 32 33 34 35 31 C 0.000000 32 H 6.484249 0.000000 33 H 3.046404 4.167450 0.000000 34 H 4.450338 4.857050 4.845856 0.000000 35 H 2.821556 7.141339 4.804232 3.538874 0.000000 36 H 7.849216 8.722134 8.573824 5.297125 5.226368 37 H 9.141157 8.329419 9.278079 5.688864 6.841046 38 H 11.036972 9.024157 10.869174 7.053610 8.964061 39 H 9.442286 7.171671 9.364489 4.997886 8.084703 40 H 7.128806 6.297333 7.466147 2.751962 5.625759 41 H 3.373405 5.183746 4.021248 3.191384 4.534332 42 H 3.394545 7.941625 4.654556 6.953847 6.063668 43 H 2.135922 8.012881 4.050270 6.574093 4.562566 44 H 2.792252 5.177651 2.741320 3.623933 2.604962 45 H 4.101984 4.599898 3.821279 2.525621 3.063672 46 H 4.281809 7.317270 6.163537 2.697853 3.063313 47 H 4.465186 8.551967 6.812287 3.958077 2.528288 48 H 3.114422 7.831684 5.679294 3.790925 2.480798 36 37 38 39 40 36 H 0.000000 37 H 2.319575 0.000000 38 H 4.727529 2.462002 0.000000 39 H 6.312169 4.961357 4.304714 0.000000 40 H 4.766914 4.301890 4.961768 2.477283 0.000000 41 H 8.273466 8.877917 10.160699 7.394249 5.499923 42 H 11.117494 12.273008 13.952191 11.628023 9.545195 43 H 9.708720 11.152517 13.124617 11.555456 9.248833 44 H 6.016714 7.077102 9.017105 8.239281 6.054601 45 H 4.817350 5.496814 7.296734 6.593135 4.523334 46 H 5.846421 6.912859 8.486316 6.391374 4.055376 47 H 5.425287 7.014282 8.910416 7.564589 5.173810 48 H 6.740322 8.146903 9.955316 8.097764 5.712188 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960189 2.535914 0.000000 44 H 4.462726 5.952137 4.499212 0.000000 45 H 4.571883 7.184487 6.067971 1.775089 0.000000 46 H 3.532860 6.474923 6.117558 4.771873 4.395190 47 H 4.927654 6.944470 6.044577 4.952346 4.849850 48 H 3.563850 5.207942 4.621960 4.450337 4.753538 46 47 48 46 H 0.000000 47 H 1.778625 0.000000 48 H 1.773142 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320784 0.0727524 0.0650942 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8387421401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7800962988 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000551 0.000233 -0.000354 Rot= 1.000000 -0.000001 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120214 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002024 0.000005688 -0.000022013 2 9 0.000001930 0.000001465 -0.000003236 3 9 0.000005342 -0.000000626 -0.000003329 4 8 0.000000705 0.000007000 0.000005312 5 7 -0.000000888 0.000009227 -0.000006433 6 7 0.000003482 -0.000004453 -0.000010488 7 7 0.000004839 0.000002740 0.000000143 8 7 -0.000007061 -0.000000346 0.000000791 9 7 0.027137743 -0.015856021 0.024749113 10 6 -0.000002096 0.000000559 -0.000001171 11 6 -0.000006615 0.000003424 0.000008334 12 6 -0.000004999 -0.000001511 -0.000000412 13 6 0.000001022 -0.000014372 0.000004668 14 6 -0.000006117 -0.000000472 -0.000005099 15 6 -0.000000774 0.000004012 -0.000003003 16 6 -0.000022006 0.000010008 -0.000000014 17 6 0.000026314 -0.000000882 -0.000002905 18 6 -0.000037243 0.000006345 -0.000007215 19 6 -0.026548116 0.015513955 -0.024211924 20 6 0.000076328 -0.000039022 0.000069973 21 6 -0.000062301 0.000037884 -0.000128194 22 6 0.000403306 -0.000164508 -0.000155695 23 6 -0.000764138 0.000446470 -0.000701316 24 6 -0.000074392 -0.000029375 0.000460050 25 6 -0.000117484 0.000068030 -0.000039793 26 6 0.000015460 0.000002442 0.000003654 27 6 -0.000002073 -0.000001325 -0.000001771 28 6 -0.000004699 0.000001725 0.000003328 29 6 0.000001629 0.000000057 -0.000000238 30 6 -0.000000886 -0.000000716 -0.000000220 31 6 -0.000001301 -0.000000122 0.000000973 32 1 -0.000000415 0.000000716 0.000000590 33 1 -0.000000922 0.000000705 0.000001138 34 1 -0.000008522 -0.000011848 0.000006666 35 1 0.000004712 0.000003809 -0.000002267 36 1 0.000002899 0.000001780 -0.000002068 37 1 -0.000010812 0.000003893 -0.000010679 38 1 -0.000008432 0.000000504 0.000017763 39 1 0.000015239 -0.000004147 -0.000010535 40 1 -0.000011441 0.000004216 -0.000005409 41 1 0.000000120 0.000000641 0.000001441 42 1 0.000000261 -0.000000226 -0.000000362 43 1 0.000000152 -0.000000033 -0.000000265 44 1 -0.000008542 -0.000010264 0.000001580 45 1 0.000010677 0.000004010 0.000002097 46 1 0.000003197 0.000002551 -0.000003126 47 1 0.000003568 -0.000002298 0.000004581 48 1 -0.000004624 -0.000001288 -0.000003013 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137743 RMS 0.004665074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004938 RMS 0.002481833 Search for a local minimum. Step number 246 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312010 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 -0.00002 0.00000 -0.00002 -0.00002 3.31650 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58097 -0.00000 0.00000 -0.00000 -0.00000 2.58097 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55921 -0.00000 0.00000 -0.00000 -0.00000 2.55920 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73527 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49801 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94978 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59524 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78237 0.00005 0.00000 0.00007 0.00007 2.78244 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65638 -0.00012 0.00000 -0.00014 -0.00014 2.65624 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62451 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64183 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86815 -0.00001 0.00000 -0.00001 -0.00001 1.86815 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10184 0.00000 0.00000 0.00001 0.00001 2.10185 A5 2.26489 -0.00000 0.00000 -0.00000 -0.00000 2.26489 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96725 0.00001 0.00000 0.00002 0.00002 1.96726 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14791 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95479 0.00000 0.00000 0.00000 0.00000 1.95479 A16 1.90926 -0.00000 0.00000 -0.00000 -0.00000 1.90926 A17 1.85683 0.00000 0.00000 0.00000 0.00000 1.85683 A18 1.92412 0.00000 0.00000 0.00000 0.00000 1.92412 A19 1.91594 -0.00000 0.00000 -0.00000 -0.00000 1.91593 A20 1.90116 0.00000 0.00000 0.00000 0.00000 1.90116 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A23 1.86773 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91650 -0.00000 0.00000 -0.00000 -0.00000 1.91649 A25 1.90701 -0.00000 0.00000 -0.00000 -0.00000 1.90701 A26 1.92867 0.00000 0.00000 0.00000 0.00000 1.92868 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92623 -0.00001 0.00000 -0.00001 -0.00001 1.92622 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91501 0.00000 0.00000 0.00001 0.00001 1.91502 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16306 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93160 0.00001 0.00000 0.00002 0.00002 1.93161 A43 2.11018 -0.00001 0.00000 -0.00001 -0.00001 2.11017 A44 2.24110 -0.00001 0.00000 -0.00001 -0.00001 2.24109 A45 1.98852 -0.00002 0.00000 -0.00002 -0.00002 1.98850 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21066 0.00001 0.00000 0.00001 0.00001 2.21067 A48 2.11819 0.00003 0.00000 0.00004 0.00004 2.11823 A49 2.09339 0.00004 0.00000 0.00005 0.00005 2.09344 A50 2.07161 -0.00007 0.00000 -0.00009 -0.00009 2.07152 A51 2.11035 -0.00002 0.00000 -0.00003 -0.00003 2.11032 A52 2.09628 -0.00000 0.00000 -0.00000 -0.00000 2.09628 A53 2.07637 0.00003 0.00000 0.00003 0.00003 2.07640 A54 2.09346 0.00007 0.00000 0.00009 0.00009 2.09354 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09968 0.00001 0.00000 0.00001 0.00001 2.09969 A59 2.08736 -0.00002 0.00000 -0.00002 -0.00002 2.08734 A60 2.09477 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08868 -0.00003 0.00000 -0.00004 -0.00004 2.08864 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10877 -0.00002 0.00000 -0.00003 -0.00003 2.10874 A64 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08064 A65 2.09375 0.00002 0.00000 0.00003 0.00003 2.09378 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09294 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 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0.00000 -0.00000 -0.00000 0.01296 D29 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D30 0.90374 0.00001 0.00000 0.00002 0.00002 0.90376 D31 3.02440 0.00001 0.00000 0.00001 0.00001 3.02441 D32 -1.14083 0.00001 0.00000 0.00002 0.00002 -1.14081 D33 3.03398 0.00001 0.00000 0.00002 0.00002 3.03399 D34 -1.12855 0.00001 0.00000 0.00001 0.00001 -1.12854 D35 0.98941 0.00001 0.00000 0.00001 0.00001 0.98942 D36 -1.15481 0.00001 0.00000 0.00001 0.00001 -1.15480 D37 0.96584 0.00001 0.00000 0.00001 0.00001 0.96585 D38 3.08380 0.00001 0.00000 0.00001 0.00001 3.08382 D39 -1.01854 -0.00000 0.00000 -0.00000 -0.00000 -1.01854 D40 1.10905 -0.00000 0.00000 -0.00000 -0.00000 1.10905 D41 -3.10805 -0.00000 0.00000 -0.00000 -0.00000 -3.10805 D42 -3.13518 -0.00000 0.00000 -0.00000 -0.00000 -3.13518 D43 -1.00759 -0.00000 0.00000 -0.00000 -0.00000 -1.00759 D44 1.05850 -0.00000 0.00000 -0.00000 -0.00000 1.05850 D45 1.04310 -0.00000 0.00000 -0.00000 -0.00000 1.04309 D46 -3.11249 -0.00000 0.00000 -0.00000 -0.00000 -3.11250 D47 -1.04641 -0.00000 0.00000 -0.00000 -0.00000 -1.04641 D48 -0.03472 0.00000 0.00000 0.00000 0.00000 -0.03472 D49 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D50 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 D51 -1.06394 0.00000 0.00000 0.00000 0.00000 -1.06394 D52 -2.13108 0.00000 0.00000 0.00000 0.00000 -2.13108 D53 1.04662 0.00000 0.00000 0.00000 0.00000 1.04662 D54 0.99808 -0.00001 0.00000 -0.00001 -0.00001 0.99808 D55 3.09702 -0.00001 0.00000 -0.00001 -0.00001 3.09701 D56 -1.08928 -0.00001 0.00000 -0.00001 -0.00001 -1.08929 D57 -1.13604 0.00000 0.00000 0.00000 0.00000 -1.13604 D58 0.96290 -0.00000 0.00000 -0.00000 -0.00000 0.96290 D59 3.05978 -0.00000 0.00000 -0.00000 -0.00000 3.05978 D60 3.07476 -0.00000 0.00000 -0.00000 -0.00000 3.07475 D61 -1.10949 -0.00000 0.00000 -0.00001 -0.00001 -1.10950 D62 0.98739 -0.00000 0.00000 -0.00000 -0.00000 0.98739 D63 2.35486 0.00000 0.00000 0.00000 0.00000 2.35486 D64 -0.79606 0.00000 0.00000 0.00000 0.00000 -0.79605 D65 -1.78720 0.00000 0.00000 0.00000 0.00000 -1.78719 D66 1.34507 0.00000 0.00000 0.00000 0.00000 1.34508 D67 0.29357 0.00000 0.00000 0.00000 0.00000 0.29358 D68 -2.85734 0.00000 0.00000 0.00000 0.00000 -2.85734 D69 -0.01299 -0.00000 0.00000 -0.00000 -0.00000 -0.01299 D70 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D71 3.10190 0.00000 0.00000 0.00000 0.00000 3.10190 D72 -0.02836 0.00000 0.00000 0.00000 0.00000 -0.02836 D73 2.87854 0.00001 0.00000 0.00001 0.00001 2.87855 D74 -0.26361 0.00001 0.00000 0.00001 0.00001 -0.26360 D75 -0.27494 0.00001 0.00000 0.00001 0.00001 -0.27492 D76 2.86609 0.00001 0.00000 0.00001 0.00001 2.86610 D77 3.12887 0.00000 0.00000 0.00000 0.00000 3.12888 D78 -0.03395 0.00000 0.00000 0.00000 0.00000 -0.03394 D79 -0.01216 0.00000 0.00000 0.00000 0.00000 -0.01216 D80 3.10820 0.00000 0.00000 0.00000 0.00000 3.10821 D81 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D82 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00316 D83 0.00897 -0.00000 0.00000 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-3.10843 D102 0.02081 -0.00000 0.00000 -0.00000 -0.00000 0.02080 D103 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02597 0.00000 0.00000 0.00000 0.00000 -0.02597 D106 3.10587 0.00000 0.00000 0.00000 0.00000 3.10587 D107 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D108 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D109 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D110 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D111 0.01288 -0.00000 0.00000 -0.00000 -0.00000 0.01288 D112 -3.12683 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D116 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D122 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032642 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.382433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012797 7.923734 6.659115 2 9 0 -2.049657 10.793310 2.835183 3 9 0 2.376259 9.526887 -0.065013 4 8 0 1.080629 8.396697 4.428037 5 7 0 1.116999 11.147884 5.105602 6 7 0 2.113929 10.853515 5.983942 7 7 0 2.783098 12.457788 4.518466 8 7 0 -0.512418 7.355122 6.482009 9 7 0 3.796727 4.317450 12.037925 10 6 0 3.082423 11.667216 5.589746 11 6 0 1.542540 12.097177 4.238531 12 6 0 -0.119927 10.396331 5.121898 13 6 0 -0.069592 9.166430 4.162008 14 6 0 -1.365145 8.293182 4.346078 15 6 0 -1.340676 7.064530 3.416950 16 6 0 -1.496194 7.844568 5.779492 17 6 0 -2.218508 7.247967 8.039424 18 6 0 -0.891767 7.016754 7.770427 19 6 0 3.000652 4.782770 11.311721 20 6 0 0.107063 6.452454 8.693399 21 6 0 -0.131148 6.384913 10.077039 22 6 0 0.810767 5.837407 10.936766 23 6 0 2.025682 5.348285 10.426914 24 6 0 2.278250 5.420764 9.047366 25 6 0 1.327804 5.967058 8.194561 26 6 0 0.044648 9.657218 2.719264 27 6 0 1.171830 9.351076 1.951060 28 6 0 1.279425 9.837510 0.653852 29 6 0 0.299602 10.633248 0.072536 30 6 0 -0.829815 10.947088 0.828057 31 6 0 -0.934264 10.457458 2.122104 32 1 0 4.037029 11.696982 6.096386 33 1 0 0.922145 12.480926 3.441097 34 1 0 0.968447 8.013395 5.317700 35 1 0 -2.229033 8.914560 4.098041 36 1 0 -2.764879 7.040702 8.947426 37 1 0 -1.052596 6.781199 10.490650 38 1 0 0.619533 5.792554 12.003389 39 1 0 3.216842 5.046807 8.653036 40 1 0 1.521300 6.017204 7.129640 41 1 0 1.961541 8.745595 2.374476 42 1 0 0.425651 10.993941 -0.941516 43 1 0 -1.628729 11.563339 0.431864 44 1 0 -0.947031 11.053948 4.849885 45 1 0 -0.260461 10.057451 6.148559 46 1 0 -0.443957 6.473105 3.611544 47 1 0 -2.222032 6.439307 3.582969 48 1 0 -1.329552 7.378204 2.370353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876942 0.000000 3 F 8.765039 5.440927 0.000000 4 O 4.685887 4.252014 4.810767 0.000000 5 N 5.464774 3.912574 5.563149 2.833628 0.000000 6 N 5.943298 5.220513 6.198275 3.086180 1.360883 7 N 7.663708 5.381399 5.455637 4.404434 2.199196 8 N 2.570327 5.242479 7.478269 2.800264 4.351383 9 N 9.397153 12.680987 13.252813 9.051400 10.094200 10 C 7.232490 5.889785 6.087362 4.006625 2.089735 11 C 6.635355 4.071036 5.081532 3.734009 1.354272 12 C 4.104323 3.018363 5.821591 2.433375 1.447440 13 C 4.054910 2.885803 4.896919 1.409351 2.494900 14 C 2.863806 3.000333 5.914208 2.449336 3.858399 15 C 3.747779 3.839909 5.657108 2.942734 5.056233 16 C 1.755018 4.203612 7.210015 2.961637 4.265536 17 C 1.729973 6.299372 9.590998 5.024540 5.911198 18 C 2.560546 6.321371 8.852959 4.119000 5.310618 19 C 8.226418 11.553523 12.342065 8.008249 9.087284 20 C 4.004560 7.603496 9.555687 4.787611 5.994940 21 C 4.728010 8.692475 10.909642 6.117753 6.997067 22 C 6.104974 9.918601 11.709063 6.999025 7.892871 23 C 6.798200 10.192697 11.298856 6.795033 7.923220 24 C 6.321691 9.283654 9.995263 5.623937 7.048823 25 C 5.002699 7.963849 9.054954 4.488981 6.035484 26 C 5.279712 2.385425 3.633950 2.362641 3.011084 27 C 6.458652 3.638638 2.355018 2.656044 3.630794 28 C 7.625542 4.093231 1.347701 4.044741 4.643441 29 C 7.854710 3.629993 2.357002 4.958079 5.124914 30 C 6.921511 2.353766 3.618488 4.807717 4.704019 31 C 5.596832 1.365789 4.075414 3.691051 3.685869 32 H 8.015866 6.964180 6.740200 4.734509 3.132050 33 H 6.826962 3.470848 4.809740 4.204771 2.141389 34 H 4.202111 4.795807 5.765950 0.975195 3.145166 35 H 2.855717 2.270834 6.238162 3.366146 4.147149 36 H 2.465274 7.207852 10.669417 6.086997 6.833559 37 H 4.452913 8.700422 11.433191 6.626897 7.264559 38 H 6.804191 10.779060 12.754515 8.023723 8.746799 39 H 7.145686 9.726547 9.837787 5.799636 7.363203 40 H 4.941082 7.348829 8.050581 3.626960 5.530286 41 H 6.616466 4.527151 2.594901 2.261603 3.734072 42 H 8.889245 4.520050 2.593333 6.000564 6.088456 43 H 7.344455 2.558528 4.520393 5.773875 5.436492 44 H 4.164006 2.311437 6.126368 3.369027 2.081930 45 H 3.519769 3.836818 6.770691 2.741683 2.043085 46 H 4.241573 4.673882 5.549439 2.586741 5.149985 47 H 3.505924 4.421112 6.632133 3.931041 5.969776 48 H 4.639438 3.521017 4.927563 3.328718 5.260958 6 7 8 9 10 6 N 0.000000 7 N 2.273565 0.000000 8 N 4.402786 6.383818 0.000000 9 N 9.066569 11.128109 7.659267 0.000000 10 C 1.324945 1.364640 5.684467 9.803484 0.000000 11 C 2.218025 1.321888 5.634104 11.244379 2.093296 12 C 2.437672 3.611273 3.354535 10.006218 3.476934 13 C 3.306578 4.370119 2.976464 10.024525 4.269375 14 C 4.619726 5.880611 2.483808 10.080470 5.719413 15 C 5.734121 6.877942 3.188267 10.404834 6.743112 16 C 4.704099 6.417501 1.304187 8.923203 5.967610 17 C 5.999583 8.034640 2.312524 7.794806 7.323288 18 C 5.190999 7.326987 1.385070 6.890555 6.494332 19 C 8.125605 10.251904 6.502673 1.173725 8.952277 20 C 5.544186 7.788149 2.467551 5.418277 6.758636 21 C 6.462369 8.733291 3.743115 4.852595 7.639735 22 C 7.168685 9.429428 4.888674 3.526864 8.230292 23 C 7.074981 9.275154 5.102119 2.606641 8.027688 24 C 6.239099 8.383645 4.255657 3.530796 7.184705 25 C 5.420544 7.600075 2.871580 4.856772 6.508114 26 C 4.046130 4.310386 4.446147 11.376672 4.637654 27 C 4.405566 4.340440 5.229725 11.574641 4.717511 28 C 5.489857 4.905317 6.583340 12.899806 5.564322 29 C 6.187489 5.409528 7.244780 13.974610 6.265205 30 C 5.937806 5.380936 6.705978 13.820931 6.204666 31 C 4.935801 4.854137 5.367609 12.585924 5.442594 32 H 2.102949 2.154298 6.300628 9.477190 1.081130 33 H 3.245747 2.150443 6.130170 12.198812 3.153667 34 H 3.134053 4.866658 1.995470 8.174387 4.230048 35 H 5.116394 6.152453 3.325946 10.976564 6.165538 36 H 6.864586 8.929757 3.354209 7.747383 8.177382 37 H 6.849895 9.088630 4.085386 5.655091 8.061662 38 H 8.005017 10.253314 5.848809 3.503097 9.039485 39 H 6.485240 8.497378 4.893776 3.510798 7.296000 40 H 5.005371 7.063391 2.519019 5.670802 6.060611 41 H 4.182678 4.364863 4.992566 10.786965 4.486670 42 H 7.129654 6.124688 8.320439 14.980173 7.083016 43 H 6.733268 6.079849 7.453824 14.718666 6.986378 44 H 3.270433 3.999308 4.066207 10.933964 4.142461 45 H 2.509690 4.205005 2.734457 9.170225 3.752131 46 H 5.599914 6.859506 3.003700 9.676474 6.582357 47 H 6.637052 7.883438 3.487970 10.593112 7.713327 48 H 6.082218 6.879713 4.192130 11.362609 6.944468 11 12 13 14 15 11 C 0.000000 12 C 2.537126 0.000000 13 C 3.345758 1.560954 0.000000 14 C 4.789215 2.564313 1.573183 0.000000 15 C 5.857940 3.936746 2.566856 1.540604 0.000000 16 C 5.449141 2.972883 2.529578 1.507682 2.492840 17 C 7.218525 4.777886 4.830393 3.932112 4.708662 18 C 6.649123 4.362566 4.279927 3.685041 4.376821 19 C 10.278942 8.919864 8.930916 8.938868 9.294136 20 C 7.332757 5.325533 5.284919 4.945187 5.505588 21 C 8.337827 6.375345 6.536683 6.165075 6.803060 22 C 9.197095 7.447326 7.599656 7.362241 7.917208 23 C 9.169354 7.630832 7.630037 7.559543 7.963508 24 C 8.260789 6.776194 6.588558 6.605090 6.892037 25 C 7.298948 5.581724 5.333872 5.241532 5.581290 26 C 3.241180 2.519131 1.528212 2.548458 3.021245 27 C 3.593191 3.579861 2.542344 3.645750 3.699974 28 C 4.245615 4.715284 3.818030 4.797003 4.710526 29 C 4.587319 5.072296 4.360234 5.148830 5.158620 30 C 4.310697 4.386838 3.855374 4.439174 4.694422 31 C 3.647259 3.108962 2.564297 3.133020 3.654279 32 H 3.135961 4.463362 5.197099 6.620644 7.586745 33 H 1.080766 2.873420 3.533997 4.856737 5.870118 34 H 4.262799 2.627028 1.934590 2.543223 3.137713 35 H 4.936957 2.773492 2.175021 1.092673 2.162330 36 H 8.142204 5.735040 5.889271 4.969946 5.710962 37 H 8.607168 6.539308 6.834277 6.335578 7.085231 38 H 10.044562 8.312429 8.564181 8.296174 8.898724 39 H 8.485213 7.226366 6.923964 7.076965 7.229023 40 H 6.732387 5.089342 4.610358 4.610842 4.803318 41 H 3.857896 3.821749 2.738225 3.893422 3.849334 42 H 5.412713 6.117171 5.443438 6.201589 6.128328 43 H 4.983236 5.063083 4.700005 5.107296 5.406754 44 H 2.767677 1.091125 2.192213 2.837336 4.257195 45 H 3.325582 1.090239 2.185574 2.753527 4.193582 46 H 5.997454 4.216380 2.774375 2.168134 1.091675 47 H 6.827389 4.737635 3.522142 2.180238 1.093276 48 H 5.831612 4.259493 2.827592 2.177599 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446418 0.000000 18 C 2.239293 1.373340 0.000000 19 C 7.758981 6.635116 5.716849 0.000000 20 C 3.605449 2.543384 1.472403 4.244563 0.000000 21 C 4.739499 3.042008 2.509626 3.728199 1.405620 22 C 5.995685 4.422758 3.783541 2.459358 2.430264 23 C 6.342994 5.227050 4.283949 1.432919 2.811648 24 C 5.549797 4.957363 3.771838 2.460936 2.429759 25 C 4.163240 3.773742 2.491635 3.730635 1.405225 26 C 3.876195 6.263423 5.776087 10.311572 6.779726 27 C 4.903550 7.279123 6.600949 10.575253 7.415852 28 C 6.160200 8.572510 7.957159 11.920704 8.801553 29 C 6.600830 9.015115 8.588126 12.955425 9.583077 30 C 5.881020 8.222881 7.977962 12.750627 9.107309 31 C 4.529840 6.853086 6.613911 11.494986 7.765715 32 H 6.749671 7.918388 6.999999 8.722392 7.049410 33 H 5.728199 7.641477 7.203510 11.203951 8.037008 34 H 2.513207 4.260322 3.235670 7.105989 3.817573 35 H 2.123491 4.279268 4.344694 9.821327 5.712847 36 H 3.505933 1.079791 2.212340 6.627933 2.942552 37 H 4.850004 2.754221 2.735135 4.593114 2.164023 38 H 6.886505 5.087802 4.658397 2.677274 3.413815 39 H 6.188491 5.896156 4.641158 2.680496 3.412946 40 H 3.777225 4.040873 2.689350 4.604575 2.152871 41 H 4.935779 7.197731 6.344017 9.831484 6.973261 42 H 7.667071 10.083708 9.667035 13.976805 10.656368 43 H 6.514902 8.766141 8.664240 13.630061 9.868488 44 H 3.386129 5.125945 4.983128 9.831948 6.087484 45 H 2.561269 3.911844 3.503548 8.069409 4.428011 46 H 2.772744 4.832759 4.218103 8.603214 5.111682 47 H 2.706717 4.529231 4.431462 9.473867 5.616168 48 H 3.444923 5.739822 5.429834 10.268154 6.549945 21 22 23 24 25 21 C 0.000000 22 C 1.387839 0.000000 23 C 2.418455 1.405420 0.000000 24 C 2.791954 2.428359 1.404350 0.000000 25 C 2.418029 2.793533 2.419362 1.388906 0.000000 26 C 8.054548 9.094242 9.049822 7.936082 6.726266 27 C 8.747994 9.655006 9.412306 8.187128 7.103324 28 C 10.134426 11.043495 10.780667 9.537105 8.476145 29 C 10.877682 11.886668 11.752588 10.565633 9.423260 30 C 10.336597 11.444927 11.473383 10.380624 9.149940 31 C 8.972826 10.103875 10.189937 9.145916 7.883869 32 H 7.838200 8.256674 7.943863 7.154893 6.676397 33 H 9.072295 10.016677 10.044601 9.116751 8.074061 34 H 5.149017 6.027744 5.858723 4.727338 3.548657 35 H 6.822657 8.091812 8.418762 7.551027 6.174167 36 H 2.939834 4.265049 5.291751 5.297861 4.297624 37 H 1.084981 2.135857 3.396042 3.876646 3.406047 38 H 2.150636 1.084559 2.158681 3.409933 3.878050 39 H 3.876512 3.410230 2.157868 1.084571 2.150703 40 H 3.398964 3.877034 3.402040 2.146249 1.083519 41 H 8.323559 9.115627 8.740000 7.462055 6.480377 42 H 11.956660 12.954989 12.793543 11.587501 10.466678 43 H 11.049355 12.210258 12.324068 11.279298 10.015933 44 H 7.056111 8.206844 8.514392 7.730074 6.499091 45 H 5.379332 6.471726 6.760697 6.028847 4.841490 46 H 6.473658 7.459043 7.335776 6.169764 4.939562 47 H 6.822588 7.977374 8.128530 7.151895 5.838762 48 H 7.862303 8.963172 8.960265 7.837748 6.555477 26 27 28 29 30 26 C 0.000000 27 C 1.397999 0.000000 28 C 2.413111 1.389584 0.000000 29 C 2.832455 2.435898 1.389669 0.000000 30 C 2.450533 2.795528 2.389645 1.394593 0.000000 31 C 1.398304 2.385156 2.727731 2.398761 1.387517 32 H 5.612904 5.558450 6.378338 7.168449 7.211366 33 H 3.043743 3.475416 3.857983 3.892130 3.500000 34 H 3.210518 3.628363 5.017527 5.901078 5.656606 35 H 2.760832 4.045484 5.002354 5.054955 4.096557 36 H 7.316392 8.353720 9.641675 10.052915 9.215665 37 H 8.358820 9.191133 10.561342 11.189451 10.524731 38 H 10.072790 10.677894 12.066861 12.879438 12.391848 39 H 8.156491 8.223459 9.523201 10.646294 10.602784 40 H 5.906066 6.168834 7.522571 8.520746 8.339151 41 H 2.150445 1.081449 2.148978 3.409429 3.876809 42 H 3.915776 3.409221 2.147431 1.083646 2.170202 43 H 3.415506 3.878814 3.388971 2.170863 1.083973 44 H 2.733830 3.973982 4.903419 4.955213 4.024954 45 H 3.466027 4.491038 5.710642 6.128888 5.424330 46 H 3.342675 3.694684 4.799709 5.512190 5.283295 47 H 4.029736 4.760233 5.691019 6.022533 5.463322 48 H 2.684040 3.213245 3.975088 4.304581 3.919866 31 32 33 34 35 31 C 0.000000 32 H 6.484218 0.000000 33 H 3.046378 4.167448 0.000000 34 H 4.450347 4.857094 4.845886 0.000000 35 H 2.821576 7.141343 4.804213 3.538862 0.000000 36 H 7.849229 8.722117 8.573788 5.297053 5.226376 37 H 9.141195 8.329392 9.278076 5.688791 6.841102 38 H 11.037002 9.024092 10.869165 7.053533 8.964138 39 H 9.442452 7.171750 9.364618 4.998039 8.084865 40 H 7.128890 6.297332 7.466193 2.752009 5.625856 41 H 3.373404 5.183719 4.021284 3.191382 4.534328 42 H 3.394547 7.941560 4.654560 6.953852 6.063687 43 H 2.135922 8.012831 4.050235 6.574102 4.562592 44 H 2.792266 5.177654 2.741308 3.623930 2.604953 45 H 4.101994 4.599913 3.821274 2.525610 3.063674 46 H 4.281810 7.317278 6.163538 2.697841 3.063310 47 H 4.465200 8.551973 6.812278 3.958055 2.528284 48 H 3.114432 7.831689 5.679296 3.790926 2.480798 36 37 38 39 40 36 H 0.000000 37 H 2.319654 0.000000 38 H 4.727687 2.462075 0.000000 39 H 6.312152 4.961153 4.304303 0.000000 40 H 4.766888 4.301746 4.961561 2.477351 0.000000 41 H 8.273414 8.877846 10.160581 7.394398 5.499956 42 H 11.117497 12.273012 13.952154 11.628180 9.545256 43 H 9.708753 11.152577 13.124665 11.555622 9.248919 44 H 6.016691 7.077130 9.017152 8.239389 6.054646 45 H 4.817317 5.496823 7.296765 6.593223 4.523361 46 H 5.846407 6.912847 8.486296 6.391589 4.055500 47 H 5.425289 7.014309 8.910458 7.564786 5.173933 48 H 6.740323 8.146922 9.955330 8.097976 5.712310 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462727 5.952157 4.499233 0.000000 45 H 4.571866 7.184492 6.067986 1.775089 0.000000 46 H 3.532841 6.474915 6.117559 4.771864 4.395185 47 H 4.927646 6.944485 6.044598 4.952334 4.849843 48 H 3.563856 5.207952 4.621970 4.450336 4.753542 46 47 48 46 H 0.000000 47 H 1.778625 0.000000 48 H 1.773143 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319368 0.0727000 0.0650433 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9666463916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9080147260 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000519 -0.000242 0.000369 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157212 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000427 -0.000009800 0.000010504 2 9 -0.000000851 -0.000000469 0.000001872 3 9 -0.000002175 0.000001071 0.000002425 4 8 -0.000003991 -0.000002564 0.000018339 5 7 -0.000007424 0.000006317 -0.000007141 6 7 0.000004827 -0.000008930 -0.000005830 7 7 -0.000003443 -0.000001431 -0.000000183 8 7 0.000000961 -0.000011240 -0.000004581 9 7 -0.015867903 0.009273326 -0.014472476 10 6 0.000000468 -0.000000144 0.000001214 11 6 -0.000003263 0.000009373 0.000003990 12 6 0.000001243 0.000002813 -0.000002289 13 6 0.000005671 -0.000005266 0.000002380 14 6 -0.000007064 0.000003487 -0.000008037 15 6 -0.000002422 -0.000001668 -0.000000274 16 6 0.000009490 0.000000925 0.000001524 17 6 -0.000012314 0.000011037 0.000004611 18 6 0.000021277 -0.000008199 0.000002633 19 6 0.015522606 -0.009071821 0.014159414 20 6 -0.000044170 0.000025391 -0.000040577 21 6 0.000030133 -0.000036157 0.000072564 22 6 -0.000235910 0.000097860 0.000091308 23 6 0.000446540 -0.000261492 0.000410350 24 6 0.000043317 0.000017045 -0.000268691 25 6 0.000075689 -0.000023512 0.000025582 26 6 0.000012286 0.000001901 0.000000550 27 6 -0.000000610 -0.000003248 -0.000000398 28 6 0.000003522 -0.000000279 -0.000001555 29 6 -0.000000052 0.000000616 0.000000424 30 6 0.000000058 -0.000001090 -0.000000595 31 6 0.000001190 -0.000000389 -0.000000867 32 1 -0.000000738 0.000000649 0.000000638 33 1 -0.000000777 0.000001308 0.000000868 34 1 -0.000000201 -0.000002092 -0.000008402 35 1 0.000004068 0.000005259 -0.000001994 36 1 -0.000001434 0.000002874 0.000001928 37 1 0.000004354 -0.000006186 0.000006050 38 1 0.000004029 -0.000000766 -0.000010453 39 1 -0.000008640 0.000003338 0.000006605 40 1 0.000006491 -0.000003929 0.000003301 41 1 0.000000993 0.000000999 -0.000000114 42 1 0.000000230 -0.000000295 0.000000039 43 1 0.000000342 -0.000000106 -0.000000097 44 1 -0.000009247 -0.000010613 0.000001093 45 1 0.000011744 0.000006704 0.000004351 46 1 0.000003233 0.000002795 -0.000004108 47 1 0.000003182 -0.000003784 0.000002783 48 1 -0.000004889 0.000000383 0.000001324 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867903 RMS 0.002727919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393031 RMS 0.001451263 Search for a local minimum. Step number 247 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311986 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00001 0.00000 0.00002 0.00002 3.31652 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58097 0.00000 0.00000 0.00000 0.00000 2.58097 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55920 0.00000 0.00000 0.00000 0.00000 2.55921 R9 2.73527 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57880 0.00000 0.00000 0.00000 0.00000 2.57880 R12 2.49801 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94978 0.00000 0.00000 0.00000 0.00000 2.94978 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59524 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78244 -0.00003 0.00000 -0.00007 -0.00007 2.78237 R32 2.70782 -0.00051 0.00000 -0.00109 -0.00109 2.70674 R33 2.65624 0.00007 0.00000 0.00015 0.00015 2.65638 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62451 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64183 0.00000 0.00000 0.00000 0.00000 2.64184 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86815 0.00000 0.00000 0.00001 0.00001 1.86815 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A5 2.26489 0.00000 0.00000 0.00000 0.00000 2.26489 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96726 -0.00001 0.00000 -0.00001 -0.00001 1.96725 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01420 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14791 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95479 0.00000 0.00000 0.00000 0.00000 1.95479 A16 1.90926 0.00000 0.00000 0.00000 0.00000 1.90926 A17 1.85683 -0.00000 0.00000 -0.00000 -0.00000 1.85683 A18 1.92412 -0.00000 0.00000 -0.00000 -0.00000 1.92412 A19 1.91593 0.00000 0.00000 0.00000 0.00000 1.91593 A20 1.90116 0.00000 0.00000 0.00000 0.00000 1.90116 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92501 0.00000 0.00000 0.00000 0.00000 1.92502 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91649 -0.00000 0.00000 -0.00000 -0.00000 1.91649 A25 1.90701 0.00000 0.00000 0.00000 0.00000 1.90701 A26 1.92868 -0.00000 0.00000 -0.00001 -0.00001 1.92867 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92622 0.00000 0.00000 0.00001 0.00001 1.92623 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91502 -0.00000 0.00000 -0.00001 -0.00001 1.91501 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16306 A42 1.93161 -0.00001 0.00000 -0.00002 -0.00002 1.93160 A43 2.11017 0.00000 0.00000 0.00001 0.00001 2.11018 A44 2.24109 0.00000 0.00000 0.00001 0.00001 2.24111 A45 1.98850 0.00001 0.00000 0.00002 0.00002 1.98852 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21067 -0.00001 0.00000 -0.00001 -0.00001 2.21066 A48 2.11823 -0.00002 0.00000 -0.00004 -0.00004 2.11819 A49 2.09344 -0.00002 0.00000 -0.00005 -0.00005 2.09339 A50 2.07152 0.00004 0.00000 0.00009 0.00009 2.07161 A51 2.11032 0.00001 0.00000 0.00003 0.00003 2.11035 A52 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A53 2.07640 -0.00002 0.00000 -0.00003 -0.00003 2.07637 A54 2.09354 -0.00004 0.00000 -0.00009 -0.00009 2.09346 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09969 -0.00000 0.00000 -0.00001 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0.00000 -0.00000 -0.00000 2.12499 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07922 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14453 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D2 3.13274 -0.00000 0.00000 -0.00000 -0.00000 3.13273 D3 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D4 -3.10970 -0.00000 0.00000 -0.00000 -0.00000 -3.10971 D5 1.16507 0.00000 0.00000 0.00001 0.00001 1.16508 D6 -0.95048 0.00000 0.00000 0.00000 0.00000 -0.95048 D7 -3.04918 0.00000 0.00000 0.00001 0.00001 -3.04917 D8 0.01100 0.00000 0.00000 0.00000 0.00000 0.01100 D9 3.06137 -0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01337 -0.00000 0.00000 -0.00000 -0.00000 -0.01337 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-1.04641 D48 -0.03472 0.00000 0.00000 0.00000 0.00000 -0.03472 D49 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D50 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 D51 -1.06394 0.00000 0.00000 0.00000 0.00000 -1.06394 D52 -2.13108 0.00000 0.00000 0.00000 0.00000 -2.13108 D53 1.04662 -0.00000 0.00000 -0.00000 -0.00000 1.04662 D54 0.99808 -0.00000 0.00000 -0.00000 -0.00000 0.99807 D55 3.09701 -0.00000 0.00000 -0.00000 -0.00000 3.09701 D56 -1.08929 -0.00000 0.00000 -0.00000 -0.00000 -1.08929 D57 -1.13604 -0.00001 0.00000 -0.00001 -0.00001 -1.13605 D58 0.96290 -0.00001 0.00000 -0.00001 -0.00001 0.96288 D59 3.05978 -0.00001 0.00000 -0.00001 -0.00001 3.05977 D60 3.07475 -0.00000 0.00000 -0.00001 -0.00001 3.07474 D61 -1.10950 -0.00000 0.00000 -0.00001 -0.00001 -1.10951 D62 0.98739 -0.00000 0.00000 -0.00001 -0.00001 0.98738 D63 2.35486 0.00000 0.00000 0.00001 0.00001 2.35487 D64 -0.79605 0.00000 0.00000 0.00000 0.00000 -0.79605 D65 -1.78719 0.00000 0.00000 0.00001 0.00001 -1.78719 D66 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-0.00000 -3.13898 D85 0.00650 -0.00000 0.00000 -0.00000 -0.00000 0.00650 D86 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D87 -3.11410 -0.00000 0.00000 -0.00000 -0.00000 -3.11410 D88 0.01744 -0.00000 0.00000 -0.00000 -0.00000 0.01744 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D91 0.00960 0.00000 0.00000 0.00000 0.00000 0.00960 D92 -3.12911 -0.00000 0.00000 -0.00000 -0.00000 -3.12911 D93 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D94 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D96 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D98 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D99 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13945 D100 0.00427 0.00000 0.00000 0.00000 0.00000 0.00427 D101 -3.10843 -0.00000 0.00000 -0.00000 -0.00000 -3.10843 D102 0.02080 -0.00000 0.00000 -0.00000 -0.00000 0.02080 D103 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02597 0.00000 0.00000 0.00000 0.00000 -0.02597 D106 3.10587 0.00000 0.00000 0.00000 0.00000 3.10587 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D111 0.01288 0.00000 0.00000 0.00000 0.00000 0.01288 D112 -3.12683 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D113 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D116 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D122 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032668 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.633655D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012250 7.923289 6.659733 2 9 0 -2.049567 10.792931 2.835783 3 9 0 2.376156 9.526799 -0.064829 4 8 0 1.081007 8.396522 4.428343 5 7 0 1.117247 11.147724 5.105892 6 7 0 2.114293 10.853410 5.984121 7 7 0 2.783184 12.457759 4.518600 8 7 0 -0.511844 7.354825 6.482450 9 7 0 3.779439 4.328068 12.021324 10 6 0 3.082684 11.667189 5.589835 11 6 0 1.542623 12.097065 4.238792 12 6 0 -0.119616 10.396078 5.122310 13 6 0 -0.069286 9.166183 4.162413 14 6 0 -1.364775 8.292855 4.346587 15 6 0 -1.340309 7.064208 3.417452 16 6 0 -1.495689 7.844220 5.780007 17 6 0 -2.217852 7.247562 8.039980 18 6 0 -0.891106 7.016429 7.770884 19 6 0 3.001248 4.782867 11.311538 20 6 0 0.107788 6.452190 8.693766 21 6 0 -0.130415 6.384610 10.077484 22 6 0 0.811469 5.837199 10.937177 23 6 0 2.026582 5.348110 10.427152 24 6 0 2.279128 5.420656 9.047372 25 6 0 1.328586 5.966892 8.194763 26 6 0 0.044799 9.656978 2.719660 27 6 0 1.171930 9.350907 1.951353 28 6 0 1.279372 9.837350 0.654136 29 6 0 0.299443 10.633027 0.072913 30 6 0 -0.829923 10.946793 0.828538 31 6 0 -0.934219 10.457155 2.122594 32 1 0 4.037343 11.697016 6.096371 33 1 0 0.922115 12.480785 3.441432 34 1 0 0.968928 8.013208 5.318005 35 1 0 -2.228717 8.914186 4.098623 36 1 0 -2.764154 7.040261 8.948018 37 1 0 -1.051882 6.780821 10.491113 38 1 0 0.620270 5.792310 12.003792 39 1 0 3.217708 5.046793 8.652959 40 1 0 1.521980 6.017105 7.129829 41 1 0 1.961719 8.745476 2.374694 42 1 0 0.425375 10.993729 -0.941151 43 1 0 -1.628913 11.562995 0.432421 44 1 0 -0.946799 11.053633 4.850381 45 1 0 -0.260020 10.057187 6.148986 46 1 0 -0.443537 6.472838 3.611966 47 1 0 -2.221611 6.438927 3.583541 48 1 0 -1.329294 7.377890 2.370858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876905 0.000000 3 F 8.765039 5.440925 0.000000 4 O 4.685916 4.252001 4.810772 0.000000 5 N 5.464810 3.912542 5.563147 2.833637 0.000000 6 N 5.943359 5.220481 6.198246 3.086166 1.360885 7 N 7.663741 5.381357 5.455641 4.404452 2.199193 8 N 2.570333 5.242456 7.478294 2.800297 4.351428 9 N 9.370129 12.654878 13.231443 9.027027 10.070659 10 C 7.232544 5.889748 6.087337 4.006624 2.089734 11 C 6.635378 4.070998 5.081554 3.734037 1.354274 12 C 4.104350 3.018345 5.821593 2.433375 1.447436 13 C 4.054928 2.885787 4.896918 1.409352 2.494898 14 C 2.863809 3.000308 5.914201 2.449343 3.858401 15 C 3.747772 3.839891 5.657098 2.942743 5.056236 16 C 1.755029 4.203586 7.210019 2.961655 4.265560 17 C 1.729959 6.299336 9.591025 5.024590 5.911262 18 C 2.560528 6.321331 8.852986 4.119037 5.310674 19 C 8.225794 11.552923 12.341692 8.007759 9.086853 20 C 4.004505 7.603432 9.555716 4.787632 5.994988 21 C 4.727951 8.692449 10.909755 6.117853 6.997188 22 C 6.104844 9.918538 11.709207 6.999122 7.892975 23 C 6.798148 10.192642 11.298907 6.795045 7.923271 24 C 6.321603 9.283468 9.995100 5.623762 7.048726 25 C 5.002666 7.963745 9.054899 4.488911 6.035463 26 C 5.279716 2.385423 3.633945 2.362641 3.011075 27 C 6.458661 3.638639 2.355013 2.656049 3.630794 28 C 7.625540 4.093233 1.347697 4.044746 4.643436 29 C 7.854693 3.629996 2.357000 4.958081 5.124900 30 C 6.921486 2.353771 3.618485 4.807716 4.703998 31 C 5.596814 1.365791 4.075410 3.691047 3.685847 32 H 8.015932 6.964142 6.740160 4.734501 3.132049 33 H 6.826967 3.470815 4.809795 4.204812 2.141392 34 H 4.202155 4.795790 5.765947 0.975187 3.145184 35 H 2.855712 2.270802 6.238148 3.366150 4.147139 36 H 2.465266 7.207814 10.669446 6.087050 6.833627 37 H 4.452835 8.700372 11.433274 6.626982 7.264679 38 H 6.804060 10.778990 12.754652 8.023816 8.746912 39 H 7.145597 9.726347 9.837606 5.799445 7.363082 40 H 4.941029 7.348693 8.050507 3.626860 5.530225 41 H 6.616489 4.527151 2.594898 2.261614 3.734083 42 H 8.889224 4.520054 2.593332 6.000567 6.088443 43 H 7.344419 2.558534 4.520391 5.773872 5.436467 44 H 4.164001 2.311421 6.126381 3.369028 2.081927 45 H 3.519823 3.836810 6.770689 2.741674 2.043081 46 H 4.241578 4.673864 5.549430 2.586748 5.149993 47 H 3.505909 4.421096 6.632120 3.931050 5.969782 48 H 4.639424 3.521002 4.927550 3.328724 5.260953 6 7 8 9 10 6 N 0.000000 7 N 2.273565 0.000000 8 N 4.402842 6.383874 0.000000 9 N 9.044370 11.107442 7.632528 0.000000 10 C 1.324945 1.364641 5.684529 9.783262 0.000000 11 C 2.218030 1.321886 5.634152 11.221785 2.093298 12 C 2.437667 3.611266 3.354555 9.980970 3.476928 13 C 3.306565 4.370117 2.976483 9.999127 4.269365 14 C 4.619727 5.880610 2.483809 10.054057 5.719413 15 C 5.734119 6.877944 3.188264 10.379060 6.743111 16 C 4.704132 6.417526 1.304180 8.896311 5.967643 17 C 5.999681 8.034714 2.312546 7.768014 7.323387 18 C 5.191086 7.327061 1.385068 6.863492 6.494425 19 C 8.125242 10.251610 6.502067 1.147266 8.952006 20 C 5.544274 7.788235 2.467511 5.391248 6.758743 21 C 6.462547 8.733463 3.743137 4.826473 7.639937 22 C 7.168856 9.429613 4.888654 3.501671 8.230508 23 C 7.075065 9.275265 5.102077 2.579608 8.027811 24 C 6.239030 8.383595 4.255509 3.505578 7.184667 25 C 5.420548 7.600091 2.871508 4.830631 6.508141 26 C 4.046104 4.310372 4.446161 11.351906 4.637628 27 C 4.405540 4.340441 5.229750 11.551291 4.717488 28 C 5.489828 4.905311 6.583361 12.876936 5.564294 29 C 6.187458 5.409506 7.244789 13.950893 6.265170 30 C 5.937774 5.380903 6.705977 13.796094 6.204628 31 C 4.935771 4.854106 5.367607 12.560619 5.442559 32 H 2.102949 2.154299 6.300697 9.459016 1.081130 33 H 3.245752 2.150442 6.130212 12.175617 3.153670 34 H 3.134058 4.866683 1.995516 8.149461 4.230063 35 H 5.116389 6.152434 3.325943 10.949869 6.165527 36 H 6.864695 8.929837 3.354232 7.721387 8.177492 37 H 6.850082 9.088798 4.085400 5.630205 8.061870 38 H 8.005204 10.253512 5.848790 3.482049 9.039720 39 H 6.485139 8.497303 4.893636 3.489697 7.295931 40 H 5.005331 7.063369 2.518935 5.645856 6.060597 41 H 4.182658 4.364881 4.992604 10.764529 4.486658 42 H 7.129623 6.124665 8.320448 14.956822 7.082980 43 H 6.733236 6.079807 7.453817 14.693437 6.986338 44 H 3.270434 3.999302 4.066204 10.908390 4.142460 45 H 2.509684 4.204996 2.734479 9.144637 3.752123 46 H 5.599913 6.859518 3.003706 9.651469 6.582361 47 H 6.637056 7.883441 3.487958 10.567143 7.713331 48 H 6.082203 6.879705 4.192129 11.337198 6.944454 11 12 13 14 15 11 C 0.000000 12 C 2.537125 0.000000 13 C 3.345766 1.560954 0.000000 14 C 4.789217 2.564316 1.573186 0.000000 15 C 5.857948 3.936749 2.566860 1.540605 0.000000 16 C 5.449163 2.972898 2.529590 1.507682 2.492835 17 C 7.218579 4.777922 4.830422 3.932115 4.708658 18 C 6.649179 4.362587 4.279941 3.685029 4.376806 19 C 10.278561 8.919331 8.930377 8.938273 9.293558 20 C 7.332814 5.325529 5.284911 4.945145 5.505546 21 C 8.337957 6.375401 6.536739 6.165081 6.803067 22 C 9.197221 7.447347 7.599691 7.362212 7.917194 23 C 9.169428 7.630826 7.630027 7.559504 7.963469 24 C 8.260709 6.776054 6.588387 6.604917 6.891849 25 C 7.298941 5.581662 5.333795 5.241446 5.581201 26 C 3.241182 2.519133 1.528211 2.548455 3.021241 27 C 3.593212 3.579867 2.542346 3.645750 3.699971 28 C 4.245629 4.715287 3.818030 4.796997 4.710517 29 C 4.587314 5.072295 4.360230 5.148817 5.158605 30 C 4.310676 4.386833 3.855368 4.439158 4.694405 31 C 3.647238 3.108956 2.564289 3.133005 3.654266 32 H 3.135963 4.463356 5.197087 6.620645 7.586743 33 H 1.080766 2.873423 3.534017 4.856741 5.870132 34 H 4.262830 2.627032 1.934589 2.543231 3.137719 35 H 4.936940 2.773490 2.175021 1.092673 2.162333 36 H 8.142261 5.735079 5.889302 4.969952 5.710960 37 H 8.607289 6.539361 6.834317 6.335562 7.085208 38 H 10.044695 8.312455 8.564213 8.296139 8.898698 39 H 8.485112 7.226207 6.923779 7.076787 7.228832 40 H 6.732343 5.089241 4.610248 4.610730 4.803214 41 H 3.857933 3.821759 2.738232 3.893430 3.849338 42 H 5.412707 6.117170 5.443434 6.201574 6.128311 43 H 4.983205 5.063075 4.699997 5.107276 5.406735 44 H 2.767673 1.091125 2.192212 2.837324 4.257188 45 H 3.325578 1.090240 2.185576 2.753542 4.193594 46 H 5.997472 4.216383 2.774377 2.168135 1.091675 47 H 6.827396 4.737640 3.522147 2.180242 1.093277 48 H 5.831612 4.259492 2.827593 2.177596 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446425 0.000000 18 C 2.239274 1.373349 0.000000 19 C 7.758361 6.634517 5.716245 0.000000 20 C 3.605396 2.543355 1.472368 4.243993 0.000000 21 C 4.739488 3.041956 2.509632 3.727705 1.405697 22 C 5.995625 4.422630 3.783485 2.459043 2.430282 23 C 6.342943 5.227019 4.283918 1.432345 2.811653 24 C 5.549647 4.957342 3.771776 2.460626 2.429777 25 C 4.163165 3.773764 2.491633 3.730147 1.405299 26 C 3.876199 6.263440 5.776095 10.311058 6.779718 27 C 4.903559 7.279153 6.600973 10.574803 7.415868 28 C 6.160202 8.572530 7.957178 11.920272 8.801567 29 C 6.600824 9.015116 8.588128 12.954954 9.583071 30 C 5.881008 8.222868 7.977949 12.750104 9.107281 31 C 4.529829 6.853077 6.613897 11.494440 7.765683 32 H 6.749709 7.918505 7.000108 8.722209 7.049544 33 H 5.728215 7.641509 7.203549 11.203540 8.037046 34 H 2.513233 4.260391 3.235724 7.105481 3.817604 35 H 2.123490 4.279259 4.344674 9.820717 5.712795 36 H 3.505944 1.079793 2.212356 6.627361 2.942537 37 H 4.849979 2.754157 2.735143 4.592688 2.164091 38 H 6.886444 5.087681 4.658351 2.677172 3.413847 39 H 6.188341 5.896137 4.641107 2.680402 3.412976 40 H 3.777128 4.040884 2.689347 4.604158 2.152937 41 H 4.935798 7.197780 6.344059 9.831077 6.973299 42 H 7.667063 10.083706 9.667036 13.976348 10.656363 43 H 6.514883 8.766114 8.664217 13.629516 9.868448 44 H 3.386121 5.125943 4.983117 9.831384 6.087449 45 H 2.561298 3.911899 3.503574 8.068845 4.428001 46 H 2.772745 4.832773 4.218104 8.602671 5.111661 47 H 2.706709 4.529211 4.431432 9.473264 5.616109 48 H 3.444916 5.739814 5.429819 10.267594 6.549908 21 22 23 24 25 21 C 0.000000 22 C 1.387760 0.000000 23 C 2.418520 1.405643 0.000000 24 C 2.792174 2.428763 1.404577 0.000000 25 C 2.418225 2.793754 2.419432 1.388828 0.000000 26 C 8.054605 9.094288 9.049820 7.935905 6.726188 27 C 8.748087 9.655108 9.412332 8.186956 7.103258 28 C 10.134516 11.043599 10.780698 9.536934 8.476080 29 C 10.877742 11.886731 11.752601 10.565457 9.423185 30 C 10.336625 11.444942 11.473372 10.380444 9.149855 31 C 8.972848 10.103875 10.189916 9.145735 7.883780 32 H 7.838439 8.256944 7.944019 7.154889 6.676447 33 H 9.072396 10.016770 10.044660 9.116659 8.074044 34 H 5.149129 6.027844 5.858734 4.727169 3.548591 35 H 6.822640 8.091749 8.418715 7.550863 6.174085 36 H 2.939754 4.264879 5.291726 5.297894 4.297678 37 H 1.084976 2.135761 3.396130 3.876863 3.406220 38 H 2.150583 1.084546 2.158894 3.410331 3.878259 39 H 3.876720 3.410627 2.158086 1.084559 2.150653 40 H 3.399138 3.877253 3.402135 2.146158 1.083516 41 H 8.323683 9.115770 8.740045 7.461891 6.480324 42 H 11.956722 12.955058 12.793561 11.587326 10.466604 43 H 11.049362 12.210245 12.324045 11.279117 10.015843 44 H 7.056122 8.206812 8.514362 7.729926 6.499015 45 H 5.379379 6.471720 6.760670 6.028709 4.841424 46 H 6.473697 7.459074 7.335752 6.169572 4.939476 47 H 6.822562 7.977319 8.128471 7.151711 5.838672 48 H 7.862315 8.963169 8.960233 7.837557 6.555388 26 27 28 29 30 26 C 0.000000 27 C 1.397999 0.000000 28 C 2.413110 1.389584 0.000000 29 C 2.832453 2.435899 1.389670 0.000000 30 C 2.450531 2.795529 2.389646 1.394592 0.000000 31 C 1.398302 2.385157 2.727731 2.398759 1.387517 32 H 5.612873 5.558417 6.378298 7.168404 7.211323 33 H 3.043768 3.475469 3.858030 3.892153 3.499997 34 H 3.210513 3.628360 5.017524 5.901072 5.656598 35 H 2.760825 4.045478 5.002341 5.054933 4.096531 36 H 7.316411 8.353751 9.641696 10.052915 9.215650 37 H 8.358855 9.191201 10.561403 11.189480 10.524730 38 H 10.072831 10.677990 12.066958 12.879494 12.391854 39 H 8.156298 8.223268 9.523012 10.646102 10.602589 40 H 5.905957 6.168742 7.522482 8.520645 8.339037 41 H 2.150447 1.081449 2.148978 3.409429 3.876811 42 H 3.915773 3.409221 2.147432 1.083646 2.170202 43 H 3.415504 3.878815 3.388972 2.170863 1.083973 44 H 2.733840 3.973997 4.903433 4.955223 4.024959 45 H 3.466029 4.491040 5.710642 6.128887 5.424330 46 H 3.342669 3.694679 4.799700 5.512177 5.283280 47 H 4.029734 4.760229 5.691009 6.022516 5.463304 48 H 2.684034 3.213239 3.975075 4.304562 3.919847 31 32 33 34 35 31 C 0.000000 32 H 6.484180 0.000000 33 H 3.046373 4.167450 0.000000 34 H 4.450337 4.857105 4.845923 0.000000 35 H 2.821555 7.141334 4.804194 3.538869 0.000000 36 H 7.849219 8.722249 8.573820 5.297124 5.226368 37 H 9.141192 8.329643 9.278160 5.688892 6.841061 38 H 11.036997 9.024388 10.869261 7.053630 8.964069 39 H 9.442256 7.171710 9.364508 4.997854 8.084693 40 H 7.128770 6.297340 7.466142 2.751908 5.625746 41 H 3.373405 5.183694 4.021348 3.191384 4.534331 42 H 3.394545 7.941513 4.654580 6.953847 6.063664 43 H 2.135922 8.012786 4.050213 6.574092 4.562563 44 H 2.792269 5.177654 2.741303 3.623930 2.604936 45 H 4.101994 4.599906 3.821272 2.525608 3.063692 46 H 4.281797 7.317281 6.163564 2.697844 3.063313 47 H 4.465188 8.551978 6.812287 3.958063 2.528293 48 H 3.114418 7.831672 5.679306 3.790927 2.480794 36 37 38 39 40 36 H 0.000000 37 H 2.319553 0.000000 38 H 4.727522 2.462000 0.000000 39 H 6.312182 4.961357 4.304714 0.000000 40 H 4.766928 4.301890 4.961767 2.477282 0.000000 41 H 8.273465 8.877946 10.160719 7.394213 5.499881 42 H 11.117494 12.273041 13.952214 11.627989 9.545158 43 H 9.708722 11.152552 13.124642 11.555426 9.248799 44 H 6.016690 7.077133 9.017123 8.239226 6.054532 45 H 4.817376 5.496880 7.296769 6.593066 4.523256 46 H 5.846424 6.912857 8.486315 6.391395 4.055404 47 H 5.425271 7.014250 8.910389 7.564604 5.173834 48 H 6.740315 8.146900 9.955314 8.097779 5.712206 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960189 2.535914 0.000000 44 H 4.462745 5.952167 4.499233 0.000000 45 H 4.571870 7.184491 6.067984 1.775089 0.000000 46 H 3.532844 6.474901 6.117542 4.771858 4.395192 47 H 4.927650 6.944465 6.044577 4.952326 4.849861 48 H 3.563857 5.207933 4.621949 4.450329 4.753549 46 47 48 46 H 0.000000 47 H 1.778625 0.000000 48 H 1.773142 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320783 0.0727521 0.0650940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8378999463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7792540726 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000550 0.000233 -0.000354 Rot= 1.000000 -0.000001 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120215 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002010 0.000005750 -0.000021994 2 9 0.000001927 0.000001457 -0.000003240 3 9 0.000005339 -0.000000630 -0.000003331 4 8 0.000000647 0.000006833 0.000005079 5 7 -0.000000676 0.000008874 -0.000006586 6 7 0.000003402 -0.000004329 -0.000010360 7 7 0.000004830 0.000002760 0.000000164 8 7 -0.000007045 -0.000000291 0.000000813 9 7 0.027137713 -0.015856126 0.024749089 10 6 -0.000002103 0.000000579 -0.000001158 11 6 -0.000006640 0.000003473 0.000008381 12 6 -0.000005055 -0.000001424 -0.000000275 13 6 0.000001011 -0.000014194 0.000004678 14 6 -0.000006034 -0.000000475 -0.000005039 15 6 -0.000000739 0.000004002 -0.000002988 16 6 -0.000022011 0.000009898 -0.000000050 17 6 0.000026315 -0.000000862 -0.000002894 18 6 -0.000037251 0.000006338 -0.000007221 19 6 -0.026548088 0.015514052 -0.024211901 20 6 0.000076326 -0.000039028 0.000069976 21 6 -0.000062272 0.000037952 -0.000128183 22 6 0.000403313 -0.000164499 -0.000155693 23 6 -0.000764135 0.000446482 -0.000701316 24 6 -0.000074396 -0.000029384 0.000460049 25 6 -0.000117524 0.000067935 -0.000039806 26 6 0.000015271 0.000002338 0.000003604 27 6 -0.000002017 -0.000001220 -0.000001730 28 6 -0.000004696 0.000001730 0.000003330 29 6 0.000001612 0.000000027 -0.000000251 30 6 -0.000000865 -0.000000680 -0.000000205 31 6 -0.000001314 -0.000000139 0.000000966 32 1 -0.000000413 0.000000711 0.000000586 33 1 -0.000000895 0.000000649 0.000001091 34 1 -0.000008420 -0.000011668 0.000006755 35 1 0.000004669 0.000003752 -0.000002260 36 1 0.000002885 0.000001710 -0.000002092 37 1 -0.000010801 0.000003920 -0.000010679 38 1 -0.000008432 0.000000503 0.000017763 39 1 0.000015239 -0.000004147 -0.000010535 40 1 -0.000011438 0.000004230 -0.000005409 41 1 0.000000108 0.000000619 0.000001431 42 1 0.000000275 -0.000000201 -0.000000351 43 1 0.000000147 -0.000000042 -0.000000269 44 1 -0.000008444 -0.000010147 0.000001565 45 1 0.000010543 0.000003944 0.000002056 46 1 0.000003179 0.000002533 -0.000003101 47 1 0.000003548 -0.000002277 0.000004553 48 1 -0.000004587 -0.000001287 -0.000003013 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137713 RMS 0.004665074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004944 RMS 0.002481833 Search for a local minimum. Step number 248 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312009 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 -0.00002 0.00000 -0.00002 -0.00002 3.31650 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26918 R3 2.58097 -0.00000 0.00000 -0.00000 -0.00000 2.58097 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55921 -0.00000 0.00000 -0.00000 -0.00000 2.55920 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73527 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49801 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94977 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59524 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78237 0.00005 0.00000 0.00007 0.00007 2.78244 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65638 -0.00012 0.00000 -0.00014 -0.00014 2.65624 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62451 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.64184 -0.00000 0.00000 -0.00000 -0.00000 2.64183 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86815 -0.00001 0.00000 -0.00001 -0.00001 1.86815 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10184 0.00000 0.00000 0.00001 0.00001 2.10185 A5 2.26489 -0.00000 0.00000 -0.00000 -0.00000 2.26489 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96725 0.00001 0.00000 0.00002 0.00002 1.96726 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95479 0.00000 0.00000 0.00000 0.00000 1.95480 A16 1.90926 -0.00000 0.00000 -0.00000 -0.00000 1.90926 A17 1.85683 0.00000 0.00000 0.00000 0.00000 1.85683 A18 1.92412 0.00000 0.00000 0.00000 0.00000 1.92412 A19 1.91593 -0.00000 0.00000 -0.00000 -0.00000 1.91593 A20 1.90116 0.00000 0.00000 0.00000 0.00000 1.90116 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91649 -0.00000 0.00000 -0.00000 -0.00000 1.91649 A25 1.90701 -0.00000 0.00000 -0.00000 -0.00000 1.90701 A26 1.92867 0.00000 0.00000 0.00000 0.00000 1.92867 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92623 -0.00001 0.00000 -0.00001 -0.00001 1.92622 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91501 0.00000 0.00000 0.00001 0.00001 1.91502 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16306 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93160 0.00001 0.00000 0.00002 0.00002 1.93161 A43 2.11018 -0.00001 0.00000 -0.00001 -0.00001 2.11017 A44 2.24111 -0.00001 0.00000 -0.00001 -0.00001 2.24110 A45 1.98852 -0.00002 0.00000 -0.00002 -0.00002 1.98850 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21066 0.00001 0.00000 0.00001 0.00001 2.21067 A48 2.11819 0.00003 0.00000 0.00004 0.00004 2.11823 A49 2.09339 0.00004 0.00000 0.00005 0.00005 2.09344 A50 2.07161 -0.00007 0.00000 -0.00009 -0.00009 2.07152 A51 2.11035 -0.00002 0.00000 -0.00003 -0.00003 2.11032 A52 2.09628 -0.00000 0.00000 -0.00000 -0.00000 2.09628 A53 2.07637 0.00003 0.00000 0.00003 0.00003 2.07640 A54 2.09346 0.00007 0.00000 0.00009 0.00009 2.09354 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09968 0.00001 0.00000 0.00001 0.00001 2.09969 A59 2.08736 -0.00002 0.00000 -0.00002 -0.00002 2.08734 A60 2.09477 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08868 -0.00003 0.00000 -0.00004 -0.00004 2.08864 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10877 -0.00002 0.00000 -0.00003 -0.00003 2.10874 A64 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08064 A65 2.09375 0.00002 0.00000 0.00003 0.00003 2.09378 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09294 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07922 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A82 2.05063 -0.00000 0.00000 -0.00000 -0.00000 2.05063 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13964 0.00000 0.00000 0.00001 0.00001 3.13965 A85 3.14454 -0.00001 0.00000 -0.00001 -0.00001 3.14453 D1 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D2 3.13273 -0.00000 0.00000 -0.00000 -0.00000 3.13273 D3 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D4 -3.10971 -0.00000 0.00000 -0.00000 -0.00000 -3.10971 D5 1.16508 0.00001 0.00000 0.00001 0.00001 1.16508 D6 -0.95048 0.00001 0.00000 0.00001 0.00001 -0.95047 D7 -3.04917 0.00000 0.00000 0.00001 0.00001 -3.04917 D8 0.01100 0.00000 0.00000 0.00000 0.00000 0.01100 D9 3.06137 -0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01337 -0.00000 0.00000 -0.00000 -0.00000 -0.01337 D11 3.12862 0.00000 0.00000 0.00000 0.00000 3.12862 D12 -3.05259 0.00000 0.00000 0.00000 0.00000 -3.05259 D13 0.08940 0.00000 0.00000 0.00000 0.00000 0.08940 D14 -1.58718 0.00001 0.00000 0.00001 0.00001 -1.58717 D15 2.55730 0.00001 0.00000 0.00001 0.00001 2.55731 D16 0.50628 0.00001 0.00000 0.00001 0.00001 0.50629 D17 1.44250 0.00001 0.00000 0.00001 0.00001 1.44251 D18 -0.69621 0.00001 0.00000 0.00001 0.00001 -0.69620 D19 -2.74723 0.00001 0.00000 0.00001 0.00001 -2.74722 D20 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D21 3.12869 -0.00000 0.00000 -0.00000 -0.00000 3.12869 D22 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D23 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D24 0.00917 0.00000 0.00000 0.00000 0.00000 0.00917 D25 -3.13285 -0.00000 0.00000 -0.00000 -0.00000 -3.13285 D26 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D27 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D28 0.01296 -0.00000 0.00000 -0.00000 -0.00000 0.01296 D29 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D30 0.90378 0.00001 0.00000 0.00002 0.00002 0.90380 D31 3.02444 0.00001 0.00000 0.00001 0.00001 3.02445 D32 -1.14079 0.00001 0.00000 0.00002 0.00002 -1.14078 D33 3.03401 0.00001 0.00000 0.00002 0.00002 3.03403 D34 -1.12851 0.00001 0.00000 0.00001 0.00001 -1.12850 D35 0.98944 0.00001 0.00000 0.00001 0.00001 0.98946 D36 -1.15478 0.00001 0.00000 0.00001 0.00001 -1.15476 D37 0.96588 0.00001 0.00000 0.00001 0.00001 0.96589 D38 3.08384 0.00001 0.00000 0.00001 0.00001 3.08385 D39 -1.01854 -0.00000 0.00000 -0.00000 -0.00000 -1.01855 D40 1.10905 -0.00000 0.00000 -0.00000 -0.00000 1.10905 D41 -3.10805 -0.00000 0.00000 -0.00000 -0.00000 -3.10805 D42 -3.13518 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D43 -1.00759 -0.00000 0.00000 -0.00000 -0.00000 -1.00759 D44 1.05849 -0.00000 0.00000 -0.00000 -0.00000 1.05849 D45 1.04309 -0.00000 0.00000 -0.00000 -0.00000 1.04309 D46 -3.11250 -0.00000 0.00000 -0.00000 -0.00000 -3.11250 D47 -1.04641 -0.00000 0.00000 -0.00000 -0.00000 -1.04641 D48 -0.03472 0.00000 0.00000 0.00000 0.00000 -0.03471 D49 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D50 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 D51 -1.06394 0.00000 0.00000 0.00000 0.00000 -1.06393 D52 -2.13108 0.00000 0.00000 0.00000 0.00000 -2.13107 D53 1.04662 0.00000 0.00000 0.00000 0.00000 1.04662 D54 0.99807 -0.00001 0.00000 -0.00001 -0.00001 0.99806 D55 3.09701 -0.00001 0.00000 -0.00001 -0.00001 3.09700 D56 -1.08929 -0.00001 0.00000 -0.00001 -0.00001 -1.08930 D57 -1.13605 0.00000 0.00000 0.00000 0.00000 -1.13605 D58 0.96288 -0.00000 0.00000 -0.00000 -0.00000 0.96288 D59 3.05977 -0.00000 0.00000 -0.00000 -0.00000 3.05977 D60 3.07474 -0.00000 0.00000 -0.00000 -0.00000 3.07474 D61 -1.10951 -0.00000 0.00000 -0.00001 -0.00001 -1.10951 D62 0.98738 -0.00000 0.00000 -0.00000 -0.00000 0.98737 D63 2.35487 0.00000 0.00000 0.00000 0.00000 2.35487 D64 -0.79605 0.00000 0.00000 0.00000 0.00000 -0.79605 D65 -1.78719 0.00000 0.00000 0.00000 0.00000 -1.78718 D66 1.34508 0.00000 0.00000 0.00000 0.00000 1.34508 D67 0.29358 0.00000 0.00000 0.00000 0.00000 0.29359 D68 -2.85734 0.00000 0.00000 0.00000 0.00000 -2.85733 D69 -0.01299 -0.00000 0.00000 -0.00000 -0.00000 -0.01299 D70 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D71 3.10191 0.00000 0.00000 0.00000 0.00000 3.10191 D72 -0.02836 0.00000 0.00000 0.00000 0.00000 -0.02836 D73 2.87859 0.00001 0.00000 0.00001 0.00001 2.87860 D74 -0.26357 0.00001 0.00000 0.00001 0.00001 -0.26356 D75 -0.27489 0.00001 0.00000 0.00001 0.00001 -0.27488 D76 2.86614 0.00001 0.00000 0.00001 0.00001 2.86615 D77 3.12888 0.00000 0.00000 0.00000 0.00000 3.12888 D78 -0.03394 0.00000 0.00000 0.00000 0.00000 -0.03394 D79 -0.01216 0.00000 0.00000 0.00000 0.00000 -0.01216 D80 3.10821 0.00000 0.00000 0.00000 0.00000 3.10821 D81 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13208 D82 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00316 D83 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D84 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D85 0.00650 0.00000 0.00000 0.00000 0.00000 0.00650 D86 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D87 -3.11410 0.00000 0.00000 0.00000 0.00000 -3.11410 D88 0.01744 -0.00000 0.00000 -0.00000 -0.00000 0.01744 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D91 0.00960 -0.00000 0.00000 -0.00000 -0.00000 0.00960 D92 -3.12911 -0.00000 0.00000 -0.00000 -0.00000 -3.12912 D93 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D94 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D96 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D97 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D99 3.13945 0.00000 0.00000 0.00000 0.00000 3.13946 D100 0.00427 0.00000 0.00000 0.00000 0.00000 0.00427 D101 -3.10843 -0.00000 0.00000 -0.00000 -0.00000 -3.10843 D102 0.02080 -0.00000 0.00000 -0.00000 -0.00000 0.02080 D103 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02597 0.00000 0.00000 0.00000 0.00000 -0.02597 D106 3.10587 0.00000 0.00000 0.00000 0.00000 3.10587 D107 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D108 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D109 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D110 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D111 0.01288 -0.00000 0.00000 -0.00000 -0.00000 0.01288 D112 -3.12683 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D116 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D122 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032642 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.382348D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012798 7.923741 6.659123 2 9 0 -2.049631 10.793327 2.835196 3 9 0 2.376263 9.526849 -0.065008 4 8 0 1.080635 8.396687 4.428050 5 7 0 1.117005 11.147906 5.105579 6 7 0 2.113979 10.853535 5.983867 7 7 0 2.783057 12.457850 4.518396 8 7 0 -0.512420 7.355125 6.482022 9 7 0 3.796713 4.317424 12.037931 10 6 0 3.082442 11.667260 5.589646 11 6 0 1.542492 12.097224 4.238509 12 6 0 -0.119906 10.396330 5.121909 13 6 0 -0.069580 9.166429 4.162020 14 6 0 -1.365141 8.293192 4.346091 15 6 0 -1.340685 7.064542 3.416962 16 6 0 -1.496193 7.844578 5.779505 17 6 0 -2.218515 7.247965 8.039430 18 6 0 -0.891773 7.016750 7.770437 19 6 0 3.000639 4.782747 11.311727 20 6 0 0.107053 6.452444 8.693408 21 6 0 -0.131180 6.384849 10.077042 22 6 0 0.810734 5.837338 10.936768 23 6 0 2.025670 5.348266 10.426922 24 6 0 2.278261 5.420798 9.047380 25 6 0 1.327816 5.967095 8.194577 26 6 0 0.044662 9.657214 2.719276 27 6 0 1.171839 9.351057 1.951069 28 6 0 1.279434 9.837485 0.653859 29 6 0 0.299617 10.633230 0.072543 30 6 0 -0.829794 10.947084 0.828066 31 6 0 -0.934243 10.457461 2.122115 32 1 0 4.037070 11.697031 6.096244 33 1 0 0.922056 12.480982 3.441111 34 1 0 0.968443 8.013377 5.317708 35 1 0 -2.229023 8.914579 4.098056 36 1 0 -2.764889 7.040702 8.947431 37 1 0 -1.052647 6.781093 10.490651 38 1 0 0.619480 5.792444 12.003386 39 1 0 3.216870 5.046878 8.653054 40 1 0 1.521331 6.017280 7.129661 41 1 0 1.961545 8.745570 2.374485 42 1 0 0.425666 10.993917 -0.941511 43 1 0 -1.628703 11.563342 0.431873 44 1 0 -0.947028 11.053934 4.849917 45 1 0 -0.260407 10.057449 6.148574 46 1 0 -0.443966 6.473114 3.611546 47 1 0 -2.222040 6.439321 3.582989 48 1 0 -1.329571 7.378217 2.370365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876949 0.000000 3 F 8.765037 5.440927 0.000000 4 O 4.685889 4.252015 4.810768 0.000000 5 N 5.464798 3.912537 5.563139 2.833650 0.000000 6 N 5.943358 5.220479 6.198208 3.086174 1.360883 7 N 7.663733 5.381326 5.455625 4.404481 2.199197 8 N 2.570327 5.242479 7.478267 2.800264 4.351415 9 N 9.397156 12.680985 13.252807 9.051395 10.094247 10 C 7.232542 5.889731 6.087295 4.006642 2.089735 11 C 6.635360 4.070968 5.081561 3.734061 1.354273 12 C 4.104333 3.018360 5.821595 2.433374 1.447440 13 C 4.054914 2.885803 4.896919 1.409351 2.494902 14 C 2.863806 3.000334 5.914204 2.449336 3.858402 15 C 3.747772 3.839908 5.657099 2.942737 5.056237 16 C 1.755018 4.203614 7.210012 2.961637 4.265555 17 C 1.729973 6.299378 9.590996 5.024542 5.911237 18 C 2.560547 6.321374 8.852957 4.119001 5.310660 19 C 8.226421 11.553522 12.342060 8.008245 9.087332 20 C 4.004560 7.603499 9.555685 4.787611 5.994988 21 C 4.728010 8.692494 10.909656 6.117769 6.997151 22 C 6.104975 9.918617 11.709075 6.999037 7.892952 23 C 6.798202 10.192697 11.298852 6.795030 7.923269 24 C 6.321693 9.283639 9.995243 5.623917 7.048836 25 C 5.002701 7.963832 9.054934 4.488958 6.035491 26 C 5.279715 2.385425 3.633950 2.362642 3.011067 27 C 6.458652 3.638639 2.355018 2.656045 3.630785 28 C 7.625541 4.093231 1.347701 4.044742 4.643425 29 C 7.854710 3.629993 2.357002 4.958080 5.124887 30 C 6.921513 2.353766 3.618488 4.807718 4.703985 31 C 5.596836 1.365789 4.075414 3.691051 3.685836 32 H 8.015934 6.964125 6.740104 4.734517 3.132050 33 H 6.826941 3.470768 4.809833 4.204837 2.141389 34 H 4.202108 4.795806 5.765950 0.975195 3.145209 35 H 2.855719 2.270835 6.238159 3.366146 4.147138 36 H 2.465273 7.207857 10.669415 6.086999 6.833598 37 H 4.452914 8.700459 11.433220 6.626927 7.264671 38 H 6.804191 10.779085 12.754536 8.023743 8.746899 39 H 7.145689 9.726519 9.837752 5.799602 7.363189 40 H 4.941086 7.348797 8.050542 3.626912 5.530254 41 H 6.616466 4.527151 2.594901 2.261604 3.734077 42 H 8.889244 4.520050 2.593333 6.000565 6.088428 43 H 7.344457 2.558528 4.520393 5.773876 5.436453 44 H 4.163982 2.311438 6.126397 3.369028 2.081929 45 H 3.519805 3.836836 6.770684 2.741665 2.043086 46 H 4.241574 4.673876 5.549417 2.586739 5.149994 47 H 3.505910 4.421119 6.632126 3.931040 5.969780 48 H 4.639428 3.521013 4.927562 3.328730 5.260959 6 7 8 9 10 6 N 0.000000 7 N 2.273565 0.000000 8 N 4.402840 6.383870 0.000000 9 N 9.066643 11.128227 7.659267 0.000000 10 C 1.324945 1.364640 5.684529 9.803604 0.000000 11 C 2.218026 1.321888 5.634139 11.244456 2.093296 12 C 2.437673 3.611272 3.354535 10.006216 3.476935 13 C 3.306567 4.370125 2.976464 10.024522 4.269369 14 C 4.619734 5.880614 2.483809 10.080470 5.719420 15 C 5.734124 6.877949 3.188269 10.404837 6.743117 16 C 4.704139 6.417527 1.304187 8.923203 5.967650 17 C 5.999665 8.034694 2.312523 7.794809 7.323370 18 C 5.191079 7.327054 1.385070 6.890556 6.494419 19 C 8.125682 10.252019 6.502674 1.173725 8.952397 20 C 5.544273 7.788236 2.467551 5.418277 6.758741 21 C 6.462505 8.733423 3.743120 4.852595 7.639892 22 C 7.168814 9.429567 4.888678 3.526864 8.230452 23 C 7.075063 9.275263 5.102119 2.606641 8.027807 24 C 6.239129 8.383712 4.255653 3.530796 7.184770 25 C 5.420570 7.600127 2.871575 4.856772 6.508168 26 C 4.046086 4.310360 4.446146 11.376668 4.637609 27 C 4.405511 4.340433 5.229723 11.574636 4.717461 28 C 5.489792 4.905287 6.583338 12.899801 5.564253 29 C 6.187423 5.409466 7.244777 13.974605 6.265123 30 C 5.937748 5.380859 6.705976 13.820927 6.204587 31 C 4.935754 4.854075 5.367608 12.585921 5.442531 32 H 2.102949 2.154298 6.300701 9.477342 1.081130 33 H 3.245747 2.150443 6.130193 12.198879 3.153667 34 H 3.134089 4.866730 1.995464 8.174385 4.230106 35 H 5.116395 6.152431 3.325946 10.976563 6.165529 36 H 6.864675 8.929813 3.354209 7.747390 8.177471 37 H 6.850066 9.088786 4.085396 5.655089 8.061851 38 H 8.005171 10.253476 5.848814 3.503097 9.039674 39 H 6.485228 8.497417 4.893770 3.510799 7.296026 40 H 5.005340 7.063399 2.519009 5.670801 6.060609 41 H 4.182629 4.364889 4.992565 10.786960 4.486640 42 H 7.129585 6.124621 8.320436 14.980168 7.082928 43 H 6.733212 6.079757 7.453823 14.718663 6.986295 44 H 3.270439 3.999302 4.066183 10.933947 4.142463 45 H 2.509700 4.205007 2.734456 9.170203 3.752137 46 H 5.599917 6.859527 3.003708 9.676483 6.582369 47 H 6.637060 7.883444 3.487964 10.593105 7.713336 48 H 6.082210 6.879711 4.192135 11.362617 6.944460 11 12 13 14 15 11 C 0.000000 12 C 2.537125 0.000000 13 C 3.345772 1.560954 0.000000 14 C 4.789214 2.564312 1.573183 0.000000 15 C 5.857947 3.936745 2.566856 1.540604 0.000000 16 C 5.449154 2.972884 2.529579 1.507682 2.492839 17 C 7.218552 4.777896 4.830397 3.932112 4.708657 18 C 6.649164 4.362573 4.279929 3.685041 4.376820 19 C 10.279017 8.919863 8.930914 8.938867 9.294138 20 C 7.332814 5.325538 5.284921 4.945187 5.505588 21 C 8.337918 6.375378 6.536701 6.165082 6.803055 22 C 9.197190 7.447353 7.599671 7.362246 7.917204 23 C 9.169425 7.630833 7.630035 7.559544 7.963510 24 C 8.260828 6.776168 6.588540 6.605085 6.892045 25 C 7.298976 5.581694 5.333851 5.241526 5.581299 26 C 3.241175 2.519132 1.528212 2.548457 3.021242 27 C 3.593216 3.579864 2.542344 3.645747 3.699969 28 C 4.245626 4.715287 3.818030 4.796999 4.710518 29 C 4.587297 5.072299 4.360233 5.148826 5.158610 30 C 4.310649 4.386840 3.855374 4.439171 4.694414 31 C 3.647213 3.108962 2.564297 3.133018 3.654275 32 H 3.135961 4.463362 5.197090 6.620653 7.586749 33 H 1.080766 2.873419 3.534022 4.856732 5.870128 34 H 4.262864 2.627034 1.934589 2.543217 3.137706 35 H 4.936931 2.773488 2.175020 1.092673 2.162330 36 H 8.142229 5.735050 5.889275 4.969945 5.710956 37 H 8.607281 6.539368 6.834311 6.335591 7.085223 38 H 10.044676 8.312471 8.564204 8.296181 8.898717 39 H 8.485230 7.226320 6.923933 7.076957 7.229035 40 H 6.732379 5.089283 4.610318 4.610831 4.803335 41 H 3.857949 3.821752 2.738224 3.893420 3.849330 42 H 5.412689 6.117175 5.443438 6.201584 6.128317 43 H 4.983170 5.063084 4.700005 5.107293 5.406747 44 H 2.767668 1.091125 2.192211 2.837315 4.257180 45 H 3.325580 1.090239 2.185572 2.753540 4.193590 46 H 5.997475 4.216377 2.774371 2.168134 1.091675 47 H 6.827392 4.737633 3.522142 2.180239 1.093276 48 H 5.831616 4.259495 2.827598 2.177599 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446418 0.000000 18 C 2.239293 1.373340 0.000000 19 C 7.758981 6.635119 5.716850 0.000000 20 C 3.605450 2.543385 1.472403 4.244564 0.000000 21 C 4.739503 3.042005 2.509627 3.728199 1.405620 22 C 5.995688 4.422757 3.783542 2.459359 2.430264 23 C 6.342994 5.227053 4.283950 1.432919 2.811649 24 C 5.549795 4.957368 3.771838 2.460936 2.429760 25 C 4.163237 3.773747 2.491635 3.730636 1.405225 26 C 3.876195 6.263425 5.776088 10.311569 6.779727 27 C 4.903548 7.279123 6.600949 10.575248 7.415852 28 C 6.160197 8.572510 7.957159 11.920699 8.801553 29 C 6.600828 9.015115 8.588126 12.955421 9.583077 30 C 5.881019 8.222883 7.977963 12.750625 9.107309 31 C 4.529840 6.853090 6.613913 11.494984 7.765716 32 H 6.749720 7.918491 7.000104 8.722544 7.049538 33 H 5.728198 7.641478 7.203532 11.204014 8.037047 34 H 2.513201 4.260320 3.235668 7.105987 3.817572 35 H 2.123491 4.279269 4.344695 9.821326 5.712847 36 H 3.505933 1.079791 2.212341 6.627938 2.942554 37 H 4.850013 2.754215 2.735137 4.593113 2.164023 38 H 6.886510 5.087799 4.658397 2.677274 3.413815 39 H 6.188487 5.896162 4.641159 2.680497 3.412946 40 H 3.777219 4.040881 2.689350 4.604574 2.152871 41 H 4.935777 7.197731 6.344016 9.831479 6.973260 42 H 7.667068 10.083708 9.667034 13.976801 10.656367 43 H 6.514900 8.766144 8.664242 13.630058 9.868489 44 H 3.386102 5.125922 4.983107 9.831930 6.087464 45 H 2.561284 3.911869 3.503557 8.069390 4.428009 46 H 2.772749 4.832761 4.218110 8.603223 5.111690 47 H 2.706711 4.529215 4.431451 9.473860 5.616158 48 H 3.444922 5.739816 5.429835 10.268162 6.549948 21 22 23 24 25 21 C 0.000000 22 C 1.387839 0.000000 23 C 2.418455 1.405420 0.000000 24 C 2.791954 2.428359 1.404350 0.000000 25 C 2.418029 2.793532 2.419362 1.388906 0.000000 26 C 8.054565 9.094256 9.049820 7.936063 6.726246 27 C 8.748010 9.655019 9.412303 8.187108 7.103303 28 C 10.134442 11.043508 10.780664 9.537085 8.476125 29 C 10.877699 11.886681 11.752586 10.565614 9.423240 30 C 10.336615 11.444942 11.473382 10.380606 9.149921 31 C 8.972845 10.103889 10.189935 9.145899 7.883850 32 H 7.838389 8.256871 7.944012 7.154979 6.676468 33 H 9.072360 10.016749 10.044658 9.116784 8.074082 34 H 5.149032 6.027756 5.858721 4.727319 3.548633 35 H 6.822665 8.091817 8.418762 7.551022 6.174160 36 H 2.939827 4.265046 5.291757 5.297871 4.297634 37 H 1.084981 2.135856 3.396041 3.876646 3.406047 38 H 2.150636 1.084559 2.158681 3.409933 3.878049 39 H 3.876512 3.410229 2.157868 1.084571 2.150703 40 H 3.398964 3.877034 3.402039 2.146249 1.083519 41 H 8.323574 9.115638 8.739996 7.462034 6.480355 42 H 11.956676 12.955003 12.793540 11.587481 10.466658 43 H 11.049373 12.210273 12.324066 11.279281 10.015915 44 H 7.056118 8.206848 8.514374 7.730033 6.499046 45 H 5.379363 6.471744 6.760681 6.028801 4.841443 46 H 6.473659 7.459045 7.335785 6.169780 4.939579 47 H 6.822565 7.977353 8.128522 7.151900 5.838769 48 H 7.862302 8.963173 8.960271 7.837760 6.555488 26 27 28 29 30 26 C 0.000000 27 C 1.397999 0.000000 28 C 2.413111 1.389584 0.000000 29 C 2.832455 2.435898 1.389669 0.000000 30 C 2.450533 2.795528 2.389645 1.394593 0.000000 31 C 1.398303 2.385156 2.727731 2.398761 1.387517 32 H 5.612850 5.558383 6.378246 7.168348 7.211276 33 H 3.043769 3.475492 3.858052 3.892155 3.499975 34 H 3.210518 3.628362 5.017527 5.901078 5.656605 35 H 2.760831 4.045482 5.002351 5.054951 4.096554 36 H 7.316395 8.353720 9.641674 10.052915 9.215666 37 H 8.358853 9.191164 10.561373 11.189484 10.524766 38 H 10.072813 10.677916 12.066883 12.879462 12.391872 39 H 8.156459 8.223424 9.523166 10.646261 10.602753 40 H 5.906028 6.168794 7.522532 8.520709 8.339116 41 H 2.150445 1.081449 2.148978 3.409429 3.876809 42 H 3.915776 3.409221 2.147431 1.083646 2.170202 43 H 3.415506 3.878814 3.388971 2.170863 1.083973 44 H 2.733845 3.974003 4.903446 4.955241 4.024978 45 H 3.466027 4.491032 5.710638 6.128891 5.424340 46 H 3.342663 3.694666 4.799688 5.512170 5.283278 47 H 4.029737 4.760229 5.691014 6.022529 5.463321 48 H 2.684043 3.213248 3.975085 4.304573 3.919857 31 32 33 34 35 31 C 0.000000 32 H 6.484149 0.000000 33 H 3.046347 4.167448 0.000000 34 H 4.450346 4.857149 4.845953 0.000000 35 H 2.821574 7.141339 4.804175 3.538856 0.000000 36 H 7.849232 8.722231 8.573784 5.297051 5.226376 37 H 9.141230 8.329615 9.278157 5.688819 6.841118 38 H 11.037026 9.024323 10.869252 7.053553 8.964147 39 H 9.442421 7.171788 9.364637 4.998007 8.084854 40 H 7.128855 6.297338 7.466188 2.751956 5.625844 41 H 3.373404 5.183668 4.021384 3.191382 4.534327 42 H 3.394547 7.941449 4.654583 6.953852 6.063683 43 H 2.135922 8.012737 4.050179 6.574101 4.562589 44 H 2.792283 5.177658 2.741290 3.623927 2.604927 45 H 4.102004 4.599922 3.821268 2.525597 3.063695 46 H 4.281798 7.317289 6.163565 2.697832 3.063310 47 H 4.465202 8.551984 6.812278 3.958041 2.528289 48 H 3.114428 7.831678 5.679307 3.790927 2.480793 36 37 38 39 40 36 H 0.000000 37 H 2.319632 0.000000 38 H 4.727680 2.462073 0.000000 39 H 6.312165 4.961153 4.304303 0.000000 40 H 4.766903 4.301747 4.961560 2.477349 0.000000 41 H 8.273414 8.877875 10.160601 7.394362 5.499914 42 H 11.117497 12.273045 13.952177 11.628146 9.545219 43 H 9.708755 11.152612 13.124690 11.555592 9.248885 44 H 6.016667 7.077161 9.017169 8.239334 6.054578 45 H 4.817343 5.496888 7.296800 6.593155 4.523282 46 H 5.846410 6.912845 8.486295 6.391610 4.055528 47 H 5.425273 7.014277 8.910430 7.564800 5.173957 48 H 6.740315 8.146918 9.955328 8.097990 5.712328 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462746 5.952187 4.499254 0.000000 45 H 4.571853 7.184496 6.067999 1.775089 0.000000 46 H 3.532826 6.474893 6.117543 4.771849 4.395186 47 H 4.927642 6.944480 6.044598 4.952315 4.849854 48 H 3.563863 5.207943 4.621959 4.450328 4.753552 46 47 48 46 H 0.000000 47 H 1.778625 0.000000 48 H 1.773143 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319367 0.0726997 0.0650431 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9658083336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9071766357 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000519 -0.000241 0.000369 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157213 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000413 -0.000009738 0.000010524 2 9 -0.000000854 -0.000000477 0.000001868 3 9 -0.000002178 0.000001066 0.000002423 4 8 -0.000004048 -0.000002729 0.000018108 5 7 -0.000007214 0.000005968 -0.000007291 6 7 0.000004749 -0.000008808 -0.000005703 7 7 -0.000003452 -0.000001411 -0.000000162 8 7 0.000000977 -0.000011184 -0.000004559 9 7 -0.015867878 0.009273382 -0.014472456 10 6 0.000000462 -0.000000124 0.000001227 11 6 -0.000003287 0.000009422 0.000004036 12 6 0.000001189 0.000002899 -0.000002154 13 6 0.000005660 -0.000005090 0.000002390 14 6 -0.000006981 0.000003484 -0.000007976 15 6 -0.000002388 -0.000001678 -0.000000259 16 6 0.000009484 0.000000815 0.000001489 17 6 -0.000012314 0.000011055 0.000004621 18 6 0.000021272 -0.000008207 0.000002628 19 6 0.015522579 -0.009071881 0.014159393 20 6 -0.000044172 0.000025388 -0.000040575 21 6 0.000030160 -0.000036093 0.000072575 22 6 -0.000235915 0.000097844 0.000091305 23 6 0.000446542 -0.000261486 0.000410351 24 6 0.000043325 0.000017063 -0.000268690 25 6 0.000075650 -0.000023605 0.000025570 26 6 0.000012097 0.000001798 0.000000500 27 6 -0.000000554 -0.000003144 -0.000000358 28 6 0.000003526 -0.000000274 -0.000001554 29 6 -0.000000068 0.000000586 0.000000412 30 6 0.000000078 -0.000001055 -0.000000581 31 6 0.000001177 -0.000000405 -0.000000874 32 1 -0.000000736 0.000000644 0.000000634 33 1 -0.000000750 0.000001254 0.000000821 34 1 -0.000000100 -0.000001914 -0.000008315 35 1 0.000004026 0.000005202 -0.000001988 36 1 -0.000001447 0.000002805 0.000001904 37 1 0.000004365 -0.000006159 0.000006050 38 1 0.000004029 -0.000000765 -0.000010453 39 1 -0.000008640 0.000003337 0.000006606 40 1 0.000006495 -0.000003916 0.000003301 41 1 0.000000982 0.000000977 -0.000000123 42 1 0.000000244 -0.000000271 0.000000050 43 1 0.000000337 -0.000000114 -0.000000101 44 1 -0.000009149 -0.000010497 0.000001077 45 1 0.000011611 0.000006639 0.000004310 46 1 0.000003215 0.000002777 -0.000004083 47 1 0.000003162 -0.000003763 0.000002756 48 1 -0.000004853 0.000000383 0.000001324 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867878 RMS 0.002727918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393024 RMS 0.001451262 Search for a local minimum. Step number 249 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311986 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00001 0.00000 0.00002 0.00002 3.31652 R2 3.26918 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58097 0.00000 0.00000 0.00000 0.00000 2.58097 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55920 0.00000 0.00000 0.00000 0.00000 2.55921 R9 2.73527 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57880 0.00000 0.00000 0.00000 0.00000 2.57880 R12 2.49801 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94977 0.00000 0.00000 0.00000 0.00000 2.94978 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06026 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59524 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78244 -0.00003 0.00000 -0.00007 -0.00007 2.78237 R32 2.70782 -0.00051 0.00000 -0.00109 -0.00109 2.70674 R33 2.65624 0.00007 0.00000 0.00015 0.00015 2.65638 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65427 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62451 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64183 0.00000 0.00000 0.00000 0.00000 2.64183 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86815 0.00000 0.00000 0.00001 0.00001 1.86815 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A5 2.26489 0.00000 0.00000 0.00000 0.00000 2.26489 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96726 -0.00001 0.00000 -0.00001 -0.00001 1.96725 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01420 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95480 0.00000 0.00000 0.00000 0.00000 1.95480 A16 1.90926 0.00000 0.00000 0.00000 0.00000 1.90926 A17 1.85683 -0.00000 0.00000 -0.00000 -0.00000 1.85683 A18 1.92412 -0.00000 0.00000 -0.00000 -0.00000 1.92412 A19 1.91593 0.00000 0.00000 0.00000 0.00000 1.91593 A20 1.90116 0.00000 0.00000 0.00000 0.00000 1.90116 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92501 0.00000 0.00000 0.00000 0.00000 1.92502 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91649 -0.00000 0.00000 -0.00000 -0.00000 1.91649 A25 1.90701 0.00000 0.00000 0.00000 0.00000 1.90701 A26 1.92867 -0.00000 0.00000 -0.00001 -0.00001 1.92867 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92622 0.00000 0.00000 0.00001 0.00001 1.92623 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91502 -0.00000 0.00000 -0.00001 -0.00001 1.91501 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16306 A42 1.93161 -0.00001 0.00000 -0.00002 -0.00002 1.93160 A43 2.11017 0.00000 0.00000 0.00001 0.00001 2.11018 A44 2.24110 0.00000 0.00000 0.00001 0.00001 2.24111 A45 1.98850 0.00001 0.00000 0.00002 0.00002 1.98852 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21067 -0.00001 0.00000 -0.00001 -0.00001 2.21066 A48 2.11823 -0.00002 0.00000 -0.00004 -0.00004 2.11819 A49 2.09344 -0.00002 0.00000 -0.00005 -0.00005 2.09339 A50 2.07152 0.00004 0.00000 0.00009 0.00009 2.07161 A51 2.11032 0.00001 0.00000 0.00003 0.00003 2.11035 A52 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A53 2.07640 -0.00002 0.00000 -0.00003 -0.00003 2.07636 A54 2.09354 -0.00004 0.00000 -0.00009 -0.00009 2.09346 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09969 -0.00000 0.00000 -0.00001 -0.00001 2.09968 A59 2.08734 0.00001 0.00000 0.00002 0.00002 2.08736 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09477 A61 2.08864 0.00002 0.00000 0.00004 0.00004 2.08868 A62 2.09969 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10874 0.00001 0.00000 0.00003 0.00003 2.10877 A64 2.08064 0.00000 0.00000 0.00000 0.00000 2.08065 A65 2.09378 -0.00001 0.00000 -0.00003 -0.00003 2.09375 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13487 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A70 2.09005 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07176 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07922 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14453 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D2 3.13273 -0.00000 0.00000 -0.00000 -0.00000 3.13273 D3 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D4 -3.10971 -0.00000 0.00000 -0.00000 -0.00000 -3.10971 D5 1.16508 0.00000 0.00000 0.00001 0.00001 1.16509 D6 -0.95047 0.00000 0.00000 0.00000 0.00000 -0.95046 D7 -3.04917 0.00000 0.00000 0.00001 0.00001 -3.04916 D8 0.01100 0.00000 0.00000 0.00000 0.00000 0.01100 D9 3.06137 -0.00000 0.00000 -0.00000 -0.00000 3.06136 D10 -0.01337 -0.00000 0.00000 -0.00000 -0.00000 -0.01337 D11 3.12862 0.00000 0.00000 0.00000 0.00000 3.12862 D12 -3.05259 0.00000 0.00000 0.00000 0.00000 -3.05259 D13 0.08940 0.00000 0.00000 0.00000 0.00000 0.08941 D14 -1.58717 0.00001 0.00000 0.00002 0.00002 -1.58715 D15 2.55731 0.00001 0.00000 0.00002 0.00002 2.55733 D16 0.50629 0.00001 0.00000 0.00002 0.00002 0.50631 D17 1.44251 0.00001 0.00000 0.00002 0.00002 1.44252 D18 -0.69620 0.00001 0.00000 0.00002 0.00002 -0.69618 D19 -2.74722 0.00001 0.00000 0.00002 0.00002 -2.74721 D20 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D21 3.12869 -0.00000 0.00000 -0.00000 -0.00000 3.12869 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D24 0.00917 0.00000 0.00000 0.00000 0.00000 0.00917 D25 -3.13285 -0.00000 0.00000 -0.00000 -0.00000 -3.13285 D26 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D27 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13984 D28 0.01296 0.00000 0.00000 0.00000 0.00000 0.01296 D29 -3.13906 -0.00000 0.00000 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D103 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02597 0.00000 0.00000 0.00000 0.00000 -0.02596 D106 3.10587 0.00000 0.00000 0.00000 0.00000 3.10588 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D111 0.01288 0.00000 0.00000 0.00000 0.00000 0.01288 D112 -3.12683 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D113 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D116 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D122 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032668 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.633570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012252 7.923296 6.659742 2 9 0 -2.049541 10.792949 2.835797 3 9 0 2.376161 9.526761 -0.064824 4 8 0 1.081013 8.396512 4.428356 5 7 0 1.117253 11.147746 5.105869 6 7 0 2.114343 10.853429 5.984047 7 7 0 2.783143 12.457821 4.518531 8 7 0 -0.511846 7.354828 6.482463 9 7 0 3.779426 4.328042 12.021329 10 6 0 3.082704 11.667232 5.589736 11 6 0 1.542576 12.097112 4.238770 12 6 0 -0.119596 10.396078 5.122322 13 6 0 -0.069274 9.166182 4.162425 14 6 0 -1.364771 8.292865 4.346600 15 6 0 -1.340318 7.064219 3.417463 16 6 0 -1.495689 7.844229 5.780019 17 6 0 -2.217858 7.247560 8.039987 18 6 0 -0.891113 7.016425 7.770894 19 6 0 3.001235 4.782844 11.311544 20 6 0 0.107779 6.452180 8.693775 21 6 0 -0.130447 6.384546 10.077487 22 6 0 0.811435 5.837131 10.937178 23 6 0 2.026571 5.348091 10.427160 24 6 0 2.279139 5.420689 9.047386 25 6 0 1.328598 5.966929 8.194779 26 6 0 0.044813 9.656974 2.719672 27 6 0 1.171938 9.350888 1.951362 28 6 0 1.279382 9.837326 0.654143 29 6 0 0.299458 10.633009 0.072919 30 6 0 -0.829903 10.946790 0.828547 31 6 0 -0.934199 10.457158 2.122605 32 1 0 4.037384 11.697065 6.096230 33 1 0 0.922026 12.480841 3.441446 34 1 0 0.968924 8.013190 5.318013 35 1 0 -2.228708 8.914205 4.098637 36 1 0 -2.764164 7.040260 8.948023 37 1 0 -1.051934 6.780716 10.491113 38 1 0 0.620217 5.792200 12.003788 39 1 0 3.217736 5.046863 8.652977 40 1 0 1.522010 6.017180 7.129849 41 1 0 1.961723 8.745452 2.374703 42 1 0 0.425390 10.993706 -0.941146 43 1 0 -1.628888 11.562997 0.432430 44 1 0 -0.946796 11.053619 4.850413 45 1 0 -0.259967 10.057185 6.149001 46 1 0 -0.443545 6.472846 3.611968 47 1 0 -2.221620 6.438941 3.583561 48 1 0 -1.329313 7.377902 2.370870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876912 0.000000 3 F 8.765037 5.440925 0.000000 4 O 4.685918 4.252002 4.810773 0.000000 5 N 5.464834 3.912505 5.563138 2.833659 0.000000 6 N 5.943418 5.220447 6.198180 3.086160 1.360885 7 N 7.663765 5.381285 5.455629 4.404498 2.199193 8 N 2.570333 5.242457 7.478291 2.800297 4.351459 9 N 9.370131 12.654876 13.231437 9.027022 10.070706 10 C 7.232597 5.889693 6.087270 4.006641 2.089734 11 C 6.635383 4.070932 5.081583 3.734089 1.354274 12 C 4.104360 3.018342 5.821597 2.433374 1.447436 13 C 4.054932 2.885787 4.896917 1.409352 2.494900 14 C 2.863809 3.000309 5.914197 2.449344 3.858403 15 C 3.747765 3.839890 5.657089 2.942746 5.056240 16 C 1.755029 4.203587 7.210016 2.961655 4.265579 17 C 1.729958 6.299341 9.591023 5.024592 5.911300 18 C 2.560528 6.321334 8.852984 4.119039 5.310716 19 C 8.225797 11.552921 12.341686 8.007755 9.086901 20 C 4.004506 7.603435 9.555714 4.787632 5.995036 21 C 4.727952 8.692468 10.909769 6.117869 6.997272 22 C 6.104845 9.918553 11.709218 6.999134 7.893056 23 C 6.798151 10.192642 11.298903 6.795042 7.923319 24 C 6.321606 9.283452 9.995080 5.623742 7.048738 25 C 5.002668 7.963729 9.054879 4.488888 6.035470 26 C 5.279719 2.385423 3.633945 2.362642 3.011057 27 C 6.458661 3.638639 2.355013 2.656050 3.630785 28 C 7.625539 4.093233 1.347697 4.044747 4.643420 29 C 7.854693 3.629996 2.357000 4.958082 5.124873 30 C 6.921488 2.353771 3.618485 4.807716 4.703964 31 C 5.596818 1.365791 4.075410 3.691047 3.685814 32 H 8.015999 6.964087 6.740065 4.734510 3.132049 33 H 6.826945 3.470735 4.809888 4.204879 2.141392 34 H 4.202151 4.795789 5.765947 0.975187 3.145226 35 H 2.855713 2.270802 6.238144 3.366151 4.147128 36 H 2.465265 7.207819 10.669444 6.087051 6.833665 37 H 4.452835 8.700408 11.433302 6.627012 7.264790 38 H 6.804060 10.779015 12.754673 8.023836 8.747011 39 H 7.145600 9.726320 9.837571 5.799410 7.363068 40 H 4.941033 7.348662 8.050469 3.626812 5.530192 41 H 6.616489 4.527151 2.594898 2.261615 3.734088 42 H 8.889223 4.520054 2.593332 6.000567 6.088415 43 H 7.344421 2.558534 4.520391 5.773873 5.436428 44 H 4.163976 2.311423 6.126409 3.369029 2.081926 45 H 3.519859 3.836828 6.770682 2.741656 2.043082 46 H 4.241578 4.673858 5.549408 2.586747 5.150001 47 H 3.505895 4.421103 6.632114 3.931049 5.969786 48 H 4.639413 3.520998 4.927549 3.328736 5.260953 6 7 8 9 10 6 N 0.000000 7 N 2.273566 0.000000 8 N 4.402897 6.383926 0.000000 9 N 9.044443 11.107559 7.632528 0.000000 10 C 1.324945 1.364641 5.684591 9.783380 0.000000 11 C 2.218030 1.321886 5.634187 11.221862 2.093298 12 C 2.437668 3.611266 3.354556 9.980968 3.476929 13 C 3.306553 4.370123 2.976483 9.999124 4.269360 14 C 4.619736 5.880613 2.483809 10.054057 5.719421 15 C 5.734122 6.877952 3.188266 10.379063 6.743116 16 C 4.704173 6.417552 1.304180 8.896311 5.967683 17 C 5.999763 8.034767 2.312545 7.768017 7.323468 18 C 5.191165 7.327128 1.385068 6.863493 6.494511 19 C 8.125319 10.251724 6.502067 1.147266 8.952124 20 C 5.544360 7.788322 2.467511 5.391249 6.758847 21 C 6.462682 8.733594 3.743142 4.826473 7.640093 22 C 7.168984 9.429751 4.888657 3.501671 8.230667 23 C 7.075147 9.275373 5.102077 2.579608 8.027928 24 C 6.239060 8.383661 4.255505 3.505578 7.184731 25 C 5.420574 7.600143 2.871502 4.830631 6.508195 26 C 4.046061 4.310347 4.446160 11.351902 4.637584 27 C 4.405485 4.340434 5.229748 11.551286 4.717439 28 C 5.489763 4.905282 6.583358 12.876931 5.564225 29 C 6.187392 5.409445 7.244787 13.950888 6.265089 30 C 5.937716 5.380826 6.705976 13.796090 6.204550 31 C 4.935724 4.854044 5.367606 12.560616 5.442497 32 H 2.102948 2.154299 6.300769 9.459167 1.081130 33 H 3.245752 2.150441 6.130235 12.175683 3.153670 34 H 3.134094 4.866755 1.995511 8.149459 4.230121 35 H 5.116391 6.152412 3.325943 10.949868 6.165519 36 H 6.864783 8.929892 3.354232 7.721393 8.177581 37 H 6.850252 9.088953 4.085410 5.630204 8.062058 38 H 8.005357 10.253673 5.848795 3.482049 9.039907 39 H 6.485127 8.497341 4.893630 3.489698 7.295956 40 H 5.005300 7.063376 2.518925 5.645856 6.060594 41 H 4.182610 4.364907 4.992602 10.764523 4.486628 42 H 7.129554 6.124599 8.320445 14.956818 7.082893 43 H 6.733180 6.079716 7.453815 14.693434 6.986255 44 H 3.270439 3.999296 4.066180 10.908372 4.142461 45 H 2.509694 4.204997 2.734478 9.144616 3.752130 46 H 5.599916 6.859540 3.003714 9.651478 6.582373 47 H 6.637064 7.883447 3.487952 10.567136 7.713340 48 H 6.082196 6.879703 4.192133 11.337205 6.944447 11 12 13 14 15 11 C 0.000000 12 C 2.537124 0.000000 13 C 3.345780 1.560954 0.000000 14 C 4.789216 2.564315 1.573186 0.000000 15 C 5.857955 3.936748 2.566860 1.540605 0.000000 16 C 5.449176 2.972899 2.529591 1.507682 2.492835 17 C 7.218606 4.777932 4.830426 3.932115 4.708653 18 C 6.649220 4.362594 4.279944 3.685029 4.376805 19 C 10.278635 8.919330 8.930375 8.938272 9.293561 20 C 7.332870 5.325534 5.284912 4.945146 5.505547 21 C 8.338048 6.375435 6.536758 6.165088 6.803062 22 C 9.197316 7.447374 7.599705 7.362217 7.917190 23 C 9.169499 7.630826 7.630026 7.559504 7.963471 24 C 8.260747 6.776028 6.588369 6.604912 6.891857 25 C 7.298969 5.581632 5.333775 5.241441 5.581210 26 C 3.241177 2.519133 1.528211 2.548453 3.021238 27 C 3.593237 3.579870 2.542346 3.645747 3.699965 28 C 4.245640 4.715291 3.818030 4.796993 4.710509 29 C 4.587292 5.072298 4.360229 5.148813 5.158595 30 C 4.310628 4.386835 3.855367 4.439155 4.694398 31 C 3.647193 3.108956 2.564289 3.133003 3.654262 32 H 3.135963 4.463356 5.197078 6.620655 7.586747 33 H 1.080766 2.873422 3.534041 4.856736 5.870142 34 H 4.262894 2.627038 1.934588 2.543226 3.137712 35 H 4.936914 2.773487 2.175020 1.092673 2.162333 36 H 8.142287 5.735088 5.889306 4.969951 5.710954 37 H 8.607401 6.539420 6.834352 6.335575 7.085200 38 H 10.044809 8.312496 8.564236 8.296146 8.898691 39 H 8.485128 7.226161 6.923748 7.076778 7.228844 40 H 6.732335 5.089183 4.610207 4.610719 4.803230 41 H 3.857986 3.821762 2.738232 3.893428 3.849334 42 H 5.412683 6.117173 5.443434 6.201570 6.128301 43 H 4.983140 5.063076 4.699997 5.107273 5.406727 44 H 2.767663 1.091125 2.192211 2.837304 4.257172 45 H 3.325575 1.090240 2.185574 2.753555 4.193602 46 H 5.997493 4.216379 2.774372 2.168135 1.091675 47 H 6.827399 4.737639 3.522147 2.180242 1.093277 48 H 5.831616 4.259494 2.827598 2.177596 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446425 0.000000 18 C 2.239275 1.373349 0.000000 19 C 7.758361 6.634520 5.716246 0.000000 20 C 3.605396 2.543356 1.472368 4.243994 0.000000 21 C 4.739492 3.041954 2.509632 3.727705 1.405697 22 C 5.995628 4.422629 3.783486 2.459043 2.430283 23 C 6.342943 5.227022 4.283919 1.432345 2.811653 24 C 5.549644 4.957347 3.771777 2.460626 2.429777 25 C 4.163162 3.773769 2.491634 3.730147 1.405299 26 C 3.876199 6.263442 5.776097 10.311055 6.779719 27 C 4.903557 7.279153 6.600973 10.574799 7.415867 28 C 6.160200 8.572530 7.957177 11.920267 8.801566 29 C 6.600821 9.015116 8.588128 12.954950 9.583070 30 C 5.881006 8.222870 7.977950 12.750101 9.107282 31 C 4.529829 6.853080 6.613899 11.494437 7.765684 32 H 6.749758 7.918607 7.000212 8.722359 7.049671 33 H 5.728214 7.641510 7.203570 11.203602 8.037084 34 H 2.513228 4.260389 3.235722 7.105479 3.817603 35 H 2.123490 4.279259 4.344674 9.820717 5.712796 36 H 3.505944 1.079793 2.212357 6.627367 2.942539 37 H 4.849988 2.754150 2.735145 4.592687 2.164091 38 H 6.886449 5.087678 4.658352 2.677172 3.413847 39 H 6.188337 5.896143 4.641108 2.680402 3.412977 40 H 3.777122 4.040891 2.689347 4.604157 2.152937 41 H 4.935796 7.197779 6.344059 9.831072 6.973298 42 H 7.667060 10.083706 9.667036 13.976344 10.656362 43 H 6.514882 8.766116 8.664218 13.629513 9.868449 44 H 3.386094 5.125920 4.983095 9.831367 6.087430 45 H 2.561314 3.911925 3.503584 8.068826 4.427999 46 H 2.772750 4.832776 4.218111 8.602680 5.111668 47 H 2.706703 4.529196 4.431421 9.473257 5.616099 48 H 3.444915 5.739807 5.429820 10.267601 6.549911 21 22 23 24 25 21 C 0.000000 22 C 1.387759 0.000000 23 C 2.418520 1.405643 0.000000 24 C 2.792173 2.428763 1.404577 0.000000 25 C 2.418224 2.793754 2.419432 1.388828 0.000000 26 C 8.054623 9.094302 9.049818 7.935886 6.726168 27 C 8.748103 9.655120 9.412329 8.186936 7.103237 28 C 10.134531 11.043611 10.780695 9.536914 8.476060 29 C 10.877759 11.886745 11.752599 10.565438 9.423165 30 C 10.336643 11.444956 11.473371 10.380426 9.149837 31 C 8.972866 10.103890 10.189914 9.145718 7.883762 32 H 7.838628 8.257140 7.944167 7.154973 6.676518 33 H 9.072461 10.016842 10.044717 9.116691 8.074065 34 H 5.149144 6.027856 5.858732 4.727150 3.548567 35 H 6.822647 8.091755 8.418715 7.550857 6.174078 36 H 2.939747 4.264877 5.291732 5.297904 4.297688 37 H 1.084976 2.135760 3.396129 3.876862 3.406220 38 H 2.150583 1.084546 2.158894 3.410330 3.878258 39 H 3.876719 3.410627 2.158086 1.084559 2.150652 40 H 3.399138 3.877252 3.402134 2.146158 1.083516 41 H 8.323697 9.115782 8.740042 7.461870 6.480303 42 H 11.956738 12.955072 12.793558 11.587307 10.466585 43 H 11.049380 12.210260 12.324044 11.279099 10.015825 44 H 7.056129 8.206816 8.514344 7.729886 6.498970 45 H 5.379410 6.471738 6.760655 6.028663 4.841378 46 H 6.473698 7.459076 7.335761 6.169588 4.939494 47 H 6.822539 7.977298 8.128464 7.151716 5.838679 48 H 7.862314 8.963170 8.960240 7.837568 6.555399 26 27 28 29 30 26 C 0.000000 27 C 1.397999 0.000000 28 C 2.413109 1.389584 0.000000 29 C 2.832453 2.435899 1.389670 0.000000 30 C 2.450531 2.795529 2.389646 1.394592 0.000000 31 C 1.398302 2.385157 2.727730 2.398759 1.387517 32 H 5.612820 5.558350 6.378207 7.168304 7.211233 33 H 3.043794 3.475544 3.858099 3.892177 3.499972 34 H 3.210512 3.628359 5.017524 5.901072 5.656597 35 H 2.760824 4.045476 5.002338 5.054930 4.096529 36 H 7.316413 8.353752 9.641695 10.052915 9.215651 37 H 8.358889 9.191232 10.561434 11.189513 10.524764 38 H 10.072854 10.678012 12.066980 12.879517 12.391879 39 H 8.156266 8.223233 9.522978 10.646068 10.602557 40 H 5.905919 6.168703 7.522444 8.520609 8.339002 41 H 2.150447 1.081449 2.148978 3.409429 3.876811 42 H 3.915773 3.409221 2.147432 1.083646 2.170202 43 H 3.415504 3.878815 3.388972 2.170863 1.083973 44 H 2.733855 3.974019 4.903460 4.955251 4.024982 45 H 3.466029 4.491034 5.710639 6.128891 5.424339 46 H 3.342657 3.694662 4.799680 5.512157 5.283263 47 H 4.029735 4.760226 5.691004 6.022512 5.463303 48 H 2.684037 3.213241 3.975073 4.304555 3.919838 31 32 33 34 35 31 C 0.000000 32 H 6.484112 0.000000 33 H 3.046342 4.167450 0.000000 34 H 4.450336 4.857160 4.845989 0.000000 35 H 2.821553 7.141330 4.804156 3.538864 0.000000 36 H 7.849222 8.722363 8.573815 5.297123 5.226368 37 H 9.141226 8.329864 9.278241 5.688921 6.841076 38 H 11.037021 9.024617 10.869347 7.053650 8.964078 39 H 9.442225 7.171748 9.364527 4.997823 8.084683 40 H 7.128735 6.297346 7.466137 2.751855 5.625734 41 H 3.373405 5.183643 4.021447 3.191384 4.534329 42 H 3.394545 7.941403 4.654603 6.953846 6.063660 43 H 2.135922 8.012693 4.050157 6.574091 4.562560 44 H 2.792286 5.177657 2.741286 3.623926 2.604910 45 H 4.102003 4.599915 3.821266 2.525595 3.063713 46 H 4.281785 7.317291 6.163591 2.697836 3.063313 47 H 4.465190 8.551989 6.812288 3.958049 2.528298 48 H 3.114413 7.831661 5.679317 3.790928 2.480790 36 37 38 39 40 36 H 0.000000 37 H 2.319531 0.000000 38 H 4.727514 2.461998 0.000000 39 H 6.312195 4.961357 4.304714 0.000000 40 H 4.766942 4.301891 4.961767 2.477281 0.000000 41 H 8.273465 8.877975 10.160739 7.394177 5.499839 42 H 11.117493 12.273073 13.952238 11.627955 9.545122 43 H 9.708724 11.152587 13.124667 11.555395 9.248765 44 H 6.016667 7.077164 9.017141 8.239170 6.054465 45 H 4.817402 5.496944 7.296804 6.592999 4.523178 46 H 5.846427 6.912855 8.486314 6.391415 4.055432 47 H 5.425255 7.014218 8.910361 7.564618 5.173858 48 H 6.740307 8.146896 9.955312 8.097794 5.712223 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960189 2.535914 0.000000 44 H 4.462764 5.952197 4.499254 0.000000 45 H 4.571857 7.184495 6.067998 1.775090 0.000000 46 H 3.532828 6.474879 6.117526 4.771843 4.395193 47 H 4.927646 6.944460 6.044577 4.952307 4.849872 48 H 3.563864 5.207924 4.621938 4.450320 4.753560 46 47 48 46 H 0.000000 47 H 1.778625 0.000000 48 H 1.773142 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320781 0.0727519 0.0650939 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8370674211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7784215155 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000550 0.000233 -0.000354 Rot= 1.000000 -0.000001 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120215 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001996 0.000005811 -0.000021975 2 9 0.000001924 0.000001449 -0.000003243 3 9 0.000005336 -0.000000635 -0.000003332 4 8 0.000000592 0.000006672 0.000004851 5 7 -0.000000470 0.000008533 -0.000006732 6 7 0.000003324 -0.000004209 -0.000010235 7 7 0.000004821 0.000002779 0.000000185 8 7 -0.000007029 -0.000000236 0.000000834 9 7 0.027137684 -0.015856230 0.024749065 10 6 -0.000002109 0.000000598 -0.000001146 11 6 -0.000006663 0.000003519 0.000008424 12 6 -0.000005107 -0.000001342 -0.000000143 13 6 0.000001000 -0.000014021 0.000004687 14 6 -0.000005952 -0.000000479 -0.000004978 15 6 -0.000000705 0.000003992 -0.000002973 16 6 -0.000022017 0.000009791 -0.000000084 17 6 0.000026316 -0.000000846 -0.000002884 18 6 -0.000037258 0.000006332 -0.000007226 19 6 -0.026548061 0.015514148 -0.024211878 20 6 0.000076325 -0.000039033 0.000069978 21 6 -0.000062244 0.000038020 -0.000128172 22 6 0.000403320 -0.000164490 -0.000155692 23 6 -0.000764133 0.000446494 -0.000701316 24 6 -0.000074400 -0.000029394 0.000460049 25 6 -0.000117564 0.000067842 -0.000039818 26 6 0.000015084 0.000002238 0.000003556 27 6 -0.000001962 -0.000001117 -0.000001690 28 6 -0.000004693 0.000001733 0.000003331 29 6 0.000001596 -0.000000001 -0.000000263 30 6 -0.000000846 -0.000000646 -0.000000191 31 6 -0.000001326 -0.000000155 0.000000959 32 1 -0.000000410 0.000000706 0.000000582 33 1 -0.000000870 0.000000595 0.000001045 34 1 -0.000008321 -0.000011494 0.000006841 35 1 0.000004628 0.000003696 -0.000002254 36 1 0.000002873 0.000001643 -0.000002115 37 1 -0.000010789 0.000003947 -0.000010679 38 1 -0.000008432 0.000000503 0.000017763 39 1 0.000015239 -0.000004147 -0.000010534 40 1 -0.000011434 0.000004242 -0.000005408 41 1 0.000000097 0.000000598 0.000001422 42 1 0.000000288 -0.000000177 -0.000000341 43 1 0.000000142 -0.000000050 -0.000000272 44 1 -0.000008347 -0.000010032 0.000001549 45 1 0.000010411 0.000003880 0.000002016 46 1 0.000003161 0.000002514 -0.000003076 47 1 0.000003529 -0.000002256 0.000004526 48 1 -0.000004551 -0.000001286 -0.000003013 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137684 RMS 0.004665075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004951 RMS 0.002481833 Search for a local minimum. Step number 250 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312009 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 -0.00002 0.00000 -0.00002 -0.00002 3.31650 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26917 R3 2.58097 -0.00000 0.00000 -0.00000 -0.00000 2.58097 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55921 -0.00000 0.00000 -0.00000 -0.00000 2.55920 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73527 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49801 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94978 -0.00000 0.00000 -0.00000 -0.00000 2.94977 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97288 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59524 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78237 0.00005 0.00000 0.00007 0.00007 2.78244 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65638 -0.00012 0.00000 -0.00014 -0.00014 2.65624 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65427 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62451 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.64183 -0.00000 0.00000 -0.00000 -0.00000 2.64183 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86815 -0.00001 0.00000 -0.00001 -0.00001 1.86815 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10184 0.00000 0.00000 0.00001 0.00001 2.10185 A5 2.26489 -0.00000 0.00000 -0.00000 -0.00000 2.26489 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96725 0.00001 0.00000 0.00002 0.00002 1.96726 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95480 0.00000 0.00000 0.00000 0.00000 1.95480 A16 1.90926 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A17 1.85683 0.00000 0.00000 0.00000 0.00000 1.85683 A18 1.92412 0.00000 0.00000 0.00000 0.00000 1.92412 A19 1.91593 -0.00000 0.00000 -0.00000 -0.00000 1.91593 A20 1.90116 0.00000 0.00000 0.00000 0.00000 1.90116 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92501 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91649 -0.00000 0.00000 -0.00000 -0.00000 1.91649 A25 1.90701 -0.00000 0.00000 -0.00000 -0.00000 1.90701 A26 1.92867 0.00000 0.00000 0.00000 0.00000 1.92867 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92623 -0.00001 0.00000 -0.00001 -0.00001 1.92622 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91501 0.00000 0.00000 0.00001 0.00001 1.91502 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16306 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93160 0.00001 0.00000 0.00002 0.00002 1.93161 A43 2.11018 -0.00001 0.00000 -0.00001 -0.00001 2.11017 A44 2.24111 -0.00001 0.00000 -0.00001 -0.00001 2.24110 A45 1.98852 -0.00002 0.00000 -0.00002 -0.00002 1.98850 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21066 0.00001 0.00000 0.00001 0.00001 2.21067 A48 2.11819 0.00003 0.00000 0.00004 0.00004 2.11823 A49 2.09339 0.00004 0.00000 0.00005 0.00005 2.09344 A50 2.07161 -0.00007 0.00000 -0.00009 -0.00009 2.07152 A51 2.11035 -0.00002 0.00000 -0.00003 -0.00003 2.11032 A52 2.09628 -0.00000 0.00000 -0.00000 -0.00000 2.09628 A53 2.07636 0.00003 0.00000 0.00003 0.00003 2.07640 A54 2.09346 0.00007 0.00000 0.00009 0.00009 2.09354 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 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-3.13998 D120 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D122 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032642 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.382266D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012800 7.923748 6.659131 2 9 0 -2.049605 10.793344 2.835210 3 9 0 2.376267 9.526811 -0.065003 4 8 0 1.080640 8.396677 4.428063 5 7 0 1.117012 11.147927 5.105555 6 7 0 2.114029 10.853554 5.983794 7 7 0 2.783016 12.457912 4.518328 8 7 0 -0.512422 7.355128 6.482035 9 7 0 3.796699 4.317398 12.037936 10 6 0 3.082461 11.667303 5.589548 11 6 0 1.542445 12.097272 4.238487 12 6 0 -0.119886 10.396330 5.121921 13 6 0 -0.069568 9.166428 4.162032 14 6 0 -1.365137 8.293202 4.346104 15 6 0 -1.340694 7.064553 3.416973 16 6 0 -1.496192 7.844587 5.779517 17 6 0 -2.218522 7.247964 8.039437 18 6 0 -0.891779 7.016746 7.770447 19 6 0 3.000627 4.782725 11.311734 20 6 0 0.107044 6.452433 8.693417 21 6 0 -0.131213 6.384785 10.077045 22 6 0 0.810700 5.837271 10.936769 23 6 0 2.025659 5.348247 10.426929 24 6 0 2.278272 5.420830 9.047395 25 6 0 1.327829 5.967132 8.194592 26 6 0 0.044676 9.657210 2.719287 27 6 0 1.171847 9.351039 1.951079 28 6 0 1.279443 9.837461 0.653866 29 6 0 0.299632 10.633213 0.072550 30 6 0 -0.829774 10.947080 0.828075 31 6 0 -0.934223 10.457464 2.122127 32 1 0 4.037111 11.697080 6.096105 33 1 0 0.921967 12.481037 3.441125 34 1 0 0.968439 8.013360 5.317717 35 1 0 -2.229013 8.914598 4.098070 36 1 0 -2.764899 7.040702 8.947436 37 1 0 -1.052698 6.780988 10.490651 38 1 0 0.619428 5.792334 12.003382 39 1 0 3.216897 5.046948 8.653073 40 1 0 1.521361 6.017356 7.129681 41 1 0 1.961549 8.745546 2.374495 42 1 0 0.425681 10.993894 -0.941507 43 1 0 -1.628678 11.563344 0.431882 44 1 0 -0.947025 11.053920 4.849949 45 1 0 -0.260354 10.057446 6.148589 46 1 0 -0.443974 6.473123 3.611547 47 1 0 -2.222049 6.439334 3.583008 48 1 0 -1.329590 7.378229 2.370377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876956 0.000000 3 F 8.765035 5.440927 0.000000 4 O 4.685891 4.252015 4.810768 0.000000 5 N 5.464822 3.912500 5.563129 2.833671 0.000000 6 N 5.943418 5.220446 6.198141 3.086168 1.360883 7 N 7.663757 5.381255 5.455613 4.404527 2.199197 8 N 2.570327 5.242480 7.478264 2.800263 4.351446 9 N 9.397158 12.680983 13.252801 9.051390 10.094293 10 C 7.232594 5.889676 6.087229 4.006660 2.089735 11 C 6.635365 4.070902 5.081590 3.734113 1.354273 12 C 4.104342 3.018358 5.821599 2.433374 1.447440 13 C 4.054919 2.885803 4.896919 1.409350 2.494904 14 C 2.863806 3.000334 5.914200 2.449337 3.858404 15 C 3.747765 3.839907 5.657090 2.942740 5.056241 16 C 1.755018 4.203615 7.210009 2.961637 4.265573 17 C 1.729973 6.299384 9.590995 5.024543 5.911274 18 C 2.560547 6.321378 8.852956 4.119002 5.310702 19 C 8.226423 11.553521 12.342054 8.008241 9.087379 20 C 4.004561 7.603501 9.555684 4.787611 5.995036 21 C 4.728010 8.692514 10.909670 6.117785 6.997235 22 C 6.104975 9.918632 11.709086 6.999049 7.893032 23 C 6.798204 10.192697 11.298848 6.795026 7.923317 24 C 6.321696 9.283623 9.995222 5.623896 7.048848 25 C 5.002704 7.963816 9.054913 4.488935 6.035498 26 C 5.279718 2.385426 3.633950 2.362642 3.011049 27 C 6.458652 3.638639 2.355018 2.656045 3.630776 28 C 7.625540 4.093231 1.347701 4.044743 4.643408 29 C 7.854709 3.629993 2.357002 4.958080 5.124859 30 C 6.921515 2.353767 3.618488 4.807718 4.703951 31 C 5.596839 1.365789 4.075414 3.691052 3.685804 32 H 8.016001 6.964071 6.740008 4.734526 3.132050 33 H 6.826920 3.470689 4.809925 4.204904 2.141390 34 H 4.202105 4.795805 5.765950 0.975195 3.145250 35 H 2.855720 2.270835 6.238156 3.366146 4.147128 36 H 2.465272 7.207862 10.669413 6.087000 6.833636 37 H 4.452914 8.700495 11.433249 6.626957 7.264782 38 H 6.804191 10.779110 12.754556 8.023763 8.746998 39 H 7.145691 9.726492 9.837717 5.799568 7.363175 40 H 4.941089 7.348766 8.050504 3.626865 5.530222 41 H 6.616465 4.527151 2.594901 2.261604 3.734082 42 H 8.889243 4.520050 2.593333 6.000565 6.088400 43 H 7.344460 2.558528 4.520393 5.773876 5.436415 44 H 4.163958 2.311440 6.126425 3.369029 2.081927 45 H 3.519840 3.836854 6.770678 2.741647 2.043088 46 H 4.241574 4.673870 5.549395 2.586737 5.150003 47 H 3.505896 4.421125 6.632120 3.931039 5.969785 48 H 4.639418 3.521009 4.927561 3.328742 5.260959 6 7 8 9 10 6 N 0.000000 7 N 2.273566 0.000000 8 N 4.402894 6.383923 0.000000 9 N 9.066716 11.128344 7.659267 0.000000 10 C 1.324945 1.364640 5.684591 9.803721 0.000000 11 C 2.218026 1.321888 5.634174 11.244532 2.093296 12 C 2.437674 3.611272 3.354535 10.006214 3.476935 13 C 3.306555 4.370132 2.976464 10.024519 4.269364 14 C 4.619743 5.880616 2.483809 10.080469 5.719427 15 C 5.734127 6.877957 3.188271 10.404839 6.743122 16 C 4.704180 6.417553 1.304187 8.923204 5.967689 17 C 5.999746 8.034747 2.312523 7.794812 7.323451 18 C 5.191157 7.327120 1.385071 6.890557 6.494505 19 C 8.125759 10.252132 6.502674 1.173725 8.952515 20 C 5.544358 7.788323 2.467551 5.418278 6.758844 21 C 6.462639 8.733553 3.743125 4.852595 7.640048 22 C 7.168942 9.429704 4.888681 3.526864 8.230611 23 C 7.075144 9.275371 5.102119 2.606641 8.027924 24 C 6.239159 8.383778 4.255650 3.530796 7.184834 25 C 5.420596 7.600179 2.871569 4.856772 6.508221 26 C 4.046043 4.310334 4.446146 11.376664 4.637565 27 C 4.405457 4.340426 5.229721 11.574631 4.717413 28 C 5.489728 4.905258 6.583336 12.899796 5.564185 29 C 6.187358 5.409405 7.244775 13.974601 6.265042 30 C 5.937690 5.380784 6.705975 13.820924 6.204509 31 C 4.935707 4.854013 5.367607 12.585918 5.442470 32 H 2.102949 2.154298 6.300773 9.477493 1.081130 33 H 3.245747 2.150443 6.130216 12.198944 3.153667 34 H 3.134125 4.866802 1.995459 8.174383 4.230164 35 H 5.116397 6.152408 3.325946 10.976562 6.165521 36 H 6.864762 8.929867 3.354209 7.747396 8.177559 37 H 6.850235 9.088940 4.085406 5.655088 8.062037 38 H 8.005324 10.253637 5.848819 3.503097 9.039860 39 H 6.485216 8.497456 4.893764 3.510800 7.296051 40 H 5.005310 7.063406 2.518999 5.670801 6.060606 41 H 4.182581 4.364915 4.992563 10.786954 4.486610 42 H 7.129516 6.124555 8.320434 14.980163 7.082841 43 H 6.733156 6.079666 7.453822 14.718660 6.986212 44 H 3.270444 3.999297 4.066159 10.933929 4.142464 45 H 2.509709 4.205008 2.734456 9.170182 3.752144 46 H 5.599920 6.859549 3.003717 9.676492 6.582381 47 H 6.637069 7.883450 3.487958 10.593099 7.713345 48 H 6.082202 6.879710 4.192139 11.362625 6.944452 11 12 13 14 15 11 C 0.000000 12 C 2.537125 0.000000 13 C 3.345785 1.560953 0.000000 14 C 4.789213 2.564310 1.573183 0.000000 15 C 5.857955 3.936744 2.566857 1.540604 0.000000 16 C 5.449167 2.972885 2.529580 1.507682 2.492839 17 C 7.218579 4.777906 4.830401 3.932111 4.708651 18 C 6.649205 4.362579 4.279932 3.685042 4.376819 19 C 10.279091 8.919862 8.930912 8.938867 9.294141 20 C 7.332870 5.325542 5.284923 4.945188 5.505588 21 C 8.338009 6.375412 6.536720 6.165088 6.803050 22 C 9.197285 7.447380 7.599686 7.362251 7.917200 23 C 9.169495 7.630834 7.630034 7.559544 7.963512 24 C 8.260865 6.776142 6.588522 6.605080 6.892053 25 C 7.299003 5.581665 5.333831 5.241520 5.581308 26 C 3.241170 2.519132 1.528212 2.548456 3.021240 27 C 3.593240 3.579867 2.542344 3.645745 3.699963 28 C 4.245636 4.715291 3.818030 4.796995 4.710509 29 C 4.587275 5.072303 4.360233 5.148822 5.158601 30 C 4.310601 4.386842 3.855374 4.439168 4.694407 31 C 3.647168 3.108962 2.564297 3.133017 3.654271 32 H 3.135961 4.463363 5.197081 6.620662 7.586754 33 H 1.080766 2.873418 3.534046 4.856726 5.870138 34 H 4.262928 2.627039 1.934589 2.543211 3.137699 35 H 4.936905 2.773484 2.175020 1.092673 2.162330 36 H 8.142255 5.735059 5.889279 4.969944 5.710950 37 H 8.607392 6.539427 6.834346 6.335603 7.085215 38 H 10.044789 8.312513 8.564227 8.296189 8.898710 39 H 8.485247 7.226274 6.923902 7.076948 7.229046 40 H 6.732372 5.089225 4.610277 4.610820 4.803352 41 H 3.858002 3.821754 2.738224 3.893418 3.849326 42 H 5.412665 6.117179 5.443438 6.201580 6.128307 43 H 4.983106 5.063086 4.700005 5.107290 5.406739 44 H 2.767658 1.091125 2.192210 2.837294 4.257164 45 H 3.325577 1.090240 2.185571 2.753553 4.193599 46 H 5.997496 4.216374 2.774366 2.168134 1.091676 47 H 6.827396 4.737632 3.522142 2.180239 1.093276 48 H 5.831620 4.259496 2.827604 2.177599 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446418 0.000000 18 C 2.239294 1.373340 0.000000 19 C 7.758982 6.635122 5.716851 0.000000 20 C 3.605450 2.543387 1.472403 4.244565 0.000000 21 C 4.739508 3.042003 2.509627 3.728199 1.405620 22 C 5.995692 4.422756 3.783543 2.459359 2.430264 23 C 6.342995 5.227056 4.283951 1.432919 2.811650 24 C 5.549792 4.957373 3.771839 2.460936 2.429760 25 C 4.163234 3.773752 2.491636 3.730636 1.405225 26 C 3.876195 6.263428 5.776090 10.311566 6.779728 27 C 4.903547 7.279123 6.600949 10.575244 7.415851 28 C 6.160194 8.572509 7.957158 11.920695 8.801552 29 C 6.600825 9.015115 8.588126 12.955417 9.583077 30 C 5.881017 8.222885 7.977964 12.750622 9.107310 31 C 4.529839 6.853093 6.613915 11.494981 7.765718 32 H 6.749768 7.918593 7.000208 8.722694 7.049665 33 H 5.728197 7.641479 7.203553 11.204075 8.037084 34 H 2.513195 4.260318 3.235667 7.105985 3.817571 35 H 2.123491 4.279270 4.344696 9.821326 5.712848 36 H 3.505932 1.079791 2.212341 6.627944 2.942557 37 H 4.850022 2.754208 2.735139 4.593112 2.164024 38 H 6.886514 5.087796 4.658398 2.677274 3.413815 39 H 6.188482 5.896168 4.641159 2.680497 3.412946 40 H 3.777214 4.040888 2.689351 4.604574 2.152871 41 H 4.935775 7.197730 6.344016 9.831474 6.973259 42 H 7.667065 10.083707 9.667034 13.976797 10.656367 43 H 6.514899 8.766146 8.664243 13.630056 9.868490 44 H 3.386075 5.125899 4.983085 9.831913 6.087445 45 H 2.561300 3.911894 3.503566 8.069371 4.428007 46 H 2.772755 4.832764 4.218116 8.603232 5.111698 47 H 2.706705 4.529200 4.431440 9.473853 5.616148 48 H 3.444921 5.739810 5.429835 10.268169 6.549951 21 22 23 24 25 21 C 0.000000 22 C 1.387839 0.000000 23 C 2.418455 1.405420 0.000000 24 C 2.791953 2.428359 1.404349 0.000000 25 C 2.418029 2.793532 2.419362 1.388906 0.000000 26 C 8.054583 9.094270 9.049818 7.936045 6.726227 27 C 8.748026 9.655031 9.412300 8.187088 7.103282 28 C 10.134457 11.043520 10.780661 9.537065 8.476104 29 C 10.877715 11.886695 11.752583 10.565595 9.423220 30 C 10.336633 11.444956 11.473380 10.380588 9.149903 31 C 8.972863 10.103904 10.189934 9.145881 7.883832 32 H 7.838577 8.257065 7.944159 7.155063 6.676539 33 H 9.072425 10.016820 10.044714 9.116816 8.074102 34 H 5.149048 6.027769 5.858719 4.727300 3.548609 35 H 6.822672 8.091823 8.418762 7.551016 6.174153 36 H 2.939820 4.265044 5.291762 5.297881 4.297644 37 H 1.084981 2.135855 3.396040 3.876645 3.406047 38 H 2.150636 1.084559 2.158681 3.409933 3.878049 39 H 3.876512 3.410229 2.157868 1.084571 2.150703 40 H 3.398964 3.877033 3.402039 2.146248 1.083519 41 H 8.323588 9.115650 8.739992 7.462013 6.480334 42 H 11.956692 12.955016 12.793537 11.587462 10.466638 43 H 11.049391 12.210288 12.324065 11.279264 10.015897 44 H 7.056125 8.206851 8.514357 7.729993 6.499001 45 H 5.379394 6.471762 6.760666 6.028756 4.841397 46 H 6.473661 7.459048 7.335794 6.169796 4.939597 47 H 6.822542 7.977333 8.128514 7.151905 5.838776 48 H 7.862301 8.963173 8.960277 7.837771 6.555498 26 27 28 29 30 26 C 0.000000 27 C 1.397998 0.000000 28 C 2.413111 1.389584 0.000000 29 C 2.832455 2.435898 1.389669 0.000000 30 C 2.450533 2.795528 2.389645 1.394592 0.000000 31 C 1.398303 2.385156 2.727731 2.398760 1.387517 32 H 5.612798 5.558317 6.378156 7.168248 7.211186 33 H 3.043795 3.475567 3.858121 3.892179 3.499950 34 H 3.210517 3.628362 5.017527 5.901077 5.656604 35 H 2.760830 4.045480 5.002348 5.054948 4.096551 36 H 7.316397 8.353720 9.641674 10.052915 9.215668 37 H 8.358887 9.191195 10.561404 11.189516 10.524800 38 H 10.072836 10.677937 12.066904 12.879485 12.391896 39 H 8.156428 8.223390 9.523132 10.646228 10.602722 40 H 5.905990 6.168754 7.522494 8.520673 8.339081 41 H 2.150445 1.081449 2.148978 3.409429 3.876810 42 H 3.915776 3.409221 2.147431 1.083646 2.170202 43 H 3.415506 3.878814 3.388970 2.170863 1.083973 44 H 2.733860 3.974025 4.903473 4.955269 4.025001 45 H 3.466028 4.491025 5.710635 6.128895 5.424349 46 H 3.342651 3.694649 4.799668 5.512150 5.283262 47 H 4.029738 4.760226 5.691010 6.022526 5.463321 48 H 2.684046 3.213251 3.975083 4.304566 3.919849 31 32 33 34 35 31 C 0.000000 32 H 6.484081 0.000000 33 H 3.046317 4.167448 0.000000 34 H 4.450345 4.857204 4.846018 0.000000 35 H 2.821573 7.141334 4.804138 3.538851 0.000000 36 H 7.849235 8.722344 8.573779 5.297050 5.226376 37 H 9.141265 8.329835 9.278237 5.688848 6.841133 38 H 11.037050 9.024550 10.869338 7.053572 8.964156 39 H 9.442391 7.171826 9.364655 4.997976 8.084844 40 H 7.128820 6.297344 7.466183 2.751903 5.625832 41 H 3.373404 5.183617 4.021483 3.191382 4.534325 42 H 3.394546 7.941339 4.654606 6.953851 6.063680 43 H 2.135922 8.012644 4.050123 6.574100 4.562587 44 H 2.792300 5.177661 2.741273 3.623923 2.604902 45 H 4.102014 4.599930 3.821261 2.525584 3.063715 46 H 4.281786 7.317299 6.163592 2.697824 3.063310 47 H 4.465204 8.551995 6.812279 3.958028 2.528294 48 H 3.114423 7.831667 5.679319 3.790929 2.480789 36 37 38 39 40 36 H 0.000000 37 H 2.319611 0.000000 38 H 4.727673 2.462071 0.000000 39 H 6.312178 4.961152 4.304303 0.000000 40 H 4.766917 4.301748 4.961560 2.477348 0.000000 41 H 8.273413 8.877904 10.160621 7.394327 5.499872 42 H 11.117496 12.273077 13.952201 11.628113 9.545183 43 H 9.708757 11.152646 13.124715 11.555561 9.248851 44 H 6.016643 7.077192 9.017187 8.239279 6.054510 45 H 4.817368 5.496953 7.296834 6.593088 4.523205 46 H 5.846413 6.912843 8.486294 6.391630 4.055556 47 H 5.425257 7.014245 8.910403 7.564815 5.173980 48 H 6.740308 8.146915 9.955326 8.098005 5.712345 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462765 5.952217 4.499275 0.000000 45 H 4.571841 7.184500 6.068013 1.775090 0.000000 46 H 3.532810 6.474872 6.117528 4.771834 4.395187 47 H 4.927638 6.944475 6.044599 4.952296 4.849865 48 H 3.563871 5.207934 4.621948 4.450319 4.753563 46 47 48 46 H 0.000000 47 H 1.778625 0.000000 48 H 1.773143 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319366 0.0726995 0.0650429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9649798770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9063481476 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000520 -0.000241 0.000368 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157214 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000399 -0.000009678 0.000010543 2 9 -0.000000856 -0.000000485 0.000001865 3 9 -0.000002180 0.000001062 0.000002421 4 8 -0.000004102 -0.000002886 0.000017882 5 7 -0.000007011 0.000005631 -0.000007433 6 7 0.000004672 -0.000008688 -0.000005579 7 7 -0.000003461 -0.000001393 -0.000000142 8 7 0.000000993 -0.000011128 -0.000004538 9 7 -0.015867853 0.009273438 -0.014472435 10 6 0.000000455 -0.000000106 0.000001239 11 6 -0.000003310 0.000009466 0.000004078 12 6 0.000001137 0.000002980 -0.000002023 13 6 0.000005648 -0.000004919 0.000002398 14 6 -0.000006900 0.000003480 -0.000007914 15 6 -0.000002354 -0.000001687 -0.000000244 16 6 0.000009479 0.000000709 0.000001454 17 6 -0.000012314 0.000011069 0.000004631 18 6 0.000021267 -0.000008214 0.000002624 19 6 0.015522553 -0.009071940 0.014159372 20 6 -0.000044174 0.000025384 -0.000040573 21 6 0.000030187 -0.000036029 0.000072586 22 6 -0.000235921 0.000097828 0.000091303 23 6 0.000446544 -0.000261480 0.000410352 24 6 0.000043333 0.000017081 -0.000268688 25 6 0.000075612 -0.000023696 0.000025558 26 6 0.000011912 0.000001699 0.000000453 27 6 -0.000000500 -0.000003042 -0.000000318 28 6 0.000003528 -0.000000271 -0.000001553 29 6 -0.000000084 0.000000559 0.000000400 30 6 0.000000097 -0.000001021 -0.000000566 31 6 0.000001165 -0.000000420 -0.000000881 32 1 -0.000000734 0.000000639 0.000000630 33 1 -0.000000725 0.000001200 0.000000776 34 1 -0.000000003 -0.000001742 -0.000008230 35 1 0.000003985 0.000005147 -0.000001982 36 1 -0.000001460 0.000002738 0.000001882 37 1 0.000004377 -0.000006133 0.000006050 38 1 0.000004030 -0.000000765 -0.000010453 39 1 -0.000008640 0.000003336 0.000006606 40 1 0.000006498 -0.000003903 0.000003302 41 1 0.000000971 0.000000956 -0.000000132 42 1 0.000000256 -0.000000248 0.000000059 43 1 0.000000333 -0.000000122 -0.000000104 44 1 -0.000009052 -0.000010382 0.000001062 45 1 0.000011479 0.000006574 0.000004270 46 1 0.000003197 0.000002759 -0.000004058 47 1 0.000003143 -0.000003743 0.000002728 48 1 -0.000004816 0.000000384 0.000001324 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867853 RMS 0.002727917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393017 RMS 0.001451262 Search for a local minimum. Step number 251 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311986 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00001 0.00000 0.00002 0.00002 3.31652 R2 3.26917 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58097 0.00000 0.00000 0.00000 0.00000 2.58097 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55920 0.00000 0.00000 0.00000 0.00000 2.55921 R9 2.73527 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57880 0.00000 0.00000 0.00000 0.00000 2.57880 R12 2.49801 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94977 0.00000 0.00000 0.00000 0.00000 2.94977 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06026 R21 2.97288 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59524 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78244 -0.00003 0.00000 -0.00007 -0.00007 2.78237 R32 2.70782 -0.00051 0.00000 -0.00109 -0.00109 2.70674 R33 2.65624 0.00007 0.00000 0.00015 0.00015 2.65638 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62249 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65426 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62451 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64183 0.00000 0.00000 0.00000 0.00000 2.64183 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86815 0.00000 0.00000 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Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032668 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.633487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012253 7.923303 6.659750 2 9 0 -2.049516 10.792966 2.835810 3 9 0 2.376165 9.526724 -0.064819 4 8 0 1.081018 8.396503 4.428369 5 7 0 1.117260 11.147767 5.105845 6 7 0 2.114393 10.853448 5.983973 7 7 0 2.783103 12.457882 4.518463 8 7 0 -0.511849 7.354831 6.482475 9 7 0 3.779412 4.328017 12.021335 10 6 0 3.082723 11.667275 5.589638 11 6 0 1.542530 12.097159 4.238748 12 6 0 -0.119576 10.396077 5.122333 13 6 0 -0.069263 9.166181 4.162437 14 6 0 -1.364767 8.292875 4.346612 15 6 0 -1.340327 7.064230 3.417475 16 6 0 -1.495688 7.844238 5.780032 17 6 0 -2.217865 7.247559 8.039994 18 6 0 -0.891119 7.016421 7.770903 19 6 0 3.001223 4.782822 11.311551 20 6 0 0.107770 6.452169 8.693784 21 6 0 -0.130480 6.384482 10.077489 22 6 0 0.811402 5.837063 10.937180 23 6 0 2.026560 5.348072 10.427167 24 6 0 2.279150 5.420722 9.047400 25 6 0 1.328610 5.966965 8.194794 26 6 0 0.044827 9.656970 2.719683 27 6 0 1.171947 9.350870 1.951371 28 6 0 1.279391 9.837302 0.654150 29 6 0 0.299473 10.632992 0.072926 30 6 0 -0.829882 10.946786 0.828556 31 6 0 -0.934179 10.457161 2.122616 32 1 0 4.037425 11.697113 6.096092 33 1 0 0.921938 12.480895 3.441460 34 1 0 0.968920 8.013172 5.318021 35 1 0 -2.228698 8.914224 4.098652 36 1 0 -2.764174 7.040261 8.948028 37 1 0 -1.051984 6.780611 10.491114 38 1 0 0.620165 5.792092 12.003785 39 1 0 3.217763 5.046933 8.652996 40 1 0 1.522040 6.017255 7.129870 41 1 0 1.961727 8.745428 2.374712 42 1 0 0.425405 10.993683 -0.941142 43 1 0 -1.628863 11.563000 0.432439 44 1 0 -0.946793 11.053605 4.850445 45 1 0 -0.259914 10.057182 6.149016 46 1 0 -0.443554 6.472855 3.611969 47 1 0 -2.221628 6.438953 3.583581 48 1 0 -1.329332 7.377914 2.370881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876919 0.000000 3 F 8.765035 5.440925 0.000000 4 O 4.685920 4.252002 4.810774 0.000000 5 N 5.464857 3.912469 5.563128 2.833680 0.000000 6 N 5.943477 5.220414 6.198114 3.086154 1.360885 7 N 7.663789 5.381214 5.455617 4.404544 2.199193 8 N 2.570333 5.242457 7.478289 2.800296 4.351490 9 N 9.370133 12.654873 13.231431 9.027017 10.070752 10 C 7.232648 5.889640 6.087205 4.006659 2.089734 11 C 6.635388 4.070866 5.081611 3.734141 1.354274 12 C 4.104369 3.018340 5.821601 2.433374 1.447436 13 C 4.054937 2.885787 4.896917 1.409351 2.494902 14 C 2.863808 3.000309 5.914193 2.449345 3.858406 15 C 3.747758 3.839889 5.657080 2.942749 5.056244 16 C 1.755029 4.203589 7.210012 2.961655 4.265598 17 C 1.729958 6.299347 9.591022 5.024593 5.911337 18 C 2.560529 6.321338 8.852983 4.119040 5.310757 19 C 8.225799 11.552920 12.341681 8.007750 9.086948 20 C 4.004507 7.603437 9.555712 4.787632 5.995083 21 C 4.727952 8.692488 10.909783 6.117885 6.997355 22 C 6.104846 9.918569 11.709229 6.999146 7.893135 23 C 6.798153 10.192642 11.298899 6.795039 7.923367 24 C 6.321608 9.283437 9.995059 5.623721 7.048751 25 C 5.002671 7.963713 9.054858 4.488865 6.035477 26 C 5.279722 2.385423 3.633944 2.362642 3.011040 27 C 6.458662 3.638639 2.355013 2.656050 3.630776 28 C 7.625538 4.093233 1.347697 4.044748 4.643404 29 C 7.854693 3.629996 2.357000 4.958082 5.124846 30 C 6.921489 2.353771 3.618485 4.807717 4.703930 31 C 5.596821 1.365791 4.075410 3.691047 3.685782 32 H 8.016066 6.964033 6.739970 4.734519 3.132049 33 H 6.826924 3.470657 4.809978 4.204944 2.141392 34 H 4.202149 4.795788 5.765947 0.975187 3.145268 35 H 2.855715 2.270803 6.238141 3.366151 4.147118 36 H 2.465263 7.207825 10.669442 6.087053 6.833703 37 H 4.452836 8.700444 11.433331 6.627041 7.264901 38 H 6.804060 10.779039 12.754694 8.023856 8.747110 39 H 7.145602 9.726292 9.837536 5.799376 7.363054 40 H 4.941037 7.348630 8.050432 3.626765 5.530160 41 H 6.616489 4.527151 2.594898 2.261615 3.734093 42 H 8.889222 4.520054 2.593332 6.000568 6.088387 43 H 7.344424 2.558534 4.520391 5.773873 5.436390 44 H 4.163952 2.311424 6.126437 3.369029 2.081925 45 H 3.519895 3.836845 6.770675 2.741639 2.043083 46 H 4.241578 4.673852 5.549387 2.586745 5.150010 47 H 3.505881 4.421109 6.632107 3.931048 5.969790 48 H 4.639403 3.520994 4.927548 3.328748 5.260953 6 7 8 9 10 6 N 0.000000 7 N 2.273566 0.000000 8 N 4.402950 6.383978 0.000000 9 N 9.044516 11.107674 7.632528 0.000000 10 C 1.324945 1.364641 5.684653 9.783497 0.000000 11 C 2.218030 1.321886 5.634222 11.221937 2.093298 12 C 2.437669 3.611265 3.354556 9.980966 3.476929 13 C 3.306542 4.370130 2.976483 9.999121 4.269354 14 C 4.619745 5.880615 2.483809 10.054056 5.719428 15 C 5.734124 6.877959 3.188268 10.379066 6.743121 16 C 4.704213 6.417578 1.304180 8.896311 5.967722 17 C 5.999843 8.034819 2.312545 7.768020 7.323549 18 C 5.191242 7.327194 1.385068 6.863494 6.494596 19 C 8.125395 10.251837 6.502067 1.147266 8.952241 20 C 5.544445 7.788408 2.467512 5.391250 6.758950 21 C 6.462815 8.733723 3.743147 4.826473 7.640248 22 C 7.169111 9.429887 4.888661 3.501671 8.230825 23 C 7.075227 9.275480 5.102077 2.579608 8.028044 24 C 6.239090 8.383726 4.255501 3.505578 7.184795 25 C 5.420599 7.600194 2.871497 4.830631 6.508247 26 C 4.046017 4.310321 4.446160 11.351898 4.637540 27 C 4.405432 4.340427 5.229746 11.551281 4.717391 28 C 5.489700 4.905253 6.583356 12.876926 5.564158 29 C 6.187327 5.409384 7.244785 13.950884 6.265008 30 C 5.937659 5.380751 6.705974 13.796087 6.204473 31 C 4.935678 4.853982 5.367605 12.560612 5.442436 32 H 2.102948 2.154299 6.300841 9.459316 1.081130 33 H 3.245752 2.150441 6.130257 12.175748 3.153670 34 H 3.134129 4.866826 1.995505 8.149457 4.230178 35 H 5.116392 6.152390 3.325942 10.949867 6.165511 36 H 6.864869 8.929946 3.354232 7.721399 8.177668 37 H 6.850420 9.089106 4.085420 5.630203 8.062242 38 H 8.005509 10.253833 5.848800 3.482049 9.040091 39 H 6.485115 8.497379 4.893624 3.489699 7.295980 40 H 5.005269 7.063384 2.518915 5.645855 6.060591 41 H 4.182562 4.364933 4.992600 10.764517 4.486599 42 H 7.129486 6.124533 8.320443 14.956813 7.082806 43 H 6.733124 6.079625 7.453814 14.693431 6.986173 44 H 3.270445 3.999291 4.066156 10.908355 4.142462 45 H 2.509704 4.204999 2.734477 9.144595 3.752136 46 H 5.599919 6.859562 3.003723 9.651487 6.582385 47 H 6.637072 7.883453 3.487946 10.567130 7.713349 48 H 6.082188 6.879702 4.192137 11.337213 6.944439 11 12 13 14 15 11 C 0.000000 12 C 2.537124 0.000000 13 C 3.345793 1.560953 0.000000 14 C 4.789216 2.564313 1.573186 0.000000 15 C 5.857963 3.936747 2.566860 1.540605 0.000000 16 C 5.449189 2.972900 2.529592 1.507682 2.492835 17 C 7.218633 4.777942 4.830430 3.932115 4.708648 18 C 6.649261 4.362600 4.279947 3.685030 4.376804 19 C 10.278709 8.919329 8.930372 8.938272 9.293563 20 C 7.332926 5.325539 5.284914 4.945146 5.505547 21 C 8.338138 6.375468 6.536776 6.165094 6.803057 22 C 9.197409 7.447400 7.599720 7.362221 7.917186 23 C 9.169569 7.630827 7.630024 7.559504 7.963474 24 C 8.260785 6.776002 6.588352 6.604908 6.891864 25 C 7.298996 5.581603 5.333755 5.241435 5.581218 26 C 3.241172 2.519134 1.528211 2.548452 3.021236 27 C 3.593261 3.579873 2.542346 3.645745 3.699960 28 C 4.245649 4.715294 3.818029 4.796989 4.710501 29 C 4.587270 5.072301 4.360229 5.148810 5.158586 30 C 4.310581 4.386837 3.855367 4.439152 4.694390 31 C 3.647148 3.108956 2.564289 3.133002 3.654257 32 H 3.135963 4.463357 5.197068 6.620664 7.586752 33 H 1.080766 2.873421 3.534065 4.856731 5.870152 34 H 4.262958 2.627043 1.934588 2.543220 3.137705 35 H 4.936888 2.773483 2.175020 1.092673 2.162333 36 H 8.142312 5.735098 5.889310 4.969950 5.710949 37 H 8.607512 6.539479 6.834386 6.335588 7.085192 38 H 10.044921 8.312537 8.564259 8.296153 8.898684 39 H 8.485144 7.226116 6.923718 7.076769 7.228856 40 H 6.732328 5.089125 4.610167 4.610708 4.803247 41 H 3.858038 3.821765 2.738232 3.893425 3.849330 42 H 5.412659 6.117177 5.443434 6.201566 6.128290 43 H 4.983076 5.063078 4.699997 5.107270 5.406720 44 H 2.767654 1.091125 2.192209 2.837283 4.257157 45 H 3.325573 1.090240 2.185573 2.753568 4.193611 46 H 5.997514 4.216376 2.774367 2.168135 1.091675 47 H 6.827402 4.737638 3.522148 2.180242 1.093277 48 H 5.831620 4.259495 2.827604 2.177596 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446425 0.000000 18 C 2.239275 1.373350 0.000000 19 C 7.758362 6.634523 5.716247 0.000000 20 C 3.605397 2.543357 1.472368 4.243995 0.000000 21 C 4.739496 3.041951 2.509633 3.727705 1.405697 22 C 5.995631 4.422629 3.783486 2.459043 2.430283 23 C 6.342944 5.227025 4.283920 1.432345 2.811654 24 C 5.549642 4.957352 3.771777 2.460626 2.429777 25 C 4.163159 3.773774 2.491634 3.730147 1.405300 26 C 3.876199 6.263445 5.776099 10.311052 6.779720 27 C 4.903556 7.279153 6.600973 10.574795 7.415867 28 C 6.160197 8.572529 7.957177 11.920263 8.801565 29 C 6.600819 9.015116 8.588128 12.954946 9.583070 30 C 5.881004 8.222871 7.977951 12.750098 9.107282 31 C 4.529828 6.853083 6.613901 11.494435 7.765685 32 H 6.749805 7.918708 7.000315 8.722508 7.049797 33 H 5.728213 7.641511 7.203592 11.203664 8.037121 34 H 2.513222 4.260387 3.235721 7.105477 3.817602 35 H 2.123490 4.279260 4.344675 9.820716 5.712796 36 H 3.505943 1.079793 2.212358 6.627373 2.942542 37 H 4.849997 2.754144 2.735147 4.592686 2.164092 38 H 6.886453 5.087675 4.658352 2.677172 3.413847 39 H 6.188332 5.896149 4.641108 2.680403 3.412977 40 H 3.777117 4.040899 2.689348 4.604157 2.152938 41 H 4.935794 7.197779 6.344058 9.831067 6.973297 42 H 7.667057 10.083705 9.667035 13.976341 10.656361 43 H 6.514880 8.766119 8.664219 13.629511 9.868450 44 H 3.386067 5.125898 4.983074 9.831350 6.087411 45 H 2.561329 3.911950 3.503593 8.068807 4.427997 46 H 2.772755 4.832779 4.218117 8.602689 5.111676 47 H 2.706698 4.529180 4.431410 9.473250 5.616089 48 H 3.444915 5.739801 5.429820 10.267608 6.549914 21 22 23 24 25 21 C 0.000000 22 C 1.387759 0.000000 23 C 2.418520 1.405643 0.000000 24 C 2.792173 2.428763 1.404577 0.000000 25 C 2.418224 2.793753 2.419432 1.388828 0.000000 26 C 8.054640 9.094316 9.049816 7.935868 6.726149 27 C 8.748118 9.655133 9.412326 8.186916 7.103217 28 C 10.134546 11.043624 10.780692 9.536895 8.476040 29 C 10.877775 11.886758 11.752596 10.565419 9.423146 30 C 10.336661 11.444971 11.473369 10.380408 9.149818 31 C 8.972884 10.103904 10.189913 9.145701 7.883744 32 H 7.838814 8.257332 7.944313 7.155057 6.676588 33 H 9.072525 10.016912 10.044772 9.116723 8.074085 34 H 5.149160 6.027869 5.858731 4.727131 3.548543 35 H 6.822654 8.091761 8.418715 7.550852 6.174072 36 H 2.939741 4.264874 5.291737 5.297914 4.297698 37 H 1.084976 2.135759 3.396128 3.876862 3.406220 38 H 2.150583 1.084546 2.158894 3.410330 3.878258 39 H 3.876719 3.410627 2.158086 1.084559 2.150652 40 H 3.399138 3.877252 3.402134 2.146157 1.083516 41 H 8.323712 9.115793 8.740038 7.461850 6.480281 42 H 11.956754 12.955085 12.793555 11.587288 10.466565 43 H 11.049398 12.210275 12.324042 11.279082 10.015808 44 H 7.056137 8.206820 8.514326 7.729845 6.498926 45 H 5.379440 6.471756 6.760640 6.028618 4.841332 46 H 6.473699 7.459079 7.335770 6.169604 4.939511 47 H 6.822516 7.977278 8.128456 7.151722 5.838686 48 H 7.862313 8.963171 8.960246 7.837579 6.555409 26 27 28 29 30 26 C 0.000000 27 C 1.397999 0.000000 28 C 2.413109 1.389584 0.000000 29 C 2.832452 2.435899 1.389670 0.000000 30 C 2.450531 2.795529 2.389646 1.394592 0.000000 31 C 1.398302 2.385157 2.727730 2.398759 1.387517 32 H 5.612768 5.558285 6.378117 7.168205 7.211144 33 H 3.043820 3.475619 3.858167 3.892201 3.499947 34 H 3.210511 3.628359 5.017523 5.901071 5.656596 35 H 2.760823 4.045474 5.002335 5.054927 4.096526 36 H 7.316415 8.353752 9.641695 10.052915 9.215653 37 H 8.358922 9.191262 10.561464 11.189545 10.524798 38 H 10.072877 10.678033 12.067001 12.879540 12.391903 39 H 8.156235 8.223200 9.522944 10.646035 10.602526 40 H 5.905881 6.168663 7.522406 8.520572 8.338967 41 H 2.150447 1.081449 2.148978 3.409429 3.876811 42 H 3.915773 3.409221 2.147432 1.083646 2.170202 43 H 3.415504 3.878815 3.388972 2.170863 1.083973 44 H 2.733870 3.974040 4.903487 4.955278 4.025005 45 H 3.466030 4.491027 5.710636 6.128894 5.424348 46 H 3.342645 3.694645 4.799660 5.512137 5.283247 47 H 4.029736 4.760223 5.690999 6.022509 5.463303 48 H 2.684040 3.213245 3.975071 4.304548 3.919830 31 32 33 34 35 31 C 0.000000 32 H 6.484044 0.000000 33 H 3.046312 4.167450 0.000000 34 H 4.450335 4.857215 4.846054 0.000000 35 H 2.821551 7.141326 4.804118 3.538858 0.000000 36 H 7.849225 8.722474 8.573810 5.297121 5.226368 37 H 9.141261 8.330083 9.278320 5.688949 6.841091 38 H 11.037044 9.024842 10.869432 7.053670 8.964087 39 H 9.442195 7.171785 9.364545 4.997792 8.084672 40 H 7.128700 6.297352 7.466132 2.751803 5.625722 41 H 3.373405 5.183593 4.021545 3.191385 4.534328 42 H 3.394545 7.941294 4.654626 6.953846 6.063656 43 H 2.135922 8.012600 4.050102 6.574091 4.562557 44 H 2.792302 5.177660 2.741269 3.623923 2.604885 45 H 4.102013 4.599924 3.821259 2.525582 3.063732 46 H 4.281773 7.317302 6.163618 2.697827 3.063312 47 H 4.465192 8.552000 6.812288 3.958036 2.528302 48 H 3.114409 7.831651 5.679328 3.790930 2.480786 36 37 38 39 40 36 H 0.000000 37 H 2.319510 0.000000 38 H 4.727507 2.461997 0.000000 39 H 6.312208 4.961356 4.304714 0.000000 40 H 4.766956 4.301892 4.961766 2.477279 0.000000 41 H 8.273465 8.878003 10.160759 7.394142 5.499798 42 H 11.117492 12.273105 13.952261 11.627922 9.545086 43 H 9.708726 11.152621 13.124692 11.555365 9.248732 44 H 6.016643 7.077194 9.017158 8.239115 6.054398 45 H 4.817427 5.497008 7.296838 6.592932 4.523101 46 H 5.846431 6.912853 8.486313 6.391435 4.055460 47 H 5.425239 7.014186 8.910334 7.564633 5.173882 48 H 6.740300 8.146893 9.955310 8.097809 5.712240 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960189 2.535914 0.000000 44 H 4.462782 5.952226 4.499275 0.000000 45 H 4.571845 7.184499 6.068011 1.775091 0.000000 46 H 3.532813 6.474858 6.117511 4.771828 4.395194 47 H 4.927642 6.944455 6.044577 4.952288 4.849882 48 H 3.563872 5.207915 4.621928 4.450311 4.753570 46 47 48 46 H 0.000000 47 H 1.778624 0.000000 48 H 1.773143 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320780 0.0727517 0.0650937 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8362444995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7775985626 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000550 0.000233 -0.000354 Rot= 1.000000 -0.000001 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120216 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001982 0.000005870 -0.000021957 2 9 0.000001922 0.000001441 -0.000003246 3 9 0.000005334 -0.000000639 -0.000003334 4 8 0.000000540 0.000006519 0.000004628 5 7 -0.000000271 0.000008203 -0.000006870 6 7 0.000003247 -0.000004091 -0.000010112 7 7 0.000004813 0.000002798 0.000000205 8 7 -0.000007013 -0.000000181 0.000000856 9 7 0.027137655 -0.015856333 0.024749042 10 6 -0.000002115 0.000000617 -0.000001134 11 6 -0.000006685 0.000003561 0.000008465 12 6 -0.000005157 -0.000001263 -0.000000014 13 6 0.000000988 -0.000013854 0.000004695 14 6 -0.000005872 -0.000000483 -0.000004916 15 6 -0.000000671 0.000003983 -0.000002958 16 6 -0.000022022 0.000009688 -0.000000117 17 6 0.000026315 -0.000000834 -0.000002875 18 6 -0.000037265 0.000006327 -0.000007231 19 6 -0.026548034 0.015514244 -0.024211855 20 6 0.000076323 -0.000039039 0.000069981 21 6 -0.000062215 0.000038088 -0.000128161 22 6 0.000403327 -0.000164482 -0.000155691 23 6 -0.000764130 0.000446505 -0.000701316 24 6 -0.000074404 -0.000029403 0.000460048 25 6 -0.000117603 0.000067749 -0.000039830 26 6 0.000014900 0.000002142 0.000003510 27 6 -0.000001909 -0.000001018 -0.000001651 28 6 -0.000004690 0.000001737 0.000003332 29 6 0.000001581 -0.000000027 -0.000000274 30 6 -0.000000827 -0.000000613 -0.000000177 31 6 -0.000001338 -0.000000170 0.000000953 32 1 -0.000000408 0.000000701 0.000000578 33 1 -0.000000845 0.000000543 0.000001000 34 1 -0.000008226 -0.000011325 0.000006924 35 1 0.000004587 0.000003641 -0.000002250 36 1 0.000002860 0.000001578 -0.000002137 37 1 -0.000010778 0.000003974 -0.000010679 38 1 -0.000008432 0.000000502 0.000017763 39 1 0.000015239 -0.000004148 -0.000010533 40 1 -0.000011431 0.000004255 -0.000005408 41 1 0.000000086 0.000000578 0.000001413 42 1 0.000000300 -0.000000155 -0.000000332 43 1 0.000000138 -0.000000058 -0.000000275 44 1 -0.000008251 -0.000009918 0.000001534 45 1 0.000010280 0.000003816 0.000001976 46 1 0.000003143 0.000002496 -0.000003051 47 1 0.000003509 -0.000002236 0.000004498 48 1 -0.000004515 -0.000001286 -0.000003013 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137655 RMS 0.004665076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004958 RMS 0.002481834 Search for a local minimum. Step number 252 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312009 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 -0.00002 0.00000 -0.00002 -0.00002 3.31650 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26917 R3 2.58097 -0.00000 0.00000 -0.00000 -0.00000 2.58097 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55921 -0.00000 0.00000 -0.00000 -0.00000 2.55921 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73527 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49801 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94977 -0.00000 0.00000 -0.00000 -0.00000 2.94977 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97289 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59524 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78237 0.00005 0.00000 0.00007 0.00007 2.78244 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65638 -0.00012 0.00000 -0.00014 -0.00014 2.65624 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62249 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65426 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62451 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.64183 -0.00000 0.00000 -0.00000 -0.00000 2.64183 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86815 -0.00001 0.00000 -0.00001 -0.00001 1.86815 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10184 0.00000 0.00000 0.00001 0.00001 2.10185 A5 2.26489 -0.00000 0.00000 -0.00000 -0.00000 2.26489 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96725 0.00001 0.00000 0.00002 0.00002 1.96726 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95480 0.00000 0.00000 0.00000 0.00000 1.95480 A16 1.90926 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A17 1.85683 0.00000 0.00000 0.00000 0.00000 1.85683 A18 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A19 1.91593 -0.00000 0.00000 -0.00000 -0.00000 1.91593 A20 1.90116 0.00000 0.00000 0.00000 0.00000 1.90116 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91649 -0.00000 0.00000 -0.00000 -0.00000 1.91649 A25 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90701 A26 1.92867 0.00000 0.00000 0.00000 0.00000 1.92867 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92623 -0.00001 0.00000 -0.00001 -0.00001 1.92622 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91501 0.00000 0.00000 0.00001 0.00001 1.91502 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89432 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16306 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93160 0.00001 0.00000 0.00002 0.00002 1.93162 A43 2.11017 -0.00001 0.00000 -0.00001 -0.00001 2.11017 A44 2.24111 -0.00001 0.00000 -0.00001 -0.00001 2.24110 A45 1.98852 -0.00002 0.00000 -0.00002 -0.00002 1.98850 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21066 0.00001 0.00000 0.00001 0.00001 2.21067 A48 2.11819 0.00003 0.00000 0.00004 0.00004 2.11823 A49 2.09339 0.00004 0.00000 0.00005 0.00005 2.09344 A50 2.07161 -0.00007 0.00000 -0.00009 -0.00009 2.07152 A51 2.11035 -0.00002 0.00000 -0.00003 -0.00003 2.11032 A52 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09628 A53 2.07636 0.00003 0.00000 0.00003 0.00003 2.07640 A54 2.09346 0.00007 0.00000 0.00009 0.00009 2.09354 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09968 0.00001 0.00000 0.00001 0.00001 2.09969 A59 2.08736 -0.00002 0.00000 -0.00002 -0.00002 2.08734 A60 2.09477 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08868 -0.00003 0.00000 -0.00004 -0.00004 2.08864 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10877 -0.00002 0.00000 -0.00003 -0.00003 2.10874 A64 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A65 2.09375 0.00002 0.00000 0.00003 0.00003 2.09378 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09294 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 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0.00000 -0.00000 -0.00000 0.01296 D29 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D30 0.90385 0.00001 0.00000 0.00002 0.00002 0.90387 D31 3.02451 0.00001 0.00000 0.00001 0.00001 3.02453 D32 -1.14072 0.00001 0.00000 0.00002 0.00002 -1.14070 D33 3.03408 0.00001 0.00000 0.00001 0.00001 3.03410 D34 -1.12844 0.00001 0.00000 0.00001 0.00001 -1.12843 D35 0.98951 0.00001 0.00000 0.00001 0.00001 0.98952 D36 -1.15471 0.00001 0.00000 0.00001 0.00001 -1.15469 D37 0.96595 0.00001 0.00000 0.00001 0.00001 0.96596 D38 3.08390 0.00001 0.00000 0.00001 0.00001 3.08392 D39 -1.01855 -0.00000 0.00000 -0.00000 -0.00000 -1.01855 D40 1.10904 -0.00000 0.00000 -0.00000 -0.00000 1.10904 D41 -3.10806 -0.00000 0.00000 -0.00000 -0.00000 -3.10806 D42 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D43 -1.00760 -0.00000 0.00000 -0.00000 -0.00000 -1.00760 D44 1.05849 -0.00000 0.00000 -0.00000 -0.00000 1.05849 D45 1.04309 -0.00000 0.00000 -0.00000 -0.00000 1.04309 D46 -3.11250 -0.00000 0.00000 -0.00000 -0.00000 -3.11250 D47 -1.04642 -0.00000 0.00000 -0.00000 -0.00000 -1.04642 D48 -0.03471 0.00000 0.00000 0.00000 0.00000 -0.03471 D49 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D50 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 D51 -1.06393 0.00000 0.00000 0.00000 0.00000 -1.06393 D52 -2.13107 0.00000 0.00000 0.00000 0.00000 -2.13107 D53 1.04662 0.00000 0.00000 0.00000 0.00000 1.04662 D54 0.99805 -0.00001 0.00000 -0.00001 -0.00001 0.99804 D55 3.09698 -0.00001 0.00000 -0.00001 -0.00001 3.09698 D56 -1.08932 -0.00001 0.00000 -0.00001 -0.00001 -1.08932 D57 -1.13607 0.00000 0.00000 0.00000 0.00000 -1.13607 D58 0.96286 -0.00000 0.00000 -0.00000 -0.00000 0.96286 D59 3.05975 -0.00000 0.00000 -0.00000 -0.00000 3.05975 D60 3.07472 -0.00000 0.00000 -0.00000 -0.00000 3.07472 D61 -1.10953 -0.00000 0.00000 -0.00001 -0.00001 -1.10954 D62 0.98736 -0.00000 0.00000 -0.00000 -0.00000 0.98735 D63 2.35489 0.00000 0.00000 0.00000 0.00000 2.35489 D64 -0.79605 0.00000 0.00000 0.00000 0.00000 -0.79604 D65 -1.78716 0.00000 0.00000 0.00000 0.00000 -1.78716 D66 1.34509 0.00000 0.00000 0.00000 0.00000 1.34509 D67 0.29360 0.00000 0.00000 0.00000 0.00000 0.29361 D68 -2.85733 0.00000 0.00000 0.00000 0.00000 -2.85733 D69 -0.01299 -0.00000 0.00000 -0.00000 -0.00000 -0.01299 D70 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D71 3.10192 0.00000 0.00000 0.00000 0.00000 3.10192 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02835 D73 2.87867 0.00001 0.00000 0.00001 0.00001 2.87868 D74 -0.26349 0.00001 0.00000 0.00001 0.00001 -0.26348 D75 -0.27481 0.00001 0.00000 0.00001 0.00001 -0.27479 D76 2.86622 0.00001 0.00000 0.00001 0.00001 2.86623 D77 3.12888 0.00000 0.00000 0.00000 0.00000 3.12888 D78 -0.03393 0.00000 0.00000 0.00000 0.00000 -0.03393 D79 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D80 3.10822 0.00000 0.00000 0.00000 0.00000 3.10822 D81 -3.13208 -0.00000 0.00000 -0.00000 -0.00000 -3.13208 D82 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00315 D83 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D84 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D85 0.00650 0.00000 0.00000 0.00000 0.00000 0.00650 D86 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D87 -3.11411 0.00000 0.00000 0.00000 0.00000 -3.11411 D88 0.01743 0.00000 0.00000 0.00000 0.00000 0.01743 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D91 0.00960 -0.00000 0.00000 -0.00000 -0.00000 0.00960 D92 -3.12912 -0.00000 0.00000 -0.00000 -0.00000 -3.12912 D93 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D94 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00080 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D96 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D99 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D100 0.00427 0.00000 0.00000 0.00000 0.00000 0.00427 D101 -3.10843 -0.00000 0.00000 -0.00000 -0.00000 -3.10844 D102 0.02079 -0.00000 0.00000 -0.00000 -0.00000 0.02079 D103 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02596 0.00000 0.00000 0.00000 0.00000 -0.02596 D106 3.10588 0.00000 0.00000 0.00000 0.00000 3.10588 D107 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D108 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D109 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D110 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D111 0.01288 -0.00000 0.00000 -0.00000 -0.00000 0.01288 D112 -3.12683 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D116 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D122 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032642 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.382185D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012801 7.923755 6.659140 2 9 0 -2.049580 10.793361 2.835224 3 9 0 2.376271 9.526774 -0.064998 4 8 0 1.080646 8.396668 4.428076 5 7 0 1.117019 11.147948 5.105532 6 7 0 2.114079 10.853572 5.983721 7 7 0 2.782976 12.457973 4.518260 8 7 0 -0.512425 7.355131 6.482047 9 7 0 3.796686 4.317373 12.037942 10 6 0 3.082480 11.667346 5.589450 11 6 0 1.542399 12.097318 4.238465 12 6 0 -0.119866 10.396329 5.121932 13 6 0 -0.069557 9.166427 4.162044 14 6 0 -1.365134 8.293213 4.346117 15 6 0 -1.340703 7.064564 3.416984 16 6 0 -1.496191 7.844596 5.779529 17 6 0 -2.218528 7.247962 8.039444 18 6 0 -0.891786 7.016742 7.770456 19 6 0 3.000614 4.782702 11.311740 20 6 0 0.107035 6.452423 8.693426 21 6 0 -0.131245 6.384721 10.077047 22 6 0 0.810667 5.837204 10.936771 23 6 0 2.025648 5.348228 10.426937 24 6 0 2.278283 5.420863 9.047409 25 6 0 1.327841 5.967168 8.194608 26 6 0 0.044690 9.657206 2.719298 27 6 0 1.171856 9.351021 1.951088 28 6 0 1.279453 9.837437 0.653873 29 6 0 0.299647 10.633195 0.072556 30 6 0 -0.829754 10.947077 0.828083 31 6 0 -0.934204 10.457467 2.122138 32 1 0 4.037151 11.697128 6.095967 33 1 0 0.921880 12.481091 3.441139 34 1 0 0.968435 8.013342 5.317725 35 1 0 -2.229003 8.914616 4.098085 36 1 0 -2.764909 7.040702 8.947441 37 1 0 -1.052749 6.780884 10.490652 38 1 0 0.619376 5.792226 12.003378 39 1 0 3.216925 5.047018 8.653091 40 1 0 1.521391 6.017430 7.129702 41 1 0 1.961553 8.745522 2.374504 42 1 0 0.425696 10.993871 -0.941502 43 1 0 -1.628653 11.563347 0.431891 44 1 0 -0.947022 11.053906 4.849980 45 1 0 -0.260302 10.057443 6.148604 46 1 0 -0.443982 6.473132 3.611548 47 1 0 -2.222057 6.439346 3.583028 48 1 0 -1.329609 7.378241 2.370388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876963 0.000000 3 F 8.765033 5.440927 0.000000 4 O 4.685893 4.252015 4.810769 0.000000 5 N 5.464845 3.912464 5.563120 2.833692 0.000000 6 N 5.943477 5.220413 6.198075 3.086162 1.360883 7 N 7.663780 5.381184 5.455601 4.404573 2.199197 8 N 2.570326 5.242480 7.478262 2.800262 4.351476 9 N 9.397160 12.680981 13.252795 9.051385 10.094339 10 C 7.232646 5.889623 6.087164 4.006678 2.089735 11 C 6.635370 4.070836 5.081617 3.734164 1.354273 12 C 4.104352 3.018355 5.821603 2.433374 1.447440 13 C 4.054923 2.885803 4.896919 1.409350 2.494906 14 C 2.863805 3.000335 5.914196 2.449338 3.858407 15 C 3.747759 3.839906 5.657082 2.942743 5.056245 16 C 1.755018 4.203617 7.210006 2.961637 4.265592 17 C 1.729973 6.299389 9.590993 5.024545 5.911312 18 C 2.560548 6.321382 8.852955 4.119003 5.310742 19 C 8.226425 11.553519 12.342049 8.008237 9.087426 20 C 4.004562 7.603504 9.555682 4.787611 5.995082 21 C 4.728011 8.692533 10.909684 6.117801 6.997318 22 C 6.104976 9.918648 11.709097 6.999061 7.893111 23 C 6.798206 10.192697 11.298844 6.795023 7.923365 24 C 6.321698 9.283608 9.995202 5.623876 7.048860 25 C 5.002706 7.963800 9.054893 4.488913 6.035505 26 C 5.279721 2.385426 3.633949 2.362643 3.011031 27 C 6.458652 3.638639 2.355017 2.656046 3.630768 28 C 7.625539 4.093231 1.347701 4.044743 4.643392 29 C 7.854709 3.629993 2.357002 4.958081 5.124832 30 C 6.921516 2.353767 3.618488 4.807719 4.703917 31 C 5.596843 1.365790 4.075414 3.691052 3.685772 32 H 8.016067 6.964017 6.739914 4.734535 3.132050 33 H 6.826899 3.470611 4.810015 4.204969 2.141390 34 H 4.202102 4.795804 5.765950 0.975195 3.145292 35 H 2.855721 2.270835 6.238153 3.366147 4.147117 36 H 2.465271 7.207867 10.669412 6.087002 6.833674 37 H 4.452914 8.700530 11.433277 6.626987 7.264892 38 H 6.804191 10.779134 12.754577 8.023783 8.747096 39 H 7.145694 9.726465 9.837682 5.799534 7.363161 40 H 4.941093 7.348734 8.050467 3.626818 5.530189 41 H 6.616465 4.527151 2.594901 2.261605 3.734087 42 H 8.889242 4.520050 2.593333 6.000566 6.088373 43 H 7.344462 2.558528 4.520393 5.773877 5.436376 44 H 4.163934 2.311442 6.126453 3.369029 2.081926 45 H 3.519875 3.836872 6.770671 2.741630 2.043089 46 H 4.241574 4.673864 5.549374 2.586735 5.150011 47 H 3.505882 4.421132 6.632114 3.931038 5.969789 48 H 4.639408 3.521005 4.927560 3.328754 5.260959 6 7 8 9 10 6 N 0.000000 7 N 2.273566 0.000000 8 N 4.402947 6.383974 0.000000 9 N 9.066789 11.128459 7.659267 0.000000 10 C 1.324945 1.364640 5.684652 9.803838 0.000000 11 C 2.218026 1.321888 5.634208 11.244607 2.093296 12 C 2.437675 3.611272 3.354535 10.006212 3.476935 13 C 3.306543 4.370138 2.976464 10.024516 4.269359 14 C 4.619752 5.880619 2.483809 10.080469 5.719434 15 C 5.734129 6.877965 3.188273 10.404842 6.743127 16 C 4.704219 6.417579 1.304187 8.923204 5.967728 17 C 5.999825 8.034799 2.312522 7.794815 7.323532 18 C 5.191234 7.327186 1.385071 6.890558 6.494590 19 C 8.125835 10.252244 6.502674 1.173725 8.952632 20 C 5.544442 7.788408 2.467551 5.418279 6.758947 21 C 6.462772 8.733681 3.743130 4.852595 7.640201 22 C 7.169068 9.429839 4.888685 3.526864 8.230767 23 C 7.075224 9.275477 5.102120 2.606641 8.028039 24 C 6.239189 8.383843 4.255646 3.530797 7.184898 25 C 5.420621 7.600230 2.871564 4.856772 6.508274 26 C 4.046000 4.310309 4.446145 11.376660 4.637521 27 C 4.405403 4.340419 5.229720 11.574626 4.717365 28 C 5.489664 4.905229 6.583334 12.899790 5.564117 29 C 6.187293 5.409345 7.244773 13.974596 6.264962 30 C 5.937634 5.380709 6.705973 13.820920 6.204432 31 C 4.935661 4.853952 5.367606 12.585915 5.442409 32 H 2.102949 2.154298 6.300844 9.477641 1.081130 33 H 3.245748 2.150442 6.130238 12.199009 3.153667 34 H 3.134160 4.866872 1.995453 8.174381 4.230221 35 H 5.116399 6.152387 3.325945 10.976562 6.165513 36 H 6.864848 8.929922 3.354209 7.747402 8.177646 37 H 6.850402 9.089092 4.085416 5.655087 8.062221 38 H 8.005475 10.253796 5.848824 3.503097 9.040043 39 H 6.485205 8.497493 4.893758 3.510800 7.296075 40 H 5.005279 7.063414 2.518989 5.670800 6.060604 41 H 4.182534 4.364941 4.992561 10.786948 4.486581 42 H 7.129448 6.124489 8.320432 14.980159 7.082755 43 H 6.733100 6.079576 7.453820 14.718657 6.986130 44 H 3.270450 3.999291 4.066135 10.933912 4.142465 45 H 2.509719 4.205010 2.734455 9.170161 3.752150 46 H 5.599923 6.859570 3.003726 9.676501 6.582393 47 H 6.637077 7.883456 3.487953 10.593092 7.713354 48 H 6.082194 6.879708 4.192143 11.362632 6.944445 11 12 13 14 15 11 C 0.000000 12 C 2.537125 0.000000 13 C 3.345798 1.560953 0.000000 14 C 4.789212 2.564309 1.573183 0.000000 15 C 5.857962 3.936743 2.566857 1.540604 0.000000 16 C 5.449179 2.972885 2.529581 1.507682 2.492839 17 C 7.218606 4.777915 4.830405 3.932111 4.708646 18 C 6.649246 4.362586 4.279935 3.685043 4.376818 19 C 10.279164 8.919861 8.930909 8.938867 9.294143 20 C 7.332925 5.325547 5.284924 4.945188 5.505588 21 C 8.338098 6.375445 6.536739 6.165094 6.803045 22 C 9.197378 7.447407 7.599700 7.362255 7.917196 23 C 9.169565 7.630834 7.630033 7.559544 7.963514 24 C 8.260903 6.776116 6.588504 6.605076 6.892060 25 C 7.299030 5.581636 5.333812 5.241515 5.581316 26 C 3.241165 2.519132 1.528212 2.548454 3.021237 27 C 3.593264 3.579869 2.542343 3.645742 3.699958 28 C 4.245645 4.715294 3.818029 4.796992 4.710501 29 C 4.587253 5.072306 4.360233 5.148819 5.158592 30 C 4.310553 4.386844 3.855374 4.439165 4.694399 31 C 3.647124 3.108962 2.564297 3.133015 3.654266 32 H 3.135961 4.463363 5.197072 6.620672 7.586759 33 H 1.080766 2.873418 3.534069 4.856721 5.870147 34 H 4.262992 2.627044 1.934588 2.543205 3.137693 35 H 4.936879 2.773481 2.175019 1.092673 2.162330 36 H 8.142280 5.735068 5.889283 4.969944 5.710945 37 H 8.607503 6.539485 6.834380 6.335616 7.085208 38 H 10.044900 8.312554 8.564250 8.296196 8.898703 39 H 8.485263 7.226229 6.923871 7.076939 7.229058 40 H 6.732364 5.089167 4.610237 4.610809 4.803368 41 H 3.858054 3.821757 2.738224 3.893416 3.849322 42 H 5.412641 6.117183 5.443438 6.201576 6.128297 43 H 4.983042 5.063087 4.700005 5.107287 5.406731 44 H 2.767649 1.091125 2.192209 2.837274 4.257149 45 H 3.325575 1.090240 2.185569 2.753566 4.193607 46 H 5.997517 4.216371 2.774361 2.168134 1.091676 47 H 6.827399 4.737631 3.522142 2.180239 1.093276 48 H 5.831624 4.259498 2.827609 2.177599 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446417 0.000000 18 C 2.239294 1.373340 0.000000 19 C 7.758982 6.635125 5.716852 0.000000 20 C 3.605450 2.543388 1.472403 4.244565 0.000000 21 C 4.739512 3.042000 2.509628 3.728199 1.405620 22 C 5.995695 4.422755 3.783543 2.459359 2.430265 23 C 6.342996 5.227059 4.283952 1.432919 2.811651 24 C 5.549790 4.957378 3.771839 2.460936 2.429761 25 C 4.163231 3.773757 2.491636 3.730636 1.405226 26 C 3.876194 6.263431 5.776092 10.311563 6.779729 27 C 4.903545 7.279124 6.600949 10.575240 7.415851 28 C 6.160192 8.572509 7.957158 11.920691 8.801551 29 C 6.600823 9.015116 8.588126 12.955414 9.583076 30 C 5.881016 8.222887 7.977965 12.750619 9.107310 31 C 4.529839 6.853096 6.613917 11.494979 7.765719 32 H 6.749816 7.918693 7.000311 8.722842 7.049790 33 H 5.728195 7.641479 7.203574 11.204137 8.037122 34 H 2.513189 4.260317 3.235665 7.105983 3.817569 35 H 2.123491 4.279271 4.344697 9.821325 5.712848 36 H 3.505932 1.079790 2.212342 6.627950 2.942559 37 H 4.850031 2.754201 2.735142 4.593111 2.164025 38 H 6.886519 5.087794 4.658398 2.677275 3.413816 39 H 6.188478 5.896174 4.641159 2.680497 3.412947 40 H 3.777208 4.040896 2.689352 4.604573 2.152872 41 H 4.935774 7.197730 6.344016 9.831469 6.973258 42 H 7.667062 10.083707 9.667033 13.976793 10.656366 43 H 6.514898 8.766148 8.664245 13.630054 9.868491 44 H 3.386048 5.125877 4.983064 9.831895 6.087426 45 H 2.561315 3.911919 3.503576 8.069352 4.428005 46 H 2.772760 4.832767 4.218123 8.603240 5.111705 47 H 2.706700 4.529185 4.431429 9.473846 5.616138 48 H 3.444921 5.739803 5.429835 10.268176 6.549954 21 22 23 24 25 21 C 0.000000 22 C 1.387839 0.000000 23 C 2.418455 1.405420 0.000000 24 C 2.791953 2.428358 1.404349 0.000000 25 C 2.418028 2.793531 2.419362 1.388906 0.000000 26 C 8.054600 9.094283 9.049816 7.936027 6.726208 27 C 8.748041 9.655043 9.412297 8.187069 7.103262 28 C 10.134472 11.043533 10.780658 9.537045 8.476084 29 C 10.877731 11.886708 11.752581 10.565576 9.423201 30 C 10.336650 11.444970 11.473378 10.380570 9.149885 31 C 8.972881 10.103918 10.189933 9.145864 7.883814 32 H 7.838762 8.257257 7.944304 7.155147 6.676608 33 H 9.072490 10.016890 10.044770 9.116847 8.074123 34 H 5.149063 6.027781 5.858718 4.727281 3.548585 35 H 6.822679 8.091828 8.418762 7.551010 6.174147 36 H 2.939814 4.265041 5.291768 5.297891 4.297654 37 H 1.084980 2.135854 3.396040 3.876645 3.406047 38 H 2.150635 1.084559 2.158681 3.409932 3.878049 39 H 3.876511 3.410229 2.157868 1.084571 2.150703 40 H 3.398964 3.877033 3.402038 2.146247 1.083519 41 H 8.323603 9.115661 8.739988 7.461993 6.480313 42 H 11.956708 12.955029 12.793535 11.587443 10.466619 43 H 11.049409 12.210303 12.324064 11.279247 10.015880 44 H 7.056133 8.206855 8.514339 7.729953 6.498957 45 H 5.379425 6.471780 6.760651 6.028711 4.841351 46 H 6.473662 7.459050 7.335803 6.169812 4.939614 47 H 6.822519 7.977313 8.128507 7.151911 5.838784 48 H 7.862300 8.963174 8.960283 7.837782 6.555509 26 27 28 29 30 26 C 0.000000 27 C 1.397998 0.000000 28 C 2.413111 1.389584 0.000000 29 C 2.832455 2.435898 1.389669 0.000000 30 C 2.450533 2.795528 2.389645 1.394592 0.000000 31 C 1.398303 2.385156 2.727730 2.398760 1.387517 32 H 5.612746 5.558252 6.378067 7.168149 7.211098 33 H 3.043820 3.475641 3.858189 3.892203 3.499926 34 H 3.210516 3.628362 5.017526 5.901077 5.656604 35 H 2.760829 4.045478 5.002345 5.054945 4.096548 36 H 7.316400 8.353721 9.641673 10.052915 9.215669 37 H 8.358919 9.191225 10.561434 11.189548 10.524833 38 H 10.072858 10.677959 12.066926 12.879508 12.391920 39 H 8.156396 8.223357 9.523098 10.646195 10.602691 40 H 5.905952 6.168715 7.522456 8.520637 8.339046 41 H 2.150445 1.081449 2.148979 3.409429 3.876810 42 H 3.915776 3.409221 2.147431 1.083646 2.170202 43 H 3.415506 3.878814 3.388970 2.170863 1.083973 44 H 2.733875 3.974046 4.903499 4.955296 4.025024 45 H 3.466028 4.491019 5.710632 6.128898 5.424359 46 H 3.342640 3.694632 4.799648 5.512130 5.283245 47 H 4.029739 4.760223 5.691005 6.022522 5.463320 48 H 2.684049 3.213254 3.975082 4.304560 3.919840 31 32 33 34 35 31 C 0.000000 32 H 6.484014 0.000000 33 H 3.046287 4.167448 0.000000 34 H 4.450344 4.857258 4.846083 0.000000 35 H 2.821571 7.141330 4.804101 3.538846 0.000000 36 H 7.849238 8.722455 8.573774 5.297049 5.226376 37 H 9.141299 8.330054 9.278316 5.688876 6.841148 38 H 11.037074 9.024775 10.869423 7.053592 8.964165 39 H 9.442361 7.171863 9.364674 4.997945 8.084833 40 H 7.128785 6.297350 7.466178 2.751851 5.625820 41 H 3.373403 5.183567 4.021580 3.191383 4.534324 42 H 3.394546 7.941231 4.654629 6.953851 6.063676 43 H 2.135922 8.012552 4.050068 6.574099 4.562584 44 H 2.792316 5.177664 2.741256 3.623920 2.604877 45 H 4.102023 4.599939 3.821255 2.525570 3.063734 46 H 4.281774 7.317310 6.163618 2.697816 3.063310 47 H 4.465206 8.552007 6.812279 3.958014 2.528299 48 H 3.114419 7.831656 5.679330 3.790931 2.480785 36 37 38 39 40 36 H 0.000000 37 H 2.319589 0.000000 38 H 4.727666 2.462069 0.000000 39 H 6.312190 4.961152 4.304302 0.000000 40 H 4.766931 4.301748 4.961559 2.477347 0.000000 41 H 8.273413 8.877932 10.160641 7.394292 5.499831 42 H 11.117495 12.273109 13.952224 11.628080 9.545148 43 H 9.708758 11.152681 13.124739 11.555531 9.248818 44 H 6.016619 7.077222 9.017205 8.239224 6.054443 45 H 4.817393 5.497017 7.296868 6.593021 4.523128 46 H 5.846417 6.912841 8.486293 6.391650 4.055584 47 H 5.425241 7.014214 8.910376 7.564829 5.174004 48 H 6.740300 8.146911 9.955325 8.098020 5.712362 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462783 5.952246 4.499296 0.000000 45 H 4.571828 7.184504 6.068026 1.775091 0.000000 46 H 3.532795 6.474851 6.117512 4.771819 4.395188 47 H 4.927634 6.944470 6.044599 4.952277 4.849875 48 H 3.563878 5.207926 4.621938 4.450310 4.753573 46 47 48 46 H 0.000000 47 H 1.778625 0.000000 48 H 1.773143 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319365 0.0726993 0.0650428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9641610317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9055292711 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000520 -0.000241 0.000368 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157214 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000386 -0.000009620 0.000010561 2 9 -0.000000858 -0.000000493 0.000001862 3 9 -0.000002183 0.000001059 0.000002420 4 8 -0.000004152 -0.000003037 0.000017661 5 7 -0.000006814 0.000005304 -0.000007568 6 7 0.000004596 -0.000008571 -0.000005457 7 7 -0.000003469 -0.000001374 -0.000000122 8 7 0.000001009 -0.000011072 -0.000004517 9 7 -0.015867828 0.009273493 -0.014472415 10 6 0.000000449 -0.000000087 0.000001250 11 6 -0.000003331 0.000009508 0.000004117 12 6 0.000001088 0.000003058 -0.000001896 13 6 0.000005636 -0.000004754 0.000002405 14 6 -0.000006821 0.000003476 -0.000007852 15 6 -0.000002320 -0.000001697 -0.000000229 16 6 0.000009475 0.000000606 0.000001421 17 6 -0.000012316 0.000011080 0.000004638 18 6 0.000021262 -0.000008220 0.000002620 19 6 0.015522527 -0.009071998 0.014159351 20 6 -0.000044177 0.000025380 -0.000040571 21 6 0.000030215 -0.000035965 0.000072597 22 6 -0.000235926 0.000097812 0.000091301 23 6 0.000446545 -0.000261474 0.000410353 24 6 0.000043340 0.000017098 -0.000268687 25 6 0.000075574 -0.000023786 0.000025546 26 6 0.000011729 0.000001605 0.000000407 27 6 -0.000000448 -0.000002945 -0.000000280 28 6 0.000003531 -0.000000268 -0.000001552 29 6 -0.000000098 0.000000534 0.000000389 30 6 0.000000115 -0.000000990 -0.000000553 31 6 0.000001154 -0.000000435 -0.000000887 32 1 -0.000000732 0.000000634 0.000000627 33 1 -0.000000700 0.000001149 0.000000732 34 1 0.000000092 -0.000001575 -0.000008149 35 1 0.000003944 0.000005092 -0.000001978 36 1 -0.000001472 0.000002674 0.000001860 37 1 0.000004388 -0.000006107 0.000006049 38 1 0.000004031 -0.000000764 -0.000010453 39 1 -0.000008640 0.000003334 0.000006606 40 1 0.000006501 -0.000003890 0.000003302 41 1 0.000000960 0.000000936 -0.000000141 42 1 0.000000268 -0.000000226 0.000000069 43 1 0.000000328 -0.000000130 -0.000000107 44 1 -0.000008956 -0.000010269 0.000001046 45 1 0.000011349 0.000006511 0.000004230 46 1 0.000003178 0.000002740 -0.000004033 47 1 0.000003123 -0.000003722 0.000002701 48 1 -0.000004780 0.000000384 0.000001324 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867828 RMS 0.002727916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393009 RMS 0.001451261 Search for a local minimum. Step number 253 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311986 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00001 0.00000 0.00002 0.00002 3.31652 R2 3.26917 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58097 0.00000 0.00000 0.00000 0.00000 2.58097 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55921 0.00000 0.00000 0.00000 0.00000 2.55921 R9 2.73527 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57880 0.00000 0.00000 0.00000 0.00000 2.57880 R12 2.49801 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94977 0.00000 0.00000 0.00000 0.00000 2.94977 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06026 R21 2.97289 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59524 0.00001 0.00000 0.00002 0.00002 2.59525 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78244 -0.00003 0.00000 -0.00007 -0.00007 2.78237 R32 2.70782 -0.00051 0.00000 -0.00109 -0.00109 2.70674 R33 2.65624 0.00007 0.00000 0.00015 0.00015 2.65638 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62248 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65426 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62451 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64183 0.00000 0.00000 0.00000 0.00000 2.64183 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86815 0.00000 0.00000 0.00001 0.00001 1.86815 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A5 2.26489 0.00000 0.00000 0.00000 0.00000 2.26489 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96726 -0.00001 0.00000 -0.00001 -0.00001 1.96725 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01420 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95480 0.00000 0.00000 0.00000 0.00000 1.95480 A16 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A17 1.85683 -0.00000 0.00000 -0.00000 -0.00000 1.85683 A18 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A19 1.91593 0.00000 0.00000 0.00000 0.00000 1.91593 A20 1.90116 0.00000 0.00000 0.00000 0.00000 1.90116 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92502 0.00000 0.00000 0.00000 0.00000 1.92502 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91649 -0.00000 0.00000 -0.00000 -0.00000 1.91649 A25 1.90701 0.00000 0.00000 0.00000 0.00000 1.90702 A26 1.92867 -0.00000 0.00000 -0.00001 -0.00001 1.92867 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92622 0.00000 0.00000 0.00001 0.00001 1.92623 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91502 -0.00000 0.00000 -0.00001 -0.00001 1.91501 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89432 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16306 A42 1.93162 -0.00001 0.00000 -0.00002 -0.00002 1.93160 A43 2.11017 0.00000 0.00000 0.00001 0.00001 2.11017 A44 2.24110 0.00000 0.00000 0.00001 0.00001 2.24111 A45 1.98850 0.00001 0.00000 0.00002 0.00002 1.98852 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21067 -0.00001 0.00000 -0.00001 -0.00001 2.21066 A48 2.11823 -0.00002 0.00000 -0.00004 -0.00004 2.11819 A49 2.09344 -0.00002 0.00000 -0.00005 -0.00005 2.09339 A50 2.07152 0.00004 0.00000 0.00009 0.00009 2.07161 A51 2.11032 0.00001 0.00000 0.00003 0.00003 2.11035 A52 2.09628 0.00000 0.00000 0.00000 0.00000 2.09629 A53 2.07640 -0.00002 0.00000 -0.00003 -0.00003 2.07636 A54 2.09354 -0.00004 0.00000 -0.00009 -0.00009 2.09346 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09969 -0.00000 0.00000 -0.00001 -0.00001 2.09968 A59 2.08734 0.00001 0.00000 0.00002 0.00002 2.08736 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09477 A61 2.08864 0.00002 0.00000 0.00004 0.00004 2.08868 A62 2.09969 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10874 0.00001 0.00000 0.00003 0.00003 2.10877 A64 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A65 2.09378 -0.00001 0.00000 -0.00003 -0.00003 2.09375 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13487 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A70 2.09005 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07176 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07922 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13964 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14453 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D2 3.13272 -0.00000 0.00000 -0.00000 -0.00000 3.13272 D3 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D4 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D5 1.16511 0.00000 0.00000 0.00001 0.00001 1.16512 D6 -0.95044 0.00000 0.00000 0.00000 0.00000 -0.95044 D7 -3.04914 0.00000 0.00000 0.00001 0.00001 -3.04913 D8 0.01100 0.00000 0.00000 0.00000 0.00000 0.01100 D9 3.06136 -0.00000 0.00000 -0.00000 -0.00000 3.06136 D10 -0.01337 -0.00000 0.00000 -0.00000 -0.00000 -0.01337 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-1.04642 D48 -0.03471 0.00000 0.00000 0.00000 0.00000 -0.03470 D49 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D50 2.04156 0.00000 0.00000 0.00000 0.00000 2.04157 D51 -1.06393 0.00000 0.00000 0.00000 0.00000 -1.06393 D52 -2.13107 0.00000 0.00000 0.00000 0.00000 -2.13107 D53 1.04662 -0.00000 0.00000 -0.00000 -0.00000 1.04662 D54 0.99804 -0.00000 0.00000 -0.00000 -0.00000 0.99804 D55 3.09698 -0.00000 0.00000 -0.00000 -0.00000 3.09697 D56 -1.08932 -0.00000 0.00000 -0.00000 -0.00000 -1.08933 D57 -1.13607 -0.00001 0.00000 -0.00001 -0.00001 -1.13609 D58 0.96286 -0.00001 0.00000 -0.00001 -0.00001 0.96285 D59 3.05975 -0.00001 0.00000 -0.00001 -0.00001 3.05973 D60 3.07472 -0.00000 0.00000 -0.00001 -0.00001 3.07471 D61 -1.10954 -0.00000 0.00000 -0.00001 -0.00001 -1.10954 D62 0.98735 -0.00000 0.00000 -0.00001 -0.00001 0.98734 D63 2.35489 0.00000 0.00000 0.00001 0.00001 2.35490 D64 -0.79604 0.00000 0.00000 0.00000 0.00000 -0.79604 D65 -1.78716 0.00000 0.00000 0.00001 0.00001 -1.78715 D66 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-0.00000 -3.13899 D85 0.00650 -0.00000 0.00000 -0.00000 -0.00000 0.00650 D86 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D87 -3.11411 -0.00000 0.00000 -0.00000 -0.00000 -3.11411 D88 0.01743 -0.00000 0.00000 -0.00000 -0.00000 0.01743 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D91 0.00960 0.00000 0.00000 0.00000 0.00000 0.00960 D92 -3.12912 -0.00000 0.00000 -0.00000 -0.00000 -3.12912 D93 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D94 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D96 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D99 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D100 0.00427 -0.00000 0.00000 -0.00000 -0.00000 0.00427 D101 -3.10844 -0.00000 0.00000 -0.00000 -0.00000 -3.10844 D102 0.02079 -0.00000 0.00000 -0.00000 -0.00000 0.02079 D103 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02596 0.00000 0.00000 0.00000 0.00000 -0.02596 D106 3.10588 0.00000 0.00000 0.00000 0.00000 3.10588 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D111 0.01288 0.00000 0.00000 0.00000 0.00000 0.01289 D112 -3.12683 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D113 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D116 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D122 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032668 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.633406D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012254 7.923310 6.659758 2 9 0 -2.049491 10.792982 2.835824 3 9 0 2.376169 9.526688 -0.064814 4 8 0 1.081024 8.396493 4.428382 5 7 0 1.117266 11.147788 5.105822 6 7 0 2.114442 10.853466 5.983901 7 7 0 2.783063 12.457942 4.518396 8 7 0 -0.511851 7.354834 6.482487 9 7 0 3.779399 4.327992 12.021340 10 6 0 3.082742 11.667318 5.589541 11 6 0 1.542484 12.097205 4.238726 12 6 0 -0.119556 10.396076 5.122344 13 6 0 -0.069251 9.166180 4.162449 14 6 0 -1.364763 8.292885 4.346625 15 6 0 -1.340336 7.064241 3.417486 16 6 0 -1.495687 7.844247 5.780044 17 6 0 -2.217871 7.247557 8.040000 18 6 0 -0.891125 7.016417 7.770913 19 6 0 3.001210 4.782800 11.311557 20 6 0 0.107761 6.452159 8.693793 21 6 0 -0.130511 6.384420 10.077492 22 6 0 0.811369 5.836997 10.937181 23 6 0 2.026549 5.348054 10.427174 24 6 0 2.279160 5.420754 9.047415 25 6 0 1.328622 5.967001 8.194809 26 6 0 0.044841 9.656966 2.719694 27 6 0 1.171955 9.350852 1.951380 28 6 0 1.279400 9.837279 0.654157 29 6 0 0.299488 10.632975 0.072932 30 6 0 -0.829862 10.946783 0.828565 31 6 0 -0.934159 10.457164 2.122627 32 1 0 4.037465 11.697161 6.095955 33 1 0 0.921852 12.480949 3.441474 34 1 0 0.968916 8.013155 5.318030 35 1 0 -2.228689 8.914242 4.098666 36 1 0 -2.764184 7.040261 8.948033 37 1 0 -1.052034 6.780508 10.491114 38 1 0 0.620114 5.791984 12.003781 39 1 0 3.217790 5.047002 8.653014 40 1 0 1.522070 6.017330 7.129890 41 1 0 1.961731 8.745404 2.374721 42 1 0 0.425420 10.993660 -0.941137 43 1 0 -1.628838 11.563002 0.432448 44 1 0 -0.946790 11.053591 4.850476 45 1 0 -0.259862 10.057179 6.149031 46 1 0 -0.443562 6.472864 3.611970 47 1 0 -2.221637 6.438966 3.583600 48 1 0 -1.329351 7.377926 2.370893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876926 0.000000 3 F 8.765033 5.440925 0.000000 4 O 4.685922 4.252002 4.810774 0.000000 5 N 5.464880 3.912433 5.563118 2.833701 0.000000 6 N 5.943536 5.220382 6.198048 3.086149 1.360885 7 N 7.663812 5.381144 5.455605 4.404589 2.199193 8 N 2.570332 5.242457 7.478286 2.800295 4.351520 9 N 9.370135 12.654871 13.231426 9.027012 10.070797 10 C 7.232699 5.889587 6.087140 4.006677 2.089734 11 C 6.635393 4.070801 5.081639 3.734191 1.354274 12 C 4.104378 3.018337 5.821605 2.433374 1.447436 13 C 4.054941 2.885787 4.896917 1.409351 2.494904 14 C 2.863808 3.000309 5.914190 2.449346 3.858409 15 C 3.747752 3.839888 5.657072 2.942752 5.056248 16 C 1.755029 4.203590 7.210010 2.961656 4.265616 17 C 1.729958 6.299353 9.591020 5.024595 5.911374 18 C 2.560529 6.321341 8.852982 4.119041 5.310797 19 C 8.225801 11.552919 12.341676 8.007746 9.086994 20 C 4.004507 7.603439 9.555711 4.787631 5.995129 21 C 4.727952 8.692506 10.909797 6.117901 6.997437 22 C 6.104846 9.918584 11.709241 6.999157 7.893213 23 C 6.798155 10.192642 11.298895 6.795036 7.923415 24 C 6.321611 9.283422 9.995039 5.623701 7.048763 25 C 5.002673 7.963697 9.054838 4.488843 6.035483 26 C 5.279725 2.385423 3.633944 2.362643 3.011022 27 C 6.458662 3.638639 2.355013 2.656051 3.630768 28 C 7.625538 4.093233 1.347697 4.044748 4.643387 29 C 7.854692 3.629996 2.357000 4.958083 5.124819 30 C 6.921491 2.353771 3.618485 4.807717 4.703897 31 C 5.596825 1.365792 4.075409 3.691047 3.685751 32 H 8.016131 6.963980 6.739877 4.734528 3.132049 33 H 6.826904 3.470579 4.810068 4.205009 2.141392 34 H 4.202146 4.795787 5.765947 0.975187 3.145308 35 H 2.855716 2.270803 6.238139 3.366151 4.147108 36 H 2.465262 7.207830 10.669440 6.087055 6.833741 37 H 4.452836 8.700479 11.433359 6.627071 7.265010 38 H 6.804060 10.779063 12.754714 8.023876 8.747207 39 H 7.145605 9.726265 9.837501 5.799343 7.363040 40 H 4.941041 7.348599 8.050394 3.626719 5.530128 41 H 6.616488 4.527151 2.594898 2.261616 3.734097 42 H 8.889221 4.520054 2.593332 6.000569 6.088359 43 H 7.344426 2.558534 4.520390 5.773874 5.436352 44 H 4.163928 2.311426 6.126465 3.369030 2.081923 45 H 3.519929 3.836863 6.770669 2.741621 2.043084 46 H 4.241578 4.673846 5.549366 2.586743 5.150019 47 H 3.505867 4.421115 6.632101 3.931047 5.969794 48 H 4.639394 3.520990 4.927547 3.328760 5.260953 6 7 8 9 10 6 N 0.000000 7 N 2.273566 0.000000 8 N 4.403003 6.384029 0.000000 9 N 9.044588 11.107788 7.632528 0.000000 10 C 1.324944 1.364642 5.684713 9.783613 0.000000 11 C 2.218030 1.321885 5.634256 11.222012 2.093298 12 C 2.437670 3.611265 3.354556 9.980964 3.476929 13 C 3.306530 4.370136 2.976483 9.999118 4.269349 14 C 4.619753 5.880618 2.483809 10.054056 5.719435 15 C 5.734127 6.877967 3.188270 10.379068 6.743127 16 C 4.704252 6.417604 1.304180 8.896312 5.967761 17 C 5.999922 8.034871 2.312544 7.768023 7.323628 18 C 5.191319 7.327258 1.385068 6.863495 6.494681 19 C 8.125470 10.251948 6.502067 1.147266 8.952357 20 C 5.544528 7.788493 2.467512 5.391250 6.759052 21 C 6.462947 8.733850 3.743151 4.826473 7.640400 22 C 7.169236 9.430021 4.888664 3.501671 8.230980 23 C 7.075307 9.275586 5.102077 2.579608 8.028159 24 C 6.239119 8.383790 4.255498 3.505578 7.184858 25 C 5.420624 7.600245 2.871492 4.830631 6.508300 26 C 4.045975 4.310297 4.446159 11.351895 4.637497 27 C 4.405378 4.340420 5.229745 11.551277 4.717344 28 C 5.489637 4.905224 6.583354 12.876921 5.564091 29 C 6.187263 5.409324 7.244783 13.950880 6.264929 30 C 5.937603 5.380677 6.705973 13.796083 6.204396 31 C 4.935632 4.853922 5.367605 12.560609 5.442376 32 H 2.102948 2.154299 6.300911 9.459463 1.081130 33 H 3.245752 2.150441 6.130279 12.175812 3.153670 34 H 3.134164 4.866896 1.995500 8.149455 4.230234 35 H 5.116394 6.152368 3.325942 10.949866 6.165503 36 H 6.864955 8.930000 3.354232 7.721405 8.177754 37 H 6.850586 9.089257 4.085430 5.630202 8.062425 38 H 8.005659 10.253991 5.848805 3.482049 9.040274 39 H 6.485103 8.497416 4.893618 3.489699 7.296004 40 H 5.005239 7.063391 2.518905 5.645855 6.060589 41 H 4.182515 4.364959 4.992599 10.764512 4.486570 42 H 7.129418 6.124467 8.320441 14.956809 7.082720 43 H 6.733069 6.079536 7.453812 14.693428 6.986092 44 H 3.270450 3.999285 4.066133 10.908338 4.142464 45 H 2.509714 4.205000 2.734477 9.144574 3.752143 46 H 5.599921 6.859583 3.003732 9.651496 6.582397 47 H 6.637081 7.883460 3.487941 10.567124 7.713358 48 H 6.082181 6.879700 4.192142 11.337220 6.944432 11 12 13 14 15 11 C 0.000000 12 C 2.537123 0.000000 13 C 3.345806 1.560953 0.000000 14 C 4.789215 2.564312 1.573187 0.000000 15 C 5.857970 3.936746 2.566861 1.540605 0.000000 16 C 5.449201 2.972901 2.529593 1.507682 2.492835 17 C 7.218659 4.777952 4.830434 3.932115 4.708643 18 C 6.649301 4.362606 4.279950 3.685031 4.376803 19 C 10.278781 8.919328 8.930370 8.938272 9.293566 20 C 7.332981 5.325543 5.284915 4.945146 5.505547 21 C 8.338226 6.375500 6.536795 6.165100 6.803052 22 C 9.197502 7.447426 7.599734 7.362226 7.917183 23 C 9.169638 7.630827 7.630023 7.559505 7.963476 24 C 8.260821 6.775976 6.588334 6.604903 6.891872 25 C 7.299023 5.581574 5.333735 5.241430 5.581227 26 C 3.241167 2.519134 1.528211 2.548451 3.021233 27 C 3.593285 3.579875 2.542346 3.645742 3.699955 28 C 4.245659 4.715297 3.818029 4.796986 4.710493 29 C 4.587248 5.072304 4.360229 5.148806 5.158578 30 C 4.310534 4.386838 3.855367 4.439149 4.694383 31 C 3.647104 3.108956 2.564289 3.133000 3.654253 32 H 3.135963 4.463357 5.197060 6.620673 7.586757 33 H 1.080766 2.873421 3.534088 4.856725 5.870161 34 H 4.263021 2.627048 1.934587 2.543214 3.137698 35 H 4.936863 2.773480 2.175020 1.092673 2.162333 36 H 8.142337 5.735107 5.889313 4.969950 5.710943 37 H 8.607622 6.539537 6.834420 6.335600 7.085185 38 H 10.045031 8.312578 8.564281 8.296161 8.898678 39 H 8.485160 7.226071 6.923687 7.076761 7.228867 40 H 6.732320 5.089067 4.610127 4.610697 4.803263 41 H 3.858089 3.821767 2.738232 3.893424 3.849327 42 H 5.412636 6.117181 5.443434 6.201562 6.128280 43 H 4.983012 5.063079 4.699997 5.107268 5.406712 44 H 2.767644 1.091125 2.192208 2.837263 4.257141 45 H 3.325571 1.090240 2.185571 2.753581 4.193619 46 H 5.997534 4.216373 2.774363 2.168135 1.091675 47 H 6.827406 4.737636 3.522148 2.180242 1.093277 48 H 5.831623 4.259497 2.827609 2.177596 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446425 0.000000 18 C 2.239276 1.373350 0.000000 19 C 7.758362 6.634526 5.716248 0.000000 20 C 3.605397 2.543358 1.472369 4.243996 0.000000 21 C 4.739500 3.041949 2.509634 3.727705 1.405697 22 C 5.995634 4.422628 3.783487 2.459043 2.430283 23 C 6.342945 5.227027 4.283921 1.432344 2.811655 24 C 5.549640 4.957357 3.771778 2.460626 2.429778 25 C 4.163156 3.773779 2.491634 3.730148 1.405300 26 C 3.876198 6.263448 5.776101 10.311049 6.779721 27 C 4.903554 7.279153 6.600974 10.574790 7.415866 28 C 6.160195 8.572529 7.957177 11.920259 8.801564 29 C 6.600816 9.015116 8.588129 12.954943 9.583070 30 C 5.881003 8.222873 7.977952 12.750095 9.107283 31 C 4.529828 6.853087 6.613903 11.494432 7.765687 32 H 6.749853 7.918808 7.000417 8.722655 7.049921 33 H 5.728211 7.641511 7.203612 11.203724 8.037158 34 H 2.513216 4.260385 3.235719 7.105475 3.817601 35 H 2.123491 4.279261 4.344676 9.820716 5.712797 36 H 3.505943 1.079793 2.212358 6.627378 2.942544 37 H 4.850005 2.754137 2.735149 4.592685 2.164093 38 H 6.886458 5.087672 4.658353 2.677172 3.413847 39 H 6.188328 5.896155 4.641108 2.680403 3.412977 40 H 3.777111 4.040906 2.689349 4.604156 2.152938 41 H 4.935793 7.197779 6.344058 9.831063 6.973296 42 H 7.667054 10.083705 9.667035 13.976337 10.656361 43 H 6.514879 8.766121 8.664221 13.629509 9.868451 44 H 3.386041 5.125876 4.983053 9.831332 6.087392 45 H 2.561344 3.911974 3.503602 8.068789 4.427995 46 H 2.772761 4.832781 4.218124 8.602698 5.111684 47 H 2.706692 4.529165 4.431399 9.473243 5.616079 48 H 3.444914 5.739795 5.429820 10.267615 6.549917 21 22 23 24 25 21 C 0.000000 22 C 1.387759 0.000000 23 C 2.418520 1.405643 0.000000 24 C 2.792173 2.428762 1.404576 0.000000 25 C 2.418223 2.793753 2.419432 1.388828 0.000000 26 C 8.054657 9.094329 9.049815 7.935850 6.726130 27 C 8.748134 9.655145 9.412323 8.186897 7.103197 28 C 10.134562 11.043636 10.780689 9.536875 8.476020 29 C 10.877791 11.886771 11.752594 10.565400 9.423126 30 C 10.336678 11.444985 11.473367 10.380391 9.149800 31 C 8.972902 10.103919 10.189912 9.145683 7.883726 32 H 7.838997 8.257523 7.944458 7.155140 6.676657 33 H 9.072589 10.016982 10.044827 9.116754 8.074105 34 H 5.149175 6.027881 5.858729 4.727112 3.548520 35 H 6.822662 8.091766 8.418715 7.550846 6.174065 36 H 2.939734 4.264872 5.291743 5.297924 4.297708 37 H 1.084976 2.135758 3.396128 3.876861 3.406220 38 H 2.150583 1.084546 2.158894 3.410330 3.878258 39 H 3.876719 3.410626 2.158086 1.084559 2.150652 40 H 3.399138 3.877251 3.402133 2.146156 1.083516 41 H 8.323726 9.115804 8.740034 7.461830 6.480261 42 H 11.956770 12.955098 12.793553 11.587269 10.466546 43 H 11.049415 12.210289 12.324041 11.279065 10.015790 44 H 7.056144 8.206824 8.514309 7.729806 6.498881 45 H 5.379471 6.471774 6.760625 6.028574 4.841286 46 H 6.473700 7.459081 7.335779 6.169620 4.939529 47 H 6.822493 7.977258 8.128449 7.151727 5.838693 48 H 7.862312 8.963172 8.960252 7.837590 6.555420 26 27 28 29 30 26 C 0.000000 27 C 1.397998 0.000000 28 C 2.413109 1.389584 0.000000 29 C 2.832452 2.435899 1.389670 0.000000 30 C 2.450531 2.795529 2.389646 1.394592 0.000000 31 C 1.398301 2.385157 2.727730 2.398759 1.387517 32 H 5.612716 5.558220 6.378029 7.168107 7.211057 33 H 3.043845 3.475692 3.858234 3.892225 3.499923 34 H 3.210511 3.628359 5.017523 5.901071 5.656596 35 H 2.760822 4.045472 5.002332 5.054924 4.096523 36 H 7.316418 8.353752 9.641694 10.052915 9.215654 37 H 8.358954 9.191293 10.561494 11.189577 10.524831 38 H 10.072899 10.678054 12.067023 12.879563 12.391926 39 H 8.156204 8.223166 9.522910 10.646003 10.602495 40 H 5.905844 6.168624 7.522368 8.520537 8.338933 41 H 2.150447 1.081449 2.148978 3.409429 3.876811 42 H 3.915773 3.409221 2.147432 1.083646 2.170202 43 H 3.415504 3.878815 3.388971 2.170863 1.083973 44 H 2.733885 3.974061 4.903513 4.955305 4.025028 45 H 3.466030 4.491021 5.710633 6.128897 5.424357 46 H 3.342634 3.694628 4.799640 5.512117 5.283231 47 H 4.029736 4.760220 5.690995 6.022505 5.463302 48 H 2.684043 3.213248 3.975070 4.304542 3.919822 31 32 33 34 35 31 C 0.000000 32 H 6.483978 0.000000 33 H 3.046282 4.167450 0.000000 34 H 4.450334 4.857269 4.846118 0.000000 35 H 2.821550 7.141322 4.804082 3.538854 0.000000 36 H 7.849228 8.722585 8.573805 5.297120 5.226368 37 H 9.141294 8.330300 9.278398 5.688977 6.841106 38 H 11.037068 9.025065 10.869517 7.053689 8.964096 39 H 9.442165 7.171822 9.364563 4.997761 8.084662 40 H 7.128666 6.297358 7.466127 2.751751 5.625710 41 H 3.373404 5.183543 4.021642 3.191385 4.534326 42 H 3.394545 7.941187 4.654648 6.953846 6.063653 43 H 2.135922 8.012509 4.050047 6.574090 4.562555 44 H 2.792319 5.177663 2.741252 3.623919 2.604860 45 H 4.102022 4.599932 3.821253 2.525569 3.063752 46 H 4.281761 7.317312 6.163644 2.697819 3.063312 47 H 4.465194 8.552011 6.812289 3.958023 2.528307 48 H 3.114405 7.831640 5.679339 3.790932 2.480781 36 37 38 39 40 36 H 0.000000 37 H 2.319488 0.000000 38 H 4.727500 2.461995 0.000000 39 H 6.312220 4.961356 4.304714 0.000000 40 H 4.766970 4.301892 4.961765 2.477278 0.000000 41 H 8.273465 8.878031 10.160779 7.394107 5.499757 42 H 11.117492 12.273137 13.952284 11.627889 9.545050 43 H 9.708727 11.152655 13.124716 11.555335 9.248699 44 H 6.016619 7.077225 9.017176 8.239061 6.054331 45 H 4.817451 5.497072 7.296872 6.592865 4.523025 46 H 5.846434 6.912851 8.486312 6.391455 4.055488 47 H 5.425224 7.014155 8.910307 7.564647 5.173905 48 H 6.740292 8.146890 9.955308 8.097824 5.712257 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960189 2.535914 0.000000 44 H 4.462801 5.952255 4.499296 0.000000 45 H 4.571832 7.184503 6.068024 1.775092 0.000000 46 H 3.532798 6.474837 6.117496 4.771813 4.395195 47 H 4.927638 6.944451 6.044577 4.952269 4.849893 48 H 3.563879 5.207907 4.621917 4.450303 4.753581 46 47 48 46 H 0.000000 47 H 1.778624 0.000000 48 H 1.773143 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320779 0.0727514 0.0650936 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8354311652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7767851975 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000550 0.000233 -0.000354 Rot= 1.000000 -0.000001 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120217 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001969 0.000005927 -0.000021939 2 9 0.000001920 0.000001434 -0.000003249 3 9 0.000005331 -0.000000642 -0.000003335 4 8 0.000000492 0.000006372 0.000004409 5 7 -0.000000078 0.000007883 -0.000007000 6 7 0.000003173 -0.000003975 -0.000009992 7 7 0.000004804 0.000002816 0.000000224 8 7 -0.000006997 -0.000000126 0.000000877 9 7 0.027137627 -0.015856435 0.024749019 10 6 -0.000002121 0.000000635 -0.000001123 11 6 -0.000006704 0.000003601 0.000008503 12 6 -0.000005205 -0.000001188 0.000000111 13 6 0.000000975 -0.000013692 0.000004701 14 6 -0.000005793 -0.000000487 -0.000004854 15 6 -0.000000638 0.000003973 -0.000002943 16 6 -0.000022027 0.000009588 -0.000000150 17 6 0.000026314 -0.000000825 -0.000002868 18 6 -0.000037271 0.000006323 -0.000007235 19 6 -0.026548007 0.015514338 -0.024211833 20 6 0.000076322 -0.000039045 0.000069983 21 6 -0.000062187 0.000038155 -0.000128150 22 6 0.000403334 -0.000164473 -0.000155690 23 6 -0.000764128 0.000446516 -0.000701315 24 6 -0.000074408 -0.000029413 0.000460047 25 6 -0.000117642 0.000067658 -0.000039842 26 6 0.000014719 0.000002050 0.000003465 27 6 -0.000001858 -0.000000923 -0.000001613 28 6 -0.000004688 0.000001739 0.000003333 29 6 0.000001568 -0.000000051 -0.000000284 30 6 -0.000000810 -0.000000582 -0.000000165 31 6 -0.000001349 -0.000000184 0.000000947 32 1 -0.000000406 0.000000697 0.000000574 33 1 -0.000000820 0.000000493 0.000000957 34 1 -0.000008133 -0.000011162 0.000007004 35 1 0.000004548 0.000003587 -0.000002246 36 1 0.000002848 0.000001515 -0.000002158 37 1 -0.000010767 0.000003999 -0.000010679 38 1 -0.000008431 0.000000502 0.000017763 39 1 0.000015240 -0.000004148 -0.000010533 40 1 -0.000011428 0.000004267 -0.000005408 41 1 0.000000076 0.000000558 0.000001404 42 1 0.000000312 -0.000000134 -0.000000323 43 1 0.000000133 -0.000000066 -0.000000278 44 1 -0.000008156 -0.000009805 0.000001518 45 1 0.000010151 0.000003753 0.000001936 46 1 0.000003125 0.000002477 -0.000003027 47 1 0.000003489 -0.000002216 0.000004471 48 1 -0.000004479 -0.000001285 -0.000003013 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137627 RMS 0.004665076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004965 RMS 0.002481834 Search for a local minimum. Step number 254 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312009 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 -0.00002 0.00000 -0.00002 -0.00002 3.31650 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26917 R3 2.58097 -0.00000 0.00000 -0.00000 -0.00000 2.58097 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55921 -0.00000 0.00000 -0.00000 -0.00000 2.55921 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73527 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49801 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94977 -0.00000 0.00000 -0.00000 -0.00000 2.94977 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97289 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59525 -0.00001 0.00000 -0.00002 -0.00002 2.59524 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78237 0.00005 0.00000 0.00007 0.00007 2.78244 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65638 -0.00012 0.00000 -0.00014 -0.00014 2.65624 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62248 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65426 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62451 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.64183 -0.00000 0.00000 -0.00000 -0.00000 2.64183 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86815 -0.00001 0.00000 -0.00001 -0.00001 1.86814 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10184 0.00000 0.00000 0.00001 0.00001 2.10185 A5 2.26489 -0.00000 0.00000 -0.00000 -0.00000 2.26488 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96725 0.00001 0.00000 0.00002 0.00002 1.96726 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95480 0.00000 0.00000 0.00000 0.00000 1.95480 A16 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A17 1.85683 0.00000 0.00000 0.00000 0.00000 1.85684 A18 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A19 1.91593 -0.00000 0.00000 -0.00000 -0.00000 1.91593 A20 1.90116 0.00000 0.00000 0.00000 0.00000 1.90116 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91649 -0.00000 0.00000 -0.00000 -0.00000 1.91649 A25 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A26 1.92867 0.00000 0.00000 0.00000 0.00000 1.92867 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92623 -0.00001 0.00000 -0.00001 -0.00001 1.92622 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91501 0.00000 0.00000 0.00001 0.00001 1.91502 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89432 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16306 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93160 0.00001 0.00000 0.00002 0.00002 1.93162 A43 2.11017 -0.00001 0.00000 -0.00001 -0.00001 2.11017 A44 2.24111 -0.00001 0.00000 -0.00001 -0.00001 2.24110 A45 1.98852 -0.00002 0.00000 -0.00002 -0.00002 1.98850 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21066 0.00001 0.00000 0.00001 0.00001 2.21067 A48 2.11819 0.00003 0.00000 0.00004 0.00004 2.11823 A49 2.09339 0.00004 0.00000 0.00005 0.00005 2.09344 A50 2.07161 -0.00007 0.00000 -0.00009 -0.00009 2.07152 A51 2.11035 -0.00002 0.00000 -0.00003 -0.00003 2.11032 A52 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09628 A53 2.07636 0.00003 0.00000 0.00003 0.00003 2.07639 A54 2.09346 0.00007 0.00000 0.00009 0.00009 2.09354 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09968 0.00001 0.00000 0.00001 0.00001 2.09969 A59 2.08736 -0.00002 0.00000 -0.00002 -0.00002 2.08734 A60 2.09477 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08868 -0.00003 0.00000 -0.00004 -0.00004 2.08864 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10877 -0.00002 0.00000 -0.00003 -0.00003 2.10874 A64 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A65 2.09375 0.00002 0.00000 0.00003 0.00003 2.09378 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09294 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07922 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A82 2.05063 -0.00000 0.00000 -0.00000 -0.00000 2.05063 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13964 0.00000 0.00000 0.00001 0.00001 3.13964 A85 3.14454 -0.00001 0.00000 -0.00001 -0.00001 3.14453 D1 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D2 3.13272 -0.00000 0.00000 -0.00000 -0.00000 3.13272 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D5 1.16512 0.00001 0.00000 0.00001 0.00001 1.16512 D6 -0.95044 0.00001 0.00000 0.00001 0.00001 -0.95043 D7 -3.04913 0.00000 0.00000 0.00001 0.00001 -3.04913 D8 0.01100 0.00000 0.00000 0.00000 0.00000 0.01100 D9 3.06136 -0.00000 0.00000 -0.00000 -0.00000 3.06136 D10 -0.01337 -0.00000 0.00000 -0.00000 -0.00000 -0.01337 D11 3.12863 0.00000 0.00000 0.00000 0.00000 3.12863 D12 -3.05258 0.00000 0.00000 0.00000 0.00000 -3.05258 D13 0.08941 0.00000 0.00000 0.00000 0.00000 0.08941 D14 -1.58709 0.00001 0.00000 0.00001 0.00001 -1.58708 D15 2.55739 0.00001 0.00000 0.00001 0.00001 2.55740 D16 0.50636 0.00001 0.00000 0.00001 0.00001 0.50637 D17 1.44257 0.00001 0.00000 0.00001 0.00001 1.44258 D18 -0.69613 0.00001 0.00000 0.00001 0.00001 -0.69612 D19 -2.74715 0.00001 0.00000 0.00001 0.00001 -2.74714 D20 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D21 3.12869 -0.00000 0.00000 -0.00000 -0.00000 3.12869 D22 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D23 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D24 0.00917 0.00000 0.00000 0.00000 0.00000 0.00917 D25 -3.13285 -0.00000 0.00000 -0.00000 -0.00000 -3.13285 D26 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D27 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D28 0.01296 -0.00000 0.00000 -0.00000 -0.00000 0.01296 D29 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D30 0.90389 0.00001 0.00000 0.00002 0.00002 0.90391 D31 3.02455 0.00001 0.00000 0.00001 0.00001 3.02456 D32 -1.14069 0.00001 0.00000 0.00002 0.00002 -1.14067 D33 3.03412 0.00001 0.00000 0.00001 0.00001 3.03413 D34 -1.12841 0.00001 0.00000 0.00001 0.00001 -1.12840 D35 0.98954 0.00001 0.00000 0.00001 0.00001 0.98956 D36 -1.15467 0.00001 0.00000 0.00001 0.00001 -1.15466 D37 0.96599 0.00001 0.00000 0.00001 0.00001 0.96600 D38 3.08394 0.00001 0.00000 0.00001 0.00001 3.08395 D39 -1.01855 -0.00000 0.00000 -0.00000 -0.00000 -1.01856 D40 1.10904 -0.00000 0.00000 -0.00000 -0.00000 1.10904 D41 -3.10806 -0.00000 0.00000 -0.00000 -0.00000 -3.10806 D42 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13520 D43 -1.00760 -0.00000 0.00000 -0.00000 -0.00000 -1.00760 D44 1.05849 -0.00000 0.00000 -0.00000 -0.00000 1.05848 D45 1.04309 -0.00000 0.00000 -0.00000 -0.00000 1.04308 D46 -3.11250 -0.00000 0.00000 -0.00000 -0.00000 -3.11250 D47 -1.04642 -0.00000 0.00000 -0.00000 -0.00000 -1.04642 D48 -0.03470 0.00000 0.00000 0.00000 0.00000 -0.03470 D49 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D50 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 D51 -1.06393 0.00000 0.00000 0.00000 0.00000 -1.06393 D52 -2.13107 0.00000 0.00000 0.00000 0.00000 -2.13106 D53 1.04662 0.00000 0.00000 0.00000 0.00000 1.04662 D54 0.99804 -0.00001 0.00000 -0.00001 -0.00001 0.99803 D55 3.09697 -0.00001 0.00000 -0.00001 -0.00001 3.09696 D56 -1.08933 -0.00001 0.00000 -0.00001 -0.00001 -1.08933 D57 -1.13609 0.00000 0.00000 0.00000 0.00000 -1.13609 D58 0.96285 -0.00000 0.00000 -0.00000 -0.00000 0.96285 D59 3.05973 -0.00000 0.00000 -0.00000 -0.00000 3.05973 D60 3.07471 -0.00000 0.00000 -0.00000 -0.00000 3.07470 D61 -1.10954 -0.00000 0.00000 -0.00001 -0.00001 -1.10955 D62 0.98734 -0.00000 0.00000 -0.00000 -0.00000 0.98734 D63 2.35490 0.00000 0.00000 0.00000 0.00000 2.35490 D64 -0.79604 0.00000 0.00000 0.00000 0.00000 -0.79604 D65 -1.78715 0.00000 0.00000 0.00000 0.00000 -1.78715 D66 1.34509 0.00000 0.00000 0.00000 0.00000 1.34510 D67 0.29362 0.00000 0.00000 0.00000 0.00000 0.29362 D68 -2.85732 0.00000 0.00000 0.00000 0.00000 -2.85732 D69 -0.01299 -0.00000 0.00000 -0.00000 -0.00000 -0.01299 D70 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D71 3.10193 0.00000 0.00000 0.00000 0.00000 3.10193 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.87871 0.00001 0.00000 0.00001 0.00001 2.87872 D74 -0.26345 0.00001 0.00000 0.00001 0.00001 -0.26344 D75 -0.27476 0.00001 0.00000 0.00001 0.00001 -0.27475 D76 2.86626 0.00001 0.00000 0.00001 0.00001 2.86628 D77 3.12888 0.00000 0.00000 0.00000 0.00000 3.12888 D78 -0.03393 0.00000 0.00000 0.00000 0.00000 -0.03393 D79 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D80 3.10822 0.00000 0.00000 0.00000 0.00000 3.10822 D81 -3.13208 -0.00000 0.00000 -0.00000 -0.00000 -3.13208 D82 0.00315 -0.00000 0.00000 -0.00000 -0.00000 0.00315 D83 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D84 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D85 0.00650 0.00000 0.00000 0.00000 0.00000 0.00650 D86 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D87 -3.11411 0.00000 0.00000 0.00000 0.00000 -3.11411 D88 0.01743 0.00000 0.00000 0.00000 0.00000 0.01743 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D91 0.00960 -0.00000 0.00000 -0.00000 -0.00000 0.00959 D92 -3.12912 -0.00000 0.00000 -0.00000 -0.00000 -3.12912 D93 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D94 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00080 D95 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D96 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D99 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D100 0.00427 0.00000 0.00000 0.00000 0.00000 0.00427 D101 -3.10844 -0.00000 0.00000 -0.00000 -0.00000 -3.10844 D102 0.02079 -0.00000 0.00000 -0.00000 -0.00000 0.02079 D103 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02596 0.00000 0.00000 0.00000 0.00000 -0.02595 D106 3.10588 0.00000 0.00000 0.00000 0.00000 3.10589 D107 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D108 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D109 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D110 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D111 0.01289 -0.00000 0.00000 -0.00000 -0.00000 0.01289 D112 -3.12683 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D116 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D122 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032643 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.382107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012802 7.923763 6.659148 2 9 0 -2.049555 10.793378 2.835237 3 9 0 2.376276 9.526738 -0.064993 4 8 0 1.080651 8.396658 4.428089 5 7 0 1.117025 11.147969 5.105508 6 7 0 2.114128 10.853590 5.983649 7 7 0 2.782937 12.458033 4.518193 8 7 0 -0.512427 7.355133 6.482059 9 7 0 3.796673 4.317348 12.037947 10 6 0 3.082499 11.667388 5.589354 11 6 0 1.542354 12.097364 4.238444 12 6 0 -0.119846 10.396328 5.121942 13 6 0 -0.069546 9.166426 4.162056 14 6 0 -1.365130 8.293223 4.346129 15 6 0 -1.340712 7.064575 3.416995 16 6 0 -1.496190 7.844604 5.779541 17 6 0 -2.218535 7.247961 8.039451 18 6 0 -0.891792 7.016738 7.770466 19 6 0 3.000602 4.782680 11.311746 20 6 0 0.107026 6.452413 8.693435 21 6 0 -0.131276 6.384659 10.077050 22 6 0 0.810634 5.837138 10.936772 23 6 0 2.025637 5.348210 10.426944 24 6 0 2.278294 5.420895 9.047423 25 6 0 1.327853 5.967204 8.194623 26 6 0 0.044704 9.657202 2.719309 27 6 0 1.171864 9.351003 1.951096 28 6 0 1.279462 9.837414 0.653880 29 6 0 0.299662 10.633179 0.072563 30 6 0 -0.829734 10.947074 0.828092 31 6 0 -0.934184 10.457470 2.122149 32 1 0 4.037191 11.697175 6.095831 33 1 0 0.921793 12.481144 3.441153 34 1 0 0.968432 8.013325 5.317733 35 1 0 -2.228994 8.914635 4.098099 36 1 0 -2.764918 7.040702 8.947446 37 1 0 -1.052799 6.780781 10.490652 38 1 0 0.619325 5.792120 12.003375 39 1 0 3.216952 5.047087 8.653109 40 1 0 1.521421 6.017504 7.129722 41 1 0 1.961557 8.745499 2.374512 42 1 0 0.425711 10.993849 -0.941497 43 1 0 -1.628629 11.563350 0.431900 44 1 0 -0.947020 11.053892 4.850011 45 1 0 -0.260250 10.057441 6.148619 46 1 0 -0.443990 6.473140 3.611549 47 1 0 -2.222066 6.439359 3.583048 48 1 0 -1.329629 7.378253 2.370399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876969 0.000000 3 F 8.765031 5.440927 0.000000 4 O 4.685895 4.252015 4.810770 0.000000 5 N 5.464867 3.912429 5.563110 2.833713 0.000000 6 N 5.943534 5.220381 6.198010 3.086156 1.360883 7 N 7.663804 5.381115 5.455590 4.404618 2.199197 8 N 2.570326 5.242480 7.478259 2.800262 4.351506 9 N 9.397162 12.680979 13.252790 9.051381 10.094385 10 C 7.232696 5.889570 6.087099 4.006696 2.089735 11 C 6.635375 4.070771 5.081645 3.734215 1.354273 12 C 4.104361 3.018352 5.821607 2.433373 1.447440 13 C 4.054928 2.885803 4.896919 1.409350 2.494908 14 C 2.863805 3.000335 5.914193 2.449339 3.858410 15 C 3.747752 3.839905 5.657074 2.942746 5.056249 16 C 1.755018 4.203618 7.210003 2.961638 4.265610 17 C 1.729972 6.299395 9.590991 5.024547 5.911348 18 C 2.560548 6.321385 8.852953 4.119004 5.310783 19 C 8.226427 11.553518 12.342044 8.008232 9.087472 20 C 4.004563 7.603506 9.555681 4.787611 5.995128 21 C 4.728011 8.692552 10.909698 6.117816 6.997400 22 C 6.104977 9.918663 11.709108 6.999072 7.893189 23 C 6.798208 10.192696 11.298840 6.795020 7.923412 24 C 6.321701 9.283593 9.995182 5.623856 7.048872 25 C 5.002708 7.963784 9.054873 4.488890 6.035512 26 C 5.279724 2.385426 3.633949 2.362643 3.011014 27 C 6.458653 3.638639 2.355017 2.656047 3.630759 28 C 7.625538 4.093231 1.347701 4.044744 4.643376 29 C 7.854709 3.629993 2.357002 4.958082 5.124806 30 C 6.921518 2.353767 3.618488 4.807719 4.703883 31 C 5.596846 1.365790 4.075414 3.691052 3.685740 32 H 8.016132 6.963964 6.739821 4.734544 3.132050 33 H 6.826878 3.470534 4.810104 4.205034 2.141390 34 H 4.202099 4.795803 5.765951 0.975195 3.145332 35 H 2.855723 2.270836 6.238150 3.366147 4.147107 36 H 2.465269 7.207872 10.669410 6.087004 6.833711 37 H 4.452915 8.700565 11.433305 6.627016 7.265001 38 H 6.804191 10.779158 12.754597 8.023802 8.747193 39 H 7.145697 9.726438 9.837648 5.799500 7.363146 40 H 4.941097 7.348703 8.050430 3.626772 5.530158 41 H 6.616464 4.527151 2.594901 2.261606 3.734091 42 H 8.889241 4.520050 2.593333 6.000567 6.088345 43 H 7.344464 2.558528 4.520393 5.773877 5.436338 44 H 4.163910 2.311443 6.126480 3.369030 2.081925 45 H 3.519910 3.836889 6.770664 2.741613 2.043090 46 H 4.241575 4.673858 5.549353 2.586733 5.150020 47 H 3.505868 4.421138 6.632108 3.931037 5.969792 48 H 4.639398 3.521000 4.927560 3.328766 5.260959 6 7 8 9 10 6 N 0.000000 7 N 2.273566 0.000000 8 N 4.403000 6.384025 0.000000 9 N 9.066860 11.128572 7.659267 0.000000 10 C 1.324945 1.364640 5.684713 9.803953 0.000000 11 C 2.218026 1.321888 5.634242 11.244681 2.093296 12 C 2.437676 3.611272 3.354535 10.006210 3.476936 13 C 3.306532 4.370145 2.976464 10.024513 4.269354 14 C 4.619760 5.880621 2.483809 10.080468 5.719441 15 C 5.734132 6.877972 3.188275 10.404845 6.743132 16 C 4.704259 6.417604 1.304187 8.923205 5.967767 17 C 5.999904 8.034851 2.312522 7.794818 7.323611 18 C 5.191310 7.327250 1.385071 6.890559 6.494674 19 C 8.125910 10.252355 6.502674 1.173725 8.952747 20 C 5.544525 7.788493 2.467551 5.418280 6.759048 21 C 6.462903 8.733808 3.743135 4.852595 7.640353 22 C 7.169193 9.429973 4.888688 3.526864 8.230922 23 C 7.075303 9.275582 5.102120 2.606641 8.028154 24 C 6.239218 8.383907 4.255642 3.530797 7.184961 25 C 5.420646 7.600281 2.871559 4.856772 6.508326 26 C 4.045958 4.310285 4.446144 11.376657 4.637478 27 C 4.405350 4.340412 5.229718 11.574621 4.717318 28 C 5.489601 4.905201 6.583332 12.899785 5.564050 29 C 6.187229 5.409286 7.244771 13.974592 6.264883 30 C 5.937577 5.380634 6.705972 13.820917 6.204356 31 C 4.935615 4.853892 5.367606 12.585911 5.442349 32 H 2.102948 2.154298 6.300915 9.477787 1.081130 33 H 3.245748 2.150442 6.130260 12.199073 3.153667 34 H 3.134194 4.866942 1.995448 8.174379 4.230277 35 H 5.116400 6.152365 3.325945 10.976561 6.165505 36 H 6.864933 8.929975 3.354209 7.747408 8.177732 37 H 6.850568 9.089242 4.085425 5.655086 8.062403 38 H 8.005624 10.253954 5.848829 3.503097 9.040225 39 H 6.485193 8.497530 4.893751 3.510801 7.296099 40 H 5.005249 7.063421 2.518979 5.670800 6.060601 41 H 4.182487 4.364967 4.992560 10.786943 4.486553 42 H 7.129381 6.124424 8.320429 14.980154 7.082669 43 H 6.733046 6.079486 7.453819 14.718654 6.986049 44 H 3.270455 3.999286 4.066112 10.933895 4.142466 45 H 2.509729 4.205011 2.734454 9.170140 3.752157 46 H 5.599926 6.859592 3.003734 9.676510 6.582405 47 H 6.637085 7.883462 3.487947 10.593086 7.713363 48 H 6.082187 6.879707 4.192147 11.362640 6.944438 11 12 13 14 15 11 C 0.000000 12 C 2.537124 0.000000 13 C 3.345811 1.560952 0.000000 14 C 4.789212 2.564307 1.573183 0.000000 15 C 5.857970 3.936742 2.566858 1.540604 0.000000 16 C 5.449192 2.972886 2.529582 1.507682 2.492839 17 C 7.218632 4.777925 4.830409 3.932111 4.708641 18 C 6.649286 4.362592 4.279938 3.685043 4.376817 19 C 10.279236 8.919860 8.930907 8.938867 9.294146 20 C 7.332979 5.325551 5.284926 4.945189 5.505589 21 C 8.338187 6.375477 6.536757 6.165100 6.803040 22 C 9.197470 7.447433 7.599714 7.362260 7.917193 23 C 9.169634 7.630835 7.630032 7.559544 7.963517 24 C 8.260939 6.776090 6.588487 6.605071 6.892068 25 C 7.299056 5.581607 5.333792 5.241509 5.581325 26 C 3.241160 2.519133 1.528212 2.548453 3.021234 27 C 3.593288 3.579872 2.542343 3.645740 3.699953 28 C 4.245655 4.715297 3.818029 4.796988 4.710494 29 C 4.587231 5.072309 4.360233 5.148815 5.158584 30 C 4.310506 4.386845 3.855374 4.439162 4.694392 31 C 3.647080 3.108962 2.564297 3.133013 3.654262 32 H 3.135961 4.463364 5.197063 6.620681 7.586764 33 H 1.080766 2.873417 3.534093 4.856716 5.870157 34 H 4.263054 2.627049 1.934587 2.543200 3.137686 35 H 4.936854 2.773477 2.175019 1.092673 2.162330 36 H 8.142305 5.735078 5.889286 4.969943 5.710939 37 H 8.607612 6.539543 6.834414 6.335629 7.085200 38 H 10.045011 8.312594 8.564272 8.296203 8.898697 39 H 8.485279 7.226184 6.923841 7.076930 7.229070 40 H 6.732356 5.089109 4.610198 4.610798 4.803385 41 H 3.858105 3.821760 2.738224 3.893414 3.849319 42 H 5.412618 6.117186 5.443438 6.201571 6.128287 43 H 4.982979 5.063088 4.700005 5.107285 5.406724 44 H 2.767639 1.091125 2.192207 2.837254 4.257133 45 H 3.325573 1.090240 2.185568 2.753578 4.193616 46 H 5.997537 4.216368 2.774356 2.168134 1.091676 47 H 6.827402 4.737629 3.522143 2.180239 1.093276 48 H 5.831627 4.259500 2.827615 2.177599 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446417 0.000000 18 C 2.239295 1.373340 0.000000 19 C 7.758983 6.635127 5.716853 0.000000 20 C 3.605451 2.543389 1.472403 4.244566 0.000000 21 C 4.739516 3.041998 2.509629 3.728200 1.405620 22 C 5.995698 4.422755 3.783544 2.459359 2.430265 23 C 6.342996 5.227062 4.283953 1.432919 2.811652 24 C 5.549788 4.957383 3.771840 2.460936 2.429761 25 C 4.163228 3.773762 2.491637 3.730636 1.405226 26 C 3.876194 6.263433 5.776094 10.311560 6.779730 27 C 4.903543 7.279124 6.600949 10.575236 7.415850 28 C 6.160190 8.572509 7.957157 11.920686 8.801550 29 C 6.600820 9.015116 8.588126 12.955410 9.583076 30 C 5.881014 8.222888 7.977966 12.750616 9.107311 31 C 4.529839 6.853099 6.613919 11.494976 7.765720 32 H 6.749863 7.918792 7.000412 8.722989 7.049913 33 H 5.728194 7.641480 7.203595 11.204197 8.037158 34 H 2.513184 4.260315 3.235663 7.105981 3.817568 35 H 2.123491 4.279271 4.344698 9.821325 5.712848 36 H 3.505931 1.079790 2.212342 6.627956 2.942562 37 H 4.850040 2.754195 2.735144 4.593110 2.164026 38 H 6.886523 5.087791 4.658399 2.677275 3.413816 39 H 6.188473 5.896180 4.641159 2.680498 3.412947 40 H 3.777203 4.040903 2.689353 4.604573 2.152872 41 H 4.935772 7.197730 6.344015 9.831464 6.973257 42 H 7.667059 10.083707 9.667033 13.976790 10.656365 43 H 6.514896 8.766151 8.664246 13.630052 9.868492 44 H 3.386022 5.125855 4.983043 9.831878 6.087407 45 H 2.561330 3.911943 3.503585 8.069333 4.428003 46 H 2.772765 4.832770 4.218129 8.603249 5.111713 47 H 2.706694 4.529170 4.431418 9.473839 5.616128 48 H 3.444920 5.739797 5.429836 10.268183 6.549957 21 22 23 24 25 21 C 0.000000 22 C 1.387839 0.000000 23 C 2.418455 1.405420 0.000000 24 C 2.791953 2.428358 1.404349 0.000000 25 C 2.418028 2.793531 2.419362 1.388906 0.000000 26 C 8.054617 9.094297 9.049814 7.936009 6.726189 27 C 8.748056 9.655056 9.412294 8.187049 7.103242 28 C 10.134487 11.043545 10.780655 9.537026 8.476065 29 C 10.877748 11.886721 11.752578 10.565557 9.423182 30 C 10.336667 11.444984 11.473377 10.380553 9.149866 31 C 8.972899 10.103932 10.189932 9.145847 7.883796 32 H 7.838945 8.257447 7.944448 7.155229 6.676677 33 H 9.072553 10.016960 10.044825 9.116878 8.074142 34 H 5.149078 6.027793 5.858716 4.727263 3.548561 35 H 6.822686 8.091834 8.418762 7.551004 6.174141 36 H 2.939807 4.265039 5.291773 5.297901 4.297664 37 H 1.084980 2.135853 3.396039 3.876645 3.406047 38 H 2.150635 1.084559 2.158681 3.409932 3.878048 39 H 3.876511 3.410229 2.157868 1.084571 2.150702 40 H 3.398963 3.877032 3.402038 2.146247 1.083518 41 H 8.323617 9.115672 8.739985 7.461973 6.480292 42 H 11.956724 12.955042 12.793532 11.587424 10.466600 43 H 11.049426 12.210317 12.324063 11.279230 10.015862 44 H 7.056140 8.206859 8.514322 7.729913 6.498913 45 H 5.379455 6.471797 6.760636 6.028667 4.841305 46 H 6.473663 7.459053 7.335811 6.169827 4.939632 47 H 6.822497 7.977293 8.128499 7.151916 5.838791 48 H 7.862299 8.963175 8.960290 7.837793 6.555520 26 27 28 29 30 26 C 0.000000 27 C 1.397998 0.000000 28 C 2.413110 1.389584 0.000000 29 C 2.832455 2.435898 1.389669 0.000000 30 C 2.450533 2.795528 2.389645 1.394592 0.000000 31 C 1.398303 2.385156 2.727730 2.398760 1.387517 32 H 5.612695 5.558187 6.377979 7.168052 7.211011 33 H 3.043846 3.475715 3.858255 3.892226 3.499901 34 H 3.210516 3.628362 5.017526 5.901076 5.656603 35 H 2.760828 4.045476 5.002343 5.054942 4.096545 36 H 7.316402 8.353721 9.641673 10.052915 9.215671 37 H 8.358952 9.191255 10.561464 11.189580 10.524867 38 H 10.072880 10.677980 12.066947 12.879531 12.391943 39 H 8.156365 8.223323 9.523065 10.646163 10.602660 40 H 5.905915 6.168676 7.522419 8.520601 8.339012 41 H 2.150445 1.081449 2.148979 3.409429 3.876810 42 H 3.915775 3.409221 2.147431 1.083646 2.170202 43 H 3.415506 3.878814 3.388970 2.170862 1.083973 44 H 2.733889 3.974067 4.903525 4.955323 4.025047 45 H 3.466028 4.491013 5.710629 6.128901 5.424368 46 H 3.342628 3.694615 4.799628 5.512111 5.283229 47 H 4.029740 4.760220 5.691001 6.022519 5.463320 48 H 2.684052 3.213257 3.975080 4.304553 3.919832 31 32 33 34 35 31 C 0.000000 32 H 6.483948 0.000000 33 H 3.046257 4.167448 0.000000 34 H 4.450343 4.857312 4.846147 0.000000 35 H 2.821570 7.141326 4.804064 3.538841 0.000000 36 H 7.849241 8.722565 8.573769 5.297048 5.226376 37 H 9.141333 8.330269 9.278394 5.688904 6.841162 38 H 11.037097 9.024997 10.869507 7.053611 8.964173 39 H 9.442331 7.171899 9.364692 4.997914 8.084823 40 H 7.128751 6.297356 7.466173 2.751799 5.625808 41 H 3.373403 5.183518 4.021676 3.191383 4.534322 42 H 3.394546 7.941123 4.654651 6.953850 6.063672 43 H 2.135922 8.012461 4.050013 6.574098 4.562581 44 H 2.792332 5.177667 2.741239 3.623916 2.604852 45 H 4.102033 4.599947 3.821248 2.525557 3.063754 46 H 4.281762 7.317321 6.163644 2.697808 3.063309 47 H 4.465208 8.552018 6.812280 3.958001 2.528303 48 H 3.114415 7.831646 5.679341 3.790933 2.480781 36 37 38 39 40 36 H 0.000000 37 H 2.319568 0.000000 38 H 4.727659 2.462068 0.000000 39 H 6.312203 4.961152 4.304302 0.000000 40 H 4.766944 4.301749 4.961559 2.477346 0.000000 41 H 8.273413 8.877960 10.160661 7.394257 5.499790 42 H 11.117495 12.273140 13.952247 11.628047 9.545112 43 H 9.708760 11.152715 13.124764 11.555501 9.248786 44 H 6.016596 7.077252 9.017222 8.239170 6.054377 45 H 4.817417 5.497080 7.296902 6.592954 4.523052 46 H 5.846420 6.912839 8.486293 6.391670 4.055612 47 H 5.425226 7.014182 8.910350 7.564843 5.174027 48 H 6.740293 8.146908 9.955323 8.098035 5.712379 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462801 5.952274 4.499316 0.000000 45 H 4.571816 7.184508 6.068039 1.775091 0.000000 46 H 3.532780 6.474830 6.117497 4.771804 4.395189 47 H 4.927630 6.944466 6.044599 4.952258 4.849886 48 H 3.563885 5.207918 4.621927 4.450302 4.753584 46 47 48 46 H 0.000000 47 H 1.778625 0.000000 48 H 1.773143 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319364 0.0726990 0.0650427 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9633517227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9047199316 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000520 -0.000241 0.000368 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157215 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000373 -0.000009563 0.000010580 2 9 -0.000000860 -0.000000500 0.000001859 3 9 -0.000002185 0.000001055 0.000002418 4 8 -0.000004199 -0.000003182 0.000017443 5 7 -0.000006624 0.000004988 -0.000007696 6 7 0.000004522 -0.000008456 -0.000005338 7 7 -0.000003477 -0.000001357 -0.000000103 8 7 0.000001025 -0.000011016 -0.000004496 9 7 -0.015867804 0.009273547 -0.014472395 10 6 0.000000444 -0.000000070 0.000001261 11 6 -0.000003350 0.000009546 0.000004154 12 6 0.000001042 0.000003132 -0.000001772 13 6 0.000005623 -0.000004594 0.000002411 14 6 -0.000006742 0.000003472 -0.000007790 15 6 -0.000002287 -0.000001707 -0.000000213 16 6 0.000009471 0.000000507 0.000001389 17 6 -0.000012318 0.000011088 0.000004645 18 6 0.000021257 -0.000008224 0.000002617 19 6 0.015522501 -0.009072055 0.014159331 20 6 -0.000044179 0.000025376 -0.000040570 21 6 0.000030242 -0.000035901 0.000072608 22 6 -0.000235931 0.000097796 0.000091298 23 6 0.000446547 -0.000261469 0.000410354 24 6 0.000043347 0.000017115 -0.000268685 25 6 0.000075537 -0.000023875 0.000025535 26 6 0.000011549 0.000001514 0.000000363 27 6 -0.000000397 -0.000002850 -0.000000243 28 6 0.000003533 -0.000000266 -0.000001551 29 6 -0.000000111 0.000000511 0.000000379 30 6 0.000000132 -0.000000959 -0.000000540 31 6 0.000001142 -0.000000449 -0.000000893 32 1 -0.000000730 0.000000630 0.000000623 33 1 -0.000000676 0.000001099 0.000000689 34 1 0.000000183 -0.000001414 -0.000008070 35 1 0.000003905 0.000005039 -0.000001974 36 1 -0.000001483 0.000002612 0.000001840 37 1 0.000004398 -0.000006082 0.000006049 38 1 0.000004032 -0.000000764 -0.000010453 39 1 -0.000008641 0.000003333 0.000006607 40 1 0.000006504 -0.000003878 0.000003303 41 1 0.000000950 0.000000917 -0.000000150 42 1 0.000000280 -0.000000206 0.000000077 43 1 0.000000324 -0.000000138 -0.000000110 44 1 -0.000008861 -0.000010157 0.000001030 45 1 0.000011220 0.000006448 0.000004191 46 1 0.000003160 0.000002722 -0.000004009 47 1 0.000003103 -0.000003702 0.000002673 48 1 -0.000004744 0.000000385 0.000001324 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867804 RMS 0.002727915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023393002 RMS 0.001451261 Search for a local minimum. Step number 255 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311986 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00001 0.00000 0.00002 0.00002 3.31652 R2 3.26917 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58097 0.00000 0.00000 0.00000 0.00000 2.58097 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55921 0.00000 0.00000 0.00000 0.00000 2.55921 R9 2.73527 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57880 0.00000 0.00000 0.00000 0.00000 2.57880 R12 2.49801 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94977 0.00000 0.00000 0.00000 0.00000 2.94977 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06026 R21 2.97289 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59524 0.00001 0.00000 0.00002 0.00002 2.59526 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78244 -0.00003 0.00000 -0.00007 -0.00007 2.78237 R32 2.70782 -0.00051 0.00000 -0.00109 -0.00109 2.70674 R33 2.65624 0.00007 0.00000 0.00015 0.00015 2.65638 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62248 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65426 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62451 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64183 0.00000 0.00000 0.00000 0.00000 2.64183 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86814 0.00000 0.00000 0.00001 0.00001 1.86815 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A5 2.26488 0.00000 0.00000 0.00000 0.00000 2.26489 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96726 -0.00001 0.00000 -0.00001 -0.00001 1.96725 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01420 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95480 0.00000 0.00000 0.00000 0.00000 1.95481 A16 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A17 1.85684 -0.00000 0.00000 -0.00000 -0.00000 1.85683 A18 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A19 1.91593 0.00000 0.00000 0.00000 0.00000 1.91593 A20 1.90116 0.00000 0.00000 0.00000 0.00000 1.90116 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92502 0.00000 0.00000 0.00000 0.00000 1.92502 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91649 -0.00000 0.00000 -0.00000 -0.00000 1.91649 A25 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A26 1.92867 -0.00000 0.00000 -0.00001 -0.00001 1.92867 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92622 0.00000 0.00000 0.00001 0.00001 1.92623 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91502 -0.00000 0.00000 -0.00001 -0.00001 1.91501 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89432 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16306 A42 1.93162 -0.00001 0.00000 -0.00002 -0.00002 1.93160 A43 2.11017 0.00000 0.00000 0.00001 0.00001 2.11017 A44 2.24110 0.00000 0.00000 0.00001 0.00001 2.24111 A45 1.98850 0.00001 0.00000 0.00002 0.00002 1.98852 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21067 -0.00001 0.00000 -0.00001 -0.00001 2.21066 A48 2.11823 -0.00002 0.00000 -0.00004 -0.00004 2.11819 A49 2.09344 -0.00002 0.00000 -0.00005 -0.00005 2.09339 A50 2.07152 0.00004 0.00000 0.00009 0.00009 2.07161 A51 2.11032 0.00001 0.00000 0.00003 0.00003 2.11035 A52 2.09628 0.00000 0.00000 0.00000 0.00000 2.09629 A53 2.07639 -0.00002 0.00000 -0.00003 -0.00003 2.07636 A54 2.09354 -0.00004 0.00000 -0.00009 -0.00009 2.09346 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09969 -0.00000 0.00000 -0.00001 -0.00001 2.09968 A59 2.08734 0.00001 0.00000 0.00002 0.00002 2.08736 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09477 A61 2.08864 0.00002 0.00000 0.00004 0.00004 2.08868 A62 2.09969 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10874 0.00001 0.00000 0.00003 0.00003 2.10877 A64 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A65 2.09378 -0.00001 0.00000 -0.00003 -0.00003 2.09375 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13487 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A70 2.09005 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07176 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07922 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13964 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14453 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D2 3.13272 -0.00000 0.00000 -0.00000 -0.00000 3.13271 D3 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D4 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.16512 0.00000 0.00000 0.00001 0.00001 1.16513 D6 -0.95043 0.00000 0.00000 0.00000 0.00000 -0.95042 D7 -3.04913 0.00000 0.00000 0.00001 0.00001 -3.04912 D8 0.01100 0.00000 0.00000 0.00000 0.00000 0.01100 D9 3.06136 -0.00000 0.00000 -0.00000 -0.00000 3.06136 D10 -0.01337 -0.00000 0.00000 -0.00000 -0.00000 -0.01337 D11 3.12863 0.00000 0.00000 0.00000 0.00000 3.12863 D12 -3.05258 0.00000 0.00000 0.00000 0.00000 -3.05258 D13 0.08941 0.00000 0.00000 0.00000 0.00000 0.08942 D14 -1.58708 0.00001 0.00000 0.00002 0.00002 -1.58707 D15 2.55740 0.00001 0.00000 0.00002 0.00002 2.55742 D16 0.50637 0.00001 0.00000 0.00002 0.00002 0.50639 D17 1.44258 0.00001 0.00000 0.00002 0.00002 1.44260 D18 -0.69612 0.00001 0.00000 0.00002 0.00002 -0.69610 D19 -2.74714 0.00001 0.00000 0.00002 0.00002 -2.74713 D20 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D21 3.12869 -0.00000 0.00000 -0.00000 -0.00000 3.12869 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D24 0.00917 -0.00000 0.00000 -0.00000 -0.00000 0.00917 D25 -3.13285 -0.00000 0.00000 -0.00000 -0.00000 -3.13285 D26 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D27 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D28 0.01296 0.00000 0.00000 0.00000 0.00000 0.01296 D29 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D30 0.90391 0.00001 0.00000 0.00002 0.00002 0.90393 D31 3.02456 0.00001 0.00000 0.00002 0.00002 3.02459 D32 -1.14067 0.00001 0.00000 0.00002 0.00002 -1.14065 D33 3.03413 0.00001 0.00000 0.00002 0.00002 3.03415 D34 -1.12840 0.00001 0.00000 0.00002 0.00002 -1.12837 D35 0.98956 0.00001 0.00000 0.00002 0.00002 0.98958 D36 -1.15466 0.00001 0.00000 0.00002 0.00002 -1.15464 D37 0.96600 0.00001 0.00000 0.00002 0.00002 0.96602 D38 3.08395 0.00001 0.00000 0.00002 0.00002 3.08397 D39 -1.01856 0.00000 0.00000 0.00000 0.00000 -1.01856 D40 1.10904 -0.00000 0.00000 -0.00000 -0.00000 1.10904 D41 -3.10806 -0.00000 0.00000 -0.00000 -0.00000 -3.10806 D42 -3.13520 -0.00000 0.00000 -0.00000 -0.00000 -3.13520 D43 -1.00760 -0.00000 0.00000 -0.00000 -0.00000 -1.00760 D44 1.05848 -0.00000 0.00000 -0.00000 -0.00000 1.05848 D45 1.04308 -0.00000 0.00000 -0.00000 -0.00000 1.04308 D46 -3.11250 -0.00000 0.00000 -0.00000 -0.00000 -3.11251 D47 -1.04642 -0.00000 0.00000 -0.00000 -0.00000 -1.04642 D48 -0.03470 0.00000 0.00000 0.00000 0.00000 -0.03470 D49 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D50 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 D51 -1.06393 0.00000 0.00000 0.00000 0.00000 -1.06393 D52 -2.13106 0.00000 0.00000 0.00000 0.00000 -2.13106 D53 1.04662 -0.00000 0.00000 -0.00000 -0.00000 1.04662 D54 0.99803 -0.00000 0.00000 -0.00000 -0.00000 0.99803 D55 3.09696 -0.00000 0.00000 -0.00000 -0.00000 3.09696 D56 -1.08933 -0.00000 0.00000 -0.00000 -0.00000 -1.08934 D57 -1.13609 -0.00001 0.00000 -0.00001 -0.00001 -1.13610 D58 0.96285 -0.00001 0.00000 -0.00001 -0.00001 0.96284 D59 3.05973 -0.00001 0.00000 -0.00001 -0.00001 3.05972 D60 3.07470 -0.00000 0.00000 -0.00001 -0.00001 3.07470 D61 -1.10955 -0.00000 0.00000 -0.00001 -0.00001 -1.10955 D62 0.98734 -0.00000 0.00000 -0.00001 -0.00001 0.98733 D63 2.35490 0.00000 0.00000 0.00001 0.00001 2.35491 D64 -0.79604 0.00000 0.00000 0.00000 0.00000 -0.79604 D65 -1.78715 0.00000 0.00000 0.00001 0.00001 -1.78714 D66 1.34510 0.00000 0.00000 0.00000 0.00000 1.34510 D67 0.29362 0.00000 0.00000 0.00001 0.00001 0.29363 D68 -2.85732 0.00000 0.00000 0.00000 0.00000 -2.85732 D69 -0.01299 0.00000 0.00000 0.00000 0.00000 -0.01299 D70 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D71 3.10193 0.00000 0.00000 0.00000 0.00000 3.10193 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.87872 0.00001 0.00000 0.00003 0.00003 2.87875 D74 -0.26344 0.00001 0.00000 0.00003 0.00003 -0.26341 D75 -0.27475 0.00001 0.00000 0.00003 0.00003 -0.27472 D76 2.86628 0.00001 0.00000 0.00003 0.00003 2.86631 D77 3.12888 0.00000 0.00000 0.00000 0.00000 3.12888 D78 -0.03393 0.00000 0.00000 0.00000 0.00000 -0.03393 D79 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D80 3.10822 0.00000 0.00000 0.00000 0.00000 3.10823 D81 -3.13208 -0.00000 0.00000 -0.00000 -0.00000 -3.13208 D82 0.00315 -0.00000 0.00000 -0.00000 -0.00000 0.00315 D83 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D84 -3.13899 -0.00000 0.00000 -0.00000 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0.02079 D103 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02595 0.00000 0.00000 0.00000 0.00000 -0.02595 D106 3.10589 0.00000 0.00000 0.00000 0.00000 3.10589 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D111 0.01289 0.00000 0.00000 0.00000 0.00000 0.01289 D112 -3.12683 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D113 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D116 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D122 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032667 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.633327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012256 7.923317 6.659766 2 9 0 -2.049466 10.792999 2.835837 3 9 0 2.376173 9.526652 -0.064809 4 8 0 1.081029 8.396483 4.428394 5 7 0 1.117273 11.147808 5.105799 6 7 0 2.114491 10.853484 5.983830 7 7 0 2.783023 12.458002 4.518329 8 7 0 -0.511853 7.354836 6.482499 9 7 0 3.779386 4.327967 12.021346 10 6 0 3.082760 11.667360 5.589446 11 6 0 1.542439 12.097251 4.238705 12 6 0 -0.119536 10.396075 5.122354 13 6 0 -0.069240 9.166179 4.162460 14 6 0 -1.364760 8.292895 4.346638 15 6 0 -1.340345 7.064252 3.417496 16 6 0 -1.495686 7.844256 5.780056 17 6 0 -2.217878 7.247556 8.040007 18 6 0 -0.891131 7.016414 7.770922 19 6 0 3.001198 4.782778 11.311563 20 6 0 0.107752 6.452149 8.693802 21 6 0 -0.130543 6.384358 10.077495 22 6 0 0.811337 5.836931 10.937182 23 6 0 2.026538 5.348035 10.427181 24 6 0 2.279171 5.420787 9.047429 25 6 0 1.328634 5.967037 8.194824 26 6 0 0.044854 9.656962 2.719705 27 6 0 1.171964 9.350834 1.951389 28 6 0 1.279409 9.837255 0.654163 29 6 0 0.299503 10.632959 0.072939 30 6 0 -0.829842 10.946780 0.828573 31 6 0 -0.934140 10.457167 2.122638 32 1 0 4.037504 11.697208 6.095820 33 1 0 0.921766 12.481002 3.441488 34 1 0 0.968913 8.013137 5.318038 35 1 0 -2.228679 8.914261 4.098680 36 1 0 -2.764193 7.040261 8.948038 37 1 0 -1.052084 6.780406 10.491115 38 1 0 0.620063 5.791878 12.003777 39 1 0 3.217817 5.047071 8.653032 40 1 0 1.522100 6.017403 7.129910 41 1 0 1.961735 8.745381 2.374729 42 1 0 0.425435 10.993638 -0.941132 43 1 0 -1.628814 11.563005 0.432457 44 1 0 -0.946787 11.053577 4.850507 45 1 0 -0.259811 10.057176 6.149045 46 1 0 -0.443570 6.472872 3.611971 47 1 0 -2.221645 6.438978 3.583619 48 1 0 -1.329370 7.377938 2.370904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876932 0.000000 3 F 8.765031 5.440925 0.000000 4 O 4.685924 4.252002 4.810775 0.000000 5 N 5.464903 3.912397 5.563108 2.833722 0.000000 6 N 5.943593 5.220350 6.197983 3.086143 1.360885 7 N 7.663835 5.381075 5.455594 4.404635 2.199194 8 N 2.570332 5.242457 7.478284 2.800295 4.351550 9 N 9.370137 12.654869 13.231420 9.027008 10.070842 10 C 7.232749 5.889535 6.087076 4.006695 2.089734 11 C 6.635398 4.070736 5.081666 3.734242 1.354275 12 C 4.104387 3.018334 5.821609 2.433373 1.447436 13 C 4.054945 2.885787 4.896917 1.409351 2.494906 14 C 2.863808 3.000310 5.914186 2.449346 3.858411 15 C 3.747745 3.839887 5.657064 2.942755 5.056252 16 C 1.755029 4.203591 7.210007 2.961656 4.265634 17 C 1.729958 6.299358 9.591018 5.024597 5.911410 18 C 2.560529 6.321345 8.852981 4.119042 5.310837 19 C 8.225803 11.552917 12.341671 8.007742 9.087040 20 C 4.004508 7.603442 9.555710 4.787631 5.995174 21 C 4.727953 8.692525 10.909811 6.117916 6.997518 22 C 6.104847 9.918599 11.709252 6.999169 7.893291 23 C 6.798157 10.192642 11.298892 6.795033 7.923461 24 C 6.321613 9.283406 9.995020 5.623682 7.048775 25 C 5.002676 7.963681 9.054819 4.488821 6.035490 26 C 5.279728 2.385423 3.633944 2.362643 3.011005 27 C 6.458662 3.638639 2.355013 2.656052 3.630759 28 C 7.625537 4.093233 1.347697 4.044749 4.643371 29 C 7.854692 3.629996 2.357000 4.958084 5.124792 30 C 6.921493 2.353771 3.618485 4.807718 4.703863 31 C 5.596828 1.365792 4.075409 3.691048 3.685719 32 H 8.016196 6.963928 6.739784 4.734537 3.132049 33 H 6.826883 3.470503 4.810156 4.205073 2.141392 34 H 4.202143 4.795786 5.765948 0.975187 3.145348 35 H 2.855717 2.270803 6.238136 3.366151 4.147098 36 H 2.465261 7.207834 10.669439 6.087056 6.833778 37 H 4.452837 8.700514 11.433387 6.627100 7.265118 38 H 6.804060 10.779087 12.754734 8.023895 8.747303 39 H 7.145608 9.726239 9.837467 5.799310 7.363025 40 H 4.941045 7.348569 8.050358 3.626673 5.530096 41 H 6.616488 4.527151 2.594898 2.261617 3.734102 42 H 8.889221 4.520054 2.593332 6.000569 6.088332 43 H 7.344428 2.558534 4.520390 5.773874 5.436314 44 H 4.163905 2.311428 6.126492 3.369030 2.081922 45 H 3.519964 3.836880 6.770662 2.741604 2.043086 46 H 4.241579 4.673840 5.549346 2.586741 5.150027 47 H 3.505853 4.421122 6.632096 3.931047 5.969797 48 H 4.639384 3.520985 4.927547 3.328772 5.260953 6 7 8 9 10 6 N 0.000000 7 N 2.273566 0.000000 8 N 4.403055 6.384080 0.000000 9 N 9.044659 11.107901 7.632528 0.000000 10 C 1.324944 1.364642 5.684774 9.783727 0.000000 11 C 2.218030 1.321885 5.634290 11.222085 2.093298 12 C 2.437671 3.611265 3.354556 9.980962 3.476929 13 C 3.306519 4.370143 2.976483 9.999115 4.269344 14 C 4.619762 5.880620 2.483810 10.054056 5.719442 15 C 5.734129 6.877975 3.188272 10.379071 6.743132 16 C 4.704291 6.417629 1.304180 8.896312 5.967799 17 C 6.000000 8.034922 2.312544 7.768026 7.323707 18 C 5.191395 7.327323 1.385069 6.863496 6.494764 19 C 8.125544 10.252058 6.502067 1.147266 8.952472 20 C 5.544611 7.788577 2.467512 5.391251 6.759152 21 C 6.463077 8.733976 3.743156 4.826473 7.640551 22 C 7.169360 9.430154 4.888667 3.501671 8.231133 23 C 7.075386 9.275690 5.102077 2.579608 8.028272 24 C 6.239148 8.383854 4.255494 3.505578 7.184920 25 C 5.420649 7.600295 2.871487 4.830631 6.508351 26 C 4.045933 4.310272 4.446159 11.351891 4.637455 27 C 4.405326 4.340413 5.229743 11.551272 4.717297 28 C 5.489574 4.905196 6.583352 12.876916 5.564024 29 C 6.187200 5.409265 7.244781 13.950875 6.264850 30 C 5.937547 5.380603 6.705971 13.796080 6.204321 31 C 4.935587 4.853862 5.367604 12.560606 5.442316 32 H 2.102948 2.154299 6.300981 9.459608 1.081130 33 H 3.245752 2.150441 6.130301 12.175875 3.153670 34 H 3.134198 4.866965 1.995495 8.149453 4.230290 35 H 5.116396 6.152347 3.325942 10.949866 6.165495 36 H 6.865039 8.930053 3.354232 7.721411 8.177839 37 H 6.850750 9.089406 4.085439 5.630201 8.062606 38 H 8.005807 10.254147 5.848810 3.482049 9.040454 39 H 6.485091 8.497453 4.893612 3.489700 7.296028 40 H 5.005208 7.063398 2.518895 5.645855 6.060586 41 H 4.182468 4.364985 4.992597 10.764506 4.486542 42 H 7.129351 6.124402 8.320438 14.956804 7.082635 43 H 6.733015 6.079448 7.453811 14.693425 6.986011 44 H 3.270456 3.999280 4.066110 10.908321 4.142465 45 H 2.509723 4.205001 2.734476 9.144554 3.752149 46 H 5.599924 6.859604 3.003740 9.651505 6.582409 47 H 6.637089 7.883466 3.487935 10.567117 7.713367 48 H 6.082173 6.879699 4.192146 11.337228 6.944425 11 12 13 14 15 11 C 0.000000 12 C 2.537123 0.000000 13 C 3.345819 1.560952 0.000000 14 C 4.789214 2.564310 1.573187 0.000000 15 C 5.857978 3.936745 2.566861 1.540605 0.000000 16 C 5.449214 2.972902 2.529593 1.507682 2.492834 17 C 7.218685 4.777961 4.830438 3.932114 4.708638 18 C 6.649341 4.362612 4.279953 3.685031 4.376802 19 C 10.278853 8.919327 8.930368 8.938272 9.293568 20 C 7.333035 5.325548 5.284917 4.945147 5.505548 21 C 8.338314 6.375533 6.536813 6.165106 6.803048 22 C 9.197593 7.447452 7.599748 7.362230 7.917179 23 C 9.169706 7.630828 7.630022 7.559505 7.963478 24 C 8.260858 6.775950 6.588317 6.604898 6.891880 25 C 7.299049 5.581545 5.333715 5.241424 5.581235 26 C 3.241162 2.519134 1.528211 2.548450 3.021231 27 C 3.593309 3.579878 2.542346 3.645740 3.699950 28 C 4.245668 4.715300 3.818029 4.796983 4.710485 29 C 4.587226 5.072307 4.360229 5.148802 5.158569 30 C 4.310487 4.386840 3.855367 4.439146 4.694375 31 C 3.647061 3.108956 2.564289 3.132998 3.654249 32 H 3.135962 4.463358 5.197051 6.620683 7.586762 33 H 1.080766 2.873420 3.534112 4.856720 5.870171 34 H 4.263082 2.627053 1.934587 2.543209 3.137692 35 H 4.936838 2.773476 2.175019 1.092673 2.162333 36 H 8.142361 5.735116 5.889317 4.969949 5.710938 37 H 8.607730 6.539595 6.834454 6.335613 7.085177 38 H 10.045141 8.312618 8.564304 8.296168 8.898671 39 H 8.485176 7.226027 6.923657 7.076752 7.228879 40 H 6.732312 5.089010 4.610088 4.610686 4.803280 41 H 3.858140 3.821770 2.738232 3.893422 3.849323 42 H 5.412612 6.117184 5.443433 6.201558 6.128271 43 H 4.982950 5.063080 4.699997 5.107265 5.406705 44 H 2.767635 1.091125 2.192207 2.837243 4.257126 45 H 3.325569 1.090240 2.185570 2.753593 4.193628 46 H 5.997554 4.216370 2.774358 2.168135 1.091676 47 H 6.827409 4.737635 3.522148 2.180243 1.093277 48 H 5.831627 4.259499 2.827615 2.177596 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446424 0.000000 18 C 2.239276 1.373350 0.000000 19 C 7.758363 6.634528 5.716249 0.000000 20 C 3.605398 2.543359 1.472369 4.243996 0.000000 21 C 4.739505 3.041946 2.509635 3.727705 1.405697 22 C 5.995637 4.422627 3.783488 2.459043 2.430284 23 C 6.342945 5.227030 4.283922 1.432344 2.811656 24 C 5.549637 4.957362 3.771778 2.460627 2.429778 25 C 4.163153 3.773784 2.491635 3.730148 1.405300 26 C 3.876198 6.263450 5.776103 10.311046 6.779721 27 C 4.903552 7.279154 6.600974 10.574786 7.415866 28 C 6.160193 8.572529 7.957176 11.920255 8.801564 29 C 6.600814 9.015117 8.588129 12.954939 9.583070 30 C 5.881001 8.222875 7.977953 12.750093 9.107284 31 C 4.529828 6.853090 6.613905 11.494430 7.765688 32 H 6.749899 7.918906 7.000518 8.722801 7.050044 33 H 5.728210 7.641512 7.203633 11.203784 8.037195 34 H 2.513211 4.260383 3.235717 7.105474 3.817600 35 H 2.123491 4.279261 4.344677 9.820715 5.712797 36 H 3.505942 1.079793 2.212359 6.627384 2.942546 37 H 4.850014 2.754130 2.735151 4.592684 2.164094 38 H 6.886462 5.087670 4.658354 2.677172 3.413848 39 H 6.188323 5.896161 4.641108 2.680403 3.412977 40 H 3.777106 4.040914 2.689350 4.604156 2.152938 41 H 4.935791 7.197778 6.344058 9.831058 6.973295 42 H 7.667052 10.083705 9.667035 13.976333 10.656360 43 H 6.514878 8.766123 8.664222 13.629506 9.868452 44 H 3.386014 5.125854 4.983032 9.831315 6.087373 45 H 2.561359 3.911998 3.503611 8.068770 4.427992 46 H 2.772766 4.832784 4.218130 8.602707 5.111692 47 H 2.706687 4.529150 4.431388 9.473236 5.616069 48 H 3.444913 5.739789 5.429821 10.267622 6.549920 21 22 23 24 25 21 C 0.000000 22 C 1.387759 0.000000 23 C 2.418520 1.405643 0.000000 24 C 2.792172 2.428762 1.404576 0.000000 25 C 2.418223 2.793753 2.419432 1.388828 0.000000 26 C 8.054674 9.094343 9.049813 7.935833 6.726111 27 C 8.748149 9.655157 9.412320 8.186878 7.103177 28 C 10.134577 11.043648 10.780686 9.536856 8.476000 29 C 10.877807 11.886784 11.752591 10.565382 9.423107 30 C 10.336695 11.444999 11.473366 10.380373 9.149782 31 C 8.972920 10.103933 10.189910 9.145667 7.883708 32 H 7.839179 8.257711 7.944600 7.155222 6.676725 33 H 9.072652 10.017051 10.044882 9.116785 8.074125 34 H 5.149190 6.027893 5.858728 4.727094 3.548496 35 H 6.822669 8.091771 8.418715 7.550840 6.174059 36 H 2.939727 4.264870 5.291748 5.297934 4.297718 37 H 1.084976 2.135757 3.396127 3.876861 3.406220 38 H 2.150582 1.084546 2.158894 3.410329 3.878257 39 H 3.876718 3.410626 2.158086 1.084559 2.150652 40 H 3.399137 3.877251 3.402133 2.146156 1.083516 41 H 8.323740 9.115816 8.740031 7.461810 6.480240 42 H 11.956786 12.955111 12.793550 11.587250 10.466527 43 H 11.049433 12.210304 12.324040 11.279048 10.015773 44 H 7.056151 8.206827 8.514292 7.729766 6.498837 45 H 5.379500 6.471791 6.760610 6.028529 4.841240 46 H 6.473702 7.459084 7.335787 6.169635 4.939546 47 H 6.822471 7.977238 8.128441 7.151732 5.838700 48 H 7.862311 8.963172 8.960258 7.837601 6.555431 26 27 28 29 30 26 C 0.000000 27 C 1.397998 0.000000 28 C 2.413109 1.389584 0.000000 29 C 2.832452 2.435899 1.389670 0.000000 30 C 2.450531 2.795529 2.389646 1.394592 0.000000 31 C 1.398301 2.385156 2.727730 2.398759 1.387517 32 H 5.612665 5.558156 6.377941 7.168010 7.210970 33 H 3.043870 3.475765 3.858300 3.892248 3.499898 34 H 3.210510 3.628359 5.017523 5.901070 5.656595 35 H 2.760821 4.045471 5.002330 5.054921 4.096520 36 H 7.316420 8.353753 9.641694 10.052915 9.215656 37 H 8.358986 9.191322 10.561524 11.189608 10.524864 38 H 10.072921 10.678075 12.067044 12.879585 12.391950 39 H 8.156173 8.223133 9.522877 10.645971 10.602465 40 H 5.905807 6.168586 7.522331 8.520501 8.338899 41 H 2.150447 1.081449 2.148978 3.409429 3.876811 42 H 3.915772 3.409221 2.147432 1.083646 2.170201 43 H 3.415504 3.878815 3.388971 2.170863 1.083973 44 H 2.733899 3.974082 4.903539 4.955332 4.025051 45 H 3.466031 4.491015 5.710630 6.128901 5.424366 46 H 3.342622 3.694611 4.799621 5.512098 5.283215 47 H 4.029737 4.760217 5.690991 6.022502 5.463302 48 H 2.684046 3.213251 3.975068 4.304536 3.919814 31 32 33 34 35 31 C 0.000000 32 H 6.483912 0.000000 33 H 3.046253 4.167450 0.000000 34 H 4.450333 4.857322 4.846181 0.000000 35 H 2.821548 7.141318 4.804045 3.538849 0.000000 36 H 7.849231 8.722694 8.573800 5.297119 5.226368 37 H 9.141328 8.330514 9.278476 5.689005 6.841120 38 H 11.037091 9.025286 10.869600 7.053708 8.964104 39 H 9.442136 7.171858 9.364581 4.997730 8.084652 40 H 7.128632 6.297363 7.466121 2.751700 5.625698 41 H 3.373404 5.183495 4.021738 3.191385 4.534325 42 H 3.394545 7.941080 4.654670 6.953845 6.063649 43 H 2.135922 8.012419 4.049993 6.574089 4.562552 44 H 2.792335 5.177666 2.741235 3.623916 2.604835 45 H 4.102032 4.599940 3.821246 2.525555 3.063772 46 H 4.281749 7.317323 6.163670 2.697812 3.063312 47 H 4.465196 8.552022 6.812289 3.958010 2.528312 48 H 3.114401 7.831630 5.679350 3.790934 2.480777 36 37 38 39 40 36 H 0.000000 37 H 2.319467 0.000000 38 H 4.727493 2.461993 0.000000 39 H 6.312233 4.961356 4.304714 0.000000 40 H 4.766984 4.301893 4.961765 2.477277 0.000000 41 H 8.273465 8.878059 10.160798 7.394073 5.499717 42 H 11.117491 12.273168 13.952307 11.627857 9.545015 43 H 9.708729 11.152689 13.124740 11.555305 9.248667 44 H 6.016596 7.077254 9.017193 8.239007 6.054265 45 H 4.817476 5.497135 7.296906 6.592799 4.522949 46 H 5.846438 6.912849 8.486311 6.391475 4.055515 47 H 5.425209 7.014124 8.910281 7.564661 5.173928 48 H 6.740285 8.146886 9.955307 8.097838 5.712274 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960189 2.535914 0.000000 44 H 4.462818 5.952283 4.499316 0.000000 45 H 4.571820 7.184507 6.068037 1.775092 0.000000 46 H 3.532783 6.474817 6.117481 4.771798 4.395196 47 H 4.927634 6.944446 6.044578 4.952251 4.849903 48 H 3.563887 5.207899 4.621907 4.450295 4.753591 46 47 48 46 H 0.000000 47 H 1.778624 0.000000 48 H 1.773143 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320778 0.0727512 0.0650934 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8346272762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7759812783 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000550 0.000233 -0.000354 Rot= 1.000000 -0.000001 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120217 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001956 0.000005983 -0.000021922 2 9 0.000001918 0.000001428 -0.000003252 3 9 0.000005329 -0.000000646 -0.000003337 4 8 0.000000448 0.000006232 0.000004194 5 7 0.000000109 0.000007573 -0.000007124 6 7 0.000003100 -0.000003862 -0.000009874 7 7 0.000004797 0.000002833 0.000000243 8 7 -0.000006981 -0.000000072 0.000000898 9 7 0.027137599 -0.015856535 0.024748996 10 6 -0.000002126 0.000000652 -0.000001112 11 6 -0.000006722 0.000003636 0.000008538 12 6 -0.000005250 -0.000001116 0.000000232 13 6 0.000000961 -0.000013535 0.000004706 14 6 -0.000005716 -0.000000492 -0.000004791 15 6 -0.000000605 0.000003963 -0.000002928 16 6 -0.000022031 0.000009491 -0.000000180 17 6 0.000026313 -0.000000819 -0.000002862 18 6 -0.000037277 0.000006321 -0.000007239 19 6 -0.026547981 0.015514432 -0.024211810 20 6 0.000076320 -0.000039051 0.000069985 21 6 -0.000062158 0.000038223 -0.000128139 22 6 0.000403340 -0.000164465 -0.000155689 23 6 -0.000764126 0.000446526 -0.000701315 24 6 -0.000074412 -0.000029424 0.000460046 25 6 -0.000117680 0.000067568 -0.000039854 26 6 0.000014541 0.000001962 0.000003422 27 6 -0.000001808 -0.000000830 -0.000001577 28 6 -0.000004686 0.000001742 0.000003334 29 6 0.000001555 -0.000000073 -0.000000294 30 6 -0.000000793 -0.000000553 -0.000000152 31 6 -0.000001360 -0.000000197 0.000000941 32 1 -0.000000404 0.000000692 0.000000570 33 1 -0.000000797 0.000000444 0.000000916 34 1 -0.000008044 -0.000011005 0.000007081 35 1 0.000004508 0.000003534 -0.000002243 36 1 0.000002837 0.000001455 -0.000002178 37 1 -0.000010757 0.000004024 -0.000010680 38 1 -0.000008431 0.000000501 0.000017763 39 1 0.000015240 -0.000004148 -0.000010532 40 1 -0.000011424 0.000004279 -0.000005407 41 1 0.000000066 0.000000540 0.000001396 42 1 0.000000323 -0.000000115 -0.000000315 43 1 0.000000129 -0.000000073 -0.000000281 44 1 -0.000008061 -0.000009694 0.000001502 45 1 0.000010023 0.000003691 0.000001897 46 1 0.000003107 0.000002459 -0.000003002 47 1 0.000003470 -0.000002195 0.000004444 48 1 -0.000004443 -0.000001285 -0.000003013 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137599 RMS 0.004665077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004971 RMS 0.002481835 Search for a local minimum. Step number 256 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312008 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 -0.00002 0.00000 -0.00002 -0.00002 3.31650 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26917 R3 2.58097 -0.00000 0.00000 -0.00000 -0.00000 2.58097 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55921 -0.00000 0.00000 -0.00000 -0.00000 2.55921 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73527 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49801 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61740 0.00000 0.00000 0.00000 0.00000 2.61741 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94977 -0.00000 0.00000 -0.00000 -0.00000 2.94977 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97289 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59526 -0.00001 0.00000 -0.00002 -0.00002 2.59524 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78237 0.00005 0.00000 0.00007 0.00007 2.78244 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65638 -0.00012 0.00000 -0.00014 -0.00014 2.65624 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62248 0.00012 0.00000 0.00015 0.00015 2.62264 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65426 -0.00034 0.00000 -0.00043 -0.00043 2.65384 R40 2.62451 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.64183 -0.00000 0.00000 -0.00000 -0.00000 2.64183 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04780 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86815 -0.00001 0.00000 -0.00001 -0.00001 1.86814 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10185 0.00000 0.00000 0.00001 0.00001 2.10185 A5 2.26489 -0.00000 0.00000 -0.00000 -0.00000 2.26488 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96725 0.00001 0.00000 0.00002 0.00002 1.96726 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A16 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A17 1.85683 0.00000 0.00000 0.00000 0.00000 1.85684 A18 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A19 1.91593 -0.00000 0.00000 -0.00000 -0.00000 1.91593 A20 1.90116 0.00000 0.00000 0.00000 0.00000 1.90116 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91649 -0.00000 0.00000 -0.00000 -0.00000 1.91649 A25 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A26 1.92867 0.00000 0.00000 0.00000 0.00000 1.92867 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92623 -0.00001 0.00000 -0.00001 -0.00001 1.92622 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91501 0.00000 0.00000 0.00001 0.00001 1.91502 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89432 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16306 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93160 0.00001 0.00000 0.00002 0.00002 1.93162 A43 2.11017 -0.00001 0.00000 -0.00001 -0.00001 2.11016 A44 2.24111 -0.00001 0.00000 -0.00001 -0.00001 2.24110 A45 1.98852 -0.00002 0.00000 -0.00002 -0.00002 1.98850 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21066 0.00001 0.00000 0.00001 0.00001 2.21067 A48 2.11819 0.00003 0.00000 0.00004 0.00004 2.11823 A49 2.09339 0.00004 0.00000 0.00005 0.00005 2.09344 A50 2.07161 -0.00007 0.00000 -0.00009 -0.00009 2.07151 A51 2.11035 -0.00002 0.00000 -0.00003 -0.00003 2.11032 A52 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09628 A53 2.07636 0.00003 0.00000 0.00003 0.00003 2.07639 A54 2.09346 0.00007 0.00000 0.00009 0.00009 2.09354 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09968 0.00001 0.00000 0.00001 0.00001 2.09969 A59 2.08736 -0.00002 0.00000 -0.00002 -0.00002 2.08734 A60 2.09477 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08868 -0.00003 0.00000 -0.00004 -0.00004 2.08864 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10877 -0.00002 0.00000 -0.00003 -0.00003 2.10874 A64 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A65 2.09375 0.00002 0.00000 0.00003 0.00003 2.09378 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09294 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 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-0.00000 -3.13998 D120 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D122 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032643 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.382029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012804 7.923770 6.659156 2 9 0 -2.049531 10.793394 2.835250 3 9 0 2.376280 9.526702 -0.064988 4 8 0 1.080656 8.396648 4.428101 5 7 0 1.117032 11.147989 5.105485 6 7 0 2.114176 10.853608 5.983578 7 7 0 2.782897 12.458092 4.518127 8 7 0 -0.512430 7.355136 6.482071 9 7 0 3.796659 4.317323 12.037952 10 6 0 3.082518 11.667430 5.589259 11 6 0 1.542309 12.097409 4.238423 12 6 0 -0.119826 10.396327 5.121953 13 6 0 -0.069535 9.166425 4.162068 14 6 0 -1.365126 8.293232 4.346142 15 6 0 -1.340721 7.064585 3.417006 16 6 0 -1.496189 7.844613 5.779553 17 6 0 -2.218541 7.247960 8.039457 18 6 0 -0.891798 7.016734 7.770475 19 6 0 3.000590 4.782658 11.311752 20 6 0 0.107017 6.452403 8.693444 21 6 0 -0.131308 6.384597 10.077053 22 6 0 0.810602 5.837072 10.936773 23 6 0 2.025626 5.348191 10.426951 24 6 0 2.278304 5.420928 9.047437 25 6 0 1.327864 5.967240 8.194638 26 6 0 0.044718 9.657198 2.719320 27 6 0 1.171872 9.350985 1.951105 28 6 0 1.279471 9.837391 0.653887 29 6 0 0.299676 10.633162 0.072569 30 6 0 -0.829714 10.947070 0.828101 31 6 0 -0.934165 10.457473 2.122160 32 1 0 4.037230 11.697222 6.095696 33 1 0 0.921708 12.481197 3.441167 34 1 0 0.968428 8.013307 5.317741 35 1 0 -2.228985 8.914653 4.098113 36 1 0 -2.764928 7.040703 8.947451 37 1 0 -1.052848 6.780679 10.490653 38 1 0 0.619274 5.792014 12.003371 39 1 0 3.216978 5.047155 8.653127 40 1 0 1.521450 6.017578 7.129742 41 1 0 1.961561 8.745475 2.374521 42 1 0 0.425726 10.993827 -0.941493 43 1 0 -1.628604 11.563352 0.431909 44 1 0 -0.947017 11.053878 4.850042 45 1 0 -0.260199 10.057438 6.148633 46 1 0 -0.443999 6.473149 3.611550 47 1 0 -2.222074 6.439371 3.583067 48 1 0 -1.329648 7.378265 2.370410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876976 0.000000 3 F 8.765029 5.440927 0.000000 4 O 4.685897 4.252015 4.810770 0.000000 5 N 5.464890 3.912394 5.563099 2.833734 0.000000 6 N 5.943592 5.220349 6.197946 3.086150 1.360883 7 N 7.663826 5.381046 5.455578 4.404663 2.199197 8 N 2.570326 5.242481 7.478257 2.800261 4.351536 9 N 9.397164 12.680976 13.252784 9.051376 10.094429 10 C 7.232746 5.889518 6.087036 4.006713 2.089735 11 C 6.635380 4.070707 5.081672 3.734265 1.354274 12 C 4.104370 3.018349 5.821611 2.433373 1.447440 13 C 4.054932 2.885803 4.896918 1.409350 2.494910 14 C 2.863805 3.000335 5.914189 2.449339 3.858412 15 C 3.747745 3.839904 5.657066 2.942749 5.056253 16 C 1.755018 4.203619 7.210000 2.961638 4.265628 17 C 1.729972 6.299400 9.590990 5.024548 5.911385 18 C 2.560549 6.321388 8.852952 4.119006 5.310822 19 C 8.226429 11.553517 12.342039 8.008228 9.087517 20 C 4.004564 7.603508 9.555679 4.787611 5.995174 21 C 4.728011 8.692570 10.909712 6.117832 6.997481 22 C 6.104977 9.918678 11.709119 6.999084 7.893267 23 C 6.798210 10.192696 11.298836 6.795017 7.923458 24 C 6.321703 9.283578 9.995163 5.623837 7.048884 25 C 5.002711 7.963768 9.054853 4.488868 6.035518 26 C 5.279727 2.385426 3.633949 2.362644 3.010997 27 C 6.458653 3.638639 2.355017 2.656047 3.630750 28 C 7.625538 4.093231 1.347701 4.044745 4.643359 29 C 7.854709 3.629993 2.357002 4.958082 5.124779 30 C 6.921519 2.353767 3.618487 4.807720 4.703850 31 C 5.596850 1.365790 4.075413 3.691052 3.685709 32 H 8.016197 6.963912 6.739729 4.734553 3.132050 33 H 6.826857 3.470457 4.810192 4.205097 2.141390 34 H 4.202097 4.795802 5.765951 0.975195 3.145372 35 H 2.855724 2.270836 6.238147 3.366147 4.147097 36 H 2.465268 7.207877 10.669409 6.087005 6.833748 37 H 4.452915 8.700600 11.433333 6.627045 7.265108 38 H 6.804191 10.779182 12.754617 8.023822 8.747289 39 H 7.145699 9.726411 9.837614 5.799467 7.363132 40 H 4.941101 7.348673 8.050393 3.626726 5.530126 41 H 6.616464 4.527151 2.594901 2.261606 3.734095 42 H 8.889240 4.520050 2.593333 6.000567 6.088318 43 H 7.344466 2.558528 4.520393 5.773878 5.436301 44 H 4.163886 2.311445 6.126508 3.369030 2.081923 45 H 3.519944 3.836906 6.770657 2.741596 2.043092 46 H 4.241575 4.673852 5.549333 2.586731 5.150028 47 H 3.505854 4.421144 6.632102 3.931036 5.969796 48 H 4.639389 3.520996 4.927560 3.328777 5.260959 6 7 8 9 10 6 N 0.000000 7 N 2.273566 0.000000 8 N 4.403052 6.384076 0.000000 9 N 9.066930 11.128684 7.659267 0.000000 10 C 1.324945 1.364641 5.684773 9.804066 0.000000 11 C 2.218026 1.321888 5.634276 11.244754 2.093295 12 C 2.437677 3.611272 3.354535 10.006208 3.476936 13 C 3.306521 4.370151 2.976464 10.024510 4.269349 14 C 4.619769 5.880624 2.483810 10.080468 5.719448 15 C 5.734135 6.877980 3.188277 10.404847 6.743137 16 C 4.704298 6.417629 1.304187 8.923205 5.967805 17 C 5.999982 8.034901 2.312522 7.794821 7.323689 18 C 5.191386 7.327314 1.385071 6.890560 6.494756 19 C 8.125983 10.252464 6.502674 1.173725 8.952861 20 C 5.544608 7.788576 2.467552 5.418281 6.759148 21 C 6.463033 8.733933 3.743139 4.852595 7.640503 22 C 7.169316 9.430105 4.888691 3.526865 8.231074 23 C 7.075382 9.275686 5.102120 2.606641 8.028266 24 C 6.239246 8.383970 4.255639 3.530797 7.185022 25 C 5.420671 7.600330 2.871554 4.856773 6.508377 26 C 4.045916 4.310260 4.446144 11.376653 4.637436 27 C 4.405298 4.340405 5.229717 11.574616 4.717271 28 C 5.489539 4.905173 6.583330 12.899781 5.563984 29 C 6.187166 5.409227 7.244769 13.974588 6.264805 30 C 5.937522 5.380561 6.705971 13.820914 6.204281 31 C 4.935570 4.853832 5.367605 12.585908 5.442289 32 H 2.102948 2.154298 6.300984 9.477932 1.081130 33 H 3.245748 2.150442 6.130282 12.199135 3.153667 34 H 3.134228 4.867011 1.995443 8.174377 4.230332 35 H 5.116402 6.152344 3.325945 10.976560 6.165497 36 H 6.865017 8.930028 3.354209 7.747414 8.177817 37 H 6.850731 9.089391 4.085435 5.655084 8.062583 38 H 8.005772 10.254109 5.848834 3.503097 9.040405 39 H 6.485180 8.497567 4.893745 3.510802 7.296123 40 H 5.005218 7.063428 2.518970 5.670800 6.060598 41 H 4.182440 4.364993 4.992558 10.786938 4.486525 42 H 7.129315 6.124359 8.320427 14.980150 7.082585 43 H 6.732991 6.079398 7.453818 14.718651 6.985969 44 H 3.270461 3.999280 4.066089 10.933878 4.142467 45 H 2.509738 4.205012 2.734454 9.170120 3.752163 46 H 5.599928 6.859613 3.003743 9.676519 6.582417 47 H 6.637093 7.883469 3.487941 10.593080 7.713372 48 H 6.082180 6.879706 4.192151 11.362647 6.944431 11 12 13 14 15 11 C 0.000000 12 C 2.537124 0.000000 13 C 3.345824 1.560952 0.000000 14 C 4.789211 2.564306 1.573183 0.000000 15 C 5.857977 3.936741 2.566858 1.540605 0.000000 16 C 5.449204 2.972887 2.529582 1.507682 2.492838 17 C 7.218658 4.777934 4.830413 3.932110 4.708636 18 C 6.649326 4.362598 4.279941 3.685044 4.376816 19 C 10.279307 8.919859 8.930905 8.938866 9.294148 20 C 7.333033 5.325556 5.284927 4.945189 5.505589 21 C 8.338274 6.375510 6.536775 6.165106 6.803035 22 C 9.197560 7.447458 7.599728 7.362265 7.917189 23 C 9.169701 7.630835 7.630030 7.559544 7.963519 24 C 8.260975 6.776065 6.588469 6.605066 6.892076 25 C 7.299082 5.581578 5.333773 5.241504 5.581333 26 C 3.241155 2.519133 1.528212 2.548452 3.021232 27 C 3.593312 3.579874 2.542343 3.645738 3.699948 28 C 4.245664 4.715301 3.818029 4.796985 4.710486 29 C 4.587209 5.072312 4.360233 5.148811 5.158575 30 C 4.310460 4.386847 3.855374 4.439159 4.694385 31 C 3.647037 3.108962 2.564296 3.133012 3.654258 32 H 3.135961 4.463364 5.197054 6.620690 7.586769 33 H 1.080766 2.873416 3.534116 4.856711 5.870166 34 H 4.263116 2.627054 1.934587 2.543194 3.137680 35 H 4.936829 2.773474 2.175018 1.092673 2.162330 36 H 8.142329 5.735087 5.889290 4.969942 5.710934 37 H 8.607720 6.539601 6.834448 6.335641 7.085193 38 H 10.045120 8.312634 8.564295 8.296210 8.898690 39 H 8.485294 7.226140 6.923811 7.076922 7.229081 40 H 6.732349 5.089052 4.610159 4.610787 4.803401 41 H 3.858155 3.821762 2.738224 3.893412 3.849315 42 H 5.412594 6.117190 5.443437 6.201568 6.128277 43 H 4.982916 5.063090 4.700005 5.107282 5.406717 44 H 2.767630 1.091125 2.192206 2.837234 4.257118 45 H 3.325571 1.090240 2.185566 2.753591 4.193624 46 H 5.997557 4.216365 2.774352 2.168134 1.091676 47 H 6.827405 4.737628 3.522143 2.180240 1.093276 48 H 5.831631 4.259502 2.827620 2.177599 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446417 0.000000 18 C 2.239295 1.373340 0.000000 19 C 7.758983 6.635130 5.716854 0.000000 20 C 3.605451 2.543390 1.472404 4.244567 0.000000 21 C 4.739520 3.041995 2.509630 3.728200 1.405621 22 C 5.995701 4.422754 3.783545 2.459359 2.430266 23 C 6.342997 5.227064 4.283954 1.432919 2.811653 24 C 5.549786 4.957388 3.771841 2.460936 2.429762 25 C 4.163225 3.773767 2.491637 3.730636 1.405226 26 C 3.876194 6.263436 5.776095 10.311557 6.779731 27 C 4.903542 7.279124 6.600949 10.575232 7.415850 28 C 6.160187 8.572508 7.957157 11.920682 8.801550 29 C 6.600818 9.015116 8.588127 12.955406 9.583076 30 C 5.881013 8.222890 7.977967 12.750614 9.107312 31 C 4.529838 6.853102 6.613921 11.494974 7.765721 32 H 6.749909 7.918890 7.000512 8.723133 7.050036 33 H 5.728192 7.641480 7.203615 11.204256 8.037195 34 H 2.513178 4.260313 3.235661 7.105979 3.817567 35 H 2.123491 4.279272 4.344699 9.821324 5.712849 36 H 3.505931 1.079790 2.212343 6.627962 2.942564 37 H 4.850048 2.754188 2.735146 4.593109 2.164026 38 H 6.886528 5.087788 4.658400 2.677275 3.413816 39 H 6.188469 5.896186 4.641160 2.680498 3.412947 40 H 3.777197 4.040911 2.689353 4.604572 2.152872 41 H 4.935770 7.197729 6.344015 9.831460 6.973256 42 H 7.667057 10.083706 9.667033 13.976786 10.656365 43 H 6.514895 8.766153 8.664247 13.630049 9.868493 44 H 3.385995 5.125833 4.983022 9.831861 6.087389 45 H 2.561345 3.911967 3.503593 8.069314 4.428000 46 H 2.772770 4.832773 4.218136 8.603258 5.111721 47 H 2.706689 4.529155 4.431408 9.473832 5.616119 48 H 3.444919 5.739791 5.429836 10.268190 6.549960 21 22 23 24 25 21 C 0.000000 22 C 1.387839 0.000000 23 C 2.418455 1.405420 0.000000 24 C 2.791952 2.428357 1.404349 0.000000 25 C 2.418027 2.793530 2.419362 1.388906 0.000000 26 C 8.054634 9.094310 9.049813 7.935991 6.726170 27 C 8.748072 9.655068 9.412291 8.187030 7.103222 28 C 10.134502 11.043557 10.780651 9.537007 8.476045 29 C 10.877763 11.886734 11.752576 10.565539 9.423163 30 C 10.336684 11.444998 11.473375 10.380536 9.149848 31 C 8.972916 10.103946 10.189930 9.145830 7.883778 32 H 7.839126 8.257634 7.944590 7.155310 6.676745 33 H 9.072616 10.017028 10.044879 9.116909 8.074162 34 H 5.149093 6.027805 5.858715 4.727244 3.548538 35 H 6.822694 8.091839 8.418761 7.550998 6.174134 36 H 2.939801 4.265037 5.291778 5.297911 4.297674 37 H 1.084980 2.135852 3.396039 3.876644 3.406047 38 H 2.150635 1.084559 2.158681 3.409932 3.878048 39 H 3.876511 3.410229 2.157868 1.084571 2.150702 40 H 3.398963 3.877032 3.402037 2.146246 1.083518 41 H 8.323631 9.115683 8.739981 7.461953 6.480272 42 H 11.956740 12.955055 12.793529 11.587406 10.466581 43 H 11.049444 12.210332 12.324062 11.279213 10.015845 44 H 7.056147 8.206862 8.514304 7.729874 6.498869 45 H 5.379484 6.471815 6.760621 6.028622 4.841260 46 H 6.473665 7.459055 7.335820 6.169843 4.939649 47 H 6.822474 7.977273 8.128492 7.151921 5.838798 48 H 7.862298 8.963176 8.960296 7.837804 6.555531 26 27 28 29 30 26 C 0.000000 27 C 1.397998 0.000000 28 C 2.413110 1.389584 0.000000 29 C 2.832455 2.435898 1.389669 0.000000 30 C 2.450533 2.795528 2.389644 1.394592 0.000000 31 C 1.398303 2.385156 2.727730 2.398760 1.387517 32 H 5.612644 5.558124 6.377892 7.167956 7.210925 33 H 3.043871 3.475787 3.858321 3.892249 3.499877 34 H 3.210515 3.628362 5.017526 5.901076 5.656602 35 H 2.760827 4.045474 5.002340 5.054939 4.096543 36 H 7.316404 8.353721 9.641672 10.052915 9.215672 37 H 8.358984 9.191285 10.561494 11.189611 10.524900 38 H 10.072902 10.678000 12.066969 12.879553 12.391967 39 H 8.156335 8.223291 9.523032 10.646131 10.602630 40 H 5.905878 6.168638 7.522382 8.520566 8.338978 41 H 2.150445 1.081449 2.148979 3.409429 3.876810 42 H 3.915775 3.409221 2.147431 1.083646 2.170202 43 H 3.415506 3.878814 3.388970 2.170862 1.083973 44 H 2.733904 3.974088 4.903551 4.955350 4.025069 45 H 3.466029 4.491007 5.710626 6.128905 5.424377 46 H 3.342617 3.694599 4.799609 5.512091 5.283213 47 H 4.029741 4.760217 5.690998 6.022516 5.463319 48 H 2.684055 3.213260 3.975079 4.304547 3.919824 31 32 33 34 35 31 C 0.000000 32 H 6.483883 0.000000 33 H 3.046228 4.167448 0.000000 34 H 4.450342 4.857365 4.846210 0.000000 35 H 2.821568 7.141322 4.804028 3.538836 0.000000 36 H 7.849243 8.722674 8.573764 5.297047 5.226376 37 H 9.141366 8.330482 9.278471 5.688931 6.841177 38 H 11.037120 9.025216 10.869590 7.053630 8.964182 39 H 9.442302 7.171935 9.364709 4.997883 8.084813 40 H 7.128717 6.297362 7.466167 2.751748 5.625796 41 H 3.373403 5.183470 4.021771 3.191383 4.534321 42 H 3.394546 7.941017 4.654672 6.953850 6.063669 43 H 2.135922 8.012371 4.049959 6.574097 4.562579 44 H 2.792348 5.177670 2.741223 3.623913 2.604827 45 H 4.102042 4.599955 3.821242 2.525544 3.063773 46 H 4.281751 7.317331 6.163670 2.697800 3.063309 47 H 4.465210 8.552029 6.812280 3.957989 2.528308 48 H 3.114411 7.831636 5.679352 3.790935 2.480777 36 37 38 39 40 36 H 0.000000 37 H 2.319547 0.000000 38 H 4.727652 2.462066 0.000000 39 H 6.312215 4.961151 4.304302 0.000000 40 H 4.766958 4.301750 4.961558 2.477345 0.000000 41 H 8.273413 8.877988 10.160680 7.394223 5.499750 42 H 11.117494 12.273172 13.952269 11.628015 9.545077 43 H 9.708762 11.152748 13.124788 11.555472 9.248753 44 H 6.016572 7.077282 9.017239 8.239116 6.054311 45 H 4.817442 5.497142 7.296935 6.592889 4.522977 46 H 5.846424 6.912837 8.486292 6.391690 4.055639 47 H 5.425211 7.014152 8.910323 7.564858 5.174050 48 H 6.740285 8.146905 9.955321 8.098050 5.712396 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462819 5.952303 4.499337 0.000000 45 H 4.571803 7.184511 6.068052 1.775092 0.000000 46 H 3.532765 6.474809 6.117482 4.771789 4.395191 47 H 4.927626 6.944462 6.044600 4.952239 4.849896 48 H 3.563893 5.207910 4.621917 4.450294 4.753594 46 47 48 46 H 0.000000 47 H 1.778625 0.000000 48 H 1.773144 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319362 0.0726988 0.0650425 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9625518448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9039200235 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000520 -0.000241 0.000368 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157216 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000360 -0.000009507 0.000010597 2 9 -0.000000862 -0.000000506 0.000001856 3 9 -0.000002187 0.000001052 0.000002417 4 8 -0.000004242 -0.000003320 0.000017231 5 7 -0.000006439 0.000004682 -0.000007816 6 7 0.000004450 -0.000008344 -0.000005222 7 7 -0.000003485 -0.000001340 -0.000000084 8 7 0.000001041 -0.000010960 -0.000004475 9 7 -0.015867780 0.009273600 -0.014472375 10 6 0.000000438 -0.000000053 0.000001272 11 6 -0.000003368 0.000009581 0.000004188 12 6 0.000000998 0.000003202 -0.000001653 13 6 0.000005609 -0.000004439 0.000002415 14 6 -0.000006665 0.000003467 -0.000007727 15 6 -0.000002254 -0.000001717 -0.000000198 16 6 0.000009467 0.000000411 0.000001359 17 6 -0.000012321 0.000011092 0.000004651 18 6 0.000021253 -0.000008228 0.000002614 19 6 0.015522476 -0.009072111 0.014159310 20 6 -0.000044181 0.000025371 -0.000040568 21 6 0.000030269 -0.000035838 0.000072619 22 6 -0.000235936 0.000097780 0.000091296 23 6 0.000446548 -0.000261464 0.000410355 24 6 0.000043354 0.000017131 -0.000268684 25 6 0.000075500 -0.000023962 0.000025523 26 6 0.000011372 0.000001427 0.000000320 27 6 -0.000000348 -0.000002759 -0.000000207 28 6 0.000003535 -0.000000264 -0.000001550 29 6 -0.000000124 0.000000489 0.000000370 30 6 0.000000149 -0.000000931 -0.000000528 31 6 0.000001132 -0.000000463 -0.000000899 32 1 -0.000000728 0.000000625 0.000000619 33 1 -0.000000653 0.000001051 0.000000648 34 1 0.000000271 -0.000001259 -0.000007993 35 1 0.000003866 0.000004986 -0.000001971 36 1 -0.000001495 0.000002553 0.000001820 37 1 0.000004409 -0.000006057 0.000006049 38 1 0.000004032 -0.000000763 -0.000010453 39 1 -0.000008641 0.000003332 0.000006607 40 1 0.000006508 -0.000003866 0.000003303 41 1 0.000000940 0.000000899 -0.000000158 42 1 0.000000290 -0.000000186 0.000000085 43 1 0.000000320 -0.000000145 -0.000000113 44 1 -0.000008767 -0.000010046 0.000001014 45 1 0.000011093 0.000006387 0.000004152 46 1 0.000003142 0.000002704 -0.000003984 47 1 0.000003084 -0.000003682 0.000002646 48 1 -0.000004708 0.000000386 0.000001324 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867780 RMS 0.002727914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023392995 RMS 0.001451260 Search for a local minimum. Step number 257 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311986 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00001 0.00000 0.00002 0.00002 3.31652 R2 3.26917 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58097 0.00000 0.00000 0.00000 0.00000 2.58097 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55921 0.00000 0.00000 0.00000 0.00000 2.55921 R9 2.73527 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57880 0.00000 0.00000 0.00000 0.00000 2.57880 R12 2.49801 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94977 0.00000 0.00000 0.00000 0.00000 2.94977 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06026 R21 2.97289 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59524 0.00001 0.00000 0.00002 0.00002 2.59526 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78244 -0.00003 0.00000 -0.00007 -0.00007 2.78237 R32 2.70782 -0.00051 0.00000 -0.00109 -0.00109 2.70674 R33 2.65624 0.00007 0.00000 0.00015 0.00015 2.65638 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62264 -0.00007 0.00000 -0.00015 -0.00015 2.62248 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65384 0.00020 0.00000 0.00043 0.00043 2.65426 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62451 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64183 0.00000 0.00000 0.00000 0.00000 2.64183 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86814 0.00000 0.00000 0.00001 0.00001 1.86815 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A5 2.26488 0.00000 0.00000 0.00000 0.00000 2.26489 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96726 -0.00001 0.00000 -0.00001 -0.00001 1.96725 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01420 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14791 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A16 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A17 1.85684 -0.00000 0.00000 -0.00000 -0.00000 1.85683 A18 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A19 1.91593 0.00000 0.00000 0.00000 0.00000 1.91593 A20 1.90116 0.00000 0.00000 0.00000 0.00000 1.90116 A21 1.91832 -0.00000 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Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032667 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.633250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012257 7.923325 6.659774 2 9 0 -2.049442 10.793015 2.835850 3 9 0 2.376177 9.526616 -0.064805 4 8 0 1.081034 8.396473 4.428406 5 7 0 1.117280 11.147828 5.105776 6 7 0 2.114539 10.853502 5.983759 7 7 0 2.782984 12.458061 4.518264 8 7 0 -0.511856 7.354839 6.482511 9 7 0 3.779373 4.327943 12.021351 10 6 0 3.082779 11.667401 5.589351 11 6 0 1.542394 12.097295 4.238684 12 6 0 -0.119516 10.396074 5.122365 13 6 0 -0.069229 9.166177 4.162472 14 6 0 -1.364756 8.292905 4.346650 15 6 0 -1.340354 7.064262 3.417507 16 6 0 -1.495685 7.844264 5.780067 17 6 0 -2.217884 7.247555 8.040014 18 6 0 -0.891138 7.016410 7.770932 19 6 0 3.001186 4.782756 11.311569 20 6 0 0.107743 6.452139 8.693811 21 6 0 -0.130574 6.384296 10.077498 22 6 0 0.811305 5.836866 10.937184 23 6 0 2.026527 5.348017 10.427189 24 6 0 2.279182 5.420818 9.047442 25 6 0 1.328646 5.967072 8.194839 26 6 0 0.044868 9.656957 2.719716 27 6 0 1.171972 9.350817 1.951397 28 6 0 1.279418 9.837233 0.654170 29 6 0 0.299517 10.632942 0.072946 30 6 0 -0.829823 10.946776 0.828582 31 6 0 -0.934121 10.457170 2.122649 32 1 0 4.037543 11.697255 6.095687 33 1 0 0.921681 12.481054 3.441501 34 1 0 0.968909 8.013120 5.318046 35 1 0 -2.228670 8.914279 4.098695 36 1 0 -2.764203 7.040262 8.948043 37 1 0 -1.052132 6.780305 10.491115 38 1 0 0.620013 5.791774 12.003774 39 1 0 3.217844 5.047139 8.653050 40 1 0 1.522129 6.017476 7.129930 41 1 0 1.961739 8.745357 2.374738 42 1 0 0.425450 10.993617 -0.941127 43 1 0 -1.628790 11.563008 0.432465 44 1 0 -0.946784 11.053563 4.850538 45 1 0 -0.259760 10.057174 6.149060 46 1 0 -0.443578 6.472880 3.611972 47 1 0 -2.221654 6.438991 3.583639 48 1 0 -1.329389 7.377950 2.370915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876939 0.000000 3 F 8.765029 5.440925 0.000000 4 O 4.685926 4.252003 4.810776 0.000000 5 N 5.464925 3.912363 5.563098 2.833742 0.000000 6 N 5.943650 5.220319 6.197919 3.086138 1.360885 7 N 7.663858 5.381007 5.455582 4.404680 2.199194 8 N 2.570332 5.242458 7.478282 2.800294 4.351580 9 N 9.370139 12.654867 13.231414 9.027003 10.070886 10 C 7.232799 5.889483 6.087013 4.006712 2.089734 11 C 6.635402 4.070673 5.081692 3.734291 1.354275 12 C 4.104396 3.018332 5.821613 2.433373 1.447436 13 C 4.054950 2.885787 4.896917 1.409351 2.494908 14 C 2.863807 3.000310 5.914183 2.449347 3.858414 15 C 3.747739 3.839886 5.657057 2.942758 5.056256 16 C 1.755029 4.203593 7.210004 2.961656 4.265652 17 C 1.729958 6.299363 9.591017 5.024598 5.911446 18 C 2.560530 6.321348 8.852980 4.119043 5.310876 19 C 8.225805 11.552916 12.341666 8.007738 9.087085 20 C 4.004509 7.603444 9.555708 4.787631 5.995219 21 C 4.727953 8.692544 10.909825 6.117931 6.997599 22 C 6.104848 9.918613 11.709263 6.999181 7.893368 23 C 6.798159 10.192641 11.298888 6.795030 7.923507 24 C 6.321616 9.283391 9.995000 5.623662 7.048786 25 C 5.002678 7.963665 9.054799 4.488799 6.035496 26 C 5.279731 2.385423 3.633944 2.362644 3.010988 27 C 6.458662 3.638639 2.355013 2.656052 3.630750 28 C 7.625536 4.093233 1.347697 4.044750 4.643355 29 C 7.854692 3.629996 2.357000 4.958084 5.124766 30 C 6.921494 2.353771 3.618485 4.807718 4.703830 31 C 5.596832 1.365792 4.075409 3.691048 3.685688 32 H 8.016260 6.963876 6.739693 4.734546 3.132049 33 H 6.826862 3.470427 4.810243 4.205137 2.141392 34 H 4.202140 4.795785 5.765948 0.975187 3.145388 35 H 2.855718 2.270803 6.238133 3.366151 4.147088 36 H 2.465260 7.207839 10.669437 6.087058 6.833814 37 H 4.452837 8.700549 11.433415 6.627129 7.265224 38 H 6.804060 10.779111 12.754754 8.023914 8.747398 39 H 7.145610 9.726212 9.837434 5.799277 7.363011 40 H 4.941048 7.348538 8.050322 3.626627 5.530065 41 H 6.616488 4.527151 2.594898 2.261617 3.734106 42 H 8.889220 4.520054 2.593332 6.000570 6.088304 43 H 7.344430 2.558534 4.520390 5.773875 5.436277 44 H 4.163881 2.311429 6.126519 3.369031 2.081920 45 H 3.519998 3.836898 6.770655 2.741588 2.043087 46 H 4.241579 4.673834 5.549326 2.586739 5.150035 47 H 3.505840 4.421128 6.632090 3.931046 5.969801 48 H 4.639374 3.520981 4.927547 3.328784 5.260954 6 7 8 9 10 6 N 0.000000 7 N 2.273566 0.000000 8 N 4.403107 6.384130 0.000000 9 N 9.044729 11.108012 7.632528 0.000000 10 C 1.324944 1.364642 5.684833 9.783840 0.000000 11 C 2.218030 1.321885 5.634323 11.222158 2.093298 12 C 2.437672 3.611265 3.354556 9.980960 3.476930 13 C 3.306508 4.370150 2.976483 9.999112 4.269340 14 C 4.619770 5.880623 2.483810 10.054055 5.719449 15 C 5.734132 6.877983 3.188275 10.379074 6.743137 16 C 4.704330 6.417654 1.304180 8.896312 5.967837 17 C 6.000077 8.034972 2.312543 7.768029 7.323784 18 C 5.191469 7.327386 1.385069 6.863497 6.494846 19 C 8.125618 10.252166 6.502067 1.147266 8.952585 20 C 5.544692 7.788659 2.467512 5.391252 6.759251 21 C 6.463206 8.734101 3.743161 4.826473 7.640700 22 C 7.169482 9.430285 4.888671 3.501671 8.231285 23 C 7.075463 9.275793 5.102078 2.579608 8.028384 24 C 6.239176 8.383917 4.255490 3.505579 7.184982 25 C 5.420673 7.600344 2.871482 4.830632 6.508402 26 C 4.045892 4.310248 4.446158 11.351887 4.637413 27 C 4.405274 4.340407 5.229742 11.551267 4.717251 28 C 5.489512 4.905168 6.583350 12.876911 5.563959 29 C 6.187137 5.409207 7.244779 13.950871 6.264773 30 C 5.937492 5.380530 6.705970 13.796076 6.204246 31 C 4.935542 4.853803 5.367603 12.560603 5.442257 32 H 2.102948 2.154299 6.301051 9.459752 1.081130 33 H 3.245753 2.150441 6.130323 12.175937 3.153670 34 H 3.134232 4.867034 1.995490 8.149450 4.230345 35 H 5.116397 6.152326 3.325942 10.949865 6.165487 36 H 6.865122 8.930105 3.354232 7.721417 8.177923 37 H 6.850913 9.089554 4.085449 5.630199 8.062784 38 H 8.005953 10.254301 5.848815 3.482049 9.040632 39 H 6.485079 8.497489 4.893606 3.489701 7.296051 40 H 5.005178 7.063405 2.518885 5.645854 6.060583 41 H 4.182422 4.365010 4.992596 10.764501 4.486514 42 H 7.129285 6.124338 8.320436 14.956800 7.082552 43 H 6.732961 6.079360 7.453810 14.693422 6.985932 44 H 3.270461 3.999274 4.066087 10.908304 4.142466 45 H 2.509733 4.205002 2.734475 9.144533 3.752155 46 H 5.599927 6.859625 3.003749 9.651514 6.582421 47 H 6.637097 7.883472 3.487929 10.567111 7.713376 48 H 6.082166 6.879698 4.192150 11.337236 6.944419 11 12 13 14 15 11 C 0.000000 12 C 2.537123 0.000000 13 C 3.345832 1.560952 0.000000 14 C 4.789214 2.564309 1.573187 0.000000 15 C 5.857985 3.936745 2.566861 1.540605 0.000000 16 C 5.449226 2.972902 2.529594 1.507682 2.492834 17 C 7.218711 4.777970 4.830441 3.932114 4.708633 18 C 6.649380 4.362618 4.279955 3.685032 4.376801 19 C 10.278923 8.919326 8.930365 8.938272 9.293571 20 C 7.333088 5.325552 5.284918 4.945147 5.505548 21 C 8.338401 6.375565 6.536831 6.165112 6.803043 22 C 9.197683 7.447478 7.599762 7.362235 7.917176 23 C 9.169773 7.630828 7.630021 7.559505 7.963480 24 C 8.260894 6.775925 6.588299 6.604893 6.891888 25 C 7.299074 5.581517 5.333696 5.241419 5.581244 26 C 3.241157 2.519135 1.528211 2.548449 3.021228 27 C 3.593332 3.579880 2.542346 3.645737 3.699945 28 C 4.245678 4.715303 3.818029 4.796980 4.710478 29 C 4.587205 5.072310 4.360229 5.148799 5.158561 30 C 4.310441 4.386842 3.855367 4.439143 4.694368 31 C 3.647018 3.108956 2.564288 3.132997 3.654245 32 H 3.135962 4.463358 5.197042 6.620692 7.586767 33 H 1.080766 2.873419 3.534135 4.856715 5.870180 34 H 4.263144 2.627057 1.934586 2.543203 3.137686 35 H 4.936813 2.773473 2.175019 1.092673 2.162333 36 H 8.142385 5.735125 5.889320 4.969948 5.710933 37 H 8.607837 6.539652 6.834487 6.335625 7.085170 38 H 10.045249 8.312658 8.564326 8.296175 8.898665 39 H 8.485191 7.225982 6.923628 7.076744 7.228890 40 H 6.732304 5.088953 4.610049 4.610676 4.803296 41 H 3.858190 3.821772 2.738232 3.893420 3.849320 42 H 5.412589 6.117188 5.443433 6.201554 6.128261 43 H 4.982888 5.063082 4.699997 5.107262 5.406698 44 H 2.767626 1.091125 2.192205 2.837224 4.257111 45 H 3.325566 1.090240 2.185568 2.753605 4.193636 46 H 5.997575 4.216367 2.774353 2.168135 1.091676 47 H 6.827412 4.737634 3.522148 2.180243 1.093277 48 H 5.831631 4.259501 2.827620 2.177596 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446424 0.000000 18 C 2.239277 1.373350 0.000000 19 C 7.758363 6.634531 5.716249 0.000000 20 C 3.605398 2.543360 1.472369 4.243997 0.000000 21 C 4.739509 3.041944 2.509636 3.727705 1.405697 22 C 5.995640 4.422626 3.783489 2.459043 2.430284 23 C 6.342946 5.227033 4.283923 1.432344 2.811657 24 C 5.549635 4.957367 3.771779 2.460627 2.429779 25 C 4.163150 3.773789 2.491635 3.730148 1.405300 26 C 3.876198 6.263453 5.776104 10.311043 6.779722 27 C 4.903551 7.279154 6.600974 10.574782 7.415866 28 C 6.160190 8.572528 7.957176 11.920250 8.801563 29 C 6.600812 9.015117 8.588129 12.954935 9.583069 30 C 5.881000 8.222877 7.977955 12.750090 9.107284 31 C 4.529828 6.853093 6.613907 11.494427 7.765689 32 H 6.749946 7.919003 7.000618 8.722944 7.050165 33 H 5.728208 7.641512 7.203653 11.203843 8.037231 34 H 2.513205 4.260382 3.235716 7.105472 3.817599 35 H 2.123491 4.279262 4.344678 9.820715 5.712797 36 H 3.505942 1.079793 2.212359 6.627390 2.942549 37 H 4.850023 2.754124 2.735153 4.592683 2.164095 38 H 6.886466 5.087667 4.658354 2.677172 3.413848 39 H 6.188319 5.896167 4.641109 2.680404 3.412978 40 H 3.777100 4.040921 2.689350 4.604155 2.152938 41 H 4.935789 7.197778 6.344058 9.831053 6.973295 42 H 7.667049 10.083704 9.667034 13.976329 10.656360 43 H 6.514876 8.766125 8.664223 13.629504 9.868453 44 H 3.385988 5.125832 4.983012 9.831298 6.087355 45 H 2.561374 3.912022 3.503620 8.068752 4.427990 46 H 2.772771 4.832787 4.218137 8.602715 5.111699 47 H 2.706681 4.529136 4.431378 9.473230 5.616060 48 H 3.444913 5.739783 5.429821 10.267629 6.549923 21 22 23 24 25 21 C 0.000000 22 C 1.387759 0.000000 23 C 2.418520 1.405643 0.000000 24 C 2.792172 2.428761 1.404576 0.000000 25 C 2.418223 2.793752 2.419432 1.388828 0.000000 26 C 8.054691 9.094356 9.049811 7.935815 6.726092 27 C 8.748164 9.655169 9.412317 8.186859 7.103157 28 C 10.134592 11.043660 10.780682 9.536837 8.475981 29 C 10.877823 11.886797 11.752589 10.565363 9.423089 30 C 10.336712 11.445013 11.473364 10.380356 9.149764 31 C 8.972937 10.103947 10.189909 9.145650 7.883691 32 H 7.839359 8.257897 7.944741 7.155302 6.676792 33 H 9.072714 10.017119 10.044935 9.116815 8.074144 34 H 5.149205 6.027905 5.858726 4.727076 3.548473 35 H 6.822676 8.091777 8.418715 7.550834 6.174052 36 H 2.939721 4.264867 5.291753 5.297943 4.297728 37 H 1.084976 2.135756 3.396127 3.876861 3.406220 38 H 2.150582 1.084546 2.158894 3.410329 3.878257 39 H 3.876718 3.410626 2.158086 1.084559 2.150652 40 H 3.399137 3.877250 3.402132 2.146155 1.083516 41 H 8.323754 9.115827 8.740027 7.461790 6.480220 42 H 11.956801 12.955124 12.793547 11.587232 10.466508 43 H 11.049450 12.210318 12.324039 11.279032 10.015756 44 H 7.056158 8.206831 8.514274 7.729727 6.498794 45 H 5.379530 6.471809 6.760595 6.028485 4.841195 46 H 6.473703 7.459086 7.335796 6.169651 4.939563 47 H 6.822449 7.977219 8.128434 7.151738 5.838708 48 H 7.862310 8.963173 8.960265 7.837612 6.555442 26 27 28 29 30 26 C 0.000000 27 C 1.397998 0.000000 28 C 2.413109 1.389584 0.000000 29 C 2.832452 2.435899 1.389670 0.000000 30 C 2.450531 2.795529 2.389646 1.394592 0.000000 31 C 1.398301 2.385156 2.727730 2.398759 1.387517 32 H 5.612615 5.558093 6.377855 7.167915 7.210885 33 H 3.043895 3.475836 3.858365 3.892270 3.499874 34 H 3.210510 3.628359 5.017523 5.901070 5.656594 35 H 2.760820 4.045469 5.002327 5.054918 4.096518 36 H 7.316422 8.353753 9.641693 10.052915 9.215657 37 H 8.359018 9.191352 10.561554 11.189639 10.524897 38 H 10.072943 10.678096 12.067065 12.879608 12.391973 39 H 8.156142 8.223101 9.522844 10.645939 10.602435 40 H 5.905770 6.168547 7.522295 8.520466 8.338865 41 H 2.150447 1.081449 2.148978 3.409429 3.876811 42 H 3.915772 3.409221 2.147432 1.083646 2.170201 43 H 3.415504 3.878815 3.388971 2.170863 1.083973 44 H 2.733914 3.974102 4.903564 4.955358 4.025073 45 H 3.466031 4.491009 5.710626 6.128904 5.424375 46 H 3.342611 3.694595 4.799602 5.512079 5.283199 47 H 4.029738 4.760214 5.690988 6.022500 5.463302 48 H 2.684049 3.213255 3.975067 4.304530 3.919806 31 32 33 34 35 31 C 0.000000 32 H 6.483848 0.000000 33 H 3.046224 4.167450 0.000000 34 H 4.450333 4.857374 4.846244 0.000000 35 H 2.821547 7.141314 4.804009 3.538844 0.000000 36 H 7.849233 8.722802 8.573795 5.297118 5.226368 37 H 9.141361 8.330725 9.278553 5.689033 6.841135 38 H 11.037114 9.025504 10.869682 7.053728 8.964113 39 H 9.442107 7.171893 9.364598 4.997700 8.084642 40 H 7.128598 6.297369 7.466116 2.751649 5.625686 41 H 3.373404 5.183447 4.021832 3.191386 4.534324 42 H 3.394545 7.940975 4.654691 6.953845 6.063646 43 H 2.135922 8.012329 4.049939 6.574088 4.562550 44 H 2.792351 5.177669 2.741218 3.623912 2.604811 45 H 4.102041 4.599948 3.821240 2.525542 3.063791 46 H 4.281738 7.317334 6.163696 2.697804 3.063312 47 H 4.465198 8.552033 6.812290 3.957998 2.528316 48 H 3.114397 7.831620 5.679361 3.790936 2.480773 36 37 38 39 40 36 H 0.000000 37 H 2.319447 0.000000 38 H 4.727486 2.461991 0.000000 39 H 6.312245 4.961355 4.304714 0.000000 40 H 4.766997 4.301894 4.961764 2.477276 0.000000 41 H 8.273465 8.878087 10.160818 7.394039 5.499677 42 H 11.117491 12.273199 13.952330 11.627825 9.544981 43 H 9.708731 11.152722 13.124764 11.555276 9.248635 44 H 6.016573 7.077284 9.017210 8.238954 6.054200 45 H 4.817499 5.497197 7.296939 6.592734 4.522874 46 H 5.846441 6.912847 8.486311 6.391495 4.055543 47 H 5.425194 7.014094 8.910255 7.564675 5.173951 48 H 6.740278 8.146883 9.955305 8.097853 5.712291 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960189 2.535914 0.000000 44 H 4.462836 5.952311 4.499336 0.000000 45 H 4.571807 7.184510 6.068050 1.775093 0.000000 46 H 3.532768 6.474796 6.117466 4.771783 4.395197 47 H 4.927631 6.944443 6.044579 4.952232 4.849914 48 H 3.563894 5.207891 4.621897 4.450286 4.753601 46 47 48 46 H 0.000000 47 H 1.778624 0.000000 48 H 1.773143 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320777 0.0727510 0.0650933 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8338328018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7751867742 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000549 0.000233 -0.000355 Rot= 1.000000 -0.000001 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120218 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001943 0.000006038 -0.000021905 2 9 0.000001917 0.000001421 -0.000003255 3 9 0.000005327 -0.000000649 -0.000003338 4 8 0.000000406 0.000006098 0.000003984 5 7 0.000000290 0.000007273 -0.000007240 6 7 0.000003029 -0.000003751 -0.000009759 7 7 0.000004789 0.000002849 0.000000261 8 7 -0.000006965 -0.000000017 0.000000919 9 7 0.027137572 -0.015856634 0.024748973 10 6 -0.000002132 0.000000669 -0.000001101 11 6 -0.000006738 0.000003669 0.000008570 12 6 -0.000005292 -0.000001048 0.000000349 13 6 0.000000946 -0.000013383 0.000004710 14 6 -0.000005640 -0.000000498 -0.000004728 15 6 -0.000000573 0.000003953 -0.000002913 16 6 -0.000022035 0.000009398 -0.000000210 17 6 0.000026310 -0.000000816 -0.000002857 18 6 -0.000037283 0.000006319 -0.000007243 19 6 -0.026547956 0.015514524 -0.024211788 20 6 0.000076319 -0.000039057 0.000069987 21 6 -0.000062130 0.000038290 -0.000128129 22 6 0.000403346 -0.000164457 -0.000155688 23 6 -0.000764124 0.000446536 -0.000701315 24 6 -0.000074416 -0.000029434 0.000460045 25 6 -0.000117718 0.000067480 -0.000039866 26 6 0.000014366 0.000001877 0.000003379 27 6 -0.000001760 -0.000000740 -0.000001542 28 6 -0.000004684 0.000001743 0.000003334 29 6 0.000001543 -0.000000094 -0.000000303 30 6 -0.000000777 -0.000000525 -0.000000141 31 6 -0.000001370 -0.000000210 0.000000936 32 1 -0.000000402 0.000000688 0.000000567 33 1 -0.000000774 0.000000397 0.000000875 34 1 -0.000007958 -0.000010852 0.000007156 35 1 0.000004470 0.000003481 -0.000002240 36 1 0.000002826 0.000001397 -0.000002197 37 1 -0.000010747 0.000004048 -0.000010680 38 1 -0.000008431 0.000000501 0.000017763 39 1 0.000015240 -0.000004148 -0.000010532 40 1 -0.000011421 0.000004290 -0.000005407 41 1 0.000000056 0.000000522 0.000001389 42 1 0.000000333 -0.000000096 -0.000000307 43 1 0.000000125 -0.000000080 -0.000000284 44 1 -0.000007968 -0.000009584 0.000001485 45 1 0.000009896 0.000003630 0.000001859 46 1 0.000003089 0.000002441 -0.000002978 47 1 0.000003450 -0.000002175 0.000004417 48 1 -0.000004407 -0.000001284 -0.000003013 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137572 RMS 0.004665078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004978 RMS 0.002481835 Search for a local minimum. Step number 258 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312008 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 -0.00002 0.00000 -0.00002 -0.00002 3.31650 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26917 R3 2.58097 -0.00000 0.00000 -0.00000 -0.00000 2.58097 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55921 -0.00000 0.00000 -0.00000 -0.00000 2.55921 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73527 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49801 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61740 0.00000 0.00000 0.00000 0.00000 2.61741 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94977 -0.00000 0.00000 -0.00000 -0.00000 2.94977 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97289 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59526 -0.00001 0.00000 -0.00002 -0.00002 2.59524 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78237 0.00005 0.00000 0.00007 0.00007 2.78244 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65638 -0.00012 0.00000 -0.00014 -0.00014 2.65624 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62248 0.00012 0.00000 0.00015 0.00015 2.62263 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65426 -0.00034 0.00000 -0.00043 -0.00043 2.65383 R40 2.62451 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.64183 -0.00000 0.00000 -0.00000 -0.00000 2.64183 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86815 -0.00001 0.00000 -0.00001 -0.00001 1.86814 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10185 0.00000 0.00000 0.00001 0.00001 2.10185 A5 2.26489 -0.00000 0.00000 -0.00000 -0.00000 2.26488 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96725 0.00001 0.00000 0.00002 0.00002 1.96726 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14791 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A16 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A17 1.85683 0.00000 0.00000 0.00000 0.00000 1.85684 A18 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A19 1.91593 -0.00000 0.00000 -0.00000 -0.00000 1.91592 A20 1.90116 0.00000 0.00000 0.00000 0.00000 1.90116 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91649 -0.00000 0.00000 -0.00000 -0.00000 1.91649 A25 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A26 1.92866 0.00000 0.00000 0.00000 0.00000 1.92867 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92623 -0.00001 0.00000 -0.00001 -0.00001 1.92623 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91501 0.00000 0.00000 0.00001 0.00001 1.91502 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89432 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16306 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93160 0.00001 0.00000 0.00002 0.00002 1.93162 A43 2.11017 -0.00001 0.00000 -0.00001 -0.00001 2.11016 A44 2.24111 -0.00001 0.00000 -0.00001 -0.00001 2.24110 A45 1.98852 -0.00002 0.00000 -0.00002 -0.00002 1.98850 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21066 0.00001 0.00000 0.00001 0.00001 2.21068 A48 2.11819 0.00003 0.00000 0.00004 0.00004 2.11823 A49 2.09339 0.00004 0.00000 0.00005 0.00005 2.09344 A50 2.07161 -0.00007 0.00000 -0.00009 -0.00009 2.07151 A51 2.11035 -0.00002 0.00000 -0.00003 -0.00003 2.11032 A52 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A53 2.07636 0.00003 0.00000 0.00003 0.00003 2.07639 A54 2.09346 0.00007 0.00000 0.00009 0.00009 2.09355 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09968 0.00001 0.00000 0.00001 0.00001 2.09969 A59 2.08736 -0.00002 0.00000 -0.00002 -0.00002 2.08733 A60 2.09477 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08868 -0.00003 0.00000 -0.00004 -0.00004 2.08864 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10877 -0.00002 0.00000 -0.00003 -0.00003 2.10874 A64 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A65 2.09375 0.00002 0.00000 0.00003 0.00003 2.09378 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09294 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07922 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A82 2.05063 -0.00000 0.00000 -0.00000 -0.00000 2.05063 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13964 0.00000 0.00000 0.00001 0.00001 3.13964 A85 3.14454 -0.00001 0.00000 -0.00001 -0.00001 3.14453 D1 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D2 3.13271 -0.00000 0.00000 -0.00000 -0.00000 3.13271 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 -0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.16514 0.00001 0.00000 0.00001 0.00001 1.16515 D6 -0.95041 0.00001 0.00000 0.00001 0.00001 -0.95040 D7 -3.04910 0.00000 0.00000 0.00001 0.00001 -3.04910 D8 0.01100 -0.00000 0.00000 -0.00000 -0.00000 0.01100 D9 3.06136 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01337 -0.00000 0.00000 -0.00000 -0.00000 -0.01337 D11 3.12863 0.00000 0.00000 0.00000 0.00000 3.12863 D12 -3.05258 0.00000 0.00000 0.00000 0.00000 -3.05258 D13 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D14 -1.58704 0.00001 0.00000 0.00001 0.00001 -1.58703 D15 2.55745 0.00001 0.00000 0.00001 0.00001 2.55746 D16 0.50642 0.00001 0.00000 0.00001 0.00001 0.50643 D17 1.44262 0.00001 0.00000 0.00001 0.00001 1.44263 D18 -0.69607 0.00001 0.00000 0.00001 0.00001 -0.69606 D19 -2.74710 0.00001 0.00000 0.00001 0.00001 -2.74709 D20 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D21 3.12869 -0.00000 0.00000 -0.00000 -0.00000 3.12869 D22 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D23 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D24 0.00917 0.00000 0.00000 0.00000 0.00000 0.00917 D25 -3.13285 -0.00000 0.00000 -0.00000 -0.00000 -3.13285 D26 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D27 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D28 0.01296 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0.00000 -0.79603 D65 -1.78713 0.00000 0.00000 0.00000 0.00000 -1.78713 D66 1.34510 0.00000 0.00000 0.00000 0.00000 1.34510 D67 0.29364 0.00000 0.00000 0.00000 0.00000 0.29364 D68 -2.85732 0.00000 0.00000 0.00000 0.00000 -2.85731 D69 -0.01298 -0.00000 0.00000 -0.00000 -0.00000 -0.01299 D70 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D71 3.10194 0.00000 0.00000 0.00000 0.00000 3.10194 D72 -0.02833 0.00000 0.00000 0.00000 0.00000 -0.02833 D73 2.87879 0.00001 0.00000 0.00001 0.00001 2.87880 D74 -0.26337 0.00001 0.00000 0.00001 0.00001 -0.26336 D75 -0.27468 0.00001 0.00000 0.00001 0.00001 -0.27467 D76 2.86635 0.00001 0.00000 0.00001 0.00001 2.86636 D77 3.12889 0.00000 0.00000 0.00000 0.00000 3.12889 D78 -0.03392 0.00000 0.00000 0.00000 0.00000 -0.03392 D79 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D80 3.10823 0.00000 0.00000 0.00000 0.00000 3.10823 D81 -3.13208 -0.00000 0.00000 -0.00000 -0.00000 -3.13208 D82 0.00315 -0.00000 0.00000 -0.00000 -0.00000 0.00315 D83 0.00896 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-0.00000 -3.10844 D102 0.02078 -0.00000 0.00000 -0.00000 -0.00000 0.02078 D103 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02595 0.00000 0.00000 0.00000 0.00000 -0.02595 D106 3.10589 0.00000 0.00000 0.00000 0.00000 3.10589 D107 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D108 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D109 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D110 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D111 0.01289 -0.00000 0.00000 -0.00000 -0.00000 0.01289 D112 -3.12683 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D116 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13355 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D122 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032643 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.381955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012805 7.923777 6.659164 2 9 0 -2.049507 10.793410 2.835263 3 9 0 2.376284 9.526667 -0.064984 4 8 0 1.080661 8.396638 4.428113 5 7 0 1.117038 11.148009 5.105462 6 7 0 2.114224 10.853626 5.983507 7 7 0 2.782859 12.458151 4.518061 8 7 0 -0.512432 7.355138 6.482083 9 7 0 3.796647 4.317299 12.037958 10 6 0 3.082536 11.667471 5.589165 11 6 0 1.542264 12.097454 4.238402 12 6 0 -0.119806 10.396326 5.121964 13 6 0 -0.069524 9.166423 4.162079 14 6 0 -1.365122 8.293242 4.346154 15 6 0 -1.340730 7.064596 3.417016 16 6 0 -1.496188 7.844622 5.779565 17 6 0 -2.218548 7.247959 8.039464 18 6 0 -0.891804 7.016731 7.770485 19 6 0 3.000578 4.782637 11.311758 20 6 0 0.107008 6.452393 8.693453 21 6 0 -0.131338 6.384536 10.077055 22 6 0 0.810570 5.837008 10.936775 23 6 0 2.025615 5.348173 10.426958 24 6 0 2.278315 5.420959 9.047451 25 6 0 1.327876 5.967275 8.194653 26 6 0 0.044731 9.657193 2.719331 27 6 0 1.171881 9.350968 1.951114 28 6 0 1.279480 9.837368 0.653893 29 6 0 0.299691 10.633146 0.072576 30 6 0 -0.829694 10.947067 0.828109 31 6 0 -0.934146 10.457476 2.122170 32 1 0 4.037269 11.697269 6.095563 33 1 0 0.921624 12.481249 3.441180 34 1 0 0.968424 8.013291 5.317749 35 1 0 -2.228976 8.914671 4.098127 36 1 0 -2.764937 7.040703 8.947457 37 1 0 -1.052897 6.780579 10.490653 38 1 0 0.619224 5.791910 12.003368 39 1 0 3.217005 5.047223 8.653145 40 1 0 1.521479 6.017650 7.129762 41 1 0 1.961565 8.745452 2.374530 42 1 0 0.425741 10.993806 -0.941488 43 1 0 -1.628580 11.563355 0.431917 44 1 0 -0.947014 11.053865 4.850073 45 1 0 -0.260148 10.057435 6.148648 46 1 0 -0.444007 6.473157 3.611551 47 1 0 -2.222083 6.439383 3.583086 48 1 0 -1.329666 7.378277 2.370421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876982 0.000000 3 F 8.765027 5.440927 0.000000 4 O 4.685899 4.252016 4.810771 0.000000 5 N 5.464912 3.912359 5.563089 2.833755 0.000000 6 N 5.943648 5.220318 6.197882 3.086145 1.360883 7 N 7.663849 5.380978 5.455567 4.404708 2.199198 8 N 2.570325 5.242481 7.478255 2.800261 4.351566 9 N 9.397167 12.680974 13.252778 9.051371 10.094473 10 C 7.232795 5.889467 6.086973 4.006731 2.089735 11 C 6.635384 4.070644 5.081699 3.734314 1.354274 12 C 4.104379 3.018347 5.821615 2.433373 1.447440 13 C 4.054936 2.885803 4.896918 1.409350 2.494911 14 C 2.863805 3.000336 5.914186 2.449340 3.858415 15 C 3.747739 3.839903 5.657058 2.942752 5.056257 16 C 1.755017 4.203621 7.209997 2.961638 4.265646 17 C 1.729972 6.299405 9.590988 5.024550 5.911420 18 C 2.560549 6.321392 8.852951 4.119007 5.310861 19 C 8.226431 11.553515 12.342034 8.008224 9.087562 20 C 4.004564 7.603510 9.555678 4.787610 5.995218 21 C 4.728012 8.692589 10.909726 6.117847 6.997561 22 C 6.104978 9.918692 11.709130 6.999096 7.893343 23 C 6.798212 10.192696 11.298833 6.795014 7.923504 24 C 6.321706 9.283563 9.995143 5.623817 7.048896 25 C 5.002713 7.963752 9.054834 4.488846 6.035524 26 C 5.279729 2.385426 3.633949 2.362644 3.010980 27 C 6.458653 3.638639 2.355017 2.656048 3.630741 28 C 7.625537 4.093231 1.347701 4.044745 4.643343 29 C 7.854709 3.629993 2.357002 4.958083 5.124752 30 C 6.921521 2.353767 3.618487 4.807720 4.703817 31 C 5.596853 1.365790 4.075413 3.691053 3.685678 32 H 8.016260 6.963861 6.739638 4.734562 3.132049 33 H 6.826837 3.470382 4.810278 4.205161 2.141390 34 H 4.202094 4.795801 5.765951 0.975195 3.145411 35 H 2.855725 2.270836 6.238145 3.366147 4.147087 36 H 2.465267 7.207882 10.669407 6.087007 6.833785 37 H 4.452915 8.700635 11.433361 6.627074 7.265214 38 H 6.804191 10.779206 12.754637 8.023841 8.747383 39 H 7.145702 9.726385 9.837581 5.799435 7.363117 40 H 4.941105 7.348642 8.050357 3.626681 5.530094 41 H 6.616464 4.527151 2.594901 2.261607 3.734099 42 H 8.889240 4.520050 2.593333 6.000568 6.088290 43 H 7.344468 2.558528 4.520393 5.773878 5.436263 44 H 4.163863 2.311447 6.126534 3.369031 2.081922 45 H 3.519978 3.836923 6.770650 2.741579 2.043093 46 H 4.241576 4.673846 5.549313 2.586729 5.150036 47 H 3.505841 4.421150 6.632097 3.931035 5.969800 48 H 4.639379 3.520992 4.927560 3.328789 5.260959 6 7 8 9 10 6 N 0.000000 7 N 2.273566 0.000000 8 N 4.403103 6.384126 0.000000 9 N 9.067000 11.128795 7.659267 0.000000 10 C 1.324945 1.364641 5.684832 9.804178 0.000000 11 C 2.218026 1.321887 5.634309 11.244827 2.093295 12 C 2.437678 3.611272 3.354535 10.006206 3.476936 13 C 3.306510 4.370158 2.976464 10.024507 4.269344 14 C 4.619778 5.880626 2.483810 10.080468 5.719455 15 C 5.734137 6.877988 3.188279 10.404850 6.743143 16 C 4.704336 6.417654 1.304186 8.923205 5.967843 17 C 6.000059 8.034951 2.312521 7.794824 7.323766 18 C 5.191460 7.327377 1.385071 6.890561 6.494838 19 C 8.126056 10.252572 6.502674 1.173725 8.952973 20 C 5.544689 7.788658 2.467552 5.418281 6.759246 21 C 6.463161 8.734057 3.743144 4.852595 7.640652 22 C 7.169438 9.430236 4.888695 3.526865 8.231225 23 C 7.075459 9.275789 5.102120 2.606641 8.028378 24 C 6.239274 8.384032 4.255635 3.530797 7.185083 25 C 5.420695 7.600380 2.871549 4.856773 6.508428 26 C 4.045875 4.310237 4.446143 11.376649 4.637395 27 C 4.405246 4.340399 5.229715 11.574612 4.717225 28 C 5.489477 4.905145 6.583328 12.899776 5.563919 29 C 6.187104 5.409169 7.244768 13.974584 6.264728 30 C 5.937467 5.380489 6.705969 13.820910 6.204207 31 C 4.935526 4.853773 5.367604 12.585905 5.442231 32 H 2.102948 2.154298 6.301053 9.478075 1.081130 33 H 3.245748 2.150442 6.130303 12.199198 3.153667 34 H 3.134262 4.867079 1.995438 8.174375 4.230387 35 H 5.116404 6.152323 3.325945 10.976559 6.165490 36 H 6.865099 8.930079 3.354209 7.747420 8.177900 37 H 6.850893 9.089538 4.085445 5.655083 8.062761 38 H 8.005918 10.254262 5.848839 3.503097 9.040582 39 H 6.485168 8.497603 4.893739 3.510802 7.296146 40 H 5.005188 7.063435 2.518960 5.670799 6.060595 41 H 4.182394 4.365018 4.992557 10.786932 4.486497 42 H 7.129249 6.124295 8.320425 14.980146 7.082501 43 H 6.732938 6.079311 7.453816 14.718648 6.985891 44 H 3.270466 3.999275 4.066066 10.933861 4.142468 45 H 2.509748 4.205013 2.734453 9.170099 3.752169 46 H 5.599931 6.859634 3.003752 9.676528 6.582428 47 H 6.637102 7.883475 3.487936 10.593073 7.713381 48 H 6.082173 6.879705 4.192155 11.362655 6.944425 11 12 13 14 15 11 C 0.000000 12 C 2.537124 0.000000 13 C 3.345837 1.560951 0.000000 14 C 4.789210 2.564304 1.573183 0.000000 15 C 5.857985 3.936740 2.566858 1.540605 0.000000 16 C 5.449216 2.972888 2.529583 1.507682 2.492838 17 C 7.218683 4.777943 4.830417 3.932110 4.708631 18 C 6.649365 4.362604 4.279943 3.685044 4.376815 19 C 10.279377 8.919858 8.930902 8.938866 9.294151 20 C 7.333086 5.325560 5.284929 4.945190 5.505590 21 C 8.338361 6.375542 6.536793 6.165112 6.803031 22 C 9.197650 7.447484 7.599742 7.362269 7.917186 23 C 9.169768 7.630835 7.630029 7.559544 7.963521 24 C 8.261011 6.776039 6.588452 6.605061 6.892084 25 C 7.299108 5.581550 5.333753 5.241498 5.581342 26 C 3.241150 2.519134 1.528212 2.548451 3.021230 27 C 3.593335 3.579877 2.542343 3.645735 3.699943 28 C 4.245673 4.715304 3.818029 4.796982 4.710479 29 C 4.587187 5.072315 4.360233 5.148808 5.158567 30 C 4.310414 4.386849 3.855374 4.439156 4.694378 31 C 3.646995 3.108962 2.564296 3.133010 3.654254 32 H 3.135960 4.463365 5.197046 6.620700 7.586774 33 H 1.080766 2.873415 3.534139 4.856706 5.870176 34 H 4.263176 2.627059 1.934586 2.543189 3.137674 35 H 4.936804 2.773470 2.175018 1.092673 2.162330 36 H 8.142353 5.735095 5.889294 4.969942 5.710929 37 H 8.607826 6.539657 6.834481 6.335653 7.085185 38 H 10.045227 8.312673 8.564317 8.296217 8.898684 39 H 8.485309 7.226096 6.923782 7.076913 7.229093 40 H 6.732341 5.088996 4.610120 4.610777 4.803417 41 H 3.858205 3.821765 2.738224 3.893410 3.849312 42 H 5.412571 6.117193 5.443437 6.201564 6.128268 43 H 4.982855 5.063091 4.700005 5.107279 5.406710 44 H 2.767621 1.091125 2.192204 2.837215 4.257103 45 H 3.325569 1.090240 2.185565 2.753603 4.193632 46 H 5.997577 4.216362 2.774347 2.168134 1.091676 47 H 6.827409 4.737627 3.522143 2.180240 1.093276 48 H 5.831635 4.259503 2.827625 2.177599 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446417 0.000000 18 C 2.239296 1.373340 0.000000 19 C 7.758983 6.635133 5.716855 0.000000 20 C 3.605452 2.543391 1.472404 4.244568 0.000000 21 C 4.739524 3.041993 2.509631 3.728200 1.405621 22 C 5.995704 4.422753 3.783546 2.459359 2.430266 23 C 6.342998 5.227067 4.283955 1.432919 2.811653 24 C 5.549783 4.957392 3.771841 2.460936 2.429762 25 C 4.163222 3.773772 2.491637 3.730636 1.405226 26 C 3.876194 6.263438 5.776097 10.311554 6.779731 27 C 4.903540 7.279125 6.600950 10.575228 7.415849 28 C 6.160185 8.572508 7.957157 11.920678 8.801549 29 C 6.600816 9.015116 8.588127 12.955403 9.583076 30 C 5.881011 8.222892 7.977968 12.750611 9.107312 31 C 4.529838 6.853105 6.613923 11.494972 7.765722 32 H 6.749955 7.918987 7.000611 8.723276 7.050156 33 H 5.728191 7.641480 7.203635 11.204315 8.037230 34 H 2.513173 4.260312 3.235660 7.105977 3.817567 35 H 2.123491 4.279272 4.344699 9.821324 5.712849 36 H 3.505930 1.079790 2.212344 6.627967 2.942566 37 H 4.850057 2.754181 2.735148 4.593108 2.164027 38 H 6.886532 5.087786 4.658400 2.677275 3.413816 39 H 6.188465 5.896192 4.641160 2.680498 3.412947 40 H 3.777192 4.040918 2.689354 4.604572 2.152872 41 H 4.935769 7.197729 6.344015 9.831455 6.973255 42 H 7.667054 10.083706 9.667033 13.976782 10.656364 43 H 6.514894 8.766155 8.664249 13.630047 9.868494 44 H 3.385969 5.125811 4.983002 9.831844 6.087370 45 H 2.561359 3.911991 3.503602 8.069296 4.427998 46 H 2.772775 4.832776 4.218142 8.603267 5.111729 47 H 2.706684 4.529140 4.431397 9.473826 5.616109 48 H 3.444919 5.739785 5.429836 10.268197 6.549963 21 22 23 24 25 21 C 0.000000 22 C 1.387839 0.000000 23 C 2.418456 1.405421 0.000000 24 C 2.791952 2.428357 1.404349 0.000000 25 C 2.418027 2.793530 2.419362 1.388906 0.000000 26 C 8.054651 9.094323 9.049811 7.935974 6.726151 27 C 8.748087 9.655080 9.412288 8.187012 7.103203 28 C 10.134517 11.043569 10.780648 9.536988 8.476026 29 C 10.877779 11.886747 11.752573 10.565520 9.423144 30 C 10.336701 11.445012 11.473374 10.380518 9.149831 31 C 8.972933 10.103960 10.189929 9.145814 7.883761 32 H 7.839305 8.257819 7.944730 7.155391 6.676812 33 H 9.072678 10.017096 10.044932 9.116939 8.074181 34 H 5.149108 6.027817 5.858713 4.727226 3.548515 35 H 6.822701 8.091844 8.418761 7.550993 6.174128 36 H 2.939794 4.265035 5.291783 5.297921 4.297683 37 H 1.084980 2.135850 3.396038 3.876644 3.406047 38 H 2.150635 1.084559 2.158681 3.409931 3.878047 39 H 3.876510 3.410228 2.157868 1.084571 2.150702 40 H 3.398963 3.877031 3.402037 2.146245 1.083518 41 H 8.323645 9.115694 8.739978 7.461934 6.480252 42 H 11.956756 12.955068 12.793527 11.587387 10.466562 43 H 11.049461 12.210346 12.324061 11.279196 10.015828 44 H 7.056154 8.206866 8.514287 7.729835 6.498826 45 H 5.379514 6.471832 6.760606 6.028579 4.841215 46 H 6.473666 7.459058 7.335829 6.169859 4.939666 47 H 6.822453 7.977254 8.128485 7.151926 5.838805 48 H 7.862297 8.963177 8.960302 7.837815 6.555542 26 27 28 29 30 26 C 0.000000 27 C 1.397998 0.000000 28 C 2.413110 1.389584 0.000000 29 C 2.832455 2.435898 1.389669 0.000000 30 C 2.450533 2.795528 2.389644 1.394592 0.000000 31 C 1.398303 2.385155 2.727730 2.398760 1.387517 32 H 5.612594 5.558061 6.377805 7.167861 7.210840 33 H 3.043895 3.475858 3.858385 3.892272 3.499853 34 H 3.210515 3.628362 5.017526 5.901075 5.656602 35 H 2.760826 4.045472 5.002338 5.054936 4.096540 36 H 7.316407 8.353722 9.641672 10.052915 9.215674 37 H 8.359016 9.191315 10.561524 11.189643 10.524932 38 H 10.072924 10.678021 12.066990 12.879575 12.391990 39 H 8.156304 8.223258 9.522999 10.646099 10.602600 40 H 5.905842 6.168600 7.522346 8.520531 8.338945 41 H 2.150445 1.081449 2.148979 3.409429 3.876810 42 H 3.915775 3.409221 2.147431 1.083646 2.170202 43 H 3.415506 3.878814 3.388970 2.170862 1.083973 44 H 2.733918 3.974108 4.903576 4.955376 4.025091 45 H 3.466029 4.491001 5.710622 6.128908 5.424385 46 H 3.342605 3.694583 4.799590 5.512073 5.283198 47 H 4.029742 4.760215 5.690994 6.022513 5.463319 48 H 2.684058 3.213264 3.975078 4.304541 3.919817 31 32 33 34 35 31 C 0.000000 32 H 6.483819 0.000000 33 H 3.046199 4.167448 0.000000 34 H 4.450341 4.857417 4.846272 0.000000 35 H 2.821567 7.141318 4.803992 3.538832 0.000000 36 H 7.849246 8.722781 8.573760 5.297046 5.226376 37 H 9.141399 8.330693 9.278547 5.688959 6.841191 38 H 11.037143 9.025433 10.869672 7.053649 8.964190 39 H 9.442273 7.171971 9.364726 4.997853 8.084803 40 H 7.128683 6.297367 7.466162 2.751698 5.625784 41 H 3.373403 5.183422 4.021865 3.191384 4.534320 42 H 3.394546 7.940912 4.654693 6.953850 6.063666 43 H 2.135922 8.012283 4.049906 6.574096 4.562576 44 H 2.792364 5.177672 2.741206 3.623909 2.604803 45 H 4.102051 4.599964 3.821235 2.525531 3.063793 46 H 4.281739 7.317342 6.163696 2.697792 3.063309 47 H 4.465212 8.552040 6.812281 3.957976 2.528312 48 H 3.114407 7.831626 5.679363 3.790937 2.480773 36 37 38 39 40 36 H 0.000000 37 H 2.319527 0.000000 38 H 4.727645 2.462064 0.000000 39 H 6.312228 4.961151 4.304302 0.000000 40 H 4.766972 4.301751 4.961558 2.477344 0.000000 41 H 8.273413 8.878016 10.160699 7.394189 5.499710 42 H 11.117494 12.273203 13.952292 11.627983 9.545043 43 H 9.708764 11.152781 13.124811 11.555443 9.248721 44 H 6.016549 7.077311 9.017256 8.239063 6.054246 45 H 4.817465 5.497204 7.296968 6.592824 4.522902 46 H 5.846427 6.912835 8.486291 6.391710 4.055666 47 H 5.425196 7.014121 8.910297 7.564872 5.174073 48 H 6.740278 8.146902 9.955320 8.098064 5.712413 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462837 5.952330 4.499357 0.000000 45 H 4.571791 7.184515 6.068065 1.775093 0.000000 46 H 3.532750 6.474789 6.117467 4.771775 4.395192 47 H 4.927623 6.944458 6.044600 4.952221 4.849907 48 H 3.563901 5.207902 4.621908 4.450286 4.753604 46 47 48 46 H 0.000000 47 H 1.778624 0.000000 48 H 1.773144 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319361 0.0726986 0.0650424 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9617613347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9031294839 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000520 -0.000241 0.000368 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157217 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000347 -0.000009453 0.000010614 2 9 -0.000000864 -0.000000512 0.000001853 3 9 -0.000002189 0.000001049 0.000002415 4 8 -0.000004283 -0.000003452 0.000017022 5 7 -0.000006260 0.000004386 -0.000007930 6 7 0.000004380 -0.000008234 -0.000005108 7 7 -0.000003492 -0.000001324 -0.000000067 8 7 0.000001057 -0.000010904 -0.000004454 9 7 -0.015867756 0.009273653 -0.014472356 10 6 0.000000432 -0.000000036 0.000001282 11 6 -0.000003383 0.000009613 0.000004219 12 6 0.000000956 0.000003269 -0.000001537 13 6 0.000005594 -0.000004288 0.000002419 14 6 -0.000006590 0.000003461 -0.000007664 15 6 -0.000002222 -0.000001727 -0.000000183 16 6 0.000009464 0.000000318 0.000001329 17 6 -0.000012324 0.000011094 0.000004655 18 6 0.000021249 -0.000008230 0.000002612 19 6 0.015522451 -0.009072166 0.014159290 20 6 -0.000044183 0.000025367 -0.000040567 21 6 0.000030296 -0.000035774 0.000072630 22 6 -0.000235941 0.000097765 0.000091293 23 6 0.000446549 -0.000261459 0.000410355 24 6 0.000043360 0.000017146 -0.000268683 25 6 0.000075463 -0.000024049 0.000025512 26 6 0.000011198 0.000001344 0.000000278 27 6 -0.000000301 -0.000002670 -0.000000172 28 6 0.000003536 -0.000000262 -0.000001550 29 6 -0.000000135 0.000000468 0.000000361 30 6 0.000000164 -0.000000903 -0.000000517 31 6 0.000001122 -0.000000475 -0.000000904 32 1 -0.000000726 0.000000621 0.000000616 33 1 -0.000000631 0.000001004 0.000000608 34 1 0.000000357 -0.000001108 -0.000007920 35 1 0.000003828 0.000004933 -0.000001969 36 1 -0.000001505 0.000002495 0.000001801 37 1 0.000004419 -0.000006033 0.000006049 38 1 0.000004033 -0.000000762 -0.000010452 39 1 -0.000008641 0.000003330 0.000006608 40 1 0.000006510 -0.000003855 0.000003303 41 1 0.000000931 0.000000882 -0.000000165 42 1 0.000000300 -0.000000168 0.000000093 43 1 0.000000315 -0.000000152 -0.000000115 44 1 -0.000008674 -0.000009936 0.000000997 45 1 0.000010966 0.000006326 0.000004114 46 1 0.000003125 0.000002686 -0.000003960 47 1 0.000003064 -0.000003662 0.000002619 48 1 -0.000004672 0.000000386 0.000001324 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867756 RMS 0.002727913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023392987 RMS 0.001451260 Search for a local minimum. Step number 259 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311986 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00001 0.00000 0.00002 0.00002 3.31652 R2 3.26917 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58097 0.00000 0.00000 0.00000 0.00000 2.58097 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55921 0.00000 0.00000 0.00000 0.00000 2.55921 R9 2.73527 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57880 0.00000 0.00000 0.00000 0.00000 2.57880 R12 2.49801 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94977 0.00000 0.00000 0.00000 0.00000 2.94977 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06026 R21 2.97289 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59524 0.00001 0.00000 0.00002 0.00002 2.59526 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78244 -0.00003 0.00000 -0.00007 -0.00007 2.78237 R32 2.70782 -0.00051 0.00000 -0.00109 -0.00109 2.70674 R33 2.65624 0.00007 0.00000 0.00015 0.00015 2.65638 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62263 -0.00007 0.00000 -0.00015 -0.00015 2.62248 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65383 0.00020 0.00000 0.00043 0.00043 2.65426 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62451 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64183 0.00000 0.00000 0.00000 0.00000 2.64183 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86814 0.00000 0.00000 0.00001 0.00001 1.86815 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A5 2.26488 0.00000 0.00000 0.00000 0.00000 2.26489 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96726 -0.00001 0.00000 -0.00001 -0.00001 1.96725 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01420 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14790 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A16 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A17 1.85684 -0.00000 0.00000 -0.00000 -0.00000 1.85684 A18 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A19 1.91592 0.00000 0.00000 0.00000 0.00000 1.91593 A20 1.90116 0.00000 0.00000 0.00000 0.00000 1.90116 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92502 0.00000 0.00000 0.00000 0.00000 1.92502 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91649 -0.00000 0.00000 -0.00000 -0.00000 1.91649 A25 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A26 1.92867 -0.00000 0.00000 -0.00001 -0.00001 1.92866 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92623 0.00000 0.00000 0.00001 0.00001 1.92624 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91502 -0.00000 0.00000 -0.00001 -0.00001 1.91501 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89432 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 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0.00000 -0.00000 -0.00000 2.12499 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07922 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13964 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14453 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D2 3.13271 -0.00000 0.00000 -0.00000 -0.00000 3.13270 D3 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D4 -3.10973 -0.00000 0.00000 -0.00000 -0.00000 -3.10974 D5 1.16515 0.00000 0.00000 0.00000 0.00000 1.16515 D6 -0.95040 0.00000 0.00000 0.00000 0.00000 -0.95040 D7 -3.04910 0.00000 0.00000 0.00001 0.00001 -3.04909 D8 0.01100 0.00000 0.00000 0.00000 0.00000 0.01100 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01337 -0.00000 0.00000 -0.00000 -0.00000 -0.01337 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0.02078 D103 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02595 0.00000 0.00000 0.00000 0.00000 -0.02595 D106 3.10589 0.00000 0.00000 0.00000 0.00000 3.10590 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D110 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D111 0.01289 0.00000 0.00000 0.00000 0.00000 0.01289 D112 -3.12683 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D113 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D116 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13355 0.00000 0.00000 0.00000 0.00000 3.13355 D122 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032667 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.633175D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012258 7.923332 6.659782 2 9 0 -2.049418 10.793030 2.835863 3 9 0 2.376182 9.526581 -0.064800 4 8 0 1.081039 8.396463 4.428418 5 7 0 1.117286 11.147847 5.105753 6 7 0 2.114587 10.853519 5.983689 7 7 0 2.782946 12.458119 4.518199 8 7 0 -0.511858 7.354841 6.482523 9 7 0 3.779360 4.327919 12.021356 10 6 0 3.082797 11.667442 5.589258 11 6 0 1.542350 12.097340 4.238663 12 6 0 -0.119497 10.396073 5.122375 13 6 0 -0.069218 9.166176 4.162483 14 6 0 -1.364753 8.292914 4.346662 15 6 0 -1.340363 7.064272 3.417518 16 6 0 -1.495684 7.844273 5.780079 17 6 0 -2.217891 7.247554 8.040020 18 6 0 -0.891144 7.016406 7.770941 19 6 0 3.001174 4.782735 11.311575 20 6 0 0.107734 6.452129 8.693820 21 6 0 -0.130604 6.384235 10.077500 22 6 0 0.811273 5.836802 10.937185 23 6 0 2.026516 5.347999 10.427196 24 6 0 2.279192 5.420850 9.047456 25 6 0 1.328658 5.967108 8.194854 26 6 0 0.044881 9.656953 2.719726 27 6 0 1.171980 9.350800 1.951406 28 6 0 1.279427 9.837210 0.654177 29 6 0 0.299532 10.632927 0.072952 30 6 0 -0.829803 10.946773 0.828591 31 6 0 -0.934102 10.457172 2.122660 32 1 0 4.037582 11.697301 6.095555 33 1 0 0.921598 12.481106 3.441514 34 1 0 0.968906 8.013104 5.318054 35 1 0 -2.228661 8.914296 4.098708 36 1 0 -2.764212 7.040263 8.948048 37 1 0 -1.052181 6.780205 10.491116 38 1 0 0.619963 5.791670 12.003770 39 1 0 3.217870 5.047206 8.653067 40 1 0 1.522158 6.017548 7.129950 41 1 0 1.961743 8.745334 2.374747 42 1 0 0.425464 10.993596 -0.941123 43 1 0 -1.628766 11.563010 0.432474 44 1 0 -0.946781 11.053550 4.850568 45 1 0 -0.259709 10.057171 6.149074 46 1 0 -0.443587 6.472888 3.611973 47 1 0 -2.221662 6.439003 3.583657 48 1 0 -1.329408 7.377961 2.370926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876945 0.000000 3 F 8.765027 5.440925 0.000000 4 O 4.685928 4.252003 4.810776 0.000000 5 N 5.464947 3.912328 5.563087 2.833763 0.000000 6 N 5.943706 5.220288 6.197856 3.086132 1.360885 7 N 7.663881 5.380940 5.455571 4.404724 2.199194 8 N 2.570331 5.242458 7.478280 2.800294 4.351609 9 N 9.370142 12.654865 13.231409 9.026998 10.070930 10 C 7.232848 5.889432 6.086950 4.006730 2.089734 11 C 6.635407 4.070610 5.081719 3.734341 1.354275 12 C 4.104405 3.018329 5.821616 2.433373 1.447436 13 C 4.054954 2.885787 4.896917 1.409351 2.494910 14 C 2.863807 3.000310 5.914180 2.449348 3.858416 15 C 3.747732 3.839885 5.657049 2.942761 5.056260 16 C 1.755028 4.203594 7.210001 2.961656 4.265669 17 C 1.729958 6.299368 9.591016 5.024600 5.911482 18 C 2.560530 6.321352 8.852979 4.119044 5.310915 19 C 8.225807 11.552915 12.341661 8.007734 9.087129 20 C 4.004510 7.603446 9.555707 4.787631 5.995264 21 C 4.727953 8.692562 10.909838 6.117947 6.997678 22 C 6.104848 9.918628 11.709274 6.999192 7.893443 23 C 6.798161 10.192641 11.298884 6.795027 7.923553 24 C 6.321618 9.283377 9.994981 5.623643 7.048798 25 C 5.002680 7.963649 9.054780 4.488777 6.035502 26 C 5.279733 2.385424 3.633944 2.362644 3.010971 27 C 6.458663 3.638639 2.355013 2.656053 3.630741 28 C 7.625536 4.093233 1.347697 4.044750 4.643338 29 C 7.854692 3.629996 2.357000 4.958085 5.124739 30 C 6.921496 2.353771 3.618485 4.807719 4.703797 31 C 5.596835 1.365792 4.075409 3.691048 3.685658 32 H 8.016323 6.963825 6.739603 4.734555 3.132049 33 H 6.826842 3.470353 4.810329 4.205199 2.141393 34 H 4.202138 4.795784 5.765948 0.975187 3.145426 35 H 2.855719 2.270804 6.238131 3.366152 4.147078 36 H 2.465259 7.207844 10.669436 6.087060 6.833851 37 H 4.452837 8.700583 11.433443 6.627158 7.265330 38 H 6.804060 10.779134 12.754774 8.023933 8.747492 39 H 7.145613 9.726186 9.837401 5.799244 7.362996 40 H 4.941052 7.348508 8.050286 3.626582 5.530033 41 H 6.616487 4.527151 2.594898 2.261618 3.734110 42 H 8.889219 4.520054 2.593332 6.000570 6.088277 43 H 7.344432 2.558534 4.520390 5.773875 5.436240 44 H 4.163858 2.311431 6.126545 3.369032 2.081919 45 H 3.520031 3.836915 6.770648 2.741571 2.043088 46 H 4.241580 4.673828 5.549306 2.586737 5.150043 47 H 3.505826 4.421134 6.632085 3.931045 5.969805 48 H 4.639365 3.520977 4.927547 3.328795 5.260954 6 7 8 9 10 6 N 0.000000 7 N 2.273566 0.000000 8 N 4.403158 6.384179 0.000000 9 N 9.044798 11.108122 7.632528 0.000000 10 C 1.324944 1.364642 5.684892 9.783951 0.000000 11 C 2.218031 1.321885 5.634356 11.222229 2.093298 12 C 2.437672 3.611265 3.354555 9.980958 3.476930 13 C 3.306497 4.370156 2.976483 9.999109 4.269335 14 C 4.619779 5.880626 2.483810 10.054055 5.719456 15 C 5.734135 6.877991 3.188277 10.379077 6.743142 16 C 4.704368 6.417678 1.304180 8.896313 5.967875 17 C 6.000154 8.035022 2.312543 7.768032 7.323861 18 C 5.191543 7.327449 1.385069 6.863498 6.494927 19 C 8.125690 10.252273 6.502067 1.147266 8.952696 20 C 5.544773 7.788741 2.467512 5.391253 6.759349 21 C 6.463333 8.734224 3.743166 4.826473 7.640847 22 C 7.169603 9.430415 4.888674 3.501671 8.231434 23 C 7.075540 9.275895 5.102078 2.579608 8.028495 24 C 6.239204 8.383978 4.255487 3.505579 7.185042 25 C 5.420697 7.600393 2.871477 4.830632 6.508452 26 C 4.045851 4.310225 4.446158 11.351884 4.637372 27 C 4.405222 4.340400 5.229740 11.551263 4.717205 28 C 5.489451 4.905140 6.583349 12.876907 5.563894 29 C 6.187075 5.409149 7.244777 13.950867 6.264696 30 C 5.937438 5.380459 6.705969 13.796073 6.204173 31 C 4.935498 4.853745 5.367602 12.560600 5.442199 32 H 2.102948 2.154300 6.301119 9.459894 1.081130 33 H 3.245753 2.150441 6.130344 12.175999 3.153670 34 H 3.134265 4.867101 1.995485 8.149448 4.230399 35 H 5.116399 6.152305 3.325941 10.949864 6.165480 36 H 6.865204 8.930156 3.354232 7.721423 8.178006 37 H 6.851073 9.089700 4.085458 5.630198 8.062961 38 H 8.006098 10.254454 5.848820 3.482049 9.040809 39 H 6.485067 8.497525 4.893599 3.489701 7.296074 40 H 5.005148 7.063412 2.518876 5.645854 6.060580 41 H 4.182376 4.365036 4.992595 10.764496 4.486487 42 H 7.129220 6.124275 8.320434 14.956796 7.082468 43 H 6.732908 6.079274 7.453809 14.693419 6.985854 44 H 3.270466 3.999269 4.066064 10.908287 4.142467 45 H 2.509742 4.205004 2.734475 9.144513 3.752161 46 H 5.599930 6.859646 3.003757 9.651523 6.582433 47 H 6.637105 7.883479 3.487924 10.567105 7.713385 48 H 6.082159 6.879698 4.192154 11.337243 6.944412 11 12 13 14 15 11 C 0.000000 12 C 2.537122 0.000000 13 C 3.345845 1.560951 0.000000 14 C 4.789213 2.564307 1.573187 0.000000 15 C 5.857993 3.936744 2.566862 1.540605 0.000000 16 C 5.449238 2.972903 2.529595 1.507683 2.492834 17 C 7.218736 4.777979 4.830445 3.932114 4.708628 18 C 6.649418 4.362624 4.279958 3.685032 4.376800 19 C 10.278993 8.919325 8.930363 8.938271 9.293573 20 C 7.333141 5.325556 5.284920 4.945148 5.505549 21 C 8.338487 6.375596 6.536849 6.165118 6.803038 22 C 9.197772 7.447503 7.599776 7.362240 7.917172 23 C 9.169839 7.630828 7.630020 7.559505 7.963482 24 C 8.260929 6.775900 6.588282 6.604889 6.891895 25 C 7.299100 5.581488 5.333677 5.241414 5.581253 26 C 3.241153 2.519135 1.528211 2.548448 3.021226 27 C 3.593355 3.579882 2.542346 3.645735 3.699940 28 C 4.245687 4.715306 3.818029 4.796977 4.710471 29 C 4.587183 5.072313 4.360229 5.148796 5.158553 30 C 4.310395 4.386843 3.855367 4.439140 4.694361 31 C 3.646976 3.108956 2.564288 3.132995 3.654241 32 H 3.135962 4.463359 5.197034 6.620701 7.586773 33 H 1.080766 2.873418 3.534158 4.856710 5.870189 34 H 4.263204 2.627062 1.934585 2.543198 3.137680 35 H 4.936788 2.773469 2.175018 1.092673 2.162333 36 H 8.142409 5.735134 5.889324 4.969948 5.710927 37 H 8.607943 6.539708 6.834520 6.335637 7.085163 38 H 10.045355 8.312697 8.564348 8.296182 8.898659 39 H 8.485206 7.225938 6.923598 7.076735 7.228902 40 H 6.732297 5.088897 4.610010 4.610665 4.803312 41 H 3.858240 3.821775 2.738231 3.893418 3.849317 42 H 5.412565 6.117191 5.443433 6.201550 6.128252 43 H 4.982826 5.063083 4.699997 5.107259 5.406691 44 H 2.767617 1.091125 2.192204 2.837204 4.257096 45 H 3.325564 1.090240 2.185567 2.753617 4.193644 46 H 5.997594 4.216364 2.774349 2.168135 1.091676 47 H 6.827415 4.737633 3.522148 2.180243 1.093277 48 H 5.831635 4.259502 2.827626 2.177596 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446424 0.000000 18 C 2.239277 1.373350 0.000000 19 C 7.758363 6.634534 5.716250 0.000000 20 C 3.605399 2.543361 1.472369 4.243998 0.000000 21 C 4.739513 3.041941 2.509636 3.727705 1.405698 22 C 5.995643 4.422626 3.783489 2.459043 2.430284 23 C 6.342946 5.227036 4.283924 1.432344 2.811658 24 C 5.549633 4.957371 3.771780 2.460627 2.429779 25 C 4.163147 3.773794 2.491636 3.730148 1.405300 26 C 3.876198 6.263455 5.776106 10.311040 6.779723 27 C 4.903549 7.279155 6.600974 10.574778 7.415865 28 C 6.160188 8.572528 7.957176 11.920246 8.801562 29 C 6.600810 9.015117 8.588129 12.954932 9.583069 30 C 5.880999 8.222878 7.977956 12.750087 9.107285 31 C 4.529827 6.853096 6.613909 11.494425 7.765690 32 H 6.749991 7.919099 7.000716 8.723086 7.050284 33 H 5.728207 7.641512 7.203673 11.203901 8.037266 34 H 2.513200 4.260380 3.235714 7.105470 3.817598 35 H 2.123491 4.279262 4.344678 9.820714 5.712798 36 H 3.505941 1.079792 2.212360 6.627396 2.942551 37 H 4.850031 2.754117 2.735155 4.592682 2.164095 38 H 6.886471 5.087664 4.658355 2.677172 3.413848 39 H 6.188315 5.896173 4.641109 2.680404 3.412978 40 H 3.777095 4.040928 2.689351 4.604155 2.152938 41 H 4.935788 7.197778 6.344058 9.831049 6.973294 42 H 7.667046 10.083704 9.667034 13.976326 10.656359 43 H 6.514875 8.766128 8.664225 13.629502 9.868453 44 H 3.385963 5.125810 4.982991 9.831281 6.087336 45 H 2.561388 3.912045 3.503628 8.068733 4.427987 46 H 2.772776 4.832790 4.218143 8.602724 5.111707 47 H 2.706676 4.529121 4.431368 9.473223 5.616050 48 H 3.444912 5.739777 5.429822 10.267636 6.549926 21 22 23 24 25 21 C 0.000000 22 C 1.387759 0.000000 23 C 2.418520 1.405643 0.000000 24 C 2.792172 2.428761 1.404576 0.000000 25 C 2.418222 2.793752 2.419432 1.388828 0.000000 26 C 8.054708 9.094369 9.049809 7.935798 6.726074 27 C 8.748179 9.655181 9.412314 8.186840 7.103138 28 C 10.134606 11.043672 10.780680 9.536818 8.475962 29 C 10.877839 11.886810 11.752586 10.565345 9.423070 30 C 10.336729 11.445026 11.473363 10.380339 9.149746 31 C 8.972954 10.103960 10.189908 9.145633 7.883673 32 H 7.839536 8.258081 7.944880 7.155382 6.676859 33 H 9.072776 10.017187 10.044988 9.116845 8.074163 34 H 5.149220 6.027917 5.858725 4.727058 3.548450 35 H 6.822683 8.091782 8.418715 7.550829 6.174046 36 H 2.939715 4.264865 5.291758 5.297953 4.297737 37 H 1.084976 2.135754 3.396126 3.876860 3.406220 38 H 2.150582 1.084546 2.158894 3.410329 3.878256 39 H 3.876717 3.410626 2.158085 1.084559 2.150652 40 H 3.399137 3.877250 3.402132 2.146155 1.083516 41 H 8.323768 9.115838 8.740024 7.461771 6.480200 42 H 11.956817 12.955137 12.793545 11.587213 10.466490 43 H 11.049467 12.210332 12.324038 11.279015 10.015739 44 H 7.056165 8.206834 8.514257 7.729688 6.498751 45 H 5.379559 6.471826 6.760580 6.028442 4.841151 46 H 6.473705 7.459089 7.335805 6.169666 4.939581 47 H 6.822427 7.977200 8.128427 7.151743 5.838715 48 H 7.862310 8.963174 8.960271 7.837623 6.555453 26 27 28 29 30 26 C 0.000000 27 C 1.397998 0.000000 28 C 2.413108 1.389584 0.000000 29 C 2.832452 2.435899 1.389670 0.000000 30 C 2.450531 2.795529 2.389645 1.394592 0.000000 31 C 1.398301 2.385156 2.727729 2.398759 1.387517 32 H 5.612566 5.558031 6.377770 7.167821 7.210800 33 H 3.043920 3.475907 3.858429 3.892293 3.499850 34 H 3.210509 3.628359 5.017523 5.901070 5.656594 35 H 2.760820 4.045467 5.002325 5.054915 4.096515 36 H 7.316425 8.353753 9.641693 10.052915 9.215658 37 H 8.359050 9.191381 10.561583 11.189670 10.524929 38 H 10.072964 10.678116 12.067086 12.879630 12.391996 39 H 8.156112 8.223068 9.522812 10.645908 10.602405 40 H 5.905734 6.168510 7.522259 8.520431 8.338832 41 H 2.150446 1.081449 2.148978 3.409429 3.876811 42 H 3.915772 3.409221 2.147431 1.083646 2.170201 43 H 3.415504 3.878815 3.388971 2.170863 1.083973 44 H 2.733928 3.974122 4.903589 4.955384 4.025095 45 H 3.466031 4.491003 5.710623 6.128907 5.424384 46 H 3.342600 3.694579 4.799583 5.512061 5.283184 47 H 4.029740 4.760212 5.690984 6.022497 5.463301 48 H 2.684052 3.213258 3.975067 4.304524 3.919799 31 32 33 34 35 31 C 0.000000 32 H 6.483784 0.000000 33 H 3.046195 4.167450 0.000000 34 H 4.450332 4.857426 4.846306 0.000000 35 H 2.821545 7.141310 4.803974 3.538840 0.000000 36 H 7.849236 8.722908 8.573791 5.297117 5.226367 37 H 9.141394 8.330934 9.278629 5.689060 6.841149 38 H 11.037136 9.025719 10.869764 7.053746 8.964121 39 H 9.442078 7.171928 9.364615 4.997670 8.084632 40 H 7.128564 6.297374 7.466110 2.751599 5.625675 41 H 3.373404 5.183399 4.021925 3.191386 4.534322 42 H 3.394545 7.940870 4.654712 6.953844 6.063643 43 H 2.135922 8.012241 4.049886 6.574087 4.562547 44 H 2.792366 5.177672 2.741202 3.623908 2.604786 45 H 4.102050 4.599956 3.821233 2.525529 3.063810 46 H 4.281726 7.317344 6.163721 2.697797 3.063311 47 H 4.465200 8.552044 6.812290 3.957985 2.528321 48 H 3.114393 7.831611 5.679372 3.790938 2.480769 36 37 38 39 40 36 H 0.000000 37 H 2.319426 0.000000 38 H 4.727480 2.461989 0.000000 39 H 6.312258 4.961355 4.304714 0.000000 40 H 4.767011 4.301895 4.961764 2.477275 0.000000 41 H 8.273465 8.878114 10.160837 7.394006 5.499638 42 H 11.117490 12.273230 13.952352 11.627793 9.544947 43 H 9.708733 11.152755 13.124788 11.555247 9.248603 44 H 6.016550 7.077313 9.017227 8.238901 6.054135 45 H 4.817523 5.497258 7.296972 6.592669 4.522800 46 H 5.846445 6.912845 8.486310 6.391515 4.055570 47 H 5.425179 7.014063 8.910229 7.564689 5.173974 48 H 6.740271 8.146880 9.955303 8.097868 5.712308 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960189 2.535914 0.000000 44 H 4.462854 5.952338 4.499356 0.000000 45 H 4.571795 7.184514 6.068062 1.775093 0.000000 46 H 3.532754 6.474776 6.117451 4.771769 4.395198 47 H 4.927627 6.944439 6.044579 4.952214 4.849924 48 H 3.563902 5.207884 4.621888 4.450278 4.753611 46 47 48 46 H 0.000000 47 H 1.778624 0.000000 48 H 1.773143 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320776 0.0727508 0.0650931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8330476388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7744015819 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000549 0.000233 -0.000355 Rot= 1.000000 -0.000001 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120219 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001930 0.000006090 -0.000021889 2 9 0.000001915 0.000001415 -0.000003258 3 9 0.000005325 -0.000000652 -0.000003339 4 8 0.000000367 0.000005969 0.000003778 5 7 0.000000465 0.000006983 -0.000007350 6 7 0.000002959 -0.000003643 -0.000009647 7 7 0.000004782 0.000002865 0.000000278 8 7 -0.000006950 0.000000038 0.000000940 9 7 0.027137546 -0.015856732 0.024748951 10 6 -0.000002137 0.000000685 -0.000001091 11 6 -0.000006753 0.000003699 0.000008600 12 6 -0.000005333 -0.000000983 0.000000463 13 6 0.000000931 -0.000013236 0.000004713 14 6 -0.000005565 -0.000000504 -0.000004665 15 6 -0.000000541 0.000003942 -0.000002898 16 6 -0.000022038 0.000009307 -0.000000239 17 6 0.000026307 -0.000000816 -0.000002853 18 6 -0.000037288 0.000006319 -0.000007246 19 6 -0.026547930 0.015514616 -0.024211766 20 6 0.000076317 -0.000039064 0.000069989 21 6 -0.000062102 0.000038357 -0.000128118 22 6 0.000403353 -0.000164449 -0.000155688 23 6 -0.000764123 0.000446546 -0.000701315 24 6 -0.000074421 -0.000029445 0.000460044 25 6 -0.000117756 0.000067392 -0.000039877 26 6 0.000014193 0.000001796 0.000003339 27 6 -0.000001714 -0.000000654 -0.000001508 28 6 -0.000004683 0.000001745 0.000003335 29 6 0.000001532 -0.000000114 -0.000000311 30 6 -0.000000762 -0.000000499 -0.000000130 31 6 -0.000001380 -0.000000222 0.000000931 32 1 -0.000000401 0.000000684 0.000000563 33 1 -0.000000752 0.000000351 0.000000836 34 1 -0.000007874 -0.000010705 0.000007229 35 1 0.000004432 0.000003429 -0.000002238 36 1 0.000002816 0.000001341 -0.000002216 37 1 -0.000010737 0.000004072 -0.000010680 38 1 -0.000008430 0.000000501 0.000017763 39 1 0.000015240 -0.000004149 -0.000010531 40 1 -0.000011419 0.000004301 -0.000005407 41 1 0.000000047 0.000000505 0.000001381 42 1 0.000000342 -0.000000079 -0.000000300 43 1 0.000000121 -0.000000086 -0.000000286 44 1 -0.000007876 -0.000009475 0.000001469 45 1 0.000009770 0.000003570 0.000001821 46 1 0.000003071 0.000002423 -0.000002953 47 1 0.000003431 -0.000002155 0.000004390 48 1 -0.000004371 -0.000001283 -0.000003013 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137546 RMS 0.004665078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004985 RMS 0.002481835 Search for a local minimum. Step number 260 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312008 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 -0.00002 0.00000 -0.00002 -0.00002 3.31650 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26917 R3 2.58097 -0.00000 0.00000 -0.00000 -0.00000 2.58097 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55921 -0.00000 0.00000 -0.00000 -0.00000 2.55921 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73527 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46456 R14 2.61740 0.00000 0.00000 0.00000 0.00000 2.61741 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94977 -0.00000 0.00000 -0.00000 -0.00000 2.94977 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97289 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R29 2.59526 -0.00001 0.00000 -0.00002 -0.00002 2.59524 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78237 0.00005 0.00000 0.00007 0.00007 2.78244 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65638 -0.00012 0.00000 -0.00014 -0.00014 2.65624 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62248 0.00012 0.00000 0.00015 0.00015 2.62263 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65426 -0.00034 0.00000 -0.00043 -0.00043 2.65383 R40 2.62451 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.64183 -0.00000 0.00000 -0.00000 -0.00000 2.64183 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86815 -0.00001 0.00000 -0.00001 -0.00001 1.86814 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10185 0.00000 0.00000 0.00001 0.00001 2.10185 A5 2.26489 -0.00000 0.00000 -0.00000 -0.00000 2.26488 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96725 0.00001 0.00000 0.00002 0.00002 1.96726 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14790 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A16 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90924 A17 1.85684 0.00000 0.00000 0.00000 0.00000 1.85684 A18 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A19 1.91593 -0.00000 0.00000 -0.00000 -0.00000 1.91592 A20 1.90116 0.00000 0.00000 0.00000 0.00000 1.90116 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91649 -0.00000 0.00000 -0.00000 -0.00000 1.91649 A25 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A26 1.92866 0.00000 0.00000 0.00000 0.00000 1.92867 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92624 -0.00001 0.00000 -0.00001 -0.00001 1.92623 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91501 0.00000 0.00000 0.00001 0.00001 1.91502 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89432 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16306 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93160 0.00001 0.00000 0.00002 0.00002 1.93162 A43 2.11017 -0.00001 0.00000 -0.00001 -0.00001 2.11016 A44 2.24111 -0.00001 0.00000 -0.00001 -0.00001 2.24110 A45 1.98852 -0.00002 0.00000 -0.00002 -0.00002 1.98849 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21066 0.00001 0.00000 0.00001 0.00001 2.21068 A48 2.11819 0.00003 0.00000 0.00004 0.00004 2.11824 A49 2.09339 0.00004 0.00000 0.00005 0.00005 2.09344 A50 2.07161 -0.00007 0.00000 -0.00009 -0.00009 2.07151 A51 2.11035 -0.00002 0.00000 -0.00003 -0.00003 2.11032 A52 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A53 2.07636 0.00003 0.00000 0.00003 0.00003 2.07639 A54 2.09346 0.00007 0.00000 0.00009 0.00009 2.09355 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09968 0.00001 0.00000 0.00001 0.00001 2.09969 A59 2.08736 -0.00002 0.00000 -0.00002 -0.00002 2.08733 A60 2.09477 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08868 -0.00003 0.00000 -0.00004 -0.00004 2.08864 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10877 -0.00002 0.00000 -0.00003 -0.00003 2.10874 A64 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A65 2.09375 0.00002 0.00000 0.00003 0.00003 2.09378 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09294 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07922 0.00000 0.00000 0.00000 0.00000 2.07923 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A82 2.05063 -0.00000 0.00000 -0.00000 -0.00000 2.05063 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13964 0.00000 0.00000 0.00001 0.00001 3.13964 A85 3.14454 -0.00001 0.00000 -0.00001 -0.00001 3.14453 D1 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D2 3.13270 -0.00000 0.00000 -0.00000 -0.00000 3.13270 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10974 -0.00000 0.00000 -0.00000 -0.00000 -3.10974 D5 1.16515 0.00001 0.00000 0.00001 0.00001 1.16516 D6 -0.95040 0.00001 0.00000 0.00001 0.00001 -0.95039 D7 -3.04909 0.00000 0.00000 0.00001 0.00001 -3.04909 D8 0.01100 -0.00000 0.00000 -0.00000 -0.00000 0.01100 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01337 -0.00000 0.00000 -0.00000 -0.00000 -0.01337 D11 3.12863 0.00000 0.00000 0.00000 0.00000 3.12863 D12 -3.05258 0.00000 0.00000 0.00000 0.00000 -3.05258 D13 0.08942 0.00000 0.00000 0.00000 0.00000 0.08942 D14 -1.58701 0.00001 0.00000 0.00001 0.00001 -1.58700 D15 2.55748 0.00001 0.00000 0.00001 0.00001 2.55749 D16 0.50645 0.00001 0.00000 0.00001 0.00001 0.50646 D17 1.44265 0.00001 0.00000 0.00001 0.00001 1.44266 D18 -0.69605 0.00001 0.00000 0.00001 0.00001 -0.69604 D19 -2.74708 0.00001 0.00000 0.00001 0.00001 -2.74707 D20 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00555 D21 3.12869 -0.00000 0.00000 -0.00000 -0.00000 3.12869 D22 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D23 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D24 0.00917 0.00000 0.00000 0.00000 0.00000 0.00917 D25 -3.13285 -0.00000 0.00000 -0.00000 -0.00000 -3.13286 D26 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D27 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D28 0.01296 -0.00000 0.00000 -0.00000 -0.00000 0.01296 D29 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D30 0.90400 0.00001 0.00000 0.00002 0.00002 0.90402 D31 3.02466 0.00001 0.00000 0.00001 0.00001 3.02467 D32 -1.14058 0.00001 0.00000 0.00002 0.00002 -1.14056 D33 3.03422 0.00001 0.00000 0.00001 0.00001 3.03424 D34 -1.12830 0.00001 0.00000 0.00001 0.00001 -1.12829 D35 0.98964 0.00001 0.00000 0.00001 0.00001 0.98966 D36 -1.15457 0.00001 0.00000 0.00001 0.00001 -1.15456 D37 0.96609 0.00001 0.00000 0.00001 0.00001 0.96610 D38 3.08403 0.00001 0.00000 0.00001 0.00001 3.08405 D39 -1.01856 -0.00000 0.00000 -0.00000 -0.00000 -1.01857 D40 1.10903 -0.00000 0.00000 -0.00000 -0.00000 1.10903 D41 -3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10807 D42 -3.13520 -0.00000 0.00000 -0.00000 -0.00000 -3.13520 D43 -1.00761 -0.00000 0.00000 -0.00000 -0.00000 -1.00761 D44 1.05848 -0.00000 0.00000 -0.00000 -0.00000 1.05848 D45 1.04308 -0.00000 0.00000 -0.00000 -0.00000 1.04308 D46 -3.11251 -0.00000 0.00000 -0.00000 -0.00000 -3.11251 D47 -1.04643 -0.00000 0.00000 -0.00000 -0.00000 -1.04643 D48 -0.03469 0.00000 0.00000 0.00000 0.00000 -0.03469 D49 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 D51 -1.06393 0.00000 0.00000 0.00000 0.00000 -1.06393 D52 -2.13106 0.00000 0.00000 0.00000 0.00000 -2.13105 D53 1.04662 0.00000 0.00000 0.00000 0.00000 1.04662 D54 0.99801 -0.00001 0.00000 -0.00001 -0.00001 0.99800 D55 3.09694 -0.00001 0.00000 -0.00001 -0.00001 3.09693 D56 -1.08936 -0.00001 0.00000 -0.00001 -0.00001 -1.08937 D57 -1.13612 0.00000 0.00000 0.00000 0.00000 -1.13612 D58 0.96281 -0.00000 0.00000 -0.00000 -0.00000 0.96281 D59 3.05970 -0.00000 0.00000 -0.00000 -0.00000 3.05970 D60 3.07467 -0.00000 0.00000 -0.00000 -0.00000 3.07467 D61 -1.10958 -0.00000 0.00000 -0.00001 -0.00001 -1.10958 D62 0.98731 -0.00000 0.00000 -0.00000 -0.00000 0.98730 D63 2.35493 0.00000 0.00000 0.00000 0.00000 2.35493 D64 -0.79603 0.00000 0.00000 0.00000 0.00000 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-0.00000 -3.13998 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13355 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D122 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032643 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.381880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012806 7.923784 6.659172 2 9 0 -2.049483 10.793426 2.835276 3 9 0 2.376288 9.526632 -0.064979 4 8 0 1.080666 8.396628 4.428125 5 7 0 1.117045 11.148028 5.105440 6 7 0 2.114272 10.853643 5.983438 7 7 0 2.782820 12.458209 4.517997 8 7 0 -0.512434 7.355141 6.482094 9 7 0 3.796634 4.317275 12.037963 10 6 0 3.082554 11.667512 5.589072 11 6 0 1.542220 12.097498 4.238381 12 6 0 -0.119787 10.396325 5.121974 13 6 0 -0.069513 9.166422 4.162090 14 6 0 -1.365119 8.293251 4.346166 15 6 0 -1.340739 7.064606 3.417027 16 6 0 -1.496188 7.844630 5.779576 17 6 0 -2.218554 7.247958 8.039471 18 6 0 -0.891810 7.016727 7.770494 19 6 0 3.000566 4.782616 11.311764 20 6 0 0.106999 6.452383 8.693461 21 6 0 -0.131369 6.384475 10.077058 22 6 0 0.810538 5.836944 10.936776 23 6 0 2.025604 5.348156 10.426965 24 6 0 2.278326 5.420991 9.047464 25 6 0 1.327888 5.967310 8.194667 26 6 0 0.044744 9.657189 2.719341 27 6 0 1.171889 9.350950 1.951122 28 6 0 1.279489 9.837346 0.653900 29 6 0 0.299705 10.633130 0.072582 30 6 0 -0.829675 10.947064 0.828118 31 6 0 -0.934127 10.457478 2.122181 32 1 0 4.037308 11.697314 6.095432 33 1 0 0.921541 12.481300 3.441193 34 1 0 0.968421 8.013274 5.317757 35 1 0 -2.228967 8.914689 4.098141 36 1 0 -2.764946 7.040704 8.947462 37 1 0 -1.052945 6.780479 10.490654 38 1 0 0.619175 5.791807 12.003364 39 1 0 3.217031 5.047290 8.653162 40 1 0 1.521508 6.017722 7.129782 41 1 0 1.961569 8.745429 2.374538 42 1 0 0.425755 10.993785 -0.941483 43 1 0 -1.628557 11.563358 0.431926 44 1 0 -0.947011 11.053851 4.850103 45 1 0 -0.260098 10.057432 6.148662 46 1 0 -0.444015 6.473165 3.611552 47 1 0 -2.222091 6.439395 3.583105 48 1 0 -1.329685 7.378288 2.370432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876988 0.000000 3 F 8.765025 5.440927 0.000000 4 O 4.685901 4.252016 4.810772 0.000000 5 N 5.464934 3.912325 5.563079 2.833775 0.000000 6 N 5.943704 5.220287 6.197818 3.086140 1.360883 7 N 7.663871 5.380911 5.455555 4.404752 2.199198 8 N 2.570325 5.242481 7.478253 2.800260 4.351595 9 N 9.397169 12.680972 13.252773 9.051367 10.094517 10 C 7.232844 5.889417 6.086910 4.006749 2.089735 11 C 6.635389 4.070582 5.081725 3.734364 1.354274 12 C 4.104387 3.018344 5.821618 2.433373 1.447440 13 C 4.054940 2.885803 4.896918 1.409350 2.494913 14 C 2.863804 3.000336 5.914183 2.449341 3.858417 15 C 3.747733 3.839902 5.657051 2.942755 5.056261 16 C 1.755017 4.203622 7.209995 2.961638 4.265663 17 C 1.729972 6.299410 9.590987 5.024551 5.911455 18 C 2.560549 6.321395 8.852950 4.119008 5.310900 19 C 8.226433 11.553514 12.342030 8.008220 9.087606 20 C 4.004565 7.603513 9.555677 4.787610 5.995263 21 C 4.728012 8.692607 10.909739 6.117862 6.997640 22 C 6.104979 9.918707 11.709141 6.999107 7.893418 23 C 6.798214 10.192696 11.298829 6.795011 7.923549 24 C 6.321708 9.283548 9.995124 5.623798 7.048907 25 C 5.002715 7.963737 9.054815 4.488825 6.035530 26 C 5.279732 2.385426 3.633949 2.362645 3.010963 27 C 6.458654 3.638639 2.355017 2.656049 3.630732 28 C 7.625536 4.093231 1.347701 4.044746 4.643327 29 C 7.854709 3.629993 2.357002 4.958083 5.124726 30 C 6.921522 2.353767 3.618487 4.807721 4.703784 31 C 5.596856 1.365790 4.075413 3.691053 3.685648 32 H 8.016323 6.963810 6.739548 4.734572 3.132049 33 H 6.826817 3.470308 4.810364 4.205223 2.141390 34 H 4.202091 4.795800 5.765951 0.975195 3.145449 35 H 2.855726 2.270836 6.238142 3.366147 4.147077 36 H 2.465266 7.207886 10.669406 6.087009 6.833820 37 H 4.452916 8.700669 11.433389 6.627103 7.265320 38 H 6.804191 10.779229 12.754657 8.023860 8.747477 39 H 7.145705 9.726358 9.837548 5.799402 7.363103 40 H 4.941109 7.348612 8.050322 3.626636 5.530063 41 H 6.616464 4.527151 2.594901 2.261608 3.734103 42 H 8.889239 4.520050 2.593333 6.000568 6.088263 43 H 7.344470 2.558528 4.520393 5.773878 5.436227 44 H 4.163840 2.311448 6.126560 3.369032 2.081920 45 H 3.520011 3.836940 6.770643 2.741562 2.043094 46 H 4.241576 4.673840 5.549293 2.586727 5.150044 47 H 3.505828 4.421156 6.632092 3.931034 5.969804 48 H 4.639370 3.520987 4.927560 3.328800 5.260960 6 7 8 9 10 6 N 0.000000 7 N 2.273567 0.000000 8 N 4.403154 6.384175 0.000000 9 N 9.067069 11.128905 7.659267 0.000000 10 C 1.324945 1.364641 5.684891 9.804289 0.000000 11 C 2.218026 1.321887 5.634342 11.244898 2.093295 12 C 2.437679 3.611272 3.354535 10.006203 3.476937 13 C 3.306499 4.370165 2.976464 10.024504 4.269339 14 C 4.619786 5.880629 2.483810 10.080467 5.719462 15 C 5.734140 6.877996 3.188281 10.404853 6.743148 16 C 4.704374 6.417679 1.304186 8.923206 5.967880 17 C 6.000135 8.035001 2.312521 7.794827 7.323842 18 C 5.191534 7.327440 1.385072 6.890562 6.494919 19 C 8.126128 10.252679 6.502674 1.173725 8.953084 20 C 5.544769 7.788740 2.467552 5.418282 6.759344 21 C 6.463288 8.734180 3.743149 4.852594 7.640798 22 C 7.169558 9.430365 4.888698 3.526865 8.231374 23 C 7.075535 9.275890 5.102121 2.606641 8.028488 24 C 6.239302 8.384094 4.255631 3.530797 7.185143 25 C 5.420718 7.600428 2.871544 4.856773 6.508478 26 C 4.045834 4.310213 4.446143 11.376646 4.637354 27 C 4.405194 4.340392 5.229714 11.574607 4.717180 28 C 5.489416 4.905117 6.583326 12.899771 5.563855 29 C 6.187042 5.409111 7.244766 13.974579 6.264651 30 C 5.937413 5.380417 6.705968 13.820907 6.204134 31 C 4.935482 4.853716 5.367604 12.585902 5.442173 32 H 2.102948 2.154298 6.301122 9.478216 1.081130 33 H 3.245748 2.150442 6.130324 12.199259 3.153667 34 H 3.134295 4.867146 1.995433 8.174372 4.230441 35 H 5.116406 6.152302 3.325944 10.976559 6.165482 36 H 6.865181 8.930131 3.354209 7.747425 8.177983 37 H 6.851053 9.089683 4.085454 5.655082 8.062936 38 H 8.006062 10.254414 5.848844 3.503097 9.040757 39 H 6.485156 8.497638 4.893733 3.510803 7.296169 40 H 5.005158 7.063441 2.518950 5.670799 6.060592 41 H 4.182349 4.365044 4.992556 10.786927 4.486470 42 H 7.129183 6.124232 8.320423 14.980141 7.082418 43 H 6.732885 6.079225 7.453815 14.718645 6.985812 44 H 3.270471 3.999269 4.066044 10.933845 4.142469 45 H 2.509757 4.205014 2.734452 9.170079 3.752175 46 H 5.599934 6.859655 3.003760 9.676537 6.582440 47 H 6.637110 7.883482 3.487930 10.593067 7.713390 48 H 6.082166 6.879705 4.192160 11.362663 6.944418 11 12 13 14 15 11 C 0.000000 12 C 2.537123 0.000000 13 C 3.345850 1.560951 0.000000 14 C 4.789210 2.564303 1.573183 0.000000 15 C 5.857992 3.936740 2.566859 1.540605 0.000000 16 C 5.449229 2.972889 2.529584 1.507682 2.492838 17 C 7.218708 4.777952 4.830420 3.932110 4.708626 18 C 6.649403 4.362609 4.279946 3.685045 4.376815 19 C 10.279447 8.919857 8.930900 8.938866 9.294153 20 C 7.333139 5.325564 5.284930 4.945190 5.505590 21 C 8.338446 6.375573 6.536811 6.165118 6.803026 22 C 9.197739 7.447509 7.599756 7.362274 7.917182 23 C 9.169834 7.630836 7.630028 7.559544 7.963523 24 C 8.261046 6.776014 6.588435 6.605057 6.892091 25 C 7.299133 5.581521 5.333734 5.241493 5.581350 26 C 3.241145 2.519134 1.528212 2.548450 3.021227 27 C 3.593358 3.579879 2.542343 3.645733 3.699938 28 C 4.245682 4.715306 3.818029 4.796979 4.710472 29 C 4.587166 5.072317 4.360233 5.148805 5.158559 30 C 4.310369 4.386850 3.855374 4.439154 4.694371 31 C 3.646953 3.108962 2.564296 3.133009 3.654250 32 H 3.135960 4.463365 5.197038 6.620709 7.586779 33 H 1.080766 2.873414 3.534162 4.856701 5.870185 34 H 4.263237 2.627063 1.934586 2.543184 3.137668 35 H 4.936780 2.773467 2.175017 1.092673 2.162330 36 H 8.142376 5.735104 5.889297 4.969941 5.710924 37 H 8.607932 6.539713 6.834514 6.335666 7.085178 38 H 10.045334 8.312713 8.564339 8.296224 8.898678 39 H 8.485324 7.226052 6.923752 7.076905 7.229104 40 H 6.732333 5.088940 4.610081 4.610766 4.803433 41 H 3.858255 3.821767 2.738224 3.893409 3.849309 42 H 5.412547 6.117196 5.443437 6.201560 6.128259 43 H 4.982794 5.063092 4.700005 5.107276 5.406703 44 H 2.767612 1.091125 2.192203 2.837195 4.257089 45 H 3.325566 1.090240 2.185564 2.753615 4.193640 46 H 5.997597 4.216359 2.774342 2.168134 1.091676 47 H 6.827412 4.737626 3.522143 2.180240 1.093276 48 H 5.831639 4.259505 2.827631 2.177599 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446416 0.000000 18 C 2.239297 1.373341 0.000000 19 C 7.758984 6.635136 5.716856 0.000000 20 C 3.605452 2.543392 1.472404 4.244569 0.000000 21 C 4.739529 3.041990 2.509631 3.728200 1.405621 22 C 5.995707 4.422752 3.783546 2.459359 2.430266 23 C 6.342998 5.227070 4.283956 1.432918 2.811654 24 C 5.549781 4.957397 3.771842 2.460936 2.429763 25 C 4.163219 3.773777 2.491638 3.730636 1.405226 26 C 3.876194 6.263441 5.776099 10.311551 6.779732 27 C 4.903539 7.279125 6.600950 10.575224 7.415849 28 C 6.160183 8.572508 7.957157 11.920674 8.801548 29 C 6.600814 9.015117 8.588127 12.955400 9.583075 30 C 5.881010 8.222894 7.977969 12.750608 9.107313 31 C 4.529838 6.853108 6.613925 11.494969 7.765723 32 H 6.750001 7.919082 7.000709 8.723417 7.050275 33 H 5.728190 7.641480 7.203655 11.204373 8.037266 34 H 2.513168 4.260310 3.235658 7.105976 3.817566 35 H 2.123491 4.279273 4.344700 9.821323 5.712850 36 H 3.505930 1.079790 2.212344 6.627973 2.942569 37 H 4.850065 2.754175 2.735150 4.593107 2.164028 38 H 6.886536 5.087783 4.658401 2.677275 3.413816 39 H 6.188460 5.896197 4.641160 2.680499 3.412947 40 H 3.777186 4.040925 2.689355 4.604571 2.152872 41 H 4.935768 7.197729 6.344015 9.831450 6.973255 42 H 7.667052 10.083706 9.667032 13.976779 10.656364 43 H 6.514892 8.766157 8.664250 13.630045 9.868495 44 H 3.385944 5.125789 4.982981 9.831827 6.087352 45 H 2.561374 3.912014 3.503611 8.069278 4.427995 46 H 2.772780 4.832779 4.218149 8.603276 5.111736 47 H 2.706678 4.529126 4.431387 9.473819 5.616100 48 H 3.444918 5.739780 5.429837 10.268204 6.549966 21 22 23 24 25 21 C 0.000000 22 C 1.387838 0.000000 23 C 2.418456 1.405421 0.000000 24 C 2.791952 2.428357 1.404349 0.000000 25 C 2.418026 2.793530 2.419362 1.388906 0.000000 26 C 8.054667 9.094336 9.049809 7.935956 6.726133 27 C 8.748102 9.655092 9.412285 8.186993 7.103183 28 C 10.134532 11.043581 10.780646 9.536970 8.476007 29 C 10.877795 11.886760 11.752571 10.565502 9.423126 30 C 10.336718 11.445025 11.473372 10.380501 9.149813 31 C 8.972951 10.103974 10.189928 9.145797 7.883744 32 H 7.839481 8.258002 7.944869 7.155470 6.676878 33 H 9.072739 10.017163 10.044985 9.116968 8.074200 34 H 5.149123 6.027829 5.858711 4.727208 3.548492 35 H 6.822708 8.091850 8.418761 7.550987 6.174122 36 H 2.939788 4.265032 5.291789 5.297930 4.297693 37 H 1.084980 2.135849 3.396038 3.876644 3.406048 38 H 2.150634 1.084559 2.158681 3.409931 3.878047 39 H 3.876510 3.410228 2.157868 1.084571 2.150702 40 H 3.398963 3.877031 3.402036 2.146245 1.083518 41 H 8.323659 9.115705 8.739974 7.461915 6.480232 42 H 11.956771 12.955081 12.793524 11.587369 10.466544 43 H 11.049478 12.210360 12.324059 11.279180 10.015811 44 H 7.056161 8.206869 8.514270 7.729797 6.498783 45 H 5.379543 6.471849 6.760592 6.028535 4.841171 46 H 6.473668 7.459061 7.335838 6.169874 4.939683 47 H 6.822431 7.977235 8.128478 7.151932 5.838812 48 H 7.862297 8.963177 8.960309 7.837826 6.555552 26 27 28 29 30 26 C 0.000000 27 C 1.397998 0.000000 28 C 2.413110 1.389584 0.000000 29 C 2.832455 2.435898 1.389669 0.000000 30 C 2.450533 2.795528 2.389644 1.394592 0.000000 31 C 1.398303 2.385155 2.727730 2.398760 1.387517 32 H 5.612545 5.557999 6.377720 7.167767 7.210756 33 H 3.043920 3.475928 3.858449 3.892294 3.499829 34 H 3.210514 3.628361 5.017526 5.901075 5.656601 35 H 2.760826 4.045471 5.002335 5.054933 4.096538 36 H 7.316409 8.353722 9.641672 10.052915 9.215675 37 H 8.359048 9.191344 10.561553 11.189673 10.524965 38 H 10.072946 10.678041 12.067011 12.879598 12.392013 39 H 8.156274 8.223226 9.522967 10.646068 10.602570 40 H 5.905806 6.168562 7.522310 8.520496 8.338911 41 H 2.150445 1.081449 2.148979 3.409429 3.876810 42 H 3.915775 3.409221 2.147431 1.083646 2.170202 43 H 3.415506 3.878814 3.388970 2.170862 1.083973 44 H 2.733932 3.974128 4.903601 4.955402 4.025113 45 H 3.466030 4.490995 5.710619 6.128911 5.424394 46 H 3.342594 3.694567 4.799572 5.512054 5.283182 47 H 4.029743 4.760212 5.690991 6.022511 5.463319 48 H 2.684061 3.213268 3.975077 4.304535 3.919809 31 32 33 34 35 31 C 0.000000 32 H 6.483755 0.000000 33 H 3.046170 4.167448 0.000000 34 H 4.450340 4.857468 4.846334 0.000000 35 H 2.821565 7.141314 4.803957 3.538827 0.000000 36 H 7.849249 8.722887 8.573755 5.297045 5.226375 37 H 9.141432 8.330901 9.278623 5.688986 6.841205 38 H 11.037166 9.025648 10.869753 7.053668 8.964198 39 H 9.442244 7.172006 9.364743 4.997823 8.084793 40 H 7.128650 6.297372 7.466156 2.751648 5.625773 41 H 3.373403 5.183375 4.021958 3.191384 4.534318 42 H 3.394546 7.940809 4.654714 6.953849 6.063663 43 H 2.135922 8.012195 4.049853 6.574096 4.562574 44 H 2.792380 5.177675 2.741190 3.623905 2.604779 45 H 4.102060 4.599971 3.821229 2.525518 3.063812 46 H 4.281727 7.317353 6.163721 2.697785 3.063309 47 H 4.465215 8.552051 6.812282 3.957964 2.528317 48 H 3.114403 7.831617 5.679374 3.790940 2.480769 36 37 38 39 40 36 H 0.000000 37 H 2.319506 0.000000 38 H 4.727638 2.462062 0.000000 39 H 6.312240 4.961151 4.304302 0.000000 40 H 4.766985 4.301751 4.961557 2.477342 0.000000 41 H 8.273413 8.878043 10.160719 7.394156 5.499671 42 H 11.117493 12.273233 13.952314 11.627951 9.545009 43 H 9.708766 11.152814 13.124835 11.555414 9.248690 44 H 6.016526 7.077340 9.017272 8.239010 6.054182 45 H 4.817489 5.497265 7.297001 6.592759 4.522828 46 H 5.846431 6.912834 8.486291 6.391730 4.055693 47 H 5.425181 7.014091 8.910271 7.564886 5.174095 48 H 6.740271 8.146899 9.955318 8.098079 5.712430 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462854 5.952358 4.499376 0.000000 45 H 4.571779 7.184518 6.068077 1.775093 0.000000 46 H 3.532736 6.474769 6.117453 4.771760 4.395193 47 H 4.927620 6.944455 6.044601 4.952203 4.849917 48 H 3.563909 5.207895 4.621898 4.450277 4.753614 46 47 48 46 H 0.000000 47 H 1.778624 0.000000 48 H 1.773144 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319360 0.0726983 0.0650422 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9609801159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9023482360 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000520 -0.000241 0.000368 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157217 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000335 -0.000009401 0.000010631 2 9 -0.000000865 -0.000000518 0.000001851 3 9 -0.000002191 0.000001046 0.000002414 4 8 -0.000004321 -0.000003578 0.000016818 5 7 -0.000006086 0.000004099 -0.000008037 6 7 0.000004311 -0.000008126 -0.000004996 7 7 -0.000003500 -0.000001308 -0.000000049 8 7 0.000001073 -0.000010849 -0.000004433 9 7 -0.015867733 0.009273705 -0.014472336 10 6 0.000000427 -0.000000020 0.000001292 11 6 -0.000003397 0.000009642 0.000004248 12 6 0.000000916 0.000003333 -0.000001425 13 6 0.000005578 -0.000004143 0.000002421 14 6 -0.000006516 0.000003455 -0.000007601 15 6 -0.000002191 -0.000001737 -0.000000168 16 6 0.000009461 0.000000228 0.000001300 17 6 -0.000012328 0.000011093 0.000004658 18 6 0.000021246 -0.000008231 0.000002610 19 6 0.015522427 -0.009072220 0.014159270 20 6 -0.000044185 0.000025362 -0.000040566 21 6 0.000030324 -0.000035711 0.000072641 22 6 -0.000235946 0.000097749 0.000091291 23 6 0.000446550 -0.000261454 0.000410356 24 6 0.000043366 0.000017162 -0.000268681 25 6 0.000075427 -0.000024134 0.000025501 26 6 0.000011026 0.000001264 0.000000238 27 6 -0.000000255 -0.000002584 -0.000000139 28 6 0.000003538 -0.000000261 -0.000001550 29 6 -0.000000146 0.000000450 0.000000353 30 6 0.000000179 -0.000000877 -0.000000506 31 6 0.000001112 -0.000000487 -0.000000909 32 1 -0.000000724 0.000000617 0.000000613 33 1 -0.000000609 0.000000959 0.000000570 34 1 0.000000439 -0.000000963 -0.000007848 35 1 0.000003790 0.000004882 -0.000001967 36 1 -0.000001516 0.000002440 0.000001782 37 1 0.000004429 -0.000006010 0.000006048 38 1 0.000004034 -0.000000761 -0.000010452 39 1 -0.000008641 0.000003329 0.000006608 40 1 0.000006513 -0.000003844 0.000003303 41 1 0.000000922 0.000000865 -0.000000173 42 1 0.000000309 -0.000000151 0.000000100 43 1 0.000000312 -0.000000158 -0.000000118 44 1 -0.000008582 -0.000009828 0.000000981 45 1 0.000010841 0.000006266 0.000004076 46 1 0.000003107 0.000002668 -0.000003935 47 1 0.000003045 -0.000003642 0.000002593 48 1 -0.000004637 0.000000387 0.000001324 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867733 RMS 0.002727912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023392980 RMS 0.001451259 Search for a local minimum. Step number 261 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311986 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00001 0.00000 0.00002 0.00002 3.31652 R2 3.26917 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58097 0.00000 0.00000 0.00000 0.00000 2.58097 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55921 0.00000 0.00000 0.00000 0.00000 2.55921 R9 2.73527 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57880 0.00000 0.00000 0.00000 0.00000 2.57880 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.46456 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94977 0.00000 0.00000 0.00000 0.00000 2.94977 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06026 R21 2.97289 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59524 0.00001 0.00000 0.00002 0.00002 2.59526 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78244 -0.00003 0.00000 -0.00007 -0.00007 2.78237 R32 2.70782 -0.00051 0.00000 -0.00109 -0.00109 2.70674 R33 2.65624 0.00007 0.00000 0.00015 0.00015 2.65638 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62263 -0.00007 0.00000 -0.00015 -0.00015 2.62248 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65383 0.00020 0.00000 0.00043 0.00043 2.65426 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62451 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64183 0.00000 0.00000 0.00000 0.00000 2.64183 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86814 0.00000 0.00000 0.00001 0.00001 1.86815 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A5 2.26488 0.00000 0.00000 0.00000 0.00000 2.26488 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96726 -0.00001 0.00000 -0.00001 -0.00001 1.96725 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01420 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14790 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A16 1.90924 0.00000 0.00000 0.00000 0.00000 1.90925 A17 1.85684 -0.00000 0.00000 -0.00000 -0.00000 1.85684 A18 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A19 1.91592 0.00000 0.00000 0.00000 0.00000 1.91592 A20 1.90116 0.00000 0.00000 0.00000 0.00000 1.90116 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92502 0.00000 0.00000 0.00000 0.00000 1.92502 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91649 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A25 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A26 1.92867 -0.00000 0.00000 -0.00001 -0.00001 1.92866 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92623 0.00000 0.00000 0.00001 0.00001 1.92624 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91502 -0.00000 0.00000 -0.00001 -0.00001 1.91501 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91517 A34 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89432 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16306 A42 1.93162 -0.00001 0.00000 -0.00002 -0.00002 1.93160 A43 2.11016 0.00000 0.00000 0.00001 0.00001 2.11017 A44 2.24110 0.00000 0.00000 0.00001 0.00001 2.24111 A45 1.98849 0.00001 0.00000 0.00002 0.00002 1.98852 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21068 -0.00001 0.00000 -0.00001 -0.00001 2.21067 A48 2.11824 -0.00002 0.00000 -0.00004 -0.00004 2.11819 A49 2.09344 -0.00002 0.00000 -0.00005 -0.00005 2.09339 A50 2.07151 0.00004 0.00000 0.00009 0.00009 2.07160 A51 2.11032 0.00001 0.00000 0.00003 0.00003 2.11035 A52 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A53 2.07639 -0.00002 0.00000 -0.00003 -0.00003 2.07636 A54 2.09355 -0.00004 0.00000 -0.00009 -0.00009 2.09346 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09969 -0.00000 0.00000 -0.00001 -0.00001 2.09968 A59 2.08733 0.00001 0.00000 0.00002 0.00002 2.08736 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09477 A61 2.08864 0.00002 0.00000 0.00004 0.00004 2.08868 A62 2.09969 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10874 0.00001 0.00000 0.00003 0.00003 2.10877 A64 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A65 2.09378 -0.00001 0.00000 -0.00003 -0.00003 2.09375 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13487 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A70 2.09005 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07176 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07922 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13964 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14453 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D2 3.13270 -0.00000 0.00000 -0.00000 -0.00000 3.13270 D3 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D4 -3.10974 -0.00000 0.00000 -0.00000 -0.00000 -3.10974 D5 1.16516 0.00000 0.00000 0.00000 0.00000 1.16516 D6 -0.95039 0.00000 0.00000 0.00000 0.00000 -0.95039 D7 -3.04909 0.00000 0.00000 0.00001 0.00001 -3.04908 D8 0.01100 0.00000 0.00000 0.00000 0.00000 0.01100 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01337 0.00000 0.00000 0.00000 0.00000 -0.01337 D11 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0.02078 D103 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02594 0.00000 0.00000 0.00000 0.00000 -0.02594 D106 3.10590 0.00000 0.00000 0.00000 0.00000 3.10590 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D109 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D110 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D111 0.01289 0.00000 0.00000 0.00000 0.00000 0.01289 D112 -3.12683 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D113 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D116 3.13810 0.00000 0.00000 0.00000 0.00000 3.13811 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13355 0.00000 0.00000 0.00000 0.00000 3.13355 D122 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032667 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.633102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012260 7.923339 6.659790 2 9 0 -2.049394 10.793046 2.835875 3 9 0 2.376186 9.526547 -0.064795 4 8 0 1.081044 8.396453 4.428430 5 7 0 1.117293 11.147867 5.105731 6 7 0 2.114634 10.853537 5.983620 7 7 0 2.782908 12.458177 4.518135 8 7 0 -0.511861 7.354844 6.482535 9 7 0 3.779347 4.327895 12.021361 10 6 0 3.082815 11.667483 5.589166 11 6 0 1.542307 12.097383 4.238642 12 6 0 -0.119477 10.396072 5.122385 13 6 0 -0.069208 9.166174 4.162494 14 6 0 -1.364749 8.292924 4.346674 15 6 0 -1.340372 7.064283 3.417528 16 6 0 -1.495684 7.844281 5.780090 17 6 0 -2.217897 7.247553 8.040027 18 6 0 -0.891150 7.016403 7.770950 19 6 0 3.001163 4.782714 11.311581 20 6 0 0.107725 6.452119 8.693828 21 6 0 -0.130635 6.384175 10.077503 22 6 0 0.811241 5.836738 10.937187 23 6 0 2.026505 5.347982 10.427203 24 6 0 2.279203 5.420881 9.047470 25 6 0 1.328669 5.967142 8.194868 26 6 0 0.044894 9.656949 2.719736 27 6 0 1.171988 9.350783 1.951414 28 6 0 1.279436 9.837188 0.654183 29 6 0 0.299546 10.632911 0.072959 30 6 0 -0.829784 10.946770 0.828599 31 6 0 -0.934083 10.457175 2.122670 32 1 0 4.037620 11.697346 6.095425 33 1 0 0.921515 12.481156 3.441527 34 1 0 0.968902 8.013087 5.318061 35 1 0 -2.228652 8.914314 4.098722 36 1 0 -2.764221 7.040264 8.948054 37 1 0 -1.052229 6.780106 10.491116 38 1 0 0.619914 5.791567 12.003767 39 1 0 3.217896 5.047273 8.653085 40 1 0 1.522186 6.017620 7.129970 41 1 0 1.961747 8.745312 2.374755 42 1 0 0.425479 10.993576 -0.941118 43 1 0 -1.628742 11.563013 0.432483 44 1 0 -0.946779 11.053536 4.850598 45 1 0 -0.259659 10.057168 6.149088 46 1 0 -0.443595 6.472896 3.611974 47 1 0 -2.221671 6.439014 3.583676 48 1 0 -1.329427 7.377973 2.370936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876951 0.000000 3 F 8.765025 5.440925 0.000000 4 O 4.685930 4.252003 4.810777 0.000000 5 N 5.464968 3.912294 5.563077 2.833783 0.000000 6 N 5.943761 5.220257 6.197793 3.086127 1.360885 7 N 7.663903 5.380874 5.455559 4.404768 2.199194 8 N 2.570331 5.242458 7.478278 2.800294 4.351638 9 N 9.370144 12.654863 13.231403 9.026994 10.070973 10 C 7.232896 5.889382 6.086888 4.006748 2.089734 11 C 6.635411 4.070549 5.081745 3.734390 1.354275 12 C 4.104414 3.018327 5.821619 2.433373 1.447437 13 C 4.054958 2.885787 4.896917 1.409351 2.494911 14 C 2.863807 3.000310 5.914176 2.449348 3.858419 15 C 3.747726 3.839884 5.657042 2.942763 5.056263 16 C 1.755028 4.203595 7.209999 2.961656 4.265687 17 C 1.729957 6.299373 9.591014 5.024601 5.911517 18 C 2.560531 6.321355 8.852978 4.119045 5.310954 19 C 8.225809 11.552913 12.341657 8.007730 9.087173 20 C 4.004511 7.603448 9.555706 4.787631 5.995308 21 C 4.727954 8.692580 10.909852 6.117962 6.997756 22 C 6.104849 9.918642 11.709285 6.999204 7.893518 23 C 6.798163 10.192641 11.298881 6.795024 7.923597 24 C 6.321620 9.283362 9.994962 5.623624 7.048808 25 C 5.002683 7.963634 9.054761 4.488756 6.035508 26 C 5.279736 2.385424 3.633943 2.362644 3.010954 27 C 6.458663 3.638640 2.355013 2.656054 3.630732 28 C 7.625535 4.093233 1.347697 4.044751 4.643322 29 C 7.854692 3.629996 2.357000 4.958085 5.124713 30 C 6.921497 2.353771 3.618485 4.807719 4.703765 31 C 5.596838 1.365792 4.075409 3.691049 3.685627 32 H 8.016386 6.963775 6.739513 4.734565 3.132049 33 H 6.826822 3.470279 4.810414 4.205261 2.141393 34 H 4.202135 4.795783 5.765948 0.975187 3.145464 35 H 2.855721 2.270804 6.238128 3.366152 4.147068 36 H 2.465258 7.207848 10.669435 6.087061 6.833886 37 H 4.452838 8.700617 11.433470 6.627186 7.265434 38 H 6.804060 10.779157 12.754794 8.023952 8.747584 39 H 7.145616 9.726160 9.837368 5.799212 7.362982 40 H 4.941056 7.348478 8.050250 3.626538 5.530002 41 H 6.616487 4.527151 2.594898 2.261619 3.734113 42 H 8.889218 4.520054 2.593332 6.000571 6.088250 43 H 7.344434 2.558534 4.520390 5.773875 5.436203 44 H 4.163835 2.311433 6.126571 3.369032 2.081918 45 H 3.520064 3.836931 6.770641 2.741554 2.043089 46 H 4.241581 4.673822 5.549286 2.586735 5.150051 47 H 3.505813 4.421140 6.632080 3.931043 5.969809 48 H 4.639355 3.520972 4.927548 3.328807 5.260954 6 7 8 9 10 6 N 0.000000 7 N 2.273567 0.000000 8 N 4.403208 6.384228 0.000000 9 N 9.044866 11.108230 7.632528 0.000000 10 C 1.324944 1.364642 5.684950 9.784061 0.000000 11 C 2.218031 1.321885 5.634389 11.222300 2.093298 12 C 2.437673 3.611265 3.354555 9.980956 3.476930 13 C 3.306487 4.370163 2.976483 9.999106 4.269331 14 C 4.619787 5.880628 2.483810 10.054054 5.719463 15 C 5.734138 6.877999 3.188279 10.379079 6.743148 16 C 4.704406 6.417703 1.304180 8.896313 5.967912 17 C 6.000229 8.035071 2.312543 7.768035 7.323936 18 C 5.191616 7.327510 1.385069 6.863499 6.495007 19 C 8.125761 10.252379 6.502067 1.147266 8.952806 20 C 5.544852 7.788822 2.467512 5.391254 6.759446 21 C 6.463459 8.734345 3.743170 4.826472 7.640992 22 C 7.169723 9.430543 4.888677 3.501671 8.231583 23 C 7.075615 9.275996 5.102078 2.579608 8.028604 24 C 6.239231 8.384039 4.255483 3.505579 7.185102 25 C 5.420720 7.600441 2.871472 4.830632 6.508502 26 C 4.045810 4.310202 4.446157 11.351880 4.637331 27 C 4.405171 4.340394 5.229739 11.551258 4.717160 28 C 5.489391 4.905113 6.583347 12.876902 5.563830 29 C 6.187013 5.409092 7.244775 13.950863 6.264620 30 C 5.937384 5.380388 6.705968 13.796070 6.204100 31 C 4.935454 4.853688 5.367602 12.560597 5.442142 32 H 2.102948 2.154300 6.301187 9.460034 1.081130 33 H 3.245753 2.150440 6.130365 12.176060 3.153670 34 H 3.134298 4.867168 1.995480 8.149446 4.230453 35 H 5.116401 6.152285 3.325941 10.949864 6.165472 36 H 6.865286 8.930207 3.354232 7.721428 8.178088 37 H 6.851232 9.089844 4.085468 5.630197 8.063135 38 H 8.006241 10.254604 5.848825 3.482049 9.040983 39 H 6.485055 8.497560 4.893593 3.489702 7.296097 40 H 5.005118 7.063418 2.518866 5.645853 6.060577 41 H 4.182331 4.365061 4.992593 10.764491 4.486459 42 H 7.129155 6.124212 8.320432 14.956791 7.082386 43 H 6.732856 6.079188 7.453807 14.693416 6.985776 44 H 3.270472 3.999263 4.066042 10.908271 4.142468 45 H 2.509751 4.205005 2.734474 9.144492 3.752167 46 H 5.599933 6.859667 3.003766 9.651532 6.582445 47 H 6.637113 7.883485 3.487918 10.567099 7.713394 48 H 6.082153 6.879697 4.192158 11.337251 6.944406 11 12 13 14 15 11 C 0.000000 12 C 2.537122 0.000000 13 C 3.345858 1.560951 0.000000 14 C 4.789213 2.564306 1.573187 0.000000 15 C 5.858000 3.936743 2.566862 1.540605 0.000000 16 C 5.449250 2.972904 2.529596 1.507683 2.492834 17 C 7.218761 4.777988 4.830449 3.932114 4.708623 18 C 6.649457 4.362630 4.279961 3.685033 4.376800 19 C 10.279062 8.919323 8.930361 8.938271 9.293576 20 C 7.333193 5.325560 5.284921 4.945148 5.505549 21 C 8.338571 6.375628 6.536866 6.165124 6.803034 22 C 9.197860 7.447528 7.599789 7.362244 7.917169 23 C 9.169905 7.630829 7.630018 7.559505 7.963484 24 C 8.260963 6.775875 6.588265 6.604884 6.891903 25 C 7.299125 5.581460 5.333658 5.241408 5.581261 26 C 3.241148 2.519135 1.528211 2.548447 3.021224 27 C 3.593378 3.579884 2.542345 3.645733 3.699936 28 C 4.245695 4.715309 3.818029 4.796974 4.710464 29 C 4.587162 5.072316 4.360229 5.148792 5.158545 30 C 4.310350 4.386845 3.855367 4.439137 4.694355 31 C 3.646934 3.108956 2.564288 3.132994 3.654237 32 H 3.135962 4.463359 5.197026 6.620711 7.586778 33 H 1.080766 2.873417 3.534180 4.856706 5.870199 34 H 4.263264 2.627066 1.934585 2.543193 3.137675 35 H 4.936764 2.773466 2.175018 1.092673 2.162333 36 H 8.142432 5.735142 5.889327 4.969947 5.710922 37 H 8.608048 6.539763 6.834553 6.335650 7.085156 38 H 10.045461 8.312736 8.564369 8.296189 8.898653 39 H 8.485221 7.225895 6.923569 7.076727 7.228913 40 H 6.732289 5.088841 4.609972 4.610655 4.803328 41 H 3.858289 3.821777 2.738231 3.893417 3.849314 42 H 5.412542 6.117194 5.443433 6.201547 6.128243 43 H 4.982766 5.063084 4.699997 5.107257 5.406684 44 H 2.767608 1.091125 2.192202 2.837185 4.257082 45 H 3.325562 1.090241 2.185565 2.753629 4.193652 46 H 5.997614 4.216361 2.774344 2.168135 1.091676 47 H 6.827419 4.737631 3.522148 2.180243 1.093277 48 H 5.831639 4.259504 2.827631 2.177596 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446424 0.000000 18 C 2.239278 1.373350 0.000000 19 C 7.758364 6.634537 5.716251 0.000000 20 C 3.605399 2.543362 1.472369 4.243999 0.000000 21 C 4.739517 3.041939 2.509637 3.727705 1.405698 22 C 5.995646 4.422625 3.783490 2.459043 2.430285 23 C 6.342947 5.227038 4.283925 1.432344 2.811658 24 C 5.549631 4.957376 3.771780 2.460627 2.429780 25 C 4.163144 3.773799 2.491636 3.730148 1.405300 26 C 3.876198 6.263457 5.776108 10.311037 6.779724 27 C 4.903548 7.279155 6.600975 10.574775 7.415865 28 C 6.160186 8.572528 7.957176 11.920242 8.801562 29 C 6.600808 9.015118 8.588129 12.954929 9.583069 30 C 5.880997 8.222880 7.977957 12.750085 9.107285 31 C 4.529827 6.853099 6.613911 11.494423 7.765691 32 H 6.750037 7.919193 7.000813 8.723226 7.050403 33 H 5.728206 7.641512 7.203693 11.203959 8.037301 34 H 2.513195 4.260379 3.235713 7.105468 3.817597 35 H 2.123491 4.279263 4.344679 9.820714 5.712798 36 H 3.505941 1.079792 2.212360 6.627401 2.942553 37 H 4.850040 2.754111 2.735157 4.592681 2.164096 38 H 6.886475 5.087662 4.658355 2.677172 3.413848 39 H 6.188311 5.896178 4.641109 2.680404 3.412978 40 H 3.777089 4.040936 2.689352 4.604154 2.152938 41 H 4.935787 7.197778 6.344058 9.831044 6.973293 42 H 7.667044 10.083704 9.667034 13.976322 10.656359 43 H 6.514874 8.766130 8.664226 13.629500 9.868454 44 H 3.385937 5.125788 4.982971 9.831264 6.087318 45 H 2.561402 3.912068 3.503637 8.068715 4.427985 46 H 2.772781 4.832794 4.218150 8.602733 5.111715 47 H 2.706671 4.529107 4.431357 9.473217 5.616041 48 H 3.444912 5.739772 5.429822 10.267644 6.549929 21 22 23 24 25 21 C 0.000000 22 C 1.387759 0.000000 23 C 2.418520 1.405643 0.000000 24 C 2.792171 2.428761 1.404576 0.000000 25 C 2.418222 2.793751 2.419432 1.388828 0.000000 26 C 8.054724 9.094382 9.049807 7.935780 6.726055 27 C 8.748194 9.655193 9.412311 8.186822 7.103118 28 C 10.134621 11.043684 10.780677 9.536800 8.475943 29 C 10.877854 11.886823 11.752584 10.565327 9.423052 30 C 10.336745 11.445040 11.473361 10.380322 9.149729 31 C 8.972971 10.103974 10.189907 9.145617 7.883656 32 H 7.839712 8.258263 7.945018 7.155460 6.676924 33 H 9.072837 10.017253 10.045041 9.116874 8.074181 34 H 5.149235 6.027928 5.858723 4.727040 3.548428 35 H 6.822690 8.091787 8.418715 7.550823 6.174040 36 H 2.939708 4.264863 5.291763 5.297963 4.297747 37 H 1.084976 2.135753 3.396126 3.876860 3.406221 38 H 2.150582 1.084546 2.158894 3.410329 3.878256 39 H 3.876717 3.410625 2.158085 1.084559 2.150651 40 H 3.399137 3.877249 3.402131 2.146154 1.083516 41 H 8.323782 9.115849 8.740021 7.461752 6.480180 42 H 11.956832 12.955150 12.793542 11.587195 10.466472 43 H 11.049484 12.210346 12.324037 11.278999 10.015722 44 H 7.056172 8.206837 8.514240 7.729650 6.498708 45 H 5.379588 6.471842 6.760566 6.028399 4.841107 46 H 6.473707 7.459092 7.335814 6.169682 4.939598 47 H 6.822406 7.977180 8.128420 7.151748 5.838722 48 H 7.862309 8.963175 8.960277 7.837634 6.555463 26 27 28 29 30 26 C 0.000000 27 C 1.397998 0.000000 28 C 2.413108 1.389584 0.000000 29 C 2.832452 2.435899 1.389670 0.000000 30 C 2.450531 2.795529 2.389645 1.394592 0.000000 31 C 1.398301 2.385156 2.727729 2.398759 1.387517 32 H 5.612518 5.557970 6.377685 7.167727 7.210717 33 H 3.043944 3.475977 3.858492 3.892314 3.499827 34 H 3.210509 3.628359 5.017523 5.901069 5.656593 35 H 2.760819 4.045466 5.002323 5.054912 4.096513 36 H 7.316427 8.353754 9.641693 10.052915 9.215660 37 H 8.359082 9.191411 10.561612 11.189701 10.524961 38 H 10.072986 10.678136 12.067107 12.879652 12.392019 39 H 8.156082 8.223036 9.522780 10.645877 10.602376 40 H 5.905698 6.168472 7.522223 8.520397 8.338799 41 H 2.150446 1.081449 2.148978 3.409429 3.876811 42 H 3.915772 3.409221 2.147431 1.083646 2.170201 43 H 3.415504 3.878815 3.388971 2.170862 1.083973 44 H 2.733942 3.974142 4.903614 4.955410 4.025116 45 H 3.466032 4.490997 5.710620 6.128910 5.424392 46 H 3.342589 3.694563 4.799565 5.512042 5.283168 47 H 4.029741 4.760209 5.690981 6.022495 5.463301 48 H 2.684055 3.213262 3.975066 4.304518 3.919791 31 32 33 34 35 31 C 0.000000 32 H 6.483721 0.000000 33 H 3.046167 4.167449 0.000000 34 H 4.450331 4.857477 4.846367 0.000000 35 H 2.821544 7.141306 4.803939 3.538835 0.000000 36 H 7.849239 8.723013 8.573786 5.297116 5.226367 37 H 9.141427 8.331141 9.278704 5.689087 6.841163 38 H 11.037159 9.025932 10.869844 7.053765 8.964129 39 H 9.442049 7.171963 9.364631 4.997640 8.084622 40 H 7.128531 6.297379 7.466105 2.751550 5.625663 41 H 3.373404 5.183352 4.022017 3.191386 4.534321 42 H 3.394545 7.940767 4.654732 6.953844 6.063640 43 H 2.135922 8.012154 4.049833 6.574086 4.562545 44 H 2.792382 5.177674 2.741186 3.623905 2.604763 45 H 4.102059 4.599964 3.821227 2.525516 3.063829 46 H 4.281715 7.317355 6.163746 2.697790 3.063311 47 H 4.465203 8.552055 6.812291 3.957973 2.528325 48 H 3.114389 7.831602 5.679383 3.790941 2.480765 36 37 38 39 40 36 H 0.000000 37 H 2.319406 0.000000 38 H 4.727473 2.461988 0.000000 39 H 6.312270 4.961355 4.304713 0.000000 40 H 4.767024 4.301895 4.961763 2.477274 0.000000 41 H 8.273465 8.878142 10.160856 7.393973 5.499599 42 H 11.117490 12.273260 13.952374 11.627762 9.544913 43 H 9.708734 11.152788 13.124811 11.555219 9.248571 44 H 6.016527 7.077342 9.017243 8.238848 6.054071 45 H 4.817546 5.497319 7.297004 6.592605 4.522726 46 H 5.846448 6.912844 8.486310 6.391535 4.055597 47 H 5.425164 7.014033 8.910203 7.564703 5.173996 48 H 6.740264 8.146877 9.955302 8.097882 5.712325 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960189 2.535914 0.000000 44 H 4.462871 5.952365 4.499376 0.000000 45 H 4.571783 7.184517 6.068075 1.775094 0.000000 46 H 3.532740 6.474757 6.117437 4.771755 4.395199 47 H 4.927624 6.944436 6.044580 4.952196 4.849934 48 H 3.563910 5.207877 4.621878 4.450270 4.753621 46 47 48 46 H 0.000000 47 H 1.778624 0.000000 48 H 1.773143 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320775 0.0727505 0.0650930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8322717013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7736256156 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000549 0.000233 -0.000355 Rot= 1.000000 -0.000001 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120219 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001918 0.000006142 -0.000021873 2 9 0.000001914 0.000001409 -0.000003260 3 9 0.000005323 -0.000000655 -0.000003341 4 8 0.000000331 0.000005847 0.000003576 5 7 0.000000635 0.000006702 -0.000007454 6 7 0.000002890 -0.000003537 -0.000009537 7 7 0.000004775 0.000002881 0.000000295 8 7 -0.000006934 0.000000092 0.000000960 9 7 0.027137520 -0.015856829 0.024748929 10 6 -0.000002142 0.000000701 -0.000001081 11 6 -0.000006765 0.000003726 0.000008627 12 6 -0.000005371 -0.000000922 0.000000573 13 6 0.000000915 -0.000013093 0.000004714 14 6 -0.000005491 -0.000000510 -0.000004602 15 6 -0.000000510 0.000003932 -0.000002882 16 6 -0.000022041 0.000009220 -0.000000267 17 6 0.000026304 -0.000000818 -0.000002850 18 6 -0.000037293 0.000006320 -0.000007248 19 6 -0.026547905 0.015514706 -0.024211744 20 6 0.000076316 -0.000039071 0.000069991 21 6 -0.000062074 0.000038424 -0.000128107 22 6 0.000403359 -0.000164441 -0.000155687 23 6 -0.000764121 0.000446555 -0.000701315 24 6 -0.000074425 -0.000029455 0.000460043 25 6 -0.000117793 0.000067306 -0.000039889 26 6 0.000014024 0.000001718 0.000003300 27 6 -0.000001669 -0.000000570 -0.000001475 28 6 -0.000004682 0.000001746 0.000003335 29 6 0.000001522 -0.000000132 -0.000000319 30 6 -0.000000747 -0.000000473 -0.000000119 31 6 -0.000001389 -0.000000234 0.000000926 32 1 -0.000000399 0.000000679 0.000000560 33 1 -0.000000731 0.000000307 0.000000798 34 1 -0.000007794 -0.000010562 0.000007299 35 1 0.000004395 0.000003378 -0.000002237 36 1 0.000002806 0.000001287 -0.000002234 37 1 -0.000010727 0.000004095 -0.000010680 38 1 -0.000008430 0.000000501 0.000017763 39 1 0.000015241 -0.000004149 -0.000010531 40 1 -0.000011416 0.000004312 -0.000005406 41 1 0.000000039 0.000000489 0.000001374 42 1 0.000000351 -0.000000063 -0.000000293 43 1 0.000000117 -0.000000093 -0.000000289 44 1 -0.000007784 -0.000009368 0.000001452 45 1 0.000009646 0.000003511 0.000001783 46 1 0.000003053 0.000002405 -0.000002929 47 1 0.000003412 -0.000002135 0.000004364 48 1 -0.000004336 -0.000001283 -0.000003013 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137520 RMS 0.004665079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004992 RMS 0.002481836 Search for a local minimum. Step number 262 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312007 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 -0.00002 0.00000 -0.00002 -0.00002 3.31650 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26917 R3 2.58097 -0.00000 0.00000 -0.00000 -0.00000 2.58097 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55921 -0.00000 0.00000 -0.00000 -0.00000 2.55921 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73527 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46455 R14 2.61740 0.00000 0.00000 0.00000 0.00000 2.61741 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94977 -0.00000 0.00000 -0.00000 -0.00000 2.94977 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06026 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97289 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59526 -0.00001 0.00000 -0.00002 -0.00002 2.59524 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78237 0.00005 0.00000 0.00007 0.00007 2.78244 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65638 -0.00012 0.00000 -0.00014 -0.00014 2.65624 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62248 0.00012 0.00000 0.00015 0.00015 2.62263 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65426 -0.00034 0.00000 -0.00043 -0.00043 2.65383 R40 2.62451 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.64183 -0.00000 0.00000 -0.00000 -0.00000 2.64183 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86815 -0.00001 0.00000 -0.00001 -0.00001 1.86814 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91205 A4 2.10185 0.00000 0.00000 0.00001 0.00001 2.10185 A5 2.26488 -0.00000 0.00000 -0.00000 -0.00000 2.26488 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96725 0.00001 0.00000 0.00002 0.00002 1.96727 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14790 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A16 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90924 A17 1.85684 0.00000 0.00000 0.00000 0.00000 1.85684 A18 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A19 1.91592 -0.00000 0.00000 -0.00000 -0.00000 1.91592 A20 1.90116 0.00000 0.00000 0.00000 0.00000 1.90116 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A25 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A26 1.92866 0.00000 0.00000 0.00000 0.00000 1.92867 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92624 -0.00001 0.00000 -0.00001 -0.00001 1.92623 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91501 0.00000 0.00000 0.00001 0.00001 1.91502 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89432 -0.00000 0.00000 -0.00000 -0.00000 1.89432 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 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Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032643 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.381808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012808 7.923792 6.659180 2 9 0 -2.049459 10.793441 2.835288 3 9 0 2.376293 9.526598 -0.064974 4 8 0 1.080671 8.396618 4.428136 5 7 0 1.117052 11.148047 5.105417 6 7 0 2.114318 10.853660 5.983369 7 7 0 2.782782 12.458267 4.517933 8 7 0 -0.512437 7.355143 6.482106 9 7 0 3.796621 4.317251 12.037968 10 6 0 3.082572 11.667552 5.588981 11 6 0 1.542177 12.097542 4.238360 12 6 0 -0.119768 10.396324 5.121984 13 6 0 -0.069502 9.166420 4.162101 14 6 0 -1.365116 8.293261 4.346178 15 6 0 -1.340748 7.064616 3.417037 16 6 0 -1.496187 7.844638 5.779588 17 6 0 -2.218560 7.247957 8.039477 18 6 0 -0.891816 7.016724 7.770503 19 6 0 3.000554 4.782595 11.311770 20 6 0 0.106991 6.452374 8.693470 21 6 0 -0.131399 6.384416 10.077060 22 6 0 0.810507 5.836880 10.936778 23 6 0 2.025594 5.348138 10.426972 24 6 0 2.278336 5.421022 9.047478 25 6 0 1.327899 5.967345 8.194682 26 6 0 0.044757 9.657185 2.719352 27 6 0 1.171897 9.350933 1.951131 28 6 0 1.279498 9.837324 0.653907 29 6 0 0.299719 10.633115 0.072589 30 6 0 -0.829656 10.947061 0.828126 31 6 0 -0.934108 10.457481 2.122191 32 1 0 4.037345 11.697360 6.095303 33 1 0 0.921459 12.481351 3.441206 34 1 0 0.968418 8.013257 5.317765 35 1 0 -2.228958 8.914706 4.098155 36 1 0 -2.764956 7.040705 8.947467 37 1 0 -1.052992 6.780381 10.490654 38 1 0 0.619126 5.791704 12.003361 39 1 0 3.217057 5.047356 8.653180 40 1 0 1.521537 6.017793 7.129801 41 1 0 1.961572 8.745407 2.374546 42 1 0 0.425770 10.993765 -0.941478 43 1 0 -1.628533 11.563361 0.431934 44 1 0 -0.947008 11.053838 4.850132 45 1 0 -0.260048 10.057429 6.148675 46 1 0 -0.444023 6.473173 3.611553 47 1 0 -2.222100 6.439407 3.583123 48 1 0 -1.329704 7.378299 2.370443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876994 0.000000 3 F 8.765023 5.440927 0.000000 4 O 4.685903 4.252016 4.810772 0.000000 5 N 5.464955 3.912291 5.563069 2.833795 0.000000 6 N 5.943759 5.220257 6.197756 3.086135 1.360883 7 N 7.663893 5.380845 5.455544 4.404796 2.199198 8 N 2.570325 5.242481 7.478251 2.800260 4.351623 9 N 9.397171 12.680970 13.252767 9.051362 10.094559 10 C 7.232892 5.889367 6.086848 4.006766 2.089735 11 C 6.635393 4.070521 5.081750 3.734412 1.354274 12 C 4.104396 3.018342 5.821621 2.433372 1.447441 13 C 4.054944 2.885803 4.896918 1.409350 2.494915 14 C 2.863804 3.000336 5.914180 2.449341 3.858420 15 C 3.747727 3.839901 5.657044 2.942757 5.056265 16 C 1.755017 4.203623 7.209992 2.961638 4.265681 17 C 1.729972 6.299415 9.590986 5.024553 5.911490 18 C 2.560550 6.321398 8.852949 4.119009 5.310938 19 C 8.226435 11.553513 12.342025 8.008216 9.087650 20 C 4.004566 7.603515 9.555675 4.787610 5.995306 21 C 4.728012 8.692625 10.909752 6.117877 6.997718 22 C 6.104980 9.918721 11.709152 6.999118 7.893493 23 C 6.798216 10.192695 11.298825 6.795008 7.923594 24 C 6.321710 9.283533 9.995105 5.623779 7.048918 25 C 5.002718 7.963721 9.054796 4.488803 6.035536 26 C 5.279735 2.385427 3.633948 2.362645 3.010946 27 C 6.458654 3.638639 2.355017 2.656049 3.630723 28 C 7.625536 4.093231 1.347701 4.044747 4.643310 29 C 7.854708 3.629993 2.357002 4.958084 5.124700 30 C 6.921524 2.353767 3.618487 4.807721 4.703752 31 C 5.596859 1.365791 4.075413 3.691053 3.685617 32 H 8.016385 6.963760 6.739459 4.734581 3.132049 33 H 6.826797 3.470235 4.810448 4.205285 2.141391 34 H 4.202089 4.795799 5.765951 0.975195 3.145487 35 H 2.855727 2.270836 6.238140 3.366147 4.147068 36 H 2.465265 7.207891 10.669405 6.087010 6.833856 37 H 4.452916 8.700703 11.433416 6.627131 7.265423 38 H 6.804191 10.779252 12.754677 8.023879 8.747569 39 H 7.145707 9.726333 9.837515 5.799370 7.363089 40 H 4.941112 7.348582 8.050287 3.626591 5.530031 41 H 6.616463 4.527151 2.594901 2.261608 3.734107 42 H 8.889238 4.520050 2.593333 6.000569 6.088236 43 H 7.344472 2.558528 4.520393 5.773879 5.436190 44 H 4.163817 2.311450 6.126586 3.369032 2.081919 45 H 3.520044 3.836957 6.770636 2.741546 2.043095 46 H 4.241577 4.673834 5.549274 2.586725 5.150052 47 H 3.505815 4.421162 6.632087 3.931033 5.969808 48 H 4.639360 3.520983 4.927561 3.328812 5.260960 6 7 8 9 10 6 N 0.000000 7 N 2.273567 0.000000 8 N 4.403204 6.384224 0.000000 9 N 9.067136 11.129013 7.659267 0.000000 10 C 1.324944 1.364641 5.684948 9.804399 0.000000 11 C 2.218026 1.321887 5.634375 11.244969 2.093295 12 C 2.437679 3.611271 3.354535 10.006201 3.476937 13 C 3.306489 4.370171 2.976464 10.024501 4.269335 14 C 4.619794 5.880632 2.483810 10.080467 5.719470 15 C 5.734143 6.878004 3.188283 10.404856 6.743154 16 C 4.704412 6.417703 1.304186 8.923206 5.967918 17 C 6.000210 8.035050 2.312520 7.794830 7.323917 18 C 5.191606 7.327501 1.385072 6.890563 6.494999 19 C 8.126199 10.252784 6.502674 1.173725 8.953194 20 C 5.544848 7.788820 2.467552 5.418283 6.759440 21 C 6.463413 8.734301 3.743154 4.852594 7.640943 22 C 7.169677 9.430492 4.888701 3.526865 8.231522 23 C 7.075610 9.275990 5.102121 2.606640 8.028596 24 C 6.239329 8.384155 4.255628 3.530798 7.185203 25 C 5.420742 7.600476 2.871539 4.856773 6.508527 26 C 4.045794 4.310190 4.446142 11.376642 4.637313 27 C 4.405144 4.340386 5.229713 11.574603 4.717135 28 C 5.489356 4.905090 6.583324 12.899766 5.563791 29 C 6.186980 5.409054 7.244764 13.974575 6.264576 30 C 5.937359 5.380347 6.705967 13.820904 6.204061 31 C 4.935439 4.853659 5.367603 12.585899 5.442116 32 H 2.102948 2.154298 6.301189 9.478355 1.081130 33 H 3.245748 2.150442 6.130345 12.199319 3.153667 34 H 3.134327 4.867212 1.995428 8.174370 4.230494 35 H 5.116407 6.152282 3.325944 10.976558 6.165475 36 H 6.865262 8.930181 3.354209 7.747431 8.178064 37 H 6.851211 9.089827 4.085463 5.655081 8.063110 38 H 8.006204 10.254564 5.848849 3.503097 9.040931 39 H 6.485144 8.497673 4.893727 3.510803 7.296191 40 H 5.005128 7.063448 2.518941 5.670798 6.060589 41 H 4.182304 4.365069 4.992555 10.786922 4.486443 42 H 7.129119 6.124170 8.320421 14.980137 7.082336 43 H 6.732833 6.079140 7.453814 14.718642 6.985735 44 H 3.270476 3.999264 4.066022 10.933828 4.142470 45 H 2.509766 4.205015 2.734452 9.170059 3.752181 46 H 5.599937 6.859675 3.003769 9.676546 6.582452 47 H 6.637118 7.883488 3.487925 10.593061 7.713398 48 H 6.082159 6.879704 4.192164 11.362670 6.944412 11 12 13 14 15 11 C 0.000000 12 C 2.537123 0.000000 13 C 3.345863 1.560950 0.000000 14 C 4.789210 2.564301 1.573183 0.000000 15 C 5.858000 3.936739 2.566859 1.540605 0.000000 16 C 5.449241 2.972889 2.529585 1.507682 2.492838 17 C 7.218733 4.777961 4.830424 3.932110 4.708622 18 C 6.649441 4.362615 4.279949 3.685046 4.376814 19 C 10.279515 8.919855 8.930898 8.938866 9.294156 20 C 7.333191 5.325568 5.284931 4.945190 5.505591 21 C 8.338530 6.375604 6.536828 6.165124 6.803022 22 C 9.197827 7.447534 7.599769 7.362278 7.917179 23 C 9.169899 7.630836 7.630027 7.559544 7.963525 24 C 8.261081 6.775989 6.588418 6.605052 6.892099 25 C 7.299158 5.581493 5.333715 5.241488 5.581359 26 C 3.241141 2.519134 1.528212 2.548449 3.021225 27 C 3.593380 3.579881 2.542343 3.645731 3.699934 28 C 4.245691 4.715309 3.818029 4.796976 4.710466 29 C 4.587145 5.072320 4.360233 5.148802 5.158551 30 C 4.310324 4.386852 3.855374 4.439151 4.694364 31 C 3.646911 3.108962 2.564296 3.133007 3.654246 32 H 3.135960 4.463366 5.197030 6.620718 7.586785 33 H 1.080766 2.873413 3.534185 4.856696 5.870194 34 H 4.263296 2.627067 1.934585 2.543179 3.137663 35 H 4.936756 2.773464 2.175017 1.092673 2.162330 36 H 8.142400 5.735113 5.889300 4.969940 5.710919 37 H 8.608036 6.539769 6.834546 6.335678 7.085171 38 H 10.045439 8.312751 8.564360 8.296231 8.898672 39 H 8.485338 7.226009 6.923723 7.076897 7.229115 40 H 6.732325 5.088884 4.610043 4.610756 4.803449 41 H 3.858303 3.821769 2.738223 3.893407 3.849306 42 H 5.412524 6.117199 5.443437 6.201557 6.128250 43 H 4.982733 5.063093 4.700005 5.107274 5.406696 44 H 2.767603 1.091125 2.192202 2.837176 4.257074 45 H 3.325564 1.090240 2.185562 2.753627 4.193648 46 H 5.997616 4.216356 2.774338 2.168134 1.091676 47 H 6.827415 4.737624 3.522143 2.180240 1.093276 48 H 5.831643 4.259507 2.827636 2.177599 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446416 0.000000 18 C 2.239297 1.373341 0.000000 19 C 7.758984 6.635139 5.716857 0.000000 20 C 3.605453 2.543393 1.472404 4.244569 0.000000 21 C 4.739533 3.041988 2.509632 3.728200 1.405621 22 C 5.995710 4.422752 3.783547 2.459359 2.430267 23 C 6.342999 5.227072 4.283957 1.432918 2.811655 24 C 5.549779 4.957402 3.771842 2.460937 2.429763 25 C 4.163217 3.773782 2.491638 3.730636 1.405226 26 C 3.876194 6.263443 5.776101 10.311548 6.779733 27 C 4.903537 7.279126 6.600950 10.575220 7.415849 28 C 6.160181 8.572507 7.957157 11.920670 8.801548 29 C 6.600812 9.015117 8.588127 12.955396 9.583075 30 C 5.881008 8.222895 7.977971 12.750606 9.107313 31 C 4.529837 6.853111 6.613927 11.494967 7.765724 32 H 6.750046 7.919176 7.000806 8.723557 7.050393 33 H 5.728188 7.641481 7.203675 11.204430 8.037301 34 H 2.513163 4.260309 3.235657 7.105974 3.817565 35 H 2.123491 4.279273 4.344701 9.821323 5.712850 36 H 3.505930 1.079790 2.212345 6.627978 2.942571 37 H 4.850074 2.754169 2.735152 4.593106 2.164029 38 H 6.886540 5.087780 4.658401 2.677275 3.413817 39 H 6.188456 5.896203 4.641160 2.680499 3.412948 40 H 3.777181 4.040933 2.689356 4.604571 2.152872 41 H 4.935766 7.197729 6.344015 9.831446 6.973254 42 H 7.667049 10.083706 9.667032 13.976775 10.656364 43 H 6.514891 8.766159 8.664251 13.630043 9.868495 44 H 3.385919 5.125768 4.982961 9.831811 6.087333 45 H 2.561388 3.912037 3.503619 8.069260 4.427993 46 H 2.772785 4.832782 4.218155 8.603285 5.111744 47 H 2.706673 4.529112 4.431377 9.473813 5.616090 48 H 3.444918 5.739774 5.429838 10.268211 6.549970 21 22 23 24 25 21 C 0.000000 22 C 1.387838 0.000000 23 C 2.418456 1.405421 0.000000 24 C 2.791951 2.428356 1.404349 0.000000 25 C 2.418026 2.793529 2.419362 1.388906 0.000000 26 C 8.054684 9.094349 9.049807 7.935939 6.726114 27 C 8.748117 9.655104 9.412282 8.186975 7.103164 28 C 10.134547 11.043593 10.780643 9.536951 8.475988 29 C 10.877811 11.886773 11.752569 10.565485 9.423108 30 C 10.336735 11.445039 11.473371 10.380485 9.149796 31 C 8.972968 10.103987 10.189927 9.145781 7.883726 32 H 7.839656 8.258183 7.945006 7.155548 6.676943 33 H 9.072800 10.017230 10.045037 9.116997 8.074218 34 H 5.149138 6.027840 5.858710 4.727190 3.548470 35 H 6.822714 8.091855 8.418761 7.550981 6.174115 36 H 2.939782 4.265030 5.291794 5.297940 4.297703 37 H 1.084980 2.135848 3.396037 3.876643 3.406048 38 H 2.150634 1.084559 2.158681 3.409931 3.878047 39 H 3.876510 3.410228 2.157868 1.084571 2.150702 40 H 3.398962 3.877030 3.402036 2.146244 1.083518 41 H 8.323673 9.115716 8.739971 7.461896 6.480212 42 H 11.956786 12.955093 12.793522 11.587351 10.466526 43 H 11.049495 12.210374 12.324058 11.279164 10.015794 44 H 7.056167 8.206872 8.514253 7.729758 6.498740 45 H 5.379571 6.471865 6.760577 6.028492 4.841127 46 H 6.473670 7.459063 7.335847 6.169890 4.939700 47 H 6.822410 7.977216 8.128471 7.151937 5.838819 48 H 7.862296 8.963178 8.960315 7.837837 6.555563 26 27 28 29 30 26 C 0.000000 27 C 1.397998 0.000000 28 C 2.413110 1.389584 0.000000 29 C 2.832454 2.435898 1.389669 0.000000 30 C 2.450533 2.795528 2.389644 1.394592 0.000000 31 C 1.398303 2.385155 2.727729 2.398760 1.387517 32 H 5.612497 5.557938 6.377636 7.167674 7.210673 33 H 3.043944 3.475998 3.858512 3.892316 3.499805 34 H 3.210514 3.628361 5.017525 5.901074 5.656600 35 H 2.760825 4.045469 5.002333 5.054930 4.096535 36 H 7.316411 8.353723 9.641671 10.052915 9.215677 37 H 8.359079 9.191373 10.561582 11.189704 10.524996 38 H 10.072967 10.678062 12.067031 12.879619 12.392035 39 H 8.156245 8.223194 9.522935 10.646037 10.602541 40 H 5.905770 6.168525 7.522274 8.520462 8.338879 41 H 2.150444 1.081449 2.148979 3.409429 3.876810 42 H 3.915775 3.409221 2.147431 1.083646 2.170202 43 H 3.415506 3.878814 3.388970 2.170862 1.083973 44 H 2.733946 3.974148 4.903626 4.955427 4.025134 45 H 3.466030 4.490989 5.710616 6.128913 5.424402 46 H 3.342583 3.694551 4.799553 5.512036 5.283167 47 H 4.029744 4.760210 5.690987 6.022509 5.463319 48 H 2.684064 3.213272 3.975077 4.304530 3.919802 31 32 33 34 35 31 C 0.000000 32 H 6.483692 0.000000 33 H 3.046142 4.167448 0.000000 34 H 4.450340 4.857519 4.846394 0.000000 35 H 2.821564 7.141311 4.803922 3.538823 0.000000 36 H 7.849251 8.722991 8.573750 5.297044 5.226375 37 H 9.141464 8.331107 9.278698 5.689013 6.841219 38 H 11.037188 9.025860 10.869833 7.053687 8.964207 39 H 9.442215 7.172040 9.364759 4.997794 8.084784 40 H 7.128617 6.297377 7.466151 2.751599 5.625761 41 H 3.373403 5.183328 4.022049 3.191384 4.534317 42 H 3.394546 7.940706 4.654734 6.953849 6.063660 43 H 2.135922 8.012108 4.049800 6.574095 4.562571 44 H 2.792395 5.177678 2.741174 3.623902 2.604755 45 H 4.102069 4.599979 3.821223 2.525505 3.063830 46 H 4.281716 7.317363 6.163746 2.697778 3.063308 47 H 4.465217 8.552062 6.812282 3.957952 2.528322 48 H 3.114399 7.831608 5.679384 3.790942 2.480765 36 37 38 39 40 36 H 0.000000 37 H 2.319486 0.000000 38 H 4.727631 2.462061 0.000000 39 H 6.312252 4.961150 4.304302 0.000000 40 H 4.766998 4.301752 4.961557 2.477341 0.000000 41 H 8.273413 8.878070 10.160738 7.394123 5.499632 42 H 11.117493 12.273264 13.952336 11.627920 9.544975 43 H 9.708767 11.152847 13.124858 11.555385 9.248658 44 H 6.016504 7.077369 9.017289 8.238958 6.054118 45 H 4.817512 5.497325 7.297033 6.592695 4.522754 46 H 5.846434 6.912832 8.486290 6.391749 4.055720 47 H 5.425167 7.014061 8.910246 7.564899 5.174118 48 H 6.740264 8.146896 9.955317 8.098093 5.712446 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462871 5.952385 4.499396 0.000000 45 H 4.571766 7.184522 6.068089 1.775094 0.000000 46 H 3.532722 6.474750 6.117438 4.771746 4.395194 47 H 4.927617 6.944452 6.044602 4.952185 4.849927 48 H 3.563916 5.207888 4.621888 4.450269 4.753624 46 47 48 46 H 0.000000 47 H 1.778624 0.000000 48 H 1.773144 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319359 0.0726981 0.0650421 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9602080717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9015761632 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000520 -0.000241 0.000368 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157218 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000323 -0.000009350 0.000010647 2 9 -0.000000867 -0.000000524 0.000001848 3 9 -0.000002193 0.000001043 0.000002413 4 8 -0.000004355 -0.000003699 0.000016617 5 7 -0.000005919 0.000003821 -0.000008138 6 7 0.000004243 -0.000008021 -0.000004887 7 7 -0.000003507 -0.000001292 -0.000000032 8 7 0.000001089 -0.000010793 -0.000004412 9 7 -0.015867710 0.009273756 -0.014472317 10 6 0.000000422 -0.000000005 0.000001302 11 6 -0.000003410 0.000009668 0.000004274 12 6 0.000000879 0.000003393 -0.000001317 13 6 0.000005562 -0.000004001 0.000002422 14 6 -0.000006443 0.000003448 -0.000007538 15 6 -0.000002160 -0.000001748 -0.000000152 16 6 0.000009459 0.000000141 0.000001272 17 6 -0.000012333 0.000011089 0.000004660 18 6 0.000021242 -0.000008232 0.000002608 19 6 0.015522403 -0.009072274 0.014159250 20 6 -0.000044187 0.000025356 -0.000040565 21 6 0.000030351 -0.000035648 0.000072651 22 6 -0.000235952 0.000097733 0.000091289 23 6 0.000446551 -0.000261450 0.000410357 24 6 0.000043373 0.000017176 -0.000268680 25 6 0.000075392 -0.000024218 0.000025490 26 6 0.000010858 0.000001188 0.000000199 27 6 -0.000000211 -0.000002502 -0.000000106 28 6 0.000003539 -0.000000260 -0.000001550 29 6 -0.000000156 0.000000432 0.000000345 30 6 0.000000194 -0.000000852 -0.000000496 31 6 0.000001103 -0.000000498 -0.000000914 32 1 -0.000000722 0.000000613 0.000000609 33 1 -0.000000588 0.000000916 0.000000533 34 1 0.000000519 -0.000000822 -0.000007779 35 1 0.000003754 0.000004831 -0.000001966 36 1 -0.000001525 0.000002387 0.000001765 37 1 0.000004438 -0.000005987 0.000006048 38 1 0.000004035 -0.000000760 -0.000010452 39 1 -0.000008641 0.000003328 0.000006608 40 1 0.000006516 -0.000003833 0.000003304 41 1 0.000000913 0.000000849 -0.000000180 42 1 0.000000318 -0.000000135 0.000000107 43 1 0.000000308 -0.000000164 -0.000000120 44 1 -0.000008491 -0.000009720 0.000000964 45 1 0.000010718 0.000006207 0.000004039 46 1 0.000003089 0.000002650 -0.000003911 47 1 0.000003026 -0.000003622 0.000002566 48 1 -0.000004601 0.000000387 0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867710 RMS 0.002727911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023392973 RMS 0.001451259 Search for a local minimum. Step number 263 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311986 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00001 0.00000 0.00002 0.00002 3.31652 R2 3.26917 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58097 0.00000 0.00000 0.00000 0.00000 2.58097 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55921 0.00000 0.00000 0.00000 0.00000 2.55921 R9 2.73527 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57880 0.00000 0.00000 0.00000 0.00000 2.57880 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.46455 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94977 0.00000 0.00000 0.00000 0.00000 2.94977 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R21 2.97289 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59524 0.00001 0.00000 0.00002 0.00002 2.59526 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78244 -0.00003 0.00000 -0.00007 -0.00007 2.78237 R32 2.70782 -0.00051 0.00000 -0.00109 -0.00109 2.70674 R33 2.65624 0.00007 0.00000 0.00015 0.00015 2.65638 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62263 -0.00007 0.00000 -0.00015 -0.00015 2.62248 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65383 0.00020 0.00000 0.00043 0.00043 2.65426 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62451 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64183 0.00000 0.00000 0.00000 0.00000 2.64183 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86814 0.00000 0.00000 0.00001 0.00001 1.86815 A3 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A5 2.26488 0.00000 0.00000 0.00000 0.00000 2.26488 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96727 -0.00001 0.00000 -0.00001 -0.00001 1.96725 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01420 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14790 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95481 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90924 0.00000 0.00000 0.00000 0.00000 1.90924 A17 1.85684 -0.00000 0.00000 -0.00000 -0.00000 1.85684 A18 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92411 A19 1.91592 0.00000 0.00000 0.00000 0.00000 1.91592 A20 1.90116 0.00000 0.00000 0.00000 0.00000 1.90116 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92502 0.00000 0.00000 0.00000 0.00000 1.92502 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A25 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A26 1.92867 -0.00000 0.00000 -0.00001 -0.00001 1.92866 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92623 0.00000 0.00000 0.00001 0.00001 1.92624 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91502 -0.00000 0.00000 -0.00001 -0.00001 1.91501 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A34 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89432 0.00000 0.00000 0.00000 0.00000 1.89432 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16306 A42 1.93162 -0.00001 0.00000 -0.00002 -0.00002 1.93160 A43 2.11016 0.00000 0.00000 0.00001 0.00001 2.11017 A44 2.24110 0.00000 0.00000 0.00001 0.00001 2.24111 A45 1.98849 0.00001 0.00000 0.00002 0.00002 1.98851 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21068 -0.00001 0.00000 -0.00001 -0.00001 2.21067 A48 2.11824 -0.00002 0.00000 -0.00004 -0.00004 2.11819 A49 2.09344 -0.00002 0.00000 -0.00005 -0.00005 2.09339 A50 2.07151 0.00004 0.00000 0.00009 0.00009 2.07160 A51 2.11032 0.00001 0.00000 0.00003 0.00003 2.11035 A52 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A53 2.07639 -0.00002 0.00000 -0.00003 -0.00003 2.07635 A54 2.09355 -0.00004 0.00000 -0.00009 -0.00009 2.09346 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09969 -0.00000 0.00000 -0.00001 -0.00001 2.09969 A59 2.08733 0.00001 0.00000 0.00002 0.00002 2.08736 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09477 A61 2.08864 0.00002 0.00000 0.00004 0.00004 2.08868 A62 2.09969 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10874 0.00001 0.00000 0.00003 0.00003 2.10877 A64 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A65 2.09378 -0.00001 0.00000 -0.00003 -0.00003 2.09375 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13487 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A70 2.09005 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07176 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07923 -0.00000 0.00000 -0.00000 -0.00000 2.07922 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13964 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14453 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D2 3.13270 -0.00000 0.00000 -0.00000 -0.00000 3.13269 D3 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D4 -3.10975 -0.00000 0.00000 -0.00000 -0.00000 -3.10975 D5 1.16517 0.00000 0.00000 0.00000 0.00000 1.16517 D6 -0.95038 0.00000 0.00000 0.00000 0.00000 -0.95037 D7 -3.04907 0.00000 0.00000 0.00001 0.00001 -3.04907 D8 0.01100 0.00000 0.00000 0.00000 0.00000 0.01100 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01337 0.00000 0.00000 0.00000 0.00000 -0.01337 D11 3.12863 0.00000 0.00000 0.00000 0.00000 3.12863 D12 -3.05258 0.00000 0.00000 0.00000 0.00000 -3.05258 D13 0.08943 0.00000 0.00000 0.00000 0.00000 0.08943 D14 -1.58698 0.00001 0.00000 0.00002 0.00002 -1.58696 D15 2.55751 0.00001 0.00000 0.00002 0.00002 2.55753 D16 0.50648 0.00001 0.00000 0.00002 0.00002 0.50650 D17 1.44268 0.00001 0.00000 0.00002 0.00002 1.44270 D18 -0.69601 0.00001 0.00000 0.00002 0.00002 -0.69600 D19 -2.74704 0.00001 0.00000 0.00002 0.00002 -2.74703 D20 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D21 3.12869 -0.00000 0.00000 -0.00000 -0.00000 3.12869 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13620 0.00000 0.00000 0.00000 0.00000 -3.13620 D24 0.00917 -0.00000 0.00000 -0.00000 -0.00000 0.00917 D25 -3.13286 -0.00000 0.00000 -0.00000 -0.00000 -3.13286 D26 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D27 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13980 D28 0.01296 0.00000 0.00000 0.00000 0.00000 0.01296 D29 -3.13906 -0.00000 0.00000 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-1.04643 D48 -0.03469 0.00000 0.00000 0.00000 0.00000 -0.03468 D49 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D50 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 D51 -1.06392 0.00000 0.00000 0.00000 0.00000 -1.06392 D52 -2.13105 0.00000 0.00000 0.00000 0.00000 -2.13105 D53 1.04662 -0.00000 0.00000 -0.00000 -0.00000 1.04662 D54 0.99799 -0.00000 0.00000 -0.00000 -0.00000 0.99798 D55 3.09692 -0.00000 0.00000 -0.00000 -0.00000 3.09692 D56 -1.08938 -0.00000 0.00000 -0.00000 -0.00000 -1.08938 D57 -1.13613 -0.00001 0.00000 -0.00001 -0.00001 -1.13614 D58 0.96280 -0.00000 0.00000 -0.00001 -0.00001 0.96279 D59 3.05969 -0.00001 0.00000 -0.00001 -0.00001 3.05968 D60 3.07466 -0.00000 0.00000 -0.00001 -0.00001 3.07465 D61 -1.10959 -0.00000 0.00000 -0.00001 -0.00001 -1.10960 D62 0.98729 -0.00000 0.00000 -0.00001 -0.00001 0.98729 D63 2.35494 0.00000 0.00000 0.00001 0.00001 2.35495 D64 -0.79602 0.00000 0.00000 0.00000 0.00000 -0.79602 D65 -1.78711 0.00000 0.00000 0.00001 0.00001 -1.78710 D66 1.34511 0.00000 0.00000 0.00000 0.00000 1.34512 D67 0.29366 0.00000 0.00000 0.00001 0.00001 0.29367 D68 -2.85730 0.00000 0.00000 0.00000 0.00000 -2.85730 D69 -0.01298 0.00000 0.00000 0.00000 0.00000 -0.01298 D70 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D71 3.10195 0.00000 0.00000 0.00000 0.00000 3.10195 D72 -0.02832 0.00000 0.00000 0.00000 0.00000 -0.02832 D73 2.87888 0.00001 0.00000 0.00003 0.00003 2.87891 D74 -0.26328 0.00001 0.00000 0.00003 0.00003 -0.26325 D75 -0.27458 0.00001 0.00000 0.00003 0.00003 -0.27455 D76 2.86644 0.00001 0.00000 0.00003 0.00003 2.86647 D77 3.12889 0.00000 0.00000 0.00000 0.00000 3.12889 D78 -0.03391 0.00000 0.00000 0.00000 0.00000 -0.03391 D79 -0.01214 0.00000 0.00000 0.00000 0.00000 -0.01214 D80 3.10824 0.00000 0.00000 0.00000 0.00000 3.10824 D81 -3.13209 -0.00000 0.00000 -0.00000 -0.00000 -3.13209 D82 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D83 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D84 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D85 0.00650 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D86 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D87 -3.11413 -0.00000 0.00000 -0.00000 -0.00000 -3.11413 D88 0.01742 -0.00000 0.00000 -0.00000 -0.00000 0.01742 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D91 0.00959 0.00000 0.00000 0.00000 0.00000 0.00959 D92 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D93 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D94 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D95 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D99 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D100 0.00428 -0.00000 0.00000 -0.00000 -0.00000 0.00428 D101 -3.10845 -0.00000 0.00000 -0.00000 -0.00000 -3.10845 D102 0.02078 -0.00000 0.00000 -0.00000 -0.00000 0.02078 D103 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02594 0.00000 0.00000 0.00000 0.00000 -0.02594 D106 3.10590 0.00000 0.00000 0.00000 0.00000 3.10590 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D109 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D110 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D111 0.01289 0.00000 0.00000 0.00000 0.00000 0.01289 D112 -3.12683 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D113 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D116 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13355 0.00000 0.00000 0.00000 0.00000 3.13355 D122 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032666 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.633030D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012261 7.923346 6.659798 2 9 0 -2.049371 10.793061 2.835888 3 9 0 2.376190 9.526514 -0.064791 4 8 0 1.081049 8.396443 4.428441 5 7 0 1.117299 11.147885 5.105708 6 7 0 2.114680 10.853553 5.983551 7 7 0 2.782870 12.458234 4.518072 8 7 0 -0.511863 7.354846 6.482546 9 7 0 3.779335 4.327872 12.021367 10 6 0 3.082833 11.667523 5.589075 11 6 0 1.542264 12.097427 4.238622 12 6 0 -0.119458 10.396071 5.122395 13 6 0 -0.069197 9.166173 4.162505 14 6 0 -1.364746 8.292933 4.346686 15 6 0 -1.340381 7.064293 3.417538 16 6 0 -1.495683 7.844289 5.780102 17 6 0 -2.217903 7.247553 8.040034 18 6 0 -0.891156 7.016399 7.770959 19 6 0 3.001151 4.782693 11.311587 20 6 0 0.107717 6.452110 8.693837 21 6 0 -0.130665 6.384116 10.077505 22 6 0 0.811210 5.836676 10.937188 23 6 0 2.026495 5.347965 10.427210 24 6 0 2.279213 5.420913 9.047483 25 6 0 1.328680 5.967177 8.194883 26 6 0 0.044907 9.656944 2.719747 27 6 0 1.171996 9.350766 1.951422 28 6 0 1.279445 9.837166 0.654190 29 6 0 0.299560 10.632896 0.072965 30 6 0 -0.829765 10.946767 0.828607 31 6 0 -0.934065 10.457177 2.122681 32 1 0 4.037657 11.697391 6.095296 33 1 0 0.921434 12.481207 3.441540 34 1 0 0.968899 8.013071 5.318069 35 1 0 -2.228644 8.914331 4.098736 36 1 0 -2.764230 7.040265 8.948059 37 1 0 -1.052276 6.780009 10.491117 38 1 0 0.619866 5.791466 12.003764 39 1 0 3.217922 5.047339 8.653102 40 1 0 1.522214 6.017690 7.129989 41 1 0 1.961750 8.745289 2.374763 42 1 0 0.425493 10.993556 -0.941113 43 1 0 -1.628719 11.563016 0.432491 44 1 0 -0.946776 11.053522 4.850627 45 1 0 -0.259610 10.057165 6.149101 46 1 0 -0.443603 6.472904 3.611975 47 1 0 -2.221679 6.439026 3.583695 48 1 0 -1.329446 7.377984 2.370947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876957 0.000000 3 F 8.765024 5.440925 0.000000 4 O 4.685932 4.252003 4.810778 0.000000 5 N 5.464990 3.912261 5.563067 2.833803 0.000000 6 N 5.943816 5.220227 6.197730 3.086122 1.360885 7 N 7.663924 5.380808 5.455548 4.404812 2.199194 8 N 2.570331 5.242458 7.478276 2.800293 4.351666 9 N 9.370146 12.654861 13.231398 9.026990 10.071015 10 C 7.232943 5.889333 6.086827 4.006765 2.089734 11 C 6.635415 4.070488 5.081770 3.734438 1.354276 12 C 4.104422 3.018324 5.821623 2.433372 1.447437 13 C 4.054962 2.885787 4.896916 1.409351 2.494913 14 C 2.863807 3.000310 5.914173 2.449349 3.858421 15 C 3.747720 3.839883 5.657035 2.942766 5.056267 16 C 1.755028 4.203596 7.209996 2.961656 4.265704 17 C 1.729957 6.299378 9.591013 5.024603 5.911551 18 C 2.560531 6.321358 8.852977 4.119046 5.310991 19 C 8.225811 11.552912 12.341652 8.007726 9.087216 20 C 4.004511 7.603450 9.555705 4.787631 5.995351 21 C 4.727954 8.692598 10.909865 6.117977 6.997834 22 C 6.104850 9.918656 11.709296 6.999215 7.893592 23 C 6.798165 10.192641 11.298877 6.795021 7.923641 24 C 6.321623 9.283347 9.994944 5.623605 7.048819 25 C 5.002685 7.963618 9.054742 4.488735 6.035513 26 C 5.279739 2.385424 3.633943 2.362645 3.010937 27 C 6.458663 3.638640 2.355013 2.656054 3.630723 28 C 7.625534 4.093233 1.347697 4.044752 4.643306 29 C 7.854692 3.629996 2.357000 4.958086 5.124687 30 C 6.921499 2.353771 3.618485 4.807720 4.703733 31 C 5.596841 1.365793 4.075409 3.691049 3.685597 32 H 8.016447 6.963725 6.739425 4.734574 3.132049 33 H 6.826802 3.470206 4.810497 4.205323 2.141393 34 H 4.202133 4.795782 5.765948 0.975187 3.145502 35 H 2.855722 2.270804 6.238126 3.366152 4.147058 36 H 2.465257 7.207852 10.669433 6.087063 6.833921 37 H 4.452838 8.700650 11.433497 6.627215 7.265537 38 H 6.804060 10.779180 12.754813 8.023971 8.747676 39 H 7.145618 9.726134 9.837336 5.799180 7.362967 40 H 4.941060 7.348448 8.050216 3.626493 5.529970 41 H 6.616487 4.527151 2.594898 2.261619 3.734117 42 H 8.889218 4.520054 2.593332 6.000572 6.088223 43 H 7.344436 2.558534 4.520390 5.773876 5.436167 44 H 4.163812 2.311435 6.126597 3.369033 2.081916 45 H 3.520097 3.836948 6.770634 2.741538 2.043091 46 H 4.241581 4.673816 5.549267 2.586732 5.150059 47 H 3.505801 4.421145 6.632076 3.931042 5.969812 48 H 4.639346 3.520968 4.927549 3.328818 5.260954 6 7 8 9 10 6 N 0.000000 7 N 2.273567 0.000000 8 N 4.403258 6.384277 0.000000 9 N 9.044933 11.108337 7.632528 0.000000 10 C 1.324944 1.364642 5.685007 9.784169 0.000000 11 C 2.218031 1.321885 5.634421 11.222370 2.093298 12 C 2.437674 3.611265 3.354555 9.980954 3.476931 13 C 3.306476 4.370170 2.976483 9.999103 4.269326 14 C 4.619796 5.880631 2.483811 10.054054 5.719470 15 C 5.734140 6.878007 3.188281 10.379082 6.743153 16 C 4.704443 6.417727 1.304180 8.896313 5.967949 17 C 6.000303 8.035119 2.312542 7.768038 7.324011 18 C 5.191688 7.327571 1.385069 6.863500 6.495087 19 C 8.125832 10.252483 6.502067 1.147266 8.952915 20 C 5.544931 7.788901 2.467513 5.391254 6.759541 21 C 6.463583 8.734466 3.743175 4.826472 7.641136 22 C 7.169841 9.430669 4.888681 3.501671 8.231729 23 C 7.075690 9.276095 5.102078 2.579607 8.028712 24 C 6.239258 8.384100 4.255480 3.505579 7.185160 25 C 5.420743 7.600488 2.871467 4.830632 6.508550 26 C 4.045770 4.310179 4.446157 11.351877 4.637291 27 C 4.405121 4.340388 5.229738 11.551254 4.717115 28 C 5.489331 4.905086 6.583345 12.876897 5.563767 29 C 6.186952 5.409035 7.244774 13.950859 6.264545 30 C 5.937331 5.380318 6.705966 13.796066 6.204028 31 C 4.935411 4.853631 5.367601 12.560594 5.442086 32 H 2.102948 2.154300 6.301254 9.460172 1.081130 33 H 3.245753 2.150440 6.130386 12.176120 3.153670 34 H 3.134330 4.867234 1.995476 8.149444 4.230506 35 H 5.116403 6.152265 3.325941 10.949863 6.165465 36 H 6.865366 8.930257 3.354232 7.721434 8.178168 37 H 6.851389 9.089986 4.085477 5.630196 8.063308 38 H 8.006382 10.254753 5.848830 3.482049 9.041155 39 H 6.485042 8.497594 4.893588 3.489703 7.296119 40 H 5.005088 7.063424 2.518857 5.645853 6.060574 41 H 4.182286 4.365086 4.992592 10.764486 4.486433 42 H 7.129091 6.124150 8.320430 14.956787 7.082305 43 H 6.732804 6.079104 7.453806 14.693413 6.985700 44 H 3.270477 3.999258 4.066020 10.908254 4.142469 45 H 2.509760 4.205006 2.734473 9.144472 3.752173 46 H 5.599935 6.859688 3.003774 9.651541 6.582457 47 H 6.637121 7.883492 3.487913 10.567093 7.713402 48 H 6.082146 6.879697 4.192162 11.337258 6.944400 11 12 13 14 15 11 C 0.000000 12 C 2.537122 0.000000 13 C 3.345870 1.560950 0.000000 14 C 4.789212 2.564304 1.573187 0.000000 15 C 5.858008 3.936742 2.566862 1.540606 0.000000 16 C 5.449262 2.972905 2.529596 1.507683 2.492833 17 C 7.218785 4.777996 4.830452 3.932113 4.708619 18 C 6.649494 4.362635 4.279963 3.685034 4.376799 19 C 10.279130 8.919322 8.930359 8.938271 9.293578 20 C 7.333244 5.325564 5.284923 4.945149 5.505550 21 C 8.338655 6.375659 6.536884 6.165130 6.803030 22 C 9.197947 7.447553 7.599803 7.362248 7.917166 23 C 9.169969 7.630829 7.630017 7.559505 7.963487 24 C 8.260998 6.775850 6.588248 6.604879 6.891911 25 C 7.299149 5.581432 5.333639 5.241403 5.581269 26 C 3.241144 2.519136 1.528211 2.548446 3.021221 27 C 3.593400 3.579886 2.542345 3.645731 3.699931 28 C 4.245704 4.715312 3.818028 4.796971 4.710458 29 C 4.587141 5.072318 4.360229 5.148789 5.158537 30 C 4.310306 4.386846 3.855367 4.439135 4.694348 31 C 3.646893 3.108956 2.564288 3.132992 3.654233 32 H 3.135962 4.463360 5.197019 6.620720 7.586783 33 H 1.080766 2.873416 3.534203 4.856701 5.870208 34 H 4.263322 2.627071 1.934584 2.543188 3.137669 35 H 4.936741 2.773463 2.175017 1.092673 2.162333 36 H 8.142455 5.735151 5.889331 4.969946 5.710918 37 H 8.608151 6.539818 6.834585 6.335662 7.085149 38 H 10.045565 8.312774 8.564391 8.296195 8.898647 39 H 8.485235 7.225852 6.923540 7.076719 7.228925 40 H 6.732281 5.088786 4.609934 4.610645 4.803344 41 H 3.858337 3.821779 2.738231 3.893415 3.849311 42 H 5.412519 6.117197 5.443433 6.201543 6.128235 43 H 4.982706 5.063085 4.699997 5.107254 5.406677 44 H 2.767599 1.091125 2.192201 2.837166 4.257067 45 H 3.325560 1.090241 2.185564 2.753641 4.193660 46 H 5.997633 4.216358 2.774339 2.168135 1.091676 47 H 6.827422 4.737630 3.522149 2.180243 1.093277 48 H 5.831643 4.259506 2.827636 2.177596 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446424 0.000000 18 C 2.239279 1.373350 0.000000 19 C 7.758364 6.634540 5.716252 0.000000 20 C 3.605400 2.543363 1.472369 4.243999 0.000000 21 C 4.739521 3.041936 2.509638 3.727705 1.405698 22 C 5.995649 4.422624 3.783491 2.459044 2.430285 23 C 6.342948 5.227041 4.283926 1.432344 2.811659 24 C 5.549628 4.957381 3.771781 2.460627 2.429780 25 C 4.163141 3.773804 2.491636 3.730148 1.405300 26 C 3.876198 6.263460 5.776109 10.311034 6.779725 27 C 4.903546 7.279156 6.600975 10.574771 7.415865 28 C 6.160184 8.572528 7.957175 11.920238 8.801561 29 C 6.600806 9.015118 8.588129 12.954925 9.583069 30 C 5.880996 8.222882 7.977958 12.750082 9.107286 31 C 4.529827 6.853101 6.613913 11.494420 7.765692 32 H 6.750081 7.919287 7.000909 8.723364 7.050520 33 H 5.728204 7.641512 7.203712 11.204016 8.037336 34 H 2.513190 4.260377 3.235711 7.105466 3.817597 35 H 2.123491 4.279263 4.344680 9.820713 5.712799 36 H 3.505941 1.079792 2.212361 6.627407 2.942556 37 H 4.850048 2.754104 2.735159 4.592680 2.164097 38 H 6.886479 5.087659 4.658356 2.677172 3.413848 39 H 6.188306 5.896184 4.641109 2.680405 3.412978 40 H 3.777084 4.040943 2.689353 4.604154 2.152939 41 H 4.935785 7.197778 6.344058 9.831040 6.973293 42 H 7.667042 10.083704 9.667034 13.976319 10.656359 43 H 6.514873 8.766132 8.664227 13.629498 9.868455 44 H 3.385912 5.125767 4.982951 9.831248 6.087300 45 H 2.561417 3.912091 3.503645 8.068697 4.427983 46 H 2.772786 4.832797 4.218156 8.602742 5.111723 47 H 2.706666 4.529093 4.431347 9.473210 5.616032 48 H 3.444911 5.739766 5.429823 10.267651 6.549933 21 22 23 24 25 21 C 0.000000 22 C 1.387759 0.000000 23 C 2.418520 1.405643 0.000000 24 C 2.792171 2.428760 1.404576 0.000000 25 C 2.418221 2.793751 2.419432 1.388828 0.000000 26 C 8.054740 9.094395 9.049806 7.935763 6.726037 27 C 8.748209 9.655205 9.412309 8.186804 7.103099 28 C 10.134636 11.043696 10.780674 9.536782 8.475924 29 C 10.877870 11.886835 11.752582 10.565310 9.423034 30 C 10.336762 11.445053 11.473360 10.380305 9.149712 31 C 8.972988 10.103988 10.189905 9.145601 7.883639 32 H 7.839885 8.258442 7.945154 7.155538 6.676989 33 H 9.072897 10.017319 10.045092 9.116902 8.074199 34 H 5.149249 6.027940 5.858721 4.727022 3.548406 35 H 6.822697 8.091792 8.418715 7.550818 6.174034 36 H 2.939702 4.264861 5.291769 5.297972 4.297756 37 H 1.084976 2.135752 3.396125 3.876860 3.406221 38 H 2.150582 1.084546 2.158894 3.410328 3.878256 39 H 3.876717 3.410625 2.158085 1.084559 2.150651 40 H 3.399137 3.877249 3.402131 2.146153 1.083515 41 H 8.323796 9.115860 8.740017 7.461733 6.480160 42 H 11.956847 12.955162 12.793540 11.587178 10.466454 43 H 11.049501 12.210360 12.324035 11.278983 10.015705 44 H 7.056178 8.206840 8.514223 7.729612 6.498666 45 H 5.379616 6.471859 6.760551 6.028356 4.841063 46 H 6.473708 7.459095 7.335823 6.169697 4.939615 47 H 6.822385 7.977162 8.128413 7.151753 5.838729 48 H 7.862308 8.963176 8.960284 7.837645 6.555474 26 27 28 29 30 26 C 0.000000 27 C 1.397998 0.000000 28 C 2.413108 1.389584 0.000000 29 C 2.832452 2.435899 1.389670 0.000000 30 C 2.450531 2.795529 2.389645 1.394592 0.000000 31 C 1.398301 2.385156 2.727729 2.398758 1.387517 32 H 5.612470 5.557909 6.377602 7.167635 7.210634 33 H 3.043968 3.476045 3.858554 3.892336 3.499803 34 H 3.210508 3.628358 5.017522 5.901069 5.656592 35 H 2.760818 4.045464 5.002320 5.054910 4.096511 36 H 7.316429 8.353754 9.641692 10.052915 9.215661 37 H 8.359113 9.191439 10.561641 11.189731 10.524993 38 H 10.073007 10.678157 12.067127 12.879674 12.392041 39 H 8.156053 8.223005 9.522748 10.645846 10.602346 40 H 5.905662 6.168436 7.522188 8.520363 8.338766 41 H 2.150446 1.081449 2.148978 3.409429 3.876811 42 H 3.915772 3.409221 2.147431 1.083646 2.170201 43 H 3.415504 3.878815 3.388971 2.170862 1.083973 44 H 2.733956 3.974162 4.903638 4.955435 4.025137 45 H 3.466032 4.490991 5.710616 6.128912 5.424401 46 H 3.342578 3.694547 4.799547 5.512024 5.283153 47 H 4.029742 4.760207 5.690978 6.022493 5.463302 48 H 2.684058 3.213266 3.975066 4.304513 3.919784 31 32 33 34 35 31 C 0.000000 32 H 6.483659 0.000000 33 H 3.046139 4.167449 0.000000 34 H 4.450330 4.857528 4.846427 0.000000 35 H 2.821543 7.141303 4.803904 3.538831 0.000000 36 H 7.849241 8.723116 8.573781 5.297115 5.226367 37 H 9.141459 8.331345 9.278778 5.689114 6.841177 38 H 11.037181 9.026142 10.869924 7.053784 8.964137 39 H 9.442021 7.171997 9.364648 4.997611 8.084613 40 H 7.128499 6.297384 7.466099 2.751501 5.625652 41 H 3.373404 5.183306 4.022108 3.191386 4.534320 42 H 3.394544 7.940666 4.654752 6.953844 6.063637 43 H 2.135922 8.012068 4.049781 6.574086 4.562542 44 H 2.792397 5.177677 2.741170 3.623901 2.604739 45 H 4.102068 4.599972 3.821221 2.525504 3.063847 46 H 4.281703 7.317366 6.163771 2.697783 3.063311 47 H 4.465205 8.552067 6.812292 3.957962 2.528330 48 H 3.114385 7.831593 5.679394 3.790943 2.480761 36 37 38 39 40 36 H 0.000000 37 H 2.319385 0.000000 38 H 4.727466 2.461986 0.000000 39 H 6.312282 4.961354 4.304713 0.000000 40 H 4.767037 4.301896 4.961763 2.477273 0.000000 41 H 8.273465 8.878169 10.160875 7.393940 5.499560 42 H 11.117489 12.273291 13.952396 11.627731 9.544879 43 H 9.708736 11.152820 13.124834 11.555190 9.248540 44 H 6.016505 7.077371 9.017259 8.238796 6.054008 45 H 4.817569 5.497379 7.297036 6.592542 4.522653 46 H 5.846452 6.912842 8.486309 6.391554 4.055623 47 H 5.425150 7.014004 8.910178 7.564717 5.174018 48 H 6.740257 8.146874 9.955301 8.097897 5.712342 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960189 2.535914 0.000000 44 H 4.462888 5.952392 4.499395 0.000000 45 H 4.571771 7.184520 6.068087 1.775095 0.000000 46 H 3.532726 6.474738 6.117422 4.771740 4.395200 47 H 4.927621 6.944433 6.044581 4.952179 4.849944 48 H 3.563918 5.207870 4.621869 4.450262 4.753631 46 47 48 46 H 0.000000 47 H 1.778624 0.000000 48 H 1.773143 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320774 0.0727503 0.0650929 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8315049171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7728588031 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000549 0.000233 -0.000355 Rot= 1.000000 -0.000001 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120220 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001906 0.000006192 -0.000021857 2 9 0.000001912 0.000001404 -0.000003263 3 9 0.000005322 -0.000000657 -0.000003342 4 8 0.000000298 0.000005729 0.000003379 5 7 0.000000799 0.000006430 -0.000007551 6 7 0.000002824 -0.000003434 -0.000009429 7 7 0.000004768 0.000002896 0.000000311 8 7 -0.000006918 0.000000147 0.000000981 9 7 0.027137494 -0.015856924 0.024748907 10 6 -0.000002147 0.000000716 -0.000001072 11 6 -0.000006777 0.000003750 0.000008652 12 6 -0.000005407 -0.000000863 0.000000680 13 6 0.000000898 -0.000012955 0.000004715 14 6 -0.000005419 -0.000000517 -0.000004539 15 6 -0.000000479 0.000003922 -0.000002867 16 6 -0.000022043 0.000009136 -0.000000294 17 6 0.000026300 -0.000000823 -0.000002849 18 6 -0.000037298 0.000006321 -0.000007250 19 6 -0.026547881 0.015514796 -0.024211723 20 6 0.000076314 -0.000039078 0.000069992 21 6 -0.000062046 0.000038491 -0.000128096 22 6 0.000403365 -0.000164434 -0.000155686 23 6 -0.000764120 0.000446564 -0.000701316 24 6 -0.000074430 -0.000029466 0.000460042 25 6 -0.000117829 0.000067220 -0.000039900 26 6 0.000013857 0.000001644 0.000003262 27 6 -0.000001625 -0.000000489 -0.000001444 28 6 -0.000004681 0.000001746 0.000003335 29 6 0.000001512 -0.000000148 -0.000000326 30 6 -0.000000733 -0.000000449 -0.000000109 31 6 -0.000001398 -0.000000245 0.000000921 32 1 -0.000000397 0.000000676 0.000000557 33 1 -0.000000711 0.000000264 0.000000762 34 1 -0.000007716 -0.000010424 0.000007367 35 1 0.000004359 0.000003328 -0.000002236 36 1 0.000002796 0.000001235 -0.000002251 37 1 -0.000010718 0.000004118 -0.000010680 38 1 -0.000008429 0.000000501 0.000017763 39 1 0.000015241 -0.000004149 -0.000010530 40 1 -0.000011413 0.000004323 -0.000005406 41 1 0.000000030 0.000000474 0.000001367 42 1 0.000000360 -0.000000047 -0.000000286 43 1 0.000000114 -0.000000099 -0.000000291 44 1 -0.000007694 -0.000009262 0.000001436 45 1 0.000009523 0.000003453 0.000001746 46 1 0.000003036 0.000002387 -0.000002905 47 1 0.000003393 -0.000002115 0.000004337 48 1 -0.000004300 -0.000001282 -0.000003012 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137494 RMS 0.004665080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040004999 RMS 0.002481836 Search for a local minimum. Step number 264 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312007 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 -0.00002 0.00000 -0.00002 -0.00002 3.31650 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26917 R3 2.58097 -0.00000 0.00000 -0.00000 -0.00000 2.58097 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55921 -0.00000 0.00000 -0.00000 -0.00000 2.55921 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73527 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46455 R14 2.61740 0.00000 0.00000 0.00000 0.00000 2.61741 R15 2.16802 0.04000 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94977 -0.00000 0.00000 -0.00000 -0.00000 2.94977 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06026 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97289 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59526 -0.00001 0.00000 -0.00002 -0.00002 2.59524 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78237 0.00005 0.00000 0.00007 0.00007 2.78244 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65638 -0.00012 0.00000 -0.00014 -0.00014 2.65624 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62248 0.00012 0.00000 0.00015 0.00015 2.62263 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65426 -0.00034 0.00000 -0.00043 -0.00043 2.65383 R40 2.62451 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.64183 -0.00000 0.00000 -0.00000 -0.00000 2.64183 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86815 -0.00001 0.00000 -0.00001 -0.00001 1.86814 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91204 A4 2.10185 0.00000 0.00000 0.00001 0.00001 2.10186 A5 2.26488 -0.00000 0.00000 -0.00000 -0.00000 2.26488 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96725 0.00001 0.00000 0.00002 0.00002 1.96727 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14790 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90924 -0.00000 0.00000 -0.00000 -0.00000 1.90924 A17 1.85684 0.00000 0.00000 0.00000 0.00000 1.85684 A18 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A19 1.91592 -0.00000 0.00000 -0.00000 -0.00000 1.91592 A20 1.90116 0.00000 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0.00001 2.09615 A58 2.09969 0.00001 0.00000 0.00001 0.00001 2.09969 A59 2.08736 -0.00002 0.00000 -0.00002 -0.00002 2.08733 A60 2.09477 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08868 -0.00003 0.00000 -0.00004 -0.00004 2.08864 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10877 -0.00002 0.00000 -0.00003 -0.00003 2.10874 A64 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A65 2.09375 0.00002 0.00000 0.00003 0.00003 2.09378 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09294 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 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0.00000 -0.00000 -0.00000 0.00895 D84 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D85 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D86 3.13804 0.00000 0.00000 0.00000 0.00000 3.13805 D87 -3.11413 0.00000 0.00000 0.00000 0.00000 -3.11413 D88 0.01742 0.00000 0.00000 0.00000 0.00000 0.01742 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00249 D91 0.00959 -0.00000 0.00000 -0.00000 -0.00000 0.00959 D92 -3.12913 -0.00000 0.00000 -0.00000 -0.00000 -3.12913 D93 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D94 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00080 D95 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D96 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13535 D99 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D100 0.00428 0.00000 0.00000 0.00000 0.00000 0.00428 D101 -3.10845 -0.00000 0.00000 -0.00000 -0.00000 -3.10845 D102 0.02078 -0.00000 0.00000 -0.00000 -0.00000 0.02077 D103 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02594 0.00000 0.00000 0.00000 0.00000 -0.02594 D106 3.10590 0.00000 0.00000 0.00000 0.00000 3.10590 D107 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D108 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D109 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D110 0.00232 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D111 0.01289 -0.00000 0.00000 -0.00000 -0.00000 0.01289 D112 -3.12683 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D116 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13355 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D122 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032643 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.381738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012809 7.923799 6.659187 2 9 0 -2.049436 10.793456 2.835301 3 9 0 2.376297 9.526565 -0.064970 4 8 0 1.080676 8.396608 4.428148 5 7 0 1.117058 11.148066 5.105395 6 7 0 2.114365 10.853677 5.983301 7 7 0 2.782745 12.458323 4.517871 8 7 0 -0.512439 7.355145 6.482117 9 7 0 3.796609 4.317228 12.037973 10 6 0 3.082590 11.667592 5.588890 11 6 0 1.542134 12.097584 4.238340 12 6 0 -0.119749 10.396323 5.121994 13 6 0 -0.069492 9.166418 4.162112 14 6 0 -1.365112 8.293270 4.346190 15 6 0 -1.340756 7.064626 3.417047 16 6 0 -1.496186 7.844646 5.779599 17 6 0 -2.218566 7.247956 8.039484 18 6 0 -0.891822 7.016720 7.770512 19 6 0 3.000543 4.782574 11.311776 20 6 0 0.106982 6.452364 8.693478 21 6 0 -0.131429 6.384356 10.077063 22 6 0 0.810476 5.836818 10.936779 23 6 0 2.025583 5.348121 10.426979 24 6 0 2.278346 5.421053 9.047491 25 6 0 1.327910 5.967379 8.194696 26 6 0 0.044770 9.657180 2.719362 27 6 0 1.171905 9.350917 1.951139 28 6 0 1.279507 9.837302 0.653913 29 6 0 0.299734 10.633100 0.072595 30 6 0 -0.829637 10.947058 0.828135 31 6 0 -0.934090 10.457483 2.122201 32 1 0 4.037383 11.697405 6.095175 33 1 0 0.921378 12.481401 3.441219 34 1 0 0.968414 8.013241 5.317772 35 1 0 -2.228949 8.914723 4.098169 36 1 0 -2.764965 7.040706 8.947472 37 1 0 -1.053040 6.780283 10.490655 38 1 0 0.619078 5.791604 12.003358 39 1 0 3.217083 5.047422 8.653197 40 1 0 1.521565 6.017864 7.129821 41 1 0 1.961576 8.745384 2.374554 42 1 0 0.425784 10.993745 -0.941474 43 1 0 -1.628510 11.563363 0.431943 44 1 0 -0.947005 11.053824 4.850161 45 1 0 -0.259998 10.057426 6.148689 46 1 0 -0.444031 6.473181 3.611554 47 1 0 -2.222108 6.439418 3.583142 48 1 0 -1.329723 7.378310 2.370453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877000 0.000000 3 F 8.765022 5.440928 0.000000 4 O 4.685905 4.252016 4.810773 0.000000 5 N 5.464977 3.912258 5.563058 2.833815 0.000000 6 N 5.943813 5.220227 6.197694 3.086130 1.360883 7 N 7.663915 5.380780 5.455532 4.404840 2.199198 8 N 2.570325 5.242481 7.478249 2.800260 4.351652 9 N 9.397173 12.680968 13.252762 9.051358 10.094602 10 C 7.232939 5.889317 6.086787 4.006784 2.089735 11 C 6.635397 4.070460 5.081776 3.734460 1.354275 12 C 4.104404 3.018340 5.821625 2.433372 1.447441 13 C 4.054948 2.885803 4.896918 1.409350 2.494917 14 C 2.863804 3.000336 5.914177 2.449342 3.858422 15 C 3.747720 3.839899 5.657037 2.942760 5.056268 16 C 1.755017 4.203624 7.209990 2.961638 4.265698 17 C 1.729972 6.299420 9.590985 5.024555 5.911524 18 C 2.560550 6.321401 8.852949 4.119010 5.310976 19 C 8.226437 11.553511 12.342020 8.008213 9.087693 20 C 4.004567 7.603517 9.555674 4.787610 5.995349 21 C 4.728013 8.692642 10.909766 6.117892 6.997795 22 C 6.104980 9.918735 11.709163 6.999130 7.893566 23 C 6.798218 10.192695 11.298822 6.795006 7.923638 24 C 6.321713 9.283519 9.995087 5.623760 7.048928 25 C 5.002720 7.963706 9.054778 4.488782 6.035541 26 C 5.279737 2.385427 3.633948 2.362646 3.010929 27 C 6.458654 3.638639 2.355017 2.656050 3.630714 28 C 7.625535 4.093231 1.347701 4.044747 4.643294 29 C 7.854708 3.629993 2.357002 4.958085 5.124674 30 C 6.921525 2.353767 3.618487 4.807722 4.703720 31 C 5.596862 1.365791 4.075413 3.691053 3.685588 32 H 8.016446 6.963711 6.739372 4.734591 3.132049 33 H 6.826777 3.470163 4.810531 4.205346 2.141391 34 H 4.202087 4.795798 5.765951 0.975195 3.145525 35 H 2.855728 2.270836 6.238138 3.366148 4.147058 36 H 2.465264 7.207895 10.669403 6.087012 6.833891 37 H 4.452916 8.700736 11.433443 6.627159 7.265526 38 H 6.804191 10.779274 12.754696 8.023897 8.747660 39 H 7.145710 9.726307 9.837483 5.799338 7.363074 40 H 4.941116 7.348553 8.050252 3.626547 5.530000 41 H 6.616463 4.527152 2.594901 2.261609 3.734110 42 H 8.889237 4.520050 2.593333 6.000570 6.088209 43 H 7.344473 2.558528 4.520392 5.773879 5.436154 44 H 4.163794 2.311452 6.126612 3.369033 2.081918 45 H 3.520076 3.836974 6.770629 2.741530 2.043096 46 H 4.241578 4.673828 5.549255 2.586723 5.150060 47 H 3.505802 4.421168 6.632083 3.931032 5.969811 48 H 4.639351 3.520979 4.927562 3.328823 5.260960 6 7 8 9 10 6 N 0.000000 7 N 2.273567 0.000000 8 N 4.403254 6.384272 0.000000 9 N 9.067203 11.129119 7.659267 0.000000 10 C 1.324944 1.364641 5.685006 9.804507 0.000000 11 C 2.218026 1.321887 5.634407 11.245038 2.093295 12 C 2.437680 3.611271 3.354534 10.006199 3.476937 13 C 3.306478 4.370178 2.976464 10.024498 4.269331 14 C 4.619803 5.880635 2.483811 10.080467 5.719477 15 C 5.734145 6.878012 3.188285 10.404858 6.743159 16 C 4.704449 6.417727 1.304186 8.923206 5.967954 17 C 6.000283 8.035098 2.312520 7.794833 7.323991 18 C 5.191678 7.327562 1.385072 6.890564 6.495078 19 C 8.126269 10.252888 6.502674 1.173725 8.953302 20 C 5.544926 7.788899 2.467552 5.418284 6.759535 21 C 6.463537 8.734421 3.743158 4.852594 7.641086 22 C 7.169794 9.430618 4.888705 3.526865 8.231667 23 C 7.075684 9.276089 5.102121 2.606640 8.028704 24 C 6.239355 8.384214 4.255624 3.530798 7.185261 25 C 5.420764 7.600523 2.871534 4.856774 6.508575 26 C 4.045754 4.310168 4.446142 11.376639 4.637273 27 C 4.405093 4.340380 5.229712 11.574598 4.717090 28 C 5.489296 4.905063 6.583323 12.899762 5.563728 29 C 6.186920 5.408998 7.244762 13.974571 6.264501 30 C 5.937306 5.380277 6.705966 13.820900 6.203990 31 C 4.935396 4.853602 5.367602 12.585896 5.442060 32 H 2.102948 2.154298 6.301256 9.478493 1.081130 33 H 3.245748 2.150442 6.130366 12.199379 3.153667 34 H 3.134359 4.867278 1.995424 8.174368 4.230547 35 H 5.116409 6.152262 3.325944 10.976557 6.165468 36 H 6.865342 8.930231 3.354209 7.747437 8.178144 37 H 6.851367 9.089969 4.085473 5.655080 8.063282 38 H 8.006345 10.254712 5.848853 3.503097 9.041102 39 H 6.485132 8.497707 4.893721 3.510804 7.296213 40 H 5.005098 7.063454 2.518931 5.670798 6.060586 41 H 4.182259 4.365093 4.992553 10.786917 4.486416 42 H 7.129055 6.124108 8.320419 14.980133 7.082255 43 H 6.732781 6.079056 7.453813 14.718639 6.985659 44 H 3.270481 3.999259 4.066000 10.933812 4.142471 45 H 2.509775 4.205017 2.734451 9.170038 3.752187 46 H 5.599940 6.859696 3.003777 9.676554 6.582464 47 H 6.637126 7.883495 3.487920 10.593055 7.713407 48 H 6.082153 6.879704 4.192168 11.362678 6.944407 11 12 13 14 15 11 C 0.000000 12 C 2.537123 0.000000 13 C 3.345876 1.560950 0.000000 14 C 4.789209 2.564300 1.573183 0.000000 15 C 5.858007 3.936738 2.566859 1.540605 0.000000 16 C 5.449252 2.972890 2.529585 1.507682 2.492838 17 C 7.218757 4.777969 4.830428 3.932109 4.708617 18 C 6.649479 4.362621 4.279951 3.685046 4.376813 19 C 10.279583 8.919854 8.930896 8.938866 9.294158 20 C 7.333242 5.325572 5.284933 4.945191 5.505591 21 C 8.338614 6.375635 6.536846 6.165130 6.803017 22 C 9.197913 7.447558 7.599783 7.362283 7.917176 23 C 9.169964 7.630836 7.630026 7.559545 7.963528 24 C 8.261115 6.775964 6.588401 6.605048 6.892107 25 C 7.299182 5.581465 5.333697 5.241483 5.581367 26 C 3.241137 2.519135 1.528212 2.548448 3.021223 27 C 3.593403 3.579883 2.542343 3.645729 3.699929 28 C 4.245699 4.715312 3.818028 4.796973 4.710459 29 C 4.587124 5.072322 4.360233 5.148798 5.158544 30 C 4.310280 4.386853 3.855374 4.439148 4.694357 31 C 3.646870 3.108962 2.564296 3.133006 3.654242 32 H 3.135960 4.463366 5.197022 6.620728 7.586790 33 H 1.080766 2.873412 3.534207 4.856691 5.870203 34 H 4.263354 2.627072 1.934584 2.543174 3.137657 35 H 4.936732 2.773460 2.175017 1.092673 2.162330 36 H 8.142423 5.735121 5.889304 4.969940 5.710914 37 H 8.608139 6.539823 6.834578 6.335690 7.085164 38 H 10.045543 8.312789 8.564382 8.296238 8.898666 39 H 8.485353 7.225966 6.923695 7.076888 7.229127 40 H 6.732317 5.088829 4.610006 4.610746 4.803465 41 H 3.858351 3.821771 2.738223 3.893406 3.849304 42 H 5.412501 6.117202 5.443437 6.201553 6.128242 43 H 4.982673 5.063094 4.700005 5.107271 5.406689 44 H 2.767594 1.091125 2.192200 2.837157 4.257060 45 H 3.325562 1.090240 2.185561 2.753639 4.193656 46 H 5.997636 4.216353 2.774333 2.168134 1.091676 47 H 6.827419 4.737623 3.522143 2.180241 1.093276 48 H 5.831648 4.259508 2.827641 2.177599 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446416 0.000000 18 C 2.239298 1.373341 0.000000 19 C 7.758985 6.635142 5.716858 0.000000 20 C 3.605453 2.543394 1.472404 4.244570 0.000000 21 C 4.739537 3.041985 2.509633 3.728200 1.405621 22 C 5.995713 4.422751 3.783548 2.459359 2.430267 23 C 6.342999 5.227075 4.283958 1.432918 2.811656 24 C 5.549777 4.957406 3.771843 2.460937 2.429763 25 C 4.163214 3.773787 2.491638 3.730636 1.405226 26 C 3.876194 6.263445 5.776102 10.311545 6.779734 27 C 4.903536 7.279126 6.600951 10.575216 7.415849 28 C 6.160179 8.572507 7.957156 11.920666 8.801547 29 C 6.600810 9.015117 8.588127 12.955393 9.583075 30 C 5.881007 8.222897 7.977972 12.750603 9.107314 31 C 4.529837 6.853114 6.613928 11.494964 7.765725 32 H 6.750090 7.919269 7.000902 8.723694 7.050509 33 H 5.728187 7.641481 7.203694 11.204487 8.037335 34 H 2.513158 4.260307 3.235656 7.105972 3.817564 35 H 2.123491 4.279274 4.344702 9.821322 5.712850 36 H 3.505929 1.079790 2.212345 6.627984 2.942573 37 H 4.850082 2.754162 2.735154 4.593105 2.164029 38 H 6.886545 5.087778 4.658402 2.677275 3.413817 39 H 6.188452 5.896209 4.641161 2.680499 3.412948 40 H 3.777175 4.040940 2.689356 4.604570 2.152873 41 H 4.935765 7.197729 6.344015 9.831442 6.973253 42 H 7.667047 10.083705 9.667032 13.976772 10.656363 43 H 6.514890 8.766161 8.664253 13.630040 9.868496 44 H 3.385894 5.125746 4.982941 9.831794 6.087315 45 H 2.561402 3.912060 3.503627 8.069241 4.427990 46 H 2.772791 4.832785 4.218162 8.603294 5.111752 47 H 2.706668 4.529098 4.431367 9.473806 5.616081 48 H 3.444917 5.739768 5.429838 10.268218 6.549973 21 22 23 24 25 21 C 0.000000 22 C 1.387838 0.000000 23 C 2.418456 1.405421 0.000000 24 C 2.791951 2.428356 1.404349 0.000000 25 C 2.418025 2.793529 2.419362 1.388906 0.000000 26 C 8.054700 9.094362 9.049806 7.935922 6.726096 27 C 8.748131 9.655115 9.412280 8.186957 7.103145 28 C 10.134561 11.043604 10.780640 9.536933 8.475970 29 C 10.877826 11.886785 11.752566 10.565467 9.423090 30 C 10.336751 11.445052 11.473369 10.380468 9.149778 31 C 8.972984 10.104001 10.189925 9.145765 7.883709 32 H 7.839829 8.258362 7.945141 7.155625 6.677007 33 H 9.072859 10.017295 10.045088 9.117026 8.074236 34 H 5.149152 6.027852 5.858708 4.727173 3.548448 35 H 6.822721 8.091860 8.418761 7.550976 6.174109 36 H 2.939776 4.265028 5.291799 5.297949 4.297712 37 H 1.084980 2.135847 3.396036 3.876643 3.406048 38 H 2.150634 1.084559 2.158681 3.409931 3.878046 39 H 3.876509 3.410228 2.157868 1.084571 2.150702 40 H 3.398962 3.877029 3.402035 2.146244 1.083518 41 H 8.323687 9.115727 8.739968 7.461877 6.480193 42 H 11.956801 12.955106 12.793519 11.587333 10.466508 43 H 11.049512 12.210387 12.324057 11.279148 10.015778 44 H 7.056174 8.206875 8.514236 7.729720 6.498698 45 H 5.379600 6.471882 6.760562 6.028449 4.841083 46 H 6.473671 7.459066 7.335856 6.169905 4.939717 47 H 6.822388 7.977197 8.128464 7.151942 5.838826 48 H 7.862295 8.963179 8.960321 7.837848 6.555574 26 27 28 29 30 26 C 0.000000 27 C 1.397997 0.000000 28 C 2.413110 1.389584 0.000000 29 C 2.832454 2.435898 1.389669 0.000000 30 C 2.450533 2.795528 2.389644 1.394592 0.000000 31 C 1.398303 2.385155 2.727729 2.398760 1.387517 32 H 5.612449 5.557878 6.377553 7.167582 7.210590 33 H 3.043968 3.476066 3.858574 3.892337 3.499782 34 H 3.210513 3.628361 5.017525 5.901074 5.656600 35 H 2.760824 4.045468 5.002331 5.054928 4.096533 36 H 7.316413 8.353723 9.641671 10.052915 9.215678 37 H 8.359110 9.191402 10.561611 11.189734 10.525028 38 H 10.072988 10.678082 12.067052 12.879641 12.392058 39 H 8.156215 8.223163 9.522904 10.646006 10.602512 40 H 5.905734 6.168488 7.522239 8.520429 8.338846 41 H 2.150444 1.081449 2.148979 3.409429 3.876810 42 H 3.915775 3.409221 2.147431 1.083646 2.170202 43 H 3.415506 3.878814 3.388970 2.170862 1.083973 44 H 2.733960 3.974167 4.903650 4.955452 4.025155 45 H 3.466030 4.490983 5.710612 6.128916 5.424411 46 H 3.342572 3.694535 4.799535 5.512018 5.283152 47 H 4.029745 4.760208 5.690985 6.022507 5.463319 48 H 2.684067 3.213276 3.975076 4.304525 3.919795 31 32 33 34 35 31 C 0.000000 32 H 6.483630 0.000000 33 H 3.046114 4.167447 0.000000 34 H 4.450339 4.857570 4.846454 0.000000 35 H 2.821563 7.141307 4.803887 3.538819 0.000000 36 H 7.849254 8.723094 8.573745 5.297043 5.226375 37 H 9.141496 8.331310 9.278772 5.689040 6.841233 38 H 11.037210 9.026069 10.869912 7.053705 8.964215 39 H 9.442187 7.172074 9.364775 4.997765 8.084774 40 H 7.128584 6.297382 7.466145 2.751550 5.625750 41 H 3.373403 5.183282 4.022140 3.191385 4.534316 42 H 3.394546 7.940605 4.654754 6.953849 6.063657 43 H 2.135922 8.012022 4.049749 6.574094 4.562569 44 H 2.792410 5.177681 2.741158 3.623898 2.604732 45 H 4.102078 4.599987 3.821217 2.525493 3.063849 46 H 4.281705 7.317374 6.163771 2.697771 3.063308 47 H 4.465219 8.552073 6.812283 3.957941 2.528326 48 H 3.114396 7.831600 5.679395 3.790945 2.480760 36 37 38 39 40 36 H 0.000000 37 H 2.319466 0.000000 38 H 4.727625 2.462059 0.000000 39 H 6.312264 4.961150 4.304302 0.000000 40 H 4.767011 4.301753 4.961556 2.477340 0.000000 41 H 8.273413 8.878097 10.160757 7.394090 5.499594 42 H 11.117493 12.273294 13.952358 11.627889 9.544942 43 H 9.708769 11.152879 13.124881 11.555357 9.248627 44 H 6.016481 7.077398 9.017305 8.238906 6.054055 45 H 4.817535 5.497385 7.297065 6.592632 4.522682 46 H 5.846438 6.912831 8.486290 6.391769 4.055747 47 H 5.425152 7.014032 8.910221 7.564913 5.174140 48 H 6.740257 8.146893 9.955315 8.098108 5.712463 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462888 5.952411 4.499415 0.000000 45 H 4.571754 7.184525 6.068102 1.775095 0.000000 46 H 3.532708 6.474731 6.117424 4.771732 4.395195 47 H 4.927614 6.944449 6.044603 4.952168 4.849937 48 H 3.563924 5.207882 4.621879 4.450262 4.753634 46 47 48 46 H 0.000000 47 H 1.778624 0.000000 48 H 1.773144 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319358 0.0726979 0.0650419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9594451338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9008131972 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000520 -0.000241 0.000368 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157219 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000311 -0.000009300 0.000010663 2 9 -0.000000868 -0.000000529 0.000001846 3 9 -0.000002195 0.000001041 0.000002412 4 8 -0.000004388 -0.000003815 0.000016421 5 7 -0.000005756 0.000003552 -0.000008233 6 7 0.000004177 -0.000007918 -0.000004781 7 7 -0.000003513 -0.000001278 -0.000000016 8 7 0.000001105 -0.000010738 -0.000004392 9 7 -0.015867687 0.009273806 -0.014472297 10 6 0.000000417 0.000000010 0.000001311 11 6 -0.000003421 0.000009691 0.000004298 12 6 0.000000843 0.000003451 -0.000001211 13 6 0.000005545 -0.000003864 0.000002422 14 6 -0.000006371 0.000003441 -0.000007474 15 6 -0.000002129 -0.000001758 -0.000000137 16 6 0.000009457 0.000000057 0.000001246 17 6 -0.000012338 0.000011083 0.000004662 18 6 0.000021239 -0.000008231 0.000002607 19 6 0.015522379 -0.009072326 0.014159230 20 6 -0.000044189 0.000025351 -0.000040565 21 6 0.000030378 -0.000035585 0.000072662 22 6 -0.000235957 0.000097718 0.000091286 23 6 0.000446552 -0.000261446 0.000410358 24 6 0.000043379 0.000017191 -0.000268679 25 6 0.000075357 -0.000024301 0.000025479 26 6 0.000010692 0.000001115 0.000000162 27 6 -0.000000168 -0.000002422 -0.000000075 28 6 0.000003540 -0.000000260 -0.000001550 29 6 -0.000000165 0.000000416 0.000000338 30 6 0.000000207 -0.000000829 -0.000000486 31 6 0.000001094 -0.000000509 -0.000000918 32 1 -0.000000721 0.000000609 0.000000606 33 1 -0.000000568 0.000000873 0.000000496 34 1 0.000000596 -0.000000685 -0.000007712 35 1 0.000003718 0.000004780 -0.000001965 36 1 -0.000001535 0.000002335 0.000001748 37 1 0.000004447 -0.000005965 0.000006047 38 1 0.000004036 -0.000000759 -0.000010452 39 1 -0.000008641 0.000003326 0.000006609 40 1 0.000006519 -0.000003822 0.000003304 41 1 0.000000905 0.000000834 -0.000000186 42 1 0.000000326 -0.000000120 0.000000113 43 1 0.000000305 -0.000000170 -0.000000123 44 1 -0.000008401 -0.000009615 0.000000947 45 1 0.000010595 0.000006149 0.000004002 46 1 0.000003071 0.000002632 -0.000003887 47 1 0.000003007 -0.000003602 0.000002539 48 1 -0.000004566 0.000000388 0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867687 RMS 0.002727911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023392965 RMS 0.001451258 Search for a local minimum. Step number 265 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311986 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00001 0.00000 0.00002 0.00002 3.31652 R2 3.26917 -0.00001 0.00000 -0.00003 -0.00003 3.26915 R3 2.58097 0.00000 0.00000 0.00000 0.00000 2.58097 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55921 0.00000 0.00000 0.00000 0.00000 2.55921 R9 2.73527 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57880 0.00000 0.00000 0.00000 0.00000 2.57880 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.46455 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94977 0.00000 0.00000 0.00000 0.00000 2.94977 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R21 2.97289 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59524 0.00001 0.00000 0.00002 0.00002 2.59526 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78244 -0.00003 0.00000 -0.00007 -0.00007 2.78238 R32 2.70782 -0.00051 0.00000 -0.00109 -0.00109 2.70674 R33 2.65624 0.00007 0.00000 0.00015 0.00015 2.65638 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62263 -0.00007 0.00000 -0.00015 -0.00015 2.62248 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65383 0.00020 0.00000 0.00043 0.00043 2.65426 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62451 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64183 0.00000 0.00000 0.00000 0.00000 2.64183 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86814 0.00000 0.00000 0.00001 0.00001 1.86815 A3 1.91204 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A5 2.26488 0.00000 0.00000 0.00000 0.00000 2.26488 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96727 -0.00001 0.00000 -0.00001 -0.00001 1.96725 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01420 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14790 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90924 0.00000 0.00000 0.00000 0.00000 1.90924 A17 1.85684 -0.00000 0.00000 -0.00000 -0.00000 1.85684 A18 1.92411 -0.00000 0.00000 -0.00000 -0.00000 1.92410 A19 1.91592 0.00000 0.00000 0.00000 0.00000 1.91592 A20 1.90116 0.00000 0.00000 0.00000 0.00000 1.90116 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92502 0.00000 0.00000 0.00000 0.00000 1.92502 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A25 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A26 1.92867 -0.00000 0.00000 -0.00001 -0.00001 1.92866 A27 1.93804 -0.00000 0.00000 -0.00000 -0.00000 1.93804 A28 1.92623 0.00000 0.00000 0.00001 0.00001 1.92624 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91501 -0.00000 0.00000 -0.00001 -0.00001 1.91501 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A34 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A37 1.89432 0.00000 0.00000 0.00000 0.00000 1.89432 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16306 A42 1.93162 -0.00001 0.00000 -0.00002 -0.00002 1.93160 A43 2.11016 0.00000 0.00000 0.00001 0.00001 2.11016 A44 2.24110 0.00000 0.00000 0.00001 0.00001 2.24111 A45 1.98849 0.00001 0.00000 0.00002 0.00002 1.98851 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21068 -0.00001 0.00000 -0.00001 -0.00001 2.21067 A48 2.11824 -0.00002 0.00000 -0.00004 -0.00004 2.11819 A49 2.09344 -0.00002 0.00000 -0.00005 -0.00005 2.09339 A50 2.07151 0.00004 0.00000 0.00009 0.00009 2.07160 A51 2.11032 0.00001 0.00000 0.00003 0.00003 2.11035 A52 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A53 2.07639 -0.00002 0.00000 -0.00003 -0.00003 2.07635 A54 2.09355 -0.00004 0.00000 -0.00009 -0.00009 2.09346 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09969 -0.00000 0.00000 -0.00001 -0.00001 2.09969 A59 2.08733 0.00001 0.00000 0.00002 0.00002 2.08735 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09477 A61 2.08864 0.00002 0.00000 0.00004 0.00004 2.08868 A62 2.09969 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10874 0.00001 0.00000 0.00003 0.00003 2.10877 A64 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A65 2.09378 -0.00001 0.00000 -0.00003 -0.00003 2.09374 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13487 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A70 2.09005 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07176 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07922 -0.00000 0.00000 -0.00000 -0.00000 2.07922 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13964 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14453 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D2 3.13269 -0.00000 0.00000 -0.00000 -0.00000 3.13269 D3 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D4 -3.10975 -0.00000 0.00000 -0.00000 -0.00000 -3.10975 D5 1.16518 0.00000 0.00000 0.00000 0.00000 1.16518 D6 -0.95037 0.00000 0.00000 0.00000 0.00000 -0.95036 D7 -3.04906 0.00000 0.00000 0.00001 0.00001 -3.04906 D8 0.01100 0.00000 0.00000 0.00000 0.00000 0.01100 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01337 0.00000 0.00000 0.00000 0.00000 -0.01337 D11 3.12863 0.00000 0.00000 0.00000 0.00000 3.12863 D12 -3.05258 0.00000 0.00000 0.00000 0.00000 -3.05257 D13 0.08943 0.00000 0.00000 0.00000 0.00000 0.08943 D14 -1.58695 0.00001 0.00000 0.00002 0.00002 -1.58693 D15 2.55754 0.00001 0.00000 0.00002 0.00002 2.55756 D16 0.50651 0.00001 0.00000 0.00002 0.00002 0.50653 D17 1.44271 0.00001 0.00000 0.00002 0.00002 1.44272 D18 -0.69599 0.00001 0.00000 0.00002 0.00002 -0.69597 D19 -2.74702 0.00001 0.00000 0.00002 0.00002 -2.74700 D20 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D21 3.12869 -0.00000 0.00000 -0.00000 -0.00000 3.12869 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13620 0.00000 0.00000 0.00000 0.00000 -3.13620 D24 0.00917 -0.00000 0.00000 -0.00000 -0.00000 0.00917 D25 -3.13286 -0.00000 0.00000 -0.00000 -0.00000 -3.13286 D26 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D27 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D28 0.01296 0.00000 0.00000 0.00000 0.00000 0.01296 D29 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D30 0.90409 0.00001 0.00000 0.00002 0.00002 0.90410 D31 3.02474 0.00001 0.00000 0.00002 0.00002 3.02477 D32 -1.14050 0.00001 0.00000 0.00002 0.00002 -1.14048 D33 3.03430 0.00001 0.00000 0.00002 0.00002 3.03432 D34 -1.12822 0.00001 0.00000 0.00002 0.00002 -1.12820 D35 0.98972 0.00001 0.00000 0.00002 0.00002 0.98974 D36 -1.15449 0.00001 0.00000 0.00002 0.00002 -1.15447 D37 0.96616 0.00001 0.00000 0.00002 0.00002 0.96619 D38 3.08411 0.00001 0.00000 0.00002 0.00002 3.08413 D39 -1.01857 0.00000 0.00000 0.00000 0.00000 -1.01857 D40 1.10903 -0.00000 0.00000 -0.00000 -0.00000 1.10903 D41 -3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10807 D42 -3.13521 -0.00000 0.00000 -0.00000 -0.00000 -3.13521 D43 -1.00761 -0.00000 0.00000 -0.00000 -0.00000 -1.00761 D44 1.05847 -0.00000 0.00000 -0.00000 -0.00000 1.05847 D45 1.04307 -0.00000 0.00000 -0.00000 -0.00000 1.04307 D46 -3.11252 -0.00000 0.00000 -0.00000 -0.00000 -3.11252 D47 -1.04643 -0.00000 0.00000 -0.00000 -0.00000 -1.04643 D48 -0.03468 0.00000 0.00000 0.00000 0.00000 -0.03468 D49 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D50 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 D51 -1.06392 0.00000 0.00000 0.00000 0.00000 -1.06392 D52 -2.13105 -0.00000 0.00000 -0.00000 -0.00000 -2.13105 D53 1.04662 -0.00000 0.00000 -0.00000 -0.00000 1.04662 D54 0.99798 -0.00000 0.00000 -0.00000 -0.00000 0.99797 D55 3.09691 -0.00000 0.00000 -0.00000 -0.00000 3.09691 D56 -1.08939 -0.00000 0.00000 -0.00000 -0.00000 -1.08939 D57 -1.13614 -0.00001 0.00000 -0.00001 -0.00001 -1.13616 D58 0.96279 -0.00000 0.00000 -0.00001 -0.00001 0.96278 D59 3.05968 -0.00001 0.00000 -0.00001 -0.00001 3.05966 D60 3.07465 -0.00000 0.00000 -0.00001 -0.00001 3.07464 D61 -1.10961 -0.00000 0.00000 -0.00001 -0.00001 -1.10961 D62 0.98728 -0.00000 0.00000 -0.00001 -0.00001 0.98728 D63 2.35495 0.00000 0.00000 0.00001 0.00001 2.35496 D64 -0.79602 0.00000 0.00000 0.00000 0.00000 -0.79602 D65 -1.78710 0.00000 0.00000 0.00001 0.00001 -1.78709 D66 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0.02077 D103 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02594 0.00000 0.00000 0.00000 0.00000 -0.02594 D106 3.10590 0.00000 0.00000 0.00000 0.00000 3.10590 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D109 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D110 0.00232 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D111 0.01289 0.00000 0.00000 0.00000 0.00000 0.01289 D112 -3.12683 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D113 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D116 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13355 0.00000 0.00000 0.00000 0.00000 3.13355 D122 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032666 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.632960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012262 7.923354 6.659806 2 9 0 -2.049348 10.793076 2.835900 3 9 0 2.376194 9.526481 -0.064786 4 8 0 1.081054 8.396433 4.428452 5 7 0 1.117306 11.147904 5.105686 6 7 0 2.114726 10.853570 5.983484 7 7 0 2.782833 12.458290 4.518010 8 7 0 -0.511865 7.354848 6.482557 9 7 0 3.779323 4.327849 12.021372 10 6 0 3.082850 11.667562 5.588985 11 6 0 1.542221 12.097469 4.238602 12 6 0 -0.119439 10.396070 5.122405 13 6 0 -0.069186 9.166171 4.162515 14 6 0 -1.364742 8.292942 4.346698 15 6 0 -1.340389 7.064302 3.417549 16 6 0 -1.495682 7.844297 5.780113 17 6 0 -2.217909 7.247552 8.040040 18 6 0 -0.891161 7.016396 7.770968 19 6 0 3.001140 4.782673 11.311593 20 6 0 0.107708 6.452100 8.693845 21 6 0 -0.130695 6.384057 10.077508 22 6 0 0.811179 5.836614 10.937189 23 6 0 2.026485 5.347948 10.427216 24 6 0 2.279224 5.420943 9.047496 25 6 0 1.328692 5.967211 8.194897 26 6 0 0.044919 9.656940 2.719757 27 6 0 1.172004 9.350749 1.951431 28 6 0 1.279454 9.837145 0.654196 29 6 0 0.299574 10.632881 0.072971 30 6 0 -0.829747 10.946765 0.828616 31 6 0 -0.934047 10.457180 2.122691 32 1 0 4.037695 11.697436 6.095169 33 1 0 0.921354 12.481256 3.441553 34 1 0 0.968896 8.013054 5.318076 35 1 0 -2.228635 8.914348 4.098749 36 1 0 -2.764239 7.040266 8.948064 37 1 0 -1.052323 6.779912 10.491117 38 1 0 0.619818 5.791366 12.003760 39 1 0 3.217948 5.047404 8.653119 40 1 0 1.522242 6.017760 7.130008 41 1 0 1.961754 8.745267 2.374771 42 1 0 0.425508 10.993536 -0.941108 43 1 0 -1.628696 11.563019 0.432500 44 1 0 -0.946773 11.053509 4.850656 45 1 0 -0.259561 10.057161 6.149115 46 1 0 -0.443611 6.472912 3.611975 47 1 0 -2.221688 6.439037 3.583713 48 1 0 -1.329464 7.377995 2.370957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876963 0.000000 3 F 8.765022 5.440925 0.000000 4 O 4.685934 4.252003 4.810778 0.000000 5 N 5.465011 3.912228 5.563056 2.833822 0.000000 6 N 5.943870 5.220197 6.197669 3.086117 1.360885 7 N 7.663946 5.380744 5.455537 4.404856 2.199194 8 N 2.570331 5.242459 7.478274 2.800293 4.351694 9 N 9.370148 12.654859 13.231393 9.026985 10.071057 10 C 7.232990 5.889284 6.086766 4.006783 2.089734 11 C 6.635419 4.070428 5.081795 3.734486 1.354276 12 C 4.104430 3.018322 5.821626 2.433372 1.447437 13 C 4.054966 2.885787 4.896916 1.409351 2.494915 14 C 2.863806 3.000310 5.914171 2.449350 3.858424 15 C 3.747714 3.839881 5.657029 2.942769 5.056271 16 C 1.755028 4.203597 7.209994 2.961657 4.265721 17 C 1.729957 6.299383 9.591012 5.024604 5.911585 18 C 2.560532 6.321361 8.852976 4.119047 5.311029 19 C 8.225813 11.552910 12.341648 8.007722 9.087259 20 C 4.004512 7.603452 9.555704 4.787631 5.995394 21 C 4.727954 8.692615 10.909878 6.117992 6.997910 22 C 6.104851 9.918670 11.709306 6.999226 7.893665 23 C 6.798167 10.192640 11.298874 6.795018 7.923685 24 C 6.321625 9.283333 9.994925 5.623586 7.048829 25 C 5.002687 7.963603 9.054724 4.488714 6.035519 26 C 5.279741 2.385424 3.633943 2.362645 3.010921 27 C 6.458664 3.638640 2.355013 2.656055 3.630714 28 C 7.625534 4.093233 1.347697 4.044752 4.643290 29 C 7.854692 3.629996 2.357000 4.958086 5.124661 30 C 6.921500 2.353771 3.618485 4.807720 4.703701 31 C 5.596844 1.365793 4.075408 3.691049 3.685568 32 H 8.016508 6.963676 6.739338 4.734584 3.132049 33 H 6.826782 3.470135 4.810579 4.205383 2.141393 34 H 4.202131 4.795781 5.765948 0.975187 3.145539 35 H 2.855723 2.270804 6.238124 3.366152 4.147049 36 H 2.465255 7.207857 10.669432 6.087065 6.833956 37 H 4.452838 8.700683 11.433524 6.627243 7.265639 38 H 6.804059 10.779203 12.754833 8.023989 8.747767 39 H 7.145621 9.726108 9.837304 5.799148 7.362953 40 H 4.941063 7.348419 8.050181 3.626450 5.529939 41 H 6.616487 4.527151 2.594898 2.261620 3.734120 42 H 8.889217 4.520054 2.593332 6.000572 6.088197 43 H 7.344437 2.558534 4.520390 5.773876 5.436131 44 H 4.163789 2.311437 6.126622 3.369033 2.081915 45 H 3.520129 3.836965 6.770627 2.741522 2.043092 46 H 4.241582 4.673810 5.549249 2.586730 5.150066 47 H 3.505788 4.421151 6.632072 3.931041 5.969816 48 H 4.639337 3.520963 4.927550 3.328829 5.260954 6 7 8 9 10 6 N 0.000000 7 N 2.273567 0.000000 8 N 4.403307 6.384325 0.000000 9 N 9.044999 11.108443 7.632528 0.000000 10 C 1.324944 1.364643 5.685064 9.784276 0.000000 11 C 2.218031 1.321884 5.634453 11.222439 2.093297 12 C 2.437675 3.611265 3.354555 9.980951 3.476931 13 C 3.306466 4.370176 2.976483 9.999100 4.269322 14 C 4.619804 5.880634 2.483811 10.054054 5.719478 15 C 5.734143 6.878014 3.188283 10.379085 6.743159 16 C 4.704480 6.417751 1.304180 8.896314 5.967985 17 C 6.000377 8.035167 2.312542 7.768041 7.324084 18 C 5.191760 7.327632 1.385070 6.863501 6.495165 19 C 8.125901 10.252586 6.502067 1.147266 8.953023 20 C 5.545008 7.788980 2.467513 5.391255 6.759635 21 C 6.463706 8.734584 3.743180 4.826472 7.641278 22 C 7.169957 9.430794 4.888684 3.501671 8.231873 23 C 7.075763 9.276193 5.102078 2.579607 8.028818 24 C 6.239284 8.384159 4.255476 3.505580 7.185218 25 C 5.420766 7.600535 2.871462 4.830632 6.508598 26 C 4.045731 4.310156 4.446156 11.351873 4.637251 27 C 4.405071 4.340382 5.229737 11.551249 4.717071 28 C 5.489271 4.905059 6.583344 12.876893 5.563704 29 C 6.186892 5.408980 7.244772 13.950855 6.264471 30 C 5.937278 5.380248 6.705965 13.796063 6.203957 31 C 4.935369 4.853575 5.367601 12.560591 5.442030 32 H 2.102948 2.154300 6.301320 9.460309 1.081130 33 H 3.245753 2.150440 6.130406 12.176179 3.153670 34 H 3.134362 4.867299 1.995471 8.149442 4.230558 35 H 5.116404 6.152245 3.325940 10.949862 6.165458 36 H 6.865445 8.930307 3.354232 7.721440 8.178248 37 H 6.851544 9.090127 4.085486 5.630195 8.063478 38 H 8.006522 10.254900 5.848834 3.482049 9.041325 39 H 6.485030 8.497628 4.893582 3.489703 7.296140 40 H 5.005059 7.063430 2.518847 5.645852 6.060570 41 H 4.182242 4.365110 4.992591 10.764481 4.486406 42 H 7.129027 6.124089 8.320429 14.956783 7.082225 43 H 6.732752 6.079021 7.453805 14.693410 6.985624 44 H 3.270482 3.999253 4.065998 10.908238 4.142469 45 H 2.509769 4.205007 2.734472 9.144452 3.752179 46 H 5.599938 6.859708 3.003783 9.651550 6.582469 47 H 6.637129 7.883498 3.487908 10.567087 7.713411 48 H 6.082139 6.879697 4.192166 11.337266 6.944395 11 12 13 14 15 11 C 0.000000 12 C 2.537121 0.000000 13 C 3.345883 1.560950 0.000000 14 C 4.789212 2.564303 1.573187 0.000000 15 C 5.858015 3.936741 2.566863 1.540606 0.000000 16 C 5.449274 2.972905 2.529597 1.507683 2.492833 17 C 7.218809 4.778005 4.830456 3.932113 4.708614 18 C 6.649532 4.362641 4.279966 3.685034 4.376798 19 C 10.279197 8.919321 8.930357 8.938271 9.293581 20 C 7.333295 5.325568 5.284924 4.945149 5.505550 21 C 8.338738 6.375689 6.536901 6.165136 6.803025 22 C 9.198033 7.447577 7.599816 7.362253 7.917163 23 C 9.170033 7.630829 7.630016 7.559505 7.963489 24 C 8.261031 6.775825 6.588232 6.604875 6.891918 25 C 7.299173 5.581405 5.333621 5.241398 5.581278 26 C 3.241139 2.519136 1.528210 2.548445 3.021219 27 C 3.593422 3.579888 2.542345 3.645729 3.699927 28 C 4.245712 4.715314 3.818028 4.796968 4.710451 29 C 4.587119 5.072320 4.360229 5.148786 5.158530 30 C 4.310262 4.386847 3.855367 4.439132 4.694342 31 C 3.646852 3.108956 2.564288 3.132991 3.654229 32 H 3.135962 4.463360 5.197011 6.620729 7.586789 33 H 1.080766 2.873415 3.534225 4.856696 5.870217 34 H 4.263380 2.627075 1.934584 2.543183 3.137664 35 H 4.936717 2.773459 2.175017 1.092673 2.162333 36 H 8.142478 5.735159 5.889334 4.969946 5.710913 37 H 8.608253 6.539873 6.834617 6.335674 7.085142 38 H 10.045669 8.312812 8.564412 8.296202 8.898641 39 H 8.485249 7.225809 6.923512 7.076710 7.228936 40 H 6.732272 5.088731 4.609897 4.610635 4.803360 41 H 3.858385 3.821781 2.738231 3.893414 3.849309 42 H 5.412496 6.117200 5.443433 6.201540 6.128227 43 H 4.982646 5.063086 4.699997 5.107252 5.406671 44 H 2.767590 1.091125 2.192200 2.837147 4.257053 45 H 3.325558 1.090241 2.185562 2.753653 4.193668 46 H 5.997653 4.216355 2.774335 2.168135 1.091676 47 H 6.827426 4.737629 3.522149 2.180244 1.093277 48 H 5.831648 4.259507 2.827641 2.177596 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446423 0.000000 18 C 2.239279 1.373350 0.000000 19 C 7.758365 6.634543 5.716253 0.000000 20 C 3.605400 2.543364 1.472370 4.244000 0.000000 21 C 4.739525 3.041934 2.509639 3.727705 1.405698 22 C 5.995652 4.422623 3.783491 2.459044 2.430286 23 C 6.342948 5.227044 4.283927 1.432344 2.811660 24 C 5.549626 4.957385 3.771781 2.460627 2.429780 25 C 4.163139 3.773808 2.491637 3.730148 1.405300 26 C 3.876198 6.263462 5.776111 10.311031 6.779725 27 C 4.903545 7.279156 6.600975 10.574767 7.415865 28 C 6.160182 8.572527 7.957175 11.920235 8.801561 29 C 6.600804 9.015118 8.588130 12.954922 9.583069 30 C 5.880995 8.222883 7.977959 12.750080 9.107286 31 C 4.529826 6.853104 6.613915 11.494418 7.765693 32 H 6.750126 7.919379 7.001004 8.723501 7.050635 33 H 5.728203 7.641512 7.203731 11.204072 8.037370 34 H 2.513186 4.260376 3.235710 7.105464 3.817596 35 H 2.123491 4.279264 4.344681 9.820713 5.712799 36 H 3.505940 1.079792 2.212362 6.627412 2.942558 37 H 4.850056 2.754098 2.735161 4.592679 2.164098 38 H 6.886483 5.087656 4.658356 2.677173 3.413849 39 H 6.188302 5.896190 4.641110 2.680405 3.412978 40 H 3.777079 4.040950 2.689353 4.604153 2.152939 41 H 4.935784 7.197778 6.344058 9.831036 6.973292 42 H 7.667039 10.083704 9.667034 13.976315 10.656358 43 H 6.514872 8.766134 8.664229 13.629495 9.868456 44 H 3.385887 5.125746 4.982931 9.831231 6.087281 45 H 2.561431 3.912114 3.503653 8.068679 4.427980 46 H 2.772791 4.832800 4.218163 8.602751 5.111731 47 H 2.706661 4.529079 4.431337 9.473204 5.616022 48 H 3.444911 5.739760 5.429823 10.267658 6.549936 21 22 23 24 25 21 C 0.000000 22 C 1.387758 0.000000 23 C 2.418520 1.405643 0.000000 24 C 2.792171 2.428760 1.404576 0.000000 25 C 2.418221 2.793750 2.419432 1.388829 0.000000 26 C 8.054757 9.094408 9.049804 7.935747 6.726019 27 C 8.748224 9.655216 9.412306 8.186786 7.103081 28 C 10.134650 11.043708 10.780671 9.536764 8.475906 29 C 10.877885 11.886848 11.752580 10.565292 9.423016 30 C 10.336778 11.445066 11.473358 10.380289 9.149695 31 C 8.973005 10.104001 10.189904 9.145585 7.883622 32 H 7.840056 8.258620 7.945288 7.155614 6.677052 33 H 9.072956 10.017384 10.045143 9.116931 8.074217 34 H 5.149264 6.027951 5.858720 4.727004 3.548383 35 H 6.822703 8.091797 8.418714 7.550812 6.174028 36 H 2.939696 4.264859 5.291774 5.297982 4.297766 37 H 1.084976 2.135751 3.396124 3.876859 3.406221 38 H 2.150581 1.084546 2.158894 3.410328 3.878255 39 H 3.876716 3.410625 2.158085 1.084559 2.150651 40 H 3.399136 3.877248 3.402130 2.146153 1.083515 41 H 8.323810 9.115871 8.740014 7.461714 6.480141 42 H 11.956862 12.955175 12.793538 11.587160 10.466436 43 H 11.049517 12.210373 12.324034 11.278967 10.015689 44 H 7.056185 8.206844 8.514207 7.729574 6.498624 45 H 5.379644 6.471875 6.760537 6.028313 4.841019 46 H 6.473710 7.459097 7.335832 6.169713 4.939632 47 H 6.822364 7.977143 8.128406 7.151758 5.838735 48 H 7.862308 8.963177 8.960290 7.837656 6.555485 26 27 28 29 30 26 C 0.000000 27 C 1.397998 0.000000 28 C 2.413108 1.389584 0.000000 29 C 2.832452 2.435899 1.389670 0.000000 30 C 2.450531 2.795529 2.389645 1.394592 0.000000 31 C 1.398301 2.385156 2.727729 2.398758 1.387517 32 H 5.612422 5.557850 6.377520 7.167544 7.210553 33 H 3.043992 3.476113 3.858616 3.892357 3.499780 34 H 3.210508 3.628358 5.017522 5.901068 5.656592 35 H 2.760817 4.045463 5.002318 5.054907 4.096508 36 H 7.316431 8.353755 9.641692 10.052915 9.215662 37 H 8.359143 9.191468 10.561670 11.189761 10.525024 38 H 10.073028 10.678176 12.067148 12.879695 12.392063 39 H 8.156024 8.222973 9.522717 10.645815 10.602317 40 H 5.905627 6.168399 7.522153 8.520330 8.338734 41 H 2.150446 1.081449 2.148978 3.409429 3.876811 42 H 3.915772 3.409221 2.147431 1.083646 2.170201 43 H 3.415504 3.878815 3.388971 2.170862 1.083973 44 H 2.733970 3.974181 4.903662 4.955460 4.025158 45 H 3.466032 4.490985 5.710613 6.128915 5.424409 46 H 3.342567 3.694532 4.799529 5.512007 5.283138 47 H 4.029743 4.760205 5.690975 6.022491 5.463302 48 H 2.684061 3.213270 3.975065 4.304508 3.919777 31 32 33 34 35 31 C 0.000000 32 H 6.483597 0.000000 33 H 3.046111 4.167449 0.000000 34 H 4.450329 4.857578 4.846486 0.000000 35 H 2.821541 7.141299 4.803870 3.538827 0.000000 36 H 7.849243 8.723219 8.573776 5.297115 5.226367 37 H 9.141491 8.331547 9.278851 5.689140 6.841191 38 H 11.037203 9.026350 10.870002 7.053802 8.964145 39 H 9.441993 7.172030 9.364663 4.997582 8.084603 40 H 7.128466 6.297389 7.466093 2.751452 5.625641 41 H 3.373404 5.183261 4.022197 3.191387 4.534319 42 H 3.394544 7.940565 4.654771 6.953843 6.063634 43 H 2.135922 8.011983 4.049730 6.574085 4.562540 44 H 2.792412 5.177680 2.741154 3.623897 2.604716 45 H 4.102077 4.599980 3.821215 2.525491 3.063866 46 H 4.281692 7.317377 6.163795 2.697776 3.063310 47 H 4.465207 8.552078 6.812292 3.957950 2.528334 48 H 3.114381 7.831585 5.679404 3.790946 2.480757 36 37 38 39 40 36 H 0.000000 37 H 2.319365 0.000000 38 H 4.727459 2.461984 0.000000 39 H 6.312294 4.961354 4.304713 0.000000 40 H 4.767050 4.301897 4.961762 2.477272 0.000000 41 H 8.273465 8.878196 10.160894 7.393907 5.499522 42 H 11.117489 12.273320 13.952418 11.627700 9.544846 43 H 9.708738 11.152852 13.124857 11.555162 9.248509 44 H 6.016482 7.077399 9.017276 8.238745 6.053945 45 H 4.817592 5.497438 7.297068 6.592479 4.522581 46 H 5.846456 6.912841 8.486309 6.391574 4.055650 47 H 5.425135 7.013975 8.910153 7.564731 5.174041 48 H 6.740250 8.146871 9.955299 8.097911 5.712358 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960189 2.535914 0.000000 44 H 4.462904 5.952418 4.499414 0.000000 45 H 4.571759 7.184524 6.068099 1.775095 0.000000 46 H 3.532712 6.474719 6.117408 4.771726 4.395201 47 H 4.927618 6.944430 6.044582 4.952161 4.849954 48 H 3.563926 5.207864 4.621860 4.450254 4.753641 46 47 48 46 H 0.000000 47 H 1.778624 0.000000 48 H 1.773143 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320773 0.0727501 0.0650927 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8307471832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7721010414 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000548 0.000233 -0.000355 Rot= 1.000000 -0.000001 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120221 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001894 0.000006241 -0.000021842 2 9 0.000001911 0.000001398 -0.000003265 3 9 0.000005320 -0.000000660 -0.000003343 4 8 0.000000268 0.000005617 0.000003185 5 7 0.000000958 0.000006167 -0.000007643 6 7 0.000002758 -0.000003332 -0.000009323 7 7 0.000004762 0.000002910 0.000000327 8 7 -0.000006902 0.000000201 0.000001001 9 7 0.027137469 -0.015857019 0.024748885 10 6 -0.000002151 0.000000731 -0.000001063 11 6 -0.000006787 0.000003771 0.000008675 12 6 -0.000005442 -0.000000808 0.000000783 13 6 0.000000881 -0.000012820 0.000004714 14 6 -0.000005348 -0.000000525 -0.000004475 15 6 -0.000000449 0.000003912 -0.000002852 16 6 -0.000022045 0.000009054 -0.000000320 17 6 0.000026295 -0.000000831 -0.000002848 18 6 -0.000037302 0.000006323 -0.000007252 19 6 -0.026547857 0.015514885 -0.024211701 20 6 0.000076313 -0.000039085 0.000069993 21 6 -0.000062018 0.000038557 -0.000128086 22 6 0.000403371 -0.000164426 -0.000155685 23 6 -0.000764118 0.000446573 -0.000701316 24 6 -0.000074434 -0.000029477 0.000460041 25 6 -0.000117865 0.000067136 -0.000039911 26 6 0.000013693 0.000001573 0.000003225 27 6 -0.000001583 -0.000000411 -0.000001413 28 6 -0.000004680 0.000001747 0.000003335 29 6 0.000001503 -0.000000164 -0.000000333 30 6 -0.000000720 -0.000000426 -0.000000099 31 6 -0.000001407 -0.000000255 0.000000917 32 1 -0.000000395 0.000000672 0.000000554 33 1 -0.000000691 0.000000223 0.000000727 34 1 -0.000007640 -0.000010291 0.000007433 35 1 0.000004323 0.000003278 -0.000002235 36 1 0.000002787 0.000001185 -0.000002267 37 1 -0.000010709 0.000004140 -0.000010681 38 1 -0.000008429 0.000000501 0.000017763 39 1 0.000015241 -0.000004149 -0.000010529 40 1 -0.000011410 0.000004333 -0.000005406 41 1 0.000000022 0.000000459 0.000001361 42 1 0.000000367 -0.000000033 -0.000000280 43 1 0.000000110 -0.000000105 -0.000000293 44 1 -0.000007605 -0.000009157 0.000001419 45 1 0.000009402 0.000003396 0.000001710 46 1 0.000003018 0.000002369 -0.000002881 47 1 0.000003374 -0.000002095 0.000004311 48 1 -0.000004265 -0.000001282 -0.000003012 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137469 RMS 0.004665081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040005006 RMS 0.002481837 Search for a local minimum. Step number 266 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312007 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 -0.00002 0.00000 -0.00002 -0.00002 3.31650 R2 3.26915 0.00002 0.00000 0.00003 0.00003 3.26917 R3 2.58097 -0.00000 0.00000 -0.00000 -0.00000 2.58097 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55921 -0.00000 0.00000 -0.00000 -0.00000 2.55921 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73527 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46455 R14 2.61740 0.00000 0.00000 0.00000 0.00000 2.61741 R15 2.16802 0.04001 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94977 -0.00000 0.00000 -0.00000 -0.00000 2.94977 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06026 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97289 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59526 -0.00001 0.00000 -0.00002 -0.00002 2.59524 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78238 0.00005 0.00000 0.00007 0.00007 2.78244 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65638 -0.00012 0.00000 -0.00014 -0.00014 2.65624 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62248 0.00012 0.00000 0.00015 0.00015 2.62263 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65426 -0.00034 0.00000 -0.00043 -0.00043 2.65383 R40 2.62451 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.64183 -0.00000 0.00000 -0.00000 -0.00000 2.64183 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86815 -0.00001 0.00000 -0.00001 -0.00001 1.86814 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91204 A4 2.10185 0.00000 0.00000 0.00001 0.00001 2.10186 A5 2.26488 -0.00000 0.00000 -0.00000 -0.00000 2.26488 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96725 0.00001 0.00000 0.00002 0.00002 1.96727 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14790 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90924 -0.00000 0.00000 -0.00000 -0.00000 1.90924 A17 1.85684 0.00000 0.00000 0.00000 0.00000 1.85684 A18 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A19 1.91592 -0.00000 0.00000 -0.00000 -0.00000 1.91592 A20 1.90116 0.00000 0.00000 0.00000 0.00000 1.90116 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A25 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A26 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92624 -0.00001 0.00000 -0.00001 -0.00001 1.92623 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91501 0.00000 0.00000 0.00001 0.00001 1.91501 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89432 -0.00000 0.00000 -0.00000 -0.00000 1.89432 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16306 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93160 0.00001 0.00000 0.00002 0.00002 1.93162 A43 2.11016 -0.00001 0.00000 -0.00001 -0.00001 2.11016 A44 2.24111 -0.00001 0.00000 -0.00001 -0.00001 2.24111 A45 1.98851 -0.00002 0.00000 -0.00002 -0.00002 1.98849 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21067 0.00001 0.00000 0.00001 0.00001 2.21068 A48 2.11819 0.00003 0.00000 0.00004 0.00004 2.11824 A49 2.09339 0.00004 0.00000 0.00005 0.00005 2.09344 A50 2.07160 -0.00007 0.00000 -0.00009 -0.00009 2.07151 A51 2.11035 -0.00002 0.00000 -0.00003 -0.00003 2.11032 A52 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A53 2.07635 0.00003 0.00000 0.00003 0.00003 2.07638 A54 2.09346 0.00007 0.00000 0.00009 0.00009 2.09355 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09969 0.00001 0.00000 0.00001 0.00001 2.09969 A59 2.08735 -0.00002 0.00000 -0.00002 -0.00002 2.08733 A60 2.09477 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08868 -0.00003 0.00000 -0.00004 -0.00004 2.08864 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10877 -0.00002 0.00000 -0.00003 -0.00003 2.10874 A64 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A65 2.09374 0.00002 0.00000 0.00003 0.00003 2.09378 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09294 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08229 0.00000 0.00000 0.00000 0.00000 2.08230 A82 2.05063 -0.00000 0.00000 -0.00000 -0.00000 2.05063 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13964 0.00000 0.00000 0.00001 0.00001 3.13964 A85 3.14454 -0.00001 0.00000 -0.00001 -0.00001 3.14453 D1 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D2 3.13269 -0.00000 0.00000 -0.00000 -0.00000 3.13269 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10975 -0.00000 0.00000 -0.00000 -0.00000 -3.10975 D5 1.16518 0.00000 0.00000 0.00001 0.00001 1.16519 D6 -0.95036 0.00001 0.00000 0.00001 0.00001 -0.95035 D7 -3.04906 0.00000 0.00000 0.00000 0.00000 -3.04905 D8 0.01100 -0.00000 0.00000 -0.00000 -0.00000 0.01100 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -3.13998 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13355 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D122 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032643 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.381668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012810 7.923806 6.659195 2 9 0 -2.049413 10.793471 2.835313 3 9 0 2.376301 9.526532 -0.064965 4 8 0 1.080681 8.396598 4.428159 5 7 0 1.117065 11.148084 5.105373 6 7 0 2.114411 10.853693 5.983233 7 7 0 2.782708 12.458379 4.517809 8 7 0 -0.512442 7.355147 6.482129 9 7 0 3.796597 4.317205 12.037978 10 6 0 3.082608 11.667632 5.588801 11 6 0 1.542092 12.097627 4.238320 12 6 0 -0.119730 10.396321 5.122004 13 6 0 -0.069481 9.166417 4.162123 14 6 0 -1.365109 8.293279 4.346201 15 6 0 -1.340765 7.064636 3.417058 16 6 0 -1.496186 7.844654 5.779610 17 6 0 -2.218572 7.247956 8.039490 18 6 0 -0.891828 7.016717 7.770521 19 6 0 3.000532 4.782554 11.311782 20 6 0 0.106974 6.452355 8.693487 21 6 0 -0.131459 6.384298 10.077066 22 6 0 0.810445 5.836756 10.936780 23 6 0 2.025573 5.348104 10.426986 24 6 0 2.278357 5.421084 9.047504 25 6 0 1.327922 5.967413 8.194711 26 6 0 0.044782 9.657176 2.719372 27 6 0 1.171912 9.350900 1.951147 28 6 0 1.279516 9.837281 0.653920 29 6 0 0.299748 10.633085 0.072602 30 6 0 -0.829618 10.947055 0.828143 31 6 0 -0.934072 10.457485 2.122212 32 1 0 4.037420 11.697449 6.095048 33 1 0 0.921298 12.481450 3.441232 34 1 0 0.968411 8.013225 5.317780 35 1 0 -2.228941 8.914740 4.098182 36 1 0 -2.764974 7.040707 8.947477 37 1 0 -1.053086 6.780187 10.490655 38 1 0 0.619030 5.791504 12.003354 39 1 0 3.217109 5.047487 8.653214 40 1 0 1.521593 6.017933 7.129840 41 1 0 1.961580 8.745362 2.374562 42 1 0 0.425799 10.993725 -0.941469 43 1 0 -1.628487 11.563366 0.431951 44 1 0 -0.947002 11.053811 4.850190 45 1 0 -0.259950 10.057423 6.148702 46 1 0 -0.444040 6.473188 3.611554 47 1 0 -2.222117 6.439430 3.583160 48 1 0 -1.329742 7.378321 2.370464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877006 0.000000 3 F 8.765020 5.440928 0.000000 4 O 4.685907 4.252016 4.810774 0.000000 5 N 5.464998 3.912225 5.563048 2.833834 0.000000 6 N 5.943867 5.220197 6.197632 3.086125 1.360883 7 N 7.663936 5.380716 5.455521 4.404884 2.199198 8 N 2.570324 5.242482 7.478247 2.800259 4.351680 9 N 9.397175 12.680966 13.252757 9.051353 10.094643 10 C 7.232986 5.889269 6.086727 4.006802 2.089735 11 C 6.635401 4.070400 5.081800 3.734508 1.354275 12 C 4.104413 3.018337 5.821628 2.433372 1.447441 13 C 4.054952 2.885803 4.896918 1.409350 2.494918 14 C 2.863803 3.000336 5.914174 2.449343 3.858425 15 C 3.747714 3.839898 5.657031 2.942763 5.056272 16 C 1.755017 4.203625 7.209988 2.961639 4.265715 17 C 1.729972 6.299425 9.590983 5.024556 5.911558 18 C 2.560551 6.321404 8.852948 4.119011 5.311013 19 C 8.226439 11.553510 12.342016 8.008209 9.087735 20 C 4.004568 7.603518 9.555673 4.787610 5.995392 21 C 4.728013 8.692660 10.909779 6.117907 6.997871 22 C 6.104981 9.918749 11.709174 6.999141 7.893639 23 C 6.798220 10.192695 11.298819 6.795003 7.923681 24 C 6.321715 9.283504 9.995069 5.623741 7.048938 25 C 5.002722 7.963690 9.054759 4.488761 6.035546 26 C 5.279740 2.385427 3.633948 2.362646 3.010913 27 C 6.458655 3.638639 2.355017 2.656050 3.630705 28 C 7.625535 4.093231 1.347701 4.044748 4.643278 29 C 7.854708 3.629993 2.357002 4.958085 5.124648 30 C 6.921527 2.353767 3.618487 4.807722 4.703688 31 C 5.596866 1.365791 4.075412 3.691054 3.685558 32 H 8.016507 6.963662 6.739285 4.734600 3.132049 33 H 6.826757 3.470091 4.810613 4.205406 2.141391 34 H 4.202084 4.795797 5.765951 0.975195 3.145562 35 H 2.855729 2.270836 6.238136 3.366148 4.147049 36 H 2.465263 7.207899 10.669402 6.087014 6.833925 37 H 4.452917 8.700769 11.433470 6.627187 7.265628 38 H 6.804190 10.779297 12.754715 8.023916 8.747751 39 H 7.145712 9.726281 9.837451 5.799307 7.363059 40 H 4.941120 7.348523 8.050218 3.626504 5.529969 41 H 6.616463 4.527152 2.594901 2.261610 3.734114 42 H 8.889237 4.520050 2.593333 6.000570 6.088183 43 H 7.344475 2.558528 4.520392 5.773880 5.436118 44 H 4.163771 2.311454 6.126637 3.369033 2.081917 45 H 3.520108 3.836990 6.770622 2.741514 2.043098 46 H 4.241578 4.673822 5.549236 2.586720 5.150067 47 H 3.505790 4.421174 6.632078 3.931031 5.969815 48 H 4.639342 3.520974 4.927563 3.328834 5.260960 6 7 8 9 10 6 N 0.000000 7 N 2.273567 0.000000 8 N 4.403303 6.384320 0.000000 9 N 9.067269 11.129225 7.659267 0.000000 10 C 1.324944 1.364641 5.685062 9.804613 0.000000 11 C 2.218027 1.321887 5.634438 11.245107 2.093295 12 C 2.437681 3.611271 3.354534 10.006197 3.476937 13 C 3.306468 4.370185 2.976464 10.024496 4.269327 14 C 4.619811 5.880638 2.483811 10.080466 5.719484 15 C 5.734148 6.878020 3.188288 10.404861 6.743164 16 C 4.704486 6.417751 1.304186 8.923207 5.967990 17 C 6.000356 8.035145 2.312520 7.794836 7.324064 18 C 5.191749 7.327622 1.385072 6.890565 6.495156 19 C 8.126338 10.252991 6.502674 1.173725 8.953409 20 C 5.545003 7.788978 2.467552 5.418284 6.759629 21 C 6.463659 8.734539 3.743163 4.852594 7.641228 22 C 7.169910 9.430743 4.888708 3.526865 8.231811 23 C 7.075757 9.276187 5.102121 2.606640 8.028810 24 C 6.239382 8.384273 4.255621 3.530798 7.185319 25 C 5.420787 7.600569 2.871529 4.856774 6.508623 26 C 4.045715 4.310145 4.446142 11.376635 4.637234 27 C 4.405044 4.340374 5.229711 11.574594 4.717047 28 C 5.489237 4.905036 6.583321 12.899757 5.563666 29 C 6.186860 5.408942 7.244761 13.974567 6.264427 30 C 5.937254 5.380208 6.705964 13.820897 6.203919 31 C 4.935354 4.853547 5.367602 12.585893 5.442004 32 H 2.102948 2.154298 6.301322 9.478629 1.081130 33 H 3.245748 2.150441 6.130387 12.199438 3.153667 34 H 3.134391 4.867343 1.995420 8.174366 4.230599 35 H 5.116411 6.152243 3.325943 10.976557 6.165461 36 H 6.865420 8.930280 3.354209 7.747443 8.178224 37 H 6.851521 9.090109 4.085482 5.655079 8.063452 38 H 8.006484 10.254859 5.848858 3.503097 9.041271 39 H 6.485119 8.497741 4.893715 3.510805 7.296234 40 H 5.005069 7.063460 2.518922 5.670798 6.060582 41 H 4.182215 4.365118 4.992552 10.786912 4.486390 42 H 7.128991 6.124046 8.320417 14.980129 7.082175 43 H 6.732730 6.078973 7.453812 14.718636 6.985584 44 H 3.270486 3.999253 4.065978 10.933795 4.142472 45 H 2.509784 4.205018 2.734450 9.170018 3.752193 46 H 5.599942 6.859717 3.003786 9.676563 6.582476 47 H 6.637134 7.883501 3.487914 10.593049 7.713416 48 H 6.082146 6.879704 4.192172 11.362685 6.944401 11 12 13 14 15 11 C 0.000000 12 C 2.537122 0.000000 13 C 3.345888 1.560949 0.000000 14 C 4.789209 2.564299 1.573183 0.000000 15 C 5.858015 3.936737 2.566859 1.540605 0.000000 16 C 5.449264 2.972891 2.529586 1.507682 2.492837 17 C 7.218781 4.777978 4.830431 3.932109 4.708613 18 C 6.649516 4.362626 4.279954 3.685047 4.376812 19 C 10.279650 8.919852 8.930893 8.938865 9.294161 20 C 7.333292 5.325576 5.284934 4.945191 5.505592 21 C 8.338696 6.375665 6.536863 6.165136 6.803013 22 C 9.197999 7.447583 7.599796 7.362287 7.917173 23 C 9.170027 7.630836 7.630025 7.559545 7.963530 24 C 8.261148 6.775940 6.588385 6.605043 6.892114 25 C 7.299206 5.581438 5.333678 5.241477 5.581376 26 C 3.241132 2.519135 1.528212 2.548448 3.021220 27 C 3.593425 3.579885 2.542343 3.645727 3.699925 28 C 4.245708 4.715314 3.818028 4.796971 4.710453 29 C 4.587103 5.072325 4.360232 5.148795 5.158536 30 C 4.310236 4.386854 3.855373 4.439146 4.694351 31 C 3.646829 3.108962 2.564296 3.133004 3.654238 32 H 3.135960 4.463367 5.197015 6.620737 7.586796 33 H 1.080766 2.873412 3.534229 4.856687 5.870212 34 H 4.263412 2.627076 1.934584 2.543169 3.137652 35 H 4.936709 2.773457 2.175016 1.092673 2.162330 36 H 8.142445 5.735129 5.889307 4.969939 5.710909 37 H 8.608241 6.539878 6.834610 6.335702 7.085157 38 H 10.045645 8.312827 8.564403 8.296245 8.898660 39 H 8.485366 7.225923 6.923666 7.076880 7.229138 40 H 6.732309 5.088774 4.609968 4.610736 4.803481 41 H 3.858399 3.821773 2.738223 3.893404 3.849301 42 H 5.412478 6.117205 5.443437 6.201550 6.128233 43 H 4.982614 5.063095 4.700005 5.107269 5.406683 44 H 2.767585 1.091125 2.192199 2.837139 4.257045 45 H 3.325560 1.090240 2.185559 2.753651 4.193664 46 H 5.997655 4.216350 2.774328 2.168134 1.091676 47 H 6.827422 4.737622 3.522143 2.180241 1.093276 48 H 5.831652 4.259510 2.827646 2.177599 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446416 0.000000 18 C 2.239298 1.373341 0.000000 19 C 7.758985 6.635144 5.716859 0.000000 20 C 3.605454 2.543394 1.472405 4.244571 0.000000 21 C 4.739541 3.041983 2.509634 3.728200 1.405622 22 C 5.995716 4.422750 3.783548 2.459359 2.430267 23 C 6.343000 5.227078 4.283959 1.432918 2.811657 24 C 5.549774 4.957411 3.771843 2.460937 2.429764 25 C 4.163211 3.773791 2.491639 3.730637 1.405226 26 C 3.876193 6.263448 5.776104 10.311542 6.779735 27 C 4.903535 7.279127 6.600951 10.575213 7.415848 28 C 6.160177 8.572507 7.957156 11.920662 8.801547 29 C 6.600808 9.015118 8.588128 12.955389 9.583075 30 C 5.881006 8.222899 7.977973 12.750601 9.107314 31 C 4.529837 6.853117 6.613930 11.494962 7.765726 32 H 6.750135 7.919361 7.000996 8.723831 7.050624 33 H 5.728186 7.641481 7.203713 11.204543 8.037369 34 H 2.513153 4.260306 3.235654 7.105970 3.817563 35 H 2.123491 4.279274 4.344702 9.821322 5.712851 36 H 3.505929 1.079790 2.212346 6.627989 2.942575 37 H 4.850090 2.754156 2.735156 4.593104 2.164030 38 H 6.886549 5.087775 4.658402 2.677275 3.413817 39 H 6.188448 5.896214 4.641161 2.680500 3.412948 40 H 3.777170 4.040947 2.689357 4.604570 2.152873 41 H 4.935764 7.197729 6.344015 9.831437 6.973253 42 H 7.667045 10.083705 9.667032 13.976768 10.656363 43 H 6.514889 8.766163 8.664254 13.630038 9.868497 44 H 3.385869 5.125725 4.982921 9.831777 6.087297 45 H 2.561416 3.912082 3.503635 8.069224 4.427988 46 H 2.772796 4.832789 4.218168 8.603303 5.111760 47 H 2.706663 4.529084 4.431357 9.473800 5.616072 48 H 3.444916 5.739763 5.429839 10.268225 6.549976 21 22 23 24 25 21 C 0.000000 22 C 1.387838 0.000000 23 C 2.418456 1.405421 0.000000 24 C 2.791951 2.428356 1.404348 0.000000 25 C 2.418025 2.793528 2.419362 1.388906 0.000000 26 C 8.054716 9.094375 9.049804 7.935905 6.726078 27 C 8.748146 9.655127 9.412277 8.186939 7.103127 28 C 10.134576 11.043616 10.780637 9.536915 8.475951 29 C 10.877841 11.886798 11.752564 10.565450 9.423072 30 C 10.336767 11.445065 11.473367 10.380452 9.149761 31 C 8.973001 10.104014 10.189924 9.145749 7.883692 32 H 7.839999 8.258538 7.945275 7.155701 6.677071 33 H 9.072919 10.017360 10.045139 9.117054 8.074254 34 H 5.149167 6.027863 5.858707 4.727155 3.548425 35 H 6.822728 8.091865 8.418761 7.550970 6.174103 36 H 2.939769 4.265026 5.291804 5.297959 4.297721 37 H 1.084980 2.135846 3.396036 3.876643 3.406048 38 H 2.150634 1.084559 2.158681 3.409930 3.878046 39 H 3.876509 3.410227 2.157868 1.084571 2.150701 40 H 3.398962 3.877029 3.402035 2.146243 1.083518 41 H 8.323701 9.115738 8.739965 7.461858 6.480173 42 H 11.956816 12.955118 12.793517 11.587316 10.466490 43 H 11.049528 12.210401 12.324056 11.279132 10.015761 44 H 7.056181 8.206879 8.514220 7.729683 6.498656 45 H 5.379628 6.471898 6.760548 6.028407 4.841039 46 H 6.473673 7.459069 7.335864 6.169920 4.939734 47 H 6.822367 7.977178 8.128457 7.151947 5.838833 48 H 7.862295 8.963181 8.960328 7.837858 6.555584 26 27 28 29 30 26 C 0.000000 27 C 1.397997 0.000000 28 C 2.413109 1.389584 0.000000 29 C 2.832454 2.435898 1.389669 0.000000 30 C 2.450533 2.795528 2.389644 1.394592 0.000000 31 C 1.398303 2.385155 2.727729 2.398759 1.387517 32 H 5.612402 5.557818 6.377471 7.167491 7.210509 33 H 3.043992 3.476134 3.858635 3.892358 3.499758 34 H 3.210512 3.628361 5.017525 5.901074 5.656599 35 H 2.760823 4.045466 5.002329 5.054925 4.096531 36 H 7.316415 8.353724 9.641671 10.052915 9.215679 37 H 8.359140 9.191430 10.561639 11.189764 10.525059 38 H 10.073009 10.678102 12.067072 12.879662 12.392080 39 H 8.156186 8.223131 9.522873 10.645976 10.602483 40 H 5.905699 6.168452 7.522204 8.520395 8.338814 41 H 2.150444 1.081449 2.148979 3.409429 3.876810 42 H 3.915775 3.409221 2.147431 1.083646 2.170202 43 H 3.415506 3.878814 3.388970 2.170862 1.083973 44 H 2.733974 3.974186 4.903674 4.955477 4.025176 45 H 3.466031 4.490977 5.710609 6.128919 5.424419 46 H 3.342561 3.694520 4.799518 5.512000 5.283137 47 H 4.029746 4.760206 5.690982 6.022505 5.463320 48 H 2.684070 3.213280 3.975076 4.304520 3.919788 31 32 33 34 35 31 C 0.000000 32 H 6.483569 0.000000 33 H 3.046087 4.167447 0.000000 34 H 4.450338 4.857620 4.846513 0.000000 35 H 2.821561 7.141304 4.803853 3.538814 0.000000 36 H 7.849256 8.723196 8.573740 5.297042 5.226375 37 H 9.141528 8.331511 9.278845 5.689066 6.841247 38 H 11.037232 9.026276 10.869990 7.053724 8.964223 39 H 9.442159 7.172107 9.364791 4.997736 8.084764 40 H 7.128552 6.297387 7.466139 2.751501 5.625739 41 H 3.373403 5.183237 4.022229 3.191385 4.534315 42 H 3.394546 7.940504 4.654773 6.953848 6.063654 43 H 2.135922 8.011938 4.049697 6.574093 4.562567 44 H 2.792425 5.177683 2.741142 3.623894 2.604709 45 H 4.102087 4.599995 3.821211 2.525480 3.063867 46 H 4.281693 7.317385 6.163795 2.697765 3.063308 47 H 4.465221 8.552084 6.812284 3.957929 2.528330 48 H 3.114392 7.831591 5.679406 3.790947 2.480756 36 37 38 39 40 36 H 0.000000 37 H 2.319446 0.000000 38 H 4.727618 2.462057 0.000000 39 H 6.312276 4.961150 4.304302 0.000000 40 H 4.767024 4.301753 4.961556 2.477339 0.000000 41 H 8.273413 8.878124 10.160775 7.394058 5.499556 42 H 11.117492 12.273323 13.952379 11.627859 9.544909 43 H 9.708771 11.152911 13.124904 11.555329 9.248596 44 H 6.016459 7.077426 9.017321 8.238855 6.053992 45 H 4.817557 5.497444 7.297097 6.592569 4.522610 46 H 5.846442 6.912830 8.486290 6.391788 4.055773 47 H 5.425138 7.014003 8.910196 7.564927 5.174162 48 H 6.740251 8.146890 9.955314 8.098122 5.712480 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462904 5.952437 4.499434 0.000000 45 H 4.571742 7.184528 6.068114 1.775095 0.000000 46 H 3.532694 6.474712 6.117410 4.771718 4.395196 47 H 4.927611 6.944446 6.044604 4.952150 4.849946 48 H 3.563932 5.207875 4.621870 4.450254 4.753644 46 47 48 46 H 0.000000 47 H 1.778624 0.000000 48 H 1.773144 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319357 0.0726977 0.0650418 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9586912102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.9000592459 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000520 -0.000241 0.000368 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157219 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000300 -0.000009252 0.000010678 2 9 -0.000000869 -0.000000535 0.000001843 3 9 -0.000002196 0.000001038 0.000002411 4 8 -0.000004417 -0.000003925 0.000016229 5 7 -0.000005599 0.000003292 -0.000008322 6 7 0.000004113 -0.000007817 -0.000004676 7 7 -0.000003520 -0.000001264 -0.000000001 8 7 0.000001121 -0.000010683 -0.000004372 9 7 -0.015867664 0.009273856 -0.014472278 10 6 0.000000413 0.000000024 0.000001320 11 6 -0.000003430 0.000009712 0.000004320 12 6 0.000000810 0.000003505 -0.000001110 13 6 0.000005528 -0.000003731 0.000002421 14 6 -0.000006300 0.000003433 -0.000007411 15 6 -0.000002099 -0.000001768 -0.000000122 16 6 0.000009455 -0.000000024 0.000001220 17 6 -0.000012344 0.000011074 0.000004662 18 6 0.000021237 -0.000008230 0.000002606 19 6 0.015522356 -0.009072378 0.014159210 20 6 -0.000044191 0.000025345 -0.000040564 21 6 0.000030405 -0.000035522 0.000072673 22 6 -0.000235962 0.000097702 0.000091284 23 6 0.000446553 -0.000261442 0.000410358 24 6 0.000043385 0.000017205 -0.000268678 25 6 0.000075322 -0.000024383 0.000025469 26 6 0.000010529 0.000001045 0.000000126 27 6 -0.000000126 -0.000002344 -0.000000045 28 6 0.000003541 -0.000000260 -0.000001550 29 6 -0.000000174 0.000000401 0.000000332 30 6 0.000000220 -0.000000806 -0.000000476 31 6 0.000001085 -0.000000519 -0.000000922 32 1 -0.000000719 0.000000605 0.000000603 33 1 -0.000000548 0.000000833 0.000000462 34 1 0.000000671 -0.000000553 -0.000007647 35 1 0.000003682 0.000004731 -0.000001965 36 1 -0.000001544 0.000002286 0.000001731 37 1 0.000004457 -0.000005943 0.000006047 38 1 0.000004037 -0.000000757 -0.000010452 39 1 -0.000008642 0.000003325 0.000006609 40 1 0.000006521 -0.000003812 0.000003304 41 1 0.000000897 0.000000820 -0.000000193 42 1 0.000000334 -0.000000106 0.000000119 43 1 0.000000301 -0.000000176 -0.000000125 44 1 -0.000008312 -0.000009510 0.000000930 45 1 0.000010474 0.000006092 0.000003965 46 1 0.000003054 0.000002614 -0.000003863 47 1 0.000002988 -0.000003582 0.000002513 48 1 -0.000004531 0.000000388 0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867664 RMS 0.002727910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023392958 RMS 0.001451258 Search for a local minimum. Step number 267 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311986 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00001 0.00000 0.00002 0.00002 3.31652 R2 3.26917 -0.00001 0.00000 -0.00003 -0.00003 3.26914 R3 2.58097 0.00000 0.00000 0.00000 0.00000 2.58097 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55921 0.00000 0.00000 0.00000 0.00000 2.55921 R9 2.73527 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57880 0.00000 0.00000 0.00000 0.00000 2.57880 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.46455 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94977 0.00000 0.00000 0.00000 0.00000 2.94977 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R21 2.97289 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59524 0.00001 0.00000 0.00002 0.00002 2.59526 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78244 -0.00003 0.00000 -0.00007 -0.00007 2.78238 R32 2.70782 -0.00051 0.00000 -0.00109 -0.00109 2.70674 R33 2.65624 0.00007 0.00000 0.00015 0.00015 2.65638 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62263 -0.00007 0.00000 -0.00015 -0.00015 2.62248 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65383 0.00020 0.00000 0.00043 0.00043 2.65426 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62451 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64183 0.00000 0.00000 0.00000 0.00000 2.64183 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86814 0.00000 0.00000 0.00001 0.00001 1.86815 A3 1.91204 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A5 2.26488 0.00000 0.00000 0.00000 0.00000 2.26488 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96727 -0.00001 0.00000 -0.00001 -0.00001 1.96725 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01420 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14790 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90924 0.00000 0.00000 0.00000 0.00000 1.90924 A17 1.85684 -0.00000 0.00000 -0.00000 -0.00000 1.85684 A18 1.92410 -0.00000 0.00000 -0.00000 -0.00000 1.92410 A19 1.91592 0.00000 0.00000 0.00000 0.00000 1.91592 A20 1.90116 0.00000 0.00000 0.00000 0.00000 1.90116 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92502 0.00000 0.00000 0.00000 0.00000 1.92502 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A25 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A26 1.92866 -0.00000 0.00000 -0.00001 -0.00001 1.92866 A27 1.93804 -0.00000 0.00000 -0.00000 -0.00000 1.93804 A28 1.92623 0.00000 0.00000 0.00001 0.00001 1.92624 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91501 -0.00000 0.00000 -0.00001 -0.00001 1.91501 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A34 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90212 A37 1.89432 0.00000 0.00000 0.00000 0.00000 1.89432 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 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Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032666 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.632891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012263 7.923361 6.659813 2 9 0 -2.049325 10.793090 2.835912 3 9 0 2.376199 9.526448 -0.064781 4 8 0 1.081058 8.396423 4.428463 5 7 0 1.117313 11.147922 5.105664 6 7 0 2.114772 10.853586 5.983417 7 7 0 2.782796 12.458346 4.517948 8 7 0 -0.511868 7.354850 6.482569 9 7 0 3.779311 4.327826 12.021377 10 6 0 3.082868 11.667601 5.588897 11 6 0 1.542179 12.097511 4.238582 12 6 0 -0.119421 10.396068 5.122415 13 6 0 -0.069176 9.166169 4.162526 14 6 0 -1.364739 8.292951 4.346709 15 6 0 -1.340398 7.064312 3.417559 16 6 0 -1.495682 7.844305 5.780124 17 6 0 -2.217915 7.247551 8.040047 18 6 0 -0.891167 7.016393 7.770977 19 6 0 3.001129 4.782653 11.311599 20 6 0 0.107700 6.452091 8.693854 21 6 0 -0.130724 6.383999 10.077510 22 6 0 0.811149 5.836552 10.937191 23 6 0 2.026474 5.347931 10.427223 24 6 0 2.279234 5.420974 9.047510 25 6 0 1.328703 5.967245 8.194911 26 6 0 0.044932 9.656936 2.719767 27 6 0 1.172012 9.350733 1.951439 28 6 0 1.279463 9.837124 0.654203 29 6 0 0.299588 10.632866 0.072978 30 6 0 -0.829728 10.946762 0.828624 31 6 0 -0.934029 10.457182 2.122701 32 1 0 4.037731 11.697480 6.095044 33 1 0 0.921274 12.481305 3.441566 34 1 0 0.968893 8.013038 5.318084 35 1 0 -2.228627 8.914365 4.098763 36 1 0 -2.764248 7.040267 8.948069 37 1 0 -1.052369 6.779816 10.491118 38 1 0 0.619770 5.791267 12.003757 39 1 0 3.217973 5.047469 8.653136 40 1 0 1.522270 6.017830 7.130027 41 1 0 1.961758 8.745245 2.374779 42 1 0 0.425522 10.993517 -0.941104 43 1 0 -1.628673 11.563022 0.432508 44 1 0 -0.946770 11.053496 4.850685 45 1 0 -0.259512 10.057158 6.149128 46 1 0 -0.443619 6.472919 3.611976 47 1 0 -2.221696 6.439048 3.583731 48 1 0 -1.329483 7.378005 2.370968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876968 0.000000 3 F 8.765021 5.440925 0.000000 4 O 4.685936 4.252003 4.810779 0.000000 5 N 5.465032 3.912195 5.563046 2.833842 0.000000 6 N 5.943923 5.220168 6.197608 3.086113 1.360885 7 N 7.663967 5.380680 5.455526 4.404899 2.199195 8 N 2.570330 5.242459 7.478272 2.800292 4.351722 9 N 9.370150 12.654857 13.231388 9.026981 10.071099 10 C 7.233037 5.889236 6.086706 4.006801 2.089734 11 C 6.635423 4.070368 5.081819 3.734533 1.354276 12 C 4.104438 3.018320 5.821629 2.433372 1.447437 13 C 4.054970 2.885787 4.896916 1.409351 2.494917 14 C 2.863806 3.000311 5.914168 2.449350 3.858426 15 C 3.747708 3.839880 5.657022 2.942771 5.056274 16 C 1.755028 4.203598 7.209992 2.961657 4.265738 17 C 1.729957 6.299388 9.591011 5.024606 5.911618 18 C 2.560532 6.321364 8.852975 4.119048 5.311066 19 C 8.225815 11.552909 12.341643 8.007719 9.087301 20 C 4.004513 7.603454 9.555703 4.787631 5.995436 21 C 4.727955 8.692633 10.909891 6.118006 6.997986 22 C 6.104851 9.918684 11.709317 6.999237 7.893737 23 C 6.798168 10.192640 11.298871 6.795016 7.923728 24 C 6.321627 9.283318 9.994907 5.623567 7.048840 25 C 5.002689 7.963588 9.054706 4.488693 6.035524 26 C 5.279744 2.385424 3.633943 2.362646 3.010905 27 C 6.458664 3.638640 2.355013 2.656055 3.630705 28 C 7.625534 4.093233 1.347697 4.044753 4.643274 29 C 7.854692 3.629996 2.357000 4.958087 5.124635 30 C 6.921502 2.353771 3.618485 4.807720 4.703669 31 C 5.596847 1.365793 4.075408 3.691049 3.685538 32 H 8.016568 6.963628 6.739252 4.734594 3.132049 33 H 6.826763 3.470064 4.810660 4.205443 2.141393 34 H 4.202128 4.795780 5.765948 0.975187 3.145575 35 H 2.855724 2.270804 6.238122 3.366152 4.147039 36 H 2.465254 7.207861 10.669431 6.087066 6.833990 37 H 4.452838 8.700716 11.433550 6.627270 7.265740 38 H 6.804059 10.779225 12.754852 8.024008 8.747856 39 H 7.145623 9.726083 9.837272 5.799117 7.362938 40 H 4.941067 7.348390 8.050147 3.626406 5.529908 41 H 6.616487 4.527151 2.594898 2.261621 3.734123 42 H 8.889216 4.520054 2.593332 6.000573 6.088170 43 H 7.344439 2.558534 4.520390 5.773876 5.436095 44 H 4.163767 2.311438 6.126647 3.369034 2.081914 45 H 3.520160 3.836981 6.770620 2.741506 2.043093 46 H 4.241583 4.673804 5.549230 2.586728 5.150074 47 H 3.505775 4.421157 6.632068 3.931040 5.969820 48 H 4.639328 3.520959 4.927551 3.328840 5.260955 6 7 8 9 10 6 N 0.000000 7 N 2.273567 0.000000 8 N 4.403356 6.384372 0.000000 9 N 9.045065 11.108548 7.632528 0.000000 10 C 1.324944 1.364643 5.685120 9.784382 0.000000 11 C 2.218031 1.321884 5.634485 11.222507 2.093297 12 C 2.437676 3.611265 3.354555 9.980949 3.476931 13 C 3.306456 4.370183 2.976483 9.999098 4.269318 14 C 4.619812 5.880637 2.483811 10.054053 5.719485 15 C 5.734146 6.878022 3.188285 10.379088 6.743164 16 C 4.704517 6.417775 1.304179 8.896314 5.968021 17 C 6.000449 8.035214 2.312541 7.768044 7.324157 18 C 5.191830 7.327691 1.385070 6.863501 6.495242 19 C 8.125970 10.252688 6.502067 1.147266 8.953129 20 C 5.545085 7.789058 2.467513 5.391256 6.759729 21 C 6.463827 8.734702 3.743184 4.826472 7.641419 22 C 7.170072 9.430918 4.888687 3.501671 8.232016 23 C 7.075836 9.276290 5.102079 2.579607 8.028923 24 C 6.239310 8.384217 4.255473 3.505580 7.185276 25 C 5.420788 7.600581 2.871457 4.830633 6.508646 26 C 4.045692 4.310134 4.446156 11.351870 4.637212 27 C 4.405021 4.340376 5.229736 11.551245 4.717028 28 C 5.489213 4.905033 6.583342 12.876888 5.563643 29 C 6.186833 5.408924 7.244771 13.950851 6.264398 30 C 5.937226 5.380180 6.705964 13.796060 6.203887 31 C 4.935327 4.853520 5.367600 12.560588 5.441975 32 H 2.102948 2.154300 6.301385 9.460444 1.081130 33 H 3.245753 2.150440 6.130427 12.176237 3.153670 34 H 3.134393 4.867363 1.995467 8.149440 4.230610 35 H 5.116406 6.152226 3.325940 10.949861 6.165451 36 H 6.865523 8.930355 3.354232 7.721445 8.178327 37 H 6.851697 9.090267 4.085495 5.630194 8.063647 38 H 8.006660 10.255046 5.848839 3.482049 9.041493 39 H 6.485018 8.497662 4.893576 3.489704 7.296161 40 H 5.005029 7.063436 2.518838 5.645852 6.060567 41 H 4.182198 4.365135 4.992590 10.764476 4.486380 42 H 7.128964 6.124028 8.320427 14.956779 7.082145 43 H 6.732701 6.078938 7.453804 14.693408 6.985549 44 H 3.270487 3.999247 4.065976 10.908221 4.142470 45 H 2.509778 4.205008 2.734471 9.144433 3.752185 46 H 5.599941 6.859728 3.003791 9.651559 6.582480 47 H 6.637137 7.883505 3.487902 10.567081 7.713420 48 H 6.082133 6.879697 4.192171 11.337273 6.944389 11 12 13 14 15 11 C 0.000000 12 C 2.537121 0.000000 13 C 3.345896 1.560950 0.000000 14 C 4.789212 2.564301 1.573187 0.000000 15 C 5.858022 3.936740 2.566863 1.540606 0.000000 16 C 5.449286 2.972906 2.529598 1.507683 2.492833 17 C 7.218833 4.778013 4.830459 3.932113 4.708610 18 C 6.649568 4.362646 4.279968 3.685035 4.376798 19 C 10.279263 8.919319 8.930354 8.938271 9.293583 20 C 7.333345 5.325572 5.284925 4.945150 5.505551 21 C 8.338820 6.375719 6.536918 6.165142 6.803021 22 C 9.198118 7.447601 7.599829 7.362257 7.917160 23 C 9.170096 7.630829 7.630015 7.559506 7.963491 24 C 8.261064 6.775800 6.588215 6.604870 6.891926 25 C 7.299197 5.581377 5.333602 5.241393 5.581286 26 C 3.241135 2.519136 1.528210 2.548444 3.021217 27 C 3.593444 3.579890 2.542345 3.645727 3.699923 28 C 4.245720 4.715317 3.818028 4.796965 4.710445 29 C 4.587099 5.072323 4.360228 5.148783 5.158523 30 C 4.310218 4.386849 3.855367 4.439130 4.694335 31 C 3.646812 3.108956 2.564288 3.132989 3.654225 32 H 3.135962 4.463361 5.197004 6.620739 7.586794 33 H 1.080766 2.873415 3.534247 4.856691 5.870226 34 H 4.263438 2.627079 1.934583 2.543179 3.137659 35 H 4.936694 2.773456 2.175017 1.092673 2.162333 36 H 8.142500 5.735167 5.889337 4.969945 5.710908 37 H 8.608355 6.539927 6.834649 6.335685 7.085135 38 H 10.045771 8.312850 8.564433 8.296209 8.898635 39 H 8.485262 7.225767 6.923483 7.076702 7.228947 40 H 6.732264 5.088676 4.609860 4.610624 4.803376 41 H 3.858432 3.821783 2.738231 3.893412 3.849306 42 H 5.412473 6.117202 5.443433 6.201536 6.128218 43 H 4.982588 5.063087 4.699997 5.107249 5.406664 44 H 2.767581 1.091125 2.192198 2.837129 4.257039 45 H 3.325555 1.090241 2.185561 2.753665 4.193676 46 H 5.997672 4.216352 2.774330 2.168135 1.091676 47 H 6.827429 4.737628 3.522149 2.180244 1.093277 48 H 5.831652 4.259509 2.827646 2.177596 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446423 0.000000 18 C 2.239280 1.373351 0.000000 19 C 7.758365 6.634545 5.716254 0.000000 20 C 3.605401 2.543365 1.472370 4.244001 0.000000 21 C 4.739529 3.041931 2.509640 3.727705 1.405698 22 C 5.995655 4.422623 3.783492 2.459044 2.430286 23 C 6.342949 5.227046 4.283928 1.432344 2.811661 24 C 5.549624 4.957390 3.771782 2.460627 2.429781 25 C 4.163136 3.773813 2.491637 3.730148 1.405300 26 C 3.876197 6.263464 5.776113 10.311029 6.779726 27 C 4.903544 7.279157 6.600976 10.574763 7.415864 28 C 6.160180 8.572527 7.957175 11.920231 8.801560 29 C 6.600802 9.015119 8.588130 12.954919 9.583069 30 C 5.880994 8.222885 7.977960 12.750077 9.107287 31 C 4.529826 6.853107 6.613917 11.494416 7.765694 32 H 6.750169 7.919470 7.001098 8.723636 7.050749 33 H 5.728202 7.641512 7.203750 11.204127 8.037403 34 H 2.513181 4.260375 3.235709 7.105462 3.817595 35 H 2.123491 4.279264 4.344681 9.820712 5.712799 36 H 3.505940 1.079792 2.212362 6.627418 2.942560 37 H 4.850064 2.754092 2.735163 4.592679 2.164098 38 H 6.886488 5.087654 4.658357 2.677173 3.413849 39 H 6.188298 5.896195 4.641110 2.680406 3.412979 40 H 3.777073 4.040957 2.689354 4.604153 2.152939 41 H 4.935783 7.197778 6.344058 9.831031 6.973291 42 H 7.667037 10.083703 9.667034 13.976312 10.656358 43 H 6.514870 8.766136 8.664230 13.629493 9.868457 44 H 3.385863 5.125724 4.982911 9.831215 6.087264 45 H 2.561444 3.912136 3.503661 8.068661 4.427977 46 H 2.772796 4.832803 4.218169 8.602760 5.111738 47 H 2.706655 4.529066 4.431327 9.473198 5.616013 48 H 3.444910 5.739755 5.429824 10.267665 6.549939 21 22 23 24 25 21 C 0.000000 22 C 1.387758 0.000000 23 C 2.418521 1.405644 0.000000 24 C 2.792170 2.428760 1.404575 0.000000 25 C 2.418220 2.793750 2.419432 1.388829 0.000000 26 C 8.054773 9.094420 9.049802 7.935730 6.726001 27 C 8.748238 9.655228 9.412303 8.186768 7.103062 28 C 10.134665 11.043719 10.780668 9.536746 8.475888 29 C 10.877900 11.886860 11.752577 10.565275 9.422999 30 C 10.336794 11.445079 11.473357 10.380272 9.149678 31 C 8.973021 10.104014 10.189903 9.145569 7.883605 32 H 7.840226 8.258795 7.945421 7.155690 6.677115 33 H 9.073015 10.017448 10.045193 9.116959 8.074235 34 H 5.149278 6.027963 5.858718 4.726987 3.548362 35 H 6.822710 8.091802 8.418714 7.550807 6.174022 36 H 2.939690 4.264856 5.291779 5.297991 4.297775 37 H 1.084976 2.135750 3.396124 3.876859 3.406221 38 H 2.150581 1.084546 2.158894 3.410328 3.878255 39 H 3.876716 3.410625 2.158085 1.084559 2.150651 40 H 3.399136 3.877248 3.402130 2.146152 1.083515 41 H 8.323823 9.115881 8.740011 7.461696 6.480122 42 H 11.956877 12.955187 12.793535 11.587143 10.466418 43 H 11.049534 12.210387 12.324033 11.278951 10.015672 44 H 7.056191 8.206847 8.514190 7.729537 6.498582 45 H 5.379672 6.471891 6.760522 6.028271 4.840976 46 H 6.473712 7.459100 7.335841 6.169728 4.939649 47 H 6.822343 7.977125 8.128399 7.151763 5.838742 48 H 7.862307 8.963178 8.960296 7.837667 6.555495 26 27 28 29 30 26 C 0.000000 27 C 1.397998 0.000000 28 C 2.413108 1.389584 0.000000 29 C 2.832451 2.435899 1.389670 0.000000 30 C 2.450531 2.795529 2.389645 1.394592 0.000000 31 C 1.398301 2.385156 2.727729 2.398758 1.387516 32 H 5.612376 5.557791 6.377438 7.167454 7.210472 33 H 3.044015 3.476180 3.858676 3.892377 3.499756 34 H 3.210507 3.628358 5.017522 5.901068 5.656591 35 H 2.760817 4.045461 5.002316 5.054905 4.096506 36 H 7.316433 8.353755 9.641692 10.052915 9.215664 37 H 8.359174 9.191496 10.561698 11.189791 10.525055 38 H 10.073049 10.678196 12.067168 12.879716 12.392085 39 H 8.155995 8.222943 9.522686 10.645785 10.602289 40 H 5.905592 6.168363 7.522119 8.520297 8.338702 41 H 2.150446 1.081449 2.148978 3.409429 3.876811 42 H 3.915772 3.409221 2.147431 1.083646 2.170201 43 H 3.415504 3.878815 3.388971 2.170862 1.083973 44 H 2.733983 3.974200 4.903685 4.955484 4.025179 45 H 3.466033 4.490979 5.710610 6.128918 5.424417 46 H 3.342556 3.694517 4.799511 5.511989 5.283124 47 H 4.029744 4.760203 5.690973 6.022489 5.463302 48 H 2.684064 3.213274 3.975065 4.304503 3.919771 31 32 33 34 35 31 C 0.000000 32 H 6.483536 0.000000 33 H 3.046084 4.167449 0.000000 34 H 4.450328 4.857628 4.846545 0.000000 35 H 2.821540 7.141296 4.803836 3.538822 0.000000 36 H 7.849246 8.723320 8.573771 5.297114 5.226366 37 H 9.141522 8.331747 9.278924 5.689167 6.841205 38 H 11.037225 9.026556 10.870080 7.053820 8.964153 39 H 9.441965 7.172063 9.364679 4.997553 8.084593 40 H 7.128434 6.297393 7.466087 2.751404 5.625629 41 H 3.373404 5.183216 4.022286 3.191387 4.534318 42 H 3.394544 7.940465 4.654790 6.953843 6.063632 43 H 2.135922 8.011899 4.049679 6.574084 4.562538 44 H 2.792427 5.177682 2.741139 3.623894 2.604693 45 H 4.102086 4.599987 3.821209 2.525478 3.063884 46 H 4.281681 7.317387 6.163819 2.697770 3.063310 47 H 4.465209 8.552089 6.812293 3.957939 2.528339 48 H 3.114378 7.831577 5.679415 3.790949 2.480753 36 37 38 39 40 36 H 0.000000 37 H 2.319345 0.000000 38 H 4.727453 2.461983 0.000000 39 H 6.312305 4.961354 4.304713 0.000000 40 H 4.767063 4.301897 4.961762 2.477270 0.000000 41 H 8.273465 8.878222 10.160912 7.393875 5.499485 42 H 11.117488 12.273350 13.952439 11.627670 9.544814 43 H 9.708739 11.152884 13.124879 11.555134 9.248479 44 H 6.016460 7.077427 9.017291 8.238694 6.053882 45 H 4.817614 5.497497 7.297099 6.592416 4.522509 46 H 5.846459 6.912840 8.486309 6.391593 4.055676 47 H 5.425121 7.013946 8.910128 7.564744 5.174062 48 H 6.740243 8.146868 9.955298 8.097925 5.712375 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960189 2.535914 0.000000 44 H 4.462921 5.952444 4.499433 0.000000 45 H 4.571747 7.184527 6.068111 1.775096 0.000000 46 H 3.532698 6.474700 6.117394 4.771712 4.395202 47 H 4.927615 6.944428 6.044583 4.952144 4.849963 48 H 3.563934 5.207858 4.621851 4.450247 4.753651 46 47 48 46 H 0.000000 47 H 1.778624 0.000000 48 H 1.773143 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320772 0.0727499 0.0650926 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8299984016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7713522324 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000548 0.000233 -0.000355 Rot= 1.000000 -0.000001 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120221 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001883 0.000006288 -0.000021828 2 9 0.000001910 0.000001393 -0.000003267 3 9 0.000005318 -0.000000662 -0.000003344 4 8 0.000000240 0.000005510 0.000002995 5 7 0.000001112 0.000005912 -0.000007728 6 7 0.000002694 -0.000003233 -0.000009220 7 7 0.000004755 0.000002924 0.000000342 8 7 -0.000006886 0.000000254 0.000001021 9 7 0.027137445 -0.015857112 0.024748864 10 6 -0.000002156 0.000000745 -0.000001055 11 6 -0.000006795 0.000003790 0.000008695 12 6 -0.000005474 -0.000000755 0.000000883 13 6 0.000000864 -0.000012690 0.000004713 14 6 -0.000005278 -0.000000533 -0.000004412 15 6 -0.000000420 0.000003901 -0.000002837 16 6 -0.000022046 0.000008975 -0.000000345 17 6 0.000026290 -0.000000841 -0.000002848 18 6 -0.000037306 0.000006327 -0.000007253 19 6 -0.026547833 0.015514972 -0.024211680 20 6 0.000076311 -0.000039092 0.000069995 21 6 -0.000061990 0.000038623 -0.000128075 22 6 0.000403377 -0.000164419 -0.000155684 23 6 -0.000764117 0.000446581 -0.000701316 24 6 -0.000074439 -0.000029488 0.000460040 25 6 -0.000117901 0.000067053 -0.000039922 26 6 0.000013532 0.000001504 0.000003189 27 6 -0.000001543 -0.000000335 -0.000001384 28 6 -0.000004679 0.000001747 0.000003335 29 6 0.000001495 -0.000000178 -0.000000339 30 6 -0.000000708 -0.000000405 -0.000000090 31 6 -0.000001415 -0.000000265 0.000000913 32 1 -0.000000394 0.000000668 0.000000551 33 1 -0.000000672 0.000000183 0.000000692 34 1 -0.000007567 -0.000010162 0.000007496 35 1 0.000004288 0.000003229 -0.000002235 36 1 0.000002778 0.000001137 -0.000002283 37 1 -0.000010700 0.000004161 -0.000010681 38 1 -0.000008428 0.000000501 0.000017763 39 1 0.000015241 -0.000004150 -0.000010529 40 1 -0.000011408 0.000004343 -0.000005405 41 1 0.000000015 0.000000445 0.000001354 42 1 0.000000375 -0.000000019 -0.000000275 43 1 0.000000107 -0.000000110 -0.000000296 44 1 -0.000007516 -0.000009053 0.000001402 45 1 0.000009281 0.000003339 0.000001674 46 1 0.000003001 0.000002351 -0.000002857 47 1 0.000003355 -0.000002075 0.000004284 48 1 -0.000004230 -0.000001281 -0.000003012 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137445 RMS 0.004665081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040005013 RMS 0.002481837 Search for a local minimum. Step number 268 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312007 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 -0.00002 0.00000 -0.00002 -0.00002 3.31650 R2 3.26914 0.00002 0.00000 0.00003 0.00003 3.26917 R3 2.58097 -0.00000 0.00000 -0.00000 -0.00000 2.58097 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55921 -0.00000 0.00000 -0.00000 -0.00000 2.55921 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73527 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46455 R14 2.61740 0.00000 0.00000 0.00000 0.00000 2.61741 R15 2.16802 0.04001 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94977 -0.00000 0.00000 -0.00000 -0.00000 2.94977 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06026 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97289 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59526 -0.00001 0.00000 -0.00002 -0.00002 2.59524 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78238 0.00005 0.00000 0.00007 0.00007 2.78244 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65638 -0.00012 0.00000 -0.00014 -0.00014 2.65624 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62248 0.00012 0.00000 0.00015 0.00015 2.62263 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65426 -0.00034 0.00000 -0.00043 -0.00043 2.65383 R40 2.62451 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.64183 -0.00000 0.00000 -0.00000 -0.00000 2.64183 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86815 -0.00001 0.00000 -0.00001 -0.00001 1.86814 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91204 A4 2.10185 0.00000 0.00000 0.00001 0.00001 2.10186 A5 2.26488 -0.00000 0.00000 -0.00000 -0.00000 2.26488 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96725 0.00001 0.00000 0.00002 0.00002 1.96727 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14790 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90924 -0.00000 0.00000 -0.00000 -0.00000 1.90924 A17 1.85684 0.00000 0.00000 0.00000 0.00000 1.85685 A18 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A19 1.91592 -0.00000 0.00000 -0.00000 -0.00000 1.91592 A20 1.90116 0.00000 0.00000 0.00000 0.00000 1.90117 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A25 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A26 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92624 -0.00001 0.00000 -0.00001 -0.00001 1.92623 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91501 0.00000 0.00000 0.00001 0.00001 1.91501 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90212 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89432 -0.00000 0.00000 -0.00000 -0.00000 1.89432 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16306 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93160 0.00001 0.00000 0.00002 0.00002 1.93162 A43 2.11016 -0.00001 0.00000 -0.00001 -0.00001 2.11016 A44 2.24112 -0.00001 0.00000 -0.00001 -0.00001 2.24111 A45 1.98851 -0.00002 0.00000 -0.00002 -0.00002 1.98849 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21067 0.00001 0.00000 0.00001 0.00001 2.21068 A48 2.11819 0.00003 0.00000 0.00004 0.00004 2.11824 A49 2.09339 0.00004 0.00000 0.00005 0.00005 2.09344 A50 2.07160 -0.00007 0.00000 -0.00009 -0.00009 2.07151 A51 2.11035 -0.00002 0.00000 -0.00003 -0.00003 2.11032 A52 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A53 2.07635 0.00003 0.00000 0.00003 0.00003 2.07638 A54 2.09346 0.00007 0.00000 0.00009 0.00009 2.09355 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09969 0.00001 0.00000 0.00001 0.00001 2.09970 A59 2.08735 -0.00002 0.00000 -0.00002 -0.00002 2.08733 A60 2.09477 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08868 -0.00003 0.00000 -0.00004 -0.00004 2.08864 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10877 -0.00002 0.00000 -0.00003 -0.00003 2.10874 A64 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A65 2.09374 0.00002 0.00000 0.00003 0.00003 2.09377 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09294 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08229 0.00000 0.00000 0.00000 0.00000 2.08230 A82 2.05063 -0.00000 0.00000 -0.00000 -0.00000 2.05063 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13964 0.00000 0.00000 0.00001 0.00001 3.13964 A85 3.14454 -0.00001 0.00000 -0.00001 -0.00001 3.14453 D1 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D2 3.13269 -0.00000 0.00000 -0.00000 -0.00000 3.13268 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10976 -0.00000 0.00000 -0.00000 -0.00000 -3.10976 D5 1.16519 0.00000 0.00000 0.00001 0.00001 1.16520 D6 -0.95035 0.00001 0.00000 0.00001 0.00001 -0.95034 D7 -3.04904 0.00000 0.00000 0.00000 0.00000 -3.04904 D8 0.01100 -0.00000 0.00000 -0.00000 -0.00000 0.01100 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01337 0.00000 0.00000 0.00000 0.00000 -0.01337 D11 3.12863 0.00000 0.00000 0.00000 0.00000 3.12863 D12 -3.05257 -0.00000 0.00000 -0.00000 -0.00000 -3.05257 D13 0.08943 0.00000 0.00000 0.00000 0.00000 0.08943 D14 -1.58691 0.00001 0.00000 0.00001 0.00001 -1.58690 D15 2.55758 0.00001 0.00000 0.00001 0.00001 2.55759 D16 0.50655 0.00001 0.00000 0.00001 0.00001 0.50656 D17 1.44275 0.00001 0.00000 0.00001 0.00001 1.44276 D18 -0.69594 0.00001 0.00000 0.00001 0.00001 -0.69593 D19 -2.74698 0.00001 0.00000 0.00001 0.00001 -2.74697 D20 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00555 D21 3.12869 -0.00000 0.00000 -0.00000 -0.00000 3.12869 D22 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D23 -3.13620 0.00000 0.00000 0.00000 0.00000 -3.13620 D24 0.00917 -0.00000 0.00000 -0.00000 -0.00000 0.00917 D25 -3.13286 -0.00000 0.00000 -0.00000 -0.00000 -3.13286 D26 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D27 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D28 0.01296 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-0.00000 -0.00000 -3.11252 D47 -1.04643 -0.00000 0.00000 -0.00000 -0.00000 -1.04644 D48 -0.03468 0.00000 0.00000 0.00000 0.00000 -0.03468 D49 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 D51 -1.06392 0.00000 0.00000 0.00000 0.00000 -1.06392 D52 -2.13105 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04662 0.00000 0.00000 0.00000 0.00000 1.04662 D54 0.99796 -0.00001 0.00000 -0.00001 -0.00001 0.99796 D55 3.09690 -0.00001 0.00000 -0.00001 -0.00001 3.09689 D56 -1.08940 -0.00001 0.00000 -0.00001 -0.00001 -1.08941 D57 -1.13617 0.00000 0.00000 0.00000 0.00000 -1.13617 D58 0.96277 -0.00000 0.00000 -0.00000 -0.00000 0.96276 D59 3.05965 -0.00000 0.00000 -0.00000 -0.00000 3.05965 D60 3.07463 -0.00000 0.00000 -0.00000 -0.00000 3.07463 D61 -1.10962 -0.00000 0.00000 -0.00001 -0.00001 -1.10963 D62 0.98726 -0.00000 0.00000 -0.00000 -0.00000 0.98726 D63 2.35497 0.00000 0.00000 0.00000 0.00000 2.35497 D64 -0.79601 0.00000 0.00000 0.00000 0.00000 -0.79601 D65 -1.78708 0.00000 0.00000 0.00000 0.00000 -1.78708 D66 1.34512 0.00000 0.00000 0.00000 0.00000 1.34513 D67 0.29369 0.00000 0.00000 0.00000 0.00000 0.29369 D68 -2.85730 0.00000 0.00000 0.00000 0.00000 -2.85729 D69 -0.01298 -0.00000 0.00000 -0.00000 -0.00000 -0.01298 D70 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D71 3.10196 0.00000 0.00000 0.00000 0.00000 3.10197 D72 -0.02831 0.00000 0.00000 0.00000 0.00000 -0.02831 D73 2.87899 0.00001 0.00000 0.00001 0.00001 2.87900 D74 -0.26317 0.00001 0.00000 0.00001 0.00001 -0.26316 D75 -0.27447 0.00001 0.00000 0.00001 0.00001 -0.27446 D76 2.86655 0.00001 0.00000 0.00001 0.00001 2.86656 D77 3.12889 0.00000 0.00000 0.00000 0.00000 3.12890 D78 -0.03390 0.00000 0.00000 0.00000 0.00000 -0.03390 D79 -0.01214 0.00000 0.00000 0.00000 0.00000 -0.01214 D80 3.10825 0.00000 0.00000 0.00000 0.00000 3.10825 D81 -3.13209 -0.00000 0.00000 -0.00000 -0.00000 -3.13209 D82 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D83 0.00895 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-0.00000 -3.10846 D102 0.02077 -0.00000 0.00000 -0.00000 -0.00000 0.02077 D103 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02593 0.00000 0.00000 0.00000 0.00000 -0.02593 D106 3.10591 0.00000 0.00000 0.00000 0.00000 3.10591 D107 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D108 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D109 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D110 0.00232 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D111 0.01289 -0.00000 0.00000 -0.00000 -0.00000 0.01289 D112 -3.12683 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00156 D116 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13355 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D122 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032643 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.381602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012811 7.923813 6.659203 2 9 0 -2.049390 10.793485 2.835325 3 9 0 2.376305 9.526500 -0.064960 4 8 0 1.080685 8.396588 4.428170 5 7 0 1.117071 11.148102 5.105351 6 7 0 2.114456 10.853709 5.983166 7 7 0 2.782671 12.458435 4.517747 8 7 0 -0.512444 7.355150 6.482140 9 7 0 3.796585 4.317182 12.037983 10 6 0 3.082625 11.667670 5.588713 11 6 0 1.542050 12.097669 4.238300 12 6 0 -0.119711 10.396320 5.122013 13 6 0 -0.069471 9.166415 4.162133 14 6 0 -1.365106 8.293287 4.346213 15 6 0 -1.340774 7.064645 3.417068 16 6 0 -1.496185 7.844662 5.779621 17 6 0 -2.218578 7.247955 8.039497 18 6 0 -0.891834 7.016714 7.770530 19 6 0 3.000520 4.782534 11.311788 20 6 0 0.106965 6.452346 8.693495 21 6 0 -0.131488 6.384240 10.077068 22 6 0 0.810415 5.836695 10.936782 23 6 0 2.025563 5.348087 10.426993 24 6 0 2.278367 5.421114 9.047518 25 6 0 1.327933 5.967447 8.194725 26 6 0 0.044795 9.657172 2.719381 27 6 0 1.171920 9.350884 1.951155 28 6 0 1.279524 9.837260 0.653926 29 6 0 0.299761 10.633070 0.072608 30 6 0 -0.829600 10.947053 0.828151 31 6 0 -0.934054 10.457488 2.122222 32 1 0 4.037456 11.697493 6.094923 33 1 0 0.921218 12.481499 3.441244 34 1 0 0.968408 8.013209 5.317787 35 1 0 -2.228932 8.914757 4.098195 36 1 0 -2.764982 7.040708 8.947482 37 1 0 -1.053132 6.780092 10.490656 38 1 0 0.618982 5.791405 12.003351 39 1 0 3.217134 5.047552 8.653231 40 1 0 1.521620 6.018003 7.129859 41 1 0 1.961583 8.745340 2.374570 42 1 0 0.425813 10.993706 -0.941464 43 1 0 -1.628464 11.563369 0.431960 44 1 0 -0.946999 11.053797 4.850219 45 1 0 -0.259901 10.057420 6.148716 46 1 0 -0.444048 6.473196 3.611555 47 1 0 -2.222125 6.439441 3.583178 48 1 0 -1.329760 7.378332 2.370474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877011 0.000000 3 F 8.765019 5.440928 0.000000 4 O 4.685909 4.252017 4.810774 0.000000 5 N 5.465018 3.912192 5.563037 2.833854 0.000000 6 N 5.943920 5.220168 6.197571 3.086121 1.360884 7 N 7.663957 5.380653 5.455510 4.404927 2.199198 8 N 2.570324 5.242482 7.478245 2.800259 4.351707 9 N 9.397177 12.680964 13.252752 9.051349 10.094684 10 C 7.233033 5.889221 6.086667 4.006819 2.089735 11 C 6.635405 4.070341 5.081825 3.734555 1.354275 12 C 4.104421 3.018335 5.821631 2.433371 1.447441 13 C 4.054956 2.885803 4.896918 1.409350 2.494920 14 C 2.863803 3.000336 5.914171 2.449343 3.858427 15 C 3.747709 3.839897 5.657024 2.942765 5.056276 16 C 1.755017 4.203626 7.209985 2.961639 4.265731 17 C 1.729971 6.299429 9.590982 5.024558 5.911591 18 C 2.560551 6.321407 8.852947 4.119012 5.311050 19 C 8.226441 11.553508 12.342012 8.008205 9.087777 20 C 4.004568 7.603520 9.555672 4.787610 5.995434 21 C 4.728013 8.692677 10.909792 6.117921 6.997946 22 C 6.104982 9.918763 11.709185 6.999152 7.893711 23 C 6.798222 10.192694 11.298815 6.795000 7.923724 24 C 6.321717 9.283490 9.995050 5.623723 7.048948 25 C 5.002725 7.963675 9.054741 4.488741 6.035551 26 C 5.279742 2.385427 3.633948 2.362646 3.010897 27 C 6.458655 3.638640 2.355017 2.656051 3.630696 28 C 7.625535 4.093231 1.347701 4.044748 4.643262 29 C 7.854708 3.629993 2.357002 4.958086 5.124622 30 C 6.921528 2.353767 3.618487 4.807722 4.703657 31 C 5.596868 1.365791 4.075412 3.691054 3.685529 32 H 8.016567 6.963614 6.739199 4.734610 3.132049 33 H 6.826737 3.470021 4.810694 4.205466 2.141391 34 H 4.202082 4.795796 5.765951 0.975195 3.145598 35 H 2.855730 2.270836 6.238134 3.366148 4.147039 36 H 2.465262 7.207903 10.669401 6.087015 6.833959 37 H 4.452917 8.700801 11.433496 6.627215 7.265728 38 H 6.804190 10.779319 12.754735 8.023934 8.747840 39 H 7.145715 9.726256 9.837419 5.799276 7.363045 40 H 4.941123 7.348494 8.050184 3.626461 5.529938 41 H 6.616463 4.527152 2.594901 2.261610 3.734117 42 H 8.889236 4.520050 2.593333 6.000571 6.088156 43 H 7.344477 2.558528 4.520392 5.773880 5.436083 44 H 4.163749 2.311456 6.126661 3.369034 2.081915 45 H 3.520140 3.837007 6.770615 2.741498 2.043099 46 H 4.241579 4.673816 5.549218 2.586718 5.150075 47 H 3.505777 4.421179 6.632074 3.931030 5.969818 48 H 4.639333 3.520970 4.927564 3.328845 5.260960 6 7 8 9 10 6 N 0.000000 7 N 2.273567 0.000000 8 N 4.403351 6.384367 0.000000 9 N 9.067334 11.129329 7.659267 0.000000 10 C 1.324944 1.364642 5.685118 9.804719 0.000000 11 C 2.218027 1.321887 5.634470 11.245175 2.093295 12 C 2.437682 3.611271 3.354534 10.006194 3.476938 13 C 3.306458 4.370192 2.976464 10.024493 4.269323 14 C 4.619819 5.880641 2.483811 10.080466 5.719491 15 C 5.734151 6.878028 3.188290 10.404864 6.743170 16 C 4.704522 6.417775 1.304186 8.923207 5.968026 17 C 6.000429 8.035192 2.312519 7.794839 7.324137 18 C 5.191819 7.327681 1.385072 6.890566 6.495233 19 C 8.126407 10.253092 6.502674 1.173725 8.953515 20 C 5.545079 7.789055 2.467553 5.418285 6.759722 21 C 6.463780 8.734656 3.743167 4.852594 7.641367 22 C 7.170025 9.430866 4.888711 3.526865 8.231953 23 C 7.075830 9.276283 5.102121 2.606640 8.028914 24 C 6.239407 8.384332 4.255617 3.530798 7.185376 25 C 5.420809 7.600615 2.871524 4.856774 6.508670 26 C 4.045676 4.310123 4.446141 11.376632 4.637195 27 C 4.404995 4.340368 5.229709 11.574589 4.717003 28 C 5.489179 4.905010 6.583320 12.899753 5.563604 29 C 6.186800 5.408887 7.244759 13.974563 6.264354 30 C 5.937202 5.380140 6.705963 13.820894 6.203849 31 C 4.935312 4.853492 5.367601 12.585890 5.441949 32 H 2.102948 2.154299 6.301387 9.478764 1.081130 33 H 3.245748 2.150441 6.130407 12.199496 3.153667 34 H 3.134422 4.867407 1.995415 8.174364 4.230651 35 H 5.116413 6.152223 3.325943 10.976556 6.165454 36 H 6.865498 8.930329 3.354209 7.747448 8.178302 37 H 6.851674 9.090248 4.085491 5.655078 8.063620 38 H 8.006622 10.255004 5.848863 3.503097 9.041439 39 H 6.485107 8.497774 4.893710 3.510805 7.296255 40 H 5.005039 7.063465 2.518912 5.670797 6.060579 41 H 4.182172 4.365142 4.992551 10.786907 4.486364 42 H 7.128929 6.123986 8.320416 14.980124 7.082096 43 H 6.732679 6.078891 7.453811 14.718633 6.985509 44 H 3.270491 3.999248 4.065956 10.933779 4.142473 45 H 2.509792 4.205018 2.734449 9.169999 3.752199 46 H 5.599945 6.859737 3.003794 9.676572 6.582488 47 H 6.637142 7.883508 3.487909 10.593044 7.713425 48 H 6.082140 6.879704 4.192176 11.362693 6.944396 11 12 13 14 15 11 C 0.000000 12 C 2.537122 0.000000 13 C 3.345901 1.560949 0.000000 14 C 4.789208 2.564297 1.573184 0.000000 15 C 5.858022 3.936736 2.566860 1.540605 0.000000 16 C 5.449276 2.972892 2.529587 1.507682 2.492837 17 C 7.218805 4.777986 4.830434 3.932109 4.708608 18 C 6.649552 4.362631 4.279956 3.685048 4.376812 19 C 10.279716 8.919851 8.930891 8.938865 9.294164 20 C 7.333342 5.325580 5.284936 4.945192 5.505593 21 C 8.338777 6.375695 6.536880 6.165142 6.803009 22 C 9.198083 7.447607 7.599809 7.362291 7.917170 23 C 9.170090 7.630836 7.630023 7.559545 7.963532 24 C 8.261181 6.775915 6.588368 6.605039 6.892122 25 C 7.299230 5.581410 5.333660 5.241472 5.581384 26 C 3.241128 2.519135 1.528212 2.548447 3.021218 27 C 3.593447 3.579887 2.542342 3.645725 3.699921 28 C 4.245716 4.715317 3.818028 4.796968 4.710447 29 C 4.587082 5.072327 4.360232 5.148793 5.158529 30 C 4.310192 4.386856 3.855373 4.439144 4.694345 31 C 3.646789 3.108962 2.564296 3.133003 3.654234 32 H 3.135960 4.463367 5.197008 6.620746 7.586801 33 H 1.080766 2.873411 3.534251 4.856682 5.870221 34 H 4.263469 2.627080 1.934583 2.543165 3.137647 35 H 4.936686 2.773454 2.175016 1.092673 2.162330 36 H 8.142467 5.735137 5.889310 4.969938 5.710904 37 H 8.608342 6.539931 6.834642 6.335714 7.085151 38 H 10.045747 8.312864 8.564424 8.296251 8.898654 39 H 8.485380 7.225881 6.923638 7.076872 7.229149 40 H 6.732300 5.088720 4.609931 4.610726 4.803497 41 H 3.858446 3.821775 2.738223 3.893403 3.849299 42 H 5.412456 6.117207 5.443437 6.201547 6.128225 43 H 4.982556 5.063096 4.700005 5.107267 5.406677 44 H 2.767576 1.091125 2.192198 2.837120 4.257031 45 H 3.325558 1.090240 2.185558 2.753662 4.193672 46 H 5.997674 4.216347 2.774324 2.168134 1.091676 47 H 6.827426 4.737621 3.522144 2.180241 1.093276 48 H 5.831656 4.259512 2.827651 2.177599 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446416 0.000000 18 C 2.239299 1.373341 0.000000 19 C 7.758985 6.635147 5.716860 0.000000 20 C 3.605454 2.543395 1.472405 4.244572 0.000000 21 C 4.739545 3.041981 2.509635 3.728200 1.405622 22 C 5.995719 4.422750 3.783549 2.459359 2.430268 23 C 6.343001 5.227080 4.283960 1.432918 2.811657 24 C 5.549772 4.957415 3.771844 2.460937 2.429764 25 C 4.163208 3.773796 2.491639 3.730637 1.405226 26 C 3.876193 6.263450 5.776106 10.311540 6.779735 27 C 4.903533 7.279127 6.600951 10.575209 7.415848 28 C 6.160175 8.572507 7.957156 11.920659 8.801546 29 C 6.600806 9.015118 8.588128 12.955386 9.583075 30 C 5.881005 8.222900 7.977974 12.750598 9.107315 31 C 4.529836 6.853119 6.613932 11.494960 7.765727 32 H 6.750178 7.919452 7.001089 8.723965 7.050738 33 H 5.728184 7.641480 7.203732 11.204598 8.037402 34 H 2.513149 4.260305 3.235653 7.105968 3.817563 35 H 2.123491 4.279275 4.344703 9.821321 5.712851 36 H 3.505928 1.079790 2.212346 6.627995 2.942578 37 H 4.850098 2.754150 2.735158 4.593103 2.164031 38 H 6.886553 5.087772 4.658403 2.677275 3.413817 39 H 6.188443 5.896220 4.641161 2.680500 3.412948 40 H 3.777165 4.040954 2.689358 4.604569 2.152873 41 H 4.935763 7.197729 6.344015 9.831433 6.973252 42 H 7.667042 10.083705 9.667032 13.976765 10.656363 43 H 6.514888 8.766165 8.664255 13.630036 9.868498 44 H 3.385844 5.125704 4.982901 9.831761 6.087279 45 H 2.561430 3.912104 3.503643 8.069206 4.427985 46 H 2.772801 4.832792 4.218175 8.603312 5.111767 47 H 2.706658 4.529071 4.431347 9.473794 5.616063 48 H 3.444916 5.739757 5.429839 10.268232 6.549979 21 22 23 24 25 21 C 0.000000 22 C 1.387838 0.000000 23 C 2.418456 1.405421 0.000000 24 C 2.791950 2.428355 1.404348 0.000000 25 C 2.418025 2.793528 2.419362 1.388906 0.000000 26 C 8.054732 9.094387 9.049802 7.935889 6.726061 27 C 8.748161 9.655138 9.412274 8.186921 7.103108 28 C 10.134590 11.043628 10.780634 9.536897 8.475933 29 C 10.877856 11.886810 11.752562 10.565433 9.423054 30 C 10.336783 11.445078 11.473366 10.380435 9.149745 31 C 8.973017 10.104027 10.189923 9.145733 7.883676 32 H 7.840168 8.258713 7.945407 7.155776 6.677133 33 H 9.072977 10.017424 10.045189 9.117082 8.074271 34 H 5.149181 6.027875 5.858706 4.727138 3.548404 35 H 6.822735 8.091870 8.418761 7.550965 6.174097 36 H 2.939763 4.265024 5.291809 5.297968 4.297731 37 H 1.084980 2.135845 3.396035 3.876642 3.406048 38 H 2.150634 1.084559 2.158681 3.409930 3.878045 39 H 3.876509 3.410227 2.157868 1.084571 2.150701 40 H 3.398962 3.877028 3.402034 2.146242 1.083518 41 H 8.323714 9.115749 8.739962 7.461840 6.480154 42 H 11.956831 12.955131 12.793515 11.587299 10.466472 43 H 11.049545 12.210414 12.324055 11.279116 10.015745 44 H 7.056187 8.206882 8.514203 7.729645 6.498615 45 H 5.379655 6.471914 6.760533 6.028365 4.840996 46 H 6.473675 7.459072 7.335873 6.169936 4.939751 47 H 6.822347 7.977160 8.128450 7.151952 5.838840 48 H 7.862294 8.963182 8.960334 7.837869 6.555595 26 27 28 29 30 26 C 0.000000 27 C 1.397997 0.000000 28 C 2.413109 1.389584 0.000000 29 C 2.832454 2.435899 1.389669 0.000000 30 C 2.450533 2.795528 2.389644 1.394592 0.000000 31 C 1.398303 2.385155 2.727729 2.398759 1.387517 32 H 5.612356 5.557760 6.377390 7.167401 7.210429 33 H 3.044015 3.476201 3.858695 3.892378 3.499735 34 H 3.210512 3.628361 5.017525 5.901073 5.656598 35 H 2.760823 4.045465 5.002327 5.054923 4.096529 36 H 7.316417 8.353724 9.641671 10.052915 9.215680 37 H 8.359171 9.191458 10.561667 11.189794 10.525090 38 H 10.073030 10.678121 12.067092 12.879684 12.392102 39 H 8.156157 8.223101 9.522842 10.645946 10.602454 40 H 5.905665 6.168416 7.522170 8.520362 8.338782 41 H 2.150444 1.081449 2.148979 3.409429 3.876810 42 H 3.915775 3.409221 2.147431 1.083646 2.170202 43 H 3.415506 3.878814 3.388970 2.170862 1.083973 44 H 2.733987 3.974205 4.903697 4.955501 4.025197 45 H 3.466031 4.490971 5.710605 6.128921 5.424427 46 H 3.342551 3.694505 4.799500 5.511983 5.283123 47 H 4.029747 4.760204 5.690979 6.022503 5.463320 48 H 2.684073 3.213284 3.975076 4.304515 3.919782 31 32 33 34 35 31 C 0.000000 32 H 6.483509 0.000000 33 H 3.046059 4.167447 0.000000 34 H 4.450337 4.857669 4.846571 0.000000 35 H 2.821560 7.141301 4.803820 3.538810 0.000000 36 H 7.849258 8.723297 8.573735 5.297041 5.226374 37 H 9.141559 8.331710 9.278917 5.689092 6.841261 38 H 11.037254 9.026481 10.870068 7.053742 8.964231 39 H 9.442132 7.172139 9.364806 4.997707 8.084755 40 H 7.128520 6.297391 7.466133 2.751453 5.625728 41 H 3.373402 5.183192 4.022317 3.191385 4.534314 42 H 3.394546 7.940405 4.654792 6.953848 6.063652 43 H 2.135922 8.011854 4.049647 6.574093 4.562564 44 H 2.792440 5.177686 2.741127 3.623890 2.604686 45 H 4.102096 4.600002 3.821205 2.525467 3.063886 46 H 4.281682 7.317396 6.163819 2.697758 3.063307 47 H 4.465224 8.552095 6.812284 3.957918 2.528335 48 H 3.114388 7.831583 5.679416 3.790950 2.480753 36 37 38 39 40 36 H 0.000000 37 H 2.319426 0.000000 38 H 4.727612 2.462055 0.000000 39 H 6.312287 4.961149 4.304302 0.000000 40 H 4.767037 4.301754 4.961555 2.477338 0.000000 41 H 8.273413 8.878151 10.160794 7.394026 5.499519 42 H 11.117492 12.273353 13.952401 11.627828 9.544877 43 H 9.708772 11.152942 13.124926 11.555302 9.248566 44 H 6.016437 7.077454 9.017337 8.238804 6.053930 45 H 4.817579 5.497503 7.297128 6.592507 4.522538 46 H 5.846446 6.912828 8.486290 6.391808 4.055800 47 H 5.425124 7.013974 8.910171 7.564940 5.174184 48 H 6.740244 8.146887 9.955313 8.098136 5.712496 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462921 5.952463 4.499453 0.000000 45 H 4.571730 7.184531 6.068125 1.775096 0.000000 46 H 3.532681 6.474694 6.117396 4.771704 4.395197 47 H 4.927608 6.944444 6.044605 4.952133 4.849956 48 H 3.563940 5.207869 4.621861 4.450246 4.753653 46 47 48 46 H 0.000000 47 H 1.778624 0.000000 48 H 1.773144 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319356 0.0726975 0.0650417 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9579461951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.8993142036 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000521 -0.000241 0.000368 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157220 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000289 -0.000009205 0.000010693 2 9 -0.000000870 -0.000000540 0.000001841 3 9 -0.000002198 0.000001036 0.000002410 4 8 -0.000004444 -0.000004031 0.000016040 5 7 -0.000005446 0.000003040 -0.000008405 6 7 0.000004049 -0.000007719 -0.000004574 7 7 -0.000003526 -0.000001250 0.000000015 8 7 0.000001137 -0.000010628 -0.000004352 9 7 -0.015867642 0.009273905 -0.014472259 10 6 0.000000408 0.000000037 0.000001328 11 6 -0.000003438 0.000009730 0.000004339 12 6 0.000000778 0.000003557 -0.000001011 13 6 0.000005510 -0.000003602 0.000002419 14 6 -0.000006231 0.000003425 -0.000007348 15 6 -0.000002069 -0.000001778 -0.000000107 16 6 0.000009455 -0.000000103 0.000001195 17 6 -0.000012350 0.000011064 0.000004662 18 6 0.000021234 -0.000008228 0.000002606 19 6 0.015522333 -0.009072429 0.014159191 20 6 -0.000044193 0.000025340 -0.000040564 21 6 0.000030431 -0.000035460 0.000072683 22 6 -0.000235967 0.000097687 0.000091282 23 6 0.000446554 -0.000261439 0.000410359 24 6 0.000043390 0.000017219 -0.000268677 25 6 0.000075288 -0.000024465 0.000025458 26 6 0.000010369 0.000000978 0.000000091 27 6 -0.000000086 -0.000002270 -0.000000015 28 6 0.000003541 -0.000000260 -0.000001550 29 6 -0.000000182 0.000000387 0.000000325 30 6 0.000000232 -0.000000785 -0.000000468 31 6 0.000001077 -0.000000529 -0.000000926 32 1 -0.000000718 0.000000601 0.000000600 33 1 -0.000000529 0.000000793 0.000000428 34 1 0.000000743 -0.000000426 -0.000007584 35 1 0.000003647 0.000004682 -0.000001965 36 1 -0.000001552 0.000002238 0.000001716 37 1 0.000004465 -0.000005922 0.000006047 38 1 0.000004038 -0.000000756 -0.000010452 39 1 -0.000008642 0.000003324 0.000006609 40 1 0.000006524 -0.000003802 0.000003304 41 1 0.000000890 0.000000806 -0.000000199 42 1 0.000000341 -0.000000093 0.000000125 43 1 0.000000298 -0.000000181 -0.000000127 44 1 -0.000008224 -0.000009407 0.000000914 45 1 0.000010354 0.000006036 0.000003930 46 1 0.000003036 0.000002596 -0.000003839 47 1 0.000002969 -0.000003563 0.000002487 48 1 -0.000004496 0.000000389 0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867642 RMS 0.002727909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023392950 RMS 0.001451257 Search for a local minimum. Step number 269 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311986 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00001 0.00000 0.00002 0.00002 3.31652 R2 3.26917 -0.00001 0.00000 -0.00003 -0.00003 3.26914 R3 2.58097 0.00000 0.00000 0.00000 0.00000 2.58098 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55921 0.00000 0.00000 0.00000 0.00000 2.55921 R9 2.73527 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57880 0.00000 0.00000 0.00000 0.00000 2.57880 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.46455 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94977 0.00000 0.00000 0.00000 0.00000 2.94977 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R21 2.97289 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59524 0.00001 0.00000 0.00002 0.00002 2.59526 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78244 -0.00003 0.00000 -0.00007 -0.00007 2.78238 R32 2.70782 -0.00051 0.00000 -0.00109 -0.00109 2.70674 R33 2.65624 0.00007 0.00000 0.00015 0.00015 2.65639 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62263 -0.00007 0.00000 -0.00015 -0.00015 2.62248 R36 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65383 0.00020 0.00000 0.00043 0.00043 2.65426 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62451 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64183 0.00000 0.00000 0.00000 0.00000 2.64183 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62610 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86814 0.00000 0.00000 0.00001 0.00001 1.86814 A3 1.91204 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A5 2.26488 0.00000 0.00000 0.00000 0.00000 2.26488 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96727 -0.00001 0.00000 -0.00001 -0.00001 1.96725 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01420 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14790 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90924 0.00000 0.00000 0.00000 0.00000 1.90924 A17 1.85685 -0.00000 0.00000 -0.00000 -0.00000 1.85684 A18 1.92410 -0.00000 0.00000 -0.00000 -0.00000 1.92410 A19 1.91592 0.00000 0.00000 0.00000 0.00000 1.91592 A20 1.90117 0.00000 0.00000 0.00000 0.00000 1.90117 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92502 0.00000 0.00000 0.00000 0.00000 1.92503 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A25 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A26 1.92866 -0.00000 0.00000 -0.00001 -0.00001 1.92866 A27 1.93804 -0.00000 0.00000 -0.00000 -0.00000 1.93804 A28 1.92623 0.00000 0.00000 0.00001 0.00001 1.92624 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91501 -0.00000 0.00000 -0.00001 -0.00001 1.91501 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A34 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90212 A37 1.89432 0.00000 0.00000 0.00000 0.00000 1.89432 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16306 A42 1.93162 -0.00001 0.00000 -0.00002 -0.00002 1.93160 A43 2.11016 0.00000 0.00000 0.00001 0.00001 2.11016 A44 2.24111 0.00000 0.00000 0.00001 0.00001 2.24112 A45 1.98849 0.00001 0.00000 0.00002 0.00002 1.98851 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21068 -0.00001 0.00000 -0.00001 -0.00001 2.21067 A48 2.11824 -0.00002 0.00000 -0.00004 -0.00004 2.11820 A49 2.09344 -0.00002 0.00000 -0.00005 -0.00005 2.09339 A50 2.07151 0.00004 0.00000 0.00009 0.00009 2.07160 A51 2.11032 0.00001 0.00000 0.00003 0.00003 2.11035 A52 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A53 2.07638 -0.00002 0.00000 -0.00003 -0.00003 2.07635 A54 2.09355 -0.00004 0.00000 -0.00009 -0.00009 2.09346 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09970 -0.00000 0.00000 -0.00001 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0.00000 -0.00000 -0.00000 2.12499 A78 2.07922 -0.00000 0.00000 -0.00000 -0.00000 2.07922 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13964 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14453 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D2 3.13268 -0.00000 0.00000 -0.00000 -0.00000 3.13268 D3 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D4 -3.10976 -0.00000 0.00000 -0.00000 -0.00000 -3.10976 D5 1.16520 0.00000 0.00000 0.00000 0.00000 1.16520 D6 -0.95034 0.00000 0.00000 0.00000 0.00000 -0.95034 D7 -3.04904 0.00000 0.00000 0.00001 0.00001 -3.04903 D8 0.01100 -0.00000 0.00000 -0.00000 -0.00000 0.01100 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01337 0.00000 0.00000 0.00000 0.00000 -0.01337 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-1.04644 D48 -0.03468 0.00000 0.00000 0.00000 0.00000 -0.03468 D49 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 D51 -1.06392 0.00000 0.00000 0.00000 0.00000 -1.06392 D52 -2.13104 -0.00000 0.00000 -0.00000 -0.00000 -2.13104 D53 1.04662 -0.00000 0.00000 -0.00000 -0.00000 1.04662 D54 0.99796 -0.00000 0.00000 -0.00000 -0.00000 0.99795 D55 3.09689 -0.00000 0.00000 -0.00000 -0.00000 3.09689 D56 -1.08941 -0.00000 0.00000 -0.00000 -0.00000 -1.08941 D57 -1.13617 -0.00001 0.00000 -0.00001 -0.00001 -1.13618 D58 0.96276 -0.00000 0.00000 -0.00001 -0.00001 0.96275 D59 3.05965 -0.00001 0.00000 -0.00001 -0.00001 3.05964 D60 3.07463 -0.00000 0.00000 -0.00001 -0.00001 3.07462 D61 -1.10963 -0.00000 0.00000 -0.00001 -0.00001 -1.10963 D62 0.98726 -0.00000 0.00000 -0.00001 -0.00001 0.98725 D63 2.35497 0.00000 0.00000 0.00000 0.00000 2.35498 D64 -0.79601 0.00000 0.00000 0.00000 0.00000 -0.79601 D65 -1.78708 0.00000 0.00000 0.00001 0.00001 -1.78707 D66 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0.02077 D103 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02593 0.00000 0.00000 0.00000 0.00000 -0.02593 D106 3.10591 0.00000 0.00000 0.00000 0.00000 3.10591 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D109 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D110 0.00232 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D111 0.01289 0.00000 0.00000 0.00000 0.00000 0.01289 D112 -3.12683 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D113 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D116 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13355 0.00000 0.00000 0.00000 0.00000 3.13355 D122 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032666 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.632824D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012264 7.923368 6.659821 2 9 0 -2.049303 10.793105 2.835924 3 9 0 2.376203 9.526416 -0.064777 4 8 0 1.081063 8.396413 4.428474 5 7 0 1.117319 11.147940 5.105642 6 7 0 2.114817 10.853602 5.983351 7 7 0 2.782760 12.458401 4.517888 8 7 0 -0.511870 7.354852 6.482580 9 7 0 3.779299 4.327804 12.021382 10 6 0 3.082885 11.667640 5.588809 11 6 0 1.542138 12.097553 4.238562 12 6 0 -0.119402 10.396067 5.122425 13 6 0 -0.069166 9.166167 4.162536 14 6 0 -1.364736 8.292959 4.346720 15 6 0 -1.340407 7.064321 3.417568 16 6 0 -1.495681 7.844313 5.780135 17 6 0 -2.217921 7.247551 8.040053 18 6 0 -0.891173 7.016390 7.770986 19 6 0 3.001117 4.782633 11.311604 20 6 0 0.107691 6.452082 8.693862 21 6 0 -0.130753 6.383942 10.077513 22 6 0 0.811119 5.836492 10.937192 23 6 0 2.026464 5.347914 10.427230 24 6 0 2.279244 5.421004 9.047523 25 6 0 1.328714 5.967279 8.194925 26 6 0 0.044944 9.656931 2.719776 27 6 0 1.172019 9.350716 1.951446 28 6 0 1.279471 9.837103 0.654209 29 6 0 0.299602 10.632852 0.072984 30 6 0 -0.829710 10.946759 0.828632 31 6 0 -0.934011 10.457184 2.122711 32 1 0 4.037767 11.697523 6.094920 33 1 0 0.921196 12.481353 3.441578 34 1 0 0.968890 8.013023 5.318091 35 1 0 -2.228618 8.914381 4.098776 36 1 0 -2.764257 7.040268 8.948074 37 1 0 -1.052415 6.779722 10.491118 38 1 0 0.619723 5.791169 12.003754 39 1 0 3.217998 5.047533 8.653153 40 1 0 1.522297 6.017898 7.130046 41 1 0 1.961761 8.745223 2.374787 42 1 0 0.425536 10.993498 -0.941099 43 1 0 -1.628650 11.563025 0.432516 44 1 0 -0.946766 11.053482 4.850713 45 1 0 -0.259464 10.057155 6.149141 46 1 0 -0.443627 6.472927 3.611977 47 1 0 -2.221705 6.439059 3.583749 48 1 0 -1.329502 7.378016 2.370978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876974 0.000000 3 F 8.765019 5.440925 0.000000 4 O 4.685938 4.252004 4.810779 0.000000 5 N 5.465052 3.912163 5.563035 2.833861 0.000000 6 N 5.943976 5.220138 6.197547 3.086108 1.360885 7 N 7.663988 5.380617 5.455515 4.404942 2.199195 8 N 2.570330 5.242459 7.478271 2.800292 4.351750 9 N 9.370152 12.654855 13.231382 9.026977 10.071139 10 C 7.233083 5.889188 6.086647 4.006818 2.089734 11 C 6.635427 4.070310 5.081844 3.734580 1.354276 12 C 4.104446 3.018317 5.821632 2.433372 1.447437 13 C 4.054973 2.885787 4.896916 1.409351 2.494918 14 C 2.863806 3.000311 5.914165 2.449351 3.858429 15 C 3.747702 3.839879 5.657016 2.942774 5.056278 16 C 1.755028 4.203599 7.209990 2.961657 4.265754 17 C 1.729957 6.299392 9.591010 5.024607 5.911651 18 C 2.560532 6.321367 8.852975 4.119049 5.311102 19 C 8.225817 11.552907 12.341639 8.007715 9.087342 20 C 4.004514 7.603456 9.555702 4.787631 5.995477 21 C 4.727955 8.692650 10.909905 6.118021 6.998061 22 C 6.104852 9.918698 11.709328 6.999248 7.893809 23 C 6.798170 10.192639 11.298867 6.795013 7.923770 24 C 6.321630 9.283304 9.994889 5.623549 7.048849 25 C 5.002692 7.963572 9.054688 4.488672 6.035529 26 C 5.279746 2.385424 3.633943 2.362646 3.010888 27 C 6.458664 3.638640 2.355013 2.656056 3.630696 28 C 7.625533 4.093233 1.347697 4.044753 4.643258 29 C 7.854692 3.629996 2.357000 4.958088 5.124610 30 C 6.921503 2.353771 3.618485 4.807721 4.703638 31 C 5.596850 1.365793 4.075408 3.691049 3.685509 32 H 8.016627 6.963580 6.739167 4.734603 3.132049 33 H 6.826743 3.469994 4.810740 4.205503 2.141393 34 H 4.202126 4.795779 5.765948 0.975187 3.145611 35 H 2.855724 2.270804 6.238120 3.366152 4.147030 36 H 2.465253 7.207865 10.669430 6.087068 6.834024 37 H 4.452839 8.700748 11.433577 6.627298 7.265840 38 H 6.804059 10.779247 12.754871 8.024026 8.747945 39 H 7.145626 9.726058 9.837241 5.799086 7.362924 40 H 4.941071 7.348361 8.050114 3.626363 5.529877 41 H 6.616487 4.527151 2.594898 2.261621 3.734126 42 H 8.889216 4.520054 2.593332 6.000573 6.088144 43 H 7.344441 2.558534 4.520390 5.773877 5.436060 44 H 4.163745 2.311440 6.126671 3.369035 2.081913 45 H 3.520192 3.836997 6.770613 2.741491 2.043094 46 H 4.241584 4.673798 5.549212 2.586726 5.150081 47 H 3.505763 4.421162 6.632064 3.931039 5.969823 48 H 4.639319 3.520955 4.927552 3.328851 5.260955 6 7 8 9 10 6 N 0.000000 7 N 2.273567 0.000000 8 N 4.403404 6.384419 0.000000 9 N 9.045129 11.108651 7.632528 0.000000 10 C 1.324944 1.364643 5.685176 9.784487 0.000000 11 C 2.218031 1.321884 5.634516 11.222574 2.093297 12 C 2.437677 3.611264 3.354555 9.980947 3.476932 13 C 3.306446 4.370190 2.976483 9.999095 4.269314 14 C 4.619820 5.880640 2.483812 10.054053 5.719492 15 C 5.734149 6.878030 3.188287 10.379091 6.743170 16 C 4.704553 6.417798 1.304179 8.896314 5.968057 17 C 6.000521 8.035261 2.312541 7.768046 7.324229 18 C 5.191899 7.327750 1.385070 6.863502 6.495319 19 C 8.126037 10.252789 6.502067 1.147266 8.953234 20 C 5.545161 7.789135 2.467513 5.391257 6.759821 21 C 6.463947 8.734818 3.743189 4.826472 7.641557 22 C 7.170186 9.431040 4.888690 3.501671 8.232157 23 C 7.075908 9.276386 5.102079 2.579607 8.029027 24 C 6.239335 8.384275 4.255469 3.505580 7.185332 25 C 5.420810 7.600627 2.871452 4.830633 6.508692 26 C 4.045653 4.310113 4.446155 11.351866 4.637174 27 C 4.404973 4.340370 5.229735 11.551240 4.716985 28 C 5.489155 4.905007 6.583341 12.876884 5.563581 29 C 6.186774 5.408870 7.244769 13.950847 6.264325 30 C 5.937174 5.380112 6.705963 13.796057 6.203817 31 C 4.935285 4.853466 5.367599 12.560585 5.441920 32 H 2.102948 2.154300 6.301450 9.460578 1.081130 33 H 3.245753 2.150440 6.130447 12.176295 3.153669 34 H 3.134424 4.867426 1.995463 8.149438 4.230661 35 H 5.116408 6.152206 3.325940 10.949861 6.165444 36 H 6.865600 8.930404 3.354232 7.721451 8.178404 37 H 6.851849 9.090404 4.085504 5.630193 8.063814 38 H 8.006797 10.255189 5.848844 3.482049 9.041659 39 H 6.485005 8.497695 4.893570 3.489704 7.296182 40 H 5.005000 7.063442 2.518828 5.645852 6.060563 41 H 4.182155 4.365159 4.992589 10.764471 4.486355 42 H 7.128902 6.123968 8.320425 14.956775 7.082066 43 H 6.732651 6.078857 7.453803 14.693405 6.985475 44 H 3.270491 3.999242 4.065955 10.908205 4.142471 45 H 2.509786 4.205009 2.734471 9.144413 3.752190 46 H 5.599944 6.859749 3.003800 9.651567 6.582492 47 H 6.637145 7.883511 3.487897 10.567075 7.713429 48 H 6.082127 6.879697 4.192175 11.337281 6.944384 11 12 13 14 15 11 C 0.000000 12 C 2.537121 0.000000 13 C 3.345908 1.560949 0.000000 14 C 4.789211 2.564300 1.573187 0.000000 15 C 5.858030 3.936739 2.566863 1.540606 0.000000 16 C 5.449297 2.972907 2.529599 1.507683 2.492833 17 C 7.218857 4.778021 4.830463 3.932113 4.708606 18 C 6.649605 4.362651 4.279971 3.685036 4.376797 19 C 10.279329 8.919318 8.930352 8.938270 9.293586 20 C 7.333394 5.325575 5.284927 4.945150 5.505552 21 C 8.338900 6.375749 6.536935 6.165148 6.803017 22 C 9.198202 7.447625 7.599842 7.362262 7.917157 23 C 9.170158 7.630829 7.630014 7.559506 7.963494 24 C 8.261097 6.775776 6.588199 6.604866 6.891934 25 C 7.299221 5.581350 5.333584 5.241388 5.581295 26 C 3.241131 2.519137 1.528210 2.548444 3.021215 27 C 3.593466 3.579892 2.542345 3.645725 3.699919 28 C 4.245728 4.715319 3.818028 4.796963 4.710439 29 C 4.587078 5.072325 4.360228 5.148780 5.158516 30 C 4.310175 4.386850 3.855367 4.439127 4.694329 31 C 3.646772 3.108956 2.564288 3.132988 3.654221 32 H 3.135962 4.463361 5.196996 6.620748 7.586800 33 H 1.080766 2.873414 3.534268 4.856687 5.870235 34 H 4.263494 2.627083 1.934583 2.543174 3.137654 35 H 4.936671 2.773453 2.175016 1.092673 2.162333 36 H 8.142522 5.735175 5.889340 4.969944 5.710903 37 H 8.608455 6.539980 6.834680 6.335697 7.085128 38 H 10.045871 8.312887 8.564454 8.296216 8.898629 39 H 8.485275 7.225724 6.923455 7.076694 7.228958 40 H 6.732256 5.088622 4.609823 4.610615 4.803391 41 H 3.858478 3.821785 2.738231 3.893411 3.849304 42 H 5.412451 6.117205 5.443433 6.201533 6.128211 43 H 4.982530 5.063088 4.699996 5.107247 5.406658 44 H 2.767572 1.091125 2.192197 2.837110 4.257025 45 H 3.325553 1.090241 2.185560 2.753676 4.193683 46 H 5.997690 4.216349 2.774325 2.168135 1.091676 47 H 6.827433 4.737626 3.522149 2.180244 1.093277 48 H 5.831656 4.259511 2.827652 2.177596 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446423 0.000000 18 C 2.239280 1.373351 0.000000 19 C 7.758365 6.634548 5.716255 0.000000 20 C 3.605401 2.543366 1.472370 4.244002 0.000000 21 C 4.739533 3.041929 2.509640 3.727705 1.405699 22 C 5.995658 4.422622 3.783493 2.459044 2.430286 23 C 6.342949 5.227049 4.283929 1.432344 2.811662 24 C 5.549622 4.957394 3.771782 2.460627 2.429781 25 C 4.163133 3.773818 2.491637 3.730148 1.405300 26 C 3.876197 6.263467 5.776114 10.311026 6.779727 27 C 4.903543 7.279157 6.600976 10.574760 7.415864 28 C 6.160179 8.572527 7.957175 11.920227 8.801560 29 C 6.600800 9.015119 8.588130 12.954915 9.583069 30 C 5.880992 8.222887 7.977961 12.750074 9.107288 31 C 4.529826 6.853109 6.613919 11.494413 7.765695 32 H 6.750213 7.919560 7.001190 8.723769 7.050862 33 H 5.728201 7.641512 7.203769 11.204181 8.037437 34 H 2.513176 4.260374 3.235708 7.105460 3.817594 35 H 2.123491 4.279264 4.344682 9.820712 5.712800 36 H 3.505939 1.079792 2.212363 6.627423 2.942562 37 H 4.850072 2.754086 2.735165 4.592678 2.164099 38 H 6.886492 5.087651 4.658358 2.677173 3.413849 39 H 6.188294 5.896201 4.641110 2.680406 3.412979 40 H 3.777068 4.040964 2.689355 4.604153 2.152939 41 H 4.935782 7.197778 6.344058 9.831027 6.973291 42 H 7.667035 10.083703 9.667034 13.976309 10.656358 43 H 6.514869 8.766138 8.664231 13.629491 9.868457 44 H 3.385838 5.125704 4.982891 9.831198 6.087246 45 H 2.561458 3.912157 3.503668 8.068643 4.427975 46 H 2.772801 4.832807 4.218176 8.602769 5.111746 47 H 2.706650 4.529052 4.431317 9.473192 5.616005 48 H 3.444909 5.739750 5.429825 10.267672 6.549942 21 22 23 24 25 21 C 0.000000 22 C 1.387758 0.000000 23 C 2.418521 1.405644 0.000000 24 C 2.792170 2.428759 1.404575 0.000000 25 C 2.418220 2.793750 2.419432 1.388829 0.000000 26 C 8.054789 9.094433 9.049801 7.935713 6.725984 27 C 8.748253 9.655239 9.412301 8.186750 7.103044 28 C 10.134679 11.043731 10.780666 9.536728 8.475870 29 C 10.877915 11.886872 11.752575 10.565258 9.422981 30 C 10.336810 11.445092 11.473355 10.380256 9.149661 31 C 8.973038 10.104027 10.189902 9.145553 7.883589 32 H 7.840393 8.258968 7.945551 7.155764 6.677177 33 H 9.073073 10.017511 10.045243 9.116986 8.074252 34 H 5.149293 6.027974 5.858717 4.726970 3.548340 35 H 6.822717 8.091807 8.418714 7.550801 6.174016 36 H 2.939684 4.264854 5.291784 5.298000 4.297784 37 H 1.084976 2.135749 3.396123 3.876859 3.406221 38 H 2.150581 1.084546 2.158894 3.410327 3.878254 39 H 3.876716 3.410625 2.158085 1.084559 2.150651 40 H 3.399136 3.877247 3.402129 2.146152 1.083515 41 H 8.323837 9.115892 8.740008 7.461678 6.480103 42 H 11.956892 12.955199 12.793533 11.587125 10.466401 43 H 11.049550 12.210400 12.324032 11.278935 10.015656 44 H 7.056198 8.206850 8.514174 7.729499 6.498541 45 H 5.379700 6.471907 6.760508 6.028229 4.840933 46 H 6.473714 7.459103 7.335849 6.169743 4.939665 47 H 6.822322 7.977106 8.128392 7.151768 5.838749 48 H 7.862307 8.963179 8.960303 7.837678 6.555506 26 27 28 29 30 26 C 0.000000 27 C 1.397997 0.000000 28 C 2.413107 1.389584 0.000000 29 C 2.832451 2.435899 1.389670 0.000000 30 C 2.450531 2.795529 2.389645 1.394592 0.000000 31 C 1.398301 2.385156 2.727728 2.398758 1.387516 32 H 5.612330 5.557732 6.377358 7.167365 7.210393 33 H 3.044039 3.476247 3.858736 3.892398 3.499733 34 H 3.210506 3.628358 5.017522 5.901068 5.656590 35 H 2.760816 4.045460 5.002314 5.054902 4.096504 36 H 7.316435 8.353756 9.641692 10.052915 9.215665 37 H 8.359204 9.191524 10.561726 11.189820 10.525086 38 H 10.073070 10.678216 12.067188 12.879738 12.392107 39 H 8.155966 8.222912 9.522655 10.645756 10.602261 40 H 5.905558 6.168327 7.522084 8.520264 8.338670 41 H 2.150446 1.081449 2.148978 3.409429 3.876811 42 H 3.915772 3.409221 2.147431 1.083646 2.170201 43 H 3.415504 3.878815 3.388971 2.170862 1.083973 44 H 2.733996 3.974218 4.903709 4.955508 4.025199 45 H 3.466033 4.490973 5.710606 6.128920 5.424425 46 H 3.342545 3.694502 4.799494 5.511972 5.283109 47 H 4.029745 4.760202 5.690970 6.022487 5.463303 48 H 2.684067 3.213279 3.975066 4.304499 3.919764 31 32 33 34 35 31 C 0.000000 32 H 6.483477 0.000000 33 H 3.046057 4.167449 0.000000 34 H 4.450328 4.857676 4.846602 0.000000 35 H 2.821539 7.141293 4.803803 3.538818 0.000000 36 H 7.849248 8.723420 8.573766 5.297113 5.226366 37 H 9.141553 8.331944 9.278996 5.689193 6.841218 38 H 11.037246 9.026759 10.870157 7.053838 8.964161 39 H 9.441937 7.172095 9.364694 4.997525 8.084584 40 H 7.128402 6.297398 7.466081 2.751356 5.625618 41 H 3.373403 5.183172 4.022373 3.191387 4.534317 42 H 3.394544 7.940367 4.654809 6.953843 6.063629 43 H 2.135922 8.011816 4.049629 6.574083 4.562536 44 H 2.792442 5.177685 2.741124 3.623890 2.604670 45 H 4.102094 4.599994 3.821203 2.525465 3.063902 46 H 4.281670 7.317398 6.163843 2.697763 3.063310 47 H 4.465212 8.552100 6.812294 3.957928 2.528343 48 H 3.114374 7.831569 5.679425 3.790952 2.480749 36 37 38 39 40 36 H 0.000000 37 H 2.319326 0.000000 38 H 4.727446 2.461981 0.000000 39 H 6.312317 4.961353 4.304713 0.000000 40 H 4.767076 4.301898 4.961761 2.477269 0.000000 41 H 8.273465 8.878248 10.160931 7.393844 5.499447 42 H 11.117488 12.273379 13.952460 11.627640 9.544782 43 H 9.708741 11.152915 13.124902 11.555107 9.248449 44 H 6.016438 7.077455 9.017307 8.238643 6.053820 45 H 4.817636 5.497555 7.297130 6.592354 4.522438 46 H 5.846463 6.912839 8.486309 6.391612 4.055703 47 H 5.425108 7.013917 8.910104 7.564758 5.174084 48 H 6.740237 8.146865 9.955297 8.097940 5.712391 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960189 2.535914 0.000000 44 H 4.462937 5.952470 4.499451 0.000000 45 H 4.571735 7.184529 6.068123 1.775097 0.000000 46 H 3.532685 6.474682 6.117381 4.771699 4.395203 47 H 4.927613 6.944426 6.044585 4.952127 4.849973 48 H 3.563942 5.207852 4.621842 4.450239 4.753660 46 47 48 46 H 0.000000 47 H 1.778624 0.000000 48 H 1.773144 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320771 0.0727497 0.0650924 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8292584902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7706122941 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000548 0.000233 -0.000355 Rot= 1.000000 -0.000001 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120222 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001872 0.000006334 -0.000021814 2 9 0.000001909 0.000001388 -0.000003270 3 9 0.000005317 -0.000000664 -0.000003345 4 8 0.000000214 0.000005407 0.000002809 5 7 0.000001262 0.000005665 -0.000007808 6 7 0.000002631 -0.000003135 -0.000009119 7 7 0.000004749 0.000002938 0.000000357 8 7 -0.000006871 0.000000308 0.000001041 9 7 0.027137421 -0.015857203 0.024748843 10 6 -0.000002160 0.000000758 -0.000001046 11 6 -0.000006802 0.000003806 0.000008713 12 6 -0.000005504 -0.000000705 0.000000979 13 6 0.000000845 -0.000012563 0.000004711 14 6 -0.000005209 -0.000000541 -0.000004349 15 6 -0.000000390 0.000003891 -0.000002822 16 6 -0.000022047 0.000008899 -0.000000369 17 6 0.000026284 -0.000000852 -0.000002849 18 6 -0.000037310 0.000006331 -0.000007254 19 6 -0.026547810 0.015515058 -0.024211660 20 6 0.000076310 -0.000039100 0.000069996 21 6 -0.000061962 0.000038689 -0.000128065 22 6 0.000403382 -0.000164412 -0.000155683 23 6 -0.000764116 0.000446590 -0.000701316 24 6 -0.000074443 -0.000029499 0.000460039 25 6 -0.000117936 0.000066970 -0.000039933 26 6 0.000013373 0.000001439 0.000003155 27 6 -0.000001504 -0.000000262 -0.000001355 28 6 -0.000004678 0.000001746 0.000003334 29 6 0.000001488 -0.000000192 -0.000000345 30 6 -0.000000696 -0.000000384 -0.000000082 31 6 -0.000001423 -0.000000274 0.000000909 32 1 -0.000000392 0.000000665 0.000000548 33 1 -0.000000653 0.000000145 0.000000659 34 1 -0.000007496 -0.000010037 0.000007558 35 1 0.000004253 0.000003180 -0.000002235 36 1 0.000002770 0.000001090 -0.000002298 37 1 -0.000010691 0.000004182 -0.000010681 38 1 -0.000008428 0.000000501 0.000017763 39 1 0.000015241 -0.000004150 -0.000010528 40 1 -0.000011405 0.000004353 -0.000005405 41 1 0.000000008 0.000000432 0.000001348 42 1 0.000000382 -0.000000007 -0.000000269 43 1 0.000000104 -0.000000115 -0.000000298 44 1 -0.000007429 -0.000008950 0.000001385 45 1 0.000009162 0.000003283 0.000001638 46 1 0.000002983 0.000002333 -0.000002834 47 1 0.000003336 -0.000002056 0.000004258 48 1 -0.000004195 -0.000001281 -0.000003012 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137421 RMS 0.004665082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040005020 RMS 0.002481837 Search for a local minimum. Step number 270 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312006 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 -0.00002 0.00000 -0.00002 -0.00002 3.31650 R2 3.26914 0.00002 0.00000 0.00003 0.00003 3.26917 R3 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58097 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55921 -0.00000 0.00000 -0.00000 -0.00000 2.55921 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73527 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46455 R14 2.61740 0.00000 0.00000 0.00000 0.00000 2.61741 R15 2.16802 0.04001 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94977 -0.00000 0.00000 -0.00000 -0.00000 2.94976 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06026 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97289 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59526 -0.00001 0.00000 -0.00002 -0.00002 2.59524 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78238 0.00005 0.00000 0.00007 0.00007 2.78244 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65639 -0.00012 0.00000 -0.00014 -0.00014 2.65624 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62248 0.00012 0.00000 0.00015 0.00015 2.62263 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05031 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65426 -0.00034 0.00000 -0.00043 -0.00043 2.65383 R40 2.62451 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.64183 -0.00000 0.00000 -0.00000 -0.00000 2.64183 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62610 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86814 -0.00001 0.00000 -0.00001 -0.00001 1.86814 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91204 A4 2.10185 0.00000 0.00000 0.00001 0.00001 2.10186 A5 2.26488 -0.00000 0.00000 -0.00000 -0.00000 2.26488 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96725 0.00001 0.00000 0.00002 0.00002 1.96727 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14790 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90924 -0.00000 0.00000 -0.00000 -0.00000 1.90923 A17 1.85684 0.00000 0.00000 0.00000 0.00000 1.85685 A18 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A19 1.91592 -0.00000 0.00000 -0.00000 -0.00000 1.91592 A20 1.90117 0.00000 0.00000 0.00000 0.00000 1.90117 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A25 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A26 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92624 -0.00001 0.00000 -0.00001 -0.00001 1.92623 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91501 0.00000 0.00000 0.00001 0.00001 1.91501 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90212 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89432 -0.00000 0.00000 -0.00000 -0.00000 1.89432 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16306 -0.00001 0.00000 -0.00001 -0.00001 2.16305 A42 1.93160 0.00001 0.00000 0.00002 0.00002 1.93162 A43 2.11016 -0.00001 0.00000 -0.00001 -0.00001 2.11015 A44 2.24112 -0.00001 0.00000 -0.00001 -0.00001 2.24111 A45 1.98851 -0.00002 0.00000 -0.00002 -0.00002 1.98849 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21067 0.00001 0.00000 0.00001 0.00001 2.21068 A48 2.11820 0.00003 0.00000 0.00004 0.00004 2.11824 A49 2.09339 0.00004 0.00000 0.00005 0.00005 2.09344 A50 2.07160 -0.00007 0.00000 -0.00009 -0.00009 2.07151 A51 2.11035 -0.00002 0.00000 -0.00003 -0.00003 2.11032 A52 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A53 2.07635 0.00003 0.00000 0.00003 0.00003 2.07638 A54 2.09346 0.00007 0.00000 0.00009 0.00009 2.09355 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09969 0.00001 0.00000 0.00001 0.00001 2.09970 A59 2.08735 -0.00002 0.00000 -0.00002 -0.00002 2.08733 A60 2.09477 0.00007 0.00000 0.00009 0.00009 2.09485 A61 2.08868 -0.00003 0.00000 -0.00004 -0.00004 2.08864 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10877 -0.00002 0.00000 -0.00003 -0.00003 2.10875 A64 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A65 2.09374 0.00002 0.00000 0.00003 0.00003 2.09377 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09294 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08229 0.00000 0.00000 0.00000 0.00000 2.08230 A82 2.05063 -0.00000 0.00000 -0.00000 -0.00000 2.05063 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13964 0.00000 0.00000 0.00001 0.00001 3.13964 A85 3.14454 -0.00001 0.00000 -0.00001 -0.00001 3.14453 D1 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D2 3.13268 -0.00000 0.00000 -0.00000 -0.00000 3.13268 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10976 -0.00000 0.00000 -0.00000 -0.00000 -3.10976 D5 1.16520 0.00000 0.00000 0.00001 0.00001 1.16521 D6 -0.95034 0.00001 0.00000 0.00001 0.00001 -0.95033 D7 -3.04903 0.00000 0.00000 0.00000 0.00000 -3.04903 D8 0.01100 -0.00000 0.00000 -0.00000 -0.00000 0.01100 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01337 0.00000 0.00000 0.00000 0.00000 -0.01337 D11 3.12863 0.00000 0.00000 0.00000 0.00000 3.12863 D12 -3.05257 -0.00000 0.00000 -0.00000 -0.00000 -3.05257 D13 0.08943 0.00000 0.00000 0.00000 0.00000 0.08943 D14 -1.58688 0.00001 0.00000 0.00001 0.00001 -1.58688 D15 2.55761 0.00001 0.00000 0.00001 0.00001 2.55762 D16 0.50658 0.00001 0.00000 0.00001 0.00001 0.50659 D17 1.44277 0.00001 0.00000 0.00001 0.00001 1.44278 D18 -0.69592 0.00001 0.00000 0.00001 0.00001 -0.69591 D19 -2.74695 0.00001 0.00000 0.00001 0.00001 -2.74694 D20 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00555 D21 3.12869 -0.00000 0.00000 -0.00000 -0.00000 3.12869 D22 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D23 -3.13620 0.00000 0.00000 0.00000 0.00000 -3.13620 D24 0.00917 -0.00000 0.00000 -0.00000 -0.00000 0.00917 D25 -3.13286 -0.00000 0.00000 -0.00000 -0.00000 -3.13286 D26 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D27 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D28 0.01295 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-0.00000 -0.00000 -3.11252 D47 -1.04644 -0.00000 0.00000 -0.00000 -0.00000 -1.04644 D48 -0.03468 0.00000 0.00000 0.00000 0.00000 -0.03468 D49 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 D51 -1.06392 0.00000 0.00000 0.00000 0.00000 -1.06392 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04662 0.00000 0.00000 0.00000 0.00000 1.04662 D54 0.99795 -0.00001 0.00000 -0.00001 -0.00001 0.99795 D55 3.09689 -0.00001 0.00000 -0.00001 -0.00001 3.09688 D56 -1.08941 -0.00001 0.00000 -0.00001 -0.00001 -1.08942 D57 -1.13618 0.00000 0.00000 0.00000 0.00000 -1.13618 D58 0.96275 -0.00000 0.00000 -0.00000 -0.00000 0.96275 D59 3.05964 -0.00000 0.00000 -0.00000 -0.00000 3.05964 D60 3.07462 -0.00000 0.00000 -0.00000 -0.00000 3.07461 D61 -1.10963 -0.00000 0.00000 -0.00001 -0.00001 -1.10964 D62 0.98725 -0.00000 0.00000 -0.00000 -0.00000 0.98725 D63 2.35498 0.00000 0.00000 0.00000 0.00000 2.35498 D64 -0.79601 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13998 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13355 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D122 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032643 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.381535D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012812 7.923820 6.659211 2 9 0 -2.049368 10.793500 2.835337 3 9 0 2.376310 9.526468 -0.064956 4 8 0 1.080690 8.396578 4.428180 5 7 0 1.117078 11.148120 5.105329 6 7 0 2.114501 10.853725 5.983101 7 7 0 2.782635 12.458490 4.517687 8 7 0 -0.512446 7.355152 6.482151 9 7 0 3.796573 4.317160 12.037988 10 6 0 3.082642 11.667709 5.588625 11 6 0 1.542009 12.097710 4.238280 12 6 0 -0.119692 10.396318 5.122023 13 6 0 -0.069461 9.166413 4.162143 14 6 0 -1.365103 8.293296 4.346224 15 6 0 -1.340783 7.064655 3.417077 16 6 0 -1.496184 7.844670 5.779632 17 6 0 -2.218584 7.247955 8.039503 18 6 0 -0.891840 7.016711 7.770539 19 6 0 3.000509 4.782514 11.311793 20 6 0 0.106957 6.452336 8.693503 21 6 0 -0.131517 6.384183 10.077071 22 6 0 0.810385 5.836635 10.936783 23 6 0 2.025553 5.348071 10.426999 24 6 0 2.278377 5.421145 9.047531 25 6 0 1.327944 5.967481 8.194739 26 6 0 0.044807 9.657167 2.719391 27 6 0 1.171928 9.350867 1.951163 28 6 0 1.279533 9.837240 0.653932 29 6 0 0.299775 10.633056 0.072614 30 6 0 -0.829582 10.947050 0.828159 31 6 0 -0.934037 10.457490 2.122232 32 1 0 4.037493 11.697536 6.094800 33 1 0 0.921140 12.481547 3.441257 34 1 0 0.968405 8.013193 5.317794 35 1 0 -2.228924 8.914773 4.098208 36 1 0 -2.764991 7.040710 8.947487 37 1 0 -1.053178 6.779998 10.490656 38 1 0 0.618936 5.791307 12.003348 39 1 0 3.217159 5.047616 8.653247 40 1 0 1.521647 6.018071 7.129877 41 1 0 1.961587 8.745319 2.374578 42 1 0 0.425827 10.993688 -0.941459 43 1 0 -1.628442 11.563372 0.431968 44 1 0 -0.946996 11.053784 4.850247 45 1 0 -0.259854 10.057416 6.148729 46 1 0 -0.444056 6.473203 3.611555 47 1 0 -2.222133 6.439452 3.583196 48 1 0 -1.329779 7.378342 2.370484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877017 0.000000 3 F 8.765017 5.440928 0.000000 4 O 4.685910 4.252017 4.810775 0.000000 5 N 5.465039 3.912160 5.563027 2.833873 0.000000 6 N 5.943973 5.220139 6.197511 3.086116 1.360884 7 N 7.663978 5.380590 5.455499 4.404969 2.199198 8 N 2.570324 5.242482 7.478244 2.800258 4.351735 9 N 9.397179 12.680962 13.252747 9.051345 10.094725 10 C 7.233078 5.889174 6.086608 4.006837 2.089735 11 C 6.635409 4.070283 5.081849 3.734602 1.354275 12 C 4.104429 3.018333 5.821633 2.433371 1.447441 13 C 4.054960 2.885803 4.896917 1.409350 2.494922 14 C 2.863803 3.000336 5.914168 2.449344 3.858430 15 C 3.747703 3.839896 5.657018 2.942768 5.056279 16 C 1.755017 4.203627 7.209983 2.961639 4.265748 17 C 1.729971 6.299434 9.590981 5.024559 5.911624 18 C 2.560552 6.321410 8.852947 4.119013 5.311086 19 C 8.226443 11.553507 12.342007 8.008201 9.087818 20 C 4.004569 7.603522 9.555671 4.787610 5.995475 21 C 4.728014 8.692694 10.909805 6.117936 6.998021 22 C 6.104982 9.918776 11.709195 6.999163 7.893782 23 C 6.798223 10.192694 11.298812 6.794997 7.923766 24 C 6.321720 9.283476 9.995033 5.623705 7.048958 25 C 5.002727 7.963660 9.054723 4.488720 6.035556 26 C 5.279745 2.385427 3.633948 2.362647 3.010881 27 C 6.458655 3.638640 2.355017 2.656051 3.630687 28 C 7.625534 4.093231 1.347701 4.044749 4.643246 29 C 7.854708 3.629993 2.357002 4.958086 5.124597 30 C 6.921530 2.353767 3.618487 4.807723 4.703626 31 C 5.596871 1.365791 4.075412 3.691054 3.685500 32 H 8.016626 6.963566 6.739114 4.734620 3.132049 33 H 6.826718 3.469951 4.810773 4.205525 2.141391 34 H 4.202080 4.795795 5.765951 0.975195 3.145633 35 H 2.855731 2.270836 6.238132 3.366148 4.147030 36 H 2.465260 7.207907 10.669400 6.087017 6.833993 37 H 4.452917 8.700834 11.433522 6.627242 7.265828 38 H 6.804190 10.779341 12.754754 8.023952 8.747928 39 H 7.145717 9.726231 9.837388 5.799245 7.363030 40 H 4.941127 7.348466 8.050150 3.626418 5.529907 41 H 6.616463 4.527152 2.594901 2.261611 3.734120 42 H 8.889236 4.520050 2.593333 6.000571 6.088130 43 H 7.344479 2.558528 4.520392 5.773880 5.436048 44 H 4.163727 2.311457 6.126686 3.369035 2.081914 45 H 3.520171 3.837023 6.770608 2.741482 2.043100 46 H 4.241580 4.673811 5.549200 2.586716 5.150082 47 H 3.505765 4.421185 6.632071 3.931028 5.969822 48 H 4.639324 3.520965 4.927566 3.328856 5.260961 6 7 8 9 10 6 N 0.000000 7 N 2.273567 0.000000 8 N 4.403399 6.384414 0.000000 9 N 9.067398 11.129432 7.659267 0.000000 10 C 1.324944 1.364642 5.685174 9.804823 0.000000 11 C 2.218027 1.321886 5.634501 11.245241 2.093295 12 C 2.437683 3.611271 3.354534 10.006192 3.476938 13 C 3.306448 4.370198 2.976464 10.024490 4.269319 14 C 4.619827 5.880643 2.483812 10.080466 5.719498 15 C 5.734154 6.878036 3.188292 10.404867 6.743176 16 C 4.704558 6.417798 1.304186 8.923207 5.968062 17 C 6.000500 8.035238 2.312519 7.794841 7.324208 18 C 5.191888 7.327740 1.385073 6.890567 6.495309 19 C 8.126474 10.253192 6.502674 1.173725 8.953620 20 C 5.545155 7.789132 2.467553 5.418286 6.759814 21 C 6.463900 8.734771 3.743172 4.852594 7.641506 22 C 7.170139 9.430988 4.888714 3.526865 8.232094 23 C 7.075901 9.276379 5.102122 2.606640 8.029018 24 C 6.239432 8.384389 4.255614 3.530799 7.185432 25 C 5.420830 7.600660 2.871519 4.856774 6.508717 26 C 4.045638 4.310102 4.446141 11.376629 4.637157 27 C 4.404946 4.340362 5.229708 11.574585 4.716961 28 C 5.489121 4.904984 6.583319 12.899748 5.563543 29 C 6.186742 5.408833 7.244758 13.974559 6.264282 30 C 5.937150 5.380072 6.705962 13.820891 6.203780 31 C 4.935270 4.853438 5.367601 12.585887 5.441895 32 H 2.102948 2.154299 6.301451 9.478896 1.081130 33 H 3.245748 2.150441 6.130427 12.199554 3.153667 34 H 3.134452 4.867470 1.995411 8.174362 4.230701 35 H 5.116415 6.152204 3.325943 10.976555 6.165447 36 H 6.865575 8.930377 3.354209 7.747454 8.178379 37 H 6.851825 9.090385 4.085500 5.655076 8.063786 38 H 8.006758 10.255147 5.848867 3.503097 9.041604 39 H 6.485094 8.497807 4.893704 3.510806 7.296276 40 H 5.005010 7.063471 2.518903 5.670797 6.060575 41 H 4.182129 4.365166 4.992550 10.786902 4.486338 42 H 7.128867 6.123926 8.320414 14.980120 7.082018 43 H 6.732629 6.078810 7.453810 14.718630 6.985436 44 H 3.270496 3.999243 4.065935 10.933763 4.142474 45 H 2.509801 4.205019 2.734448 9.169979 3.752204 46 H 5.599948 6.859757 3.003802 9.676581 6.582499 47 H 6.637149 7.883514 3.487904 10.593038 7.713434 48 H 6.082134 6.879704 4.192180 11.362700 6.944391 11 12 13 14 15 11 C 0.000000 12 C 2.537122 0.000000 13 C 3.345913 1.560948 0.000000 14 C 4.789208 2.564296 1.573184 0.000000 15 C 5.858029 3.936735 2.566860 1.540605 0.000000 16 C 5.449287 2.972892 2.529588 1.507682 2.492837 17 C 7.218828 4.777994 4.830438 3.932109 4.708604 18 C 6.649588 4.362636 4.279959 3.685048 4.376811 19 C 10.279781 8.919849 8.930889 8.938865 9.294166 20 C 7.333391 5.325583 5.284937 4.945192 5.505593 21 C 8.338858 6.375725 6.536897 6.165148 6.803005 22 C 9.198167 7.447630 7.599822 7.362296 7.917167 23 C 9.170152 7.630836 7.630022 7.559545 7.963535 24 C 8.261213 6.775891 6.588352 6.605034 6.892129 25 C 7.299253 5.581383 5.333642 5.241467 5.581392 26 C 3.241124 2.519135 1.528212 2.548446 3.021216 27 C 3.593468 3.579889 2.542342 3.645723 3.699917 28 C 4.245724 4.715319 3.818028 4.796966 4.710441 29 C 4.587061 5.072329 4.360232 5.148790 5.158522 30 C 4.310149 4.386857 3.855373 4.439141 4.694339 31 C 3.646750 3.108962 2.564295 3.133001 3.654230 32 H 3.135960 4.463368 5.197000 6.620756 7.586807 33 H 1.080766 2.873410 3.534272 4.856678 5.870230 34 H 4.263525 2.627084 1.934583 2.543160 3.137642 35 H 4.936663 2.773451 2.175015 1.092673 2.162330 36 H 8.142489 5.735145 5.889313 4.969938 5.710900 37 H 8.608441 6.539984 6.834673 6.335725 7.085144 38 H 10.045847 8.312901 8.564445 8.296258 8.898649 39 H 8.485393 7.225839 6.923610 7.076864 7.229160 40 H 6.732292 5.088666 4.609894 4.610716 4.803512 41 H 3.858492 3.821777 2.738223 3.893402 3.849296 42 H 5.412433 6.117210 5.443437 6.201543 6.128218 43 H 4.982498 5.063097 4.700005 5.107264 5.406670 44 H 2.767567 1.091125 2.192196 2.837102 4.257017 45 H 3.325555 1.090240 2.185557 2.753673 4.193679 46 H 5.997693 4.216344 2.774319 2.168134 1.091676 47 H 6.827429 4.737619 3.522144 2.180241 1.093276 48 H 5.831660 4.259513 2.827657 2.177599 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446415 0.000000 18 C 2.239299 1.373341 0.000000 19 C 7.758986 6.635150 5.716861 0.000000 20 C 3.605454 2.543396 1.472405 4.244572 0.000000 21 C 4.739548 3.041978 2.509635 3.728200 1.405622 22 C 5.995721 4.422749 3.783550 2.459359 2.430268 23 C 6.343001 5.227083 4.283961 1.432918 2.811658 24 C 5.549770 4.957420 3.771844 2.460937 2.429765 25 C 4.163205 3.773801 2.491640 3.730637 1.405226 26 C 3.876193 6.263452 5.776107 10.311537 6.779736 27 C 4.903532 7.279128 6.600952 10.575205 7.415848 28 C 6.160174 8.572507 7.957156 11.920655 8.801546 29 C 6.600804 9.015118 8.588128 12.955383 9.583075 30 C 5.881004 8.222902 7.977975 12.750595 9.107315 31 C 4.529836 6.853122 6.613934 11.494957 7.765728 32 H 6.750221 7.919541 7.001182 8.724098 7.050850 33 H 5.728183 7.641480 7.203750 11.204652 8.037435 34 H 2.513144 4.260304 3.235652 7.105966 3.817562 35 H 2.123491 4.279275 4.344704 9.821321 5.712851 36 H 3.505928 1.079790 2.212347 6.628000 2.942580 37 H 4.850106 2.754143 2.735160 4.593102 2.164032 38 H 6.886557 5.087770 4.658404 2.677276 3.413817 39 H 6.188439 5.896225 4.641161 2.680501 3.412949 40 H 3.777160 4.040961 2.689358 4.604569 2.152873 41 H 4.935762 7.197729 6.344015 9.831429 6.973252 42 H 7.667040 10.083705 9.667032 13.976762 10.656362 43 H 6.514887 8.766167 8.664256 13.630034 9.868499 44 H 3.385820 5.125683 4.982882 9.831745 6.087262 45 H 2.561443 3.912126 3.503650 8.069188 4.427983 46 H 2.772806 4.832795 4.218182 8.603320 5.111775 47 H 2.706653 4.529057 4.431337 9.473788 5.616054 48 H 3.444915 5.739752 5.429840 10.268239 6.549983 21 22 23 24 25 21 C 0.000000 22 C 1.387838 0.000000 23 C 2.418456 1.405421 0.000000 24 C 2.791950 2.428355 1.404348 0.000000 25 C 2.418024 2.793528 2.419362 1.388906 0.000000 26 C 8.054748 9.094400 9.049801 7.935872 6.726043 27 C 8.748175 9.655150 9.412272 8.186903 7.103090 28 C 10.134604 11.043639 10.780632 9.536880 8.475915 29 C 10.877871 11.886822 11.752560 10.565416 9.423037 30 C 10.336799 11.445091 11.473364 10.380419 9.149728 31 C 8.973034 10.104040 10.189922 9.145717 7.883659 32 H 7.840334 8.258886 7.945537 7.155850 6.677195 33 H 9.073035 10.017487 10.045238 9.117109 8.074289 34 H 5.149195 6.027886 5.858704 4.727121 3.548382 35 H 6.822741 8.091875 8.418761 7.550960 6.174091 36 H 2.939757 4.265022 5.291814 5.297977 4.297740 37 H 1.084980 2.135844 3.396035 3.876642 3.406048 38 H 2.150633 1.084559 2.158681 3.409930 3.878045 39 H 3.876508 3.410227 2.157868 1.084571 2.150701 40 H 3.398962 3.877028 3.402034 2.146242 1.083517 41 H 8.323728 9.115759 8.739959 7.461822 6.480136 42 H 11.956846 12.955143 12.793513 11.587282 10.466455 43 H 11.049561 12.210427 12.324054 11.279100 10.015729 44 H 7.056193 8.206885 8.514187 7.729608 6.498573 45 H 5.379683 6.471930 6.760519 6.028323 4.840954 46 H 6.473677 7.459075 7.335882 6.169951 4.939768 47 H 6.822326 7.977142 8.128443 7.151957 5.838846 48 H 7.862294 8.963183 8.960340 7.837880 6.555605 26 27 28 29 30 26 C 0.000000 27 C 1.397997 0.000000 28 C 2.413109 1.389584 0.000000 29 C 2.832454 2.435899 1.389669 0.000000 30 C 2.450533 2.795528 2.389644 1.394592 0.000000 31 C 1.398303 2.385155 2.727729 2.398759 1.387517 32 H 5.612310 5.557702 6.377310 7.167313 7.210350 33 H 3.044038 3.476266 3.858754 3.892398 3.499712 34 H 3.210511 3.628361 5.017525 5.901073 5.656598 35 H 2.760822 4.045464 5.002325 5.054921 4.096527 36 H 7.316420 8.353725 9.641670 10.052916 9.215682 37 H 8.359201 9.191486 10.561695 11.189823 10.525121 38 H 10.073050 10.678141 12.067112 12.879705 12.392123 39 H 8.156128 8.223070 9.522811 10.645916 10.602426 40 H 5.905630 6.168381 7.522136 8.520330 8.338751 41 H 2.150444 1.081449 2.148979 3.409429 3.876810 42 H 3.915774 3.409221 2.147431 1.083646 2.170202 43 H 3.415506 3.878814 3.388970 2.170862 1.083973 44 H 2.734000 3.974224 4.903720 4.955525 4.025217 45 H 3.466031 4.490965 5.710602 6.128924 5.424435 46 H 3.342540 3.694490 4.799483 5.511966 5.283108 47 H 4.029748 4.760202 5.690977 6.022502 5.463321 48 H 2.684077 3.213288 3.975077 4.304511 3.919775 31 32 33 34 35 31 C 0.000000 32 H 6.483450 0.000000 33 H 3.046033 4.167447 0.000000 34 H 4.450336 4.857718 4.846629 0.000000 35 H 2.821559 7.141297 4.803787 3.538806 0.000000 36 H 7.849261 8.723396 8.573730 5.297041 5.226374 37 H 9.141590 8.331906 9.278988 5.689119 6.841274 38 H 11.037275 9.026683 10.870144 7.053760 8.964238 39 H 9.442104 7.172171 9.364821 4.997678 8.084745 40 H 7.128488 6.297395 7.466127 2.751406 5.625717 41 H 3.373402 5.183149 4.022404 3.191386 4.534313 42 H 3.394545 7.940307 4.654810 6.953848 6.063649 43 H 2.135922 8.011771 4.049596 6.574092 4.562562 44 H 2.792455 5.177688 2.741112 3.623887 2.604663 45 H 4.102104 4.600009 3.821199 2.525454 3.063904 46 H 4.281671 7.317407 6.163843 2.697752 3.063307 47 H 4.465226 8.552106 6.812285 3.957907 2.528339 48 H 3.114385 7.831575 5.679427 3.790953 2.480749 36 37 38 39 40 36 H 0.000000 37 H 2.319406 0.000000 38 H 4.727605 2.462054 0.000000 39 H 6.312299 4.961149 4.304302 0.000000 40 H 4.767050 4.301755 4.961555 2.477337 0.000000 41 H 8.273413 8.878177 10.160812 7.393995 5.499482 42 H 11.117491 12.273382 13.952422 11.627799 9.544845 43 H 9.708774 11.152973 13.124948 11.555274 9.248536 44 H 6.016415 7.077481 9.017353 8.238753 6.053868 45 H 4.817601 5.497561 7.297158 6.592445 4.522467 46 H 5.846449 6.912827 8.486289 6.391827 4.055826 47 H 5.425110 7.013945 8.910147 7.564954 5.174206 48 H 6.740237 8.146884 9.955312 8.098151 5.712512 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462937 5.952488 4.499471 0.000000 45 H 4.571719 7.184534 6.068137 1.775096 0.000000 46 H 3.532667 6.474675 6.117383 4.771690 4.395198 47 H 4.927605 6.944442 6.044607 4.952116 4.849965 48 H 3.563949 5.207864 4.621852 4.450238 4.753663 46 47 48 46 H 0.000000 47 H 1.778624 0.000000 48 H 1.773144 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319355 0.0726973 0.0650415 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9572100099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.8985779916 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000521 -0.000241 0.000368 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157221 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000278 -0.000009159 0.000010707 2 9 -0.000000871 -0.000000544 0.000001839 3 9 -0.000002199 0.000001034 0.000002409 4 8 -0.000004469 -0.000004132 0.000015856 5 7 -0.000005299 0.000002796 -0.000008483 6 7 0.000003988 -0.000007622 -0.000004474 7 7 -0.000003532 -0.000001237 0.000000029 8 7 0.000001153 -0.000010574 -0.000004332 9 7 -0.015867620 0.009273954 -0.014472240 10 6 0.000000404 0.000000051 0.000001336 11 6 -0.000003445 0.000009745 0.000004356 12 6 0.000000748 0.000003606 -0.000000916 13 6 0.000005492 -0.000003477 0.000002417 14 6 -0.000006162 0.000003417 -0.000007285 15 6 -0.000002040 -0.000001789 -0.000000092 16 6 0.000009454 -0.000000179 0.000001171 17 6 -0.000012357 0.000011051 0.000004660 18 6 0.000021232 -0.000008225 0.000002606 19 6 0.015522310 -0.009072479 0.014159172 20 6 -0.000044195 0.000025333 -0.000040563 21 6 0.000030458 -0.000035398 0.000072694 22 6 -0.000235972 0.000097671 0.000091279 23 6 0.000446554 -0.000261435 0.000410360 24 6 0.000043396 0.000017232 -0.000268676 25 6 0.000075254 -0.000024545 0.000025448 26 6 0.000010211 0.000000913 0.000000057 27 6 -0.000000047 -0.000002198 0.000000013 28 6 0.000003542 -0.000000260 -0.000001550 29 6 -0.000000189 0.000000374 0.000000320 30 6 0.000000244 -0.000000765 -0.000000459 31 6 0.000001069 -0.000000538 -0.000000930 32 1 -0.000000716 0.000000598 0.000000598 33 1 -0.000000511 0.000000755 0.000000395 34 1 0.000000813 -0.000000302 -0.000007523 35 1 0.000003612 0.000004634 -0.000001965 36 1 -0.000001560 0.000002192 0.000001700 37 1 0.000004474 -0.000005901 0.000006046 38 1 0.000004039 -0.000000755 -0.000010451 39 1 -0.000008642 0.000003322 0.000006609 40 1 0.000006526 -0.000003792 0.000003304 41 1 0.000000883 0.000000792 -0.000000205 42 1 0.000000348 -0.000000081 0.000000130 43 1 0.000000295 -0.000000186 -0.000000129 44 1 -0.000008137 -0.000009304 0.000000897 45 1 0.000010236 0.000005981 0.000003894 46 1 0.000003019 0.000002578 -0.000003816 47 1 0.000002950 -0.000003543 0.000002461 48 1 -0.000004461 0.000000389 0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867620 RMS 0.002727908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023392943 RMS 0.001451257 Search for a local minimum. Step number 271 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311986 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00001 0.00000 0.00002 0.00002 3.31652 R2 3.26917 -0.00001 0.00000 -0.00003 -0.00003 3.26914 R3 2.58097 0.00000 0.00000 0.00000 0.00000 2.58098 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55921 0.00000 0.00000 0.00000 0.00000 2.55921 R9 2.73527 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57880 0.00000 0.00000 0.00000 0.00000 2.57880 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.46455 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94976 0.00000 0.00000 0.00000 0.00000 2.94977 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R21 2.97289 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59524 0.00001 0.00000 0.00002 0.00002 2.59526 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78244 -0.00003 0.00000 -0.00007 -0.00007 2.78238 R32 2.70782 -0.00051 0.00000 -0.00109 -0.00109 2.70674 R33 2.65624 0.00007 0.00000 0.00015 0.00015 2.65639 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62263 -0.00007 0.00000 -0.00015 -0.00015 2.62248 R36 2.05031 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65383 0.00020 0.00000 0.00043 0.00043 2.65426 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62451 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64183 0.00000 0.00000 0.00000 0.00000 2.64183 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62609 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86814 0.00000 0.00000 0.00001 0.00001 1.86814 A3 1.91204 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A5 2.26488 0.00000 0.00000 0.00000 0.00000 2.26488 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96727 -0.00001 0.00000 -0.00001 -0.00001 1.96725 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01420 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14790 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95483 A16 1.90923 0.00000 0.00000 0.00000 0.00000 1.90924 A17 1.85685 -0.00000 0.00000 -0.00000 -0.00000 1.85684 A18 1.92410 -0.00000 0.00000 -0.00000 -0.00000 1.92410 A19 1.91592 0.00000 0.00000 0.00000 0.00000 1.91592 A20 1.90117 0.00000 0.00000 0.00000 0.00000 1.90117 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92502 0.00000 0.00000 0.00000 0.00000 1.92503 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A25 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A26 1.92866 -0.00000 0.00000 -0.00001 -0.00001 1.92866 A27 1.93804 -0.00000 0.00000 -0.00000 -0.00000 1.93804 A28 1.92623 0.00000 0.00000 0.00001 0.00001 1.92624 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91501 -0.00000 0.00000 -0.00001 -0.00001 1.91501 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A34 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90212 A37 1.89432 0.00000 0.00000 0.00000 0.00000 1.89432 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16306 A42 1.93162 -0.00001 0.00000 -0.00002 -0.00002 1.93160 A43 2.11015 0.00000 0.00000 0.00001 0.00001 2.11016 A44 2.24111 0.00000 0.00000 0.00001 0.00001 2.24112 A45 1.98849 0.00001 0.00000 0.00002 0.00002 1.98851 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21068 -0.00001 0.00000 -0.00001 -0.00001 2.21067 A48 2.11824 -0.00002 0.00000 -0.00004 -0.00004 2.11820 A49 2.09344 -0.00002 0.00000 -0.00005 -0.00005 2.09339 A50 2.07151 0.00004 0.00000 0.00009 0.00009 2.07160 A51 2.11032 0.00001 0.00000 0.00003 0.00003 2.11035 A52 2.09629 0.00000 0.00000 0.00000 0.00000 2.09630 A53 2.07638 -0.00002 0.00000 -0.00003 -0.00003 2.07635 A54 2.09355 -0.00004 0.00000 -0.00009 -0.00009 2.09346 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09970 -0.00000 0.00000 -0.00001 -0.00001 2.09969 A59 2.08733 0.00001 0.00000 0.00002 0.00002 2.08735 A60 2.09485 -0.00004 0.00000 -0.00009 -0.00009 2.09477 A61 2.08864 0.00002 0.00000 0.00004 0.00004 2.08868 A62 2.09969 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10875 0.00001 0.00000 0.00003 0.00003 2.10877 A64 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A65 2.09377 -0.00001 0.00000 -0.00003 -0.00003 2.09374 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13487 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A70 2.09005 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07176 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07922 -0.00000 0.00000 -0.00000 -0.00000 2.07922 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13964 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14453 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D2 3.13268 -0.00000 0.00000 -0.00000 -0.00000 3.13268 D3 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D4 -3.10976 -0.00000 0.00000 -0.00000 -0.00000 -3.10977 D5 1.16521 0.00000 0.00000 0.00000 0.00000 1.16521 D6 -0.95033 0.00000 0.00000 0.00000 0.00000 -0.95033 D7 -3.04903 0.00000 0.00000 0.00001 0.00001 -3.04902 D8 0.01100 -0.00000 0.00000 -0.00000 -0.00000 0.01100 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01337 0.00000 0.00000 0.00000 0.00000 -0.01337 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-0.00000 0.00163 D121 3.13355 0.00000 0.00000 0.00000 0.00000 3.13355 D122 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D123 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032665 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.632759D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012266 7.923375 6.659829 2 9 0 -2.049281 10.793119 2.835936 3 9 0 2.376207 9.526385 -0.064772 4 8 0 1.081067 8.396403 4.428485 5 7 0 1.117326 11.147957 5.105620 6 7 0 2.114862 10.853618 5.983285 7 7 0 2.782724 12.458455 4.517828 8 7 0 -0.511872 7.354854 6.482591 9 7 0 3.779287 4.327782 12.021387 10 6 0 3.082902 11.667678 5.588722 11 6 0 1.542097 12.097594 4.238543 12 6 0 -0.119383 10.396065 5.122434 13 6 0 -0.069156 9.166165 4.162546 14 6 0 -1.364733 8.292968 4.346732 15 6 0 -1.340416 7.064331 3.417578 16 6 0 -1.495680 7.844321 5.780146 17 6 0 -2.217926 7.247551 8.040059 18 6 0 -0.891179 7.016386 7.770995 19 6 0 3.001106 4.782613 11.311610 20 6 0 0.107683 6.452073 8.693870 21 6 0 -0.130782 6.383885 10.077515 22 6 0 0.811089 5.836432 10.937193 23 6 0 2.026454 5.347898 10.427237 24 6 0 2.279254 5.421035 9.047535 25 6 0 1.328725 5.967312 8.194939 26 6 0 0.044956 9.656927 2.719786 27 6 0 1.172027 9.350700 1.951454 28 6 0 1.279480 9.837083 0.654215 29 6 0 0.299616 10.632838 0.072990 30 6 0 -0.829692 10.946757 0.828640 31 6 0 -0.933994 10.457186 2.122721 32 1 0 4.037803 11.697566 6.094797 33 1 0 0.921118 12.481401 3.441590 34 1 0 0.968887 8.013007 5.318098 35 1 0 -2.228610 8.914398 4.098789 36 1 0 -2.764265 7.040270 8.948079 37 1 0 -1.052461 6.779628 10.491119 38 1 0 0.619676 5.791071 12.003750 39 1 0 3.218023 5.047597 8.653169 40 1 0 1.522325 6.017966 7.130065 41 1 0 1.961765 8.745202 2.374794 42 1 0 0.425550 10.993480 -0.941094 43 1 0 -1.628628 11.563028 0.432525 44 1 0 -0.946763 11.053469 4.850741 45 1 0 -0.259417 10.057152 6.149154 46 1 0 -0.443635 6.472934 3.611977 47 1 0 -2.221713 6.439070 3.583767 48 1 0 -1.329520 7.378026 2.370988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876979 0.000000 3 F 8.765018 5.440925 0.000000 4 O 4.685939 4.252004 4.810780 0.000000 5 N 5.465072 3.912131 5.563025 2.833880 0.000000 6 N 5.944028 5.220110 6.197487 3.086104 1.360885 7 N 7.664008 5.380555 5.455504 4.404984 2.199195 8 N 2.570330 5.242459 7.478269 2.800291 4.351777 9 N 9.370154 12.654852 13.231378 9.026973 10.071179 10 C 7.233128 5.889141 6.086588 4.006836 2.089734 11 C 6.635431 4.070252 5.081867 3.734627 1.354276 12 C 4.104454 3.018315 5.821635 2.433371 1.447437 13 C 4.054977 2.885787 4.896916 1.409351 2.494920 14 C 2.863805 3.000311 5.914163 2.449351 3.858431 15 C 3.747696 3.839877 5.657010 2.942776 5.056282 16 C 1.755028 4.203600 7.209988 2.961657 4.265771 17 C 1.729957 6.299396 9.591009 5.024609 5.911684 18 C 2.560533 6.321370 8.852974 4.119050 5.311138 19 C 8.225819 11.552906 12.341635 8.007711 9.087383 20 C 4.004514 7.603457 9.555701 4.787631 5.995518 21 C 4.727955 8.692667 10.909918 6.118035 6.998135 22 C 6.104853 9.918711 11.709338 6.999259 7.893879 23 C 6.798172 10.192639 11.298864 6.795010 7.923812 24 C 6.321632 9.283290 9.994871 5.623531 7.048859 25 C 5.002694 7.963557 9.054670 4.488652 6.035533 26 C 5.279749 2.385425 3.633942 2.362646 3.010872 27 C 6.458665 3.638640 2.355013 2.656057 3.630687 28 C 7.625533 4.093233 1.347697 4.044754 4.643241 29 C 7.854692 3.629996 2.357000 4.958088 5.124584 30 C 6.921504 2.353771 3.618485 4.807721 4.703607 31 C 5.596853 1.365793 4.075408 3.691050 3.685481 32 H 8.016686 6.963533 6.739083 4.734613 3.132049 33 H 6.826724 3.469925 4.810819 4.205561 2.141393 34 H 4.202124 4.795778 5.765948 0.975187 3.145647 35 H 2.855725 2.270804 6.238118 3.366153 4.147021 36 H 2.465252 7.207869 10.669429 6.087070 6.834057 37 H 4.452839 8.700780 11.433603 6.627325 7.265939 38 H 6.804059 10.779269 12.754890 8.024044 8.748033 39 H 7.145628 9.726033 9.837210 5.799055 7.362909 40 H 4.941074 7.348332 8.050080 3.626321 5.529846 41 H 6.616487 4.527151 2.594898 2.261622 3.734129 42 H 8.889215 4.520054 2.593332 6.000574 6.088117 43 H 7.344443 2.558534 4.520390 5.773877 5.436025 44 H 4.163723 2.311442 6.126695 3.369035 2.081911 45 H 3.520223 3.837013 6.770606 2.741475 2.043095 46 H 4.241585 4.673792 5.549194 2.586723 5.150088 47 H 3.505751 4.421168 6.632060 3.931038 5.969827 48 H 4.639310 3.520950 4.927554 3.328861 5.260955 6 7 8 9 10 6 N 0.000000 7 N 2.273567 0.000000 8 N 4.403451 6.384466 0.000000 9 N 9.045193 11.108753 7.632528 0.000000 10 C 1.324944 1.364643 5.685231 9.784590 0.000000 11 C 2.218031 1.321884 5.634547 11.222641 2.093297 12 C 2.437677 3.611264 3.354555 9.980944 3.476932 13 C 3.306436 4.370197 2.976483 9.999092 4.269311 14 C 4.619828 5.880643 2.483812 10.054053 5.719499 15 C 5.734151 6.878038 3.188289 10.379093 6.743175 16 C 4.704588 6.417821 1.304179 8.896315 5.968092 17 C 6.000591 8.035306 2.312541 7.768049 7.324300 18 C 5.191968 7.327808 1.385070 6.863503 6.495394 19 C 8.126104 10.252888 6.502067 1.147266 8.953337 20 C 5.545235 7.789211 2.467513 5.391257 6.759912 21 C 6.464066 8.734933 3.743193 4.826472 7.641695 22 C 7.170299 9.431161 4.888693 3.501671 8.232297 23 C 7.075978 9.276480 5.102079 2.579607 8.029130 24 C 6.239360 8.384332 4.255466 3.505580 7.185388 25 C 5.420831 7.600671 2.871447 4.830633 6.508739 26 C 4.045616 4.310092 4.446155 11.351863 4.637136 27 C 4.404924 4.340364 5.229734 11.551236 4.716943 28 C 5.489097 4.904981 6.583340 12.876879 5.563521 29 C 6.186715 5.408816 7.244768 13.950843 6.264254 30 C 5.937123 5.380045 6.705962 13.796053 6.203749 31 C 4.935244 4.853412 5.367599 12.560582 5.441866 32 H 2.102948 2.154300 6.301514 9.460709 1.081130 33 H 3.245753 2.150440 6.130467 12.176352 3.153669 34 H 3.134454 4.867489 1.995458 8.149436 4.230711 35 H 5.116410 6.152187 3.325940 10.949860 6.165437 36 H 6.865676 8.930451 3.354232 7.721457 8.178481 37 H 6.851999 9.090541 4.085513 5.630192 8.063979 38 H 8.006932 10.255331 5.848848 3.482049 9.041824 39 H 6.484992 8.497727 4.893564 3.489705 7.296203 40 H 5.004970 7.063447 2.518819 5.645851 6.060559 41 H 4.182112 4.365183 4.992588 10.764466 4.486329 42 H 7.128840 6.123908 8.320424 14.956771 7.081989 43 H 6.732601 6.078776 7.453802 14.693402 6.985402 44 H 3.270496 3.999237 4.065933 10.908189 4.142472 45 H 2.509795 4.205010 2.734470 9.144393 3.752196 46 H 5.599946 6.859769 3.003808 9.651576 6.582504 47 H 6.637153 7.883518 3.487892 10.567070 7.713438 48 H 6.082121 6.879697 4.192179 11.337288 6.944379 11 12 13 14 15 11 C 0.000000 12 C 2.537121 0.000000 13 C 3.345920 1.560949 0.000000 14 C 4.789211 2.564299 1.573187 0.000000 15 C 5.858037 3.936738 2.566863 1.540606 0.000000 16 C 5.449309 2.972907 2.529599 1.507683 2.492833 17 C 7.218880 4.778029 4.830466 3.932112 4.708601 18 C 6.649640 4.362656 4.279973 3.685036 4.376797 19 C 10.279393 8.919316 8.930350 8.938270 9.293589 20 C 7.333443 5.325579 5.284928 4.945151 5.505553 21 C 8.338980 6.375778 6.536952 6.165153 6.803013 22 C 9.198285 7.447648 7.599855 7.362266 7.917154 23 C 9.170220 7.630828 7.630013 7.559506 7.963496 24 C 8.261129 6.775752 6.588183 6.604862 6.891941 25 C 7.299243 5.581322 5.333566 5.241383 5.581303 26 C 3.241127 2.519137 1.528210 2.548443 3.021213 27 C 3.593487 3.579894 2.542345 3.645724 3.699915 28 C 4.245736 4.715322 3.818028 4.796961 4.710434 29 C 4.587057 5.072327 4.360228 5.148778 5.158509 30 C 4.310132 4.386851 3.855366 4.439125 4.694323 31 C 3.646733 3.108956 2.564287 3.132986 3.654217 32 H 3.135961 4.463362 5.196990 6.620757 7.586805 33 H 1.080766 2.873413 3.534290 4.856682 5.870243 34 H 4.263550 2.627086 1.934582 2.543170 3.137649 35 H 4.936649 2.773450 2.175016 1.092673 2.162333 36 H 8.142544 5.735183 5.889344 4.969944 5.710899 37 H 8.608554 6.540033 6.834711 6.335709 7.085122 38 H 10.045971 8.312923 8.564475 8.296222 8.898624 39 H 8.485288 7.225683 6.923427 7.076686 7.228969 40 H 6.732248 5.088569 4.609786 4.610605 4.803407 41 H 3.858524 3.821787 2.738231 3.893410 3.849302 42 H 5.412428 6.117208 5.443433 6.201530 6.128203 43 H 4.982472 5.063089 4.699996 5.107245 5.406652 44 H 2.767564 1.091125 2.192196 2.837092 4.257011 45 H 3.325551 1.090241 2.185558 2.753687 4.193691 46 H 5.997709 4.216347 2.774321 2.168135 1.091676 47 H 6.827436 4.737625 3.522149 2.180244 1.093277 48 H 5.831660 4.259512 2.827657 2.177595 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446423 0.000000 18 C 2.239281 1.373351 0.000000 19 C 7.758366 6.634551 5.716256 0.000000 20 C 3.605401 2.543367 1.472370 4.244002 0.000000 21 C 4.739537 3.041927 2.509641 3.727705 1.405699 22 C 5.995661 4.422621 3.783494 2.459044 2.430287 23 C 6.342950 5.227051 4.283930 1.432344 2.811662 24 C 5.549620 4.957399 3.771783 2.460627 2.429782 25 C 4.163130 3.773822 2.491638 3.730149 1.405300 26 C 3.876197 6.263469 5.776116 10.311023 6.779728 27 C 4.903542 7.279158 6.600977 10.574756 7.415864 28 C 6.160177 8.572527 7.957175 11.920223 8.801560 29 C 6.600798 9.015119 8.588130 12.954912 9.583069 30 C 5.880991 8.222888 7.977962 12.750072 9.107288 31 C 4.529825 6.853112 6.613920 11.494411 7.765696 32 H 6.750256 7.919649 7.001282 8.723901 7.050973 33 H 5.728199 7.641512 7.203787 11.204235 8.037469 34 H 2.513172 4.260373 3.235707 7.105459 3.817594 35 H 2.123491 4.279265 4.344683 9.820711 5.712800 36 H 3.505939 1.079792 2.212363 6.627428 2.942565 37 H 4.850081 2.754079 2.735167 4.592677 2.164100 38 H 6.886496 5.087649 4.658358 2.677173 3.413849 39 H 6.188290 5.896206 4.641110 2.680406 3.412979 40 H 3.777063 4.040971 2.689355 4.604152 2.152939 41 H 4.935781 7.197778 6.344058 9.831023 6.973291 42 H 7.667033 10.083703 9.667034 13.976305 10.656357 43 H 6.514868 8.766139 8.664232 13.629489 9.868458 44 H 3.385814 5.125683 4.982872 9.831182 6.087228 45 H 2.561472 3.912179 3.503676 8.068626 4.427972 46 H 2.772806 4.832810 4.218183 8.602778 5.111754 47 H 2.706645 4.529039 4.431308 9.473186 5.615996 48 H 3.444909 5.739744 5.429825 10.267679 6.549946 21 22 23 24 25 21 C 0.000000 22 C 1.387758 0.000000 23 C 2.418521 1.405644 0.000000 24 C 2.792170 2.428759 1.404575 0.000000 25 C 2.418220 2.793749 2.419432 1.388829 0.000000 26 C 8.054804 9.094445 9.049799 7.935697 6.725966 27 C 8.748267 9.655251 9.412298 8.186733 7.103026 28 C 10.134693 11.043742 10.780663 9.536711 8.475852 29 C 10.877930 11.886885 11.752573 10.565241 9.422964 30 C 10.336826 11.445105 11.473354 10.380240 9.149644 31 C 8.973054 10.104040 10.189900 9.145537 7.883572 32 H 7.840558 8.259140 7.945681 7.155838 6.677239 33 H 9.073130 10.017574 10.045292 9.117013 8.074269 34 H 5.149307 6.027986 5.858716 4.726953 3.548319 35 H 6.822723 8.091812 8.418714 7.550796 6.174010 36 H 2.939678 4.264852 5.291789 5.298009 4.297793 37 H 1.084976 2.135748 3.396123 3.876858 3.406221 38 H 2.150581 1.084546 2.158894 3.410327 3.878254 39 H 3.876716 3.410624 2.158085 1.084559 2.150651 40 H 3.399136 3.877247 3.402129 2.146151 1.083515 41 H 8.323850 9.115903 8.740005 7.461660 6.480085 42 H 11.956907 12.955211 12.793531 11.587108 10.466384 43 H 11.049566 12.210413 12.324031 11.278920 10.015640 44 H 7.056204 8.206853 8.514157 7.729463 6.498500 45 H 5.379727 6.471923 6.760493 6.028188 4.840891 46 H 6.473716 7.459106 7.335858 6.169758 4.939682 47 H 6.822302 7.977088 8.128386 7.151773 5.838756 48 H 7.862306 8.963180 8.960309 7.837688 6.555516 26 27 28 29 30 26 C 0.000000 27 C 1.397997 0.000000 28 C 2.413107 1.389584 0.000000 29 C 2.832451 2.435899 1.389670 0.000000 30 C 2.450531 2.795529 2.389645 1.394592 0.000000 31 C 1.398301 2.385155 2.727728 2.398758 1.387516 32 H 5.612285 5.557675 6.377278 7.167277 7.210314 33 H 3.044062 3.476312 3.858795 3.892418 3.499711 34 H 3.210506 3.628358 5.017522 5.901067 5.656590 35 H 2.760816 4.045459 5.002313 5.054900 4.096502 36 H 7.316437 8.353756 9.641692 10.052916 9.215666 37 H 8.359234 9.191552 10.561754 11.189850 10.525117 38 H 10.073090 10.678235 12.067208 12.879758 12.392128 39 H 8.155938 8.222882 9.522625 10.645726 10.602233 40 H 5.905524 6.168292 7.522051 8.520232 8.338639 41 H 2.150446 1.081449 2.148978 3.409429 3.876811 42 H 3.915772 3.409221 2.147431 1.083646 2.170201 43 H 3.415504 3.878815 3.388971 2.170862 1.083973 44 H 2.734010 3.974237 4.903732 4.955532 4.025219 45 H 3.466033 4.490967 5.710603 6.128923 5.424433 46 H 3.342535 3.694488 4.799477 5.511955 5.283095 47 H 4.029746 4.760200 5.690968 6.022486 5.463303 48 H 2.684070 3.213283 3.975066 4.304495 3.919758 31 32 33 34 35 31 C 0.000000 32 H 6.483418 0.000000 33 H 3.046030 4.167449 0.000000 34 H 4.450327 4.857725 4.846659 0.000000 35 H 2.821538 7.141290 4.803770 3.538814 0.000000 36 H 7.849250 8.723518 8.573761 5.297113 5.226366 37 H 9.141584 8.332139 9.279067 5.689219 6.841232 38 H 11.037267 9.026960 10.870233 7.053856 8.964169 39 H 9.441910 7.172127 9.364709 4.997496 8.084574 40 H 7.128371 6.297402 7.466075 2.751309 5.625607 41 H 3.373403 5.183128 4.022460 3.191388 4.534316 42 H 3.394544 7.940269 4.654827 6.953842 6.063627 43 H 2.135922 8.011734 4.049579 6.574083 4.562534 44 H 2.792456 5.177687 2.741108 3.623886 2.604648 45 H 4.102103 4.600002 3.821197 2.525453 3.063920 46 H 4.281659 7.317409 6.163867 2.697757 3.063310 47 H 4.465214 8.552111 6.812294 3.957917 2.528347 48 H 3.114371 7.831561 5.679436 3.790955 2.480745 36 37 38 39 40 36 H 0.000000 37 H 2.319306 0.000000 38 H 4.727440 2.461979 0.000000 39 H 6.312329 4.961353 4.304713 0.000000 40 H 4.767089 4.301899 4.961761 2.477268 0.000000 41 H 8.273465 8.878275 10.160949 7.393812 5.499411 42 H 11.117488 12.273408 13.952481 11.627610 9.544750 43 H 9.708742 11.152946 13.124924 11.555080 9.248419 44 H 6.016416 7.077482 9.017323 8.238593 6.053759 45 H 4.817658 5.497612 7.297160 6.592293 4.522367 46 H 5.846467 6.912837 8.486308 6.391631 4.055729 47 H 5.425094 7.013889 8.910079 7.564771 5.174106 48 H 6.740230 8.146863 9.955296 8.097954 5.712407 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960189 2.535914 0.000000 44 H 4.462953 5.952495 4.499469 0.000000 45 H 4.571723 7.184532 6.068134 1.775097 0.000000 46 H 3.532672 6.474664 6.117367 4.771685 4.395204 47 H 4.927610 6.944423 6.044586 4.952110 4.849982 48 H 3.563950 5.207846 4.621833 4.450232 4.753670 46 47 48 46 H 0.000000 47 H 1.778624 0.000000 48 H 1.773144 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320770 0.0727495 0.0650923 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8285273513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7698811288 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000548 0.000233 -0.000355 Rot= 1.000000 -0.000001 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120223 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001861 0.000006379 -0.000021800 2 9 0.000001908 0.000001384 -0.000003272 3 9 0.000005316 -0.000000666 -0.000003345 4 8 0.000000190 0.000005310 0.000002626 5 7 0.000001406 0.000005427 -0.000007883 6 7 0.000002570 -0.000003040 -0.000009020 7 7 0.000004744 0.000002951 0.000000371 8 7 -0.000006855 0.000000361 0.000001061 9 7 0.027137397 -0.015857294 0.024748822 10 6 -0.000002164 0.000000771 -0.000001038 11 6 -0.000006808 0.000003819 0.000008729 12 6 -0.000005533 -0.000000658 0.000001073 13 6 0.000000827 -0.000012440 0.000004707 14 6 -0.000005142 -0.000000550 -0.000004286 15 6 -0.000000362 0.000003881 -0.000002807 16 6 -0.000022048 0.000008825 -0.000000392 17 6 0.000026278 -0.000000866 -0.000002850 18 6 -0.000037314 0.000006336 -0.000007255 19 6 -0.026547787 0.015515144 -0.024211639 20 6 0.000076308 -0.000039108 0.000069996 21 6 -0.000061934 0.000038754 -0.000128055 22 6 0.000403388 -0.000164405 -0.000155682 23 6 -0.000764115 0.000446598 -0.000701316 24 6 -0.000074448 -0.000029511 0.000460038 25 6 -0.000117971 0.000066889 -0.000039944 26 6 0.000013217 0.000001376 0.000003122 27 6 -0.000001466 -0.000000191 -0.000001327 28 6 -0.000004678 0.000001746 0.000003334 29 6 0.000001481 -0.000000204 -0.000000350 30 6 -0.000000684 -0.000000364 -0.000000074 31 6 -0.000001431 -0.000000283 0.000000905 32 1 -0.000000391 0.000000661 0.000000545 33 1 -0.000000635 0.000000107 0.000000628 34 1 -0.000007428 -0.000009916 0.000007618 35 1 0.000004219 0.000003133 -0.000002235 36 1 0.000002762 0.000001045 -0.000002313 37 1 -0.000010683 0.000004203 -0.000010682 38 1 -0.000008427 0.000000502 0.000017763 39 1 0.000015242 -0.000004150 -0.000010528 40 1 -0.000011403 0.000004362 -0.000005405 41 1 0.000000001 0.000000419 0.000001343 42 1 0.000000388 0.000000005 -0.000000264 43 1 0.000000101 -0.000000120 -0.000000300 44 1 -0.000007342 -0.000008849 0.000001368 45 1 0.000009044 0.000003229 0.000001603 46 1 0.000002966 0.000002315 -0.000002810 47 1 0.000003317 -0.000002036 0.000004232 48 1 -0.000004160 -0.000001280 -0.000003012 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137397 RMS 0.004665083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040005027 RMS 0.002481838 Search for a local minimum. Step number 272 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312006 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 -0.00002 0.00000 -0.00002 -0.00002 3.31650 R2 3.26914 0.00002 0.00000 0.00003 0.00003 3.26917 R3 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58097 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55921 -0.00000 0.00000 -0.00000 -0.00000 2.55921 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73527 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46455 R14 2.61740 0.00000 0.00000 0.00000 0.00000 2.61741 R15 2.16802 0.04001 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94977 -0.00000 0.00000 -0.00000 -0.00000 2.94976 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06026 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97289 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59526 -0.00001 0.00000 -0.00002 -0.00002 2.59524 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78238 0.00005 0.00000 0.00007 0.00007 2.78244 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65639 -0.00012 0.00000 -0.00014 -0.00014 2.65624 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62248 0.00012 0.00000 0.00015 0.00015 2.62263 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05031 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65426 -0.00034 0.00000 -0.00043 -0.00043 2.65383 R40 2.62451 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.64183 -0.00000 0.00000 -0.00000 -0.00000 2.64183 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62609 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86814 -0.00001 0.00000 -0.00001 -0.00001 1.86814 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91204 A4 2.10185 0.00000 0.00000 0.00001 0.00001 2.10186 A5 2.26488 -0.00000 0.00000 -0.00000 -0.00000 2.26488 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96725 0.00001 0.00000 0.00002 0.00002 1.96727 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14790 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A16 1.90924 -0.00000 0.00000 -0.00000 -0.00000 1.90923 A17 1.85684 0.00000 0.00000 0.00000 0.00000 1.85685 A18 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A19 1.91592 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A20 1.90117 0.00000 0.00000 0.00000 0.00000 1.90117 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A25 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A26 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92624 -0.00001 0.00000 -0.00001 -0.00001 1.92623 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91501 0.00000 0.00000 0.00001 0.00001 1.91501 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90212 0.00000 0.00000 0.00000 0.00000 1.90213 A37 1.89432 -0.00000 0.00000 -0.00000 -0.00000 1.89432 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 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Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032643 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.381471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012814 7.923828 6.659218 2 9 0 -2.049346 10.793514 2.835349 3 9 0 2.376314 9.526436 -0.064951 4 8 0 1.080694 8.396568 4.428191 5 7 0 1.117085 11.148137 5.105307 6 7 0 2.114546 10.853741 5.983035 7 7 0 2.782600 12.458544 4.517627 8 7 0 -0.512449 7.355154 6.482162 9 7 0 3.796561 4.317138 12.037993 10 6 0 3.082659 11.667747 5.588539 11 6 0 1.541968 12.097751 4.238261 12 6 0 -0.119674 10.396317 5.122032 13 6 0 -0.069451 9.166411 4.162153 14 6 0 -1.365100 8.293304 4.346235 15 6 0 -1.340792 7.064664 3.417087 16 6 0 -1.496184 7.844677 5.779643 17 6 0 -2.218590 7.247955 8.039510 18 6 0 -0.891845 7.016707 7.770548 19 6 0 3.000498 4.782495 11.311799 20 6 0 0.106949 6.452328 8.693512 21 6 0 -0.131546 6.384126 10.077073 22 6 0 0.810355 5.836575 10.936784 23 6 0 2.025543 5.348055 10.427006 24 6 0 2.278387 5.421175 9.047543 25 6 0 1.327955 5.967514 8.194752 26 6 0 0.044819 9.657163 2.719401 27 6 0 1.171935 9.350851 1.951170 28 6 0 1.279541 9.837220 0.653938 29 6 0 0.299789 10.633042 0.072621 30 6 0 -0.829564 10.947047 0.828167 31 6 0 -0.934019 10.457492 2.122241 32 1 0 4.037528 11.697579 6.094678 33 1 0 0.921063 12.481594 3.441269 34 1 0 0.968402 8.013177 5.317801 35 1 0 -2.228916 8.914789 4.098221 36 1 0 -2.765000 7.040711 8.947492 37 1 0 -1.053223 6.779904 10.490657 38 1 0 0.618889 5.791211 12.003344 39 1 0 3.217184 5.047679 8.653264 40 1 0 1.521674 6.018139 7.129896 41 1 0 1.961590 8.745297 2.374585 42 1 0 0.425841 10.993670 -0.941454 43 1 0 -1.628419 11.563375 0.431976 44 1 0 -0.946993 11.053771 4.850275 45 1 0 -0.259806 10.057413 6.148741 46 1 0 -0.444064 6.473210 3.611556 47 1 0 -2.222142 6.439462 3.583214 48 1 0 -1.329797 7.378353 2.370494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877022 0.000000 3 F 8.765016 5.440928 0.000000 4 O 4.685912 4.252017 4.810776 0.000000 5 N 5.465059 3.912129 5.563016 2.833892 0.000000 6 N 5.944024 5.220110 6.197452 3.086112 1.360884 7 N 7.663999 5.380528 5.455488 4.405012 2.199199 8 N 2.570324 5.242482 7.478242 2.800258 4.351761 9 N 9.397181 12.680959 13.252742 9.051341 10.094765 10 C 7.233123 5.889127 6.086550 4.006854 2.089735 11 C 6.635413 4.070225 5.081872 3.734648 1.354275 12 C 4.104436 3.018331 5.821636 2.433371 1.447441 13 C 4.054964 2.885803 4.896917 1.409350 2.494923 14 C 2.863802 3.000336 5.914166 2.449344 3.858432 15 C 3.747697 3.839894 5.657013 2.942770 5.056283 16 C 1.755017 4.203628 7.209981 2.961639 4.265764 17 C 1.729971 6.299438 9.590980 5.024561 5.911657 18 C 2.560552 6.321413 8.852946 4.119014 5.311122 19 C 8.226445 11.553505 12.342003 8.008198 9.087859 20 C 4.004570 7.603524 9.555671 4.787610 5.995516 21 C 4.728014 8.692711 10.909818 6.117950 6.998095 22 C 6.104983 9.918790 11.709206 6.999174 7.893852 23 C 6.798225 10.192694 11.298809 6.794995 7.923807 24 C 6.321722 9.283462 9.995015 5.623686 7.048967 25 C 5.002729 7.963645 9.054706 4.488700 6.035561 26 C 5.279747 2.385427 3.633948 2.362647 3.010865 27 C 6.458656 3.638640 2.355017 2.656052 3.630678 28 C 7.625534 4.093231 1.347701 4.044750 4.643230 29 C 7.854708 3.629994 2.357002 4.958087 5.124571 30 C 6.921531 2.353767 3.618487 4.807723 4.703595 31 C 5.596874 1.365792 4.075412 3.691054 3.685471 32 H 8.016684 6.963519 6.739031 4.734630 3.132049 33 H 6.826699 3.469883 4.810852 4.205584 2.141391 34 H 4.202078 4.795794 5.765952 0.975195 3.145669 35 H 2.855732 2.270836 6.238130 3.366148 4.147021 36 H 2.465259 7.207911 10.669399 6.087019 6.834026 37 H 4.452918 8.700865 11.433548 6.627269 7.265926 38 H 6.804190 10.779363 12.754772 8.023970 8.748015 39 H 7.145720 9.726206 9.837358 5.799214 7.363015 40 H 4.941130 7.348437 8.050117 3.626375 5.529876 41 H 6.616463 4.527152 2.594901 2.261611 3.734123 42 H 8.889235 4.520051 2.593333 6.000572 6.088104 43 H 7.344481 2.558528 4.520392 5.773881 5.436013 44 H 4.163705 2.311459 6.126710 3.369035 2.081913 45 H 3.520202 3.837039 6.770601 2.741467 2.043101 46 H 4.241581 4.673805 5.549183 2.586713 5.150089 47 H 3.505753 4.421190 6.632067 3.931027 5.969825 48 H 4.639315 3.520961 4.927567 3.328866 5.260961 6 7 8 9 10 6 N 0.000000 7 N 2.273568 0.000000 8 N 4.403446 6.384460 0.000000 9 N 9.067462 11.129533 7.659267 0.000000 10 C 1.324944 1.364642 5.685228 9.804925 0.000000 11 C 2.218027 1.321886 5.634531 11.245308 2.093295 12 C 2.437684 3.611271 3.354534 10.006189 3.476939 13 C 3.306438 4.370205 2.976464 10.024487 4.269315 14 C 4.619835 5.880646 2.483812 10.080465 5.719505 15 C 5.734156 6.878044 3.188294 10.404870 6.743181 16 C 4.704593 6.417821 1.304186 8.923208 5.968097 17 C 6.000570 8.035284 2.312518 7.794844 7.324279 18 C 5.191956 7.327798 1.385073 6.890567 6.495384 19 C 8.126541 10.253291 6.502674 1.173725 8.953723 20 C 5.545229 7.789207 2.467553 5.418287 6.759904 21 C 6.464018 8.734886 3.743176 4.852594 7.641642 22 C 7.170251 9.431108 4.888717 3.526865 8.232233 23 C 7.075972 9.276473 5.102122 2.606640 8.029120 24 C 6.239457 8.384446 4.255611 3.530799 7.185487 25 C 5.420852 7.600705 2.871515 4.856774 6.508763 26 C 4.045600 4.310081 4.446140 11.376625 4.637119 27 C 4.404898 4.340356 5.229707 11.574581 4.716919 28 C 5.489064 4.904958 6.583317 12.899744 5.563483 29 C 6.186684 5.408779 7.244757 13.974556 6.264211 30 C 5.937100 5.380006 6.705961 13.820887 6.203711 31 C 4.935230 4.853384 5.367600 12.585884 5.441842 32 H 2.102948 2.154299 6.301515 9.479028 1.081130 33 H 3.245749 2.150441 6.130447 12.199610 3.153667 34 H 3.134483 4.867533 1.995407 8.174360 4.230752 35 H 5.116416 6.152185 3.325943 10.976554 6.165440 36 H 6.865651 8.930424 3.354209 7.747459 8.178456 37 H 6.851974 9.090520 4.085509 5.655075 8.063950 38 H 8.006892 10.255288 5.848872 3.503097 9.041768 39 H 6.485082 8.497839 4.893698 3.510806 7.296296 40 H 5.004981 7.063476 2.518894 5.670796 6.060571 41 H 4.182086 4.365190 4.992550 10.786898 4.486313 42 H 7.128805 6.123867 8.320412 14.980116 7.081940 43 H 6.732579 6.078730 7.453809 14.718627 6.985363 44 H 3.270501 3.999237 4.065913 10.933747 4.142474 45 H 2.509809 4.205020 2.734447 9.169960 3.752210 46 H 5.599951 6.859777 3.003811 9.676590 6.582511 47 H 6.637157 7.883521 3.487899 10.593032 7.713443 48 H 6.082128 6.879705 4.192184 11.362708 6.944386 11 12 13 14 15 11 C 0.000000 12 C 2.537121 0.000000 13 C 3.345925 1.560948 0.000000 14 C 4.789208 2.564294 1.573184 0.000000 15 C 5.858037 3.936734 2.566860 1.540605 0.000000 16 C 5.449299 2.972893 2.529588 1.507682 2.492837 17 C 7.218851 4.778002 4.830441 3.932108 4.708600 18 C 6.649624 4.362642 4.279961 3.685049 4.376811 19 C 10.279845 8.919848 8.930887 8.938865 9.294169 20 C 7.333440 5.325587 5.284938 4.945193 5.505594 21 C 8.338937 6.375754 6.536914 6.165154 6.803001 22 C 9.198250 7.447653 7.599835 7.362300 7.917164 23 C 9.170213 7.630836 7.630021 7.559545 7.963537 24 C 8.261245 6.775867 6.588336 6.605030 6.892137 25 C 7.299276 5.581356 5.333623 5.241462 5.581401 26 C 3.241120 2.519136 1.528212 2.548445 3.021214 27 C 3.593489 3.579891 2.542342 3.645722 3.699914 28 C 4.245732 4.715321 3.818028 4.796963 4.710435 29 C 4.587041 5.072331 4.360232 5.148787 5.158516 30 C 4.310107 4.386858 3.855373 4.439139 4.694333 31 C 3.646711 3.108962 2.564295 3.133000 3.654227 32 H 3.135960 4.463368 5.196994 6.620765 7.586812 33 H 1.080766 2.873409 3.534294 4.856673 5.870239 34 H 4.263581 2.627087 1.934582 2.543156 3.137638 35 H 4.936641 2.773448 2.175015 1.092672 2.162330 36 H 8.142511 5.735153 5.889317 4.969937 5.710895 37 H 8.608540 6.540037 6.834704 6.335737 7.085137 38 H 10.045947 8.312938 8.564465 8.296264 8.898643 39 H 8.485405 7.225797 6.923582 7.076856 7.229171 40 H 6.732284 5.088613 4.609858 4.610706 4.803528 41 H 3.858538 3.821779 2.738223 3.893400 3.849294 42 H 5.412410 6.117212 5.443437 6.201540 6.128210 43 H 4.982441 5.063098 4.700005 5.107262 5.406664 44 H 2.767559 1.091125 2.192195 2.837084 4.257004 45 H 3.325553 1.090240 2.185555 2.753685 4.193687 46 H 5.997711 4.216341 2.774315 2.168134 1.091676 47 H 6.827433 4.737618 3.522144 2.180241 1.093276 48 H 5.831664 4.259515 2.827662 2.177599 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446415 0.000000 18 C 2.239300 1.373341 0.000000 19 C 7.758986 6.635153 5.716862 0.000000 20 C 3.605455 2.543397 1.472405 4.244573 0.000000 21 C 4.739552 3.041976 2.509636 3.728200 1.405622 22 C 5.995724 4.422748 3.783550 2.459359 2.430268 23 C 6.343002 5.227085 4.283962 1.432918 2.811659 24 C 5.549768 4.957424 3.771845 2.460937 2.429765 25 C 4.163203 3.773805 2.491640 3.730637 1.405226 26 C 3.876193 6.263454 5.776109 10.311534 6.779737 27 C 4.903531 7.279128 6.600952 10.575202 7.415848 28 C 6.160172 8.572507 7.957156 11.920651 8.801546 29 C 6.600803 9.015119 8.588128 12.955380 9.583075 30 C 5.881002 8.222903 7.977976 12.750593 9.107316 31 C 4.529836 6.853124 6.613936 11.494955 7.765729 32 H 6.750264 7.919630 7.001273 8.724229 7.050961 33 H 5.728182 7.641480 7.203768 11.204705 8.037468 34 H 2.513140 4.260302 3.235651 7.105965 3.817561 35 H 2.123491 4.279275 4.344704 9.821320 5.712852 36 H 3.505927 1.079790 2.212348 6.628006 2.942582 37 H 4.850114 2.754137 2.735162 4.593101 2.164032 38 H 6.886561 5.087767 4.658404 2.677276 3.413818 39 H 6.188435 5.896231 4.641161 2.680501 3.412949 40 H 3.777154 4.040968 2.689359 4.604568 2.152873 41 H 4.935760 7.197729 6.344015 9.831425 6.973251 42 H 7.667038 10.083705 9.667032 13.976758 10.656362 43 H 6.514886 8.766169 8.664258 13.630032 9.868499 44 H 3.385796 5.125662 4.982862 9.831728 6.087244 45 H 2.561457 3.912147 3.503658 8.069170 4.427980 46 H 2.772811 4.832799 4.218188 8.603329 5.111783 47 H 2.706648 4.529044 4.431327 9.473782 5.616046 48 H 3.444915 5.739747 5.429841 10.268246 6.549986 21 22 23 24 25 21 C 0.000000 22 C 1.387838 0.000000 23 C 2.418456 1.405421 0.000000 24 C 2.791950 2.428355 1.404348 0.000000 25 C 2.418024 2.793527 2.419362 1.388906 0.000000 26 C 8.054764 9.094412 9.049799 7.935856 6.726026 27 C 8.748189 9.655161 9.412269 8.186886 7.103072 28 C 10.134618 11.043650 10.780629 9.536863 8.475898 29 C 10.877886 11.886834 11.752558 10.565399 9.423020 30 C 10.336815 11.445104 11.473363 10.380403 9.149711 31 C 8.973050 10.104053 10.189920 9.145701 7.883643 32 H 7.840499 8.259056 7.945666 7.155923 6.677256 33 H 9.073092 10.017549 10.045286 9.117136 8.074305 34 H 5.149210 6.027897 5.858703 4.727104 3.548361 35 H 6.822748 8.091880 8.418761 7.550954 6.174085 36 H 2.939751 4.265019 5.291819 5.297986 4.297749 37 H 1.084980 2.135843 3.396034 3.876642 3.406048 38 H 2.150633 1.084559 2.158681 3.409929 3.878045 39 H 3.876508 3.410227 2.157868 1.084571 2.150701 40 H 3.398961 3.877027 3.402033 2.146241 1.083517 41 H 8.323741 9.115770 8.739956 7.461804 6.480117 42 H 11.956861 12.955155 12.793510 11.587265 10.466438 43 H 11.049577 12.210441 12.324052 11.279085 10.015713 44 H 7.056200 8.206888 8.514170 7.729571 6.498533 45 H 5.379710 6.471945 6.760505 6.028282 4.840911 46 H 6.473679 7.459078 7.335891 6.169966 4.939784 47 H 6.822306 7.977124 8.128437 7.151962 5.838853 48 H 7.862293 8.963184 8.960346 7.837891 6.555616 26 27 28 29 30 26 C 0.000000 27 C 1.397997 0.000000 28 C 2.413109 1.389584 0.000000 29 C 2.832454 2.435899 1.389669 0.000000 30 C 2.450533 2.795528 2.389644 1.394592 0.000000 31 C 1.398303 2.385155 2.727728 2.398759 1.387517 32 H 5.612265 5.557645 6.377231 7.167225 7.210272 33 H 3.044061 3.476331 3.858813 3.892418 3.499690 34 H 3.210511 3.628361 5.017525 5.901073 5.656597 35 H 2.760822 4.045462 5.002323 5.054919 4.096525 36 H 7.316422 8.353725 9.641670 10.052916 9.215683 37 H 8.359230 9.191514 10.561723 11.189852 10.525151 38 H 10.073071 10.678160 12.067132 12.879725 12.392145 39 H 8.156100 8.223040 9.522781 10.645887 10.602398 40 H 5.905596 6.168346 7.522103 8.520298 8.338720 41 H 2.150444 1.081449 2.148979 3.409429 3.876810 42 H 3.915774 3.409221 2.147431 1.083646 2.170202 43 H 3.415506 3.878814 3.388970 2.170862 1.083973 44 H 2.734014 3.974242 4.903743 4.955548 4.025237 45 H 3.466031 4.490959 5.710599 6.128926 5.424443 46 H 3.342529 3.694476 4.799466 5.511949 5.283094 47 H 4.029750 4.760201 5.690975 6.022500 5.463321 48 H 2.684080 3.213293 3.975077 4.304507 3.919769 31 32 33 34 35 31 C 0.000000 32 H 6.483391 0.000000 33 H 3.046006 4.167447 0.000000 34 H 4.450335 4.857766 4.846686 0.000000 35 H 2.821557 7.141294 4.803754 3.538802 0.000000 36 H 7.849263 8.723494 8.573725 5.297040 5.226374 37 H 9.141621 8.332101 9.279059 5.689144 6.841288 38 H 11.037296 9.026883 10.870220 7.053778 8.964246 39 H 9.442077 7.172203 9.364836 4.997650 8.084736 40 H 7.128457 6.297399 7.466121 2.751359 5.625706 41 H 3.373402 5.183105 4.022490 3.191386 4.534313 42 H 3.394545 7.940210 4.654828 6.953847 6.063647 43 H 2.135923 8.011689 4.049547 6.574091 4.562560 44 H 2.792469 5.177690 2.741096 3.623883 2.604641 45 H 4.102113 4.600016 3.821193 2.525442 3.063921 46 H 4.281660 7.317417 6.163866 2.697746 3.063307 47 H 4.465228 8.552117 6.812286 3.957896 2.528344 48 H 3.114381 7.831568 5.679437 3.790956 2.480745 36 37 38 39 40 36 H 0.000000 37 H 2.319387 0.000000 38 H 4.727599 2.462052 0.000000 39 H 6.312311 4.961149 4.304302 0.000000 40 H 4.767063 4.301755 4.961554 2.477336 0.000000 41 H 8.273413 8.878203 10.160830 7.393964 5.499445 42 H 11.117491 12.273411 13.952443 11.627769 9.544813 43 H 9.708775 11.153004 13.124970 11.555247 9.248506 44 H 6.016393 7.077508 9.017368 8.238703 6.053807 45 H 4.817623 5.497618 7.297189 6.592384 4.522397 46 H 5.846453 6.912826 8.486289 6.391846 4.055852 47 H 5.425097 7.013917 8.910122 7.564967 5.174227 48 H 6.740231 8.146881 9.955311 8.098165 5.712528 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462953 5.952513 4.499489 0.000000 45 H 4.571707 7.184537 6.068149 1.775097 0.000000 46 H 3.532654 6.474658 6.117369 4.771677 4.395199 47 H 4.927603 6.944440 6.044608 4.952100 4.849975 48 H 3.563957 5.207858 4.621844 4.450231 4.753672 46 47 48 46 H 0.000000 47 H 1.778624 0.000000 48 H 1.773145 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319354 0.0726971 0.0650414 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9564825470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.8978505024 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000521 -0.000241 0.000368 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157221 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000267 -0.000009114 0.000010721 2 9 -0.000000872 -0.000000549 0.000001837 3 9 -0.000002200 0.000001032 0.000002408 4 8 -0.000004492 -0.000004228 0.000015674 5 7 -0.000005156 0.000002560 -0.000008555 6 7 0.000003927 -0.000007527 -0.000004376 7 7 -0.000003538 -0.000001224 0.000000043 8 7 0.000001168 -0.000010520 -0.000004312 9 7 -0.015867598 0.009274001 -0.014472221 10 6 0.000000400 0.000000063 0.000001344 11 6 -0.000003450 0.000009758 0.000004371 12 6 0.000000720 0.000003653 -0.000000824 13 6 0.000005473 -0.000003355 0.000002413 14 6 -0.000006095 0.000003408 -0.000007222 15 6 -0.000002012 -0.000001799 -0.000000077 16 6 0.000009454 -0.000000253 0.000001148 17 6 -0.000012364 0.000011036 0.000004658 18 6 0.000021230 -0.000008221 0.000002606 19 6 0.015522288 -0.009072528 0.014159153 20 6 -0.000044198 0.000025327 -0.000040563 21 6 0.000030485 -0.000035336 0.000072704 22 6 -0.000235978 0.000097656 0.000091277 23 6 0.000446555 -0.000261432 0.000410360 24 6 0.000043401 0.000017245 -0.000268675 25 6 0.000075220 -0.000024624 0.000025437 26 6 0.000010056 0.000000852 0.000000024 27 6 -0.000000010 -0.000002128 0.000000040 28 6 0.000003542 -0.000000261 -0.000001551 29 6 -0.000000196 0.000000362 0.000000315 30 6 0.000000255 -0.000000745 -0.000000451 31 6 0.000001061 -0.000000546 -0.000000934 32 1 -0.000000715 0.000000595 0.000000595 33 1 -0.000000493 0.000000718 0.000000364 34 1 0.000000881 -0.000000182 -0.000007465 35 1 0.000003579 0.000004587 -0.000001965 36 1 -0.000001568 0.000002147 0.000001686 37 1 0.000004482 -0.000005881 0.000006046 38 1 0.000004040 -0.000000753 -0.000010451 39 1 -0.000008642 0.000003321 0.000006610 40 1 0.000006529 -0.000003783 0.000003305 41 1 0.000000876 0.000000780 -0.000000210 42 1 0.000000354 -0.000000069 0.000000135 43 1 0.000000292 -0.000000191 -0.000000131 44 1 -0.000008050 -0.000009203 0.000000880 45 1 0.000010118 0.000005926 0.000003859 46 1 0.000003001 0.000002560 -0.000003792 47 1 0.000002931 -0.000003524 0.000002435 48 1 -0.000004426 0.000000390 0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867598 RMS 0.002727907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023392936 RMS 0.001451256 Search for a local minimum. Step number 273 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311986 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00001 0.00000 0.00002 0.00002 3.31652 R2 3.26917 -0.00001 0.00000 -0.00003 -0.00003 3.26914 R3 2.58097 0.00000 0.00000 0.00000 0.00000 2.58098 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55921 0.00000 0.00000 0.00000 0.00000 2.55921 R9 2.73527 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57880 0.00000 0.00000 0.00000 0.00000 2.57880 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.46455 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94976 0.00000 0.00000 0.00000 0.00000 2.94976 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R21 2.97289 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59524 0.00001 0.00000 0.00002 0.00002 2.59526 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78244 -0.00003 0.00000 -0.00007 -0.00007 2.78238 R32 2.70782 -0.00051 0.00000 -0.00109 -0.00109 2.70674 R33 2.65624 0.00007 0.00000 0.00015 0.00015 2.65639 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62263 -0.00007 0.00000 -0.00015 -0.00015 2.62248 R36 2.05031 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65383 0.00020 0.00000 0.00043 0.00043 2.65426 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62451 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64183 0.00000 0.00000 0.00000 0.00000 2.64183 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62609 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86814 0.00000 0.00000 0.00001 0.00001 1.86814 A3 1.91204 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A5 2.26488 0.00000 0.00000 0.00000 0.00000 2.26488 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96727 -0.00001 0.00000 -0.00001 -0.00001 1.96725 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01420 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14790 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A16 1.90923 0.00000 0.00000 0.00000 0.00000 1.90923 A17 1.85685 -0.00000 0.00000 -0.00000 -0.00000 1.85685 A18 1.92410 -0.00000 0.00000 -0.00000 -0.00000 1.92410 A19 1.91591 0.00000 0.00000 0.00000 0.00000 1.91592 A20 1.90117 0.00000 0.00000 0.00000 0.00000 1.90117 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92502 0.00000 0.00000 0.00000 0.00000 1.92503 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A25 1.90702 0.00000 0.00000 0.00000 0.00000 1.90703 A26 1.92866 -0.00000 0.00000 -0.00001 -0.00001 1.92866 A27 1.93804 -0.00000 0.00000 -0.00000 -0.00000 1.93804 A28 1.92623 0.00000 0.00000 0.00001 0.00001 1.92624 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91501 -0.00000 0.00000 -0.00001 -0.00001 1.91501 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A34 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90212 A37 1.89432 0.00000 0.00000 0.00000 0.00000 1.89432 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16306 A42 1.93162 -0.00001 0.00000 -0.00002 -0.00002 1.93160 A43 2.11015 0.00000 0.00000 0.00001 0.00001 2.11016 A44 2.24111 0.00000 0.00000 0.00001 0.00001 2.24112 A45 1.98849 0.00001 0.00000 0.00002 0.00002 1.98851 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21068 -0.00001 0.00000 -0.00001 -0.00001 2.21067 A48 2.11824 -0.00002 0.00000 -0.00004 -0.00004 2.11820 A49 2.09344 -0.00002 0.00000 -0.00005 -0.00005 2.09339 A50 2.07151 0.00004 0.00000 0.00009 0.00009 2.07160 A51 2.11032 0.00001 0.00000 0.00003 0.00003 2.11035 A52 2.09629 0.00000 0.00000 0.00000 0.00000 2.09630 A53 2.07638 -0.00002 0.00000 -0.00003 -0.00003 2.07635 A54 2.09355 -0.00004 0.00000 -0.00009 -0.00009 2.09346 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09970 -0.00000 0.00000 -0.00001 -0.00001 2.09969 A59 2.08733 0.00001 0.00000 0.00002 0.00002 2.08735 A60 2.09486 -0.00004 0.00000 -0.00009 -0.00009 2.09477 A61 2.08864 0.00002 0.00000 0.00004 0.00004 2.08868 A62 2.09969 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10875 0.00001 0.00000 0.00003 0.00003 2.10877 A64 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A65 2.09377 -0.00001 0.00000 -0.00003 -0.00003 2.09374 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13487 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A70 2.09005 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07176 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07922 -0.00000 0.00000 -0.00000 -0.00000 2.07922 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13964 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14453 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D2 3.13267 -0.00000 0.00000 -0.00000 -0.00000 3.13267 D3 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D4 -3.10977 -0.00000 0.00000 -0.00000 -0.00000 -3.10977 D5 1.16522 0.00000 0.00000 0.00000 0.00000 1.16522 D6 -0.95032 0.00000 0.00000 0.00000 0.00000 -0.95032 D7 -3.04902 0.00000 0.00000 0.00001 0.00001 -3.04901 D8 0.01100 -0.00000 0.00000 -0.00000 -0.00000 0.01100 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01337 0.00000 0.00000 0.00000 0.00000 -0.01337 D11 3.12864 0.00000 0.00000 0.00000 0.00000 3.12864 D12 -3.05257 0.00000 0.00000 0.00000 0.00000 -3.05257 D13 0.08943 0.00000 0.00000 0.00000 0.00000 0.08944 D14 -1.58685 0.00001 0.00000 0.00002 0.00002 -1.58684 D15 2.55765 0.00001 0.00000 0.00002 0.00002 2.55766 D16 0.50661 0.00001 0.00000 0.00002 0.00002 0.50663 D17 1.44280 0.00001 0.00000 0.00002 0.00002 1.44282 D18 -0.69588 0.00001 0.00000 0.00002 0.00002 -0.69587 D19 -2.74692 0.00001 0.00000 0.00002 0.00002 -2.74690 D20 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D21 3.12869 -0.00000 0.00000 -0.00000 -0.00000 3.12869 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13620 0.00000 0.00000 0.00000 0.00000 -3.13620 D24 0.00917 -0.00000 0.00000 -0.00000 -0.00000 0.00917 D25 -3.13286 -0.00000 0.00000 -0.00000 -0.00000 -3.13286 D26 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D27 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 D28 0.01295 0.00000 0.00000 0.00000 0.00000 0.01295 D29 -3.13905 -0.00000 0.00000 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-1.04644 D48 -0.03467 0.00000 0.00000 0.00000 0.00000 -0.03467 D49 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 D51 -1.06392 0.00000 0.00000 0.00000 0.00000 -1.06392 D52 -2.13104 -0.00000 0.00000 -0.00000 -0.00000 -2.13104 D53 1.04662 -0.00000 0.00000 -0.00000 -0.00000 1.04662 D54 0.99794 -0.00000 0.00000 -0.00000 -0.00000 0.99793 D55 3.09687 -0.00000 0.00000 -0.00000 -0.00000 3.09686 D56 -1.08943 -0.00000 0.00000 -0.00000 -0.00000 -1.08943 D57 -1.13619 -0.00001 0.00000 -0.00001 -0.00001 -1.13620 D58 0.96274 -0.00000 0.00000 -0.00001 -0.00001 0.96273 D59 3.05963 -0.00000 0.00000 -0.00001 -0.00001 3.05962 D60 3.07460 -0.00000 0.00000 -0.00001 -0.00001 3.07460 D61 -1.10965 -0.00000 0.00000 -0.00001 -0.00001 -1.10966 D62 0.98724 -0.00000 0.00000 -0.00001 -0.00001 0.98723 D63 2.35499 0.00000 0.00000 0.00000 0.00000 2.35499 D64 -0.79600 0.00000 0.00000 0.00000 0.00000 -0.79600 D65 -1.78706 0.00000 0.00000 0.00001 0.00001 -1.78705 D66 1.34513 0.00000 0.00000 0.00000 0.00000 1.34514 D67 0.29371 0.00000 0.00000 0.00001 0.00001 0.29371 D68 -2.85728 0.00000 0.00000 0.00000 0.00000 -2.85728 D69 -0.01298 0.00000 0.00000 0.00000 0.00000 -0.01298 D70 3.13992 0.00000 0.00000 0.00000 0.00000 3.13993 D71 3.10198 0.00000 0.00000 0.00000 0.00000 3.10198 D72 -0.02831 0.00000 0.00000 0.00000 0.00000 -0.02830 D73 2.87908 0.00001 0.00000 0.00003 0.00003 2.87910 D74 -0.26308 0.00001 0.00000 0.00003 0.00003 -0.26305 D75 -0.27438 0.00001 0.00000 0.00003 0.00003 -0.27436 D76 2.86664 0.00001 0.00000 0.00003 0.00003 2.86667 D77 3.12890 0.00000 0.00000 0.00000 0.00000 3.12890 D78 -0.03389 0.00000 0.00000 0.00000 0.00000 -0.03389 D79 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D80 3.10826 0.00000 0.00000 0.00000 0.00000 3.10826 D81 -3.13209 -0.00000 0.00000 -0.00000 -0.00000 -3.13209 D82 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D83 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D84 -3.13901 -0.00000 0.00000 -0.00000 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0.02076 D103 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02593 0.00000 0.00000 0.00000 0.00000 -0.02592 D106 3.10591 0.00000 0.00000 0.00000 0.00000 3.10592 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D109 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D110 0.00232 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D111 0.01289 0.00000 0.00000 0.00000 0.00000 0.01289 D112 -3.12683 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D113 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D116 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13355 0.00000 0.00000 0.00000 0.00000 3.13355 D122 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D123 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032665 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.632695D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012267 7.923382 6.659836 2 9 0 -2.049259 10.793133 2.835948 3 9 0 2.376211 9.526354 -0.064768 4 8 0 1.081072 8.396393 4.428495 5 7 0 1.117332 11.147974 5.105599 6 7 0 2.114906 10.853633 5.983220 7 7 0 2.782689 12.458509 4.517769 8 7 0 -0.511875 7.354856 6.482601 9 7 0 3.779275 4.327760 12.021392 10 6 0 3.082919 11.667716 5.588637 11 6 0 1.542057 12.097634 4.238523 12 6 0 -0.119365 10.396064 5.122443 13 6 0 -0.069146 9.166163 4.162556 14 6 0 -1.364730 8.292976 4.346743 15 6 0 -1.340425 7.064340 3.417588 16 6 0 -1.495680 7.844328 5.780156 17 6 0 -2.217932 7.247551 8.040066 18 6 0 -0.891184 7.016383 7.771003 19 6 0 3.001096 4.782594 11.311616 20 6 0 0.107675 6.452064 8.693878 21 6 0 -0.130810 6.383829 10.077518 22 6 0 0.811060 5.836372 10.937195 23 6 0 2.026445 5.347882 10.427243 24 6 0 2.279264 5.421064 9.047548 25 6 0 1.328736 5.967345 8.194953 26 6 0 0.044968 9.656923 2.719795 27 6 0 1.172034 9.350684 1.951462 28 6 0 1.279488 9.837063 0.654222 29 6 0 0.299629 10.632824 0.072997 30 6 0 -0.829674 10.946754 0.828648 31 6 0 -0.933977 10.457189 2.122730 32 1 0 4.037839 11.697609 6.094676 33 1 0 0.921042 12.481447 3.441602 34 1 0 0.968884 8.012991 5.318105 35 1 0 -2.228602 8.914414 4.098802 36 1 0 -2.764274 7.040271 8.948084 37 1 0 -1.052506 6.779535 10.491119 38 1 0 0.619630 5.790975 12.003747 39 1 0 3.218048 5.047660 8.653185 40 1 0 1.522351 6.018034 7.130083 41 1 0 1.961768 8.745180 2.374801 42 1 0 0.425564 10.993462 -0.941089 43 1 0 -1.628606 11.563031 0.432533 44 1 0 -0.946760 11.053456 4.850769 45 1 0 -0.259370 10.057148 6.149167 46 1 0 -0.443643 6.472941 3.611977 47 1 0 -2.221721 6.439081 3.583785 48 1 0 -1.329539 7.378037 2.370998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876984 0.000000 3 F 8.765017 5.440925 0.000000 4 O 4.685941 4.252004 4.810781 0.000000 5 N 5.465092 3.912100 5.563014 2.833899 0.000000 6 N 5.944079 5.220082 6.197428 3.086100 1.360885 7 N 7.664029 5.380494 5.455493 4.405026 2.199195 8 N 2.570330 5.242459 7.478268 2.800291 4.351803 9 N 9.370156 12.654850 13.231373 9.026968 10.071219 10 C 7.233173 5.889095 6.086530 4.006853 2.089734 11 C 6.635435 4.070195 5.081891 3.734673 1.354277 12 C 4.104462 3.018313 5.821637 2.433371 1.447437 13 C 4.054981 2.885787 4.896916 1.409351 2.494922 14 C 2.863805 3.000311 5.914160 2.449352 3.858433 15 C 3.747691 3.839876 5.657004 2.942778 5.056285 16 C 1.755028 4.203601 7.209986 2.961657 4.265787 17 C 1.729957 6.299401 9.591008 5.024610 5.911716 18 C 2.560533 6.321372 8.852974 4.119051 5.311173 19 C 8.225821 11.552904 12.341630 8.007708 9.087424 20 C 4.004515 7.603459 9.555700 4.787631 5.995559 21 C 4.727956 8.692683 10.909931 6.118050 6.998208 22 C 6.104853 9.918725 11.709349 6.999270 7.893949 23 C 6.798174 10.192639 11.298861 6.795008 7.923853 24 C 6.321634 9.283276 9.994854 5.623513 7.048868 25 C 5.002696 7.963543 9.054653 4.488632 6.035538 26 C 5.279751 2.385425 3.633942 2.362647 3.010857 27 C 6.458665 3.638640 2.355013 2.656057 3.630678 28 C 7.625532 4.093233 1.347697 4.044755 4.643225 29 C 7.854692 3.629996 2.357000 4.958089 5.124559 30 C 6.921506 2.353771 3.618484 4.807722 4.703576 31 C 5.596856 1.365794 4.075408 3.691050 3.685452 32 H 8.016744 6.963487 6.738999 4.734623 3.132049 33 H 6.826705 3.469857 4.810897 4.205620 2.141394 34 H 4.202122 4.795777 5.765949 0.975187 3.145681 35 H 2.855726 2.270804 6.238116 3.366153 4.147012 36 H 2.465251 7.207872 10.669428 6.087071 6.834090 37 H 4.452839 8.700812 11.433629 6.627352 7.266036 38 H 6.804059 10.779290 12.754908 8.024062 8.748119 39 H 7.145631 9.726008 9.837180 5.799025 7.362894 40 H 4.941078 7.348304 8.050048 3.626279 5.529816 41 H 6.616487 4.527152 2.594898 2.261622 3.734132 42 H 8.889215 4.520054 2.593332 6.000574 6.088091 43 H 7.344444 2.558534 4.520390 5.773878 5.435991 44 H 4.163701 2.311444 6.126719 3.369036 2.081910 45 H 3.520253 3.837029 6.770599 2.741460 2.043096 46 H 4.241586 4.673786 5.549177 2.586721 5.150095 47 H 3.505739 4.421173 6.632057 3.931036 5.969830 48 H 4.639301 3.520946 4.927556 3.328872 5.260955 6 7 8 9 10 6 N 0.000000 7 N 2.273568 0.000000 8 N 4.403498 6.384512 0.000000 9 N 9.045256 11.108854 7.632528 0.000000 10 C 1.324944 1.364643 5.685285 9.784692 0.000000 11 C 2.218031 1.321884 5.634577 11.222706 2.093297 12 C 2.437678 3.611264 3.354554 9.980942 3.476932 13 C 3.306426 4.370203 2.976483 9.999089 4.269307 14 C 4.619836 5.880646 2.483812 10.054052 5.719506 15 C 5.734154 6.878047 3.188291 10.379096 6.743181 16 C 4.704623 6.417844 1.304179 8.896315 5.968127 17 C 6.000661 8.035352 2.312540 7.768052 7.324369 18 C 5.192036 7.327866 1.385070 6.863504 6.495469 19 C 8.126170 10.252986 6.502067 1.147266 8.953440 20 C 5.545309 7.789286 2.467513 5.391258 6.760002 21 C 6.464183 8.735046 3.743198 4.826472 7.641830 22 C 7.170410 9.431280 4.888696 3.501671 8.232435 23 C 7.076048 9.276573 5.102079 2.579607 8.029231 24 C 6.239385 8.384388 4.255462 3.505580 7.185442 25 C 5.420852 7.600715 2.871443 4.830633 6.508784 26 C 4.045578 4.310071 4.446155 11.351860 4.637099 27 C 4.404877 4.340359 5.229733 11.551232 4.716901 28 C 5.489040 4.904955 6.583338 12.876875 5.563461 29 C 6.186658 5.408762 7.244767 13.950839 6.264183 30 C 5.937073 5.379979 6.705961 13.796050 6.203681 31 C 4.935204 4.853359 5.367598 12.560579 5.441813 32 H 2.102947 2.154300 6.301577 9.460839 1.081130 33 H 3.245753 2.150440 6.130486 12.176408 3.153669 34 H 3.134484 4.867551 1.995454 8.149434 4.230761 35 H 5.116412 6.152169 3.325939 10.949859 6.165431 36 H 6.865751 8.930498 3.354232 7.721462 8.178557 37 H 6.852147 9.090675 4.085522 5.630190 8.064141 38 H 8.007065 10.255472 5.848853 3.482049 9.041986 39 H 6.484980 8.497759 4.893559 3.489706 7.296222 40 H 5.004941 7.063452 2.518810 5.645851 6.060555 41 H 4.182070 4.365207 4.992587 10.764462 4.486304 42 H 7.128779 6.123849 8.320422 14.956767 7.081912 43 H 6.732552 6.078697 7.453801 14.693399 6.985330 44 H 3.270501 3.999231 4.065912 10.908173 4.142473 45 H 2.509803 4.205010 2.734469 9.144374 3.752201 46 H 5.599949 6.859789 3.003816 9.651585 6.582515 47 H 6.637160 7.883525 3.487887 10.567064 7.713447 48 H 6.082115 6.879698 4.192183 11.337296 6.944374 11 12 13 14 15 11 C 0.000000 12 C 2.537120 0.000000 13 C 3.345933 1.560948 0.000000 14 C 4.789211 2.564297 1.573187 0.000000 15 C 5.858044 3.936737 2.566864 1.540606 0.000000 16 C 5.449320 2.972908 2.529600 1.507683 2.492833 17 C 7.218902 4.778037 4.830470 3.932112 4.708597 18 C 6.649676 4.362661 4.279976 3.685037 4.376796 19 C 10.279457 8.919314 8.930348 8.938270 9.293591 20 C 7.333492 5.325582 5.284929 4.945151 5.505553 21 C 8.339059 6.375808 6.536968 6.165159 6.803009 22 C 9.198367 7.447671 7.599868 7.362270 7.917151 23 C 9.170280 7.630828 7.630011 7.559506 7.963498 24 C 8.261161 6.775728 6.588167 6.604857 6.891949 25 C 7.299266 5.581296 5.333548 5.241378 5.581311 26 C 3.241123 2.519137 1.528210 2.548442 3.021211 27 C 3.593508 3.579896 2.542345 3.645722 3.699912 28 C 4.245744 4.715324 3.818028 4.796958 4.710428 29 C 4.587037 5.072329 4.360228 5.148775 5.158502 30 C 4.310090 4.386852 3.855366 4.439123 4.694317 31 C 3.646695 3.108956 2.564287 3.132985 3.654214 32 H 3.135961 4.463362 5.196983 6.620766 7.586811 33 H 1.080766 2.873412 3.534311 4.856678 5.870252 34 H 4.263605 2.627090 1.934581 2.543166 3.137645 35 H 4.936626 2.773447 2.175016 1.092673 2.162333 36 H 8.142565 5.735191 5.889347 4.969943 5.710894 37 H 8.608652 6.540085 6.834742 6.335720 7.085115 38 H 10.046070 8.312959 8.564495 8.296229 8.898618 39 H 8.485301 7.225641 6.923400 7.076679 7.228980 40 H 6.732239 5.088516 4.609750 4.610595 4.803422 41 H 3.858570 3.821788 2.738231 3.893409 3.849299 42 H 5.412406 6.117210 5.443432 6.201527 6.128196 43 H 4.982416 5.063090 4.699996 5.107242 5.406646 44 H 2.767555 1.091126 2.192195 2.837074 4.256998 45 H 3.325549 1.090241 2.185557 2.753699 4.193698 46 H 5.997727 4.216344 2.774316 2.168135 1.091676 47 H 6.827439 4.737624 3.522149 2.180245 1.093277 48 H 5.831665 4.259514 2.827662 2.177595 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446423 0.000000 18 C 2.239281 1.373351 0.000000 19 C 7.758366 6.634553 5.716257 0.000000 20 C 3.605402 2.543367 1.472370 4.244003 0.000000 21 C 4.739540 3.041924 2.509642 3.727705 1.405699 22 C 5.995663 4.422620 3.783494 2.459044 2.430287 23 C 6.342950 5.227054 4.283931 1.432344 2.811663 24 C 5.549618 4.957403 3.771784 2.460627 2.429782 25 C 4.163128 3.773827 2.491638 3.730149 1.405300 26 C 3.876197 6.263471 5.776118 10.311021 6.779729 27 C 4.903540 7.279158 6.600977 10.574753 7.415864 28 C 6.160175 8.572527 7.957175 11.920220 8.801559 29 C 6.600797 9.015120 8.588131 12.954909 9.583069 30 C 5.880990 8.222890 7.977963 12.750069 9.107289 31 C 4.529825 6.853115 6.613922 11.494409 7.765697 32 H 6.750298 7.919737 7.001372 8.724031 7.051083 33 H 5.728198 7.641512 7.203805 11.204288 8.037502 34 H 2.513168 4.260371 3.235706 7.105457 3.817593 35 H 2.123491 4.279265 4.344683 9.820711 5.712800 36 H 3.505938 1.079792 2.212364 6.627434 2.942567 37 H 4.850089 2.754073 2.735169 4.592676 2.164100 38 H 6.886500 5.087646 4.658359 2.677173 3.413849 39 H 6.188286 5.896212 4.641110 2.680407 3.412979 40 H 3.777058 4.040978 2.689356 4.604152 2.152939 41 H 4.935780 7.197778 6.344058 9.831019 6.973290 42 H 7.667031 10.083703 9.667034 13.976302 10.656357 43 H 6.514867 8.766141 8.664234 13.629487 9.868459 44 H 3.385791 5.125662 4.982852 9.831166 6.087211 45 H 2.561485 3.912200 3.503683 8.068608 4.427969 46 H 2.772811 4.832814 4.218189 8.602786 5.111762 47 H 2.706640 4.529026 4.431298 9.473180 5.615987 48 H 3.444908 5.739739 5.429826 10.267686 6.549949 21 22 23 24 25 21 C 0.000000 22 C 1.387758 0.000000 23 C 2.418521 1.405644 0.000000 24 C 2.792169 2.428759 1.404575 0.000000 25 C 2.418219 2.793749 2.419432 1.388829 0.000000 26 C 8.054820 9.094457 9.049797 7.935681 6.725949 27 C 8.748281 9.655262 9.412296 8.186716 7.103008 28 C 10.134707 11.043753 10.780661 9.536694 8.475835 29 C 10.877945 11.886897 11.752571 10.565224 9.422947 30 C 10.336841 11.445118 11.473352 10.380224 9.149628 31 C 8.973070 10.104053 10.189899 9.145522 7.883556 32 H 7.840722 8.259309 7.945809 7.155910 6.677299 33 H 9.073187 10.017636 10.045340 9.117039 8.074286 34 H 5.149321 6.027997 5.858714 4.726936 3.548297 35 H 6.822730 8.091817 8.418714 7.550791 6.174004 36 H 2.939672 4.264850 5.291794 5.298018 4.297802 37 H 1.084976 2.135747 3.396122 3.876858 3.406221 38 H 2.150580 1.084546 2.158894 3.410327 3.878254 39 H 3.876715 3.410624 2.158085 1.084559 2.150651 40 H 3.399135 3.877246 3.402129 2.146150 1.083515 41 H 8.323864 9.115913 8.740002 7.461642 6.480067 42 H 11.956921 12.955223 12.793529 11.587092 10.466367 43 H 11.049582 12.210426 12.324030 11.278905 10.015625 44 H 7.056210 8.206856 8.514141 7.729426 6.498460 45 H 5.379754 6.471938 6.760479 6.028147 4.840848 46 H 6.473718 7.459109 7.335867 6.169773 4.939699 47 H 6.822282 7.977070 8.128379 7.151778 5.838763 48 H 7.862306 8.963182 8.960315 7.837699 6.555527 26 27 28 29 30 26 C 0.000000 27 C 1.397997 0.000000 28 C 2.413107 1.389584 0.000000 29 C 2.832451 2.435899 1.389670 0.000000 30 C 2.450531 2.795529 2.389645 1.394592 0.000000 31 C 1.398301 2.385155 2.727728 2.398758 1.387516 32 H 5.612240 5.557618 6.377200 7.167190 7.210237 33 H 3.044084 3.476377 3.858853 3.892437 3.499688 34 H 3.210506 3.628358 5.017522 5.901067 5.656589 35 H 2.760815 4.045458 5.002311 5.054898 4.096500 36 H 7.316439 8.353757 9.641691 10.052916 9.215667 37 H 8.359263 9.191579 10.561781 11.189879 10.525147 38 H 10.073110 10.678255 12.067227 12.879779 12.392150 39 H 8.155909 8.222852 9.522595 10.645697 10.602205 40 H 5.905490 6.168257 7.522018 8.520200 8.338608 41 H 2.150446 1.081449 2.148978 3.409429 3.876811 42 H 3.915771 3.409221 2.147431 1.083646 2.170201 43 H 3.415504 3.878815 3.388971 2.170862 1.083973 44 H 2.734023 3.974255 4.903754 4.955555 4.025239 45 H 3.466034 4.490961 5.710599 6.128925 5.424441 46 H 3.342524 3.694473 4.799460 5.511938 5.283081 47 H 4.029747 4.760198 5.690966 6.022485 5.463304 48 H 2.684074 3.213288 3.975067 4.304490 3.919751 31 32 33 34 35 31 C 0.000000 32 H 6.483359 0.000000 33 H 3.046004 4.167449 0.000000 34 H 4.450326 4.857772 4.846716 0.000000 35 H 2.821536 7.141287 4.803738 3.538811 0.000000 36 H 7.849253 8.723615 8.573756 5.297112 5.226365 37 H 9.141615 8.332332 9.279137 5.689244 6.841245 38 H 11.037289 9.027158 10.870308 7.053874 8.964177 39 H 9.441883 7.172158 9.364723 4.997468 8.084565 40 H 7.128340 6.297406 7.466069 2.751262 5.625596 41 H 3.373403 5.183085 4.022545 3.191388 4.534316 42 H 3.394544 7.940173 4.654845 6.953842 6.063624 43 H 2.135922 8.011653 4.049530 6.574082 4.562532 44 H 2.792471 5.177689 2.741093 3.623882 2.604626 45 H 4.102111 4.600009 3.821191 2.525440 3.063938 46 H 4.281648 7.317420 6.163890 2.697751 3.063309 47 H 4.465216 8.552122 6.812295 3.957906 2.528352 48 H 3.114367 7.831554 5.679446 3.790958 2.480741 36 37 38 39 40 36 H 0.000000 37 H 2.319287 0.000000 38 H 4.727434 2.461978 0.000000 39 H 6.312340 4.961353 4.304713 0.000000 40 H 4.767101 4.301899 4.961760 2.477267 0.000000 41 H 8.273466 8.878301 10.160967 7.393781 5.499374 42 H 11.117487 12.273437 13.952502 11.627581 9.544718 43 H 9.708744 11.152976 13.124945 11.555053 9.248389 44 H 6.016394 7.077509 9.017338 8.238543 6.053698 45 H 4.817679 5.497669 7.297190 6.592232 4.522297 46 H 5.846471 6.912836 8.486309 6.391650 4.055754 47 H 5.425080 7.013861 8.910055 7.564784 5.174127 48 H 6.740224 8.146860 9.955295 8.097968 5.712423 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960189 2.535914 0.000000 44 H 4.462969 5.952520 4.499487 0.000000 45 H 4.571711 7.184535 6.068146 1.775098 0.000000 46 H 3.532659 6.474646 6.117354 4.771672 4.395205 47 H 4.927608 6.944422 6.044587 4.952094 4.849992 48 H 3.563958 5.207841 4.621825 4.450224 4.753679 46 47 48 46 H 0.000000 47 H 1.778624 0.000000 48 H 1.773144 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320769 0.0727493 0.0650922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8278048677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7691586191 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000548 0.000233 -0.000355 Rot= 1.000000 -0.000001 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120223 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001850 0.000006423 -0.000021787 2 9 0.000001907 0.000001379 -0.000003274 3 9 0.000005314 -0.000000668 -0.000003346 4 8 0.000000169 0.000005216 0.000002447 5 7 0.000001546 0.000005196 -0.000007952 6 7 0.000002510 -0.000002947 -0.000008923 7 7 0.000004738 0.000002963 0.000000385 8 7 -0.000006839 0.000000414 0.000001081 9 7 0.027137374 -0.015857383 0.024748801 10 6 -0.000002168 0.000000784 -0.000001031 11 6 -0.000006812 0.000003831 0.000008743 12 6 -0.000005560 -0.000000613 0.000001163 13 6 0.000000808 -0.000012321 0.000004703 14 6 -0.000005075 -0.000000559 -0.000004223 15 6 -0.000000333 0.000003871 -0.000002792 16 6 -0.000022048 0.000008753 -0.000000415 17 6 0.000026272 -0.000000882 -0.000002852 18 6 -0.000037317 0.000006341 -0.000007255 19 6 -0.026547765 0.015515228 -0.024211619 20 6 0.000076307 -0.000039116 0.000069997 21 6 -0.000061907 0.000038820 -0.000128044 22 6 0.000403394 -0.000164399 -0.000155681 23 6 -0.000764114 0.000446606 -0.000701316 24 6 -0.000074453 -0.000029522 0.000460037 25 6 -0.000118006 0.000066808 -0.000039955 26 6 0.000013063 0.000001317 0.000003090 27 6 -0.000001429 -0.000000123 -0.000001301 28 6 -0.000004678 0.000001745 0.000003334 29 6 0.000001474 -0.000000216 -0.000000355 30 6 -0.000000674 -0.000000346 -0.000000066 31 6 -0.000001438 -0.000000291 0.000000902 32 1 -0.000000389 0.000000658 0.000000543 33 1 -0.000000618 0.000000071 0.000000597 34 1 -0.000007361 -0.000009798 0.000007676 35 1 0.000004185 0.000003086 -0.000002235 36 1 0.000002754 0.000001002 -0.000002327 37 1 -0.000010675 0.000004223 -0.000010682 38 1 -0.000008427 0.000000502 0.000017763 39 1 0.000015242 -0.000004151 -0.000010527 40 1 -0.000011400 0.000004372 -0.000005405 41 1 -0.000000006 0.000000406 0.000001337 42 1 0.000000394 0.000000017 -0.000000259 43 1 0.000000098 -0.000000125 -0.000000301 44 1 -0.000007256 -0.000008749 0.000001351 45 1 0.000008928 0.000003174 0.000001568 46 1 0.000002948 0.000002298 -0.000002786 47 1 0.000003299 -0.000002017 0.000004207 48 1 -0.000004126 -0.000001280 -0.000003012 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137374 RMS 0.004665084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040005034 RMS 0.002481838 Search for a local minimum. Step number 274 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312006 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 -0.00002 0.00000 -0.00002 -0.00002 3.31650 R2 3.26914 0.00002 0.00000 0.00003 0.00003 3.26917 R3 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58097 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55921 -0.00000 0.00000 -0.00000 -0.00000 2.55921 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73527 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46455 R14 2.61740 0.00000 0.00000 0.00000 0.00000 2.61741 R15 2.16802 0.04001 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94976 -0.00000 0.00000 -0.00000 -0.00000 2.94976 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06026 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97289 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59526 -0.00001 0.00000 -0.00002 -0.00002 2.59524 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78238 0.00005 0.00000 0.00007 0.00007 2.78244 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65639 -0.00012 0.00000 -0.00014 -0.00014 2.65624 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62248 0.00012 0.00000 0.00015 0.00015 2.62263 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05031 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65426 -0.00034 0.00000 -0.00043 -0.00043 2.65383 R40 2.62451 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.64183 -0.00000 0.00000 -0.00000 -0.00000 2.64183 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62609 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86814 -0.00001 0.00000 -0.00001 -0.00001 1.86814 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91204 A4 2.10185 0.00000 0.00000 0.00001 0.00001 2.10186 A5 2.26488 -0.00000 0.00000 -0.00000 -0.00000 2.26487 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96725 0.00001 0.00000 0.00002 0.00002 1.96727 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14790 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A16 1.90923 -0.00000 0.00000 -0.00000 -0.00000 1.90923 A17 1.85685 0.00000 0.00000 0.00000 0.00000 1.85685 A18 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A19 1.91592 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A20 1.90117 0.00000 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0.00001 2.09615 A58 2.09969 0.00001 0.00000 0.00001 0.00001 2.09970 A59 2.08735 -0.00002 0.00000 -0.00002 -0.00002 2.08733 A60 2.09477 0.00007 0.00000 0.00009 0.00009 2.09486 A61 2.08868 -0.00003 0.00000 -0.00004 -0.00004 2.08864 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10877 -0.00002 0.00000 -0.00003 -0.00003 2.10875 A64 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A65 2.09374 0.00002 0.00000 0.00003 0.00003 2.09377 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09294 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 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-0.00000 -0.00000 -3.13998 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13355 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D122 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032643 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.381407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012815 7.923835 6.659226 2 9 0 -2.049324 10.793527 2.835361 3 9 0 2.376318 9.526406 -0.064947 4 8 0 1.080699 8.396558 4.428201 5 7 0 1.117091 11.148154 5.105286 6 7 0 2.114590 10.853756 5.982971 7 7 0 2.782564 12.458597 4.517568 8 7 0 -0.512451 7.355156 6.482172 9 7 0 3.796549 4.317117 12.037998 10 6 0 3.082676 11.667784 5.588454 11 6 0 1.541928 12.097791 4.238242 12 6 0 -0.119656 10.396315 5.122041 13 6 0 -0.069441 9.166409 4.162163 14 6 0 -1.365097 8.293313 4.346246 15 6 0 -1.340801 7.064673 3.417097 16 6 0 -1.496183 7.844685 5.779653 17 6 0 -2.218595 7.247954 8.039516 18 6 0 -0.891851 7.016704 7.770556 19 6 0 3.000488 4.782476 11.311805 20 6 0 0.106941 6.452319 8.693520 21 6 0 -0.131574 6.384070 10.077076 22 6 0 0.810326 5.836516 10.936786 23 6 0 2.025533 5.348039 10.427013 24 6 0 2.278397 5.421205 9.047556 25 6 0 1.327966 5.967547 8.194766 26 6 0 0.044831 9.657159 2.719410 27 6 0 1.171943 9.350836 1.951178 28 6 0 1.279550 9.837200 0.653945 29 6 0 0.299802 10.633028 0.072627 30 6 0 -0.829546 10.947045 0.828175 31 6 0 -0.934002 10.457494 2.122251 32 1 0 4.037564 11.697621 6.094558 33 1 0 0.920987 12.481641 3.441281 34 1 0 0.968399 8.013162 5.317809 35 1 0 -2.228908 8.914805 4.098234 36 1 0 -2.765008 7.040713 8.947497 37 1 0 -1.053268 6.779812 10.490657 38 1 0 0.618843 5.791115 12.003341 39 1 0 3.217208 5.047742 8.653280 40 1 0 1.521701 6.018206 7.129914 41 1 0 1.961594 8.745276 2.374593 42 1 0 0.425855 10.993652 -0.941450 43 1 0 -1.628398 11.563378 0.431985 44 1 0 -0.946990 11.053758 4.850303 45 1 0 -0.259759 10.057410 6.148754 46 1 0 -0.444072 6.473217 3.611556 47 1 0 -2.222150 6.439473 3.583232 48 1 0 -1.329816 7.378363 2.370504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877027 0.000000 3 F 8.765015 5.440928 0.000000 4 O 4.685914 4.252017 4.810776 0.000000 5 N 5.465079 3.912098 5.563005 2.833910 0.000000 6 N 5.944076 5.220082 6.197392 3.086108 1.360884 7 N 7.664019 5.380467 5.455477 4.405054 2.199199 8 N 2.570323 5.242482 7.478241 2.800258 4.351788 9 N 9.397183 12.680957 13.252737 9.051337 10.094804 10 C 7.233168 5.889081 6.086492 4.006872 2.089735 11 C 6.635417 4.070169 5.081896 3.734694 1.354276 12 C 4.104444 3.018329 5.821639 2.433371 1.447441 13 C 4.054967 2.885803 4.896917 1.409350 2.494925 14 C 2.863802 3.000336 5.914164 2.449345 3.858434 15 C 3.747691 3.839893 5.657007 2.942772 5.056286 16 C 1.755017 4.203629 7.209979 2.961639 4.265780 17 C 1.729971 6.299442 9.590980 5.024562 5.911689 18 C 2.560552 6.321416 8.852945 4.119015 5.311157 19 C 8.226447 11.553504 12.341999 8.008194 9.087899 20 C 4.004570 7.603526 9.555670 4.787610 5.995556 21 C 4.728014 8.692728 10.909831 6.117965 6.998167 22 C 6.104983 9.918803 11.709216 6.999185 7.893921 23 C 6.798227 10.192693 11.298806 6.794992 7.923848 24 C 6.321724 9.283447 9.994998 5.623669 7.048977 25 C 5.002731 7.963630 9.054688 4.488680 6.035565 26 C 5.279750 2.385428 3.633947 2.362647 3.010849 27 C 6.458656 3.638640 2.355017 2.656053 3.630669 28 C 7.625533 4.093231 1.347701 4.044750 4.643214 29 C 7.854709 3.629994 2.357002 4.958087 5.124546 30 C 6.921532 2.353767 3.618487 4.807724 4.703564 31 C 5.596877 1.365792 4.075412 3.691055 3.685443 32 H 8.016742 6.963473 6.738948 4.734640 3.132049 33 H 6.826680 3.469815 4.810929 4.205641 2.141391 34 H 4.202076 4.795794 5.765952 0.975195 3.145703 35 H 2.855733 2.270836 6.238128 3.366148 4.147012 36 H 2.465258 7.207915 10.669398 6.087020 6.834058 37 H 4.452918 8.700897 11.433574 6.627296 7.266023 38 H 6.804190 10.779384 12.754791 8.023988 8.748102 39 H 7.145722 9.726181 9.837327 5.799184 7.363001 40 H 4.941134 7.348409 8.050085 3.626334 5.529846 41 H 6.616463 4.527152 2.594901 2.261612 3.734125 42 H 8.889235 4.520051 2.593333 6.000572 6.088078 43 H 7.344482 2.558528 4.520392 5.773881 5.435979 44 H 4.163683 2.311461 6.126733 3.369036 2.081912 45 H 3.520232 3.837055 6.770595 2.741452 2.043102 46 H 4.241582 4.673799 5.549165 2.586711 5.150096 47 H 3.505741 4.421196 6.632064 3.931026 5.969829 48 H 4.639306 3.520956 4.927569 3.328877 5.260961 6 7 8 9 10 6 N 0.000000 7 N 2.273568 0.000000 8 N 4.403493 6.384506 0.000000 9 N 9.067524 11.129633 7.659267 0.000000 10 C 1.324944 1.364642 5.685282 9.805027 0.000000 11 C 2.218027 1.321886 5.634562 11.245373 2.093295 12 C 2.437684 3.611271 3.354533 10.006187 3.476939 13 C 3.306429 4.370212 2.976464 10.024485 4.269312 14 C 4.619843 5.880649 2.483812 10.080465 5.719512 15 C 5.734159 6.878052 3.188296 10.404873 6.743187 16 C 4.704628 6.417844 1.304186 8.923208 5.968132 17 C 6.000640 8.035329 2.312518 7.794847 7.324348 18 C 5.192024 7.327855 1.385073 6.890568 6.495458 19 C 8.126606 10.253389 6.502674 1.173725 8.953824 20 C 5.545303 7.789282 2.467553 5.418287 6.759994 21 C 6.464134 8.734999 3.743181 4.852594 7.641777 22 C 7.170362 9.431227 4.888720 3.526865 8.232370 23 C 7.076041 9.276566 5.102122 2.606640 8.029221 24 C 6.239482 8.384502 4.255607 3.530799 7.185542 25 C 5.420872 7.600749 2.871510 4.856775 6.508808 26 C 4.045563 4.310060 4.446140 11.376622 4.637082 27 C 4.404851 4.340351 5.229707 11.574577 4.716877 28 C 5.489007 4.904933 6.583316 12.899740 5.563424 29 C 6.186626 5.408726 7.244755 13.974552 6.264140 30 C 5.937049 5.379940 6.705960 13.820884 6.203644 31 C 4.935189 4.853331 5.367599 12.585881 5.441789 32 H 2.102948 2.154299 6.301578 9.479157 1.081130 33 H 3.245749 2.150441 6.130466 12.199666 3.153667 34 H 3.134512 4.867594 1.995403 8.174358 4.230801 35 H 5.116418 6.152167 3.325942 10.976554 6.165434 36 H 6.865726 8.930470 3.354208 7.747465 8.178531 37 H 6.852122 9.090655 4.085518 5.655074 8.064112 38 H 8.007025 10.255428 5.848876 3.503097 9.041930 39 H 6.485069 8.497871 4.893692 3.510807 7.296316 40 H 5.004952 7.063481 2.518885 5.670796 6.060567 41 H 4.182044 4.365214 4.992549 10.786893 4.486288 42 H 7.128744 6.123808 8.320411 14.980112 7.081864 43 H 6.732530 6.078651 7.453807 14.718625 6.985291 44 H 3.270505 3.999232 4.065893 10.933731 4.142475 45 H 2.509818 4.205021 2.734446 9.169940 3.752215 46 H 5.599953 6.859797 3.003819 9.676599 6.582522 47 H 6.637165 7.883528 3.487894 10.593027 7.713451 48 H 6.082122 6.879705 4.192188 11.362715 6.944381 11 12 13 14 15 11 C 0.000000 12 C 2.537121 0.000000 13 C 3.345938 1.560947 0.000000 14 C 4.789208 2.564293 1.573184 0.000000 15 C 5.858044 3.936733 2.566861 1.540605 0.000000 16 C 5.449310 2.972894 2.529589 1.507682 2.492837 17 C 7.218873 4.778010 4.830445 3.932108 4.708596 18 C 6.649659 4.362646 4.279964 3.685049 4.376810 19 C 10.279909 8.919846 8.930885 8.938865 9.294171 20 C 7.333488 5.325590 5.284940 4.945194 5.505595 21 C 8.339016 6.375783 6.536930 6.165159 6.802997 22 C 9.198331 7.447676 7.599848 7.362304 7.917161 23 C 9.170273 7.630835 7.630020 7.559545 7.963539 24 C 8.261277 6.775843 6.588320 6.605026 6.892144 25 C 7.299298 5.581329 5.333606 5.241457 5.581409 26 C 3.241116 2.519136 1.528212 2.548444 3.021212 27 C 3.593510 3.579892 2.542342 3.645720 3.699910 28 C 4.245739 4.715324 3.818028 4.796961 4.710430 29 C 4.587020 5.072334 4.360232 5.148784 5.158509 30 C 4.310065 4.386859 3.855373 4.439137 4.694327 31 C 3.646673 3.108962 2.564295 3.132998 3.654223 32 H 3.135959 4.463369 5.196987 6.620774 7.586818 33 H 1.080766 2.873409 3.534315 4.856669 5.870247 34 H 4.263636 2.627091 1.934582 2.543152 3.137633 35 H 4.936619 2.773445 2.175015 1.092672 2.162330 36 H 8.142532 5.735160 5.889320 4.969936 5.710891 37 H 8.608637 6.540089 6.834734 6.335748 7.085131 38 H 10.046045 8.312974 8.564486 8.296271 8.898638 39 H 8.485418 7.225755 6.923555 7.076849 7.229182 40 H 6.732275 5.088560 4.609822 4.610696 4.803543 41 H 3.858583 3.821780 2.738223 3.893399 3.849292 42 H 5.412388 6.117215 5.443436 6.201538 6.128203 43 H 4.982385 5.063099 4.700004 5.107260 5.406658 44 H 2.767550 1.091125 2.192194 2.837066 4.256990 45 H 3.325551 1.090241 2.185554 2.753696 4.193694 46 H 5.997729 4.216338 2.774310 2.168134 1.091676 47 H 6.827436 4.737617 3.522144 2.180242 1.093276 48 H 5.831669 4.259517 2.827667 2.177599 1.092648 16 17 18 19 20 16 C 0.000000 17 C 2.446415 0.000000 18 C 2.239300 1.373341 0.000000 19 C 7.758987 6.635155 5.716862 0.000000 20 C 3.605455 2.543398 1.472405 4.244574 0.000000 21 C 4.739556 3.041974 2.509637 3.728200 1.405622 22 C 5.995727 4.422747 3.783551 2.459359 2.430269 23 C 6.343002 5.227088 4.283963 1.432918 2.811660 24 C 5.549766 4.957429 3.771846 2.460937 2.429765 25 C 4.163200 3.773810 2.491640 3.730637 1.405226 26 C 3.876193 6.263457 5.776110 10.311532 6.779738 27 C 4.903530 7.279129 6.600953 10.575198 7.415848 28 C 6.160170 8.572507 7.957156 11.920648 8.801545 29 C 6.600801 9.015119 8.588129 12.955377 9.583075 30 C 5.881001 8.222905 7.977977 12.750590 9.107317 31 C 4.529836 6.853127 6.613937 11.494953 7.765730 32 H 6.750306 7.919717 7.001363 8.724358 7.051071 33 H 5.728181 7.641480 7.203786 11.204758 8.037500 34 H 2.513136 4.260301 3.235650 7.105963 3.817561 35 H 2.123491 4.279276 4.344705 9.821320 5.712852 36 H 3.505927 1.079790 2.212348 6.628011 2.942584 37 H 4.850122 2.754131 2.735164 4.593101 2.164033 38 H 6.886565 5.087765 4.658405 2.677276 3.413818 39 H 6.188431 5.896236 4.641162 2.680501 3.412949 40 H 3.777149 4.040975 2.689360 4.604568 2.152873 41 H 4.935759 7.197729 6.344015 9.831421 6.973251 42 H 7.667036 10.083705 9.667032 13.976755 10.656362 43 H 6.514885 8.766171 8.664259 13.630029 9.868500 44 H 3.385773 5.125642 4.982843 9.831712 6.087227 45 H 2.561470 3.912168 3.503665 8.069153 4.427977 46 H 2.772816 4.832802 4.218195 8.603338 5.111791 47 H 2.706643 4.529031 4.431318 9.473776 5.616037 48 H 3.444914 5.739742 5.429842 10.268253 6.549989 21 22 23 24 25 21 C 0.000000 22 C 1.387838 0.000000 23 C 2.418456 1.405421 0.000000 24 C 2.791949 2.428354 1.404348 0.000000 25 C 2.418023 2.793527 2.419363 1.388906 0.000000 26 C 8.054779 9.094424 9.049797 7.935840 6.726009 27 C 8.748203 9.655173 9.412267 8.186869 7.103054 28 C 10.134632 11.043662 10.780627 9.536845 8.475880 29 C 10.877901 11.886846 11.752556 10.565382 9.423003 30 C 10.336830 11.445117 11.473362 10.380387 9.149695 31 C 8.973066 10.104066 10.189919 9.145686 7.883626 32 H 7.840662 8.259225 7.945793 7.155996 6.677316 33 H 9.073148 10.017611 10.045334 9.117162 8.074322 34 H 5.149224 6.027908 5.858701 4.727087 3.548340 35 H 6.822754 8.091885 8.418761 7.550949 6.174079 36 H 2.939745 4.265017 5.291824 5.297995 4.297758 37 H 1.084980 2.135842 3.396034 3.876641 3.406048 38 H 2.150633 1.084559 2.158681 3.409929 3.878044 39 H 3.876508 3.410227 2.157868 1.084571 2.150701 40 H 3.398961 3.877027 3.402033 2.146241 1.083517 41 H 8.323754 9.115781 8.739953 7.461786 6.480099 42 H 11.956875 12.955167 12.793508 11.587248 10.466421 43 H 11.049592 12.210453 12.324051 11.279070 10.015697 44 H 7.056206 8.206890 8.514154 7.729535 6.498492 45 H 5.379736 6.471961 6.760491 6.028241 4.840869 46 H 6.473681 7.459081 7.335900 6.169981 4.939801 47 H 6.822286 7.977106 8.128430 7.151967 5.838860 48 H 7.862293 8.963185 8.960353 7.837901 6.555626 26 27 28 29 30 26 C 0.000000 27 C 1.397997 0.000000 28 C 2.413109 1.389584 0.000000 29 C 2.832454 2.435899 1.389669 0.000000 30 C 2.450533 2.795528 2.389644 1.394592 0.000000 31 C 1.398303 2.385155 2.727728 2.398759 1.387517 32 H 5.612221 5.557588 6.377153 7.167138 7.210195 33 H 3.044084 3.476396 3.858870 3.892437 3.499667 34 H 3.210510 3.628361 5.017525 5.901072 5.656596 35 H 2.760821 4.045461 5.002321 5.054916 4.096523 36 H 7.316424 8.353726 9.641670 10.052916 9.215684 37 H 8.359260 9.191541 10.561750 11.189881 10.525181 38 H 10.073091 10.678179 12.067151 12.879746 12.392166 39 H 8.156072 8.223010 9.522751 10.645858 10.602371 40 H 5.905563 6.168311 7.522070 8.520266 8.338689 41 H 2.150444 1.081449 2.148979 3.409429 3.876810 42 H 3.915774 3.409221 2.147431 1.083646 2.170202 43 H 3.415506 3.878814 3.388970 2.170862 1.083973 44 H 2.734027 3.974260 4.903765 4.955572 4.025256 45 H 3.466032 4.490953 5.710595 6.128929 5.424451 46 H 3.342519 3.694461 4.799450 5.511932 5.283080 47 H 4.029751 4.760199 5.690973 6.022499 5.463322 48 H 2.684083 3.213297 3.975078 4.304502 3.919763 31 32 33 34 35 31 C 0.000000 32 H 6.483333 0.000000 33 H 3.045980 4.167447 0.000000 34 H 4.450335 4.857813 4.846742 0.000000 35 H 2.821556 7.141291 4.803721 3.538799 0.000000 36 H 7.849265 8.723591 8.573720 5.297040 5.226373 37 H 9.141652 8.332293 9.279129 5.689170 6.841301 38 H 11.037317 9.027081 10.870294 7.053795 8.964254 39 H 9.442050 7.172234 9.364850 4.997622 8.084727 40 H 7.128426 6.297403 7.466114 2.751312 5.625695 41 H 3.373402 5.183062 4.022575 3.191386 4.534312 42 H 3.394545 7.940114 4.654846 6.953847 6.063644 43 H 2.135923 8.011609 4.049498 6.574090 4.562558 44 H 2.792484 5.177693 2.741081 3.623879 2.604619 45 H 4.102121 4.600024 3.821187 2.525429 3.063939 46 H 4.281650 7.317428 6.163889 2.697740 3.063307 47 H 4.465231 8.552128 6.812287 3.957886 2.528348 48 H 3.114378 7.831560 5.679447 3.790959 2.480741 36 37 38 39 40 36 H 0.000000 37 H 2.319368 0.000000 38 H 4.727592 2.462050 0.000000 39 H 6.312322 4.961148 4.304302 0.000000 40 H 4.767075 4.301756 4.961554 2.477335 0.000000 41 H 8.273414 8.878229 10.160849 7.393933 5.499409 42 H 11.117491 12.273439 13.952464 11.627740 9.544782 43 H 9.708776 11.153034 13.124992 11.555220 9.248477 44 H 6.016371 7.077535 9.017383 8.238653 6.053747 45 H 4.817644 5.497674 7.297219 6.592323 4.522327 46 H 5.846457 6.912825 8.486289 6.391865 4.055878 47 H 5.425083 7.013889 8.910098 7.564980 5.174248 48 H 6.740225 8.146879 9.955310 8.098179 5.712545 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462968 5.952538 4.499507 0.000000 45 H 4.571695 7.184539 6.068160 1.775098 0.000000 46 H 3.532642 6.474640 6.117356 4.771663 4.395199 47 H 4.927601 6.944438 6.044610 4.952083 4.849984 48 H 3.563965 5.207853 4.621835 4.450224 4.753682 46 47 48 46 H 0.000000 47 H 1.778624 0.000000 48 H 1.773145 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319353 0.0726969 0.0650412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9557637053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.8971316348 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000521 -0.000241 0.000368 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157222 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000257 -0.000009070 0.000010735 2 9 -0.000000873 -0.000000553 0.000001835 3 9 -0.000002202 0.000001031 0.000002408 4 8 -0.000004513 -0.000004320 0.000015497 5 7 -0.000005018 0.000002332 -0.000008622 6 7 0.000003868 -0.000007435 -0.000004279 7 7 -0.000003543 -0.000001212 0.000000057 8 7 0.000001184 -0.000010466 -0.000004293 9 7 -0.015867577 0.009274048 -0.014472202 10 6 0.000000396 0.000000076 0.000001351 11 6 -0.000003454 0.000009768 0.000004385 12 6 0.000000693 0.000003697 -0.000000735 13 6 0.000005454 -0.000003237 0.000002409 14 6 -0.000006029 0.000003398 -0.000007159 15 6 -0.000001984 -0.000001809 -0.000000062 16 6 0.000009454 -0.000000324 0.000001125 17 6 -0.000012371 0.000011019 0.000004656 18 6 0.000021228 -0.000008216 0.000002606 19 6 0.015522266 -0.009072576 0.014159134 20 6 -0.000044200 0.000025321 -0.000040563 21 6 0.000030511 -0.000035274 0.000072715 22 6 -0.000235983 0.000097641 0.000091275 23 6 0.000446555 -0.000261429 0.000410361 24 6 0.000043407 0.000017258 -0.000268674 25 6 0.000075187 -0.000024703 0.000025427 26 6 0.000009903 0.000000793 -0.000000008 27 6 0.000000026 -0.000002060 0.000000066 28 6 0.000003542 -0.000000262 -0.000001551 29 6 -0.000000202 0.000000351 0.000000310 30 6 0.000000266 -0.000000727 -0.000000443 31 6 0.000001054 -0.000000555 -0.000000937 32 1 -0.000000713 0.000000591 0.000000592 33 1 -0.000000476 0.000000683 0.000000333 34 1 0.000000947 -0.000000067 -0.000007408 35 1 0.000003545 0.000004540 -0.000001965 36 1 -0.000001576 0.000002104 0.000001672 37 1 0.000004491 -0.000005861 0.000006045 38 1 0.000004041 -0.000000752 -0.000010451 39 1 -0.000008642 0.000003320 0.000006610 40 1 0.000006531 -0.000003773 0.000003305 41 1 0.000000869 0.000000768 -0.000000216 42 1 0.000000360 -0.000000058 0.000000140 43 1 0.000000289 -0.000000196 -0.000000133 44 1 -0.000007965 -0.000009104 0.000000863 45 1 0.000010002 0.000005872 0.000003825 46 1 0.000002984 0.000002543 -0.000003768 47 1 0.000002913 -0.000003504 0.000002409 48 1 -0.000004391 0.000000390 0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867577 RMS 0.002727906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023392928 RMS 0.001451256 Search for a local minimum. Step number 275 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311986 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00001 0.00000 0.00002 0.00002 3.31652 R2 3.26917 -0.00001 0.00000 -0.00003 -0.00003 3.26914 R3 2.58097 0.00000 0.00000 0.00000 0.00000 2.58098 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55921 0.00000 0.00000 0.00000 0.00000 2.55921 R9 2.73527 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57880 0.00000 0.00000 0.00000 0.00000 2.57880 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.46455 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94976 0.00000 0.00000 0.00000 0.00000 2.94976 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R21 2.97289 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59524 0.00001 0.00000 0.00002 0.00002 2.59526 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78244 -0.00003 0.00000 -0.00007 -0.00007 2.78238 R32 2.70782 -0.00051 0.00000 -0.00109 -0.00109 2.70674 R33 2.65624 0.00007 0.00000 0.00015 0.00015 2.65639 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62263 -0.00007 0.00000 -0.00015 -0.00015 2.62248 R36 2.05031 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65383 0.00020 0.00000 0.00043 0.00043 2.65426 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62451 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64183 0.00000 0.00000 0.00000 0.00000 2.64183 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62609 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86814 0.00000 0.00000 0.00001 0.00001 1.86814 A3 1.91204 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A5 2.26487 0.00000 0.00000 0.00000 0.00000 2.26488 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96727 -0.00001 0.00000 -0.00001 -0.00001 1.96725 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01420 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14790 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A16 1.90923 0.00000 0.00000 0.00000 0.00000 1.90923 A17 1.85685 -0.00000 0.00000 -0.00000 -0.00000 1.85685 A18 1.92410 -0.00000 0.00000 -0.00000 -0.00000 1.92410 A19 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A20 1.90117 0.00000 0.00000 0.00000 0.00000 1.90117 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92502 0.00000 0.00000 0.00000 0.00000 1.92503 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A25 1.90702 0.00000 0.00000 0.00000 0.00000 1.90703 A26 1.92866 -0.00000 0.00000 -0.00001 -0.00001 1.92866 A27 1.93804 -0.00000 0.00000 -0.00000 -0.00000 1.93804 A28 1.92623 0.00000 0.00000 0.00001 0.00001 1.92624 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91501 -0.00000 0.00000 -0.00001 -0.00001 1.91501 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A34 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90212 A37 1.89432 0.00000 0.00000 0.00000 0.00000 1.89432 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16305 0.00000 0.00000 0.00001 0.00001 2.16306 A42 1.93162 -0.00001 0.00000 -0.00002 -0.00002 1.93161 A43 2.11015 0.00000 0.00000 0.00001 0.00001 2.11016 A44 2.24111 0.00000 0.00000 0.00001 0.00001 2.24112 A45 1.98849 0.00001 0.00000 0.00002 0.00002 1.98851 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21068 -0.00001 0.00000 -0.00001 -0.00001 2.21067 A48 2.11824 -0.00002 0.00000 -0.00004 -0.00004 2.11820 A49 2.09344 -0.00002 0.00000 -0.00005 -0.00005 2.09339 A50 2.07151 0.00004 0.00000 0.00009 0.00009 2.07160 A51 2.11032 0.00001 0.00000 0.00003 0.00003 2.11035 A52 2.09629 0.00000 0.00000 0.00000 0.00000 2.09630 A53 2.07638 -0.00002 0.00000 -0.00003 -0.00003 2.07635 A54 2.09355 -0.00004 0.00000 -0.00009 -0.00009 2.09346 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10124 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09970 -0.00000 0.00000 -0.00001 -0.00001 2.09969 A59 2.08733 0.00001 0.00000 0.00002 0.00002 2.08735 A60 2.09486 -0.00004 0.00000 -0.00009 -0.00009 2.09477 A61 2.08864 0.00002 0.00000 0.00004 0.00004 2.08868 A62 2.09969 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10875 0.00001 0.00000 0.00003 0.00003 2.10878 A64 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A65 2.09377 -0.00001 0.00000 -0.00003 -0.00003 2.09374 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13487 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A70 2.09005 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07176 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07922 -0.00000 0.00000 -0.00000 -0.00000 2.07922 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13964 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14453 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D2 3.13267 -0.00000 0.00000 -0.00000 -0.00000 3.13267 D3 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00749 D4 -3.10977 -0.00000 0.00000 -0.00000 -0.00000 -3.10978 D5 1.16523 0.00000 0.00000 0.00000 0.00000 1.16523 D6 -0.95031 0.00000 0.00000 0.00000 0.00000 -0.95031 D7 -3.04901 0.00000 0.00000 0.00001 0.00001 -3.04900 D8 0.01100 -0.00000 0.00000 -0.00000 -0.00000 0.01100 D9 3.06135 0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01337 0.00000 0.00000 0.00000 0.00000 -0.01337 D11 3.12864 0.00000 0.00000 0.00000 0.00000 3.12864 D12 -3.05257 0.00000 0.00000 0.00000 0.00000 -3.05257 D13 0.08944 0.00000 0.00000 0.00000 0.00000 0.08944 D14 -1.58683 0.00001 0.00000 0.00001 0.00001 -1.58681 D15 2.55767 0.00001 0.00000 0.00002 0.00002 2.55769 D16 0.50664 0.00001 0.00000 0.00002 0.00002 0.50665 D17 1.44283 0.00001 0.00000 0.00002 0.00002 1.44284 D18 -0.69586 0.00001 0.00000 0.00002 0.00002 -0.69584 D19 -2.74690 0.00001 0.00000 0.00002 0.00002 -2.74688 D20 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D21 3.12869 -0.00000 0.00000 -0.00000 -0.00000 3.12869 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13620 0.00000 0.00000 0.00000 0.00000 -3.13620 D24 0.00917 -0.00000 0.00000 -0.00000 -0.00000 0.00917 D25 -3.13286 -0.00000 0.00000 -0.00000 -0.00000 -3.13286 D26 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D27 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13977 D28 0.01295 0.00000 0.00000 0.00000 0.00000 0.01295 D29 -3.13905 -0.00000 0.00000 -0.00000 -0.00000 -3.13905 D30 0.90425 0.00001 0.00000 0.00002 0.00002 0.90427 D31 3.02491 0.00001 0.00000 0.00002 0.00002 3.02493 D32 -1.14033 0.00001 0.00000 0.00002 0.00002 -1.14032 D33 3.03446 0.00001 0.00000 0.00002 0.00002 3.03448 D34 -1.12806 0.00001 0.00000 0.00002 0.00002 -1.12804 D35 0.98988 0.00001 0.00000 0.00002 0.00002 0.98989 D36 -1.15434 0.00001 0.00000 0.00002 0.00002 -1.15432 D37 0.96632 0.00001 0.00000 0.00002 0.00002 0.96634 D38 3.08426 0.00001 0.00000 0.00002 0.00002 3.08428 D39 -1.01858 0.00000 0.00000 0.00000 0.00000 -1.01858 D40 1.10901 -0.00000 0.00000 -0.00000 -0.00000 1.10901 D41 -3.10809 -0.00000 0.00000 -0.00000 -0.00000 -3.10809 D42 -3.13522 -0.00000 0.00000 -0.00000 -0.00000 -3.13522 D43 -1.00762 -0.00000 0.00000 -0.00000 -0.00000 -1.00763 D44 1.05846 -0.00000 0.00000 -0.00000 -0.00000 1.05846 D45 1.04306 -0.00000 0.00000 -0.00000 -0.00000 1.04306 D46 -3.11253 -0.00000 0.00000 -0.00000 -0.00000 -3.11253 D47 -1.04644 -0.00000 0.00000 -0.00000 -0.00000 -1.04644 D48 -0.03467 0.00000 0.00000 0.00000 0.00000 -0.03467 D49 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 D51 -1.06392 0.00000 0.00000 0.00000 0.00000 -1.06392 D52 -2.13104 -0.00000 0.00000 -0.00000 -0.00000 -2.13104 D53 1.04662 -0.00000 0.00000 -0.00000 -0.00000 1.04662 D54 0.99793 -0.00000 0.00000 -0.00000 -0.00000 0.99792 D55 3.09686 -0.00000 0.00000 -0.00000 -0.00000 3.09685 D56 -1.08944 -0.00000 0.00000 -0.00000 -0.00000 -1.08944 D57 -1.13620 -0.00001 0.00000 -0.00001 -0.00001 -1.13621 D58 0.96273 -0.00000 0.00000 -0.00001 -0.00001 0.96272 D59 3.05962 -0.00000 0.00000 -0.00001 -0.00001 3.05961 D60 3.07459 -0.00000 0.00000 -0.00001 -0.00001 3.07459 D61 -1.10966 -0.00000 0.00000 -0.00001 -0.00001 -1.10967 D62 0.98723 -0.00000 0.00000 -0.00001 -0.00001 0.98722 D63 2.35500 0.00000 0.00000 0.00000 0.00000 2.35500 D64 -0.79600 0.00000 0.00000 0.00000 0.00000 -0.79600 D65 -1.78705 0.00000 0.00000 0.00001 0.00001 -1.78704 D66 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-0.00000 0.00163 D121 3.13355 0.00000 0.00000 0.00000 0.00000 3.13355 D122 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D123 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032665 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.632633D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012268 7.923390 6.659844 2 9 0 -2.049237 10.793147 2.835959 3 9 0 2.376216 9.526323 -0.064764 4 8 0 1.081076 8.396383 4.428505 5 7 0 1.117339 11.147991 5.105578 6 7 0 2.114950 10.853648 5.983156 7 7 0 2.782654 12.458562 4.517710 8 7 0 -0.511877 7.354858 6.482612 9 7 0 3.779264 4.327739 12.021397 10 6 0 3.082936 11.667753 5.588552 11 6 0 1.542017 12.097674 4.238504 12 6 0 -0.119347 10.396062 5.122452 13 6 0 -0.069136 9.166161 4.162566 14 6 0 -1.364727 8.292985 4.346754 15 6 0 -1.340434 7.064349 3.417597 16 6 0 -1.495679 7.844335 5.780167 17 6 0 -2.217938 7.247550 8.040072 18 6 0 -0.891190 7.016380 7.771012 19 6 0 3.001085 4.782575 11.311621 20 6 0 0.107667 6.452056 8.693887 21 6 0 -0.130838 6.383773 10.077520 22 6 0 0.811031 5.836314 10.937196 23 6 0 2.026435 5.347866 10.427250 24 6 0 2.279274 5.421094 9.047561 25 6 0 1.328747 5.967378 8.194967 26 6 0 0.044980 9.656918 2.719805 27 6 0 1.172042 9.350669 1.951469 28 6 0 1.279497 9.837043 0.654228 29 6 0 0.299643 10.632810 0.073003 30 6 0 -0.829656 10.946752 0.828656 31 6 0 -0.933960 10.457191 2.122740 32 1 0 4.037874 11.697651 6.094557 33 1 0 0.920966 12.481494 3.441614 34 1 0 0.968881 8.012976 5.318112 35 1 0 -2.228594 8.914430 4.098814 36 1 0 -2.764282 7.040273 8.948089 37 1 0 -1.052550 6.779444 10.491120 38 1 0 0.619585 5.790881 12.003744 39 1 0 3.218072 5.047722 8.653202 40 1 0 1.522378 6.018101 7.130101 41 1 0 1.961772 8.745160 2.374809 42 1 0 0.425578 10.993444 -0.941084 43 1 0 -1.628584 11.563034 0.432541 44 1 0 -0.946757 11.053443 4.850796 45 1 0 -0.259323 10.057145 6.149179 46 1 0 -0.443651 6.472948 3.611978 47 1 0 -2.221729 6.439091 3.583802 48 1 0 -1.329557 7.378047 2.371007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876989 0.000000 3 F 8.765016 5.440925 0.000000 4 O 4.685943 4.252004 4.810781 0.000000 5 N 5.465112 3.912069 5.563003 2.833917 0.000000 6 N 5.944130 5.220054 6.197369 3.086096 1.360886 7 N 7.664049 5.380433 5.455482 4.405068 2.199195 8 N 2.570329 5.242459 7.478266 2.800291 4.351830 9 N 9.370158 12.654848 13.231368 9.026964 10.071258 10 C 7.233217 5.889049 6.086473 4.006870 2.089734 11 C 6.635438 4.070139 5.081914 3.734718 1.354277 12 C 4.104470 3.018311 5.821640 2.433371 1.447437 13 C 4.054985 2.885787 4.896916 1.409351 2.494923 14 C 2.863805 3.000311 5.914158 2.449352 3.858436 15 C 3.747685 3.839875 5.656999 2.942781 5.056288 16 C 1.755028 4.203602 7.209984 2.961657 4.265803 17 C 1.729956 6.299405 9.591007 5.024612 5.911748 18 C 2.560534 6.321375 8.852973 4.119052 5.311208 19 C 8.225823 11.552903 12.341626 8.007704 9.087463 20 C 4.004516 7.603461 9.555699 4.787631 5.995599 21 C 4.727956 8.692700 10.909943 6.118064 6.998280 22 C 6.104854 9.918738 11.709359 6.999281 7.894017 23 C 6.798176 10.192638 11.298858 6.795005 7.923894 24 C 6.321637 9.283262 9.994837 5.623495 7.048877 25 C 5.002698 7.963528 9.054636 4.488612 6.035542 26 C 5.279753 2.385425 3.633942 2.362647 3.010841 27 C 6.458666 3.638640 2.355013 2.656058 3.630669 28 C 7.625532 4.093233 1.347697 4.044755 4.643209 29 C 7.854692 3.629996 2.357000 4.958089 5.124534 30 C 6.921507 2.353771 3.618484 4.807722 4.703546 31 C 5.596859 1.365794 4.075407 3.691050 3.685424 32 H 8.016801 6.963441 6.738917 4.734633 3.132049 33 H 6.826686 3.469790 4.810974 4.205677 2.141394 34 H 4.202120 4.795776 5.765949 0.975187 3.145716 35 H 2.855727 2.270804 6.238114 3.366153 4.147003 36 H 2.465250 7.207876 10.669427 6.087073 6.834122 37 H 4.452840 8.700843 11.433655 6.627379 7.266133 38 H 6.804059 10.779311 12.754927 8.024080 8.748205 39 H 7.145633 9.725984 9.837149 5.798995 7.362879 40 H 4.941081 7.348275 8.050015 3.626237 5.529785 41 H 6.616487 4.527152 2.594898 2.261623 3.734135 42 H 8.889214 4.520054 2.593332 6.000575 6.088065 43 H 7.344446 2.558534 4.520390 5.773878 5.435957 44 H 4.163679 2.311446 6.126742 3.369036 2.081909 45 H 3.520283 3.837045 6.770592 2.741445 2.043097 46 H 4.241587 4.673780 5.549160 2.586719 5.150102 47 H 3.505727 4.421179 6.632054 3.931035 5.969833 48 H 4.639292 3.520941 4.927558 3.328883 5.260956 6 7 8 9 10 6 N 0.000000 7 N 2.273568 0.000000 8 N 4.403545 6.384557 0.000000 9 N 9.045318 11.108953 7.632528 0.000000 10 C 1.324944 1.364643 5.685339 9.784793 0.000000 11 C 2.218031 1.321884 5.634607 11.222771 2.093297 12 C 2.437679 3.611264 3.354554 9.980939 3.476933 13 C 3.306417 4.370210 2.976483 9.999087 4.269304 14 C 4.619844 5.880649 2.483812 10.054052 5.719513 15 C 5.734157 6.878055 3.188294 10.379099 6.743187 16 C 4.704658 6.417867 1.304179 8.896315 5.968161 17 C 6.000730 8.035396 2.312540 7.768055 7.324439 18 C 5.192103 7.327922 1.385071 6.863505 6.495543 19 C 8.126235 10.253083 6.502067 1.147266 8.953541 20 C 5.545382 7.789360 2.467514 5.391259 6.760091 21 C 6.464299 8.735158 3.743202 4.826472 7.641964 22 C 7.170520 9.431398 4.888700 3.501671 8.232571 23 C 7.076117 9.276666 5.102079 2.579607 8.029331 24 C 6.239409 8.384444 4.255459 3.505581 7.185496 25 C 5.420872 7.600759 2.871438 4.830633 6.508829 26 C 4.045541 4.310050 4.446154 11.351857 4.637062 27 C 4.404830 4.340353 5.229732 11.551228 4.716860 28 C 5.488984 4.904930 6.583337 12.876871 5.563402 29 C 6.186600 5.408710 7.244765 13.950835 6.264113 30 C 5.937023 5.379914 6.705960 13.796047 6.203614 31 C 4.935164 4.853307 5.367598 12.560576 5.441761 32 H 2.102947 2.154300 6.301640 9.460968 1.081130 33 H 3.245753 2.150440 6.130505 12.176463 3.153669 34 H 3.134513 4.867612 1.995451 8.149432 4.230810 35 H 5.116414 6.152151 3.325939 10.949859 6.165424 36 H 6.865826 8.930544 3.354232 7.721468 8.178632 37 H 6.852294 9.090808 4.085531 5.630189 8.064303 38 H 8.007197 10.255611 5.848857 3.482049 9.042146 39 H 6.484967 8.497790 4.893553 3.489706 7.296242 40 H 5.004912 7.063457 2.518801 5.645851 6.060551 41 H 4.182028 4.365230 4.992587 10.764457 4.486280 42 H 7.128719 6.123791 8.320420 14.956763 7.081835 43 H 6.732504 6.078618 7.453800 14.693396 6.985259 44 H 3.270506 3.999226 4.065892 10.908157 4.142473 45 H 2.509811 4.205011 2.734468 9.144355 3.752207 46 H 5.599952 6.859808 3.003825 9.651594 6.582527 47 H 6.637168 7.883531 3.487882 10.567059 7.713455 48 H 6.082109 6.879698 4.192187 11.337303 6.944369 11 12 13 14 15 11 C 0.000000 12 C 2.537120 0.000000 13 C 3.345945 1.560948 0.000000 14 C 4.789211 2.564296 1.573187 0.000000 15 C 5.858052 3.936736 2.566864 1.540606 0.000000 16 C 5.449331 2.972909 2.529601 1.507683 2.492833 17 C 7.218925 4.778045 4.830473 3.932112 4.708593 18 C 6.649711 4.362666 4.279978 3.685038 4.376796 19 C 10.279520 8.919313 8.930346 8.938270 9.293594 20 C 7.333539 5.325586 5.284931 4.945152 5.505554 21 C 8.339137 6.375836 6.536985 6.165165 6.803005 22 C 9.198448 7.447694 7.599881 7.362274 7.917148 23 C 9.170340 7.630828 7.630010 7.559506 7.963501 24 C 8.261192 6.775704 6.588151 6.604853 6.891956 25 C 7.299288 5.581269 5.333530 5.241373 5.581319 26 C 3.241120 2.519137 1.528210 2.548441 3.021209 27 C 3.593529 3.579897 2.542344 3.645720 3.699908 28 C 4.245752 4.715326 3.818028 4.796956 4.710423 29 C 4.587017 5.072331 4.360228 5.148772 5.158496 30 C 4.310049 4.386854 3.855366 4.439121 4.694312 31 C 3.646657 3.108956 2.564287 3.132984 3.654210 32 H 3.135961 4.463363 5.196976 6.620775 7.586817 33 H 1.080766 2.873412 3.534332 4.856674 5.870261 34 H 4.263660 2.627094 1.934581 2.543161 3.137640 35 H 4.936605 2.773444 2.175015 1.092673 2.162333 36 H 8.142586 5.735198 5.889350 4.969942 5.710890 37 H 8.608748 6.540136 6.834772 6.335732 7.085109 38 H 10.046167 8.312995 8.564516 8.296235 8.898613 39 H 8.485313 7.225600 6.923373 7.076671 7.228991 40 H 6.732231 5.088463 4.609715 4.610585 4.803437 41 H 3.858615 3.821790 2.738231 3.893407 3.849297 42 H 5.412384 6.117212 5.443432 6.201524 6.128188 43 H 4.982360 5.063091 4.699996 5.107240 5.406640 44 H 2.767547 1.091126 2.192193 2.837057 4.256984 45 H 3.325547 1.090241 2.185556 2.753710 4.193706 46 H 5.997746 4.216341 2.774312 2.168135 1.091676 47 H 6.827443 4.737623 3.522149 2.180245 1.093277 48 H 5.831669 4.259516 2.827667 2.177595 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446422 0.000000 18 C 2.239282 1.373351 0.000000 19 C 7.758367 6.634556 5.716258 0.000000 20 C 3.605402 2.543368 1.472370 4.244004 0.000000 21 C 4.739544 3.041922 2.509643 3.727705 1.405699 22 C 5.995666 4.422620 3.783495 2.459044 2.430287 23 C 6.342951 5.227056 4.283932 1.432344 2.811664 24 C 5.549616 4.957407 3.771784 2.460627 2.429783 25 C 4.163125 3.773831 2.491638 3.730149 1.405300 26 C 3.876197 6.263473 5.776119 10.311018 6.779729 27 C 4.903539 7.279159 6.600978 10.574749 7.415864 28 C 6.160174 8.572527 7.957176 11.920216 8.801559 29 C 6.600795 9.015120 8.588131 12.954906 9.583069 30 C 5.880989 8.222891 7.977964 12.750067 9.107289 31 C 4.529825 6.853117 6.613924 11.494406 7.765698 32 H 6.750340 7.919823 7.001462 8.724160 7.051192 33 H 5.728197 7.641511 7.203823 11.204341 8.037533 34 H 2.513164 4.260370 3.235705 7.105455 3.817593 35 H 2.123490 4.279265 4.344684 9.820710 5.712801 36 H 3.505938 1.079792 2.212364 6.627439 2.942569 37 H 4.850096 2.754067 2.735171 4.592675 2.164101 38 H 6.886504 5.087644 4.658359 2.677173 3.413850 39 H 6.188281 5.896217 4.641111 2.680407 3.412979 40 H 3.777053 4.040985 2.689357 4.604151 2.152940 41 H 4.935779 7.197778 6.344058 9.831015 6.973290 42 H 7.667029 10.083703 9.667034 13.976299 10.656357 43 H 6.514866 8.766143 8.664235 13.629484 9.868460 44 H 3.385767 5.125642 4.982833 9.831150 6.087193 45 H 2.561498 3.912221 3.503691 8.068591 4.427967 46 H 2.772816 4.832817 4.218196 8.602795 5.111770 47 H 2.706636 4.529013 4.431289 9.473174 5.615978 48 H 3.444908 5.739734 5.429827 10.267693 6.549952 21 22 23 24 25 21 C 0.000000 22 C 1.387758 0.000000 23 C 2.418521 1.405644 0.000000 24 C 2.792169 2.428758 1.404575 0.000000 25 C 2.418219 2.793748 2.419432 1.388829 0.000000 26 C 8.054835 9.094470 9.049796 7.935665 6.725932 27 C 8.748295 9.655273 9.412294 8.186699 7.102990 28 C 10.134721 11.043765 10.780658 9.536677 8.475817 29 C 10.877959 11.886909 11.752569 10.565208 9.422930 30 C 10.336857 11.445130 11.473351 10.380209 9.149612 31 C 8.973086 10.104065 10.189898 9.145506 7.883540 32 H 7.840883 8.259476 7.945935 7.155982 6.677359 33 H 9.073243 10.017697 10.045387 9.117065 8.074302 34 H 5.149335 6.028008 5.858713 4.726919 3.548276 35 H 6.822736 8.091822 8.418714 7.550785 6.173998 36 H 2.939666 4.264848 5.291798 5.298027 4.297811 37 H 1.084976 2.135746 3.396122 3.876858 3.406221 38 H 2.150580 1.084546 2.158894 3.410327 3.878253 39 H 3.876715 3.410624 2.158085 1.084559 2.150650 40 H 3.399135 3.877246 3.402128 2.146150 1.083515 41 H 8.323877 9.115924 8.739999 7.461624 6.480048 42 H 11.956936 12.955235 12.793526 11.587075 10.466350 43 H 11.049598 12.210439 12.324028 11.278889 10.015609 44 H 7.056216 8.206858 8.514125 7.729390 6.498419 45 H 5.379780 6.471953 6.760465 6.028106 4.840807 46 H 6.473720 7.459112 7.335876 6.169788 4.939715 47 H 6.822262 7.977053 8.128373 7.151783 5.838769 48 H 7.862306 8.963183 8.960321 7.837710 6.555537 26 27 28 29 30 26 C 0.000000 27 C 1.397997 0.000000 28 C 2.413107 1.389584 0.000000 29 C 2.832451 2.435899 1.389670 0.000000 30 C 2.450531 2.795529 2.389645 1.394592 0.000000 31 C 1.398301 2.385155 2.727728 2.398758 1.387516 32 H 5.612196 5.557562 6.377122 7.167104 7.210160 33 H 3.044107 3.476440 3.858910 3.892456 3.499666 34 H 3.210505 3.628358 5.017522 5.901067 5.656588 35 H 2.760815 4.045457 5.002309 5.054896 4.096498 36 H 7.316441 8.353757 9.641691 10.052916 9.215668 37 H 8.359292 9.191607 10.561809 11.189907 10.525176 38 H 10.073130 10.678274 12.067247 12.879800 12.392171 39 H 8.155882 8.222822 9.522566 10.645668 10.602177 40 H 5.905456 6.168223 7.521985 8.520168 8.338578 41 H 2.150446 1.081449 2.148979 3.409429 3.876811 42 H 3.915771 3.409221 2.147431 1.083646 2.170201 43 H 3.415504 3.878815 3.388971 2.170862 1.083973 44 H 2.734035 3.974273 4.903776 4.955578 4.025258 45 H 3.466034 4.490956 5.710596 6.128928 5.424449 46 H 3.342514 3.694459 4.799444 5.511922 5.283067 47 H 4.029749 4.760197 5.690964 6.022484 5.463305 48 H 2.684077 3.213292 3.975067 4.304486 3.919745 31 32 33 34 35 31 C 0.000000 32 H 6.483302 0.000000 33 H 3.045978 4.167449 0.000000 34 H 4.450325 4.857820 4.846771 0.000000 35 H 2.821535 7.141284 4.803706 3.538807 0.000000 36 H 7.849255 8.723712 8.573751 5.297112 5.226365 37 H 9.141645 8.332523 9.279206 5.689270 6.841258 38 H 11.037309 9.027354 10.870382 7.053892 8.964184 39 H 9.441856 7.172189 9.364737 4.997441 8.084556 40 H 7.128309 6.297409 7.466062 2.751216 5.625586 41 H 3.373403 5.183043 4.022629 3.191388 4.534315 42 H 3.394544 7.940078 4.654863 6.953842 6.063622 43 H 2.135922 8.011573 4.049481 6.574081 4.562530 44 H 2.792485 5.177692 2.741078 3.623878 2.604604 45 H 4.102119 4.600016 3.821185 2.525428 3.063955 46 H 4.281637 7.317430 6.163913 2.697745 3.063309 47 H 4.465219 8.552133 6.812296 3.957896 2.528356 48 H 3.114364 7.831546 5.679456 3.790961 2.480737 36 37 38 39 40 36 H 0.000000 37 H 2.319268 0.000000 38 H 4.727427 2.461976 0.000000 39 H 6.312352 4.961352 4.304713 0.000000 40 H 4.767114 4.301900 4.961760 2.477266 0.000000 41 H 8.273466 8.878326 10.160985 7.393751 5.499338 42 H 11.117487 12.273465 13.952523 11.627552 9.544687 43 H 9.708745 11.153006 13.124967 11.555026 9.248360 44 H 6.016373 7.077536 9.017353 8.238494 6.053638 45 H 4.817700 5.497725 7.297220 6.592172 4.522228 46 H 5.846475 6.912835 8.486309 6.391669 4.055780 47 H 5.425067 7.013833 8.910032 7.564797 5.174148 48 H 6.740217 8.146857 9.955294 8.097982 5.712439 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960189 2.535914 0.000000 44 H 4.462984 5.952544 4.499505 0.000000 45 H 4.571700 7.184538 6.068157 1.775098 0.000000 46 H 3.532646 6.474629 6.117340 4.771658 4.395206 47 H 4.927606 6.944420 6.044589 4.952077 4.850001 48 H 3.563966 5.207836 4.621816 4.450217 4.753688 46 47 48 46 H 0.000000 47 H 1.778623 0.000000 48 H 1.773144 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320768 0.0727491 0.0650920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8270909501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7684446759 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000547 0.000233 -0.000355 Rot= 1.000000 -0.000001 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120224 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001840 0.000006466 -0.000021774 2 9 0.000001906 0.000001375 -0.000003276 3 9 0.000005313 -0.000000670 -0.000003347 4 8 0.000000150 0.000005127 0.000002272 5 7 0.000001681 0.000004973 -0.000008017 6 7 0.000002451 -0.000002855 -0.000008828 7 7 0.000004733 0.000002975 0.000000398 8 7 -0.000006824 0.000000467 0.000001100 9 7 0.027137352 -0.015857471 0.024748781 10 6 -0.000002171 0.000000796 -0.000001023 11 6 -0.000006815 0.000003840 0.000008755 12 6 -0.000005586 -0.000000571 0.000001250 13 6 0.000000788 -0.000012205 0.000004699 14 6 -0.000005009 -0.000000569 -0.000004160 15 6 -0.000000305 0.000003861 -0.000002777 16 6 -0.000022048 0.000008684 -0.000000436 17 6 0.000026265 -0.000000900 -0.000002856 18 6 -0.000037321 0.000006348 -0.000007256 19 6 -0.026547743 0.015515311 -0.024211599 20 6 0.000076305 -0.000039124 0.000069998 21 6 -0.000061880 0.000038884 -0.000128034 22 6 0.000403399 -0.000164392 -0.000155681 23 6 -0.000764113 0.000446613 -0.000701317 24 6 -0.000074457 -0.000029533 0.000460036 25 6 -0.000118040 0.000066729 -0.000039965 26 6 0.000012912 0.000001259 0.000003059 27 6 -0.000001394 -0.000000057 -0.000001275 28 6 -0.000004678 0.000001744 0.000003333 29 6 0.000001468 -0.000000226 -0.000000360 30 6 -0.000000663 -0.000000328 -0.000000058 31 6 -0.000001445 -0.000000299 0.000000899 32 1 -0.000000388 0.000000655 0.000000540 33 1 -0.000000601 0.000000036 0.000000567 34 1 -0.000007297 -0.000009685 0.000007732 35 1 0.000004152 0.000003039 -0.000002236 36 1 0.000002747 0.000000959 -0.000002341 37 1 -0.000010667 0.000004243 -0.000010683 38 1 -0.000008426 0.000000502 0.000017763 39 1 0.000015242 -0.000004151 -0.000010527 40 1 -0.000011398 0.000004381 -0.000005405 41 1 -0.000000012 0.000000395 0.000001332 42 1 0.000000400 0.000000027 -0.000000255 43 1 0.000000095 -0.000000129 -0.000000303 44 1 -0.000007172 -0.000008650 0.000001334 45 1 0.000008812 0.000003121 0.000001534 46 1 0.000002931 0.000002280 -0.000002763 47 1 0.000003280 -0.000001998 0.000004181 48 1 -0.000004091 -0.000001279 -0.000003012 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137352 RMS 0.004665084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040005040 RMS 0.002481839 Search for a local minimum. Step number 276 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312006 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 -0.00002 0.00000 -0.00002 -0.00002 3.31650 R2 3.26914 0.00002 0.00000 0.00003 0.00003 3.26917 R3 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58097 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55921 -0.00000 0.00000 -0.00000 -0.00000 2.55921 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73527 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46455 R14 2.61740 0.00000 0.00000 0.00000 0.00000 2.61741 R15 2.16802 0.04001 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94976 -0.00000 0.00000 -0.00000 -0.00000 2.94976 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06026 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97289 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59526 -0.00001 0.00000 -0.00002 -0.00002 2.59524 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78238 0.00005 0.00000 0.00007 0.00007 2.78244 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65639 -0.00012 0.00000 -0.00014 -0.00014 2.65624 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62248 0.00012 0.00000 0.00015 0.00015 2.62263 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05031 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65426 -0.00034 0.00000 -0.00043 -0.00043 2.65383 R40 2.62451 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.64183 -0.00000 0.00000 -0.00000 -0.00000 2.64183 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62609 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86814 -0.00001 0.00000 -0.00001 -0.00001 1.86814 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91204 A4 2.10186 0.00000 0.00000 0.00001 0.00001 2.10186 A5 2.26488 -0.00000 0.00000 -0.00000 -0.00000 2.26487 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96725 0.00001 0.00000 0.00002 0.00002 1.96727 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14790 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A16 1.90923 -0.00000 0.00000 -0.00000 -0.00000 1.90923 A17 1.85685 0.00000 0.00000 0.00000 0.00000 1.85685 A18 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A19 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A20 1.90117 0.00000 0.00000 0.00000 0.00000 1.90117 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A25 1.90703 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A26 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92624 -0.00001 0.00000 -0.00001 -0.00001 1.92623 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91501 0.00000 0.00000 0.00001 0.00001 1.91501 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90212 0.00000 0.00000 0.00000 0.00000 1.90212 A37 1.89432 -0.00000 0.00000 -0.00000 -0.00000 1.89432 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16306 -0.00001 0.00000 -0.00001 -0.00001 2.16306 A42 1.93161 0.00001 0.00000 0.00002 0.00002 1.93162 A43 2.11016 -0.00001 0.00000 -0.00001 -0.00001 2.11015 A44 2.24112 -0.00001 0.00000 -0.00001 -0.00001 2.24111 A45 1.98851 -0.00002 0.00000 -0.00002 -0.00002 1.98849 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21067 0.00001 0.00000 0.00001 0.00001 2.21068 A48 2.11820 0.00003 0.00000 0.00004 0.00004 2.11824 A49 2.09339 0.00004 0.00000 0.00005 0.00005 2.09344 A50 2.07160 -0.00007 0.00000 -0.00009 -0.00009 2.07151 A51 2.11035 -0.00002 0.00000 -0.00003 -0.00003 2.11032 A52 2.09630 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A53 2.07635 0.00003 0.00000 0.00003 0.00003 2.07638 A54 2.09346 0.00007 0.00000 0.00009 0.00009 2.09355 A55 2.10124 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09969 0.00001 0.00000 0.00001 0.00001 2.09970 A59 2.08735 -0.00002 0.00000 -0.00002 -0.00002 2.08733 A60 2.09477 0.00007 0.00000 0.00009 0.00009 2.09486 A61 2.08868 -0.00003 0.00000 -0.00004 -0.00004 2.08864 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10878 -0.00002 0.00000 -0.00003 -0.00003 2.10875 A64 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A65 2.09374 0.00002 0.00000 0.00003 0.00003 2.09377 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09294 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08229 0.00000 0.00000 0.00000 0.00000 2.08230 A82 2.05063 -0.00000 0.00000 -0.00000 -0.00000 2.05063 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13964 0.00000 0.00000 0.00001 0.00001 3.13964 A85 3.14454 -0.00001 0.00000 -0.00001 -0.00001 3.14453 D1 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D2 3.13267 -0.00000 0.00000 -0.00000 -0.00000 3.13267 D3 0.00749 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10978 -0.00000 0.00000 -0.00000 -0.00000 -3.10978 D5 1.16523 0.00000 0.00000 0.00001 0.00001 1.16523 D6 -0.95031 0.00001 0.00000 0.00001 0.00001 -0.95030 D7 -3.04900 0.00000 0.00000 0.00000 0.00000 -3.04900 D8 0.01100 -0.00000 0.00000 -0.00000 -0.00000 0.01100 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -3.13998 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13355 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D122 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032643 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.381345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012816 7.923842 6.659233 2 9 0 -2.049303 10.793541 2.835372 3 9 0 2.376322 9.526375 -0.064943 4 8 0 1.080703 8.396548 4.428211 5 7 0 1.117098 11.148170 5.105265 6 7 0 2.114633 10.853771 5.982907 7 7 0 2.782529 12.458650 4.517510 8 7 0 -0.512453 7.355157 6.482183 9 7 0 3.796538 4.317095 12.038003 10 6 0 3.082693 11.667821 5.588370 11 6 0 1.541888 12.097831 4.238223 12 6 0 -0.119638 10.396313 5.122051 13 6 0 -0.069431 9.166407 4.162173 14 6 0 -1.365094 8.293321 4.346257 15 6 0 -1.340809 7.064682 3.417106 16 6 0 -1.496183 7.844692 5.779664 17 6 0 -2.218601 7.247954 8.039522 18 6 0 -0.891857 7.016701 7.770565 19 6 0 3.000477 4.782457 11.311810 20 6 0 0.106933 6.452310 8.693528 21 6 0 -0.131602 6.384015 10.077078 22 6 0 0.810297 5.836457 10.936787 23 6 0 2.025524 5.348023 10.427019 24 6 0 2.278407 5.421234 9.047569 25 6 0 1.327976 5.967579 8.194780 26 6 0 0.044843 9.657154 2.719419 27 6 0 1.171950 9.350820 1.951185 28 6 0 1.279558 9.837180 0.653951 29 6 0 0.299815 10.633015 0.072633 30 6 0 -0.829528 10.947043 0.828183 31 6 0 -0.933985 10.457496 2.122260 32 1 0 4.037598 11.697663 6.094439 33 1 0 0.920912 12.481687 3.441293 34 1 0 0.968397 8.013147 5.317815 35 1 0 -2.228900 8.914821 4.098247 36 1 0 -2.765017 7.040715 8.947502 37 1 0 -1.053312 6.779721 10.490658 38 1 0 0.618798 5.791020 12.003338 39 1 0 3.217233 5.047804 8.653296 40 1 0 1.521728 6.018272 7.129932 41 1 0 1.961597 8.745255 2.374600 42 1 0 0.425869 10.993635 -0.941445 43 1 0 -1.628376 11.563381 0.431993 44 1 0 -0.946987 11.053745 4.850330 45 1 0 -0.259713 10.057406 6.148766 46 1 0 -0.444080 6.473224 3.611556 47 1 0 -2.222158 6.439483 3.583249 48 1 0 -1.329834 7.378373 2.370513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877032 0.000000 3 F 8.765014 5.440928 0.000000 4 O 4.685916 4.252017 4.810777 0.000000 5 N 5.465098 3.912067 5.562995 2.833929 0.000000 6 N 5.944126 5.220054 6.197334 3.086104 1.360884 7 N 7.664039 5.380407 5.455467 4.405095 2.199199 8 N 2.570323 5.242482 7.478239 2.800257 4.351814 9 N 9.397185 12.680955 13.252732 9.051333 10.094843 10 C 7.233212 5.889036 6.086435 4.006889 2.089735 11 C 6.635420 4.070113 5.081919 3.734740 1.354276 12 C 4.104452 3.018327 5.821641 2.433371 1.447441 13 C 4.054971 2.885803 4.896917 1.409350 2.494927 14 C 2.863802 3.000336 5.914161 2.449346 3.858436 15 C 3.747686 3.839891 5.657001 2.942775 5.056289 16 C 1.755017 4.203630 7.209977 2.961639 4.265796 17 C 1.729971 6.299446 9.590979 5.024564 5.911720 18 C 2.560553 6.321418 8.852945 4.119016 5.311192 19 C 8.226449 11.553502 12.341995 8.008191 9.087939 20 C 4.004571 7.603527 9.555669 4.787610 5.995596 21 C 4.728015 8.692744 10.909844 6.117979 6.998239 22 C 6.104984 9.918816 11.709227 6.999196 7.893990 23 C 6.798229 10.192693 11.298803 6.794990 7.923889 24 C 6.321727 9.283434 9.994981 5.623651 7.048986 25 C 5.002733 7.963615 9.054671 4.488660 6.035569 26 C 5.279752 2.385428 3.633947 2.362648 3.010833 27 C 6.458657 3.638640 2.355017 2.656053 3.630660 28 C 7.625533 4.093231 1.347701 4.044751 4.643198 29 C 7.854709 3.629994 2.357002 4.958088 5.124521 30 C 6.921534 2.353767 3.618487 4.807724 4.703534 31 C 5.596880 1.365792 4.075412 3.691055 3.685415 32 H 8.016799 6.963427 6.738866 4.734650 3.132049 33 H 6.826661 3.469748 4.811005 4.205699 2.141391 34 H 4.202074 4.795793 5.765952 0.975195 3.145737 35 H 2.855734 2.270836 6.238126 3.366149 4.147003 36 H 2.465257 7.207918 10.669397 6.087022 6.834090 37 H 4.452918 8.700928 11.433600 6.627323 7.266119 38 H 6.804190 10.779405 12.754810 8.024006 8.748187 39 H 7.145725 9.726157 9.837297 5.799154 7.362986 40 H 4.941137 7.348381 8.050052 3.626292 5.529815 41 H 6.616463 4.527152 2.594901 2.261612 3.734128 42 H 8.889234 4.520051 2.593333 6.000573 6.088052 43 H 7.344484 2.558528 4.520392 5.773881 5.435945 44 H 4.163661 2.311463 6.126756 3.369036 2.081911 45 H 3.520262 3.837070 6.770588 2.741437 2.043103 46 H 4.241583 4.673793 5.549148 2.586709 5.150103 47 H 3.505729 4.421201 6.632061 3.931025 5.969832 48 H 4.639297 3.520952 4.927571 3.328887 5.260961 6 7 8 9 10 6 N 0.000000 7 N 2.273568 0.000000 8 N 4.403539 6.384551 0.000000 9 N 9.067586 11.129732 7.659267 0.000000 10 C 1.324944 1.364642 5.685336 9.805127 0.000000 11 C 2.218027 1.321886 5.634592 11.245437 2.093294 12 C 2.437685 3.611271 3.354533 10.006184 3.476939 13 C 3.306419 4.370219 2.976464 10.024482 4.269309 14 C 4.619851 5.880653 2.483812 10.080465 5.719519 15 C 5.734162 6.878060 3.188298 10.404876 6.743193 16 C 4.704663 6.417867 1.304186 8.923208 5.968166 17 C 6.000708 8.035373 2.312518 7.794850 7.324417 18 C 5.192091 7.327911 1.385073 6.890569 6.495532 19 C 8.126671 10.253485 6.502674 1.173725 8.953925 20 C 5.545375 7.789356 2.467553 5.418288 6.760082 21 C 6.464250 8.735110 3.743185 4.852594 7.641911 22 C 7.170471 9.431344 4.888723 3.526865 8.232506 23 C 7.076110 9.276657 5.102122 2.606640 8.029320 24 C 6.239505 8.384557 4.255604 3.530799 7.185596 25 C 5.420893 7.600792 2.871505 4.856775 6.508852 26 C 4.045526 4.310039 4.446140 11.376619 4.637045 27 C 4.404804 4.340346 5.229706 11.574573 4.716836 28 C 5.488951 4.904908 6.583315 12.899735 5.563365 29 C 6.186569 5.408673 7.244754 13.974548 6.264071 30 C 5.937000 5.379875 6.705959 13.820881 6.203577 31 C 4.935150 4.853279 5.367599 12.585878 5.441737 32 H 2.102948 2.154299 6.301641 9.479285 1.081130 33 H 3.245749 2.150441 6.130485 12.199722 3.153667 34 H 3.134542 4.867655 1.995399 8.174356 4.230850 35 H 5.116420 6.152149 3.325942 10.976553 6.165427 36 H 6.865800 8.930516 3.354208 7.747470 8.178606 37 H 6.852268 9.090787 4.085526 5.655073 8.064272 38 H 8.007156 10.255566 5.848881 3.503097 9.042090 39 H 6.485056 8.497902 4.893687 3.510808 7.296335 40 H 5.004923 7.063486 2.518876 5.670796 6.060563 41 H 4.182002 4.365238 4.992548 10.786889 4.486264 42 H 7.128684 6.123750 8.320409 14.980109 7.081788 43 H 6.732482 6.078573 7.453806 14.718622 6.985220 44 H 3.270510 3.999227 4.065872 10.933715 4.142476 45 H 2.509826 4.205022 2.734445 9.169921 3.752220 46 H 5.599956 6.859817 3.003827 9.676608 6.582534 47 H 6.637172 7.883534 3.487889 10.593021 7.713460 48 H 6.082116 6.879706 4.192192 11.362723 6.944376 11 12 13 14 15 11 C 0.000000 12 C 2.537121 0.000000 13 C 3.345950 1.560947 0.000000 14 C 4.789208 2.564292 1.573184 0.000000 15 C 5.858051 3.936732 2.566861 1.540605 0.000000 16 C 5.449321 2.972894 2.529590 1.507682 2.492837 17 C 7.218896 4.778017 4.830448 3.932108 4.708592 18 C 6.649694 4.362651 4.279966 3.685050 4.376810 19 C 10.279971 8.919844 8.930883 8.938865 9.294174 20 C 7.333535 5.325593 5.284941 4.945194 5.505596 21 C 8.339094 6.375812 6.536946 6.165165 6.802993 22 C 9.198412 7.447699 7.599860 7.362308 7.917158 23 C 9.170333 7.630835 7.630019 7.559546 7.963542 24 C 8.261308 6.775819 6.588304 6.605021 6.892152 25 C 7.299320 5.581302 5.333588 5.241453 5.581417 26 C 3.241113 2.519136 1.528211 2.548443 3.021210 27 C 3.593531 3.579894 2.542342 3.645719 3.699907 28 C 4.245747 4.715326 3.818028 4.796959 4.710425 29 C 4.587000 5.072335 4.360232 5.148782 5.158503 30 C 4.310023 4.386860 3.855373 4.439134 4.694321 31 C 3.646635 3.108962 2.564295 3.132997 3.654219 32 H 3.135959 4.463369 5.196980 6.620783 7.586824 33 H 1.080766 2.873408 3.534336 4.856664 5.870256 34 H 4.263690 2.627094 1.934581 2.543148 3.137629 35 H 4.936597 2.773442 2.175014 1.092672 2.162330 36 H 8.142553 5.735168 5.889323 4.969936 5.710886 37 H 8.608734 6.540140 6.834765 6.335760 7.085125 38 H 10.046142 8.313009 8.564506 8.296278 8.898632 39 H 8.485430 7.225714 6.923528 7.076841 7.229193 40 H 6.732267 5.088508 4.609786 4.610687 4.803558 41 H 3.858628 3.821782 2.738223 3.893398 3.849290 42 H 5.412366 6.117217 5.443436 6.201535 6.128196 43 H 4.982329 5.063100 4.700004 5.107257 5.406652 44 H 2.767542 1.091125 2.192193 2.837049 4.256977 45 H 3.325549 1.090241 2.185553 2.753707 4.193702 46 H 5.997748 4.216335 2.774306 2.168134 1.091676 47 H 6.827440 4.737616 3.522144 2.180242 1.093276 48 H 5.831673 4.259518 2.827672 2.177599 1.092647 16 17 18 19 20 16 C 0.000000 17 C 2.446415 0.000000 18 C 2.239301 1.373341 0.000000 19 C 7.758987 6.635158 5.716863 0.000000 20 C 3.605456 2.543399 1.472405 4.244574 0.000000 21 C 4.739560 3.041971 2.509638 3.728200 1.405622 22 C 5.995730 4.422747 3.783552 2.459359 2.430269 23 C 6.343003 5.227090 4.283963 1.432918 2.811660 24 C 5.549764 4.957433 3.771846 2.460937 2.429766 25 C 4.163197 3.773814 2.491641 3.730637 1.405226 26 C 3.876193 6.263459 5.776112 10.311529 6.779738 27 C 4.903529 7.279129 6.600953 10.575195 7.415848 28 C 6.160169 8.572507 7.957157 11.920644 8.801545 29 C 6.600799 9.015120 8.588129 12.955374 9.583075 30 C 5.881000 8.222906 7.977978 12.750588 9.107317 31 C 4.529835 6.853129 6.613939 11.494951 7.765731 32 H 6.750348 7.919804 7.001452 8.724486 7.051179 33 H 5.728179 7.641479 7.203804 11.204810 8.037532 34 H 2.513132 4.260300 3.235649 7.105961 3.817560 35 H 2.123491 4.279276 4.344705 9.821319 5.712852 36 H 3.505927 1.079790 2.212349 6.628016 2.942586 37 H 4.850130 2.754125 2.735166 4.593100 2.164034 38 H 6.886569 5.087762 4.658405 2.677276 3.413818 39 H 6.188427 5.896242 4.641162 2.680502 3.412949 40 H 3.777144 4.040981 2.689360 4.604567 2.152874 41 H 4.935759 7.197730 6.344016 9.831417 6.973251 42 H 7.667034 10.083705 9.667032 13.976752 10.656362 43 H 6.514883 8.766172 8.664260 13.630027 9.868501 44 H 3.385749 5.125621 4.982824 9.831696 6.087209 45 H 2.561483 3.912188 3.503673 8.069136 4.427974 46 H 2.772820 4.832806 4.218201 8.603347 5.111799 47 H 2.706638 4.529018 4.431309 9.473770 5.616029 48 H 3.444914 5.739737 5.429842 10.268260 6.549993 21 22 23 24 25 21 C 0.000000 22 C 1.387837 0.000000 23 C 2.418456 1.405421 0.000000 24 C 2.791949 2.428354 1.404348 0.000000 25 C 2.418023 2.793526 2.419363 1.388906 0.000000 26 C 8.054794 9.094437 9.049796 7.935824 6.725992 27 C 8.748217 9.655184 9.412265 8.186852 7.103037 28 C 10.134646 11.043673 10.780624 9.536829 8.475863 29 C 10.877915 11.886858 11.752554 10.565366 9.422986 30 C 10.336846 11.445129 11.473360 10.380372 9.149679 31 C 8.973081 10.104078 10.189918 9.145671 7.883610 32 H 7.840823 8.259391 7.945919 7.156067 6.677376 33 H 9.073204 10.017671 10.045382 9.117188 8.074338 34 H 5.149238 6.027920 5.858700 4.727071 3.548319 35 H 6.822760 8.091889 8.418761 7.550944 6.174074 36 H 2.939739 4.265015 5.291829 5.298004 4.297767 37 H 1.084980 2.135841 3.396033 3.876641 3.406048 38 H 2.150633 1.084559 2.158681 3.409929 3.878044 39 H 3.876507 3.410226 2.157868 1.084571 2.150701 40 H 3.398961 3.877026 3.402032 2.146240 1.083517 41 H 8.323768 9.115791 8.739950 7.461769 6.480081 42 H 11.956890 12.955179 12.793506 11.587231 10.466405 43 H 11.049608 12.210466 12.324050 11.279054 10.015682 44 H 7.056212 8.206893 8.514138 7.729499 6.498452 45 H 5.379763 6.471976 6.760476 6.028200 4.840827 46 H 6.473683 7.459084 7.335908 6.169996 4.939817 47 H 6.822266 7.977089 8.128424 7.151972 5.838867 48 H 7.862293 8.963186 8.960359 7.837912 6.555637 26 27 28 29 30 26 C 0.000000 27 C 1.397997 0.000000 28 C 2.413108 1.389584 0.000000 29 C 2.832454 2.435899 1.389669 0.000000 30 C 2.450533 2.795528 2.389644 1.394592 0.000000 31 C 1.398303 2.385154 2.727728 2.398759 1.387517 32 H 5.612177 5.557532 6.377076 7.167053 7.210118 33 H 3.044106 3.476459 3.858927 3.892457 3.499645 34 H 3.210510 3.628361 5.017525 5.901072 5.656596 35 H 2.760821 4.045460 5.002320 5.054914 4.096521 36 H 7.316425 8.353726 9.641670 10.052916 9.215685 37 H 8.359289 9.191568 10.561778 11.189909 10.525211 38 H 10.073111 10.678198 12.067171 12.879766 12.392187 39 H 8.156044 8.222981 9.522722 10.645829 10.602343 40 H 5.905529 6.168277 7.522037 8.520234 8.338658 41 H 2.150444 1.081449 2.148979 3.409429 3.876810 42 H 3.915774 3.409221 2.147431 1.083646 2.170202 43 H 3.415506 3.878814 3.388970 2.170862 1.083973 44 H 2.734039 3.974278 4.903787 4.955595 4.025276 45 H 3.466032 4.490948 5.710592 6.128931 5.424458 46 H 3.342509 3.694447 4.799433 5.511916 5.283066 47 H 4.029752 4.760198 5.690971 6.022498 5.463323 48 H 2.684086 3.213302 3.975079 4.304499 3.919757 31 32 33 34 35 31 C 0.000000 32 H 6.483275 0.000000 33 H 3.045954 4.167447 0.000000 34 H 4.450334 4.857860 4.846797 0.000000 35 H 2.821555 7.141288 4.803690 3.538795 0.000000 36 H 7.849267 8.723687 8.573715 5.297039 5.226373 37 H 9.141682 8.332483 9.279198 5.689195 6.841314 38 H 11.037338 9.027276 10.870368 7.053813 8.964261 39 H 9.442023 7.172264 9.364864 4.997595 8.084717 40 H 7.128395 6.297407 7.466108 2.751266 5.625684 41 H 3.373402 5.183020 4.022658 3.191387 4.534311 42 H 3.394545 7.940020 4.654864 6.953847 6.063642 43 H 2.135923 8.011529 4.049449 6.574090 4.562556 44 H 2.792498 5.177695 2.741067 3.623875 2.604597 45 H 4.102129 4.600031 3.821181 2.525417 3.063956 46 H 4.281639 7.317439 6.163912 2.697734 3.063306 47 H 4.465233 8.552139 6.812288 3.957875 2.528352 48 H 3.114374 7.831553 5.679458 3.790962 2.480737 36 37 38 39 40 36 H 0.000000 37 H 2.319348 0.000000 38 H 4.727586 2.462049 0.000000 39 H 6.312333 4.961148 4.304302 0.000000 40 H 4.767088 4.301757 4.961553 2.477334 0.000000 41 H 8.273414 8.878254 10.160867 7.393902 5.499373 42 H 11.117491 12.273468 13.952484 11.627711 9.544751 43 H 9.708778 11.153064 13.125013 11.555194 9.248447 44 H 6.016350 7.077562 9.017399 8.238604 6.053687 45 H 4.817665 5.497730 7.297249 6.592263 4.522258 46 H 5.846461 6.912824 8.486290 6.391883 4.055903 47 H 5.425070 7.013862 8.910075 7.564993 5.174269 48 H 6.740218 8.146876 9.955308 8.098193 5.712561 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462984 5.952562 4.499525 0.000000 45 H 4.571684 7.184542 6.068171 1.775098 0.000000 46 H 3.532629 6.474623 6.117343 4.771650 4.395200 47 H 4.927598 6.944436 6.044611 4.952067 4.849993 48 H 3.563973 5.207848 4.621827 4.450216 4.753691 46 47 48 46 H 0.000000 47 H 1.778624 0.000000 48 H 1.773145 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319352 0.0726967 0.0650411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9550533790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.8964212830 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000521 -0.000241 0.000368 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157222 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000246 -0.000009028 0.000010748 2 9 -0.000000874 -0.000000558 0.000001833 3 9 -0.000002203 0.000001029 0.000002407 4 8 -0.000004531 -0.000004407 0.000015323 5 7 -0.000004884 0.000002112 -0.000008685 6 7 0.000003809 -0.000007344 -0.000004185 7 7 -0.000003549 -0.000001200 0.000000070 8 7 0.000001200 -0.000010413 -0.000004273 9 7 -0.015867556 0.009274094 -0.014472184 10 6 0.000000392 0.000000088 0.000001358 11 6 -0.000003457 0.000009777 0.000004396 12 6 0.000000668 0.000003738 -0.000000649 13 6 0.000005434 -0.000003122 0.000002404 14 6 -0.000005963 0.000003388 -0.000007096 15 6 -0.000001956 -0.000001819 -0.000000047 16 6 0.000009455 -0.000000392 0.000001104 17 6 -0.000012379 0.000011000 0.000004652 18 6 0.000021227 -0.000008211 0.000002607 19 6 0.015522245 -0.009072623 0.014159115 20 6 -0.000044202 0.000025314 -0.000040563 21 6 0.000030538 -0.000035213 0.000072725 22 6 -0.000235988 0.000097625 0.000091272 23 6 0.000446556 -0.000261426 0.000410361 24 6 0.000043412 0.000017270 -0.000268673 25 6 0.000075154 -0.000024781 0.000025417 26 6 0.000009753 0.000000737 -0.000000038 27 6 0.000000061 -0.000001995 0.000000092 28 6 0.000003542 -0.000000263 -0.000001552 29 6 -0.000000208 0.000000340 0.000000305 30 6 0.000000276 -0.000000710 -0.000000436 31 6 0.000001047 -0.000000562 -0.000000940 32 1 -0.000000712 0.000000588 0.000000590 33 1 -0.000000460 0.000000648 0.000000304 34 1 0.000001010 0.000000046 -0.000007352 35 1 0.000003512 0.000004494 -0.000001966 36 1 -0.000001583 0.000002062 0.000001658 37 1 0.000004499 -0.000005841 0.000006045 38 1 0.000004042 -0.000000750 -0.000010451 39 1 -0.000008643 0.000003319 0.000006610 40 1 0.000006534 -0.000003764 0.000003305 41 1 0.000000863 0.000000756 -0.000000221 42 1 0.000000366 -0.000000048 0.000000144 43 1 0.000000287 -0.000000200 -0.000000134 44 1 -0.000007881 -0.000009005 0.000000846 45 1 0.000009888 0.000005819 0.000003790 46 1 0.000002967 0.000002525 -0.000003745 47 1 0.000002894 -0.000003485 0.000002383 48 1 -0.000004357 0.000000391 0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867556 RMS 0.002727905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023392921 RMS 0.001451255 Search for a local minimum. Step number 277 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311986 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00001 0.00000 0.00002 0.00002 3.31652 R2 3.26917 -0.00001 0.00000 -0.00003 -0.00003 3.26914 R3 2.58097 0.00000 0.00000 0.00000 0.00000 2.58098 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55921 0.00000 0.00000 0.00000 0.00000 2.55921 R9 2.73527 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57880 0.00000 0.00000 0.00000 0.00000 2.57880 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.46455 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94976 0.00000 0.00000 0.00000 0.00000 2.94976 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R21 2.97289 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59524 0.00001 0.00000 0.00002 0.00002 2.59526 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78244 -0.00003 0.00000 -0.00007 -0.00007 2.78238 R32 2.70782 -0.00051 0.00000 -0.00109 -0.00109 2.70674 R33 2.65624 0.00007 0.00000 0.00015 0.00015 2.65639 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62263 -0.00007 0.00000 -0.00015 -0.00015 2.62248 R36 2.05031 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65383 0.00020 0.00000 0.00043 0.00043 2.65426 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62451 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64183 0.00000 0.00000 0.00000 0.00000 2.64183 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62609 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86814 0.00000 0.00000 0.00001 0.00001 1.86814 A3 1.91204 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A5 2.26487 0.00000 0.00000 0.00000 0.00000 2.26488 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96727 -0.00001 0.00000 -0.00001 -0.00001 1.96725 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01420 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14790 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A16 1.90923 0.00000 0.00000 0.00000 0.00000 1.90923 A17 1.85685 -0.00000 0.00000 -0.00000 -0.00000 1.85685 A18 1.92410 -0.00000 0.00000 -0.00000 -0.00000 1.92410 A19 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A20 1.90117 0.00000 0.00000 0.00000 0.00000 1.90117 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92502 0.00000 0.00000 0.00000 0.00000 1.92503 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A25 1.90702 0.00000 0.00000 0.00000 0.00000 1.90703 A26 1.92866 -0.00000 0.00000 -0.00001 -0.00001 1.92865 A27 1.93804 -0.00000 0.00000 -0.00000 -0.00000 1.93804 A28 1.92623 0.00000 0.00000 0.00001 0.00001 1.92624 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91501 -0.00000 0.00000 -0.00001 -0.00001 1.91501 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A34 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90212 -0.00000 0.00000 -0.00000 -0.00000 1.90212 A37 1.89432 0.00000 0.00000 0.00000 0.00000 1.89432 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 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Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032665 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.632572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012269 7.923397 6.659851 2 9 0 -2.049216 10.793160 2.835971 3 9 0 2.376220 9.526293 -0.064759 4 8 0 1.081080 8.396373 4.428515 5 7 0 1.117345 11.148007 5.105556 6 7 0 2.114993 10.853663 5.983093 7 7 0 2.782619 12.458615 4.517652 8 7 0 -0.511880 7.354860 6.482622 9 7 0 3.779253 4.327717 12.021401 10 6 0 3.082952 11.667789 5.588469 11 6 0 1.541977 12.097713 4.238486 12 6 0 -0.119329 10.396060 5.122461 13 6 0 -0.069127 9.166159 4.162576 14 6 0 -1.364724 8.292993 4.346764 15 6 0 -1.340442 7.064358 3.417607 16 6 0 -1.495679 7.844343 5.780177 17 6 0 -2.217943 7.247550 8.040078 18 6 0 -0.891196 7.016377 7.771020 19 6 0 3.001074 4.782557 11.311627 20 6 0 0.107659 6.452047 8.693895 21 6 0 -0.130866 6.383718 10.077523 22 6 0 0.811002 5.836256 10.937197 23 6 0 2.026425 5.347850 10.427256 24 6 0 2.279284 5.421124 9.047573 25 6 0 1.328757 5.967410 8.194980 26 6 0 0.044992 9.656914 2.719814 27 6 0 1.172049 9.350653 1.951477 28 6 0 1.279505 9.837024 0.654234 29 6 0 0.299656 10.632797 0.073009 30 6 0 -0.829639 10.946749 0.828664 31 6 0 -0.933943 10.457193 2.122749 32 1 0 4.037908 11.697693 6.094439 33 1 0 0.920891 12.481539 3.441626 34 1 0 0.968878 8.012961 5.318119 35 1 0 -2.228586 8.914445 4.098827 36 1 0 -2.764291 7.040275 8.948094 37 1 0 -1.052594 6.779353 10.491120 38 1 0 0.619540 5.790787 12.003741 39 1 0 3.218096 5.047784 8.653218 40 1 0 1.522404 6.018167 7.130119 41 1 0 1.961775 8.745139 2.374816 42 1 0 0.425592 10.993427 -0.941079 43 1 0 -1.628563 11.563037 0.432549 44 1 0 -0.946754 11.053430 4.850823 45 1 0 -0.259277 10.057142 6.149191 46 1 0 -0.443659 6.472955 3.611978 47 1 0 -2.221738 6.439102 3.583820 48 1 0 -1.329576 7.378056 2.371017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876994 0.000000 3 F 8.765014 5.440925 0.000000 4 O 4.685944 4.252004 4.810782 0.000000 5 N 5.465131 3.912039 5.562993 2.833936 0.000000 6 N 5.944180 5.220026 6.197311 3.086092 1.360886 7 N 7.664069 5.380374 5.455471 4.405109 2.199195 8 N 2.570329 5.242459 7.478265 2.800290 4.351856 9 N 9.370160 12.654846 13.231363 9.026960 10.071296 10 C 7.233261 5.889004 6.086416 4.006888 2.089734 11 C 6.635442 4.070083 5.081936 3.734763 1.354277 12 C 4.104477 3.018309 5.821642 2.433371 1.447437 13 C 4.054988 2.885787 4.896915 1.409351 2.494925 14 C 2.863804 3.000310 5.914155 2.449353 3.858438 15 C 3.747680 3.839873 5.656994 2.942783 5.056292 16 C 1.755028 4.203603 7.209982 2.961657 4.265818 17 C 1.729956 6.299409 9.591006 5.024613 5.911779 18 C 2.560534 6.321378 8.852973 4.119054 5.311243 19 C 8.225825 11.552901 12.341622 8.007701 9.087503 20 C 4.004517 7.603462 9.555699 4.787631 5.995638 21 C 4.727956 8.692716 10.909956 6.118078 6.998352 22 C 6.104854 9.918751 11.709370 6.999292 7.894085 23 C 6.798178 10.192638 11.298855 6.795003 7.923934 24 C 6.321639 9.283248 9.994820 5.623478 7.048886 25 C 5.002700 7.963513 9.054619 4.488592 6.035546 26 C 5.279756 2.385425 3.633942 2.362648 3.010825 27 C 6.458666 3.638640 2.355013 2.656058 3.630660 28 C 7.625532 4.093233 1.347697 4.044756 4.643194 29 C 7.854692 3.629996 2.357000 4.958090 5.124509 30 C 6.921509 2.353771 3.618484 4.807722 4.703516 31 C 5.596861 1.365794 4.075407 3.691050 3.685396 32 H 8.016857 6.963395 6.738836 4.734643 3.132049 33 H 6.826667 3.469723 4.811050 4.205734 2.141394 34 H 4.202119 4.795775 5.765949 0.975187 3.145749 35 H 2.855728 2.270803 6.238113 3.366153 4.146994 36 H 2.465249 7.207880 10.669426 6.087074 6.834154 37 H 4.452840 8.700874 11.433680 6.627405 7.266228 38 H 6.804059 10.779332 12.754945 8.024098 8.748290 39 H 7.145636 9.725959 9.837120 5.798965 7.362865 40 H 4.941084 7.348248 8.049983 3.626196 5.529755 41 H 6.616487 4.527152 2.594898 2.261624 3.734137 42 H 8.889214 4.520054 2.593332 6.000575 6.088039 43 H 7.344448 2.558534 4.520390 5.773878 5.435923 44 H 4.163658 2.311448 6.126765 3.369037 2.081908 45 H 3.520313 3.837061 6.770586 2.741430 2.043098 46 H 4.241588 4.673775 5.549143 2.586716 5.150109 47 H 3.505715 4.421184 6.632051 3.931034 5.969837 48 H 4.639284 3.520937 4.927560 3.328893 5.260956 6 7 8 9 10 6 N 0.000000 7 N 2.273568 0.000000 8 N 4.403591 6.384602 0.000000 9 N 9.045380 11.109051 7.632528 0.000000 10 C 1.324944 1.364643 5.685392 9.784892 0.000000 11 C 2.218031 1.321884 5.634637 11.222835 2.093297 12 C 2.437680 3.611264 3.354554 9.980937 3.476933 13 C 3.306407 4.370217 2.976483 9.999084 4.269300 14 C 4.619852 5.880652 2.483813 10.054052 5.719520 15 C 5.734160 6.878063 3.188296 10.379102 6.743192 16 C 4.704693 6.417890 1.304179 8.896316 5.968196 17 C 6.000798 8.035440 2.312539 7.768057 7.324507 18 C 5.192169 7.327978 1.385071 6.863506 6.495615 19 C 8.126300 10.253179 6.502067 1.147266 8.953640 20 C 5.545454 7.789433 2.467514 5.391259 6.760178 21 C 6.464414 8.735269 3.743207 4.826472 7.642097 22 C 7.170629 9.431515 4.888703 3.501671 8.232706 23 C 7.076186 9.276757 5.102080 2.579607 8.029430 24 C 6.239432 8.384498 4.255456 3.505581 7.185550 25 C 5.420893 7.600802 2.871433 4.830634 6.508873 26 C 4.045504 4.310030 4.446154 11.351853 4.637026 27 C 4.404783 4.340348 5.229731 11.551224 4.716819 28 C 5.488929 4.904905 6.583336 12.876867 5.563344 29 C 6.186544 5.408657 7.244764 13.950832 6.264044 30 C 5.936974 5.379849 6.705959 13.796044 6.203548 31 C 4.935124 4.853255 5.367597 12.560573 5.441709 32 H 2.102947 2.154300 6.301702 9.461095 1.081130 33 H 3.245754 2.150439 6.130525 12.176518 3.153669 34 H 3.134542 4.867673 1.995447 8.149430 4.230859 35 H 5.116415 6.152132 3.325939 10.949858 6.165418 36 H 6.865899 8.930590 3.354232 7.721473 8.178706 37 H 6.852439 9.090940 4.085540 5.630188 8.064462 38 H 8.007328 10.255748 5.848862 3.482049 9.042305 39 H 6.484954 8.497821 4.893547 3.489707 7.296261 40 H 5.004883 7.063462 2.518792 5.645850 6.060547 41 H 4.181987 4.365253 4.992586 10.764453 4.486256 42 H 7.128659 6.123733 8.320419 14.956759 7.081760 43 H 6.732456 6.078540 7.453799 14.693393 6.985188 44 H 3.270510 3.999221 4.065871 10.908141 4.142474 45 H 2.509819 4.205012 2.734467 9.144336 3.752212 46 H 5.599955 6.859828 3.003833 9.651603 6.582538 47 H 6.637175 7.883538 3.487877 10.567053 7.713464 48 H 6.082104 6.879699 4.192191 11.337311 6.944365 11 12 13 14 15 11 C 0.000000 12 C 2.537120 0.000000 13 C 3.345957 1.560947 0.000000 14 C 4.789211 2.564295 1.573187 0.000000 15 C 5.858059 3.936736 2.566864 1.540606 0.000000 16 C 5.449342 2.972909 2.529601 1.507683 2.492833 17 C 7.218947 4.778052 4.830476 3.932112 4.708589 18 C 6.649745 4.362671 4.279980 3.685038 4.376795 19 C 10.279582 8.919311 8.930344 8.938270 9.293597 20 C 7.333586 5.325589 5.284932 4.945152 5.505555 21 C 8.339215 6.375865 6.537001 6.165170 6.803001 22 C 9.198528 7.447717 7.599893 7.362279 7.917145 23 C 9.170399 7.630828 7.630009 7.559506 7.963503 24 C 8.261222 6.775680 6.588135 6.604849 6.891963 25 C 7.299310 5.581242 5.333513 5.241368 5.581327 26 C 3.241116 2.519138 1.528210 2.548440 3.021207 27 C 3.593549 3.579899 2.542344 3.645719 3.699905 28 C 4.245759 4.715328 3.818027 4.796954 4.710417 29 C 4.586997 5.072333 4.360228 5.148770 5.158490 30 C 4.310007 4.386855 3.855366 4.439118 4.694306 31 C 3.646619 3.108956 2.564287 3.132982 3.654207 32 H 3.135961 4.463363 5.196970 6.620784 7.586823 33 H 1.080766 2.873411 3.534353 4.856669 5.870269 34 H 4.263714 2.627097 1.934580 2.543157 3.137636 35 H 4.936583 2.773441 2.175015 1.092673 2.162333 36 H 8.142607 5.735205 5.889353 4.969942 5.710886 37 H 8.608844 6.540187 6.834802 6.335743 7.085103 38 H 10.046263 8.313031 8.564536 8.296242 8.898608 39 H 8.485325 7.225559 6.923346 7.076663 7.229002 40 H 6.732222 5.088411 4.609679 4.610576 4.803453 41 H 3.858659 3.821791 2.738230 3.893406 3.849295 42 H 5.412362 6.117215 5.443432 6.201522 6.128181 43 H 4.982304 5.063092 4.699996 5.107238 5.406634 44 H 2.767538 1.091126 2.192192 2.837039 4.256971 45 H 3.325545 1.090241 2.185554 2.753721 4.193713 46 H 5.997764 4.216338 2.774307 2.168135 1.091676 47 H 6.827446 4.737622 3.522149 2.180245 1.093277 48 H 5.831673 4.259517 2.827672 2.177595 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446422 0.000000 18 C 2.239282 1.373351 0.000000 19 C 7.758367 6.634559 5.716259 0.000000 20 C 3.605403 2.543369 1.472371 4.244004 0.000000 21 C 4.739548 3.041920 2.509643 3.727705 1.405699 22 C 5.995669 4.422619 3.783496 2.459044 2.430288 23 C 6.342952 5.227059 4.283933 1.432344 2.811665 24 C 5.549613 4.957412 3.771785 2.460628 2.429783 25 C 4.163122 3.773836 2.491639 3.730149 1.405300 26 C 3.876197 6.263475 5.776121 10.311015 6.779730 27 C 4.903538 7.279159 6.600978 10.574746 7.415864 28 C 6.160172 8.572527 7.957176 11.920213 8.801559 29 C 6.600793 9.015121 8.588132 12.954903 9.583069 30 C 5.880988 8.222893 7.977965 12.750064 9.107290 31 C 4.529825 6.853119 6.613925 11.494404 7.765699 32 H 6.750382 7.919909 7.001550 8.724287 7.051300 33 H 5.728196 7.641511 7.203840 11.204393 8.037565 34 H 2.513160 4.260370 3.235704 7.105453 3.817592 35 H 2.123490 4.279266 4.344684 9.820710 5.712801 36 H 3.505938 1.079792 2.212365 6.627444 2.942571 37 H 4.850104 2.754061 2.735173 4.592674 2.164102 38 H 6.886508 5.087641 4.658360 2.677173 3.413850 39 H 6.188277 5.896222 4.641111 2.680407 3.412980 40 H 3.777047 4.040991 2.689357 4.604151 2.152940 41 H 4.935778 7.197779 6.344059 9.831012 6.973290 42 H 7.667027 10.083703 9.667034 13.976296 10.656357 43 H 6.514865 8.766145 8.664236 13.629482 9.868460 44 H 3.385744 5.125621 4.982814 9.831134 6.087176 45 H 2.561511 3.912241 3.503698 8.068574 4.427964 46 H 2.772821 4.832821 4.218203 8.602804 5.111777 47 H 2.706631 4.529000 4.431280 9.473168 5.615970 48 H 3.444907 5.739729 5.429828 10.267700 6.549956 21 22 23 24 25 21 C 0.000000 22 C 1.387758 0.000000 23 C 2.418521 1.405644 0.000000 24 C 2.792169 2.428758 1.404575 0.000000 25 C 2.418218 2.793748 2.419432 1.388829 0.000000 26 C 8.054850 9.094482 9.049794 7.935649 6.725915 27 C 8.748309 9.655285 9.412291 8.186682 7.102973 28 C 10.134735 11.043776 10.780656 9.536660 8.475800 29 C 10.877974 11.886920 11.752567 10.565192 9.422914 30 C 10.336872 11.445143 11.473349 10.380193 9.149596 31 C 8.973101 10.104078 10.189897 9.145491 7.883524 32 H 7.841043 8.259641 7.946060 7.156052 6.677418 33 H 9.073298 10.017757 10.045434 9.117091 8.074318 34 H 5.149349 6.028019 5.858711 4.726903 3.548256 35 H 6.822742 8.091827 8.418714 7.550780 6.173992 36 H 2.939660 4.264846 5.291803 5.298036 4.297820 37 H 1.084975 2.135745 3.396121 3.876857 3.406221 38 H 2.150580 1.084546 2.158894 3.410326 3.878253 39 H 3.876715 3.410624 2.158085 1.084559 2.150650 40 H 3.399135 3.877245 3.402128 2.146149 1.083515 41 H 8.323890 9.115934 8.739997 7.461607 6.480031 42 H 11.956950 12.955247 12.793524 11.587059 10.466334 43 H 11.049613 12.210452 12.324027 11.278874 10.015593 44 H 7.056222 8.206861 8.514108 7.729354 6.498380 45 H 5.379806 6.471968 6.760451 6.028065 4.840765 46 H 6.473722 7.459115 7.335884 6.169803 4.939731 47 H 6.822242 7.977035 8.128366 7.151788 5.838776 48 H 7.862305 8.963184 8.960328 7.837720 6.555547 26 27 28 29 30 26 C 0.000000 27 C 1.397997 0.000000 28 C 2.413107 1.389584 0.000000 29 C 2.832451 2.435899 1.389670 0.000000 30 C 2.450531 2.795529 2.389645 1.394592 0.000000 31 C 1.398301 2.385155 2.727728 2.398758 1.387516 32 H 5.612153 5.557507 6.377046 7.167019 7.210084 33 H 3.044129 3.476503 3.858966 3.892475 3.499644 34 H 3.210505 3.628358 5.017522 5.901066 5.656588 35 H 2.760814 4.045455 5.002307 5.054894 4.096496 36 H 7.316443 8.353758 9.641691 10.052916 9.215670 37 H 8.359321 9.191634 10.561836 11.189935 10.525206 38 H 10.073150 10.678293 12.067266 12.879820 12.392192 39 H 8.155854 8.222793 9.522537 10.645640 10.602150 40 H 5.905423 6.168189 7.521952 8.520137 8.338547 41 H 2.150445 1.081449 2.148979 3.409429 3.876811 42 H 3.915771 3.409221 2.147431 1.083646 2.170201 43 H 3.415504 3.878815 3.388971 2.170862 1.083973 44 H 2.734048 3.974291 4.903798 4.955601 4.025278 45 H 3.466034 4.490950 5.710592 6.128930 5.424456 46 H 3.342504 3.694445 4.799428 5.511906 5.283053 47 H 4.029750 4.760196 5.690962 6.022483 5.463306 48 H 2.684080 3.213297 3.975068 4.304483 3.919739 31 32 33 34 35 31 C 0.000000 32 H 6.483245 0.000000 33 H 3.045952 4.167449 0.000000 34 H 4.450324 4.857866 4.846826 0.000000 35 H 2.821534 7.141281 4.803674 3.538803 0.000000 36 H 7.849257 8.723806 8.573746 5.297111 5.226364 37 H 9.141675 8.332712 9.279275 5.689295 6.841271 38 H 11.037330 9.027548 10.870455 7.053909 8.964192 39 H 9.441830 7.172219 9.364751 4.997413 8.084547 40 H 7.128278 6.297413 7.466056 2.751170 5.625575 41 H 3.373403 5.183001 4.022712 3.191389 4.534314 42 H 3.394544 7.939984 4.654880 6.953841 6.063620 43 H 2.135922 8.011493 4.049433 6.574081 4.562528 44 H 2.792499 5.177694 2.741064 3.623875 2.604583 45 H 4.102128 4.600023 3.821180 2.525415 3.063973 46 H 4.281627 7.317441 6.163936 2.697740 3.063309 47 H 4.465221 8.552143 6.812297 3.957886 2.528360 48 H 3.114361 7.831540 5.679467 3.790964 2.480733 36 37 38 39 40 36 H 0.000000 37 H 2.319249 0.000000 38 H 4.727421 2.461974 0.000000 39 H 6.312363 4.961352 4.304713 0.000000 40 H 4.767126 4.301901 4.961759 2.477265 0.000000 41 H 8.273466 8.878352 10.161003 7.393721 5.499303 42 H 11.117487 12.273494 13.952543 11.627523 9.544656 43 H 9.708746 11.153036 13.124988 11.555000 9.248331 44 H 6.016352 7.077562 9.017368 8.238445 6.053579 45 H 4.817721 5.497781 7.297250 6.592112 4.522159 46 H 5.846479 6.912835 8.486309 6.391687 4.055806 47 H 5.425054 7.013805 8.910008 7.564810 5.174169 48 H 6.740211 8.146855 9.955293 8.097996 5.712455 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960189 2.535914 0.000000 44 H 4.462999 5.952568 4.499523 0.000000 45 H 4.571688 7.184540 6.068168 1.775099 0.000000 46 H 3.532634 6.474612 6.117327 4.771645 4.395207 47 H 4.927603 6.944419 6.044591 4.952061 4.850010 48 H 3.563975 5.207831 4.621808 4.450210 4.753697 46 47 48 46 H 0.000000 47 H 1.778623 0.000000 48 H 1.773144 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320767 0.0727489 0.0650919 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8263854987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7677391993 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000547 0.000233 -0.000355 Rot= 1.000000 -0.000001 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120224 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001829 0.000006508 -0.000021761 2 9 0.000001905 0.000001371 -0.000003277 3 9 0.000005312 -0.000000671 -0.000003348 4 8 0.000000132 0.000005042 0.000002100 5 7 0.000001812 0.000004757 -0.000008076 6 7 0.000002393 -0.000002766 -0.000008735 7 7 0.000004728 0.000002987 0.000000411 8 7 -0.000006809 0.000000519 0.000001119 9 7 0.027137329 -0.015857557 0.024748761 10 6 -0.000002175 0.000000808 -0.000001016 11 6 -0.000006817 0.000003846 0.000008765 12 6 -0.000005610 -0.000000531 0.000001335 13 6 0.000000768 -0.000012092 0.000004693 14 6 -0.000004945 -0.000000579 -0.000004098 15 6 -0.000000278 0.000003851 -0.000002763 16 6 -0.000022047 0.000008618 -0.000000457 17 6 0.000026258 -0.000000920 -0.000002859 18 6 -0.000037323 0.000006355 -0.000007255 19 6 -0.026547721 0.015515393 -0.024211579 20 6 0.000076304 -0.000039133 0.000069999 21 6 -0.000061852 0.000038949 -0.000128024 22 6 0.000403404 -0.000164386 -0.000155680 23 6 -0.000764113 0.000446621 -0.000701317 24 6 -0.000074462 -0.000029544 0.000460035 25 6 -0.000118074 0.000066650 -0.000039976 26 6 0.000012764 0.000001205 0.000003029 27 6 -0.000001359 0.000000007 -0.000001250 28 6 -0.000004678 0.000001743 0.000003332 29 6 0.000001462 -0.000000236 -0.000000364 30 6 -0.000000653 -0.000000311 -0.000000051 31 6 -0.000001452 -0.000000306 0.000000896 32 1 -0.000000387 0.000000652 0.000000537 33 1 -0.000000585 0.000000003 0.000000538 34 1 -0.000007235 -0.000009575 0.000007786 35 1 0.000004120 0.000002993 -0.000002237 36 1 0.000002740 0.000000919 -0.000002354 37 1 -0.000010659 0.000004262 -0.000010683 38 1 -0.000008425 0.000000503 0.000017764 39 1 0.000015242 -0.000004151 -0.000010526 40 1 -0.000011396 0.000004390 -0.000005404 41 1 -0.000000019 0.000000383 0.000001327 42 1 0.000000405 0.000000037 -0.000000251 43 1 0.000000093 -0.000000134 -0.000000305 44 1 -0.000007088 -0.000008552 0.000001317 45 1 0.000008698 0.000003069 0.000001500 46 1 0.000002914 0.000002262 -0.000002740 47 1 0.000003262 -0.000001978 0.000004155 48 1 -0.000004057 -0.000001279 -0.000003012 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137329 RMS 0.004665085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040005047 RMS 0.002481839 Search for a local minimum. Step number 278 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312005 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 -0.00002 0.00000 -0.00002 -0.00002 3.31650 R2 3.26914 0.00002 0.00000 0.00003 0.00003 3.26917 R3 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58097 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55921 -0.00000 0.00000 -0.00000 -0.00000 2.55921 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73527 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46455 R14 2.61740 0.00000 0.00000 0.00000 0.00000 2.61741 R15 2.16802 0.04001 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94976 -0.00000 0.00000 -0.00000 -0.00000 2.94976 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06026 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97289 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59526 -0.00001 0.00000 -0.00002 -0.00002 2.59524 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78238 0.00005 0.00000 0.00007 0.00007 2.78244 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65639 -0.00012 0.00000 -0.00014 -0.00014 2.65624 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62248 0.00012 0.00000 0.00015 0.00015 2.62263 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05031 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65426 -0.00034 0.00000 -0.00043 -0.00043 2.65383 R40 2.62451 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.64183 -0.00000 0.00000 -0.00000 -0.00000 2.64183 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62609 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86814 -0.00001 0.00000 -0.00001 -0.00001 1.86814 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91204 A4 2.10186 0.00000 0.00000 0.00001 0.00001 2.10186 A5 2.26488 -0.00000 0.00000 -0.00000 -0.00000 2.26487 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96725 0.00001 0.00000 0.00002 0.00002 1.96727 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14790 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A16 1.90923 -0.00000 0.00000 -0.00000 -0.00000 1.90923 A17 1.85685 0.00000 0.00000 0.00000 0.00000 1.85685 A18 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A19 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A20 1.90117 0.00000 0.00000 0.00000 0.00000 1.90117 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A25 1.90703 -0.00000 0.00000 -0.00000 -0.00000 1.90703 A26 1.92865 0.00000 0.00000 0.00000 0.00000 1.92866 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92624 -0.00001 0.00000 -0.00001 -0.00001 1.92623 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91501 0.00000 0.00000 0.00001 0.00001 1.91501 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90212 0.00000 0.00000 0.00000 0.00000 1.90212 A37 1.89432 -0.00000 0.00000 -0.00000 -0.00000 1.89432 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16306 -0.00001 0.00000 -0.00001 -0.00001 2.16306 A42 1.93161 0.00001 0.00000 0.00002 0.00002 1.93162 A43 2.11016 -0.00001 0.00000 -0.00001 -0.00001 2.11015 A44 2.24112 -0.00001 0.00000 -0.00001 -0.00001 2.24111 A45 1.98851 -0.00002 0.00000 -0.00002 -0.00002 1.98849 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21067 0.00001 0.00000 0.00001 0.00001 2.21069 A48 2.11820 0.00003 0.00000 0.00004 0.00004 2.11824 A49 2.09339 0.00004 0.00000 0.00005 0.00005 2.09344 A50 2.07160 -0.00007 0.00000 -0.00009 -0.00009 2.07151 A51 2.11035 -0.00002 0.00000 -0.00003 -0.00003 2.11032 A52 2.09630 -0.00000 0.00000 -0.00000 -0.00000 2.09630 A53 2.07634 0.00003 0.00000 0.00003 0.00003 2.07638 A54 2.09346 0.00007 0.00000 0.00009 0.00009 2.09355 A55 2.10123 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09969 0.00001 0.00000 0.00001 0.00001 2.09970 A59 2.08735 -0.00002 0.00000 -0.00002 -0.00002 2.08733 A60 2.09477 0.00007 0.00000 0.00009 0.00009 2.09486 A61 2.08868 -0.00003 0.00000 -0.00004 -0.00004 2.08864 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10878 -0.00002 0.00000 -0.00003 -0.00003 2.10875 A64 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A65 2.09374 0.00002 0.00000 0.00003 0.00003 2.09377 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09294 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 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3.06135 D10 -0.01337 0.00000 0.00000 0.00000 0.00000 -0.01337 D11 3.12864 0.00000 0.00000 0.00000 0.00000 3.12864 D12 -3.05257 -0.00000 0.00000 -0.00000 -0.00000 -3.05257 D13 0.08944 -0.00000 0.00000 -0.00000 -0.00000 0.08944 D14 -1.58679 0.00001 0.00000 0.00001 0.00001 -1.58678 D15 2.55771 0.00001 0.00000 0.00001 0.00001 2.55772 D16 0.50667 0.00001 0.00000 0.00001 0.00001 0.50668 D17 1.44287 0.00001 0.00000 0.00001 0.00001 1.44287 D18 -0.69582 0.00001 0.00000 0.00001 0.00001 -0.69581 D19 -2.74686 0.00001 0.00000 0.00001 0.00001 -2.74685 D20 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00555 D21 3.12869 0.00000 0.00000 0.00000 0.00000 3.12869 D22 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D23 -3.13620 0.00000 0.00000 0.00000 0.00000 -3.13620 D24 0.00917 -0.00000 0.00000 -0.00000 -0.00000 0.00917 D25 -3.13286 -0.00000 0.00000 -0.00000 -0.00000 -3.13286 D26 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D27 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D28 0.01295 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-0.00000 -0.00000 -3.11253 D47 -1.04644 -0.00000 0.00000 -0.00000 -0.00000 -1.04644 D48 -0.03467 0.00000 0.00000 0.00000 0.00000 -0.03467 D49 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 D51 -1.06392 0.00000 0.00000 0.00000 0.00000 -1.06392 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13103 D53 1.04662 0.00000 0.00000 0.00000 0.00000 1.04662 D54 0.99791 -0.00000 0.00000 -0.00001 -0.00001 0.99791 D55 3.09684 -0.00001 0.00000 -0.00001 -0.00001 3.09684 D56 -1.08945 -0.00001 0.00000 -0.00001 -0.00001 -1.08946 D57 -1.13622 0.00000 0.00000 0.00000 0.00000 -1.13622 D58 0.96271 -0.00000 0.00000 -0.00000 -0.00000 0.96271 D59 3.05960 -0.00000 0.00000 -0.00000 -0.00000 3.05960 D60 3.07458 -0.00000 0.00000 -0.00000 -0.00000 3.07457 D61 -1.10968 -0.00000 0.00000 -0.00000 -0.00000 -1.10968 D62 0.98721 -0.00000 0.00000 -0.00000 -0.00000 0.98721 D63 2.35501 0.00000 0.00000 0.00000 0.00000 2.35501 D64 -0.79600 0.00000 0.00000 0.00000 0.00000 -0.79599 D65 -1.78703 0.00000 0.00000 0.00000 0.00000 -1.78703 D66 1.34514 0.00000 0.00000 0.00000 0.00000 1.34515 D67 0.29373 0.00000 0.00000 0.00000 0.00000 0.29373 D68 -2.85728 0.00000 0.00000 0.00000 0.00000 -2.85727 D69 -0.01298 -0.00000 0.00000 -0.00000 -0.00000 -0.01298 D70 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D71 3.10199 0.00000 0.00000 0.00000 0.00000 3.10199 D72 -0.02829 0.00000 0.00000 0.00000 0.00000 -0.02829 D73 2.87918 0.00001 0.00000 0.00001 0.00001 2.87919 D74 -0.26298 0.00001 0.00000 0.00001 0.00001 -0.26297 D75 -0.27428 0.00001 0.00000 0.00001 0.00001 -0.27427 D76 2.86675 0.00001 0.00000 0.00001 0.00001 2.86676 D77 3.12890 0.00000 0.00000 0.00000 0.00000 3.12891 D78 -0.03388 0.00000 0.00000 0.00000 0.00000 -0.03388 D79 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D80 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D81 -3.13210 -0.00000 0.00000 -0.00000 -0.00000 -3.13210 D82 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D83 0.00894 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-0.00000 -3.10847 D102 0.02076 -0.00000 0.00000 -0.00000 -0.00000 0.02076 D103 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02592 0.00000 0.00000 0.00000 0.00000 -0.02592 D106 3.10592 0.00000 0.00000 0.00000 0.00000 3.10592 D107 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D108 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D109 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D110 0.00232 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D111 0.01289 -0.00000 0.00000 -0.00000 -0.00000 0.01289 D112 -3.12683 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D116 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13355 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D122 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032643 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.381285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012817 7.923849 6.659241 2 9 0 -2.049282 10.793554 2.835383 3 9 0 2.376327 9.526346 -0.064938 4 8 0 1.080707 8.396538 4.428221 5 7 0 1.117104 11.148187 5.105244 6 7 0 2.114676 10.853786 5.982844 7 7 0 2.782495 12.458703 4.517453 8 7 0 -0.512456 7.355159 6.482193 9 7 0 3.796527 4.317074 12.038008 10 6 0 3.082709 11.667858 5.588286 11 6 0 1.541849 12.097870 4.238204 12 6 0 -0.119620 10.396311 5.122059 13 6 0 -0.069422 9.166405 4.162183 14 6 0 -1.365091 8.293329 4.346268 15 6 0 -1.340818 7.064691 3.417115 16 6 0 -1.496182 7.844699 5.779674 17 6 0 -2.218607 7.247954 8.039528 18 6 0 -0.891862 7.016698 7.770573 19 6 0 3.000467 4.782438 11.311816 20 6 0 0.106925 6.452302 8.693536 21 6 0 -0.131630 6.383960 10.077080 22 6 0 0.810268 5.836400 10.936788 23 6 0 2.025514 5.348008 10.427025 24 6 0 2.278416 5.421264 9.047581 25 6 0 1.327987 5.967612 8.194793 26 6 0 0.044854 9.657150 2.719428 27 6 0 1.171957 9.350804 1.951193 28 6 0 1.279566 9.837161 0.653957 29 6 0 0.299829 10.633002 0.072639 30 6 0 -0.829511 10.947040 0.828191 31 6 0 -0.933968 10.457498 2.122270 32 1 0 4.037633 11.697705 6.094322 33 1 0 0.920837 12.481732 3.441305 34 1 0 0.968394 8.013132 5.317822 35 1 0 -2.228892 8.914837 4.098259 36 1 0 -2.765025 7.040716 8.947507 37 1 0 -1.053356 6.779631 10.490658 38 1 0 0.618753 5.790927 12.003335 39 1 0 3.217257 5.047866 8.653312 40 1 0 1.521754 6.018338 7.129950 41 1 0 1.961600 8.745234 2.374607 42 1 0 0.425882 10.993618 -0.941440 43 1 0 -1.628354 11.563384 0.432001 44 1 0 -0.946983 11.053732 4.850357 45 1 0 -0.259667 10.057403 6.148779 46 1 0 -0.444088 6.473231 3.611557 47 1 0 -2.222167 6.439494 3.583266 48 1 0 -1.329853 7.378383 2.370523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877037 0.000000 3 F 8.765013 5.440928 0.000000 4 O 4.685917 4.252017 4.810777 0.000000 5 N 5.465117 3.912036 5.562984 2.833947 0.000000 6 N 5.944176 5.220027 6.197276 3.086100 1.360884 7 N 7.664058 5.380348 5.455456 4.405137 2.199199 8 N 2.570323 5.242482 7.478238 2.800257 4.351840 9 N 9.397187 12.680953 13.252727 9.051329 10.094881 10 C 7.233255 5.888991 6.086378 4.006906 2.089735 11 C 6.635424 4.070057 5.081941 3.734785 1.354276 12 C 4.104459 3.018325 5.821644 2.433370 1.447441 13 C 4.054974 2.885803 4.896917 1.409350 2.494928 14 C 2.863801 3.000336 5.914159 2.449346 3.858439 15 C 3.747680 3.839890 5.656996 2.942777 5.056293 16 C 1.755017 4.203631 7.209976 2.961639 4.265812 17 C 1.729971 6.299450 9.590978 5.024565 5.911752 18 C 2.560553 6.321421 8.852945 4.119017 5.311226 19 C 8.226451 11.553501 12.341991 8.008187 9.087978 20 C 4.004572 7.603529 9.555668 4.787611 5.995635 21 C 4.728015 8.692760 10.909857 6.117993 6.998310 22 C 6.104985 9.918829 11.709237 6.999206 7.894057 23 C 6.798231 10.192692 11.298800 6.794987 7.923929 24 C 6.321729 9.283420 9.994964 5.623633 7.048994 25 C 5.002736 7.963601 9.054654 4.488640 6.035573 26 C 5.279754 2.385428 3.633947 2.362648 3.010818 27 C 6.458657 3.638640 2.355017 2.656054 3.630651 28 C 7.625533 4.093231 1.347701 4.044751 4.643182 29 C 7.854709 3.629994 2.357002 4.958088 5.124496 30 C 6.921535 2.353767 3.618487 4.807724 4.703504 31 C 5.596882 1.365792 4.075411 3.691055 3.685388 32 H 8.016855 6.963382 6.738785 4.734660 3.132049 33 H 6.826642 3.469682 4.811081 4.205755 2.141392 34 H 4.202072 4.795792 5.765952 0.975195 3.145771 35 H 2.855734 2.270836 6.238125 3.366149 4.146994 36 H 2.465256 7.207922 10.669396 6.087023 6.834122 37 H 4.452918 8.700959 11.433625 6.627349 7.266214 38 H 6.804190 10.779426 12.754828 8.024024 8.748271 39 H 7.145727 9.726133 9.837268 5.799124 7.362971 40 H 4.941141 7.348353 8.050021 3.626251 5.529785 41 H 6.616463 4.527152 2.594901 2.261613 3.734130 42 H 8.889234 4.520051 2.593333 6.000573 6.088026 43 H 7.344486 2.558528 4.520392 5.773882 5.435911 44 H 4.163640 2.311465 6.126779 3.369037 2.081909 45 H 3.520292 3.837086 6.770581 2.741422 2.043104 46 H 4.241584 4.673787 5.549131 2.586706 5.150110 47 H 3.505717 4.421206 6.632058 3.931023 5.969835 48 H 4.639289 3.520948 4.927573 3.328898 5.260962 6 7 8 9 10 6 N 0.000000 7 N 2.273568 0.000000 8 N 4.403585 6.384596 0.000000 9 N 9.067647 11.129830 7.659267 0.000000 10 C 1.324944 1.364642 5.685389 9.805226 0.000000 11 C 2.218027 1.321886 5.634621 11.245501 2.093294 12 C 2.437686 3.611271 3.354533 10.006182 3.476940 13 C 3.306410 4.370226 2.976464 10.024479 4.269305 14 C 4.619859 5.880656 2.483813 10.080464 5.719526 15 C 5.734165 6.878068 3.188300 10.404878 6.743198 16 C 4.704697 6.417889 1.304186 8.923208 5.968200 17 C 6.000776 8.035417 2.312517 7.794852 7.324485 18 C 5.192156 7.327967 1.385073 6.890570 6.495604 19 C 8.126735 10.253580 6.502674 1.173725 8.954024 20 C 5.545447 7.789429 2.467553 5.418289 6.760170 21 C 6.464364 8.735220 3.743190 4.852594 7.642043 22 C 7.170579 9.431460 4.888726 3.526865 8.232640 23 C 7.076178 9.276748 5.102122 2.606640 8.029419 24 C 6.239529 8.384611 4.255600 3.530799 7.185649 25 C 5.420913 7.600835 2.871501 4.856775 6.508896 26 C 4.045489 4.310019 4.446139 11.376615 4.637009 27 C 4.404757 4.340340 5.229705 11.574569 4.716795 28 C 5.488896 4.904883 6.583314 12.899731 5.563307 29 C 6.186513 5.408622 7.244753 13.974544 6.264002 30 C 5.936951 5.379811 6.705958 13.820878 6.203511 31 C 4.935110 4.853228 5.367598 12.585875 5.441685 32 H 2.102948 2.154299 6.301702 9.479412 1.081130 33 H 3.245749 2.150441 6.130504 12.199776 3.153667 34 H 3.134571 4.867716 1.995395 8.174354 4.230899 35 H 5.116422 6.152131 3.325942 10.976552 6.165421 36 H 6.865873 8.930562 3.354208 7.747476 8.178679 37 H 6.852413 9.090918 4.085535 5.655072 8.064431 38 H 8.007286 10.255703 5.848885 3.503097 9.042248 39 H 6.485043 8.497932 4.893681 3.510808 7.296354 40 H 5.004894 7.063491 2.518867 5.670795 6.060559 41 H 4.181961 4.365261 4.992547 10.786884 4.486240 42 H 7.128625 6.123692 8.320408 14.980105 7.081713 43 H 6.732434 6.078495 7.453806 14.718619 6.985150 44 H 3.270515 3.999222 4.065851 10.933699 4.142476 45 H 2.509834 4.205023 2.734444 9.169902 3.752226 46 H 5.599959 6.859836 3.003835 9.676616 6.582545 47 H 6.637180 7.883541 3.487884 10.593016 7.713469 48 H 6.082111 6.879707 4.192196 11.362730 6.944372 11 12 13 14 15 11 C 0.000000 12 C 2.537120 0.000000 13 C 3.345962 1.560946 0.000000 14 C 4.789208 2.564290 1.573184 0.000000 15 C 5.858058 3.936732 2.566861 1.540606 0.000000 16 C 5.449332 2.972895 2.529590 1.507682 2.492837 17 C 7.218918 4.778025 4.830451 3.932108 4.708588 18 C 6.649728 4.362656 4.279968 3.685051 4.376810 19 C 10.280033 8.919843 8.930880 8.938865 9.294177 20 C 7.333582 5.325597 5.284942 4.945195 5.505596 21 C 8.339171 6.375840 6.536963 6.165170 6.802989 22 C 9.198492 7.447722 7.599873 7.362313 7.917156 23 C 9.170391 7.630835 7.630017 7.559546 7.963544 24 C 8.261338 6.775795 6.588288 6.605017 6.892159 25 C 7.299342 5.581276 5.333570 5.241448 5.581425 26 C 3.241109 2.519136 1.528211 2.548443 3.021208 27 C 3.593551 3.579896 2.542342 3.645717 3.699903 28 C 4.245754 4.715328 3.818027 4.796957 4.710419 29 C 4.586980 5.072337 4.360232 5.148779 5.158496 30 C 4.309982 4.386861 3.855373 4.439132 4.694316 31 C 3.646597 3.108962 2.564295 3.132996 3.654216 32 H 3.135959 4.463370 5.196974 6.620792 7.586830 33 H 1.080766 2.873407 3.534356 4.856660 5.870265 34 H 4.263744 2.627098 1.934581 2.543144 3.137624 35 H 4.936575 2.773439 2.175014 1.092672 2.162330 36 H 8.142573 5.735175 5.889326 4.969935 5.710882 37 H 8.608829 6.540191 6.834795 6.335771 7.085118 38 H 10.046237 8.313045 8.564526 8.296284 8.898627 39 H 8.485442 7.225674 6.923501 7.076833 7.229204 40 H 6.732258 5.088456 4.609751 4.610677 4.803573 41 H 3.858672 3.821783 2.738223 3.893397 3.849288 42 H 5.412344 6.117219 5.443436 6.201532 6.128189 43 H 4.982274 5.063101 4.700004 5.107255 5.406647 44 H 2.767533 1.091125 2.192191 2.837031 4.256963 45 H 3.325547 1.090241 2.185551 2.753718 4.193709 46 H 5.997766 4.216332 2.774301 2.168134 1.091676 47 H 6.827443 4.737615 3.522144 2.180242 1.093276 48 H 5.831678 4.259520 2.827676 2.177599 1.092647 16 17 18 19 20 16 C 0.000000 17 C 2.446415 0.000000 18 C 2.239301 1.373342 0.000000 19 C 7.758987 6.635161 5.716864 0.000000 20 C 3.605456 2.543400 1.472406 4.244575 0.000000 21 C 4.739564 3.041969 2.509638 3.728200 1.405623 22 C 5.995733 4.422746 3.783552 2.459360 2.430269 23 C 6.343003 5.227093 4.283964 1.432918 2.811661 24 C 5.549762 4.957437 3.771847 2.460937 2.429766 25 C 4.163195 3.773819 2.491641 3.730637 1.405226 26 C 3.876193 6.263461 5.776113 10.311526 6.779739 27 C 4.903528 7.279130 6.600954 10.575192 7.415848 28 C 6.160167 8.572507 7.957157 11.920641 8.801545 29 C 6.600798 9.015120 8.588130 12.955371 9.583075 30 C 5.880999 8.222908 7.977979 12.750585 9.107318 31 C 4.529835 6.853132 6.613941 11.494948 7.765732 32 H 6.750390 7.919889 7.001540 8.724613 7.051286 33 H 5.728178 7.641479 7.203821 11.204862 8.037563 34 H 2.513128 4.260300 3.235648 7.105959 3.817560 35 H 2.123491 4.279276 4.344706 9.821319 5.712853 36 H 3.505926 1.079790 2.212349 6.628021 2.942589 37 H 4.850138 2.754119 2.735168 4.593099 2.164035 38 H 6.886573 5.087760 4.658406 2.677276 3.413818 39 H 6.188423 5.896247 4.641162 2.680502 3.412949 40 H 3.777139 4.040988 2.689361 4.604567 2.152874 41 H 4.935758 7.197730 6.344016 9.831414 6.973251 42 H 7.667033 10.083705 9.667032 13.976749 10.656362 43 H 6.514882 8.766174 8.664261 13.630025 9.868501 44 H 3.385726 5.125601 4.982805 9.831680 6.087192 45 H 2.561496 3.912209 3.503680 8.069118 4.427972 46 H 2.772825 4.832809 4.218208 8.603356 5.111806 47 H 2.706633 4.529006 4.431299 9.473764 5.616020 48 H 3.444913 5.739732 5.429843 10.268267 6.549996 21 22 23 24 25 21 C 0.000000 22 C 1.387837 0.000000 23 C 2.418456 1.405421 0.000000 24 C 2.791949 2.428354 1.404348 0.000000 25 C 2.418023 2.793526 2.419363 1.388906 0.000000 26 C 8.054810 9.094449 9.049794 7.935808 6.725975 27 C 8.748231 9.655195 9.412262 8.186835 7.103019 28 C 10.134660 11.043684 10.780622 9.536812 8.475846 29 C 10.877930 11.886870 11.752552 10.565350 9.422970 30 C 10.336861 11.445141 11.473359 10.380356 9.149663 31 C 8.973097 10.104091 10.189917 9.145655 7.883594 32 H 7.840982 8.259556 7.946043 7.156137 6.677434 33 H 9.073259 10.017732 10.045429 9.117213 8.074354 34 H 5.149251 6.027930 5.858698 4.727054 3.548298 35 H 6.822767 8.091894 8.418760 7.550939 6.174068 36 H 2.939733 4.265013 5.291833 5.298013 4.297776 37 H 1.084980 2.135840 3.396033 3.876641 3.406049 38 H 2.150632 1.084559 2.158681 3.409929 3.878043 39 H 3.876507 3.410226 2.157868 1.084571 2.150701 40 H 3.398961 3.877026 3.402032 2.146240 1.083517 41 H 8.323781 9.115801 8.739947 7.461752 6.480063 42 H 11.956904 12.955190 12.793504 11.587215 10.466388 43 H 11.049623 12.210479 12.324049 11.279039 10.015666 44 H 7.056218 8.206896 8.514122 7.729463 6.498412 45 H 5.379789 6.471991 6.760462 6.028160 4.840786 46 H 6.473685 7.459087 7.335917 6.170011 4.939834 47 H 6.822246 7.977071 8.128417 7.151977 5.838873 48 H 7.862292 8.963188 8.960365 7.837922 6.555647 26 27 28 29 30 26 C 0.000000 27 C 1.397997 0.000000 28 C 2.413108 1.389584 0.000000 29 C 2.832454 2.435899 1.389669 0.000000 30 C 2.450533 2.795528 2.389644 1.394592 0.000000 31 C 1.398302 2.385154 2.727728 2.398759 1.387517 32 H 5.612134 5.557477 6.377000 7.166968 7.210043 33 H 3.044128 3.476522 3.858983 3.892475 3.499623 34 H 3.210510 3.628361 5.017525 5.901072 5.656595 35 H 2.760820 4.045459 5.002318 5.054912 4.096519 36 H 7.316427 8.353727 9.641670 10.052916 9.215686 37 H 8.359318 9.191595 10.561805 11.189938 10.525240 38 H 10.073131 10.678217 12.067190 12.879787 12.392208 39 H 8.156017 8.222952 9.522693 10.645801 10.602316 40 H 5.905496 6.168243 7.522005 8.520203 8.338628 41 H 2.150444 1.081449 2.148979 3.409429 3.876810 42 H 3.915774 3.409221 2.147431 1.083646 2.170202 43 H 3.415506 3.878814 3.388970 2.170862 1.083973 44 H 2.734052 3.974295 4.903809 4.955617 4.025295 45 H 3.466032 4.490942 5.710588 6.128933 5.424466 46 H 3.342498 3.694433 4.799417 5.511900 5.283052 47 H 4.029753 4.760197 5.690969 6.022497 5.463324 48 H 2.684089 3.213306 3.975080 4.304495 3.919751 31 32 33 34 35 31 C 0.000000 32 H 6.483219 0.000000 33 H 3.045928 4.167447 0.000000 34 H 4.450333 4.857907 4.846852 0.000000 35 H 2.821554 7.141285 4.803658 3.538791 0.000000 36 H 7.849269 8.723781 8.573710 5.297039 5.226373 37 H 9.141711 8.332671 9.279267 5.689220 6.841327 38 H 11.037358 9.027469 10.870441 7.053830 8.964269 39 H 9.441997 7.172294 9.364878 4.997567 8.084708 40 H 7.128364 6.297410 7.466101 2.751221 5.625673 41 H 3.373402 5.182979 4.022741 3.191387 4.534311 42 H 3.394545 7.939926 4.654881 6.953846 6.063640 43 H 2.135923 8.011450 4.049401 6.574089 4.562554 44 H 2.792512 5.177697 2.741052 3.623872 2.604576 45 H 4.102138 4.600037 3.821175 2.525404 3.063974 46 H 4.281628 7.317449 6.163935 2.697729 3.063306 47 H 4.465235 8.552150 6.812288 3.957865 2.528356 48 H 3.114371 7.831546 5.679468 3.790965 2.480733 36 37 38 39 40 36 H 0.000000 37 H 2.319330 0.000000 38 H 4.727580 2.462047 0.000000 39 H 6.312345 4.961148 4.304302 0.000000 40 H 4.767100 4.301757 4.961553 2.477333 0.000000 41 H 8.273414 8.878280 10.160884 7.393872 5.499338 42 H 11.117490 12.273496 13.952505 11.627683 9.544720 43 H 9.708779 11.153094 13.125034 11.555167 9.248419 44 H 6.016329 7.077588 9.017413 8.238555 6.053627 45 H 4.817685 5.497786 7.297278 6.592203 4.522190 46 H 5.846465 6.912823 8.486290 6.391902 4.055929 47 H 5.425057 7.013834 8.910051 7.565006 5.174290 48 H 6.740212 8.146874 9.955307 8.098207 5.712576 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.462999 5.952586 4.499542 0.000000 45 H 4.571672 7.184544 6.068182 1.775099 0.000000 46 H 3.532617 6.474606 6.117330 4.771637 4.395201 47 H 4.927596 6.944435 6.044613 4.952051 4.850002 48 H 3.563982 5.207843 4.621819 4.450209 4.753700 46 47 48 46 H 0.000000 47 H 1.778624 0.000000 48 H 1.773145 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319351 0.0726965 0.0650410 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9543514757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.8957193547 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000521 -0.000241 0.000368 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157223 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000236 -0.000008986 0.000010761 2 9 -0.000000875 -0.000000562 0.000001832 3 9 -0.000002204 0.000001028 0.000002406 4 8 -0.000004548 -0.000004491 0.000015152 5 7 -0.000004755 0.000001899 -0.000008742 6 7 0.000003753 -0.000007255 -0.000004093 7 7 -0.000003554 -0.000001189 0.000000083 8 7 0.000001215 -0.000010359 -0.000004254 9 7 -0.015867535 0.009274140 -0.014472166 10 6 0.000000389 0.000000099 0.000001365 11 6 -0.000003459 0.000009783 0.000004405 12 6 0.000000645 0.000003777 -0.000000566 13 6 0.000005414 -0.000003011 0.000002398 14 6 -0.000005899 0.000003378 -0.000007034 15 6 -0.000001929 -0.000001829 -0.000000033 16 6 0.000009457 -0.000000459 0.000001083 17 6 -0.000012387 0.000010980 0.000004648 18 6 0.000021225 -0.000008205 0.000002608 19 6 0.015522223 -0.009072670 0.014159096 20 6 -0.000044204 0.000025307 -0.000040563 21 6 0.000030564 -0.000035152 0.000072735 22 6 -0.000235993 0.000097610 0.000091270 23 6 0.000446556 -0.000261423 0.000410362 24 6 0.000043417 0.000017283 -0.000268672 25 6 0.000075121 -0.000024857 0.000025407 26 6 0.000009606 0.000000683 -0.000000068 27 6 0.000000095 -0.000001932 0.000000116 28 6 0.000003542 -0.000000264 -0.000001553 29 6 -0.000000214 0.000000331 0.000000301 30 6 0.000000286 -0.000000693 -0.000000429 31 6 0.000001041 -0.000000569 -0.000000943 32 1 -0.000000711 0.000000585 0.000000587 33 1 -0.000000444 0.000000615 0.000000276 34 1 0.000001072 0.000000154 -0.000007299 35 1 0.000003480 0.000004448 -0.000001967 36 1 -0.000001590 0.000002022 0.000001645 37 1 0.000004507 -0.000005822 0.000006044 38 1 0.000004043 -0.000000749 -0.000010451 39 1 -0.000008643 0.000003317 0.000006611 40 1 0.000006536 -0.000003755 0.000003305 41 1 0.000000857 0.000000745 -0.000000226 42 1 0.000000371 -0.000000038 0.000000148 43 1 0.000000284 -0.000000204 -0.000000136 44 1 -0.000007797 -0.000008907 0.000000829 45 1 0.000009774 0.000005767 0.000003757 46 1 0.000002950 0.000002507 -0.000003722 47 1 0.000002876 -0.000003466 0.000002358 48 1 -0.000004322 0.000000391 0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867535 RMS 0.002727904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023392913 RMS 0.001451255 Search for a local minimum. Step number 279 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311986 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00001 0.00000 0.00002 0.00002 3.31652 R2 3.26917 -0.00001 0.00000 -0.00003 -0.00003 3.26914 R3 2.58097 0.00000 0.00000 0.00000 0.00000 2.58098 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55921 0.00000 0.00000 0.00000 0.00000 2.55921 R9 2.73527 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57880 0.00000 0.00000 0.00000 0.00000 2.57880 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.46455 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94976 0.00000 0.00000 0.00000 0.00000 2.94976 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R21 2.97289 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59524 0.00001 0.00000 0.00002 0.00002 2.59526 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78244 -0.00003 0.00000 -0.00007 -0.00007 2.78238 R32 2.70782 -0.00051 0.00000 -0.00109 -0.00109 2.70674 R33 2.65624 0.00007 0.00000 0.00015 0.00015 2.65639 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62263 -0.00007 0.00000 -0.00015 -0.00015 2.62248 R36 2.05031 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65383 0.00020 0.00000 0.00043 0.00043 2.65426 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62451 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64183 0.00000 0.00000 0.00000 0.00000 2.64183 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62609 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86814 0.00000 0.00000 0.00001 0.00001 1.86814 A3 1.91204 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10186 -0.00000 0.00000 -0.00001 -0.00001 2.10186 A5 2.26487 0.00000 0.00000 0.00000 0.00000 2.26488 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96727 -0.00001 0.00000 -0.00001 -0.00001 1.96725 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01420 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14790 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A16 1.90923 0.00000 0.00000 0.00000 0.00000 1.90923 A17 1.85685 -0.00000 0.00000 -0.00000 -0.00000 1.85685 A18 1.92410 -0.00000 0.00000 -0.00000 -0.00000 1.92410 A19 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A20 1.90117 0.00000 0.00000 0.00000 0.00000 1.90117 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92502 0.00000 0.00000 0.00000 0.00000 1.92503 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A25 1.90703 0.00000 0.00000 0.00000 0.00000 1.90703 A26 1.92866 -0.00000 0.00000 -0.00001 -0.00001 1.92865 A27 1.93804 -0.00000 0.00000 -0.00000 -0.00000 1.93804 A28 1.92623 0.00000 0.00000 0.00001 0.00001 1.92624 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91501 -0.00000 0.00000 -0.00001 -0.00001 1.91501 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A34 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90212 -0.00000 0.00000 -0.00000 -0.00000 1.90212 A37 1.89432 0.00000 0.00000 0.00000 0.00000 1.89432 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 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0.00000 -0.00000 -0.00000 2.12499 A78 2.07922 -0.00000 0.00000 -0.00000 -0.00000 2.07922 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13964 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14453 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D2 3.13266 -0.00000 0.00000 -0.00000 -0.00000 3.13266 D3 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00749 D4 -3.10978 -0.00000 0.00000 -0.00000 -0.00000 -3.10979 D5 1.16524 0.00000 0.00000 0.00000 0.00000 1.16525 D6 -0.95029 0.00000 0.00000 0.00000 0.00000 -0.95029 D7 -3.04899 0.00000 0.00000 0.00001 0.00001 -3.04898 D8 0.01100 -0.00000 0.00000 -0.00000 -0.00000 0.01100 D9 3.06135 0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01337 0.00000 0.00000 0.00000 0.00000 -0.01337 D11 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-1.04645 D48 -0.03467 0.00000 0.00000 0.00000 0.00000 -0.03466 D49 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 D51 -1.06392 0.00000 0.00000 0.00000 0.00000 -1.06392 D52 -2.13103 -0.00000 0.00000 -0.00000 -0.00000 -2.13103 D53 1.04662 -0.00000 0.00000 -0.00000 -0.00000 1.04662 D54 0.99791 -0.00000 0.00000 -0.00000 -0.00000 0.99790 D55 3.09684 -0.00000 0.00000 -0.00000 -0.00000 3.09683 D56 -1.08946 -0.00000 0.00000 -0.00000 -0.00000 -1.08946 D57 -1.13622 -0.00001 0.00000 -0.00001 -0.00001 -1.13623 D58 0.96271 -0.00000 0.00000 -0.00001 -0.00001 0.96270 D59 3.05960 -0.00000 0.00000 -0.00001 -0.00001 3.05959 D60 3.07457 -0.00000 0.00000 -0.00001 -0.00001 3.07456 D61 -1.10968 -0.00000 0.00000 -0.00001 -0.00001 -1.10969 D62 0.98721 -0.00000 0.00000 -0.00001 -0.00001 0.98720 D63 2.35501 0.00000 0.00000 0.00000 0.00000 2.35502 D64 -0.79599 0.00000 0.00000 0.00000 0.00000 -0.79599 D65 -1.78703 0.00000 0.00000 0.00001 0.00001 -1.78703 D66 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0.02076 D103 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02592 0.00000 0.00000 0.00000 0.00000 -0.02592 D106 3.10592 0.00000 0.00000 0.00000 0.00000 3.10592 D107 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D108 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D109 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D110 0.00232 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D111 0.01289 0.00000 0.00000 0.00000 0.00000 0.01289 D112 -3.12683 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D113 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D116 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13355 0.00000 0.00000 0.00000 0.00000 3.13355 D122 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D123 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00806 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032665 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.632513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012270 7.923404 6.659859 2 9 0 -2.049195 10.793173 2.835982 3 9 0 2.376224 9.526264 -0.064755 4 8 0 1.081084 8.396363 4.428525 5 7 0 1.117352 11.148023 5.105535 6 7 0 2.115036 10.853677 5.983030 7 7 0 2.782585 12.458667 4.517595 8 7 0 -0.511882 7.354862 6.482633 9 7 0 3.779241 4.327697 12.021406 10 6 0 3.082969 11.667826 5.588386 11 6 0 1.541939 12.097752 4.238467 12 6 0 -0.119311 10.396058 5.122470 13 6 0 -0.069117 9.166157 4.162586 14 6 0 -1.364721 8.293001 4.346775 15 6 0 -1.340451 7.064366 3.417616 16 6 0 -1.495678 7.844350 5.780187 17 6 0 -2.217949 7.247550 8.040085 18 6 0 -0.891201 7.016374 7.771029 19 6 0 3.001064 4.782538 11.311632 20 6 0 0.107651 6.452038 8.693902 21 6 0 -0.130894 6.383664 10.077525 22 6 0 0.810973 5.836198 10.937199 23 6 0 2.026416 5.347835 10.427263 24 6 0 2.279293 5.421153 9.047586 25 6 0 1.328768 5.967442 8.194993 26 6 0 0.045003 9.656909 2.719823 27 6 0 1.172056 9.350638 1.951484 28 6 0 1.279513 9.837005 0.654240 29 6 0 0.299669 10.632784 0.073015 30 6 0 -0.829621 10.946747 0.828672 31 6 0 -0.933926 10.457195 2.122759 32 1 0 4.037943 11.697734 6.094322 33 1 0 0.920817 12.481584 3.441638 34 1 0 0.968876 8.012946 5.318126 35 1 0 -2.228579 8.914461 4.098839 36 1 0 -2.764299 7.040277 8.948099 37 1 0 -1.052638 6.779263 10.491121 38 1 0 0.619495 5.790694 12.003738 39 1 0 3.218120 5.047845 8.653234 40 1 0 1.522430 6.018232 7.130137 41 1 0 1.961778 8.745118 2.374823 42 1 0 0.425605 10.993411 -0.941075 43 1 0 -1.628542 11.563040 0.432557 44 1 0 -0.946751 11.053418 4.850850 45 1 0 -0.259232 10.057138 6.149204 46 1 0 -0.443667 6.472962 3.611978 47 1 0 -2.221746 6.439112 3.583837 48 1 0 -1.329594 7.378066 2.371026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876999 0.000000 3 F 8.765013 5.440925 0.000000 4 O 4.685946 4.252004 4.810782 0.000000 5 N 5.465150 3.912008 5.562982 2.833954 0.000000 6 N 5.944230 5.219999 6.197254 3.086088 1.360886 7 N 7.664088 5.380315 5.455461 4.405151 2.199195 8 N 2.570329 5.242459 7.478264 2.800290 4.351881 9 N 9.370162 12.654844 13.231359 9.026956 10.071334 10 C 7.233304 5.888960 6.086360 4.006905 2.089734 11 C 6.635446 4.070028 5.081959 3.734808 1.354277 12 C 4.104485 3.018307 5.821645 2.433370 1.447437 13 C 4.054992 2.885787 4.896915 1.409351 2.494926 14 C 2.863804 3.000310 5.914153 2.449354 3.858440 15 C 3.747674 3.839872 5.656988 2.942785 5.056295 16 C 1.755028 4.203604 7.209980 2.961657 4.265834 17 C 1.729956 6.299413 9.591006 5.024615 5.911810 18 C 2.560534 6.321380 8.852972 4.119055 5.311277 19 C 8.225827 11.552900 12.341618 8.007697 9.087541 20 C 4.004517 7.603464 9.555698 4.787631 5.995677 21 C 4.727956 8.692732 10.909969 6.118092 6.998422 22 C 6.104855 9.918764 11.709380 6.999303 7.894153 23 C 6.798180 10.192637 11.298852 6.795000 7.923974 24 C 6.321641 9.283234 9.994803 5.623460 7.048894 25 C 5.002703 7.963499 9.054602 4.488573 6.035550 26 C 5.279758 2.385425 3.633942 2.362648 3.010810 27 C 6.458667 3.638640 2.355013 2.656059 3.630651 28 C 7.625532 4.093233 1.347697 4.044756 4.643178 29 C 7.854692 3.629997 2.357000 4.958090 5.124484 30 C 6.921510 2.353771 3.618484 4.807723 4.703486 31 C 5.596864 1.365794 4.075407 3.691051 3.685369 32 H 8.016913 6.963351 6.738756 4.734653 3.132049 33 H 6.826649 3.469658 4.811124 4.205790 2.141394 34 H 4.202117 4.795774 5.765949 0.975187 3.145783 35 H 2.855729 2.270803 6.238111 3.366153 4.146986 36 H 2.465248 7.207883 10.669426 6.087076 6.834185 37 H 4.452840 8.700905 11.433705 6.627432 7.266323 38 H 6.804059 10.779353 12.754964 8.024115 8.748373 39 H 7.145638 9.725935 9.837090 5.798936 7.362850 40 H 4.941088 7.348220 8.049952 3.626155 5.529725 41 H 6.616487 4.527152 2.594898 2.261624 3.734140 42 H 8.889213 4.520054 2.593332 6.000576 6.088014 43 H 7.344449 2.558534 4.520390 5.773879 5.435890 44 H 4.163637 2.311450 6.126788 3.369038 2.081907 45 H 3.520343 3.837076 6.770579 2.741415 2.043100 46 H 4.241589 4.673769 5.549126 2.586714 5.150116 47 H 3.505704 4.421189 6.632048 3.931033 5.969840 48 H 4.639275 3.520932 4.927562 3.328903 5.260956 6 7 8 9 10 6 N 0.000000 7 N 2.273568 0.000000 8 N 4.403636 6.384646 0.000000 9 N 9.045440 11.109148 7.632528 0.000000 10 C 1.324944 1.364644 5.685445 9.784991 0.000000 11 C 2.218032 1.321883 5.634666 11.222898 2.093297 12 C 2.437681 3.611264 3.354553 9.980934 3.476933 13 C 3.306398 4.370224 2.976483 9.999081 4.269297 14 C 4.619860 5.880655 2.483813 10.054051 5.719527 15 C 5.734162 6.878071 3.188298 10.379105 6.743198 16 C 4.704727 6.417912 1.304179 8.896316 5.968229 17 C 6.000865 8.035484 2.312539 7.768060 7.324574 18 C 5.192234 7.328034 1.385071 6.863507 6.495687 19 C 8.126363 10.253274 6.502067 1.147266 8.953739 20 C 5.545525 7.789505 2.467514 5.391260 6.760265 21 C 6.464527 8.735378 3.743211 4.826472 7.642228 22 C 7.170736 9.431630 4.888706 3.501671 8.232839 23 C 7.076253 9.276847 5.102080 2.579607 8.029527 24 C 6.239455 8.384552 4.255452 3.505581 7.185602 25 C 5.420912 7.600844 2.871429 4.830634 6.508916 26 C 4.045468 4.310010 4.446154 11.351850 4.636990 27 C 4.404737 4.340343 5.229730 11.551220 4.716779 28 C 5.488873 4.904881 6.583335 12.876863 5.563286 29 C 6.186488 5.408606 7.244763 13.950828 6.263975 30 C 5.936925 5.379786 6.705958 13.796041 6.203482 31 C 4.935085 4.853204 5.367597 12.560570 5.441658 32 H 2.102947 2.154300 6.301763 9.461220 1.081130 33 H 3.245754 2.150439 6.130543 12.176572 3.153669 34 H 3.134571 4.867733 1.995443 8.149428 4.230907 35 H 5.116417 6.152115 3.325939 10.949857 6.165412 36 H 6.865972 8.930635 3.354232 7.721478 8.178779 37 H 6.852582 9.091070 4.085548 5.630187 8.064620 38 H 8.007457 10.255884 5.848866 3.482049 9.042462 39 H 6.484942 8.497851 4.893542 3.489707 7.296280 40 H 5.004854 7.063467 2.518783 5.645850 6.060543 41 H 4.181946 4.365277 4.992585 10.764449 4.486232 42 H 7.128600 6.123676 8.320418 14.956755 7.081686 43 H 6.732408 6.078464 7.453798 14.693391 6.985118 44 H 3.270515 3.999216 4.065850 10.908126 4.142475 45 H 2.509828 4.205013 2.734466 9.144317 3.752217 46 H 5.599957 6.859848 3.003841 9.651612 6.582550 47 H 6.637183 7.883545 3.487872 10.567048 7.713473 48 H 6.082098 6.879700 4.192195 11.337318 6.944361 11 12 13 14 15 11 C 0.000000 12 C 2.537119 0.000000 13 C 3.345969 1.560947 0.000000 14 C 4.789210 2.564293 1.573187 0.000000 15 C 5.858066 3.936735 2.566864 1.540606 0.000000 16 C 5.449353 2.972910 2.529602 1.507683 2.492832 17 C 7.218969 4.778060 4.830479 3.932111 4.708585 18 C 6.649779 4.362676 4.279983 3.685039 4.376795 19 C 10.279644 8.919309 8.930341 8.938270 9.293599 20 C 7.333633 5.325592 5.284933 4.945153 5.505556 21 C 8.339291 6.375893 6.537017 6.165176 6.802998 22 C 9.198607 7.447739 7.599906 7.362283 7.917143 23 C 9.170457 7.630827 7.630008 7.559507 7.963506 24 C 8.261253 6.775656 6.588119 6.604845 6.891971 25 C 7.299331 5.581216 5.333495 5.241363 5.581336 26 C 3.241112 2.519138 1.528210 2.548440 3.021205 27 C 3.593569 3.579900 2.542344 3.645717 3.699901 28 C 4.245766 4.715330 3.818027 4.796952 4.710412 29 C 4.586977 5.072335 4.360228 5.148768 5.158484 30 C 4.309967 4.386856 3.855366 4.439116 4.694300 31 C 3.646582 3.108956 2.564287 3.132981 3.654203 32 H 3.135961 4.463364 5.196963 6.620794 7.586829 33 H 1.080766 2.873410 3.534373 4.856665 5.870278 34 H 4.263767 2.627100 1.934580 2.543153 3.137632 35 H 4.936562 2.773438 2.175015 1.092673 2.162333 36 H 8.142627 5.735213 5.889356 4.969941 5.710881 37 H 8.608939 6.540238 6.834832 6.335754 7.085096 38 H 10.046358 8.313066 8.564555 8.296248 8.898602 39 H 8.485336 7.225519 6.923319 7.076656 7.229013 40 H 6.732214 5.088360 4.609644 4.610566 4.803468 41 H 3.858703 3.821793 2.738230 3.893405 3.849294 42 H 5.412340 6.117217 5.443432 6.201519 6.128175 43 H 4.982249 5.063092 4.699996 5.107236 5.406629 44 H 2.767530 1.091126 2.192191 2.837022 4.256958 45 H 3.325543 1.090241 2.185553 2.753732 4.193720 46 H 5.997782 4.216335 2.774303 2.168135 1.091676 47 H 6.827450 4.737621 3.522149 2.180245 1.093277 48 H 5.831678 4.259519 2.827676 2.177595 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446422 0.000000 18 C 2.239283 1.373351 0.000000 19 C 7.758367 6.634561 5.716260 0.000000 20 C 3.605403 2.543370 1.472371 4.244005 0.000000 21 C 4.739552 3.041917 2.509644 3.727705 1.405699 22 C 5.995672 4.422618 3.783496 2.459044 2.430288 23 C 6.342952 5.227061 4.283934 1.432344 2.811665 24 C 5.549611 4.957416 3.771785 2.460628 2.429783 25 C 4.163119 3.773840 2.491639 3.730149 1.405300 26 C 3.876197 6.263477 5.776122 10.311013 6.779731 27 C 4.903537 7.279160 6.600979 10.574743 7.415864 28 C 6.160171 8.572527 7.957176 11.920209 8.801559 29 C 6.600792 9.015121 8.588132 12.954900 9.583069 30 C 5.880987 8.222894 7.977966 12.750062 9.107290 31 C 4.529824 6.853122 6.613927 11.494402 7.765700 32 H 6.750423 7.919994 7.001638 8.724412 7.051406 33 H 5.728194 7.641510 7.203858 11.204444 8.037596 34 H 2.513156 4.260369 3.235703 7.105452 3.817592 35 H 2.123490 4.279266 4.344685 9.820709 5.712801 36 H 3.505937 1.079792 2.212365 6.627449 2.942573 37 H 4.850112 2.754055 2.735175 4.592673 2.164103 38 H 6.886512 5.087639 4.658360 2.677173 3.413850 39 H 6.188273 5.896228 4.641111 2.680408 3.412980 40 H 3.777042 4.040998 2.689358 4.604150 2.152940 41 H 4.935777 7.197779 6.344059 9.831008 6.973290 42 H 7.667025 10.083703 9.667034 13.976293 10.656357 43 H 6.514864 8.766146 8.664237 13.629480 9.868461 44 H 3.385721 5.125601 4.982795 9.831118 6.087159 45 H 2.561524 3.912261 3.503705 8.068556 4.427961 46 H 2.772826 4.832824 4.218209 8.602813 5.111785 47 H 2.706626 4.528988 4.431270 9.473162 5.615962 48 H 3.444907 5.739724 5.429828 10.267707 6.549959 21 22 23 24 25 21 C 0.000000 22 C 1.387758 0.000000 23 C 2.418521 1.405644 0.000000 24 C 2.792168 2.428757 1.404575 0.000000 25 C 2.418218 2.793748 2.419432 1.388829 0.000000 26 C 8.054866 9.094493 9.049793 7.935633 6.725899 27 C 8.748323 9.655296 9.412289 8.186665 7.102956 28 C 10.134748 11.043787 10.780653 9.536644 8.475784 29 C 10.877988 11.886932 11.752565 10.565176 9.422897 30 C 10.336887 11.445155 11.473348 10.380178 9.149580 31 C 8.973117 10.104090 10.189895 9.145476 7.883508 32 H 7.841201 8.259805 7.946183 7.156122 6.677476 33 H 9.073353 10.017817 10.045481 9.117116 8.074333 34 H 5.149362 6.028030 5.858710 4.726887 3.548235 35 H 6.822748 8.091831 8.418714 7.550775 6.173986 36 H 2.939654 4.264844 5.291808 5.298045 4.297829 37 H 1.084975 2.135744 3.396121 3.876857 3.406222 38 H 2.150580 1.084546 2.158894 3.410326 3.878252 39 H 3.876714 3.410624 2.158085 1.084559 2.150650 40 H 3.399135 3.877245 3.402127 2.146149 1.083514 41 H 8.323903 9.115945 8.739994 7.461590 6.480013 42 H 11.956964 12.955259 12.793522 11.587043 10.466317 43 H 11.049628 12.210464 12.324026 11.278859 10.015578 44 H 7.056228 8.206864 8.514093 7.729318 6.498340 45 H 5.379832 6.471983 6.760437 6.028025 4.840724 46 H 6.473724 7.459119 7.335893 6.169818 4.939748 47 H 6.822223 7.977018 8.128360 7.151793 5.838783 48 H 7.862305 8.963185 8.960334 7.837731 6.555558 26 27 28 29 30 26 C 0.000000 27 C 1.397997 0.000000 28 C 2.413107 1.389584 0.000000 29 C 2.832451 2.435899 1.389670 0.000000 30 C 2.450531 2.795529 2.389645 1.394592 0.000000 31 C 1.398301 2.385155 2.727728 2.398758 1.387516 32 H 5.612110 5.557452 6.376970 7.166935 7.210009 33 H 3.044151 3.476565 3.859022 3.892494 3.499622 34 H 3.210504 3.628358 5.017522 5.901066 5.656587 35 H 2.760813 4.045454 5.002306 5.054892 4.096494 36 H 7.316445 8.353758 9.641691 10.052916 9.215671 37 H 8.359350 9.191661 10.561863 11.189963 10.525235 38 H 10.073170 10.678311 12.067285 12.879840 12.392212 39 H 8.155827 8.222764 9.522508 10.645612 10.602123 40 H 5.905390 6.168155 7.521920 8.520106 8.338517 41 H 2.150445 1.081449 2.148979 3.409429 3.876811 42 H 3.915771 3.409221 2.147431 1.083646 2.170201 43 H 3.415504 3.878815 3.388971 2.170862 1.083973 44 H 2.734061 3.974308 4.903820 4.955623 4.025297 45 H 3.466034 4.490944 5.710589 6.128932 5.424464 46 H 3.342493 3.694431 4.799412 5.511890 5.283039 47 H 4.029751 4.760195 5.690961 6.022482 5.463307 48 H 2.684083 3.213301 3.975069 4.304479 3.919734 31 32 33 34 35 31 C 0.000000 32 H 6.483189 0.000000 33 H 3.045927 4.167449 0.000000 34 H 4.450324 4.857912 4.846880 0.000000 35 H 2.821533 7.141278 4.803643 3.538800 0.000000 36 H 7.849259 8.723900 8.573741 5.297111 5.226364 37 H 9.141704 8.332898 9.279343 5.689320 6.841284 38 H 11.037350 9.027740 10.870528 7.053926 8.964199 39 H 9.441804 7.172248 9.364764 4.997386 8.084538 40 H 7.128248 6.297416 7.466049 2.751125 5.625564 41 H 3.373403 5.182960 4.022794 3.191389 4.534314 42 H 3.394544 7.939891 4.654897 6.953841 6.063618 43 H 2.135922 8.011415 4.049385 6.574080 4.562526 44 H 2.792513 5.177696 2.741049 3.623871 2.604561 45 H 4.102136 4.600030 3.821174 2.525403 3.063990 46 H 4.281616 7.317452 6.163958 2.697734 3.063308 47 H 4.465223 8.552154 6.812298 3.957876 2.528364 48 H 3.114357 7.831533 5.679477 3.790967 2.480730 36 37 38 39 40 36 H 0.000000 37 H 2.319230 0.000000 38 H 4.727415 2.461973 0.000000 39 H 6.312374 4.961352 4.304713 0.000000 40 H 4.767138 4.301901 4.961759 2.477264 0.000000 41 H 8.273466 8.878377 10.161021 7.393691 5.499268 42 H 11.117487 12.273521 13.952563 11.627495 9.544626 43 H 9.708748 11.153066 13.125009 11.554973 9.248302 44 H 6.016330 7.077589 9.017383 8.238396 6.053519 45 H 4.817741 5.497836 7.297279 6.592052 4.522091 46 H 5.846483 6.912834 8.486309 6.391706 4.055831 47 H 5.425041 7.013778 8.909985 7.564823 5.174190 48 H 6.740205 8.146852 9.955292 8.098010 5.712471 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960189 2.535914 0.000000 44 H 4.463014 5.952592 4.499540 0.000000 45 H 4.571677 7.184543 6.068179 1.775099 0.000000 46 H 3.532622 6.474595 6.117315 4.771632 4.395208 47 H 4.927601 6.944417 6.044592 4.952045 4.850019 48 H 3.563983 5.207826 4.621800 4.450202 4.753706 46 47 48 46 H 0.000000 47 H 1.778623 0.000000 48 H 1.773144 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320766 0.0727487 0.0650918 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8256884085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7670420843 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000547 0.000233 -0.000355 Rot= 1.000000 -0.000001 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120225 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001819 0.000006549 -0.000021749 2 9 0.000001904 0.000001367 -0.000003279 3 9 0.000005311 -0.000000673 -0.000003348 4 8 0.000000117 0.000004961 0.000001931 5 7 0.000001938 0.000004549 -0.000008131 6 7 0.000002337 -0.000002678 -0.000008644 7 7 0.000004723 0.000002998 0.000000424 8 7 -0.000006793 0.000000571 0.000001138 9 7 0.027137308 -0.015857643 0.024748742 10 6 -0.000002178 0.000000819 -0.000001010 11 6 -0.000006817 0.000003851 0.000008773 12 6 -0.000005632 -0.000000494 0.000001416 13 6 0.000000748 -0.000011983 0.000004687 14 6 -0.000004881 -0.000000590 -0.000004036 15 6 -0.000000251 0.000003841 -0.000002748 16 6 -0.000022046 0.000008553 -0.000000477 17 6 0.000026250 -0.000000941 -0.000002864 18 6 -0.000037326 0.000006362 -0.000007255 19 6 -0.026547700 0.015515474 -0.024211560 20 6 0.000076302 -0.000039141 0.000069999 21 6 -0.000061825 0.000039013 -0.000128014 22 6 0.000403410 -0.000164379 -0.000155679 23 6 -0.000764112 0.000446628 -0.000701317 24 6 -0.000074466 -0.000029556 0.000460034 25 6 -0.000118107 0.000066572 -0.000039986 26 6 0.000012618 0.000001152 0.000003000 27 6 -0.000001326 0.000000068 -0.000001226 28 6 -0.000004678 0.000001742 0.000003332 29 6 0.000001457 -0.000000245 -0.000000368 30 6 -0.000000644 -0.000000295 -0.000000045 31 6 -0.000001458 -0.000000313 0.000000893 32 1 -0.000000385 0.000000649 0.000000535 33 1 -0.000000569 -0.000000030 0.000000510 34 1 -0.000007174 -0.000009468 0.000007839 35 1 0.000004088 0.000002948 -0.000002237 36 1 0.000002733 0.000000879 -0.000002367 37 1 -0.000010651 0.000004281 -0.000010683 38 1 -0.000008425 0.000000503 0.000017764 39 1 0.000015242 -0.000004152 -0.000010526 40 1 -0.000011394 0.000004399 -0.000005404 41 1 -0.000000024 0.000000372 0.000001322 42 1 0.000000410 0.000000046 -0.000000247 43 1 0.000000090 -0.000000138 -0.000000306 44 1 -0.000007005 -0.000008455 0.000001300 45 1 0.000008586 0.000003017 0.000001467 46 1 0.000002897 0.000002245 -0.000002717 47 1 0.000003243 -0.000001959 0.000004130 48 1 -0.000004022 -0.000001279 -0.000003012 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137308 RMS 0.004665086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040005054 RMS 0.002481839 Search for a local minimum. Step number 280 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312005 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 -0.00002 0.00000 -0.00002 -0.00002 3.31650 R2 3.26914 0.00002 0.00000 0.00003 0.00003 3.26917 R3 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58097 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55921 -0.00000 0.00000 -0.00000 -0.00000 2.55921 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73527 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46455 R14 2.61740 0.00000 0.00000 0.00000 0.00000 2.61741 R15 2.16802 0.04001 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94976 -0.00000 0.00000 -0.00000 -0.00000 2.94976 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06026 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97289 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59526 -0.00001 0.00000 -0.00002 -0.00002 2.59524 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78238 0.00005 0.00000 0.00007 0.00007 2.78244 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65639 -0.00012 0.00000 -0.00014 -0.00014 2.65624 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62248 0.00012 0.00000 0.00015 0.00015 2.62263 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05031 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65426 -0.00034 0.00000 -0.00043 -0.00043 2.65383 R40 2.62451 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.64183 -0.00000 0.00000 -0.00000 -0.00000 2.64183 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62609 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86814 -0.00001 0.00000 -0.00001 -0.00001 1.86813 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91204 A4 2.10186 0.00000 0.00000 0.00001 0.00001 2.10186 A5 2.26488 -0.00000 0.00000 -0.00000 -0.00000 2.26487 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96725 0.00001 0.00000 0.00002 0.00002 1.96727 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14790 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95483 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90923 -0.00000 0.00000 -0.00000 -0.00000 1.90923 A17 1.85685 0.00000 0.00000 0.00000 0.00000 1.85685 A18 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A19 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A20 1.90117 0.00000 0.00000 0.00000 0.00000 1.90117 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A25 1.90703 -0.00000 0.00000 -0.00000 -0.00000 1.90703 A26 1.92865 0.00000 0.00000 0.00000 0.00000 1.92866 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92624 -0.00001 0.00000 -0.00001 -0.00001 1.92623 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91501 0.00000 0.00000 0.00001 0.00001 1.91501 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90212 0.00000 0.00000 0.00000 0.00000 1.90212 A37 1.89432 -0.00000 0.00000 -0.00000 -0.00000 1.89432 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16306 -0.00001 0.00000 -0.00001 -0.00001 2.16306 A42 1.93161 0.00001 0.00000 0.00002 0.00002 1.93162 A43 2.11015 -0.00001 0.00000 -0.00001 -0.00001 2.11015 A44 2.24112 -0.00001 0.00000 -0.00001 -0.00001 2.24111 A45 1.98851 -0.00002 0.00000 -0.00002 -0.00002 1.98849 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21067 0.00001 0.00000 0.00001 0.00001 2.21069 A48 2.11820 0.00003 0.00000 0.00004 0.00004 2.11824 A49 2.09339 0.00004 0.00000 0.00005 0.00005 2.09344 A50 2.07160 -0.00007 0.00000 -0.00009 -0.00009 2.07150 A51 2.11035 -0.00002 0.00000 -0.00003 -0.00003 2.11032 A52 2.09630 -0.00000 0.00000 -0.00000 -0.00000 2.09630 A53 2.07634 0.00003 0.00000 0.00003 0.00003 2.07638 A54 2.09346 0.00007 0.00000 0.00009 0.00009 2.09355 A55 2.10123 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09969 0.00001 0.00000 0.00001 0.00001 2.09970 A59 2.08735 -0.00002 0.00000 -0.00002 -0.00002 2.08733 A60 2.09477 0.00007 0.00000 0.00009 0.00009 2.09486 A61 2.08868 -0.00003 0.00000 -0.00004 -0.00004 2.08864 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10878 -0.00002 0.00000 -0.00003 -0.00003 2.10875 A64 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A65 2.09374 0.00002 0.00000 0.00003 0.00003 2.09377 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09294 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08229 0.00000 0.00000 0.00000 0.00000 2.08230 A82 2.05063 -0.00000 0.00000 -0.00000 -0.00000 2.05063 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13964 0.00000 0.00000 0.00001 0.00001 3.13964 A85 3.14454 -0.00001 0.00000 -0.00001 -0.00001 3.14453 D1 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D2 3.13266 -0.00000 0.00000 -0.00000 -0.00000 3.13266 D3 0.00749 0.00000 0.00000 0.00000 0.00000 0.00749 D4 -3.10979 -0.00000 0.00000 -0.00000 -0.00000 -3.10979 D5 1.16525 0.00000 0.00000 0.00001 0.00001 1.16525 D6 -0.95029 0.00001 0.00000 0.00001 0.00001 -0.95029 D7 -3.04898 0.00000 0.00000 0.00000 0.00000 -3.04898 D8 0.01100 -0.00000 0.00000 -0.00000 -0.00000 0.01100 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 3.06135 D10 -0.01337 0.00000 0.00000 0.00000 0.00000 -0.01337 D11 3.12864 0.00000 0.00000 0.00000 0.00000 3.12864 D12 -3.05257 -0.00000 0.00000 -0.00000 -0.00000 -3.05257 D13 0.08944 -0.00000 0.00000 -0.00000 -0.00000 0.08944 D14 -1.58677 0.00001 0.00000 0.00001 0.00001 -1.58676 D15 2.55774 0.00001 0.00000 0.00001 0.00001 2.55774 D16 0.50670 0.00001 0.00000 0.00001 0.00001 0.50671 D17 1.44289 0.00001 0.00000 0.00001 0.00001 1.44290 D18 -0.69579 0.00001 0.00000 0.00001 0.00001 -0.69579 D19 -2.74683 0.00001 0.00000 0.00001 0.00001 -2.74682 D20 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00555 D21 3.12869 0.00000 0.00000 0.00000 0.00000 3.12869 D22 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D23 -3.13620 0.00000 0.00000 0.00000 0.00000 -3.13620 D24 0.00917 -0.00000 0.00000 -0.00000 -0.00000 0.00917 D25 -3.13287 -0.00000 0.00000 -0.00000 -0.00000 -3.13287 D26 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D27 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13976 D28 0.01295 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-0.00000 -0.00000 -3.11253 D47 -1.04645 -0.00000 0.00000 -0.00000 -0.00000 -1.04645 D48 -0.03466 0.00000 0.00000 0.00000 0.00000 -0.03466 D49 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 D51 -1.06392 0.00000 0.00000 0.00000 0.00000 -1.06391 D52 -2.13103 0.00000 0.00000 0.00000 0.00000 -2.13103 D53 1.04662 0.00000 0.00000 0.00000 0.00000 1.04662 D54 0.99790 -0.00000 0.00000 -0.00001 -0.00001 0.99790 D55 3.09683 -0.00001 0.00000 -0.00001 -0.00001 3.09683 D56 -1.08946 -0.00001 0.00000 -0.00001 -0.00001 -1.08947 D57 -1.13623 0.00000 0.00000 0.00000 0.00000 -1.13623 D58 0.96270 -0.00000 0.00000 -0.00000 -0.00000 0.96270 D59 3.05959 -0.00000 0.00000 -0.00000 -0.00000 3.05959 D60 3.07456 -0.00000 0.00000 -0.00000 -0.00000 3.07456 D61 -1.10969 -0.00000 0.00000 -0.00000 -0.00000 -1.10969 D62 0.98720 -0.00000 0.00000 -0.00000 -0.00000 0.98720 D63 2.35502 0.00000 0.00000 0.00000 0.00000 2.35502 D64 -0.79599 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13998 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13355 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D122 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D123 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032644 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.381226D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012818 7.923856 6.659248 2 9 0 -2.049261 10.793567 2.835395 3 9 0 2.376331 9.526316 -0.064934 4 8 0 1.080711 8.396528 4.428231 5 7 0 1.117111 11.148202 5.105223 6 7 0 2.114719 10.853800 5.982782 7 7 0 2.782461 12.458754 4.517396 8 7 0 -0.512458 7.355161 6.482204 9 7 0 3.796516 4.317053 12.038013 10 6 0 3.082725 11.667894 5.588204 11 6 0 1.541811 12.097908 4.238186 12 6 0 -0.119602 10.396310 5.122068 13 6 0 -0.069412 9.166402 4.162192 14 6 0 -1.365088 8.293337 4.346279 15 6 0 -1.340827 7.064699 3.417125 16 6 0 -1.496182 7.844707 5.779684 17 6 0 -2.218612 7.247954 8.039535 18 6 0 -0.891868 7.016695 7.770582 19 6 0 3.000456 4.782420 11.311821 20 6 0 0.106917 6.452293 8.693544 21 6 0 -0.131657 6.383906 10.077083 22 6 0 0.810240 5.836343 10.936790 23 6 0 2.025505 5.347992 10.427032 24 6 0 2.278426 5.421293 9.047594 25 6 0 1.327997 5.967644 8.194806 26 6 0 0.044866 9.657145 2.719437 27 6 0 1.171964 9.350789 1.951200 28 6 0 1.279575 9.837142 0.653963 29 6 0 0.299842 10.632989 0.072645 30 6 0 -0.829494 10.947038 0.828199 31 6 0 -0.933952 10.457500 2.122279 32 1 0 4.037667 11.697745 6.094206 33 1 0 0.920764 12.481777 3.441316 34 1 0 0.968391 8.013117 5.317829 35 1 0 -2.228885 8.914852 4.098272 36 1 0 -2.765033 7.040718 8.947512 37 1 0 -1.053400 6.779541 10.490659 38 1 0 0.618709 5.790834 12.003332 39 1 0 3.217281 5.047927 8.653328 40 1 0 1.521780 6.018404 7.129968 41 1 0 1.961604 8.745214 2.374614 42 1 0 0.425896 10.993601 -0.941435 43 1 0 -1.628333 11.563388 0.432009 44 1 0 -0.946980 11.053719 4.850383 45 1 0 -0.259622 10.057399 6.148791 46 1 0 -0.444096 6.473238 3.611557 47 1 0 -2.222175 6.439504 3.583284 48 1 0 -1.329871 7.378392 2.370532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877042 0.000000 3 F 8.765011 5.440928 0.000000 4 O 4.685919 4.252017 4.810778 0.000000 5 N 5.465137 3.912006 5.562973 2.833965 0.000000 6 N 5.944225 5.220000 6.197219 3.086096 1.360884 7 N 7.664078 5.380289 5.455446 4.405177 2.199199 8 N 2.570323 5.242482 7.478237 2.800257 4.351866 9 N 9.397189 12.680951 13.252723 9.051325 10.094919 10 C 7.233298 5.888946 6.086322 4.006924 2.089735 11 C 6.635427 4.070003 5.081963 3.734829 1.354276 12 C 4.104467 3.018323 5.821646 2.433370 1.447441 13 C 4.054978 2.885803 4.896917 1.409350 2.494930 14 C 2.863801 3.000336 5.914157 2.449347 3.858441 15 C 3.747675 3.839889 5.656991 2.942779 5.056296 16 C 1.755017 4.203631 7.209974 2.961639 4.265827 17 C 1.729971 6.299454 9.590977 5.024567 5.911782 18 C 2.560554 6.321423 8.852944 4.119018 5.311260 19 C 8.226453 11.553499 12.341987 8.008184 9.088016 20 C 4.004573 7.603530 9.555668 4.787611 5.995674 21 C 4.728015 8.692776 10.909869 6.118007 6.998381 22 C 6.104985 9.918842 11.709247 6.999217 7.894124 23 C 6.798233 10.192691 11.298797 6.794985 7.923968 24 C 6.321731 9.283406 9.994947 5.623616 7.049003 25 C 5.002738 7.963586 9.054638 4.488621 6.035577 26 C 5.279756 2.385428 3.633947 2.362649 3.010803 27 C 6.458657 3.638640 2.355017 2.656054 3.630642 28 C 7.625533 4.093231 1.347701 4.044752 4.643166 29 C 7.854709 3.629994 2.357002 4.958089 5.124472 30 C 6.921536 2.353767 3.618487 4.807725 4.703474 31 C 5.596885 1.365792 4.075411 3.691055 3.685360 32 H 8.016910 6.963338 6.738705 4.734670 3.132049 33 H 6.826624 3.469616 4.811155 4.205811 2.141392 34 H 4.202071 4.795791 5.765952 0.975195 3.145804 35 H 2.855735 2.270836 6.238123 3.366149 4.146986 36 H 2.465255 7.207925 10.669396 6.087025 6.834154 37 H 4.452919 8.700989 11.433650 6.627375 7.266308 38 H 6.804190 10.779447 12.754846 8.024041 8.748355 39 H 7.145730 9.726109 9.837239 5.799095 7.362956 40 H 4.941144 7.348325 8.049989 3.626210 5.529755 41 H 6.616463 4.527152 2.594901 2.261614 3.734133 42 H 8.889233 4.520051 2.593333 6.000574 6.088001 43 H 7.344487 2.558528 4.520392 5.773882 5.435878 44 H 4.163619 2.311467 6.126802 3.369037 2.081908 45 H 3.520321 3.837101 6.770574 2.741407 2.043105 46 H 4.241586 4.673781 5.549115 2.586704 5.150116 47 H 3.505706 4.421211 6.632055 3.931022 5.969839 48 H 4.639280 3.520943 4.927576 3.328908 5.260962 6 7 8 9 10 6 N 0.000000 7 N 2.273568 0.000000 8 N 4.403630 6.384640 0.000000 9 N 9.067707 11.129927 7.659267 0.000000 10 C 1.324944 1.364642 5.685441 9.805324 0.000000 11 C 2.218027 1.321886 5.634651 11.245563 2.093294 12 C 2.437687 3.611271 3.354532 10.006179 3.476940 13 C 3.306401 4.370232 2.976464 10.024477 4.269302 14 C 4.619867 5.880659 2.483813 10.080464 5.719533 15 C 5.734168 6.878076 3.188302 10.404881 6.743204 16 C 4.704731 6.417912 1.304186 8.923209 5.968234 17 C 6.000843 8.035461 2.312517 7.794855 7.324552 18 C 5.192221 7.328022 1.385073 6.890571 6.495676 19 C 8.126798 10.253674 6.502674 1.173725 8.954122 20 C 5.545517 7.789501 2.467553 5.418289 6.760256 21 C 6.464477 8.735329 3.743194 4.852594 7.642173 22 C 7.170686 9.431575 4.888729 3.526865 8.232773 23 C 7.076245 9.276837 5.102122 2.606640 8.029516 24 C 6.239552 8.384665 4.255597 3.530800 7.185701 25 C 5.420932 7.600877 2.871496 4.856775 6.508940 26 C 4.045453 4.310000 4.446139 11.376612 4.636974 27 C 4.404711 4.340335 5.229704 11.574565 4.716755 28 C 5.488841 4.904859 6.583312 12.899727 5.563250 29 C 6.186457 5.408570 7.244752 13.974541 6.263934 30 C 5.936902 5.379747 6.705957 13.820875 6.203446 31 C 4.935071 4.853177 5.367598 12.585872 5.441635 32 H 2.102947 2.154299 6.301763 9.479536 1.081130 33 H 3.245749 2.150441 6.130523 12.199830 3.153667 34 H 3.134599 4.867775 1.995392 8.174352 4.230946 35 H 5.116424 6.152113 3.325942 10.976552 6.165415 36 H 6.865945 8.930606 3.354208 7.747481 8.178752 37 H 6.852555 9.091048 4.085544 5.655071 8.064588 38 H 8.007415 10.255838 5.848890 3.503097 9.042404 39 H 6.485031 8.497962 4.893676 3.510809 7.296372 40 H 5.004865 7.063495 2.518858 5.670795 6.060555 41 H 4.181920 4.365284 4.992547 10.786880 4.486216 42 H 7.128566 6.123636 8.320407 14.980101 7.081639 43 H 6.732387 6.078419 7.453805 14.718616 6.985080 44 H 3.270519 3.999217 4.065831 10.933683 4.142477 45 H 2.509842 4.205023 2.734443 9.169883 3.752231 46 H 5.599961 6.859856 3.003844 9.676625 6.582557 47 H 6.637187 7.883548 3.487879 10.593010 7.713478 48 H 6.082105 6.879708 4.192200 11.362738 6.944368 11 12 13 14 15 11 C 0.000000 12 C 2.537120 0.000000 13 C 3.345974 1.560946 0.000000 14 C 4.789207 2.564289 1.573184 0.000000 15 C 5.858065 3.936731 2.566861 1.540606 0.000000 16 C 5.449343 2.972895 2.529591 1.507682 2.492837 17 C 7.218939 4.778032 4.830454 3.932107 4.708584 18 C 6.649762 4.362661 4.279971 3.685051 4.376809 19 C 10.280094 8.919841 8.930878 8.938864 9.294179 20 C 7.333628 5.325600 5.284943 4.945195 5.505597 21 C 8.339247 6.375868 6.536979 6.165176 6.802986 22 C 9.198570 7.447744 7.599885 7.362317 7.917153 23 C 9.170449 7.630834 7.630016 7.559546 7.963547 24 C 8.261368 6.775772 6.588273 6.605013 6.892167 25 C 7.299363 5.581249 5.333553 5.241443 5.581433 26 C 3.241105 2.519136 1.528211 2.548442 3.021206 27 C 3.593571 3.579897 2.542342 3.645716 3.699900 28 C 4.245761 4.715330 3.818027 4.796954 4.710414 29 C 4.586960 5.072339 4.360232 5.148777 5.158490 30 C 4.309942 4.386863 3.855373 4.439130 4.694310 31 C 3.646560 3.108962 2.564295 3.132995 3.654212 32 H 3.135959 4.463370 5.196968 6.620801 7.586836 33 H 1.080766 2.873406 3.534377 4.856656 5.870273 34 H 4.263797 2.627101 1.934580 2.543140 3.137620 35 H 4.936554 2.773436 2.175014 1.092672 2.162330 36 H 8.142593 5.735182 5.889329 4.969935 5.710878 37 H 8.608923 6.540241 6.834824 6.335782 7.085112 38 H 10.046332 8.313080 8.564546 8.296290 8.898622 39 H 8.485453 7.225633 6.923474 7.076826 7.229214 40 H 6.732250 5.088404 4.609716 4.610668 4.803588 41 H 3.858715 3.821785 2.738222 3.893396 3.849286 42 H 5.412322 6.117221 5.443436 6.201529 6.128182 43 H 4.982219 5.063101 4.700004 5.107253 5.406641 44 H 2.767525 1.091125 2.192190 2.837014 4.256950 45 H 3.325545 1.090241 2.185550 2.753729 4.193716 46 H 5.997783 4.216329 2.774297 2.168134 1.091676 47 H 6.827447 4.737614 3.522144 2.180242 1.093276 48 H 5.831682 4.259522 2.827681 2.177599 1.092647 16 17 18 19 20 16 C 0.000000 17 C 2.446414 0.000000 18 C 2.239302 1.373342 0.000000 19 C 7.758988 6.635163 5.716865 0.000000 20 C 3.605456 2.543401 1.472406 4.244576 0.000000 21 C 4.739567 3.041967 2.509639 3.728200 1.405623 22 C 5.995735 4.422745 3.783553 2.459360 2.430270 23 C 6.343004 5.227095 4.283965 1.432918 2.811662 24 C 5.549759 4.957442 3.771847 2.460937 2.429767 25 C 4.163192 3.773823 2.491641 3.730637 1.405227 26 C 3.876193 6.263463 5.776115 10.311524 6.779740 27 C 4.903527 7.279131 6.600954 10.575188 7.415848 28 C 6.160166 8.572507 7.957157 11.920637 8.801545 29 C 6.600796 9.015120 8.588130 12.955368 9.583075 30 C 5.880998 8.222909 7.977980 12.750583 9.107318 31 C 4.529835 6.853134 6.613942 11.494946 7.765733 32 H 6.750430 7.919973 7.001627 8.724737 7.051392 33 H 5.728177 7.641479 7.203839 11.204913 8.037594 34 H 2.513124 4.260299 3.235647 7.105957 3.817559 35 H 2.123491 4.279276 4.344707 9.821318 5.712853 36 H 3.505926 1.079790 2.212350 6.628026 2.942591 37 H 4.850146 2.754113 2.735170 4.593098 2.164035 38 H 6.886577 5.087757 4.658406 2.677276 3.413818 39 H 6.188419 5.896252 4.641162 2.680502 3.412950 40 H 3.777134 4.040995 2.689362 4.604567 2.152874 41 H 4.935757 7.197730 6.344016 9.831410 6.973250 42 H 7.667031 10.083705 9.667032 13.976746 10.656361 43 H 6.514881 8.766176 8.664262 13.630023 9.868502 44 H 3.385703 5.125581 4.982786 9.831664 6.087175 45 H 2.561509 3.912229 3.503687 8.069101 4.427969 46 H 2.772830 4.832813 4.218215 8.603364 5.111814 47 H 2.706628 4.528993 4.431290 9.473758 5.616012 48 H 3.444913 5.739727 5.429844 10.268274 6.549999 21 22 23 24 25 21 C 0.000000 22 C 1.387837 0.000000 23 C 2.418456 1.405421 0.000000 24 C 2.791948 2.428353 1.404348 0.000000 25 C 2.418022 2.793526 2.419363 1.388906 0.000000 26 C 8.054825 9.094460 9.049793 7.935792 6.725958 27 C 8.748245 9.655206 9.412260 8.186819 7.103002 28 C 10.134673 11.043695 10.780620 9.536795 8.475829 29 C 10.877944 11.886882 11.752550 10.565334 9.422953 30 C 10.336876 11.445154 11.473357 10.380341 9.149647 31 C 8.973112 10.104103 10.189915 9.145640 7.883579 32 H 7.841139 8.259719 7.946166 7.156206 6.677492 33 H 9.073313 10.017791 10.045475 9.117238 8.074369 34 H 5.149265 6.027941 5.858697 4.727038 3.548278 35 H 6.822773 8.091899 8.418760 7.550933 6.174062 36 H 2.939728 4.265011 5.291838 5.298022 4.297785 37 H 1.084980 2.135839 3.396032 3.876640 3.406049 38 H 2.150632 1.084559 2.158681 3.409928 3.878043 39 H 3.876507 3.410226 2.157868 1.084571 2.150700 40 H 3.398960 3.877025 3.402032 2.146239 1.083517 41 H 8.323794 9.115812 8.739945 7.461735 6.480046 42 H 11.956918 12.955202 12.793502 11.587199 10.466372 43 H 11.049639 12.210491 12.324048 11.279025 10.015651 44 H 7.056224 8.206899 8.514106 7.729428 6.498373 45 H 5.379814 6.472005 6.760448 6.028120 4.840745 46 H 6.473687 7.459091 7.335926 6.170025 4.939850 47 H 6.822227 7.977054 8.128411 7.151982 5.838880 48 H 7.862292 8.963189 8.960371 7.837933 6.555657 26 27 28 29 30 26 C 0.000000 27 C 1.397996 0.000000 28 C 2.413108 1.389584 0.000000 29 C 2.832453 2.435899 1.389669 0.000000 30 C 2.450533 2.795528 2.389644 1.394592 0.000000 31 C 1.398302 2.385154 2.727728 2.398759 1.387517 32 H 5.612092 5.557423 6.376924 7.166885 7.209968 33 H 3.044150 3.476583 3.859039 3.892494 3.499601 34 H 3.210509 3.628361 5.017525 5.901071 5.656595 35 H 2.760820 4.045458 5.002317 5.054911 4.096517 36 H 7.316429 8.353727 9.641670 10.052916 9.215687 37 H 8.359346 9.191622 10.561831 11.189965 10.525269 38 H 10.073150 10.678236 12.067209 12.879807 12.392228 39 H 8.155990 8.222923 9.522664 10.645773 10.602289 40 H 5.905464 6.168209 7.521973 8.520172 8.338598 41 H 2.150443 1.081449 2.148979 3.409429 3.876810 42 H 3.915774 3.409221 2.147431 1.083646 2.170202 43 H 3.415506 3.878814 3.388970 2.170862 1.083973 44 H 2.734064 3.974313 4.903831 4.955640 4.025314 45 H 3.466032 4.490936 5.710585 6.128935 5.424473 46 H 3.342488 3.694420 4.799401 5.511884 5.283039 47 H 4.029755 4.760195 5.690968 6.022497 5.463325 48 H 2.684092 3.213311 3.975081 4.304491 3.919745 31 32 33 34 35 31 C 0.000000 32 H 6.483163 0.000000 33 H 3.045903 4.167447 0.000000 34 H 4.450332 4.857953 4.846906 0.000000 35 H 2.821553 7.141283 4.803627 3.538788 0.000000 36 H 7.849271 8.723875 8.573705 5.297038 5.226372 37 H 9.141741 8.332856 9.279334 5.689245 6.841340 38 H 11.037379 9.027660 10.870514 7.053847 8.964276 39 H 9.441971 7.172324 9.364891 4.997540 8.084699 40 H 7.128334 6.297413 7.466095 2.751176 5.625663 41 H 3.373402 5.182938 4.022823 3.191387 4.534310 42 H 3.394545 7.939833 4.654898 6.953846 6.063638 43 H 2.135923 8.011372 4.049354 6.574088 4.562552 44 H 2.792526 5.177699 2.741038 3.623868 2.604555 45 H 4.102146 4.600044 3.821170 2.525392 3.063991 46 H 4.281618 7.317460 6.163957 2.697723 3.063306 47 H 4.465238 8.552161 6.812289 3.957855 2.528361 48 H 3.114368 7.831540 5.679478 3.790968 2.480729 36 37 38 39 40 36 H 0.000000 37 H 2.319311 0.000000 38 H 4.727574 2.462046 0.000000 39 H 6.312356 4.961147 4.304302 0.000000 40 H 4.767112 4.301758 4.961552 2.477332 0.000000 41 H 8.273415 8.878305 10.160902 7.393842 5.499303 42 H 11.117490 12.273524 13.952525 11.627654 9.544690 43 H 9.708780 11.153124 13.125055 11.555141 9.248390 44 H 6.016308 7.077615 9.017428 8.238507 6.053568 45 H 4.817706 5.497841 7.297307 6.592144 4.522122 46 H 5.846469 6.912823 8.486290 6.391920 4.055954 47 H 5.425044 7.013807 8.910028 7.565019 5.174311 48 H 6.740206 8.146871 9.955307 8.098221 5.712592 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.463014 5.952610 4.499560 0.000000 45 H 4.571661 7.184547 6.068193 1.775099 0.000000 46 H 3.532604 6.474589 6.117317 4.771624 4.395202 47 H 4.927594 6.944434 6.044615 4.952035 4.850011 48 H 3.563990 5.207838 4.621811 4.450202 4.753709 46 47 48 46 H 0.000000 47 H 1.778624 0.000000 48 H 1.773145 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319350 0.0726963 0.0650408 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9536578230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.8950256773 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000521 -0.000241 0.000368 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157224 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000227 -0.000008946 0.000010774 2 9 -0.000000876 -0.000000566 0.000001830 3 9 -0.000002205 0.000001026 0.000002406 4 8 -0.000004563 -0.000004571 0.000014985 5 7 -0.000004629 0.000001692 -0.000008795 6 7 0.000003697 -0.000007168 -0.000004003 7 7 -0.000003559 -0.000001178 0.000000095 8 7 0.000001230 -0.000010307 -0.000004235 9 7 -0.015867514 0.009274184 -0.014472148 10 6 0.000000385 0.000000110 0.000001372 11 6 -0.000003459 0.000009787 0.000004412 12 6 0.000000623 0.000003814 -0.000000485 13 6 0.000005394 -0.000002902 0.000002391 14 6 -0.000005836 0.000003367 -0.000006972 15 6 -0.000001902 -0.000001839 -0.000000018 16 6 0.000009458 -0.000000523 0.000001063 17 6 -0.000012396 0.000010958 0.000004643 18 6 0.000021224 -0.000008198 0.000002610 19 6 0.015522202 -0.009072715 0.014159078 20 6 -0.000044206 0.000025300 -0.000040563 21 6 0.000030590 -0.000035091 0.000072745 22 6 -0.000235998 0.000097595 0.000091268 23 6 0.000446556 -0.000261421 0.000410362 24 6 0.000043422 0.000017295 -0.000268671 25 6 0.000075089 -0.000024933 0.000025397 26 6 0.000009460 0.000000631 -0.000000097 27 6 0.000000128 -0.000001872 0.000000140 28 6 0.000003542 -0.000000265 -0.000001553 29 6 -0.000000219 0.000000322 0.000000297 30 6 0.000000295 -0.000000677 -0.000000423 31 6 0.000001035 -0.000000576 -0.000000946 32 1 -0.000000709 0.000000582 0.000000585 33 1 -0.000000429 0.000000583 0.000000248 34 1 0.000001131 0.000000260 -0.000007247 35 1 0.000003448 0.000004403 -0.000001967 36 1 -0.000001597 0.000001983 0.000001633 37 1 0.000004515 -0.000005804 0.000006044 38 1 0.000004044 -0.000000747 -0.000010450 39 1 -0.000008643 0.000003316 0.000006611 40 1 0.000006538 -0.000003746 0.000003305 41 1 0.000000851 0.000000734 -0.000000231 42 1 0.000000376 -0.000000029 0.000000152 43 1 0.000000282 -0.000000208 -0.000000138 44 1 -0.000007715 -0.000008811 0.000000812 45 1 0.000009662 0.000005715 0.000003724 46 1 0.000002933 0.000002490 -0.000003699 47 1 0.000002857 -0.000003447 0.000002333 48 1 -0.000004288 0.000000392 0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867514 RMS 0.002727903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023392906 RMS 0.001451254 Search for a local minimum. Step number 281 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311986 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00001 0.00000 0.00002 0.00002 3.31652 R2 3.26917 -0.00001 0.00000 -0.00003 -0.00003 3.26914 R3 2.58097 0.00000 0.00000 0.00000 0.00000 2.58098 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55921 0.00000 0.00000 0.00000 0.00000 2.55921 R9 2.73527 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57880 0.00000 0.00000 0.00000 0.00000 2.57880 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.46455 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94976 0.00000 0.00000 0.00000 0.00000 2.94976 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R21 2.97289 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59524 0.00001 0.00000 0.00002 0.00002 2.59526 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78244 -0.00003 0.00000 -0.00007 -0.00007 2.78238 R32 2.70782 -0.00051 0.00000 -0.00109 -0.00109 2.70674 R33 2.65624 0.00007 0.00000 0.00015 0.00015 2.65639 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62263 -0.00007 0.00000 -0.00015 -0.00015 2.62248 R36 2.05031 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65383 0.00020 0.00000 0.00043 0.00043 2.65426 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62451 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64183 0.00000 0.00000 0.00000 0.00000 2.64183 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62609 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86813 0.00000 0.00000 0.00001 0.00001 1.86814 A3 1.91204 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10186 -0.00000 0.00000 -0.00001 -0.00001 2.10186 A5 2.26487 0.00000 0.00000 0.00000 0.00000 2.26487 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96727 -0.00001 0.00000 -0.00001 -0.00001 1.96726 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01420 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14790 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90923 0.00000 0.00000 0.00000 0.00000 1.90923 A17 1.85685 -0.00000 0.00000 -0.00000 -0.00000 1.85685 A18 1.92410 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A19 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A20 1.90117 0.00000 0.00000 0.00000 0.00000 1.90117 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92502 0.00000 0.00000 0.00000 0.00000 1.92503 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86774 A24 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A25 1.90703 0.00000 0.00000 0.00000 0.00000 1.90703 A26 1.92866 -0.00000 0.00000 -0.00001 -0.00001 1.92865 A27 1.93804 -0.00000 0.00000 -0.00000 -0.00000 1.93804 A28 1.92623 0.00000 0.00000 0.00001 0.00001 1.92624 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91501 -0.00000 0.00000 -0.00001 -0.00001 1.91501 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A34 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90212 -0.00000 0.00000 -0.00000 -0.00000 1.90212 A37 1.89432 0.00000 0.00000 0.00000 0.00000 1.89432 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16306 0.00000 0.00000 0.00001 0.00001 2.16306 A42 1.93162 -0.00001 0.00000 -0.00002 -0.00002 1.93161 A43 2.11015 0.00000 0.00000 0.00001 0.00001 2.11015 A44 2.24111 0.00000 0.00000 0.00001 0.00001 2.24112 A45 1.98849 0.00001 0.00000 0.00002 0.00002 1.98851 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21069 -0.00001 0.00000 -0.00001 -0.00001 2.21068 A48 2.11824 -0.00002 0.00000 -0.00004 -0.00004 2.11820 A49 2.09344 -0.00002 0.00000 -0.00005 -0.00005 2.09339 A50 2.07150 0.00004 0.00000 0.00009 0.00009 2.07160 A51 2.11032 0.00001 0.00000 0.00003 0.00003 2.11035 A52 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A53 2.07638 -0.00002 0.00000 -0.00003 -0.00003 2.07634 A54 2.09355 -0.00004 0.00000 -0.00009 -0.00009 2.09346 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10123 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09970 -0.00000 0.00000 -0.00001 -0.00001 2.09969 A59 2.08733 0.00001 0.00000 0.00002 0.00002 2.08735 A60 2.09486 -0.00004 0.00000 -0.00009 -0.00009 2.09477 A61 2.08864 0.00002 0.00000 0.00004 0.00004 2.08868 A62 2.09969 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10875 0.00001 0.00000 0.00003 0.00003 2.10878 A64 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A65 2.09377 -0.00001 0.00000 -0.00003 -0.00003 2.09374 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13487 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A70 2.09005 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07176 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07922 -0.00000 0.00000 -0.00000 -0.00000 2.07922 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13964 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14453 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D2 3.13266 -0.00000 0.00000 -0.00000 -0.00000 3.13266 D3 0.00749 -0.00000 0.00000 -0.00000 -0.00000 0.00749 D4 -3.10979 -0.00000 0.00000 -0.00000 -0.00000 -3.10979 D5 1.16525 0.00000 0.00000 0.00000 0.00000 1.16525 D6 -0.95029 0.00000 0.00000 0.00000 0.00000 -0.95028 D7 -3.04898 0.00000 0.00000 0.00001 0.00001 -3.04897 D8 0.01100 -0.00000 0.00000 -0.00000 -0.00000 0.01100 D9 3.06135 0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01337 0.00000 0.00000 0.00000 0.00000 -0.01337 D11 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0.02075 D103 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02591 0.00000 0.00000 0.00000 0.00000 -0.02591 D106 3.10592 0.00000 0.00000 0.00000 0.00000 3.10593 D107 -3.13264 -0.00000 0.00000 -0.00000 -0.00000 -3.13264 D108 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D109 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D110 0.00232 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D111 0.01289 0.00000 0.00000 0.00000 0.00000 0.01289 D112 -3.12683 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D113 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D116 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13355 0.00000 0.00000 0.00000 0.00000 3.13355 D122 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D123 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032664 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.632454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012271 7.923411 6.659866 2 9 0 -2.049174 10.793186 2.835993 3 9 0 2.376228 9.526235 -0.064751 4 8 0 1.081088 8.396353 4.428534 5 7 0 1.117359 11.148039 5.105515 6 7 0 2.115078 10.853692 5.982968 7 7 0 2.782551 12.458718 4.517539 8 7 0 -0.511884 7.354864 6.482643 9 7 0 3.779230 4.327676 12.021411 10 6 0 3.082985 11.667861 5.588304 11 6 0 1.541900 12.097790 4.238449 12 6 0 -0.119294 10.396056 5.122479 13 6 0 -0.069108 9.166155 4.162595 14 6 0 -1.364719 8.293008 4.346786 15 6 0 -1.340460 7.064375 3.417625 16 6 0 -1.495678 7.844357 5.780198 17 6 0 -2.217954 7.247550 8.040091 18 6 0 -0.891206 7.016371 7.771037 19 6 0 3.001054 4.782520 11.311638 20 6 0 0.107643 6.452030 8.693910 21 6 0 -0.130921 6.383610 10.077528 22 6 0 0.810945 5.836142 10.937200 23 6 0 2.026407 5.347820 10.427269 24 6 0 2.279303 5.421182 9.047598 25 6 0 1.328778 5.967474 8.195007 26 6 0 0.045014 9.656905 2.719832 27 6 0 1.172063 9.350623 1.951491 28 6 0 1.279521 9.836986 0.654246 29 6 0 0.299682 10.632771 0.073021 30 6 0 -0.829604 10.946745 0.828680 31 6 0 -0.933910 10.457197 2.122768 32 1 0 4.037976 11.697774 6.094207 33 1 0 0.920745 12.481629 3.441649 34 1 0 0.968873 8.012931 5.318133 35 1 0 -2.228571 8.914476 4.098852 36 1 0 -2.764307 7.040278 8.948104 37 1 0 -1.052681 6.779175 10.491121 38 1 0 0.619451 5.790602 12.003735 39 1 0 3.218144 5.047906 8.653249 40 1 0 1.522456 6.018297 7.130155 41 1 0 1.961782 8.745098 2.374830 42 1 0 0.425619 10.993394 -0.941070 43 1 0 -1.628521 11.563043 0.432566 44 1 0 -0.946748 11.053405 4.850876 45 1 0 -0.259186 10.057135 6.149216 46 1 0 -0.443675 6.472969 3.611978 47 1 0 -2.221754 6.439122 3.583854 48 1 0 -1.329612 7.378076 2.371036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877004 0.000000 3 F 8.765012 5.440925 0.000000 4 O 4.685948 4.252004 4.810783 0.000000 5 N 5.465169 3.911979 5.562971 2.833972 0.000000 6 N 5.944279 5.219972 6.197197 3.086084 1.360886 7 N 7.664107 5.380257 5.455450 4.405191 2.199196 8 N 2.570329 5.242459 7.478263 2.800290 4.351907 9 N 9.370164 12.654842 13.231354 9.026953 10.071372 10 C 7.233346 5.888916 6.086305 4.006922 2.089734 11 C 6.635449 4.069974 5.081981 3.734852 1.354277 12 C 4.104492 3.018305 5.821647 2.433370 1.447437 13 C 4.054995 2.885787 4.896915 1.409351 2.494928 14 C 2.863804 3.000310 5.914151 2.449354 3.858442 15 C 3.747669 3.839870 5.656984 2.942787 5.056298 16 C 1.755028 4.203604 7.209978 2.961658 4.265849 17 C 1.729956 6.299417 9.591005 5.024616 5.911841 18 C 2.560535 6.321383 8.852972 4.119056 5.311311 19 C 8.225828 11.552898 12.341615 8.007694 9.087579 20 C 4.004518 7.603465 9.555697 4.787632 5.995716 21 C 4.727957 8.692748 10.909981 6.118106 6.998492 22 C 6.104856 9.918776 11.709390 6.999313 7.894219 23 C 6.798181 10.192636 11.298850 6.794998 7.924013 24 C 6.321643 9.283220 9.994786 5.623443 7.048903 25 C 5.002705 7.963484 9.054585 4.488554 6.035554 26 C 5.279760 2.385425 3.633942 2.362648 3.010795 27 C 6.458667 3.638640 2.355013 2.656059 3.630642 28 C 7.625531 4.093233 1.347697 4.044757 4.643162 29 C 7.854692 3.629997 2.357000 4.958090 5.124460 30 C 6.921511 2.353771 3.618484 4.807723 4.703456 31 C 5.596866 1.365794 4.075407 3.691051 3.685342 32 H 8.016968 6.963307 6.738676 4.734663 3.132049 33 H 6.826631 3.469593 4.811198 4.205845 2.141394 34 H 4.202115 4.795774 5.765949 0.975187 3.145815 35 H 2.855729 2.270803 6.238110 3.366153 4.146977 36 H 2.465247 7.207886 10.669425 6.087077 6.834216 37 H 4.452841 8.700935 11.433730 6.627458 7.266416 38 H 6.804059 10.779374 12.754982 8.024133 8.748456 39 H 7.145641 9.725911 9.837061 5.798907 7.362835 40 H 4.941091 7.348192 8.049920 3.626115 5.529695 41 H 6.616487 4.527152 2.594898 2.261625 3.734142 42 H 8.889213 4.520054 2.593332 6.000576 6.087989 43 H 7.344451 2.558534 4.520390 5.773879 5.435857 44 H 4.163615 2.311452 6.126810 3.369038 2.081906 45 H 3.520372 3.837091 6.770572 2.741401 2.043101 46 H 4.241590 4.673763 5.549110 2.586711 5.150122 47 H 3.505693 4.421194 6.632045 3.931031 5.969843 48 H 4.639267 3.520928 4.927565 3.328913 5.260956 6 7 8 9 10 6 N 0.000000 7 N 2.273568 0.000000 8 N 4.403681 6.384690 0.000000 9 N 9.045500 11.109244 7.632528 0.000000 10 C 1.324943 1.364644 5.685497 9.785088 0.000000 11 C 2.218032 1.321883 5.634695 11.222960 2.093297 12 C 2.437681 3.611264 3.354553 9.980931 3.476934 13 C 3.306389 4.370231 2.976483 9.999079 4.269294 14 C 4.619868 5.880658 2.483813 10.054051 5.719534 15 C 5.734165 6.878079 3.188300 10.379108 6.743204 16 C 4.704760 6.417934 1.304179 8.896316 5.968263 17 C 6.000931 8.035527 2.312539 7.768063 7.324641 18 C 5.192299 7.328089 1.385071 6.863508 6.495759 19 C 8.126426 10.253367 6.502067 1.147266 8.953836 20 C 5.545595 7.789577 2.467514 5.391261 6.760351 21 C 6.464639 8.735487 3.743215 4.826472 7.642357 22 C 7.170842 9.431744 4.888709 3.501671 8.232971 23 C 7.076319 9.276935 5.102080 2.579607 8.029624 24 C 6.239478 8.384605 4.255449 3.505581 7.185654 25 C 5.420932 7.600886 2.871424 4.830634 6.508959 26 C 4.045433 4.309990 4.446153 11.351847 4.636954 27 C 4.404691 4.340338 5.229729 11.551216 4.716739 28 C 5.488819 4.904856 6.583334 12.876859 5.563229 29 C 6.186433 5.408555 7.244762 13.950825 6.263908 30 C 5.936877 5.379723 6.705957 13.796038 6.203418 31 C 4.935047 4.853154 5.367596 12.560567 5.441608 32 H 2.102947 2.154300 6.301824 9.461344 1.081130 33 H 3.245754 2.150439 6.130562 12.176625 3.153669 34 H 3.134599 4.867792 1.995440 8.149426 4.230955 35 H 5.116419 6.152097 3.325938 10.949856 6.165406 36 H 6.866043 8.930679 3.354232 7.721484 8.178851 37 H 6.852724 9.091199 4.085557 5.630186 8.064775 38 H 8.007584 10.256018 5.848871 3.482049 9.042617 39 H 6.484929 8.497880 4.893536 3.489708 7.296298 40 H 5.004825 7.063471 2.518774 5.645849 6.060539 41 H 4.181905 4.365300 4.992585 10.764444 4.486208 42 H 7.128541 6.123620 8.320416 14.956752 7.081612 43 H 6.732361 6.078388 7.453797 14.693388 6.985049 44 H 3.270519 3.999211 4.065830 10.908110 4.142475 45 H 2.509835 4.205014 2.734465 9.144298 3.752222 46 H 5.599960 6.859867 3.003849 9.651620 6.582561 47 H 6.637190 7.883551 3.487867 10.567042 7.713481 48 H 6.082093 6.879701 4.192199 11.337326 6.944357 11 12 13 14 15 11 C 0.000000 12 C 2.537119 0.000000 13 C 3.345981 1.560946 0.000000 14 C 4.789210 2.564292 1.573187 0.000000 15 C 5.858073 3.936734 2.566865 1.540606 0.000000 16 C 5.449364 2.972910 2.529603 1.507683 2.492832 17 C 7.218990 4.778067 4.830482 3.932111 4.708582 18 C 6.649813 4.362680 4.279985 3.685039 4.376795 19 C 10.279704 8.919307 8.930339 8.938270 9.293602 20 C 7.333678 5.325595 5.284934 4.945153 5.505557 21 C 8.339366 6.375921 6.537033 6.165181 6.802994 22 C 9.198685 7.447761 7.599918 7.362287 7.917140 23 C 9.170515 7.630827 7.630007 7.559507 7.963508 24 C 8.261282 6.775633 6.588104 6.604841 6.891978 25 C 7.299352 5.581189 5.333478 5.241358 5.581344 26 C 3.241109 2.519138 1.528210 2.548439 3.021203 27 C 3.593589 3.579902 2.542344 3.645716 3.699898 28 C 4.245773 4.715332 3.818027 4.796950 4.710408 29 C 4.586957 5.072337 4.360228 5.148765 5.158478 30 C 4.309926 4.386857 3.855366 4.439114 4.694295 31 C 3.646545 3.108956 2.564287 3.132980 3.654200 32 H 3.135961 4.463364 5.196957 6.620803 7.586834 33 H 1.080766 2.873409 3.534394 4.856661 5.870286 34 H 4.263819 2.627103 1.934579 2.543150 3.137628 35 H 4.936541 2.773436 2.175014 1.092673 2.162333 36 H 8.142647 5.735220 5.889359 4.969941 5.710877 37 H 8.609032 6.540288 6.834862 6.335765 7.085090 38 H 10.046453 8.313100 8.564575 8.296255 8.898597 39 H 8.485348 7.225478 6.923292 7.076648 7.229023 40 H 6.732205 5.088308 4.609609 4.610557 4.803483 41 H 3.858746 3.821794 2.738230 3.893404 3.849292 42 H 5.412318 6.117219 5.443432 6.201516 6.128168 43 H 4.982195 5.063093 4.699996 5.107234 5.406623 44 H 2.767522 1.091126 2.192190 2.837005 4.256945 45 H 3.325541 1.090241 2.185552 2.753742 4.193727 46 H 5.997799 4.216332 2.774298 2.168135 1.091676 47 H 6.827453 4.737620 3.522150 2.180246 1.093277 48 H 5.831682 4.259521 2.827681 2.177595 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446422 0.000000 18 C 2.239283 1.373351 0.000000 19 C 7.758368 6.634564 5.716260 0.000000 20 C 3.605403 2.543371 1.472371 4.244006 0.000000 21 C 4.739555 3.041915 2.509645 3.727705 1.405700 22 C 5.995674 4.422618 3.783497 2.459044 2.430288 23 C 6.342953 5.227064 4.283935 1.432344 2.811666 24 C 5.549609 4.957420 3.771786 2.460628 2.429784 25 C 4.163117 3.773845 2.491639 3.730149 1.405301 26 C 3.876197 6.263480 5.776124 10.311010 6.779732 27 C 4.903536 7.279160 6.600979 10.574739 7.415864 28 C 6.160169 8.572527 7.957176 11.920206 8.801559 29 C 6.600790 9.015121 8.588132 12.954897 9.583069 30 C 5.880986 8.222895 7.977967 12.750060 9.107291 31 C 4.529824 6.853124 6.613928 11.494400 7.765700 32 H 6.750463 7.920077 7.001724 8.724536 7.051511 33 H 5.728193 7.641510 7.203875 11.204494 8.037627 34 H 2.513152 4.260368 3.235702 7.105450 3.817591 35 H 2.123490 4.279266 4.344686 9.820709 5.712801 36 H 3.505937 1.079792 2.212366 6.627454 2.942575 37 H 4.850120 2.754049 2.735177 4.592672 2.164103 38 H 6.886516 5.087636 4.658361 2.677173 3.413850 39 H 6.188269 5.896233 4.641111 2.680408 3.412980 40 H 3.777037 4.041005 2.689359 4.604150 2.152940 41 H 4.935776 7.197779 6.344059 9.831004 6.973289 42 H 7.667024 10.083703 9.667034 13.976289 10.656357 43 H 6.514863 8.766148 8.664238 13.629478 9.868462 44 H 3.385698 5.125581 4.982777 9.831102 6.087142 45 H 2.561537 3.912281 3.503712 8.068539 4.427958 46 H 2.772831 4.832828 4.218216 8.602821 5.111793 47 H 2.706621 4.528975 4.431261 9.473156 5.615953 48 H 3.444906 5.739719 5.429829 10.267713 6.549962 21 22 23 24 25 21 C 0.000000 22 C 1.387757 0.000000 23 C 2.418521 1.405644 0.000000 24 C 2.792168 2.428757 1.404575 0.000000 25 C 2.418218 2.793747 2.419432 1.388829 0.000000 26 C 8.054881 9.094505 9.049791 7.935618 6.725882 27 C 8.748337 9.655307 9.412287 8.186649 7.102939 28 C 10.134762 11.043798 10.780651 9.536627 8.475767 29 C 10.878003 11.886944 11.752563 10.565160 9.422881 30 C 10.336902 11.445167 11.473346 10.380162 9.149564 31 C 8.973132 10.104102 10.189894 9.145461 7.883492 32 H 7.841357 8.259966 7.946304 7.156190 6.677533 33 H 9.073407 10.017876 10.045527 9.117141 8.074349 34 H 5.149376 6.028040 5.858709 4.726870 3.548215 35 H 6.822755 8.091836 8.418713 7.550770 6.173981 36 H 2.939648 4.264842 5.291813 5.298054 4.297838 37 H 1.084975 2.135743 3.396120 3.876857 3.406222 38 H 2.150579 1.084546 2.158894 3.410326 3.878252 39 H 3.876714 3.410623 2.158085 1.084559 2.150650 40 H 3.399135 3.877244 3.402127 2.146148 1.083514 41 H 8.323916 9.115955 8.739991 7.461573 6.479996 42 H 11.956978 12.955270 12.793520 11.587027 10.466301 43 H 11.049643 12.210477 12.324025 11.278844 10.015563 44 H 7.056234 8.206866 8.514077 7.729283 6.498301 45 H 5.379857 6.471998 6.760423 6.027985 4.840683 46 H 6.473726 7.459122 7.335902 6.169832 4.939764 47 H 6.822203 7.977001 8.128354 7.151798 5.838789 48 H 7.862305 8.963187 8.960340 7.837741 6.555568 26 27 28 29 30 26 C 0.000000 27 C 1.397997 0.000000 28 C 2.413106 1.389584 0.000000 29 C 2.832451 2.435899 1.389670 0.000000 30 C 2.450531 2.795529 2.389645 1.394592 0.000000 31 C 1.398301 2.385155 2.727727 2.398757 1.387516 32 H 5.612068 5.557398 6.376895 7.166852 7.209935 33 H 3.044173 3.476626 3.859077 3.892512 3.499600 34 H 3.210504 3.628358 5.017522 5.901066 5.656587 35 H 2.760813 4.045453 5.002304 5.054890 4.096492 36 H 7.316447 8.353759 9.641691 10.052916 9.215672 37 H 8.359378 9.191687 10.561889 11.189991 10.525264 38 H 10.073189 10.678330 12.067304 12.879860 12.392233 39 H 8.155800 8.222736 9.522479 10.645584 10.602097 40 H 5.905358 6.168122 7.521888 8.520075 8.338488 41 H 2.150445 1.081449 2.148979 3.409430 3.876811 42 H 3.915771 3.409221 2.147431 1.083646 2.170201 43 H 3.415504 3.878815 3.388971 2.170862 1.083973 44 H 2.734073 3.974325 4.903841 4.955645 4.025316 45 H 3.466035 4.490938 5.710585 6.128934 5.424471 46 H 3.342483 3.694417 4.799396 5.511874 5.283026 47 H 4.029752 4.760193 5.690959 6.022482 5.463308 48 H 2.684086 3.213306 3.975071 4.304476 3.919728 31 32 33 34 35 31 C 0.000000 32 H 6.483133 0.000000 33 H 3.045902 4.167449 0.000000 34 H 4.450323 4.857958 4.846934 0.000000 35 H 2.821532 7.141275 4.803612 3.538796 0.000000 36 H 7.849261 8.723993 8.573736 5.297110 5.226364 37 H 9.141733 8.333083 9.279410 5.689345 6.841297 38 H 11.037370 9.027930 10.870599 7.053943 8.964206 39 H 9.441778 7.172278 9.364777 4.997359 8.084529 40 H 7.128218 6.297419 7.466042 2.751080 5.625554 41 H 3.373403 5.182919 4.022875 3.191389 4.534313 42 H 3.394544 7.939799 4.654913 6.953841 6.063615 43 H 2.135922 8.011338 4.049338 6.574079 4.562524 44 H 2.792527 5.177698 2.741035 3.623867 2.604540 45 H 4.102144 4.600036 3.821168 2.525390 3.064007 46 H 4.281606 7.317463 6.163980 2.697729 3.063308 47 H 4.465226 8.552165 6.812299 3.957866 2.528369 48 H 3.114354 7.831526 5.679487 3.790970 2.480726 36 37 38 39 40 36 H 0.000000 37 H 2.319212 0.000000 38 H 4.727409 2.461971 0.000000 39 H 6.312385 4.961351 4.304713 0.000000 40 H 4.767151 4.301902 4.961758 2.477263 0.000000 41 H 8.273467 8.878402 10.161039 7.393661 5.499233 42 H 11.117486 12.273549 13.952583 11.627467 9.544596 43 H 9.708749 11.153095 13.125030 11.554948 9.248274 44 H 6.016309 7.077615 9.017398 8.238348 6.053461 45 H 4.817761 5.497890 7.297308 6.591994 4.522024 46 H 5.846487 6.912833 8.486309 6.391724 4.055856 47 H 5.425028 7.013751 8.909962 7.564836 5.174210 48 H 6.740199 8.146850 9.955291 8.098023 5.712487 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960189 2.535914 0.000000 44 H 4.463029 5.952615 4.499557 0.000000 45 H 4.571666 7.184545 6.068190 1.775100 0.000000 46 H 3.532610 6.474578 6.117302 4.771619 4.395208 47 H 4.927599 6.944416 6.044594 4.952030 4.850028 48 H 3.563991 5.207821 4.621792 4.450195 4.753715 46 47 48 46 H 0.000000 47 H 1.778623 0.000000 48 H 1.773144 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320765 0.0727485 0.0650916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8249995817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7663532331 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000547 0.000234 -0.000356 Rot= 1.000000 -0.000001 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120225 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001810 0.000006588 -0.000021737 2 9 0.000001903 0.000001363 -0.000003281 3 9 0.000005310 -0.000000674 -0.000003349 4 8 0.000000103 0.000004884 0.000001766 5 7 0.000002061 0.000004347 -0.000008182 6 7 0.000002282 -0.000002592 -0.000008554 7 7 0.000004718 0.000003009 0.000000435 8 7 -0.000006778 0.000000623 0.000001157 9 7 0.027137287 -0.015857727 0.024748722 10 6 -0.000002182 0.000000830 -0.000001003 11 6 -0.000006817 0.000003853 0.000008779 12 6 -0.000005654 -0.000000458 0.000001495 13 6 0.000000727 -0.000011876 0.000004680 14 6 -0.000004818 -0.000000601 -0.000003974 15 6 -0.000000225 0.000003831 -0.000002734 16 6 -0.000022044 0.000008491 -0.000000497 17 6 0.000026242 -0.000000963 -0.000002869 18 6 -0.000037329 0.000006370 -0.000007254 19 6 -0.026547679 0.015515554 -0.024211541 20 6 0.000076300 -0.000039150 0.000069999 21 6 -0.000061798 0.000039077 -0.000128004 22 6 0.000403415 -0.000164373 -0.000155678 23 6 -0.000764111 0.000446635 -0.000701318 24 6 -0.000074471 -0.000029567 0.000460032 25 6 -0.000118140 0.000066495 -0.000039996 26 6 0.000012474 0.000001102 0.000002972 27 6 -0.000001294 0.000000128 -0.000001203 28 6 -0.000004678 0.000001740 0.000003331 29 6 0.000001452 -0.000000253 -0.000000371 30 6 -0.000000635 -0.000000279 -0.000000038 31 6 -0.000001464 -0.000000319 0.000000890 32 1 -0.000000384 0.000000646 0.000000533 33 1 -0.000000554 -0.000000061 0.000000484 34 1 -0.000007116 -0.000009365 0.000007890 35 1 0.000004056 0.000002904 -0.000002238 36 1 0.000002727 0.000000841 -0.000002379 37 1 -0.000010643 0.000004300 -0.000010684 38 1 -0.000008424 0.000000504 0.000017764 39 1 0.000015242 -0.000004152 -0.000010526 40 1 -0.000011391 0.000004407 -0.000005404 41 1 -0.000000030 0.000000362 0.000001317 42 1 0.000000415 0.000000055 -0.000000243 43 1 0.000000088 -0.000000141 -0.000000308 44 1 -0.000006923 -0.000008360 0.000001283 45 1 0.000008474 0.000002966 0.000001434 46 1 0.000002880 0.000002227 -0.000002694 47 1 0.000003225 -0.000001940 0.000004105 48 1 -0.000003988 -0.000001278 -0.000003011 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137287 RMS 0.004665086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040005061 RMS 0.002481840 Search for a local minimum. Step number 282 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312005 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 -0.00002 0.00000 -0.00002 -0.00002 3.31650 R2 3.26914 0.00002 0.00000 0.00003 0.00003 3.26917 R3 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58097 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55921 -0.00000 0.00000 -0.00000 -0.00000 2.55921 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73527 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46455 R14 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R15 2.16802 0.04001 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94976 -0.00000 0.00000 -0.00000 -0.00000 2.94976 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06026 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97289 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59526 -0.00001 0.00000 -0.00002 -0.00002 2.59524 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78238 0.00005 0.00000 0.00007 0.00007 2.78244 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65639 -0.00012 0.00000 -0.00014 -0.00014 2.65624 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62248 0.00012 0.00000 0.00015 0.00015 2.62263 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05031 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65426 -0.00034 0.00000 -0.00043 -0.00043 2.65383 R40 2.62451 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.64183 -0.00000 0.00000 -0.00000 -0.00000 2.64183 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62609 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86814 -0.00001 0.00000 -0.00001 -0.00001 1.86813 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91204 A4 2.10186 0.00000 0.00000 0.00001 0.00001 2.10186 A5 2.26487 -0.00000 0.00000 -0.00000 -0.00000 2.26487 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96726 0.00001 0.00000 0.00002 0.00002 1.96727 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14790 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90923 -0.00000 0.00000 -0.00000 -0.00000 1.90922 A17 1.85685 0.00000 0.00000 0.00000 0.00000 1.85685 A18 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A19 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A20 1.90117 0.00000 0.00000 0.00000 0.00000 1.90117 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A23 1.86774 0.00000 0.00000 0.00000 0.00000 1.86775 A24 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A25 1.90703 -0.00000 0.00000 -0.00000 -0.00000 1.90703 A26 1.92865 0.00000 0.00000 0.00000 0.00000 1.92866 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92624 -0.00001 0.00000 -0.00001 -0.00001 1.92623 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91501 0.00000 0.00000 0.00001 0.00001 1.91501 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A34 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90212 0.00000 0.00000 0.00000 0.00000 1.90212 A37 1.89432 -0.00000 0.00000 -0.00000 -0.00000 1.89432 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 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Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032644 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.381168D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012819 7.923863 6.659255 2 9 0 -2.049240 10.793580 2.835406 3 9 0 2.376335 9.526287 -0.064930 4 8 0 1.080715 8.396517 4.428240 5 7 0 1.117117 11.148218 5.105202 6 7 0 2.114761 10.853814 5.982720 7 7 0 2.782427 12.458805 4.517340 8 7 0 -0.512460 7.355163 6.482214 9 7 0 3.796505 4.317033 12.038017 10 6 0 3.082741 11.667929 5.588123 11 6 0 1.541772 12.097946 4.238168 12 6 0 -0.119585 10.396308 5.122077 13 6 0 -0.069403 9.166400 4.162202 14 6 0 -1.365085 8.293345 4.346289 15 6 0 -1.340835 7.064708 3.417134 16 6 0 -1.496181 7.844714 5.779694 17 6 0 -2.218617 7.247954 8.039541 18 6 0 -0.891873 7.016692 7.770590 19 6 0 3.000446 4.782402 11.311827 20 6 0 0.106909 6.452285 8.693551 21 6 0 -0.131685 6.383853 10.077085 22 6 0 0.810212 5.836286 10.936791 23 6 0 2.025495 5.347977 10.427038 24 6 0 2.278436 5.421322 9.047606 25 6 0 1.328008 5.967676 8.194820 26 6 0 0.044877 9.657141 2.719446 27 6 0 1.171971 9.350774 1.951207 28 6 0 1.279583 9.837123 0.653968 29 6 0 0.299855 10.632976 0.072651 30 6 0 -0.829477 10.947036 0.828207 31 6 0 -0.933936 10.457502 2.122288 32 1 0 4.037701 11.697786 6.094091 33 1 0 0.920691 12.481821 3.441328 34 1 0 0.968389 8.013102 5.317836 35 1 0 -2.228877 8.914867 4.098284 36 1 0 -2.765041 7.040720 8.947517 37 1 0 -1.053443 6.779453 10.490659 38 1 0 0.618665 5.790743 12.003329 39 1 0 3.217304 5.047988 8.653344 40 1 0 1.521806 6.018468 7.129986 41 1 0 1.961607 8.745194 2.374621 42 1 0 0.425909 10.993585 -0.941430 43 1 0 -1.628312 11.563391 0.432017 44 1 0 -0.946977 11.053707 4.850410 45 1 0 -0.259577 10.057396 6.148803 46 1 0 -0.444104 6.473245 3.611557 47 1 0 -2.222183 6.439513 3.583301 48 1 0 -1.329889 7.378402 2.370542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877047 0.000000 3 F 8.765010 5.440928 0.000000 4 O 4.685921 4.252018 4.810778 0.000000 5 N 5.465155 3.911977 5.562962 2.833983 0.000000 6 N 5.944274 5.219973 6.197162 3.086092 1.360884 7 N 7.664097 5.380231 5.455435 4.405218 2.199199 8 N 2.570322 5.242482 7.478236 2.800256 4.351891 9 N 9.397191 12.680948 13.252718 9.051321 10.094956 10 C 7.233341 5.888903 6.086267 4.006941 2.089735 11 C 6.635431 4.069949 5.081985 3.734873 1.354276 12 C 4.104474 3.018321 5.821648 2.433370 1.447441 13 C 4.054981 2.885803 4.896917 1.409350 2.494931 14 C 2.863801 3.000336 5.914155 2.449347 3.858443 15 C 3.747670 3.839887 5.656986 2.942781 5.056299 16 C 1.755017 4.203632 7.209972 2.961640 4.265842 17 C 1.729970 6.299458 9.590977 5.024568 5.911813 18 C 2.560554 6.321426 8.852944 4.119020 5.311294 19 C 8.226455 11.553497 12.341983 8.008181 9.088054 20 C 4.004573 7.603532 9.555667 4.787611 5.995712 21 C 4.728015 8.692792 10.909882 6.118021 6.998450 22 C 6.104986 9.918854 11.709257 6.999228 7.894190 23 C 6.798234 10.192691 11.298795 6.794982 7.924007 24 C 6.321733 9.283392 9.994930 5.623599 7.049011 25 C 5.002740 7.963572 9.054621 4.488602 6.035580 26 C 5.279759 2.385428 3.633947 2.362649 3.010788 27 C 6.458658 3.638640 2.355017 2.656055 3.630633 28 C 7.625532 4.093231 1.347701 4.044752 4.643150 29 C 7.854709 3.629994 2.357002 4.958089 5.124447 30 C 6.921538 2.353767 3.618487 4.807725 4.703445 31 C 5.596888 1.365793 4.075411 3.691055 3.685333 32 H 8.016965 6.963294 6.738626 4.734680 3.132049 33 H 6.826606 3.469552 4.811229 4.205866 2.141392 34 H 4.202069 4.795790 5.765952 0.975195 3.145836 35 H 2.855736 2.270836 6.238122 3.366149 4.146977 36 H 2.465254 7.207929 10.669395 6.087026 6.834185 37 H 4.452919 8.701019 11.433675 6.627401 7.266401 38 H 6.804190 10.779467 12.754864 8.024059 8.748437 39 H 7.145732 9.726085 9.837210 5.799066 7.362941 40 H 4.941147 7.348298 8.049958 3.626170 5.529725 41 H 6.616464 4.527152 2.594901 2.261614 3.734135 42 H 8.889233 4.520051 2.593333 6.000574 6.087975 43 H 7.344489 2.558528 4.520392 5.773882 5.435845 44 H 4.163598 2.311469 6.126824 3.369038 2.081907 45 H 3.520350 3.837116 6.770567 2.741393 2.043106 46 H 4.241587 4.673775 5.549099 2.586701 5.150123 47 H 3.505695 4.421216 6.632053 3.931021 5.969842 48 H 4.639272 3.520939 4.927578 3.328918 5.260962 6 7 8 9 10 6 N 0.000000 7 N 2.273568 0.000000 8 N 4.403675 6.384683 0.000000 9 N 9.067767 11.130022 7.659267 0.000000 10 C 1.324944 1.364643 5.685493 9.805420 0.000000 11 C 2.218027 1.321886 5.634680 11.245625 2.093294 12 C 2.437687 3.611271 3.354532 10.006176 3.476940 13 C 3.306392 4.370239 2.976464 10.024474 4.269299 14 C 4.619875 5.880662 2.483813 10.080464 5.719540 15 C 5.734170 6.878084 3.188305 10.404884 6.743210 16 C 4.704765 6.417934 1.304186 8.923209 5.968267 17 C 6.000909 8.035503 2.312516 7.794858 7.324618 18 C 5.192286 7.328077 1.385074 6.890572 6.495747 19 C 8.126860 10.253767 6.502674 1.173725 8.954219 20 C 5.545587 7.789572 2.467554 5.418290 6.760341 21 C 6.464588 8.735437 3.743198 4.852594 7.642302 22 C 7.170792 9.431688 4.888732 3.526865 8.232904 23 C 7.076311 9.276926 5.102122 2.606640 8.029612 24 C 6.239575 8.384718 4.255594 3.530800 7.185752 25 C 5.420952 7.600918 2.871491 4.856775 6.508982 26 C 4.045418 4.309980 4.446139 11.376609 4.636938 27 C 4.404666 4.340330 5.229703 11.574561 4.716716 28 C 5.488787 4.904834 6.583311 12.899723 5.563193 29 C 6.186402 5.408519 7.244750 13.974537 6.263866 30 C 5.936854 5.379685 6.705956 13.820872 6.203382 31 C 4.935033 4.853127 5.367597 12.585869 5.441584 32 H 2.102947 2.154299 6.301824 9.479660 1.081130 33 H 3.245749 2.150440 6.130542 12.199883 3.153666 34 H 3.134627 4.867834 1.995388 8.174351 4.230994 35 H 5.116426 6.152096 3.325941 10.976551 6.165409 36 H 6.866016 8.930651 3.354208 7.747486 8.178823 37 H 6.852697 9.091176 4.085552 5.655070 8.064743 38 H 8.007542 10.255971 5.848894 3.503097 9.042558 39 H 6.485018 8.497992 4.893670 3.510809 7.296390 40 H 5.004836 7.063500 2.518849 5.670795 6.060550 41 H 4.181880 4.365307 4.992546 10.786876 4.486192 42 H 7.128507 6.123579 8.320405 14.980097 7.081565 43 H 6.732340 6.078343 7.453804 14.718613 6.985012 44 H 3.270524 3.999212 4.065811 10.933668 4.142478 45 H 2.509850 4.205024 2.734442 9.169864 3.752236 46 H 5.599964 6.859875 3.003852 9.676634 6.582568 47 H 6.637194 7.883554 3.487874 10.593005 7.713486 48 H 6.082100 6.879709 4.192204 11.362745 6.944364 11 12 13 14 15 11 C 0.000000 12 C 2.537120 0.000000 13 C 3.345986 1.560946 0.000000 14 C 4.789207 2.564288 1.573184 0.000000 15 C 5.858073 3.936730 2.566861 1.540606 0.000000 16 C 5.449354 2.972896 2.529592 1.507682 2.492836 17 C 7.218961 4.778040 4.830457 3.932107 4.708580 18 C 6.649796 4.362665 4.279973 3.685052 4.376809 19 C 10.280154 8.919839 8.930876 8.938864 9.294182 20 C 7.333674 5.325603 5.284945 4.945196 5.505598 21 C 8.339322 6.375896 6.536995 6.165181 6.802982 22 C 9.198648 7.447766 7.599898 7.362321 7.917150 23 C 9.170507 7.630834 7.630015 7.559546 7.963549 24 C 8.261398 6.775748 6.588257 6.605009 6.892174 25 C 7.299384 5.581223 5.333536 5.241438 5.581441 26 C 3.241102 2.519137 1.528211 2.548441 3.021204 27 C 3.593591 3.579898 2.542342 3.645714 3.699897 28 C 4.245768 4.715331 3.818027 4.796952 4.710410 29 C 4.586941 5.072341 4.360232 5.148775 5.158485 30 C 4.309902 4.386863 3.855373 4.439128 4.694305 31 C 3.646523 3.108962 2.564295 3.132993 3.654209 32 H 3.135959 4.463371 5.196962 6.620810 7.586841 33 H 1.080766 2.873406 3.534397 4.856652 5.870282 34 H 4.263849 2.627104 1.934580 2.543136 3.137616 35 H 4.936533 2.773434 2.175013 1.092672 2.162330 36 H 8.142613 5.735189 5.889331 4.969934 5.710874 37 H 8.609017 6.540291 6.834854 6.335793 7.085106 38 H 10.046426 8.313114 8.564565 8.296297 8.898617 39 H 8.485464 7.225593 6.923447 7.076818 7.229225 40 H 6.732241 5.088353 4.609681 4.610658 4.803603 41 H 3.858759 3.821786 2.738222 3.893395 3.849285 42 H 5.412301 6.117224 5.443436 6.201527 6.128176 43 H 4.982165 5.063102 4.700004 5.107251 5.406636 44 H 2.767517 1.091126 2.192189 2.836997 4.256937 45 H 3.325543 1.090241 2.185549 2.753739 4.193723 46 H 5.997801 4.216326 2.774292 2.168134 1.091676 47 H 6.827450 4.737613 3.522144 2.180243 1.093276 48 H 5.831687 4.259523 2.827686 2.177599 1.092647 16 17 18 19 20 16 C 0.000000 17 C 2.446414 0.000000 18 C 2.239302 1.373342 0.000000 19 C 7.758988 6.635166 5.716866 0.000000 20 C 3.605457 2.543402 1.472406 4.244577 0.000000 21 C 4.739571 3.041964 2.509640 3.728200 1.405623 22 C 5.995738 4.422745 3.783554 2.459360 2.430270 23 C 6.343004 5.227098 4.283966 1.432918 2.811663 24 C 5.549757 4.957446 3.771848 2.460937 2.429767 25 C 4.163189 3.773828 2.491642 3.730637 1.405227 26 C 3.876193 6.263465 5.776117 10.311521 6.779741 27 C 4.903526 7.279131 6.600955 10.575185 7.415848 28 C 6.160164 8.572507 7.957157 11.920634 8.801545 29 C 6.600795 9.015121 8.588130 12.955365 9.583075 30 C 5.880997 8.222910 7.977981 12.750581 9.107319 31 C 4.529835 6.853136 6.613944 11.494944 7.765734 32 H 6.750471 7.920056 7.001713 8.724861 7.051496 33 H 5.728176 7.641478 7.203856 11.204963 8.037624 34 H 2.513120 4.260298 3.235647 7.105956 3.817559 35 H 2.123491 4.279277 4.344707 9.821318 5.712853 36 H 3.505925 1.079790 2.212350 6.628031 2.942593 37 H 4.850153 2.754107 2.735172 4.593097 2.164036 38 H 6.886581 5.087755 4.658407 2.677276 3.413819 39 H 6.188415 5.896257 4.641163 2.680503 3.412950 40 H 3.777129 4.041001 2.689362 4.604566 2.152874 41 H 4.935756 7.197730 6.344017 9.831406 6.973250 42 H 7.667029 10.083705 9.667033 13.976743 10.656361 43 H 6.514881 8.766177 8.664263 13.630021 9.868503 44 H 3.385680 5.125561 4.982768 9.831649 6.087158 45 H 2.561522 3.912249 3.503693 8.069084 4.427966 46 H 2.772835 4.832817 4.218221 8.603373 5.111822 47 H 2.706624 4.528981 4.431281 9.473752 5.616004 48 H 3.444912 5.739722 5.429845 10.268281 6.550003 21 22 23 24 25 21 C 0.000000 22 C 1.387837 0.000000 23 C 2.418456 1.405421 0.000000 24 C 2.791948 2.428353 1.404347 0.000000 25 C 2.418022 2.793525 2.419363 1.388906 0.000000 26 C 8.054840 9.094472 9.049791 7.935777 6.725942 27 C 8.748259 9.655217 9.412258 8.186802 7.102985 28 C 10.134687 11.043706 10.780617 9.536779 8.475813 29 C 10.877958 11.886893 11.752548 10.565318 9.422937 30 C 10.336891 11.445166 11.473356 10.380326 9.149631 31 C 8.973128 10.104115 10.189914 9.145626 7.883563 32 H 7.841295 8.259879 7.946287 7.156275 6.677549 33 H 9.073367 10.017850 10.045520 9.117263 8.074385 34 H 5.149279 6.027952 5.858696 4.727022 3.548258 35 H 6.822779 8.091903 8.418760 7.550928 6.174056 36 H 2.939722 4.265009 5.291843 5.298031 4.297793 37 H 1.084980 2.135838 3.396032 3.876640 3.406049 38 H 2.150632 1.084559 2.158681 3.409928 3.878043 39 H 3.876506 3.410226 2.157868 1.084571 2.150700 40 H 3.398960 3.877025 3.402031 2.146239 1.083517 41 H 8.323807 9.115822 8.739942 7.461718 6.480028 42 H 11.956932 12.955213 12.793500 11.587183 10.466356 43 H 11.049654 12.210504 12.324047 11.279010 10.015636 44 H 7.056229 8.206901 8.514090 7.729392 6.498334 45 H 5.379840 6.472020 6.760435 6.028080 4.840704 46 H 6.473689 7.459094 7.335934 6.170040 4.939866 47 H 6.822208 7.977037 8.128405 7.151987 5.838886 48 H 7.862292 8.963190 8.960378 7.837943 6.555668 26 27 28 29 30 26 C 0.000000 27 C 1.397996 0.000000 28 C 2.413108 1.389584 0.000000 29 C 2.832453 2.435899 1.389669 0.000000 30 C 2.450533 2.795528 2.389644 1.394592 0.000000 31 C 1.398302 2.385154 2.727728 2.398759 1.387517 32 H 5.612050 5.557369 6.376850 7.166802 7.209895 33 H 3.044172 3.476644 3.859093 3.892512 3.499579 34 H 3.210509 3.628361 5.017524 5.901071 5.656594 35 H 2.760819 4.045457 5.002315 5.054909 4.096515 36 H 7.316431 8.353728 9.641670 10.052917 9.215688 37 H 8.359375 9.191648 10.561858 11.189993 10.525298 38 H 10.073169 10.678255 12.067228 12.879827 12.392249 39 H 8.155963 8.222894 9.522636 10.645745 10.602263 40 H 5.905431 6.168176 7.521941 8.520142 8.338569 41 H 2.150443 1.081449 2.148979 3.409429 3.876810 42 H 3.915774 3.409221 2.147431 1.083646 2.170202 43 H 3.415506 3.878814 3.388970 2.170862 1.083973 44 H 2.734077 3.974330 4.903852 4.955662 4.025333 45 H 3.466033 4.490930 5.710581 6.128938 5.424481 46 H 3.342478 3.694406 4.799386 5.511868 5.283026 47 H 4.029756 4.760194 5.690967 6.022496 5.463326 48 H 2.684095 3.213316 3.975082 4.304488 3.919740 31 32 33 34 35 31 C 0.000000 32 H 6.483108 0.000000 33 H 3.045878 4.167447 0.000000 34 H 4.450332 4.857998 4.846959 0.000000 35 H 2.821552 7.141280 4.803596 3.538784 0.000000 36 H 7.849273 8.723967 8.573700 5.297038 5.226372 37 H 9.141770 8.333040 9.279401 5.689270 6.841352 38 H 11.037399 9.027849 10.870585 7.053865 8.964284 39 H 9.441945 7.172353 9.364904 4.997513 8.084690 40 H 7.128304 6.297416 7.466088 2.751131 5.625652 41 H 3.373402 5.182897 4.022904 3.191388 4.534309 42 H 3.394545 7.939742 4.654914 6.953846 6.063636 43 H 2.135923 8.011295 4.049307 6.574088 4.562551 44 H 2.792539 5.177701 2.741023 3.623864 2.604534 45 H 4.102154 4.600051 3.821164 2.525380 3.064008 46 H 4.281608 7.317471 6.163979 2.697718 3.063305 47 H 4.465240 8.552172 6.812290 3.957845 2.528365 48 H 3.114365 7.831534 5.679488 3.790972 2.480725 36 37 38 39 40 36 H 0.000000 37 H 2.319292 0.000000 38 H 4.727567 2.462044 0.000000 39 H 6.312367 4.961147 4.304301 0.000000 40 H 4.767124 4.301759 4.961552 2.477331 0.000000 41 H 8.273415 8.878330 10.160920 7.393813 5.499268 42 H 11.117490 12.273551 13.952545 11.627627 9.544660 43 H 9.708782 11.153153 13.125076 11.555115 9.248362 44 H 6.016287 7.077640 9.017443 8.238459 6.053510 45 H 4.817726 5.497895 7.297336 6.592086 4.522055 46 H 5.846473 6.912822 8.486290 6.391939 4.055979 47 H 5.425031 7.013780 8.910005 7.565032 5.174331 48 H 6.740200 8.146869 9.955306 8.098234 5.712608 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.463029 5.952633 4.499577 0.000000 45 H 4.571650 7.184549 6.068204 1.775100 0.000000 46 H 3.532592 6.474572 6.117304 4.771611 4.395203 47 H 4.927592 6.944433 6.044616 4.952019 4.850020 48 H 3.563998 5.207834 4.621803 4.450195 4.753718 46 47 48 46 H 0.000000 47 H 1.778624 0.000000 48 H 1.773145 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319349 0.0726961 0.0650407 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9529724568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.8943402869 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000521 -0.000241 0.000368 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157224 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000217 -0.000008906 0.000010787 2 9 -0.000000877 -0.000000569 0.000001828 3 9 -0.000002206 0.000001025 0.000002405 4 8 -0.000004576 -0.000004647 0.000014821 5 7 -0.000004508 0.000001493 -0.000008843 6 7 0.000003642 -0.000007082 -0.000003914 7 7 -0.000003563 -0.000001167 0.000000107 8 7 0.000001245 -0.000010254 -0.000004216 9 7 -0.015867494 0.009274228 -0.014472130 10 6 0.000000382 0.000000120 0.000001378 11 6 -0.000003458 0.000009789 0.000004418 12 6 0.000000602 0.000003848 -0.000000408 13 6 0.000005373 -0.000002797 0.000002384 14 6 -0.000005773 0.000003356 -0.000006910 15 6 -0.000001876 -0.000001848 -0.000000004 16 6 0.000009460 -0.000000586 0.000001043 17 6 -0.000012404 0.000010935 0.000004638 18 6 0.000021223 -0.000008191 0.000002611 19 6 0.015522182 -0.009072760 0.014159060 20 6 -0.000044208 0.000025293 -0.000040564 21 6 0.000030616 -0.000035031 0.000072755 22 6 -0.000236003 0.000097580 0.000091266 23 6 0.000446557 -0.000261418 0.000410363 24 6 0.000043427 0.000017307 -0.000268670 25 6 0.000075057 -0.000025009 0.000025387 26 6 0.000009318 0.000000582 -0.000000124 27 6 0.000000159 -0.000001813 0.000000163 28 6 0.000003542 -0.000000267 -0.000001554 29 6 -0.000000223 0.000000314 0.000000294 30 6 0.000000304 -0.000000662 -0.000000416 31 6 0.000001029 -0.000000582 -0.000000948 32 1 -0.000000708 0.000000579 0.000000583 33 1 -0.000000414 0.000000552 0.000000222 34 1 0.000001189 0.000000362 -0.000007197 35 1 0.000003416 0.000004359 -0.000001968 36 1 -0.000001603 0.000001945 0.000001620 37 1 0.000004522 -0.000005785 0.000006043 38 1 0.000004046 -0.000000746 -0.000010450 39 1 -0.000008643 0.000003315 0.000006611 40 1 0.000006540 -0.000003737 0.000003305 41 1 0.000000846 0.000000724 -0.000000235 42 1 0.000000381 -0.000000020 0.000000155 43 1 0.000000279 -0.000000212 -0.000000139 44 1 -0.000007633 -0.000008716 0.000000795 45 1 0.000009551 0.000005664 0.000003691 46 1 0.000002916 0.000002472 -0.000003676 47 1 0.000002839 -0.000003428 0.000002307 48 1 -0.000004254 0.000000392 0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867494 RMS 0.002727902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023392898 RMS 0.001451254 Search for a local minimum. Step number 283 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311986 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00001 0.00000 0.00002 0.00002 3.31652 R2 3.26917 -0.00001 0.00000 -0.00003 -0.00003 3.26914 R3 2.58097 0.00000 0.00000 0.00000 0.00000 2.58098 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55921 0.00000 0.00000 0.00000 0.00000 2.55921 R9 2.73527 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57880 0.00000 0.00000 0.00000 0.00000 2.57880 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.46455 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94976 0.00000 0.00000 0.00000 0.00000 2.94976 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R21 2.97289 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59524 0.00001 0.00000 0.00002 0.00002 2.59526 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78244 -0.00003 0.00000 -0.00007 -0.00007 2.78238 R32 2.70782 -0.00051 0.00000 -0.00109 -0.00109 2.70674 R33 2.65624 0.00007 0.00000 0.00015 0.00015 2.65639 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62263 -0.00007 0.00000 -0.00015 -0.00015 2.62248 R36 2.05031 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65383 0.00020 0.00000 0.00043 0.00043 2.65426 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62451 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.64183 0.00000 0.00000 0.00000 0.00000 2.64183 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64241 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62609 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86813 0.00000 0.00000 0.00001 0.00001 1.86814 A3 1.91204 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10186 -0.00000 0.00000 -0.00001 -0.00001 2.10186 A5 2.26487 0.00000 0.00000 0.00000 0.00000 2.26487 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96727 -0.00001 0.00000 -0.00001 -0.00001 1.96726 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01420 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14790 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90922 0.00000 0.00000 0.00000 0.00000 1.90923 A17 1.85685 -0.00000 0.00000 -0.00000 -0.00000 1.85685 A18 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A19 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A20 1.90117 0.00000 0.00000 0.00000 0.00000 1.90117 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A23 1.86775 0.00000 0.00000 0.00000 0.00000 1.86775 A24 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A25 1.90703 0.00000 0.00000 0.00000 0.00000 1.90703 A26 1.92866 -0.00000 0.00000 -0.00001 -0.00001 1.92865 A27 1.93804 -0.00000 0.00000 -0.00000 -0.00000 1.93804 A28 1.92623 0.00000 0.00000 0.00001 0.00001 1.92624 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91501 -0.00000 0.00000 -0.00001 -0.00001 1.91501 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A34 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90212 -0.00000 0.00000 -0.00000 -0.00000 1.90212 A37 1.89432 0.00000 0.00000 0.00000 0.00000 1.89432 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16306 0.00000 0.00000 0.00001 0.00001 2.16306 A42 1.93162 -0.00001 0.00000 -0.00002 -0.00002 1.93161 A43 2.11015 0.00000 0.00000 0.00001 0.00001 2.11015 A44 2.24111 0.00000 0.00000 0.00001 0.00001 2.24112 A45 1.98849 0.00001 0.00000 0.00002 0.00002 1.98851 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21069 -0.00001 0.00000 -0.00001 -0.00001 2.21068 A48 2.11824 -0.00002 0.00000 -0.00004 -0.00004 2.11820 A49 2.09344 -0.00002 0.00000 -0.00005 -0.00005 2.09339 A50 2.07150 0.00004 0.00000 0.00009 0.00009 2.07160 A51 2.11032 0.00001 0.00000 0.00003 0.00003 2.11035 A52 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A53 2.07637 -0.00002 0.00000 -0.00003 -0.00003 2.07634 A54 2.09355 -0.00004 0.00000 -0.00009 -0.00009 2.09346 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10123 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09970 -0.00000 0.00000 -0.00001 -0.00001 2.09969 A59 2.08733 0.00001 0.00000 0.00002 0.00002 2.08735 A60 2.09486 -0.00004 0.00000 -0.00009 -0.00009 2.09477 A61 2.08864 0.00002 0.00000 0.00004 0.00004 2.08868 A62 2.09969 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10875 0.00001 0.00000 0.00003 0.00003 2.10878 A64 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A65 2.09377 -0.00001 0.00000 -0.00003 -0.00003 2.09374 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13487 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A70 2.09005 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07176 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07922 -0.00000 0.00000 -0.00000 -0.00000 2.07922 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13964 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14453 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D2 3.13265 -0.00000 0.00000 -0.00000 -0.00000 3.13265 D3 0.00749 -0.00000 0.00000 -0.00000 -0.00000 0.00749 D4 -3.10979 -0.00000 0.00000 -0.00000 -0.00000 -3.10979 D5 1.16526 0.00000 0.00000 0.00000 0.00000 1.16526 D6 -0.95028 0.00000 0.00000 0.00000 0.00000 -0.95028 D7 -3.04897 0.00000 0.00000 0.00000 0.00000 -3.04896 D8 0.01100 -0.00000 0.00000 -0.00000 -0.00000 0.01100 D9 3.06135 0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01337 0.00000 0.00000 0.00000 0.00000 -0.01337 D11 3.12864 0.00000 0.00000 0.00000 0.00000 3.12864 D12 -3.05257 0.00000 0.00000 0.00000 0.00000 -3.05257 D13 0.08944 0.00000 0.00000 0.00000 0.00000 0.08944 D14 -1.58674 0.00001 0.00000 0.00001 0.00001 -1.58672 D15 2.55777 0.00001 0.00000 0.00001 0.00001 2.55778 D16 0.50673 0.00001 0.00000 0.00002 0.00002 0.50674 D17 1.44292 0.00001 0.00000 0.00001 0.00001 1.44294 D18 -0.69576 0.00001 0.00000 0.00002 0.00002 -0.69575 D19 -2.74680 0.00001 0.00000 0.00002 0.00002 -2.74678 D20 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00555 D21 3.12869 -0.00000 0.00000 -0.00000 -0.00000 3.12869 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13620 0.00000 0.00000 0.00000 0.00000 -3.13620 D24 0.00917 -0.00000 0.00000 -0.00000 -0.00000 0.00917 D25 -3.13287 -0.00000 0.00000 -0.00000 -0.00000 -3.13287 D26 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D27 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D28 0.01295 0.00000 0.00000 0.00000 0.00000 0.01295 D29 -3.13905 -0.00000 0.00000 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-1.04645 D48 -0.03466 0.00000 0.00000 0.00000 0.00000 -0.03466 D49 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 D51 -1.06391 0.00000 0.00000 0.00000 0.00000 -1.06391 D52 -2.13103 -0.00000 0.00000 -0.00000 -0.00000 -2.13103 D53 1.04662 -0.00000 0.00000 -0.00000 -0.00000 1.04662 D54 0.99789 -0.00000 0.00000 -0.00000 -0.00000 0.99788 D55 3.09682 -0.00000 0.00000 -0.00000 -0.00000 3.09681 D56 -1.08948 -0.00000 0.00000 -0.00000 -0.00000 -1.08948 D57 -1.13624 -0.00001 0.00000 -0.00001 -0.00001 -1.13625 D58 0.96269 -0.00000 0.00000 -0.00001 -0.00001 0.96268 D59 3.05958 -0.00000 0.00000 -0.00001 -0.00001 3.05957 D60 3.07455 -0.00000 0.00000 -0.00001 -0.00001 3.07454 D61 -1.10970 -0.00000 0.00000 -0.00001 -0.00001 -1.10971 D62 0.98719 -0.00000 0.00000 -0.00001 -0.00001 0.98718 D63 2.35503 0.00000 0.00000 0.00000 0.00000 2.35504 D64 -0.79599 0.00000 0.00000 0.00000 0.00000 -0.79599 D65 -1.78701 0.00000 0.00000 0.00001 0.00001 -1.78701 D66 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0.02075 D103 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02591 0.00000 0.00000 0.00000 0.00000 -0.02591 D106 3.10593 0.00000 0.00000 0.00000 0.00000 3.10593 D107 -3.13264 -0.00000 0.00000 -0.00000 -0.00000 -3.13264 D108 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D109 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D110 0.00232 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D111 0.01289 0.00000 0.00000 0.00000 0.00000 0.01289 D112 -3.12683 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D113 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D114 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D115 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D116 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D117 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D118 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13355 0.00000 0.00000 0.00000 0.00000 3.13355 D122 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D123 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032664 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.632398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012272 7.923418 6.659873 2 9 0 -2.049154 10.793199 2.836004 3 9 0 2.376232 9.526206 -0.064747 4 8 0 1.081092 8.396342 4.428544 5 7 0 1.117365 11.148054 5.105494 6 7 0 2.115120 10.853706 5.982907 7 7 0 2.782518 12.458769 4.517484 8 7 0 -0.511887 7.354865 6.482653 9 7 0 3.779219 4.327656 12.021416 10 6 0 3.083001 11.667897 5.588224 11 6 0 1.541862 12.097828 4.238430 12 6 0 -0.119276 10.396054 5.122488 13 6 0 -0.069099 9.166153 4.162604 14 6 0 -1.364716 8.293016 4.346796 15 6 0 -1.340468 7.064383 3.417634 16 6 0 -1.495677 7.844364 5.780208 17 6 0 -2.217960 7.247551 8.040097 18 6 0 -0.891212 7.016368 7.771045 19 6 0 3.001044 4.782502 11.311643 20 6 0 0.107636 6.452022 8.693918 21 6 0 -0.130948 6.383557 10.077530 22 6 0 0.810917 5.836085 10.937201 23 6 0 2.026397 5.347805 10.427275 24 6 0 2.279312 5.421211 9.047610 25 6 0 1.328789 5.967506 8.195020 26 6 0 0.045026 9.656901 2.719840 27 6 0 1.172070 9.350608 1.951498 28 6 0 1.279529 9.836968 0.654251 29 6 0 0.299695 10.632759 0.073027 30 6 0 -0.829587 10.946743 0.828687 31 6 0 -0.933894 10.457198 2.122777 32 1 0 4.038010 11.697814 6.094094 33 1 0 0.920673 12.481673 3.441660 34 1 0 0.968871 8.012916 5.318139 35 1 0 -2.228564 8.914491 4.098864 36 1 0 -2.764315 7.040280 8.948109 37 1 0 -1.052723 6.779087 10.491122 38 1 0 0.619408 5.790511 12.003732 39 1 0 3.218168 5.047967 8.653265 40 1 0 1.522482 6.018361 7.130172 41 1 0 1.961785 8.745078 2.374837 42 1 0 0.425632 10.993378 -0.941065 43 1 0 -1.628500 11.563046 0.432574 44 1 0 -0.946744 11.053392 4.850902 45 1 0 -0.259142 10.057131 6.149227 46 1 0 -0.443683 6.472975 3.611978 47 1 0 -2.221762 6.439131 3.583871 48 1 0 -1.329630 7.378085 2.371045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877008 0.000000 3 F 8.765011 5.440925 0.000000 4 O 4.685949 4.252005 4.810783 0.000000 5 N 5.465188 3.911949 5.562960 2.833989 0.000000 6 N 5.944327 5.219946 6.197141 3.086081 1.360886 7 N 7.664126 5.380199 5.455440 4.405232 2.199196 8 N 2.570328 5.242459 7.478261 2.800290 4.351932 9 N 9.370166 12.654839 13.231350 9.026949 10.071409 10 C 7.233388 5.888872 6.086250 4.006939 2.089734 11 C 6.635452 4.069920 5.082002 3.734896 1.354278 12 C 4.104499 3.018304 5.821649 2.433370 1.447437 13 C 4.054998 2.885787 4.896915 1.409351 2.494929 14 C 2.863803 3.000310 5.914149 2.449354 3.858444 15 C 3.747664 3.839869 5.656979 2.942789 5.056302 16 C 1.755027 4.203605 7.209977 2.961658 4.265864 17 C 1.729956 6.299420 9.591004 5.024618 5.911871 18 C 2.560535 6.321385 8.852972 4.119057 5.311344 19 C 8.225830 11.552897 12.341611 8.007691 9.087617 20 C 4.004519 7.603467 9.555697 4.787632 5.995753 21 C 4.727957 8.692764 10.909994 6.118120 6.998561 22 C 6.104856 9.918789 11.709400 6.999324 7.894285 23 C 6.798183 10.192636 11.298847 6.794995 7.924051 24 C 6.321645 9.283207 9.994770 5.623426 7.048911 25 C 5.002707 7.963470 9.054569 4.488534 6.035557 26 C 5.279762 2.385426 3.633941 2.362649 3.010780 27 C 6.458667 3.638640 2.355013 2.656060 3.630633 28 C 7.625531 4.093233 1.347697 4.044757 4.643146 29 C 7.854692 3.629997 2.357000 4.958091 5.124436 30 C 6.921512 2.353771 3.618484 4.807723 4.703427 31 C 5.596869 1.365795 4.075407 3.691051 3.685315 32 H 8.017023 6.963263 6.738598 4.734674 3.132049 33 H 6.826612 3.469529 4.811271 4.205900 2.141394 34 H 4.202114 4.795773 5.765949 0.975187 3.145848 35 H 2.855730 2.270803 6.238108 3.366153 4.146969 36 H 2.465246 7.207890 10.669424 6.087079 6.834247 37 H 4.452841 8.700965 11.433755 6.627483 7.266509 38 H 6.804059 10.779394 12.755000 8.024150 8.748538 39 H 7.145643 9.725888 9.837033 5.798878 7.362820 40 H 4.941095 7.348165 8.049890 3.626074 5.529665 41 H 6.616487 4.527152 2.594898 2.261625 3.734144 42 H 8.889213 4.520054 2.593332 6.000577 6.087963 43 H 7.344452 2.558534 4.520390 5.773879 5.435824 44 H 4.163595 2.311454 6.126833 3.369039 2.081904 45 H 3.520400 3.837106 6.770565 2.741386 2.043102 46 H 4.241591 4.673757 5.549094 2.586709 5.150129 47 H 3.505681 4.421199 6.632043 3.931030 5.969846 48 H 4.639258 3.520924 4.927567 3.328923 5.260957 6 7 8 9 10 6 N 0.000000 7 N 2.273568 0.000000 8 N 4.403725 6.384733 0.000000 9 N 9.045559 11.109339 7.632528 0.000000 10 C 1.324943 1.364644 5.685548 9.785183 0.000000 11 C 2.218032 1.321883 5.634724 11.223021 2.093297 12 C 2.437682 3.611264 3.354553 9.980929 3.476934 13 C 3.306380 4.370238 2.976483 9.999076 4.269291 14 C 4.619876 5.880661 2.483814 10.054051 5.719541 15 C 5.734168 6.878087 3.188302 10.379111 6.743210 16 C 4.704794 6.417956 1.304179 8.896317 5.968296 17 C 6.000997 8.035569 2.312538 7.768065 7.324706 18 C 5.192362 7.328143 1.385071 6.863509 6.495829 19 C 8.126487 10.253459 6.502067 1.147266 8.953932 20 C 5.545664 7.789647 2.467514 5.391261 6.760435 21 C 6.464749 8.735594 3.743220 4.826472 7.642485 22 C 7.170947 9.431856 4.888712 3.501671 8.233101 23 C 7.076385 9.277023 5.102080 2.579607 8.029719 24 C 6.239501 8.384658 4.255446 3.505581 7.185705 25 C 5.420951 7.600927 2.871419 4.830634 6.509001 26 C 4.045397 4.309971 4.446153 11.351844 4.636920 27 C 4.404646 4.340333 5.229729 11.551212 4.716700 28 C 5.488765 4.904832 6.583333 12.876855 5.563173 29 C 6.186378 5.408504 7.244761 13.950821 6.263841 30 C 5.936829 5.379660 6.705956 13.796035 6.203354 31 C 4.935009 4.853104 5.367595 12.560564 5.441558 32 H 2.102947 2.154301 6.301884 9.461467 1.081130 33 H 3.245754 2.150439 6.130580 12.176678 3.153669 34 H 3.134627 4.867850 1.995436 8.149425 4.231001 35 H 5.116421 6.152080 3.325938 10.949856 6.165400 36 H 6.866114 8.930723 3.354232 7.721489 8.178922 37 H 6.852864 9.091326 4.085566 5.630185 8.064929 38 H 8.007710 10.256150 5.848875 3.482049 9.042771 39 H 6.484916 8.497910 4.893531 3.489708 7.296316 40 H 5.004797 7.063475 2.518765 5.645849 6.060534 41 H 4.181865 4.365322 4.992584 10.764440 4.486185 42 H 7.128483 6.123564 8.320415 14.956748 7.081539 43 H 6.732315 6.078313 7.453796 14.693385 6.984981 44 H 3.270524 3.999206 4.065810 10.908094 4.142476 45 H 2.509843 4.205014 2.734464 9.144279 3.752227 46 H 5.599963 6.859886 3.003857 9.651629 6.582572 47 H 6.637198 7.883558 3.487862 10.567037 7.713490 48 H 6.082088 6.879702 4.192203 11.337333 6.944353 11 12 13 14 15 11 C 0.000000 12 C 2.537119 0.000000 13 C 3.345993 1.560946 0.000000 14 C 4.789210 2.564291 1.573187 0.000000 15 C 5.858080 3.936733 2.566865 1.540606 0.000000 16 C 5.449374 2.972911 2.529603 1.507683 2.492832 17 C 7.219011 4.778074 4.830485 3.932111 4.708578 18 C 6.649846 4.362685 4.279987 3.685040 4.376794 19 C 10.279764 8.919305 8.930337 8.938269 9.293605 20 C 7.333724 5.325598 5.284936 4.945154 5.505558 21 C 8.339441 6.375948 6.537049 6.165187 6.802990 22 C 9.198763 7.447783 7.599930 7.362291 7.917138 23 C 9.170572 7.630826 7.630006 7.559507 7.963510 24 C 8.261311 6.775610 6.588089 6.604837 6.891985 25 C 7.299373 5.581163 5.333461 5.241354 5.581352 26 C 3.241105 2.519138 1.528210 2.548438 3.021201 27 C 3.593609 3.579903 2.542344 3.645715 3.699895 28 C 4.245780 4.715333 3.818027 4.796948 4.710403 29 C 4.586938 5.072339 4.360227 5.148763 5.158472 30 C 4.309886 4.386858 3.855366 4.439112 4.694290 31 C 3.646509 3.108956 2.564287 3.132978 3.654196 32 H 3.135961 4.463365 5.196951 6.620812 7.586840 33 H 1.080766 2.873409 3.534414 4.856657 5.870295 34 H 4.263871 2.627107 1.934579 2.543146 3.137624 35 H 4.936520 2.773433 2.175014 1.092673 2.162333 36 H 8.142667 5.735227 5.889361 4.969940 5.710873 37 H 8.609125 6.540337 6.834891 6.335776 7.085084 38 H 10.046546 8.313135 8.564595 8.296261 8.898592 39 H 8.485359 7.225439 6.923266 7.076641 7.229034 40 H 6.732196 5.088257 4.609575 4.610548 4.803497 41 H 3.858789 3.821796 2.738230 3.893404 3.849290 42 H 5.412297 6.117221 5.443432 6.201514 6.128162 43 H 4.982142 5.063094 4.699996 5.107232 5.406618 44 H 2.767514 1.091126 2.192188 2.836988 4.256932 45 H 3.325538 1.090241 2.185550 2.753753 4.193734 46 H 5.997817 4.216329 2.774294 2.168135 1.091676 47 H 6.827457 4.737618 3.522150 2.180246 1.093277 48 H 5.831687 4.259522 2.827686 2.177595 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446422 0.000000 18 C 2.239283 1.373351 0.000000 19 C 7.758368 6.634567 5.716261 0.000000 20 C 3.605404 2.543372 1.472371 4.244007 0.000000 21 C 4.739559 3.041913 2.509646 3.727705 1.405700 22 C 5.995677 4.422617 3.783498 2.459044 2.430289 23 C 6.342953 5.227066 4.283936 1.432344 2.811667 24 C 5.549607 4.957425 3.771786 2.460628 2.429784 25 C 4.163114 3.773849 2.491640 3.730149 1.405301 26 C 3.876197 6.263482 5.776125 10.311008 6.779732 27 C 4.903536 7.279161 6.600980 10.574736 7.415864 28 C 6.160168 8.572527 7.957176 11.920203 8.801558 29 C 6.600789 9.015122 8.588133 12.954894 9.583069 30 C 5.880985 8.222897 7.977968 12.750057 9.107291 31 C 4.529824 6.853126 6.613930 11.494397 7.765701 32 H 6.750504 7.920160 7.001809 8.724658 7.051614 33 H 5.728192 7.641509 7.203891 11.204544 8.037657 34 H 2.513148 4.260367 3.235701 7.105448 3.817591 35 H 2.123490 4.279267 4.344686 9.820708 5.712802 36 H 3.505936 1.079792 2.212367 6.627459 2.942577 37 H 4.850127 2.754044 2.735179 4.592672 2.164104 38 H 6.886519 5.087634 4.658361 2.677173 3.413850 39 H 6.188266 5.896238 4.641112 2.680408 3.412980 40 H 3.777032 4.041011 2.689359 4.604149 2.152940 41 H 4.935776 7.197779 6.344060 9.831001 6.973289 42 H 7.667022 10.083703 9.667034 13.976286 10.656357 43 H 6.514862 8.766150 8.664239 13.629476 9.868462 44 H 3.385676 5.125562 4.982758 9.831087 6.087125 45 H 2.561549 3.912301 3.503718 8.068522 4.427955 46 H 2.772836 4.832832 4.218222 8.602830 5.111801 47 H 2.706616 4.528963 4.431252 9.473151 5.615945 48 H 3.444906 5.739714 5.429830 10.267720 6.549966 21 22 23 24 25 21 C 0.000000 22 C 1.387757 0.000000 23 C 2.418521 1.405644 0.000000 24 C 2.792168 2.428757 1.404575 0.000000 25 C 2.418217 2.793747 2.419432 1.388829 0.000000 26 C 8.054895 9.094517 9.049790 7.935602 6.725866 27 C 8.748350 9.655317 9.412285 8.186633 7.102922 28 C 10.134775 11.043809 10.780649 9.536611 8.475750 29 C 10.878017 11.886955 11.752561 10.565144 9.422865 30 C 10.336917 11.445179 11.473345 10.380147 9.149548 31 C 8.973147 10.104114 10.189893 9.145446 7.883476 32 H 7.841512 8.260126 7.946425 7.156258 6.677590 33 H 9.073460 10.017934 10.045572 9.117165 8.074364 34 H 5.149390 6.028051 5.858707 4.726854 3.548195 35 H 6.822761 8.091840 8.418713 7.550765 6.173975 36 H 2.939643 4.264840 5.291817 5.298062 4.297847 37 H 1.084975 2.135742 3.396120 3.876856 3.406222 38 H 2.150579 1.084546 2.158894 3.410326 3.878252 39 H 3.876714 3.410623 2.158085 1.084559 2.150650 40 H 3.399134 3.877244 3.402126 2.146148 1.083514 41 H 8.323929 9.115965 8.739989 7.461557 6.479978 42 H 11.956992 12.955282 12.793518 11.587011 10.466285 43 H 11.049658 12.210489 12.324024 11.278830 10.015548 44 H 7.056240 8.206869 8.514061 7.729248 6.498262 45 H 5.379883 6.472012 6.760409 6.027946 4.840643 46 H 6.473728 7.459125 7.335910 6.169847 4.939780 47 H 6.822184 7.976984 8.128348 7.151803 5.838796 48 H 7.862305 8.963188 8.960346 7.837752 6.555578 26 27 28 29 30 26 C 0.000000 27 C 1.397997 0.000000 28 C 2.413106 1.389584 0.000000 29 C 2.832451 2.435899 1.389669 0.000000 30 C 2.450531 2.795529 2.389645 1.394592 0.000000 31 C 1.398301 2.385155 2.727727 2.398757 1.387516 32 H 5.612026 5.557345 6.376821 7.166770 7.209862 33 H 3.044194 3.476687 3.859131 3.892530 3.499578 34 H 3.210503 3.628358 5.017521 5.901065 5.656586 35 H 2.760812 4.045453 5.002303 5.054888 4.096491 36 H 7.316449 8.353760 9.641691 10.052917 9.215673 37 H 8.359407 9.191713 10.561915 11.190019 10.525293 38 H 10.073208 10.678348 12.067323 12.879880 12.392253 39 H 8.155773 8.222707 9.522451 10.645556 10.602070 40 H 5.905326 6.168089 7.521857 8.520045 8.338458 41 H 2.150445 1.081449 2.148979 3.409430 3.876811 42 H 3.915771 3.409221 2.147431 1.083646 2.170201 43 H 3.415504 3.878815 3.388971 2.170862 1.083973 44 H 2.734085 3.974342 4.903862 4.955667 4.025334 45 H 3.466035 4.490932 5.710582 6.128936 5.424478 46 H 3.342473 3.694404 4.799381 5.511858 5.283013 47 H 4.029754 4.760193 5.690958 6.022481 5.463309 48 H 2.684089 3.213311 3.975072 4.304473 3.919723 31 32 33 34 35 31 C 0.000000 32 H 6.483079 0.000000 33 H 3.045877 4.167449 0.000000 34 H 4.450322 4.858003 4.846987 0.000000 35 H 2.821531 7.141273 4.803581 3.538793 0.000000 36 H 7.849263 8.724084 8.573731 5.297110 5.226363 37 H 9.141762 8.333265 9.279476 5.689370 6.841309 38 H 11.037390 9.028117 10.870670 7.053960 8.964214 39 H 9.441752 7.172306 9.364790 4.997332 8.084520 40 H 7.128188 6.297422 7.466036 2.751036 5.625543 41 H 3.373403 5.182879 4.022955 3.191390 4.534313 42 H 3.394544 7.939708 4.654929 6.953841 6.063613 43 H 2.135922 8.011261 4.049291 6.574079 4.562522 44 H 2.792540 5.177700 2.741021 3.623863 2.604520 45 H 4.102152 4.600043 3.821163 2.525378 3.064024 46 H 4.281596 7.317473 6.164002 2.697724 3.063308 47 H 4.465228 8.552176 6.812300 3.957856 2.528373 48 H 3.114351 7.831520 5.679497 3.790974 2.480722 36 37 38 39 40 36 H 0.000000 37 H 2.319193 0.000000 38 H 4.727402 2.461969 0.000000 39 H 6.312396 4.961351 4.304713 0.000000 40 H 4.767163 4.301903 4.961758 2.477262 0.000000 41 H 8.273467 8.878427 10.161056 7.393632 5.499199 42 H 11.117486 12.273576 13.952603 11.627439 9.544566 43 H 9.708750 11.153124 13.125051 11.554922 9.248246 44 H 6.016289 7.077640 9.017412 8.238300 6.053403 45 H 4.817781 5.497944 7.297336 6.591935 4.521957 46 H 5.846491 6.912832 8.486310 6.391743 4.055881 47 H 5.425015 7.013725 8.909939 7.564849 5.174231 48 H 6.740193 8.146847 9.955290 8.098037 5.712502 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960189 2.535914 0.000000 44 H 4.463044 5.952638 4.499574 0.000000 45 H 4.571654 7.184547 6.068200 1.775101 0.000000 46 H 3.532598 6.474562 6.117289 4.771606 4.395209 47 H 4.927598 6.944415 6.044596 4.952014 4.850037 48 H 3.564000 5.207817 4.621785 4.450188 4.753724 46 47 48 46 H 0.000000 47 H 1.778623 0.000000 48 H 1.773144 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320764 0.0727483 0.0650915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8243189240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7656725514 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000547 0.000234 -0.000356 Rot= 1.000000 -0.000001 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120226 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001800 0.000006627 -0.000021725 2 9 0.000001903 0.000001359 -0.000003283 3 9 0.000005309 -0.000000675 -0.000003349 4 8 0.000000091 0.000004810 0.000001604 5 7 0.000002179 0.000004152 -0.000008227 6 7 0.000002228 -0.000002508 -0.000008467 7 7 0.000004713 0.000003019 0.000000447 8 7 -0.000006763 0.000000674 0.000001176 9 7 0.027137266 -0.015857810 0.024748703 10 6 -0.000002185 0.000000840 -0.000000997 11 6 -0.000006815 0.000003854 0.000008784 12 6 -0.000005673 -0.000000425 0.000001571 13 6 0.000000706 -0.000011772 0.000004672 14 6 -0.000004756 -0.000000613 -0.000003913 15 6 -0.000000199 0.000003822 -0.000002720 16 6 -0.000022042 0.000008430 -0.000000515 17 6 0.000026234 -0.000000987 -0.000002874 18 6 -0.000037331 0.000006379 -0.000007253 19 6 -0.026547659 0.015515632 -0.024211522 20 6 0.000076299 -0.000039159 0.000070000 21 6 -0.000061771 0.000039140 -0.000127994 22 6 0.000403420 -0.000164367 -0.000155678 23 6 -0.000764111 0.000446642 -0.000701318 24 6 -0.000074476 -0.000029578 0.000460031 25 6 -0.000118173 0.000066418 -0.000040006 26 6 0.000012333 0.000001054 0.000002945 27 6 -0.000001264 0.000000185 -0.000001181 28 6 -0.000004678 0.000001739 0.000003330 29 6 0.000001448 -0.000000261 -0.000000375 30 6 -0.000000626 -0.000000265 -0.000000032 31 6 -0.000001470 -0.000000325 0.000000888 32 1 -0.000000383 0.000000643 0.000000530 33 1 -0.000000540 -0.000000091 0.000000458 34 1 -0.000007059 -0.000009265 0.000007939 35 1 0.000004024 0.000002860 -0.000002239 36 1 0.000002720 0.000000804 -0.000002391 37 1 -0.000010636 0.000004318 -0.000010684 38 1 -0.000008423 0.000000505 0.000017764 39 1 0.000015242 -0.000004153 -0.000010525 40 1 -0.000011389 0.000004416 -0.000005404 41 1 -0.000000035 0.000000352 0.000001313 42 1 0.000000420 0.000000063 -0.000000240 43 1 0.000000086 -0.000000145 -0.000000309 44 1 -0.000006842 -0.000008265 0.000001266 45 1 0.000008364 0.000002915 0.000001401 46 1 0.000002863 0.000002210 -0.000002671 47 1 0.000003207 -0.000001921 0.000004080 48 1 -0.000003954 -0.000001278 -0.000003011 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137266 RMS 0.004665087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040005068 RMS 0.002481840 Search for a local minimum. Step number 284 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312005 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 -0.00002 0.00000 -0.00002 -0.00002 3.31650 R2 3.26914 0.00002 0.00000 0.00003 0.00003 3.26917 R3 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58097 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55921 -0.00000 0.00000 -0.00000 -0.00000 2.55921 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73527 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46455 R14 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R15 2.16802 0.04001 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94976 -0.00000 0.00000 -0.00000 -0.00000 2.94976 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06026 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97289 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59526 -0.00001 0.00000 -0.00002 -0.00002 2.59524 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78238 0.00005 0.00000 0.00007 0.00007 2.78244 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65639 -0.00012 0.00000 -0.00014 -0.00014 2.65624 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62248 0.00012 0.00000 0.00015 0.00015 2.62263 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05031 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65426 -0.00034 0.00000 -0.00043 -0.00043 2.65383 R40 2.62451 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.64183 -0.00000 0.00000 -0.00000 -0.00000 2.64183 R44 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62609 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86814 -0.00001 0.00000 -0.00001 -0.00001 1.86813 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91204 A4 2.10186 0.00000 0.00000 0.00001 0.00001 2.10187 A5 2.26487 -0.00000 0.00000 -0.00000 -0.00000 2.26487 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96726 0.00001 0.00000 0.00002 0.00002 1.96727 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14790 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90923 -0.00000 0.00000 -0.00000 -0.00000 1.90922 A17 1.85685 0.00000 0.00000 0.00000 0.00000 1.85686 A18 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A19 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A20 1.90117 0.00000 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0.00001 2.09615 A58 2.09969 0.00001 0.00000 0.00001 0.00001 2.09970 A59 2.08735 -0.00002 0.00000 -0.00002 -0.00002 2.08733 A60 2.09477 0.00007 0.00000 0.00009 0.00009 2.09486 A61 2.08868 -0.00003 0.00000 -0.00004 -0.00004 2.08864 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10878 -0.00002 0.00000 -0.00003 -0.00003 2.10875 A64 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A65 2.09374 0.00002 0.00000 0.00003 0.00003 2.09377 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09294 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 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-0.00000 -0.00000 -3.13998 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13355 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D122 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D123 -0.00807 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032644 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.381111D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012820 7.923870 6.659262 2 9 0 -2.049220 10.793593 2.835417 3 9 0 2.376339 9.526259 -0.064926 4 8 0 1.080719 8.396507 4.428250 5 7 0 1.117124 11.148233 5.105181 6 7 0 2.114803 10.853828 5.982659 7 7 0 2.782394 12.458856 4.517285 8 7 0 -0.512463 7.355164 6.482224 9 7 0 3.796494 4.317013 12.038022 10 6 0 3.082757 11.667965 5.588043 11 6 0 1.541735 12.097984 4.238149 12 6 0 -0.119567 10.396306 5.122085 13 6 0 -0.069394 9.166398 4.162211 14 6 0 -1.365083 8.293352 4.346299 15 6 0 -1.340844 7.064716 3.417143 16 6 0 -1.496181 7.844721 5.779704 17 6 0 -2.218623 7.247955 8.039547 18 6 0 -0.891878 7.016690 7.770598 19 6 0 3.000436 4.782384 11.311832 20 6 0 0.106901 6.452277 8.693559 21 6 0 -0.131712 6.383800 10.077087 22 6 0 0.810184 5.836230 10.936792 23 6 0 2.025486 5.347962 10.427044 24 6 0 2.278445 5.421350 9.047618 25 6 0 1.328018 5.967707 8.194833 26 6 0 0.044888 9.657137 2.719455 27 6 0 1.171978 9.350759 1.951214 28 6 0 1.279591 9.837105 0.653974 29 6 0 0.299867 10.632964 0.072657 30 6 0 -0.829460 10.947034 0.828214 31 6 0 -0.933920 10.457504 2.122297 32 1 0 4.037734 11.697826 6.093978 33 1 0 0.920620 12.481865 3.441339 34 1 0 0.968386 8.013087 5.317842 35 1 0 -2.228870 8.914882 4.098296 36 1 0 -2.765049 7.040722 8.947522 37 1 0 -1.053485 6.779365 10.490660 38 1 0 0.618621 5.790652 12.003326 39 1 0 3.217328 5.048048 8.653359 40 1 0 1.521831 6.018532 7.130003 41 1 0 1.961610 8.745174 2.374628 42 1 0 0.425922 10.993569 -0.941426 43 1 0 -1.628292 11.563394 0.432025 44 1 0 -0.946974 11.053694 4.850436 45 1 0 -0.259532 10.057392 6.148815 46 1 0 -0.444112 6.473251 3.611557 47 1 0 -2.222191 6.439523 3.583317 48 1 0 -1.329907 7.378411 2.370551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877051 0.000000 3 F 8.765009 5.440928 0.000000 4 O 4.685922 4.252018 4.810779 0.000000 5 N 5.465174 3.911948 5.562952 2.834000 0.000000 6 N 5.944322 5.219947 6.197106 3.086089 1.360884 7 N 7.664116 5.380174 5.455425 4.405258 2.199199 8 N 2.570322 5.242482 7.478235 2.800256 4.351916 9 N 9.397193 12.680946 13.252714 9.051317 10.094992 10 C 7.233382 5.888860 6.086213 4.006958 2.089735 11 C 6.635434 4.069895 5.082007 3.734917 1.354277 12 C 4.104481 3.018319 5.821650 2.433370 1.447441 13 C 4.054985 2.885803 4.896916 1.409350 2.494933 14 C 2.863800 3.000336 5.914153 2.449348 3.858445 15 C 3.747665 3.839886 5.656982 2.942783 5.056303 16 C 1.755016 4.203633 7.209971 2.961640 4.265857 17 C 1.729970 6.299462 9.590976 5.024569 5.911843 18 C 2.560554 6.321428 8.852944 4.119021 5.311327 19 C 8.226456 11.553496 12.341980 8.008177 9.088092 20 C 4.004574 7.603533 9.555667 4.787611 5.995750 21 C 4.728016 8.692808 10.909895 6.118035 6.998519 22 C 6.104987 9.918867 11.709268 6.999238 7.894256 23 C 6.798236 10.192690 11.298792 6.794980 7.924045 24 C 6.321735 9.283379 9.994914 5.623582 7.049019 25 C 5.002742 7.963557 9.054605 4.488583 6.035584 26 C 5.279761 2.385428 3.633947 2.362649 3.010773 27 C 6.458658 3.638640 2.355017 2.656055 3.630624 28 C 7.625532 4.093231 1.347701 4.044753 4.643135 29 C 7.854709 3.629994 2.357002 4.958090 5.124423 30 C 6.921539 2.353767 3.618487 4.807725 4.703416 31 C 5.596890 1.365793 4.075411 3.691056 3.685307 32 H 8.017020 6.963251 6.738548 4.734690 3.132049 33 H 6.826588 3.469488 4.811301 4.205921 2.141392 34 H 4.202068 4.795789 5.765953 0.975195 3.145868 35 H 2.855737 2.270835 6.238120 3.366149 4.146969 36 H 2.465253 7.207932 10.669394 6.087028 6.834215 37 H 4.452919 8.701049 11.433700 6.627427 7.266494 38 H 6.804190 10.779487 12.754882 8.024076 8.748518 39 H 7.145734 9.726061 9.837181 5.799037 7.362926 40 H 4.941151 7.348271 8.049927 3.626130 5.529695 41 H 6.616464 4.527152 2.594901 2.261615 3.734137 42 H 8.889233 4.520051 2.593333 6.000575 6.087950 43 H 7.344490 2.558528 4.520392 5.773883 5.435812 44 H 4.163577 2.311471 6.126846 3.369039 2.081906 45 H 3.520379 3.837132 6.770560 2.741378 2.043107 46 H 4.241588 4.673769 5.549083 2.586699 5.150129 47 H 3.505684 4.421221 6.632050 3.931019 5.969845 48 H 4.639264 3.520934 4.927581 3.328928 5.260962 6 7 8 9 10 6 N 0.000000 7 N 2.273568 0.000000 8 N 4.403719 6.384727 0.000000 9 N 9.067825 11.130116 7.659266 0.000000 10 C 1.324944 1.364643 5.685544 9.805516 0.000000 11 C 2.218027 1.321885 5.634708 11.245686 2.093294 12 C 2.437688 3.611271 3.354532 10.006174 3.476941 13 C 3.306383 4.370246 2.976464 10.024471 4.269296 14 C 4.619883 5.880665 2.483814 10.080463 5.719547 15 C 5.734173 6.878092 3.188307 10.404887 6.743215 16 C 4.704798 6.417955 1.304186 8.923209 5.968300 17 C 6.000974 8.035546 2.312516 7.794860 7.324684 18 C 5.192349 7.328131 1.385074 6.890573 6.495817 19 C 8.126922 10.253859 6.502674 1.173725 8.954315 20 C 5.545656 7.789642 2.467554 5.418291 6.760425 21 C 6.464698 8.735544 3.743203 4.852594 7.642430 22 C 7.170896 9.431800 4.888735 3.526865 8.233033 23 C 7.076376 9.277013 5.102123 2.606640 8.029707 24 C 6.239597 8.384770 4.255591 3.530800 7.185803 25 C 5.420970 7.600959 2.871487 4.856775 6.509024 26 C 4.045383 4.309961 4.446138 11.376606 4.636904 27 C 4.404621 4.340325 5.229703 11.574557 4.716677 28 C 5.488733 4.904811 6.583311 12.899719 5.563137 29 C 6.186348 5.408469 7.244749 13.974533 6.263800 30 C 5.936807 5.379623 6.705955 13.820869 6.203318 31 C 4.934995 4.853078 5.367597 12.585866 5.441535 32 H 2.102947 2.154299 6.301883 9.479781 1.081130 33 H 3.245749 2.150440 6.130560 12.199935 3.153666 34 H 3.134655 4.867892 1.995385 8.174349 4.231040 35 H 5.116427 6.152078 3.325941 10.976550 6.165403 36 H 6.866086 8.930694 3.354208 7.747492 8.178894 37 H 6.852836 9.091303 4.085561 5.655069 8.064897 38 H 8.007667 10.256104 5.848899 3.503097 9.042711 39 H 6.485005 8.498021 4.893665 3.510810 7.296408 40 H 5.004808 7.063504 2.518840 5.670794 6.060546 41 H 4.181840 4.365329 4.992546 10.786872 4.486169 42 H 7.128450 6.123524 8.320404 14.980094 7.081493 43 H 6.732294 6.078269 7.453803 14.718611 6.984944 44 H 3.270528 3.999207 4.065791 10.933652 4.142478 45 H 2.509858 4.205025 2.734441 9.169845 3.752241 46 H 5.599967 6.859894 3.003860 9.676643 6.582579 47 H 6.637202 7.883561 3.487869 10.593000 7.713495 48 H 6.082095 6.879710 4.192208 11.362752 6.944360 11 12 13 14 15 11 C 0.000000 12 C 2.537120 0.000000 13 C 3.345997 1.560945 0.000000 14 C 4.789207 2.564287 1.573184 0.000000 15 C 5.858080 3.936729 2.566862 1.540606 0.000000 16 C 5.449364 2.972896 2.529592 1.507682 2.492836 17 C 7.218982 4.778047 4.830460 3.932107 4.708577 18 C 6.649829 4.362670 4.279975 3.685053 4.376809 19 C 10.280214 8.919837 8.930874 8.938864 9.294185 20 C 7.333719 5.325606 5.284946 4.945196 5.505599 21 C 8.339396 6.375923 6.537010 6.165187 6.802978 22 C 9.198725 7.447787 7.599910 7.362325 7.917148 23 C 9.170563 7.630833 7.630014 7.559546 7.963551 24 C 8.261427 6.775725 6.588242 6.605005 6.892181 25 C 7.299405 5.581197 5.333519 5.241434 5.581449 26 C 3.241099 2.519137 1.528211 2.548440 3.021203 27 C 3.593611 3.579900 2.542341 3.645713 3.699894 28 C 4.245775 4.715333 3.818027 4.796951 4.710405 29 C 4.586921 5.072343 4.360231 5.148772 5.158479 30 C 4.309862 4.386864 3.855373 4.439126 4.694300 31 C 3.646487 3.108962 2.564294 3.132992 3.654206 32 H 3.135959 4.463371 5.196956 6.620819 7.586847 33 H 1.080766 2.873405 3.534417 4.856648 5.870290 34 H 4.263900 2.627107 1.934579 2.543132 3.137612 35 H 4.936512 2.773431 2.175013 1.092672 2.162330 36 H 8.142633 5.735196 5.889334 4.969933 5.710870 37 H 8.609109 6.540340 6.834883 6.335804 7.085100 38 H 10.046519 8.313148 8.564584 8.296303 8.898611 39 H 8.485475 7.225554 6.923421 7.076811 7.229236 40 H 6.732232 5.088302 4.609647 4.610649 4.803618 41 H 3.858801 3.821788 2.738222 3.893394 3.849283 42 H 5.412279 6.117225 5.443436 6.201524 6.128169 43 H 4.982112 5.063103 4.700004 5.107249 5.406630 44 H 2.767509 1.091126 2.192188 2.836980 4.256925 45 H 3.325541 1.090241 2.185547 2.753750 4.193730 46 H 5.997818 4.216323 2.774288 2.168133 1.091676 47 H 6.827454 4.737611 3.522144 2.180243 1.093276 48 H 5.831691 4.259525 2.827691 2.177599 1.092647 16 17 18 19 20 16 C 0.000000 17 C 2.446414 0.000000 18 C 2.239302 1.373342 0.000000 19 C 7.758988 6.635168 5.716867 0.000000 20 C 3.605457 2.543403 1.472406 4.244577 0.000000 21 C 4.739575 3.041962 2.509641 3.728200 1.405623 22 C 5.995741 4.422744 3.783554 2.459360 2.430270 23 C 6.343005 5.227100 4.283967 1.432918 2.811663 24 C 5.549755 4.957450 3.771848 2.460937 2.429767 25 C 4.163187 3.773832 2.491642 3.730638 1.405227 26 C 3.876193 6.263467 5.776118 10.311519 6.779741 27 C 4.903525 7.279132 6.600956 10.575182 7.415848 28 C 6.160163 8.572507 7.957157 11.920631 8.801544 29 C 6.600793 9.015121 8.588131 12.955362 9.583075 30 C 5.880996 8.222912 7.977982 12.750578 9.107319 31 C 4.529834 6.853139 6.613945 11.494942 7.765735 32 H 6.750511 7.920138 7.001798 8.724983 7.051599 33 H 5.728175 7.641477 7.203872 11.205012 8.037655 34 H 2.513116 4.260297 3.235646 7.105954 3.817558 35 H 2.123491 4.279277 4.344708 9.821317 5.712853 36 H 3.505925 1.079790 2.212351 6.628037 2.942595 37 H 4.850161 2.754101 2.735173 4.593096 2.164037 38 H 6.886585 5.087753 4.658407 2.677276 3.413819 39 H 6.188411 5.896263 4.641163 2.680503 3.412950 40 H 3.777124 4.041008 2.689363 4.604566 2.152874 41 H 4.935755 7.197731 6.344017 9.831403 6.973250 42 H 7.667027 10.083705 9.667033 13.976740 10.656361 43 H 6.514880 8.766179 8.664264 13.630019 9.868503 44 H 3.385658 5.125541 4.982749 9.831633 6.087142 45 H 2.561534 3.912268 3.503700 8.069067 4.427963 46 H 2.772840 4.832820 4.218228 8.603382 5.111830 47 H 2.706619 4.528969 4.431272 9.473747 5.615995 48 H 3.444912 5.739717 5.429846 10.268288 6.550006 21 22 23 24 25 21 C 0.000000 22 C 1.387837 0.000000 23 C 2.418456 1.405421 0.000000 24 C 2.791948 2.428353 1.404347 0.000000 25 C 2.418021 2.793525 2.419363 1.388906 0.000000 26 C 8.054854 9.094484 9.049789 7.935762 6.725925 27 C 8.748273 9.655228 9.412256 8.186786 7.102968 28 C 10.134700 11.043717 10.780615 9.536763 8.475796 29 C 10.877972 11.886905 11.752546 10.565302 9.422921 30 C 10.336905 11.445178 11.473354 10.380311 9.149616 31 C 8.973143 10.104127 10.189913 9.145611 7.883547 32 H 7.841448 8.260038 7.946406 7.156342 6.677605 33 H 9.073421 10.017908 10.045565 9.117287 8.074400 34 H 5.149292 6.027963 5.858694 4.727006 3.548237 35 H 6.822785 8.091908 8.418760 7.550923 6.174051 36 H 2.939716 4.265007 5.291848 5.298039 4.297802 37 H 1.084980 2.135837 3.396031 3.876640 3.406049 38 H 2.150632 1.084559 2.158682 3.409928 3.878042 39 H 3.876506 3.410226 2.157868 1.084571 2.150700 40 H 3.398960 3.877024 3.402031 2.146238 1.083517 41 H 8.323820 9.115832 8.739940 7.461701 6.480011 42 H 11.956946 12.955225 12.793498 11.587167 10.466340 43 H 11.049669 12.210516 12.324045 11.278995 10.015621 44 H 7.056235 8.206904 8.514074 7.729357 6.498295 45 H 5.379865 6.472034 6.760421 6.028041 4.840664 46 H 6.473692 7.459097 7.335943 6.170054 4.939882 47 H 6.822189 7.977020 8.128399 7.151992 5.838893 48 H 7.862292 8.963191 8.960384 7.837954 6.555678 26 27 28 29 30 26 C 0.000000 27 C 1.397996 0.000000 28 C 2.413108 1.389584 0.000000 29 C 2.832453 2.435899 1.389669 0.000000 30 C 2.450533 2.795528 2.389644 1.394592 0.000000 31 C 1.398302 2.385154 2.727727 2.398758 1.387517 32 H 5.612008 5.557316 6.376776 7.166720 7.209822 33 H 3.044193 3.476705 3.859147 3.892530 3.499558 34 H 3.210508 3.628360 5.017524 5.901071 5.656594 35 H 2.760819 4.045456 5.002314 5.054907 4.096513 36 H 7.316433 8.353728 9.641670 10.052917 9.215689 37 H 8.359403 9.191675 10.561884 11.190021 10.525326 38 H 10.073189 10.678273 12.067246 12.879846 12.392269 39 H 8.155936 8.222866 9.522607 10.645718 10.602237 40 H 5.905399 6.168143 7.521910 8.520112 8.338539 41 H 2.150443 1.081449 2.148979 3.409429 3.876810 42 H 3.915774 3.409221 2.147431 1.083646 2.170202 43 H 3.415506 3.878814 3.388970 2.170862 1.083973 44 H 2.734089 3.974347 4.903873 4.955683 4.025351 45 H 3.466033 4.490924 5.710578 6.128940 5.424488 46 H 3.342468 3.694393 4.799370 5.511853 5.283012 47 H 4.029757 4.760194 5.690965 6.022496 5.463327 48 H 2.684099 3.213321 3.975083 4.304485 3.919734 31 32 33 34 35 31 C 0.000000 32 H 6.483054 0.000000 33 H 3.045854 4.167447 0.000000 34 H 4.450331 4.858043 4.847011 0.000000 35 H 2.821551 7.141277 4.803566 3.538781 0.000000 36 H 7.849275 8.724058 8.573695 5.297038 5.226371 37 H 9.141799 8.333221 9.279467 5.689295 6.841365 38 H 11.037419 9.028035 10.870655 7.053881 8.964291 39 H 9.441919 7.172381 9.364917 4.997487 8.084682 40 H 7.128275 6.297419 7.466081 2.751087 5.625642 41 H 3.373402 5.182857 4.022983 3.191388 4.534309 42 H 3.394545 7.939651 4.654930 6.953845 6.063634 43 H 2.135923 8.011219 4.049260 6.574087 4.562549 44 H 2.792553 5.177703 2.741009 3.623860 2.604513 45 H 4.102161 4.600057 3.821159 2.525367 3.064024 46 H 4.281597 7.317481 6.164001 2.697713 3.063305 47 H 4.465243 8.552182 6.812291 3.957836 2.528369 48 H 3.114362 7.831527 5.679498 3.790975 2.480722 36 37 38 39 40 36 H 0.000000 37 H 2.319274 0.000000 38 H 4.727561 2.462042 0.000000 39 H 6.312378 4.961147 4.304301 0.000000 40 H 4.767136 4.301759 4.961551 2.477330 0.000000 41 H 8.273416 8.878355 10.160937 7.393784 5.499234 42 H 11.117490 12.273578 13.952564 11.627599 9.544630 43 H 9.708783 11.153182 13.125097 11.555090 9.248334 44 H 6.016266 7.077666 9.017457 8.238411 6.053452 45 H 4.817746 5.497949 7.297364 6.592028 4.521988 46 H 5.846478 6.912821 8.486291 6.391957 4.056004 47 H 5.425019 7.013754 8.909983 7.565044 5.174352 48 H 6.740194 8.146866 9.955305 8.098248 5.712624 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.463043 5.952656 4.499593 0.000000 45 H 4.571639 7.184551 6.068214 1.775100 0.000000 46 H 3.532581 6.474556 6.117292 4.771598 4.395203 47 H 4.927591 6.944432 6.044618 4.952004 4.850029 48 H 3.564007 5.207830 4.621796 4.450188 4.753727 46 47 48 46 H 0.000000 47 H 1.778623 0.000000 48 H 1.773145 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319349 0.0726959 0.0650406 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9522952185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.8936630247 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000521 -0.000241 0.000368 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157225 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000208 -0.000008868 0.000010799 2 9 -0.000000877 -0.000000573 0.000001826 3 9 -0.000002207 0.000001024 0.000002405 4 8 -0.000004587 -0.000004719 0.000014660 5 7 -0.000004391 0.000001300 -0.000008887 6 7 0.000003589 -0.000006998 -0.000003828 7 7 -0.000003568 -0.000001157 0.000000119 8 7 0.000001261 -0.000010202 -0.000004198 9 7 -0.015867473 0.009274272 -0.014472112 10 6 0.000000379 0.000000131 0.000001384 11 6 -0.000003457 0.000009789 0.000004422 12 6 0.000000583 0.000003881 -0.000000333 13 6 0.000005352 -0.000002694 0.000002376 14 6 -0.000005712 0.000003344 -0.000006849 15 6 -0.000001850 -0.000001858 0.000000010 16 6 0.000009463 -0.000000646 0.000001024 17 6 -0.000012414 0.000010910 0.000004632 18 6 0.000021223 -0.000008183 0.000002613 19 6 0.015522161 -0.009072804 0.014159042 20 6 -0.000044211 0.000025285 -0.000040564 21 6 0.000030642 -0.000034971 0.000072765 22 6 -0.000236008 0.000097566 0.000091264 23 6 0.000446557 -0.000261416 0.000410363 24 6 0.000043432 0.000017318 -0.000268669 25 6 0.000075025 -0.000025083 0.000025377 26 6 0.000009177 0.000000535 -0.000000151 27 6 0.000000190 -0.000001756 0.000000185 28 6 0.000003541 -0.000000269 -0.000001555 29 6 -0.000000228 0.000000307 0.000000291 30 6 0.000000312 -0.000000648 -0.000000410 31 6 0.000001023 -0.000000588 -0.000000951 32 1 -0.000000707 0.000000577 0.000000580 33 1 -0.000000399 0.000000522 0.000000196 34 1 0.000001245 0.000000461 -0.000007148 35 1 0.000003385 0.000004315 -0.000001969 36 1 -0.000001609 0.000001908 0.000001609 37 1 0.000004530 -0.000005767 0.000006042 38 1 0.000004047 -0.000000744 -0.000010450 39 1 -0.000008644 0.000003313 0.000006611 40 1 0.000006542 -0.000003729 0.000003306 41 1 0.000000840 0.000000714 -0.000000240 42 1 0.000000385 -0.000000012 0.000000159 43 1 0.000000277 -0.000000216 -0.000000140 44 1 -0.000007552 -0.000008622 0.000000778 45 1 0.000009441 0.000005614 0.000003658 46 1 0.000002899 0.000002455 -0.000003653 47 1 0.000002821 -0.000003409 0.000002282 48 1 -0.000004220 0.000000392 0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867473 RMS 0.002727901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023392891 RMS 0.001451253 Search for a local minimum. Step number 285 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311986 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00001 0.00000 0.00002 0.00002 3.31652 R2 3.26917 -0.00001 0.00000 -0.00003 -0.00003 3.26914 R3 2.58097 0.00000 0.00000 0.00000 0.00000 2.58098 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55921 0.00000 0.00000 0.00000 0.00000 2.55921 R9 2.73527 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57880 0.00000 0.00000 0.00000 0.00000 2.57880 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.46455 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94976 0.00000 0.00000 0.00000 0.00000 2.94976 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R21 2.97289 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59524 0.00001 0.00000 0.00002 0.00002 2.59526 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78244 -0.00003 0.00000 -0.00007 -0.00007 2.78238 R32 2.70782 -0.00051 0.00000 -0.00109 -0.00109 2.70674 R33 2.65624 0.00007 0.00000 0.00015 0.00015 2.65639 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62263 -0.00007 0.00000 -0.00015 -0.00015 2.62248 R36 2.05031 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65383 0.00020 0.00000 0.00043 0.00043 2.65426 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62451 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R43 2.64183 0.00000 0.00000 0.00000 0.00000 2.64183 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62609 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86813 0.00000 0.00000 0.00001 0.00001 1.86814 A3 1.91204 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10187 -0.00000 0.00000 -0.00001 -0.00001 2.10186 A5 2.26487 0.00000 0.00000 0.00000 0.00000 2.26487 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96727 -0.00001 0.00000 -0.00001 -0.00001 1.96726 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01420 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14790 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90922 0.00000 0.00000 0.00000 0.00000 1.90922 A17 1.85686 -0.00000 0.00000 -0.00000 -0.00000 1.85685 A18 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A19 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A20 1.90117 0.00000 0.00000 0.00000 0.00000 1.90117 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A23 1.86775 0.00000 0.00000 0.00000 0.00000 1.86775 A24 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A25 1.90703 0.00000 0.00000 0.00000 0.00000 1.90703 A26 1.92866 -0.00000 0.00000 -0.00001 -0.00001 1.92865 A27 1.93804 -0.00000 0.00000 -0.00000 -0.00000 1.93804 A28 1.92623 0.00000 0.00000 0.00001 0.00001 1.92624 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91501 -0.00000 0.00000 -0.00001 -0.00001 1.91501 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A34 1.93018 0.00000 0.00000 0.00000 0.00000 1.93019 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90212 -0.00000 0.00000 -0.00000 -0.00000 1.90212 A37 1.89432 0.00000 0.00000 0.00000 0.00000 1.89432 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 2.13910 -0.00000 0.00000 -0.00001 -0.00001 2.13909 A41 2.16306 0.00000 0.00000 0.00001 0.00001 2.16307 A42 1.93162 -0.00001 0.00000 -0.00002 -0.00002 1.93161 A43 2.11015 0.00000 0.00000 0.00001 0.00001 2.11015 A44 2.24111 0.00000 0.00000 0.00001 0.00001 2.24112 A45 1.98848 0.00001 0.00000 0.00002 0.00002 1.98851 A46 2.08396 -0.00000 0.00000 -0.00001 -0.00001 2.08395 A47 2.21069 -0.00001 0.00000 -0.00001 -0.00001 2.21068 A48 2.11824 -0.00002 0.00000 -0.00004 -0.00004 2.11820 A49 2.09344 -0.00002 0.00000 -0.00005 -0.00005 2.09339 A50 2.07150 0.00004 0.00000 0.00009 0.00009 2.07159 A51 2.11032 0.00001 0.00000 0.00003 0.00003 2.11035 A52 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A53 2.07637 -0.00002 0.00000 -0.00003 -0.00003 2.07634 A54 2.09355 -0.00004 0.00000 -0.00009 -0.00009 2.09346 A55 2.10119 0.00002 0.00000 0.00005 0.00005 2.10123 A56 2.08841 0.00002 0.00000 0.00004 0.00004 2.08845 A57 2.09615 -0.00001 0.00000 -0.00001 -0.00001 2.09614 A58 2.09970 -0.00000 0.00000 -0.00001 -0.00001 2.09969 A59 2.08733 0.00001 0.00000 0.00002 0.00002 2.08735 A60 2.09486 -0.00004 0.00000 -0.00009 -0.00009 2.09477 A61 2.08864 0.00002 0.00000 0.00004 0.00004 2.08868 A62 2.09969 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10875 0.00001 0.00000 0.00003 0.00003 2.10878 A64 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A65 2.09377 -0.00001 0.00000 -0.00003 -0.00003 2.09374 A66 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A67 2.13487 -0.00000 0.00000 -0.00001 -0.00001 2.13487 A68 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 A69 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A70 2.09005 0.00000 0.00000 0.00000 0.00000 2.09006 A71 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A72 2.07176 -0.00000 0.00000 -0.00000 -0.00000 2.07176 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A75 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A76 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07922 -0.00000 0.00000 -0.00000 -0.00000 2.07922 A79 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A80 2.07832 0.00000 0.00000 0.00000 0.00000 2.07832 A81 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A82 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 A83 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A84 3.13964 -0.00000 0.00000 -0.00001 -0.00001 3.13964 A85 3.14453 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D2 3.13265 -0.00000 0.00000 -0.00000 -0.00000 3.13265 D3 0.00749 -0.00000 0.00000 -0.00000 -0.00000 0.00749 D4 -3.10979 -0.00000 0.00000 -0.00000 -0.00000 -3.10980 D5 1.16527 0.00000 0.00000 0.00000 0.00000 1.16527 D6 -0.95027 0.00000 0.00000 0.00000 0.00000 -0.95027 D7 -3.04896 0.00000 0.00000 0.00000 0.00000 -3.04896 D8 0.01100 -0.00000 0.00000 -0.00000 -0.00000 0.01100 D9 3.06135 0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01337 0.00000 0.00000 0.00000 0.00000 -0.01337 D11 3.12864 0.00000 0.00000 0.00000 0.00000 3.12864 D12 -3.05257 0.00000 0.00000 0.00000 0.00000 -3.05257 D13 0.08944 0.00000 0.00000 0.00000 0.00000 0.08944 D14 -1.58671 0.00001 0.00000 0.00001 0.00001 -1.58670 D15 2.55779 0.00001 0.00000 0.00001 0.00001 2.55781 D16 0.50675 0.00001 0.00000 0.00001 0.00001 0.50677 D17 1.44294 0.00001 0.00000 0.00001 0.00001 1.44296 D18 -0.69574 0.00001 0.00000 0.00001 0.00001 -0.69572 D19 -2.74678 0.00001 0.00000 0.00002 0.00002 -2.74676 D20 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00555 D21 3.12869 -0.00000 0.00000 -0.00000 -0.00000 3.12869 D22 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D23 -3.13620 0.00000 0.00000 0.00000 0.00000 -3.13620 D24 0.00917 -0.00000 0.00000 -0.00000 -0.00000 0.00916 D25 -3.13287 -0.00000 0.00000 -0.00000 -0.00000 -3.13287 D26 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D27 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13975 D28 0.01295 0.00000 0.00000 0.00000 0.00000 0.01295 D29 -3.13905 -0.00000 0.00000 -0.00000 -0.00000 -3.13905 D30 0.90441 0.00001 0.00000 0.00002 0.00002 0.90443 D31 3.02507 0.00001 0.00000 0.00002 0.00002 3.02509 D32 -1.14018 0.00001 0.00000 0.00001 0.00001 -1.14017 D33 3.03462 0.00001 0.00000 0.00002 0.00002 3.03463 D34 -1.12791 0.00001 0.00000 0.00002 0.00002 -1.12789 D35 0.99002 0.00001 0.00000 0.00002 0.00002 0.99004 D36 -1.15419 0.00001 0.00000 0.00002 0.00002 -1.15417 D37 0.96647 0.00001 0.00000 0.00002 0.00002 0.96649 D38 3.08440 0.00001 0.00000 0.00002 0.00002 3.08442 D39 -1.01860 0.00000 0.00000 0.00000 0.00000 -1.01860 D40 1.10900 -0.00000 0.00000 -0.00000 -0.00000 1.10900 D41 -3.10810 0.00000 0.00000 0.00000 0.00000 -3.10810 D42 -3.13523 -0.00000 0.00000 -0.00000 -0.00000 -3.13524 D43 -1.00763 -0.00000 0.00000 -0.00000 -0.00000 -1.00764 D44 1.05845 -0.00000 0.00000 -0.00000 -0.00000 1.05845 D45 1.04305 -0.00000 0.00000 -0.00000 -0.00000 1.04305 D46 -3.11253 -0.00000 0.00000 -0.00000 -0.00000 -3.11254 D47 -1.04645 -0.00000 0.00000 -0.00000 -0.00000 -1.04645 D48 -0.03466 0.00000 0.00000 0.00000 0.00000 -0.03466 D49 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 D51 -1.06391 0.00000 0.00000 0.00000 0.00000 -1.06391 D52 -2.13103 -0.00000 0.00000 -0.00000 -0.00000 -2.13103 D53 1.04662 -0.00000 0.00000 -0.00000 -0.00000 1.04661 D54 0.99788 -0.00000 0.00000 -0.00000 -0.00000 0.99787 D55 3.09681 -0.00000 0.00000 -0.00000 -0.00000 3.09680 D56 -1.08949 -0.00000 0.00000 -0.00000 -0.00000 -1.08949 D57 -1.13625 -0.00001 0.00000 -0.00001 -0.00001 -1.13627 D58 0.96268 -0.00000 0.00000 -0.00001 -0.00001 0.96267 D59 3.05957 -0.00000 0.00000 -0.00001 -0.00001 3.05956 D60 3.07454 -0.00000 0.00000 -0.00001 -0.00001 3.07453 D61 -1.10971 -0.00000 0.00000 -0.00001 -0.00001 -1.10972 D62 0.98717 -0.00000 0.00000 -0.00001 -0.00001 0.98717 D63 2.35504 0.00000 0.00000 0.00000 0.00000 2.35504 D64 -0.79598 0.00000 0.00000 0.00000 0.00000 -0.79598 D65 -1.78701 0.00000 0.00000 0.00001 0.00001 -1.78700 D66 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-0.00000 0.00163 D121 3.13355 0.00000 0.00000 0.00000 0.00000 3.13355 D122 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D123 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032664 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.632342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012273 7.923425 6.659880 2 9 0 -2.049134 10.793212 2.836015 3 9 0 2.376236 9.526178 -0.064742 4 8 0 1.081096 8.396332 4.428553 5 7 0 1.117372 11.148069 5.105474 6 7 0 2.115162 10.853719 5.982847 7 7 0 2.782485 12.458819 4.517429 8 7 0 -0.511889 7.354867 6.482663 9 7 0 3.779209 4.327636 12.021420 10 6 0 3.083017 11.667932 5.588144 11 6 0 1.541825 12.097866 4.238413 12 6 0 -0.119259 10.396052 5.122496 13 6 0 -0.069090 9.166150 4.162613 14 6 0 -1.364713 8.293024 4.346806 15 6 0 -1.340477 7.064392 3.417643 16 6 0 -1.495677 7.844371 5.780217 17 6 0 -2.217965 7.247551 8.040103 18 6 0 -0.891217 7.016366 7.771054 19 6 0 3.001034 4.782485 11.311649 20 6 0 0.107628 6.452014 8.693926 21 6 0 -0.130975 6.383504 10.077532 22 6 0 0.810890 5.836030 10.937202 23 6 0 2.026388 5.347790 10.427281 24 6 0 2.279322 5.421239 9.047622 25 6 0 1.328799 5.967537 8.195033 26 6 0 0.045037 9.656896 2.719849 27 6 0 1.172077 9.350593 1.951505 28 6 0 1.279537 9.836949 0.654257 29 6 0 0.299707 10.632746 0.073033 30 6 0 -0.829571 10.946741 0.828695 31 6 0 -0.933878 10.457200 2.122786 32 1 0 4.038043 11.697854 6.093981 33 1 0 0.920601 12.481716 3.441672 34 1 0 0.968868 8.012902 5.318146 35 1 0 -2.228556 8.914506 4.098876 36 1 0 -2.764323 7.040283 8.948114 37 1 0 -1.052766 6.779000 10.491122 38 1 0 0.619364 5.790421 12.003729 39 1 0 3.218191 5.048026 8.653281 40 1 0 1.522507 6.018425 7.130190 41 1 0 1.961788 8.745058 2.374843 42 1 0 0.425645 10.993362 -0.941060 43 1 0 -1.628479 11.563049 0.432582 44 1 0 -0.946741 11.053380 4.850928 45 1 0 -0.259098 10.057127 6.149239 46 1 0 -0.443691 6.472982 3.611978 47 1 0 -2.221770 6.439141 3.583887 48 1 0 -1.329648 7.378094 2.371054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877013 0.000000 3 F 8.765010 5.440925 0.000000 4 O 4.685951 4.252005 4.810784 0.000000 5 N 5.465206 3.911920 5.562950 2.834007 0.000000 6 N 5.944375 5.219920 6.197085 3.086077 1.360886 7 N 7.664145 5.380143 5.455430 4.405272 2.199196 8 N 2.570328 5.242459 7.478260 2.800289 4.351956 9 N 9.370167 12.654837 13.231345 9.026945 10.071445 10 C 7.233430 5.888830 6.086195 4.006956 2.089734 11 C 6.635456 4.069868 5.082024 3.734939 1.354278 12 C 4.104506 3.018302 5.821651 2.433370 1.447437 13 C 4.055002 2.885787 4.896915 1.409351 2.494931 14 C 2.863803 3.000310 5.914147 2.449355 3.858447 15 C 3.747658 3.839868 5.656974 2.942791 5.056305 16 C 1.755027 4.203606 7.209975 2.961658 4.265879 17 C 1.729956 6.299424 9.591004 5.024619 5.911900 18 C 2.560536 6.321387 8.852972 4.119058 5.311377 19 C 8.225832 11.552895 12.341607 8.007688 9.087654 20 C 4.004519 7.603468 9.555697 4.787632 5.995791 21 C 4.727957 8.692779 10.910006 6.118134 6.998629 22 C 6.104857 9.918801 11.709411 6.999334 7.894349 23 C 6.798185 10.192635 11.298844 6.794993 7.924089 24 C 6.321647 9.283193 9.994754 5.623409 7.048918 25 C 5.002709 7.963455 9.054553 4.488515 6.035560 26 C 5.279764 2.385426 3.633941 2.362649 3.010765 27 C 6.458668 3.638641 2.355013 2.656060 3.630624 28 C 7.625531 4.093233 1.347697 4.044758 4.643131 29 C 7.854693 3.629997 2.357000 4.958091 5.124412 30 C 6.921514 2.353771 3.618484 4.807724 4.703398 31 C 5.596871 1.365795 4.075407 3.691051 3.685289 32 H 8.017077 6.963220 6.738520 4.734684 3.132049 33 H 6.826594 3.469466 4.811343 4.205955 2.141394 34 H 4.202112 4.795772 5.765950 0.975187 3.145879 35 H 2.855731 2.270803 6.238107 3.366154 4.146960 36 H 2.465245 7.207893 10.669424 6.087080 6.834277 37 H 4.452841 8.700994 11.433780 6.627509 7.266600 38 H 6.804059 10.779414 12.755018 8.024167 8.748619 39 H 7.145645 9.725864 9.837004 5.798849 7.362805 40 H 4.941098 7.348138 8.049859 3.626035 5.529635 41 H 6.616488 4.527152 2.594898 2.261626 3.734146 42 H 8.889212 4.520054 2.593332 6.000577 6.087938 43 H 7.344454 2.558534 4.520390 5.773879 5.435791 44 H 4.163574 2.311456 6.126854 3.369039 2.081903 45 H 3.520429 3.837121 6.770558 2.741372 2.043103 46 H 4.241593 4.673751 5.549078 2.586706 5.150135 47 H 3.505670 4.421204 6.632041 3.931028 5.969849 48 H 4.639250 3.520919 4.927570 3.328933 5.260957 6 7 8 9 10 6 N 0.000000 7 N 2.273569 0.000000 8 N 4.403769 6.384776 0.000000 9 N 9.045617 11.109432 7.632528 0.000000 10 C 1.324943 1.364644 5.685599 9.785278 0.000000 11 C 2.218032 1.321883 5.634753 11.223082 2.093297 12 C 2.437683 3.611264 3.354552 9.980926 3.476935 13 C 3.306371 4.370244 2.976483 9.999073 4.269288 14 C 4.619883 5.880665 2.483814 10.054051 5.719548 15 C 5.734171 6.878095 3.188304 10.379114 6.743215 16 C 4.704827 6.417977 1.304179 8.896317 5.968328 17 C 6.001062 8.035611 2.312538 7.768068 7.324771 18 C 5.192425 7.328196 1.385071 6.863509 6.495898 19 C 8.126548 10.253550 6.502067 1.147266 8.954027 20 C 5.545733 7.789717 2.467514 5.391262 6.760519 21 C 6.464859 8.735699 3.743224 4.826472 7.642612 22 C 7.171051 9.431968 4.888714 3.501671 8.233229 23 C 7.076449 9.277110 5.102080 2.579607 8.029813 24 C 6.239523 8.384710 4.255442 3.505582 7.185756 25 C 5.420969 7.600968 2.871415 4.830634 6.509043 26 C 4.045363 4.309952 4.446153 11.351841 4.636885 27 C 4.404601 4.340328 5.229728 11.551209 4.716661 28 C 5.488712 4.904808 6.583332 12.876851 5.563117 29 C 6.186324 5.408455 7.244760 13.950817 6.263775 30 C 5.936782 5.379599 6.705955 13.796032 6.203291 31 C 4.934971 4.853055 5.367595 12.560562 5.441509 32 H 2.102947 2.154301 6.301943 9.461588 1.081130 33 H 3.245754 2.150439 6.130599 12.176730 3.153669 34 H 3.134655 4.867908 1.995433 8.149423 4.231048 35 H 5.116423 6.152063 3.325938 10.949855 6.165394 36 H 6.866184 8.930766 3.354232 7.721494 8.178992 37 H 6.853003 9.091452 4.085574 5.630184 8.065082 38 H 8.007835 10.256281 5.848879 3.482049 9.042922 39 H 6.484903 8.497938 4.893525 3.489709 7.296333 40 H 5.004768 7.063479 2.518757 5.645849 6.060530 41 H 4.181826 4.365345 4.992584 10.764436 4.486162 42 H 7.128426 6.123509 8.320414 14.956744 7.081467 43 H 6.732269 6.078239 7.453795 14.693382 6.984914 44 H 3.270528 3.999201 4.065790 10.908079 4.142476 45 H 2.509851 4.205015 2.734463 9.144260 3.752232 46 H 5.599965 6.859905 3.003865 9.651638 6.582584 47 H 6.637205 7.883565 3.487857 10.567032 7.713499 48 H 6.082083 6.879704 4.192207 11.337340 6.944349 11 12 13 14 15 11 C 0.000000 12 C 2.537119 0.000000 13 C 3.346004 1.560945 0.000000 14 C 4.789210 2.564290 1.573187 0.000000 15 C 5.858087 3.936732 2.566865 1.540606 0.000000 16 C 5.449385 2.972911 2.529604 1.507683 2.492832 17 C 7.219032 4.778081 4.830488 3.932111 4.708574 18 C 6.649879 4.362689 4.279989 3.685041 4.376794 19 C 10.279823 8.919304 8.930335 8.938269 9.293607 20 C 7.333768 5.325601 5.284937 4.945154 5.505558 21 C 8.339514 6.375975 6.537065 6.165192 6.802987 22 C 9.198839 7.447804 7.599942 7.362295 7.917135 23 C 9.170628 7.630826 7.630004 7.559507 7.963513 24 C 8.261340 6.775587 6.588073 6.604832 6.891993 25 C 7.299394 5.581137 5.333444 5.241349 5.581360 26 C 3.241102 2.519138 1.528210 2.548437 3.021199 27 C 3.593629 3.579905 2.542344 3.645713 3.699892 28 C 4.245787 4.715335 3.818027 4.796946 4.710398 29 C 4.586918 5.072340 4.360227 5.148761 5.158466 30 C 4.309847 4.386859 3.855366 4.439110 4.694285 31 C 3.646473 3.108955 2.564286 3.132977 3.654193 32 H 3.135961 4.463365 5.196945 6.620821 7.586846 33 H 1.080766 2.873408 3.534434 4.856653 5.870303 34 H 4.263922 2.627110 1.934578 2.543142 3.137620 35 H 4.936499 2.773430 2.175014 1.092673 2.162333 36 H 8.142686 5.735234 5.889364 4.969939 5.710869 37 H 8.609217 6.540386 6.834920 6.335787 7.085078 38 H 10.046638 8.313168 8.564614 8.296267 8.898587 39 H 8.485369 7.225399 6.923240 7.076633 7.229044 40 H 6.732187 5.088207 4.609540 4.610538 4.803512 41 H 3.858831 3.821797 2.738230 3.893403 3.849289 42 H 5.412275 6.117223 5.443432 6.201511 6.128156 43 H 4.982089 5.063095 4.699996 5.107230 5.406613 44 H 2.767505 1.091126 2.192187 2.836971 4.256919 45 H 3.325536 1.090241 2.185549 2.753763 4.193741 46 H 5.997834 4.216326 2.774290 2.168135 1.091676 47 H 6.827460 4.737617 3.522150 2.180246 1.093277 48 H 5.831691 4.259524 2.827691 2.177595 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446421 0.000000 18 C 2.239284 1.373351 0.000000 19 C 7.758368 6.634569 5.716262 0.000000 20 C 3.605404 2.543373 1.472371 4.244007 0.000000 21 C 4.739563 3.041911 2.509646 3.727705 1.405700 22 C 5.995680 4.422616 3.783498 2.459044 2.430289 23 C 6.342954 5.227069 4.283937 1.432344 2.811667 24 C 5.549605 4.957429 3.771787 2.460628 2.429785 25 C 4.163112 3.773854 2.491640 3.730149 1.405301 26 C 3.876197 6.263484 5.776127 10.311005 6.779733 27 C 4.903535 7.279162 6.600980 10.574733 7.415864 28 C 6.160167 8.572528 7.957177 11.920199 8.801558 29 C 6.600788 9.015122 8.588133 12.954891 9.583069 30 C 5.880984 8.222898 7.977969 12.750055 9.107292 31 C 4.529824 6.853129 6.613932 11.494395 7.765702 32 H 6.750543 7.920241 7.001893 8.724779 7.051717 33 H 5.728191 7.641509 7.203908 11.204593 8.037687 34 H 2.513144 4.260366 3.235701 7.105446 3.817590 35 H 2.123490 4.279267 4.344687 9.820708 5.712802 36 H 3.505936 1.079792 2.212367 6.627464 2.942579 37 H 4.850135 2.754038 2.735181 4.592671 2.164105 38 H 6.886523 5.087631 4.658362 2.677174 3.413851 39 H 6.188262 5.896243 4.641112 2.680409 3.412980 40 H 3.777027 4.041018 2.689360 4.604149 2.152940 41 H 4.935775 7.197780 6.344060 9.830997 6.973289 42 H 7.667020 10.083703 9.667034 13.976284 10.656356 43 H 6.514861 8.766151 8.664240 13.629474 9.868463 44 H 3.385653 5.125542 4.982740 9.831071 6.087109 45 H 2.561562 3.912320 3.503725 8.068505 4.427952 46 H 2.772840 4.832835 4.218229 8.602839 5.111808 47 H 2.706612 4.528951 4.431244 9.473145 5.615937 48 H 3.444905 5.739710 5.429831 10.267727 6.549969 21 22 23 24 25 21 C 0.000000 22 C 1.387757 0.000000 23 C 2.418521 1.405644 0.000000 24 C 2.792168 2.428756 1.404574 0.000000 25 C 2.418217 2.793747 2.419432 1.388829 0.000000 26 C 8.054910 9.094528 9.049788 7.935587 6.725849 27 C 8.748364 9.655328 9.412282 8.186617 7.102905 28 C 10.134789 11.043820 10.780647 9.536595 8.475734 29 C 10.878031 11.886967 11.752559 10.565128 9.422849 30 C 10.336931 11.445191 11.473343 10.380132 9.149533 31 C 8.973162 10.104126 10.189892 9.145432 7.883461 32 H 7.841664 8.260284 7.946543 7.156325 6.677645 33 H 9.073513 10.017992 10.045616 9.117189 8.074379 34 H 5.149403 6.028062 5.858706 4.726838 3.548175 35 H 6.822767 8.091845 8.418713 7.550760 6.173969 36 H 2.939637 4.264838 5.291822 5.298071 4.297855 37 H 1.084975 2.135741 3.396119 3.876856 3.406222 38 H 2.150579 1.084546 2.158894 3.410325 3.878251 39 H 3.876713 3.410623 2.158085 1.084559 2.150650 40 H 3.399134 3.877243 3.402126 2.146147 1.083514 41 H 8.323942 9.115975 8.739986 7.461540 6.479961 42 H 11.957006 12.955293 12.793516 11.586995 10.466269 43 H 11.049673 12.210501 12.324023 11.278815 10.015533 44 H 7.056245 8.206871 8.514045 7.729213 6.498223 45 H 5.379908 6.472027 6.760395 6.027907 4.840602 46 H 6.473731 7.459128 7.335919 6.169862 4.939796 47 H 6.822165 7.976967 8.128342 7.151808 5.838802 48 H 7.862304 8.963189 8.960352 7.837762 6.555588 26 27 28 29 30 26 C 0.000000 27 C 1.397996 0.000000 28 C 2.413106 1.389584 0.000000 29 C 2.832450 2.435899 1.389669 0.000000 30 C 2.450531 2.795529 2.389645 1.394592 0.000000 31 C 1.398300 2.385155 2.727727 2.398757 1.387516 32 H 5.611985 5.557293 6.376748 7.166689 7.209790 33 H 3.044216 3.476747 3.859184 3.892547 3.499557 34 H 3.210503 3.628358 5.017521 5.901065 5.656586 35 H 2.760812 4.045452 5.002302 5.054887 4.096489 36 H 7.316451 8.353760 9.641691 10.052917 9.215674 37 H 8.359434 9.191739 10.561941 11.190046 10.525321 38 H 10.073227 10.678367 12.067341 12.879899 12.392273 39 H 8.155746 8.222679 9.522423 10.645529 10.602044 40 H 5.905294 6.168056 7.521826 8.520015 8.338429 41 H 2.150445 1.081449 2.148979 3.409430 3.876811 42 H 3.915771 3.409221 2.147431 1.083646 2.170201 43 H 3.415504 3.878815 3.388971 2.170862 1.083973 44 H 2.734097 3.974359 4.903883 4.955689 4.025352 45 H 3.466035 4.490927 5.710578 6.128938 5.424485 46 H 3.342463 3.694391 4.799365 5.511843 5.283000 47 H 4.029755 4.760192 5.690957 6.022481 5.463310 48 H 2.684093 3.213316 3.975073 4.304470 3.919717 31 32 33 34 35 31 C 0.000000 32 H 6.483025 0.000000 33 H 3.045853 4.167449 0.000000 34 H 4.450321 4.858047 4.847039 0.000000 35 H 2.821530 7.141270 4.803551 3.538790 0.000000 36 H 7.849265 8.724175 8.573726 5.297110 5.226363 37 H 9.141791 8.333445 9.279542 5.689394 6.841322 38 H 11.037410 9.028302 10.870740 7.053977 8.964221 39 H 9.441726 7.172334 9.364803 4.997306 8.084511 40 H 7.128159 6.297425 7.466029 2.750992 5.625533 41 H 3.373403 5.182839 4.023034 3.191390 4.534312 42 H 3.394543 7.939618 4.654945 6.953840 6.063611 43 H 2.135922 8.011186 4.049245 6.574078 4.562520 44 H 2.792554 5.177702 2.741007 3.623859 2.604499 45 H 4.102160 4.600049 3.821157 2.525366 3.064040 46 H 4.281585 7.317484 6.164024 2.697719 3.063308 47 H 4.465231 8.552187 6.812301 3.957847 2.528377 48 H 3.114348 7.831514 5.679507 3.790977 2.480718 36 37 38 39 40 36 H 0.000000 37 H 2.319175 0.000000 38 H 4.727396 2.461968 0.000000 39 H 6.312407 4.961351 4.304713 0.000000 40 H 4.767174 4.301903 4.961757 2.477261 0.000000 41 H 8.273468 8.878452 10.161074 7.393603 5.499165 42 H 11.117486 12.273604 13.952623 11.627412 9.544537 43 H 9.708751 11.153153 13.125071 11.554896 9.248218 44 H 6.016268 7.077666 9.017426 8.238253 6.053345 45 H 4.817801 5.497998 7.297364 6.591878 4.521891 46 H 5.846495 6.912832 8.486310 6.391761 4.055906 47 H 5.425003 7.013698 8.909916 7.564861 5.174251 48 H 6.740187 8.146845 9.955289 8.098051 5.712518 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960189 2.535914 0.000000 44 H 4.463058 5.952661 4.499591 0.000000 45 H 4.571643 7.184550 6.068211 1.775101 0.000000 46 H 3.532586 6.474546 6.117277 4.771593 4.395210 47 H 4.927596 6.944415 6.044598 4.951999 4.850045 48 H 3.564008 5.207813 4.621777 4.450181 4.753733 46 47 48 46 H 0.000000 47 H 1.778623 0.000000 48 H 1.773144 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320763 0.0727481 0.0650914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8236463322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7649999359 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000547 0.000234 -0.000356 Rot= 1.000000 -0.000001 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120226 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001790 0.000006665 -0.000021713 2 9 0.000001902 0.000001356 -0.000003284 3 9 0.000005308 -0.000000676 -0.000003350 4 8 0.000000081 0.000004740 0.000001445 5 7 0.000002294 0.000003963 -0.000008269 6 7 0.000002175 -0.000002425 -0.000008381 7 7 0.000004709 0.000003029 0.000000458 8 7 -0.000006748 0.000000725 0.000001194 9 7 0.027137246 -0.015857891 0.024748685 10 6 -0.000002188 0.000000851 -0.000000991 11 6 -0.000006813 0.000003852 0.000008787 12 6 -0.000005692 -0.000000394 0.000001644 13 6 0.000000685 -0.000011672 0.000004664 14 6 -0.000004695 -0.000000624 -0.000003852 15 6 -0.000000173 0.000003812 -0.000002706 16 6 -0.000022040 0.000008372 -0.000000534 17 6 0.000026225 -0.000001012 -0.000002880 18 6 -0.000037333 0.000006389 -0.000007252 19 6 -0.026547639 0.015515710 -0.024211504 20 6 0.000076297 -0.000039168 0.000070000 21 6 -0.000061745 0.000039203 -0.000127984 22 6 0.000403425 -0.000164361 -0.000155677 23 6 -0.000764110 0.000446648 -0.000701318 24 6 -0.000074480 -0.000029589 0.000460030 25 6 -0.000118206 0.000066343 -0.000040016 26 6 0.000012194 0.000001009 0.000002919 27 6 -0.000001234 0.000000241 -0.000001159 28 6 -0.000004679 0.000001737 0.000003329 29 6 0.000001444 -0.000000268 -0.000000378 30 6 -0.000000618 -0.000000251 -0.000000026 31 6 -0.000001476 -0.000000331 0.000000886 32 1 -0.000000382 0.000000640 0.000000528 33 1 -0.000000526 -0.000000120 0.000000433 34 1 -0.000007005 -0.000009168 0.000007987 35 1 0.000003994 0.000002816 -0.000002240 36 1 0.000002714 0.000000769 -0.000002403 37 1 -0.000010629 0.000004336 -0.000010685 38 1 -0.000008423 0.000000505 0.000017764 39 1 0.000015243 -0.000004153 -0.000010525 40 1 -0.000011387 0.000004424 -0.000005404 41 1 -0.000000041 0.000000342 0.000001309 42 1 0.000000424 0.000000071 -0.000000237 43 1 0.000000084 -0.000000149 -0.000000310 44 1 -0.000006762 -0.000008172 0.000001249 45 1 0.000008254 0.000002866 0.000001369 46 1 0.000002846 0.000002193 -0.000002648 47 1 0.000003189 -0.000001903 0.000004055 48 1 -0.000003921 -0.000001277 -0.000003011 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137246 RMS 0.004665088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040005075 RMS 0.002481841 Search for a local minimum. Step number 286 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312004 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 -0.00002 0.00000 -0.00002 -0.00002 3.31650 R2 3.26914 0.00002 0.00000 0.00003 0.00003 3.26917 R3 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58097 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55921 -0.00000 0.00000 -0.00000 -0.00000 2.55921 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73527 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46455 R14 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R15 2.16802 0.04001 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94976 -0.00000 0.00000 -0.00000 -0.00000 2.94976 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06026 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97289 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59526 -0.00001 0.00000 -0.00002 -0.00002 2.59524 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78238 0.00005 0.00000 0.00007 0.00007 2.78244 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65639 -0.00012 0.00000 -0.00014 -0.00014 2.65624 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62248 0.00012 0.00000 0.00015 0.00015 2.62263 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05031 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65426 -0.00034 0.00000 -0.00043 -0.00043 2.65383 R40 2.62451 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04754 0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.64183 -0.00000 0.00000 -0.00000 -0.00000 2.64183 R44 2.64240 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62609 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86814 -0.00001 0.00000 -0.00001 -0.00001 1.86813 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91204 A4 2.10186 0.00000 0.00000 0.00001 0.00001 2.10187 A5 2.26487 -0.00000 0.00000 -0.00000 -0.00000 2.26487 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96726 0.00001 0.00000 0.00002 0.00002 1.96727 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14790 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90922 -0.00000 0.00000 -0.00000 -0.00000 1.90922 A17 1.85685 0.00000 0.00000 0.00000 0.00000 1.85686 A18 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A19 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A20 1.90117 0.00000 0.00000 0.00000 0.00000 1.90117 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A23 1.86775 0.00000 0.00000 0.00000 0.00000 1.86775 A24 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A25 1.90703 -0.00000 0.00000 -0.00000 -0.00000 1.90703 A26 1.92865 0.00000 0.00000 0.00000 0.00000 1.92866 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92624 -0.00001 0.00000 -0.00001 -0.00001 1.92624 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91501 0.00000 0.00000 0.00001 0.00001 1.91501 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A34 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90212 0.00000 0.00000 0.00000 0.00000 1.90212 A37 1.89432 -0.00000 0.00000 -0.00000 -0.00000 1.89432 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16307 -0.00001 0.00000 -0.00001 -0.00001 2.16306 A42 1.93161 0.00001 0.00000 0.00002 0.00002 1.93162 A43 2.11015 -0.00001 0.00000 -0.00001 -0.00001 2.11014 A44 2.24112 -0.00001 0.00000 -0.00001 -0.00001 2.24111 A45 1.98851 -0.00002 0.00000 -0.00002 -0.00002 1.98848 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21068 0.00001 0.00000 0.00001 0.00001 2.21069 A48 2.11820 0.00003 0.00000 0.00004 0.00004 2.11824 A49 2.09339 0.00004 0.00000 0.00005 0.00005 2.09344 A50 2.07159 -0.00007 0.00000 -0.00009 -0.00009 2.07150 A51 2.11035 -0.00002 0.00000 -0.00003 -0.00003 2.11032 A52 2.09630 -0.00000 0.00000 -0.00000 -0.00000 2.09630 A53 2.07634 0.00003 0.00000 0.00003 0.00003 2.07637 A54 2.09346 0.00007 0.00000 0.00009 0.00009 2.09355 A55 2.10123 -0.00004 0.00000 -0.00005 -0.00005 2.10119 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09969 0.00001 0.00000 0.00001 0.00001 2.09970 A59 2.08735 -0.00002 0.00000 -0.00002 -0.00002 2.08733 A60 2.09477 0.00007 0.00000 0.00009 0.00009 2.09486 A61 2.08868 -0.00003 0.00000 -0.00004 -0.00004 2.08864 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10878 -0.00002 0.00000 -0.00003 -0.00003 2.10875 A64 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A65 2.09374 0.00002 0.00000 0.00003 0.00003 2.09377 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09294 0.00000 0.00000 0.00000 0.00000 2.09295 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08229 0.00000 0.00000 0.00000 0.00000 2.08230 A82 2.05063 -0.00000 0.00000 -0.00000 -0.00000 2.05063 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13964 0.00000 0.00000 0.00001 0.00001 3.13964 A85 3.14454 -0.00001 0.00000 -0.00001 -0.00001 3.14453 D1 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D2 3.13265 -0.00000 0.00000 -0.00000 -0.00000 3.13265 D3 0.00749 0.00000 0.00000 0.00000 0.00000 0.00749 D4 -3.10980 -0.00000 0.00000 -0.00000 -0.00000 -3.10980 D5 1.16527 0.00000 0.00000 0.00000 0.00000 1.16527 D6 -0.95027 0.00001 0.00000 0.00001 0.00001 -0.95026 D7 -3.04896 0.00000 0.00000 0.00000 0.00000 -3.04895 D8 0.01100 -0.00000 0.00000 -0.00000 -0.00000 0.01099 D9 3.06135 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -3.13998 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13355 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D122 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D123 -0.00807 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032644 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.381055D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012821 7.923877 6.659269 2 9 0 -2.049200 10.793606 2.835428 3 9 0 2.376343 9.526231 -0.064922 4 8 0 1.080723 8.396497 4.428259 5 7 0 1.117131 11.148248 5.105161 6 7 0 2.114844 10.853842 5.982599 7 7 0 2.782361 12.458906 4.517230 8 7 0 -0.512465 7.355166 6.482234 9 7 0 3.796483 4.316993 12.038027 10 6 0 3.082773 11.667999 5.587964 11 6 0 1.541697 12.098021 4.238132 12 6 0 -0.119550 10.396303 5.122094 13 6 0 -0.069385 9.166396 4.162220 14 6 0 -1.365080 8.293360 4.346310 15 6 0 -1.340853 7.064724 3.417151 16 6 0 -1.496180 7.844727 5.779714 17 6 0 -2.218628 7.247955 8.039553 18 6 0 -0.891884 7.016687 7.770606 19 6 0 3.000426 4.782367 11.311837 20 6 0 0.106894 6.452269 8.693567 21 6 0 -0.131738 6.383747 10.077090 22 6 0 0.810156 5.836175 10.936793 23 6 0 2.025477 5.347948 10.427051 24 6 0 2.278455 5.421379 9.047630 25 6 0 1.328028 5.967738 8.194845 26 6 0 0.044899 9.657132 2.719463 27 6 0 1.171985 9.350745 1.951221 28 6 0 1.279599 9.837087 0.653980 29 6 0 0.299880 10.632951 0.072663 30 6 0 -0.829444 10.947032 0.828222 31 6 0 -0.933904 10.457506 2.122306 32 1 0 4.037767 11.697865 6.093866 33 1 0 0.920549 12.481908 3.441350 34 1 0 0.968384 8.013073 5.317849 35 1 0 -2.228862 8.914897 4.098308 36 1 0 -2.765057 7.040724 8.947527 37 1 0 -1.053527 6.779279 10.490660 38 1 0 0.618578 5.790563 12.003323 39 1 0 3.217351 5.048107 8.653375 40 1 0 1.521856 6.018596 7.130021 41 1 0 1.961613 8.745154 2.374634 42 1 0 0.425936 10.993553 -0.941421 43 1 0 -1.628271 11.563397 0.432033 44 1 0 -0.946970 11.053682 4.850461 45 1 0 -0.259488 10.057388 6.148826 46 1 0 -0.444119 6.473257 3.611557 47 1 0 -2.222199 6.439533 3.583334 48 1 0 -1.329925 7.378420 2.370560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877056 0.000000 3 F 8.765008 5.440928 0.000000 4 O 4.685924 4.252018 4.810779 0.000000 5 N 5.465192 3.911919 5.562941 2.834018 0.000000 6 N 5.944370 5.219921 6.197051 3.086085 1.360884 7 N 7.664135 5.380118 5.455415 4.405298 2.199200 8 N 2.570322 5.242482 7.478234 2.800256 4.351940 9 N 9.397195 12.680944 13.252710 9.051313 10.095029 10 C 7.233424 5.888817 6.086159 4.006975 2.089734 11 C 6.635437 4.069843 5.082028 3.734960 1.354277 12 C 4.104488 3.018317 5.821652 2.433370 1.447441 13 C 4.054988 2.885803 4.896916 1.409350 2.494934 14 C 2.863800 3.000335 5.914151 2.449348 3.858447 15 C 3.747659 3.839884 5.656977 2.942785 5.056306 16 C 1.755016 4.203634 7.209969 2.961640 4.265872 17 C 1.729970 6.299465 9.590975 5.024571 5.911872 18 C 2.560555 6.321430 8.852944 4.119022 5.311359 19 C 8.226458 11.553494 12.341976 8.008174 9.088128 20 C 4.004575 7.603535 9.555666 4.787611 5.995787 21 C 4.728016 8.692823 10.909907 6.118048 6.998587 22 C 6.104987 9.918879 11.709278 6.999249 7.894320 23 C 6.798238 10.192690 11.298789 6.794978 7.924083 24 C 6.321737 9.283365 9.994898 5.623565 7.049026 25 C 5.002744 7.963543 9.054589 4.488564 6.035587 26 C 5.279763 2.385428 3.633946 2.362650 3.010758 27 C 6.458659 3.638640 2.355017 2.656056 3.630615 28 C 7.625532 4.093231 1.347701 4.044753 4.643119 29 C 7.854709 3.629994 2.357002 4.958090 5.124399 30 C 6.921540 2.353767 3.618487 4.807726 4.703387 31 C 5.596892 1.365793 4.075411 3.691056 3.685280 32 H 8.017073 6.963208 6.738471 4.734700 3.132049 33 H 6.826570 3.469426 4.811372 4.205975 2.141392 34 H 4.202066 4.795788 5.765953 0.975195 3.145900 35 H 2.855737 2.270835 6.238119 3.366149 4.146961 36 H 2.465252 7.207935 10.669394 6.087029 6.834245 37 H 4.452920 8.701078 11.433725 6.627453 7.266585 38 H 6.804190 10.779507 12.754900 8.024093 8.748599 39 H 7.145737 9.726038 9.837153 5.799009 7.362912 40 H 4.941154 7.348244 8.049897 3.626090 5.529665 41 H 6.616464 4.527152 2.594901 2.261615 3.734139 42 H 8.889232 4.520051 2.593333 6.000575 6.087925 43 H 7.344492 2.558528 4.520392 5.773883 5.435780 44 H 4.163557 2.311474 6.126868 3.369039 2.081905 45 H 3.520407 3.837146 6.770554 2.741364 2.043108 46 H 4.241589 4.673764 5.549067 2.586696 5.150136 47 H 3.505673 4.421226 6.632048 3.931018 5.969848 48 H 4.639256 3.520930 4.927584 3.328938 5.260963 6 7 8 9 10 6 N 0.000000 7 N 2.273569 0.000000 8 N 4.403762 6.384769 0.000000 9 N 9.067883 11.130209 7.659266 0.000000 10 C 1.324944 1.364643 5.685595 9.805610 0.000000 11 C 2.218027 1.321885 5.634736 11.245747 2.093294 12 C 2.437689 3.611271 3.354531 10.006171 3.476941 13 C 3.306374 4.370253 2.976464 10.024469 4.269293 14 C 4.619890 5.880668 2.483814 10.080463 5.719554 15 C 5.734176 6.878100 3.188309 10.404890 6.743221 16 C 4.704831 6.417977 1.304185 8.923210 5.968332 17 C 6.001039 8.035587 2.312516 7.794863 7.324748 18 C 5.192412 7.328184 1.385074 6.890574 6.495886 19 C 8.126983 10.253950 6.502674 1.173725 8.954409 20 C 5.545724 7.789711 2.467554 5.418292 6.760509 21 C 6.464807 8.735649 3.743207 4.852594 7.642556 22 C 7.171000 9.431911 4.888738 3.526865 8.233161 23 C 7.076440 9.277099 5.102123 2.606640 8.029800 24 C 6.239619 8.384821 4.255587 3.530800 7.185853 25 C 5.420989 7.600999 2.871482 4.856776 6.509066 26 C 4.045348 4.309942 4.446138 11.376603 4.636870 27 C 4.404576 4.340320 5.229702 11.574553 4.716638 28 C 5.488680 4.904787 6.583310 12.899715 5.563081 29 C 6.186294 5.408420 7.244748 13.974530 6.263734 30 C 5.936760 5.379561 6.705954 13.820866 6.203255 31 C 4.934958 4.853029 5.367596 12.585864 5.441486 32 H 2.102947 2.154299 6.301942 9.479902 1.081130 33 H 3.245749 2.150440 6.130578 12.199987 3.153666 34 H 3.134682 4.867950 1.995382 8.174347 4.231086 35 H 5.116429 6.152061 3.325941 10.976549 6.165397 36 H 6.866156 8.930737 3.354208 7.747497 8.178964 37 H 6.852975 9.091428 4.085569 5.655068 8.065048 38 H 8.007791 10.256234 5.848903 3.503097 9.042862 39 H 6.484992 8.498049 4.893659 3.510810 7.296426 40 H 5.004779 7.063507 2.518831 5.670794 6.060541 41 H 4.181800 4.365352 4.992545 10.786867 4.486146 42 H 7.128392 6.123469 8.320403 14.980090 7.081421 43 H 6.732248 6.078195 7.453802 14.718608 6.984877 44 H 3.270532 3.999202 4.065771 10.933637 4.142479 45 H 2.509865 4.205026 2.734440 9.169827 3.752246 46 H 5.599969 6.859913 3.003868 9.676651 6.582591 47 H 6.637209 7.883568 3.487864 10.592995 7.713503 48 H 6.082090 6.879711 4.192212 11.362760 6.944356 11 12 13 14 15 11 C 0.000000 12 C 2.537119 0.000000 13 C 3.346009 1.560945 0.000000 14 C 4.789208 2.564285 1.573184 0.000000 15 C 5.858087 3.936728 2.566862 1.540606 0.000000 16 C 5.449375 2.972897 2.529593 1.507682 2.492836 17 C 7.219002 4.778054 4.830463 3.932107 4.708573 18 C 6.649861 4.362674 4.279977 3.685053 4.376808 19 C 10.280272 8.919835 8.930872 8.938864 9.294188 20 C 7.333763 5.325608 5.284947 4.945197 5.505600 21 C 8.339469 6.375950 6.537026 6.165192 6.802975 22 C 9.198801 7.447809 7.599922 7.362329 7.917145 23 C 9.170619 7.630832 7.630013 7.559547 7.963554 24 C 8.261455 6.775702 6.588227 6.605001 6.892188 25 C 7.299425 5.581171 5.333502 5.241429 5.581457 26 C 3.241095 2.519137 1.528211 2.548440 3.021201 27 C 3.593630 3.579901 2.542341 3.645712 3.699891 28 C 4.245782 4.715335 3.818027 4.796949 4.710401 29 C 4.586902 5.072344 4.360231 5.148770 5.158473 30 C 4.309823 4.386865 3.855372 4.439124 4.694295 31 C 3.646452 3.108962 2.564294 3.132991 3.654202 32 H 3.135959 4.463372 5.196950 6.620828 7.586853 33 H 1.080766 2.873404 3.534437 4.856644 5.870298 34 H 4.263951 2.627110 1.934579 2.543129 3.137609 35 H 4.936492 2.773428 2.175013 1.092672 2.162330 36 H 8.142652 5.735203 5.889337 4.969933 5.710866 37 H 8.609200 6.540389 6.834912 6.335815 7.085094 38 H 10.046610 8.313182 8.564604 8.296309 8.898606 39 H 8.485486 7.225514 6.923395 7.076804 7.229246 40 H 6.732223 5.088252 4.609613 4.610640 4.803633 41 H 3.858843 3.821789 2.738222 3.893394 3.849282 42 H 5.412258 6.117227 5.443436 6.201522 6.128163 43 H 4.982059 5.063104 4.700004 5.107247 5.406625 44 H 2.767501 1.091126 2.192187 2.836964 4.256912 45 H 3.325538 1.090241 2.185546 2.753761 4.193737 46 H 5.997836 4.216320 2.774284 2.168133 1.091676 47 H 6.827457 4.737610 3.522144 2.180243 1.093276 48 H 5.831696 4.259527 2.827696 2.177599 1.092647 16 17 18 19 20 16 C 0.000000 17 C 2.446414 0.000000 18 C 2.239303 1.373342 0.000000 19 C 7.758989 6.635171 5.716868 0.000000 20 C 3.605458 2.543404 1.472406 4.244578 0.000000 21 C 4.739578 3.041960 2.509641 3.728200 1.405623 22 C 5.995743 4.422743 3.783555 2.459360 2.430271 23 C 6.343005 5.227103 4.283968 1.432918 2.811664 24 C 5.549753 4.957454 3.771849 2.460938 2.429768 25 C 4.163184 3.773836 2.491642 3.730638 1.405227 26 C 3.876193 6.263469 5.776120 10.311516 6.779742 27 C 4.903524 7.279132 6.600956 10.575179 7.415848 28 C 6.160162 8.572507 7.957158 11.920627 8.801544 29 C 6.600792 9.015122 8.588131 12.955359 9.583075 30 C 5.880995 8.222913 7.977983 12.750576 9.107320 31 C 4.529834 6.853141 6.613947 11.494939 7.765735 32 H 6.750551 7.920220 7.001881 8.725103 7.051701 33 H 5.728173 7.641477 7.203889 11.205061 8.037684 34 H 2.513113 4.260296 3.235645 7.105952 3.817558 35 H 2.123491 4.279277 4.344708 9.821317 5.712854 36 H 3.505925 1.079790 2.212351 6.628042 2.942597 37 H 4.850169 2.754096 2.735175 4.593095 2.164037 38 H 6.886589 5.087750 4.658408 2.677276 3.413819 39 H 6.188407 5.896268 4.641163 2.680503 3.412950 40 H 3.777119 4.041014 2.689364 4.604565 2.152874 41 H 4.935755 7.197731 6.344018 9.831399 6.973250 42 H 7.667026 10.083705 9.667033 13.976737 10.656361 43 H 6.514879 8.766181 8.664266 13.630016 9.868504 44 H 3.385636 5.125522 4.982731 9.831618 6.087125 45 H 2.561546 3.912287 3.503707 8.069050 4.427960 46 H 2.772845 4.832824 4.218234 8.603390 5.111837 47 H 2.706614 4.528957 4.431263 9.473741 5.615987 48 H 3.444911 5.739712 5.429846 10.268295 6.550009 21 22 23 24 25 21 C 0.000000 22 C 1.387837 0.000000 23 C 2.418457 1.405421 0.000000 24 C 2.791947 2.428352 1.404347 0.000000 25 C 2.418021 2.793524 2.419363 1.388906 0.000000 26 C 8.054869 9.094495 9.049788 7.935746 6.725909 27 C 8.748286 9.655238 9.412254 8.186770 7.102952 28 C 10.134714 11.043728 10.780613 9.536747 8.475780 29 C 10.877986 11.886916 11.752544 10.565287 9.422905 30 C 10.336920 11.445189 11.473353 10.380296 9.149600 31 C 8.973158 10.104139 10.189912 9.145596 7.883532 32 H 7.841600 8.260196 7.946525 7.156409 6.677661 33 H 9.073473 10.017965 10.045610 9.117311 8.074414 34 H 5.149306 6.027973 5.858693 4.726990 3.548218 35 H 6.822791 8.091912 8.418760 7.550918 6.174045 36 H 2.939711 4.265005 5.291852 5.298048 4.297810 37 H 1.084980 2.135836 3.396031 3.876639 3.406049 38 H 2.150632 1.084559 2.158682 3.409928 3.878042 39 H 3.876506 3.410225 2.157868 1.084571 2.150700 40 H 3.398960 3.877024 3.402030 2.146237 1.083516 41 H 8.323832 9.115843 8.739937 7.461685 6.479994 42 H 11.956960 12.955236 12.793496 11.587152 10.466324 43 H 11.049683 12.210528 12.324044 11.278981 10.015606 44 H 7.056241 8.206906 8.514059 7.729323 6.498257 45 H 5.379890 6.472048 6.760407 6.028002 4.840624 46 H 6.473694 7.459100 7.335952 6.170069 4.939898 47 H 6.822170 7.977004 8.128393 7.151996 5.838899 48 H 7.862292 8.963193 8.960390 7.837964 6.555688 26 27 28 29 30 26 C 0.000000 27 C 1.397996 0.000000 28 C 2.413108 1.389584 0.000000 29 C 2.832453 2.435899 1.389669 0.000000 30 C 2.450533 2.795528 2.389644 1.394592 0.000000 31 C 1.398302 2.385154 2.727727 2.398758 1.387517 32 H 5.611967 5.557264 6.376703 7.166640 7.209750 33 H 3.044214 3.476764 3.859201 3.892547 3.499537 34 H 3.210508 3.628360 5.017524 5.901070 5.656593 35 H 2.760818 4.045455 5.002312 5.054905 4.096512 36 H 7.316435 8.353729 9.641670 10.052917 9.215690 37 H 8.359431 9.191701 10.561910 11.190048 10.525355 38 H 10.073208 10.678291 12.067265 12.879866 12.392289 39 H 8.155910 8.222838 9.522580 10.645691 10.602211 40 H 5.905367 6.168111 7.521879 8.520082 8.338510 41 H 2.150443 1.081449 2.148979 3.409429 3.876810 42 H 3.915773 3.409221 2.147431 1.083646 2.170202 43 H 3.415506 3.878814 3.388970 2.170862 1.083973 44 H 2.734101 3.974363 4.903893 4.955705 4.025369 45 H 3.466033 4.490919 5.710574 6.128942 5.424495 46 H 3.342458 3.694380 4.799355 5.511838 5.282999 47 H 4.029758 4.760193 5.690964 6.022496 5.463328 48 H 2.684102 3.213326 3.975085 4.304482 3.919729 31 32 33 34 35 31 C 0.000000 32 H 6.483000 0.000000 33 H 3.045829 4.167447 0.000000 34 H 4.450330 4.858087 4.847063 0.000000 35 H 2.821550 7.141275 4.803536 3.538778 0.000000 36 H 7.849277 8.724148 8.573690 5.297037 5.226371 37 H 9.141827 8.333401 9.279533 5.689319 6.841377 38 H 11.037438 9.028220 10.870725 7.053898 8.964298 39 H 9.441894 7.172409 9.364929 4.997460 8.084673 40 H 7.128245 6.297422 7.466074 2.751043 5.625632 41 H 3.373402 5.182818 4.023062 3.191388 4.534308 42 H 3.394545 7.939562 4.654946 6.953845 6.063632 43 H 2.135923 8.011144 4.049214 6.574086 4.562547 44 H 2.792566 5.177705 2.740995 3.623856 2.604493 45 H 4.102169 4.600064 3.821153 2.525355 3.064041 46 H 4.281587 7.317492 6.164022 2.697708 3.063305 47 H 4.465245 8.552193 6.812292 3.957826 2.528373 48 H 3.114359 7.831521 5.679508 3.790978 2.480718 36 37 38 39 40 36 H 0.000000 37 H 2.319256 0.000000 38 H 4.727555 2.462041 0.000000 39 H 6.312389 4.961146 4.304301 0.000000 40 H 4.767148 4.301760 4.961551 2.477329 0.000000 41 H 8.273416 8.878379 10.160955 7.393755 5.499200 42 H 11.117489 12.273605 13.952584 11.627572 9.544601 43 H 9.708784 11.153210 13.125117 11.555064 9.248306 44 H 6.016245 7.077691 9.017471 8.238364 6.053394 45 H 4.817765 5.498002 7.297392 6.591970 4.521922 46 H 5.846482 6.912821 8.486291 6.391975 4.056028 47 H 5.425006 7.013728 8.909960 7.565057 5.174372 48 H 6.740188 8.146864 9.955304 8.098262 5.712639 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960188 2.535915 0.000000 44 H 4.463057 5.952679 4.499610 0.000000 45 H 4.571627 7.184554 6.068225 1.775101 0.000000 46 H 3.532569 6.474540 6.117279 4.771586 4.395204 47 H 4.927589 6.944431 6.044620 4.951989 4.850038 48 H 3.564015 5.207826 4.621788 4.450181 4.753736 46 47 48 46 H 0.000000 47 H 1.778623 0.000000 48 H 1.773145 1.774397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319348 0.0726957 0.0650405 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9516260014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3116.8929937841 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= 0.000522 -0.000241 0.000368 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48157225 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000198 -0.000008830 0.000010810 2 9 -0.000000878 -0.000000577 0.000001825 3 9 -0.000002207 0.000001023 0.000002404 4 8 -0.000004597 -0.000004788 0.000014502 5 7 -0.000004278 0.000001114 -0.000008927 6 7 0.000003536 -0.000006916 -0.000003743 7 7 -0.000003572 -0.000001147 0.000000130 8 7 0.000001276 -0.000010151 -0.000004179 9 7 -0.015867454 0.009274314 -0.014472094 10 6 0.000000376 0.000000140 0.000001390 11 6 -0.000003454 0.000009787 0.000004424 12 6 0.000000565 0.000003912 -0.000000260 13 6 0.000005331 -0.000002594 0.000002368 14 6 -0.000005651 0.000003333 -0.000006788 15 6 -0.000001825 -0.000001868 0.000000024 16 6 0.000009466 -0.000000704 0.000001006 17 6 -0.000012423 0.000010884 0.000004626 18 6 0.000021222 -0.000008175 0.000002615 19 6 0.015522141 -0.009072848 0.014159024 20 6 -0.000044213 0.000025278 -0.000040565 21 6 0.000030668 -0.000034911 0.000072775 22 6 -0.000236013 0.000097551 0.000091261 23 6 0.000446557 -0.000261413 0.000410364 24 6 0.000043437 0.000017330 -0.000268668 25 6 0.000074994 -0.000025157 0.000025368 26 6 0.000009039 0.000000490 -0.000000177 27 6 0.000000219 -0.000001702 0.000000206 28 6 0.000003541 -0.000000270 -0.000001556 29 6 -0.000000232 0.000000300 0.000000288 30 6 0.000000320 -0.000000634 -0.000000405 31 6 0.000001017 -0.000000594 -0.000000953 32 1 -0.000000706 0.000000574 0.000000578 33 1 -0.000000386 0.000000493 0.000000172 34 1 0.000001300 0.000000556 -0.000007101 35 1 0.000003354 0.000004272 -0.000001969 36 1 -0.000001615 0.000001873 0.000001597 37 1 0.000004537 -0.000005750 0.000006042 38 1 0.000004048 -0.000000743 -0.000010450 39 1 -0.000008644 0.000003312 0.000006612 40 1 0.000006544 -0.000003720 0.000003306 41 1 0.000000835 0.000000704 -0.000000244 42 1 0.000000389 -0.000000005 0.000000162 43 1 0.000000275 -0.000000219 -0.000000142 44 1 -0.000007473 -0.000008529 0.000000761 45 1 0.000009332 0.000005565 0.000003626 46 1 0.000002882 0.000002438 -0.000003630 47 1 0.000002803 -0.000003390 0.000002257 48 1 -0.000004186 0.000000393 0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867454 RMS 0.002727900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023392884 RMS 0.001451253 Search for a local minimum. Step number 287 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00311986 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31650 0.00001 0.00000 0.00002 0.00002 3.31652 R2 3.26917 -0.00001 0.00000 -0.00003 -0.00003 3.26914 R3 2.58097 0.00000 0.00000 0.00000 0.00000 2.58098 R4 2.54679 -0.00000 0.00000 -0.00001 -0.00001 2.54678 R5 2.66329 0.00000 0.00000 0.00000 0.00000 2.66329 R6 1.84285 -0.00001 0.00000 -0.00001 -0.00001 1.84284 R7 2.57170 0.00000 0.00000 0.00000 0.00000 2.57170 R8 2.55921 0.00000 0.00000 0.00000 0.00000 2.55921 R9 2.73527 -0.00000 0.00000 -0.00001 -0.00001 2.73526 R10 2.50378 -0.00000 0.00000 -0.00000 -0.00000 2.50378 R11 2.57880 0.00000 0.00000 0.00000 0.00000 2.57880 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.46455 -0.00001 0.00000 -0.00001 -0.00001 2.46454 R14 2.61741 -0.00000 0.00000 -0.00000 -0.00000 2.61741 R15 2.21802 -0.02339 0.00000 -0.05000 -0.05000 2.16802 R16 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R17 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R18 2.94976 0.00000 0.00000 0.00000 0.00000 2.94976 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R21 2.97289 0.00000 0.00000 0.00001 0.00001 2.97289 R22 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R23 2.91132 0.00000 0.00000 0.00000 0.00000 2.91132 R24 2.84911 0.00000 0.00000 0.00000 0.00000 2.84911 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R27 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R28 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R29 2.59524 0.00001 0.00000 0.00002 0.00002 2.59526 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78244 -0.00003 0.00000 -0.00007 -0.00007 2.78238 R32 2.70782 -0.00051 0.00000 -0.00109 -0.00109 2.70674 R33 2.65624 0.00007 0.00000 0.00015 0.00015 2.65639 R34 2.65549 0.00007 0.00000 0.00014 0.00014 2.65563 R35 2.62263 -0.00007 0.00000 -0.00015 -0.00015 2.62248 R36 2.05031 -0.00000 0.00000 -0.00001 -0.00001 2.05031 R37 2.65586 0.00020 0.00000 0.00042 0.00042 2.65628 R38 2.04952 -0.00001 0.00000 -0.00002 -0.00002 2.04950 R39 2.65383 0.00020 0.00000 0.00043 0.00043 2.65426 R40 2.62465 -0.00007 0.00000 -0.00015 -0.00015 2.62451 R41 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R42 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R43 2.64183 0.00000 0.00000 0.00000 0.00000 2.64183 R44 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R45 2.62593 -0.00000 0.00000 -0.00000 -0.00000 2.62593 R46 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R47 2.62609 0.00000 0.00000 0.00000 0.00000 2.62609 R48 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R49 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R50 2.62203 -0.00000 0.00000 -0.00000 -0.00000 2.62203 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55631 0.00000 0.00000 0.00001 0.00001 1.55632 A2 1.86813 0.00000 0.00000 0.00001 0.00001 1.86814 A3 1.91204 0.00000 0.00000 0.00000 0.00000 1.91205 A4 2.10187 -0.00000 0.00000 -0.00001 -0.00001 2.10186 A5 2.26487 0.00000 0.00000 0.00000 0.00000 2.26487 A6 1.78300 -0.00000 0.00000 -0.00000 -0.00000 1.78300 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96727 -0.00001 0.00000 -0.00001 -0.00001 1.96726 A9 2.01420 -0.00000 0.00000 -0.00000 -0.00000 2.01420 A10 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A11 2.14790 0.00000 0.00000 0.00000 0.00000 2.14790 A12 1.92893 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A13 2.14233 0.00000 0.00000 0.00000 0.00000 2.14233 A14 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90922 0.00000 0.00000 0.00000 0.00000 1.90922 A17 1.85686 -0.00000 0.00000 -0.00000 -0.00000 1.85686 A18 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A19 1.91591 0.00000 0.00000 0.00000 0.00000 1.91591 A20 1.90117 0.00000 0.00000 0.00000 0.00000 1.90117 A21 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A22 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A23 1.86775 -0.00000 0.00000 -0.00000 -0.00000 1.86775 A24 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A25 1.90703 0.00000 0.00000 0.00000 0.00000 1.90703 A26 1.92866 -0.00000 0.00000 -0.00001 -0.00001 1.92865 A27 1.93804 -0.00000 0.00000 -0.00000 -0.00000 1.93804 A28 1.92624 0.00000 0.00000 0.00001 0.00001 1.92624 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91501 -0.00000 0.00000 -0.00001 -0.00001 1.91501 A31 1.90623 0.00000 0.00000 0.00000 0.00000 1.90624 A32 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A33 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A34 1.93018 0.00000 0.00000 0.00000 0.00000 1.93019 A35 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A36 1.90212 -0.00000 0.00000 -0.00000 -0.00000 1.90212 A37 1.89432 0.00000 0.00000 0.00000 0.00000 1.89432 A38 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A39 1.98100 0.00000 0.00000 0.00000 0.00000 1.98100 A40 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Maximum Force 0.023393 0.000002 NO RMS Force 0.001451 0.000001 NO Maximum Displacement 0.032664 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-5.632288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012274 7.923432 6.659887 2 9 0 -2.049114 10.793224 2.836026 3 9 0 2.376240 9.526150 -0.064738 4 8 0 1.081100 8.396322 4.428562 5 7 0 1.117378 11.148084 5.105453 6 7 0 2.115203 10.853733 5.982787 7 7 0 2.782452 12.458868 4.517375 8 7 0 -0.511891 7.354869 6.482673 9 7 0 3.779198 4.327617 12.021425 10 6 0 3.083032 11.667966 5.588065 11 6 0 1.541788 12.097902 4.238395 12 6 0 -0.119242 10.396050 5.122504 13 6 0 -0.069081 9.166148 4.162622 14 6 0 -1.364711 8.293031 4.346816 15 6 0 -1.340486 7.064400 3.417652 16 6 0 -1.495676 7.844377 5.780227 17 6 0 -2.217970 7.247551 8.040109 18 6 0 -0.891222 7.016363 7.771062 19 6 0 3.001024 4.782467 11.311654 20 6 0 0.107620 6.452006 8.693933 21 6 0 -0.131001 6.383452 10.077534 22 6 0 0.810862 5.835975 10.937204 23 6 0 2.026379 5.347776 10.427288 24 6 0 2.279331 5.421267 9.047634 25 6 0 1.328809 5.967568 8.195045 26 6 0 0.045047 9.656892 2.719857 27 6 0 1.172084 9.350578 1.951512 28 6 0 1.279545 9.836931 0.654263 29 6 0 0.299720 10.632734 0.073039 30 6 0 -0.829554 10.946739 0.828702 31 6 0 -0.933862 10.457202 2.122795 32 1 0 4.038076 11.697893 6.093870 33 1 0 0.920531 12.481759 3.441683 34 1 0 0.968866 8.012888 5.318152 35 1 0 -2.228549 8.914520 4.098888 36 1 0 -2.764331 7.040285 8.948119 37 1 0 -1.052808 6.778914 10.491123 38 1 0 0.619322 5.790332 12.003726 39 1 0 3.218214 5.048086 8.653296 40 1 0 1.522532 6.018488 7.130207 41 1 0 1.961791 8.745038 2.374850 42 1 0 0.425658 10.993347 -0.941055 43 1 0 -1.628459 11.563053 0.432589 44 1 0 -0.946738 11.053367 4.850954 45 1 0 -0.259054 10.057124 6.149251 46 1 0 -0.443699 6.472988 3.611978 47 1 0 -2.221778 6.439150 3.583904 48 1 0 -1.329666 7.378104 2.371063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877017 0.000000 3 F 8.765009 5.440925 0.000000 4 O 4.685953 4.252005 4.810785 0.000000 5 N 5.465225 3.911892 5.562939 2.834024 0.000000 6 N 5.944422 5.219894 6.197030 3.086074 1.360886 7 N 7.664164 5.380087 5.455420 4.405311 2.199196 8 N 2.570328 5.242459 7.478259 2.800289 4.351981 9 N 9.370169 12.654835 13.231341 9.026941 10.071481 10 C 7.233471 5.888787 6.086142 4.006973 2.089734 11 C 6.635459 4.069815 5.082045 3.734982 1.354278 12 C 4.104513 3.018300 5.821653 2.433370 1.447437 13 C 4.055005 2.885787 4.896915 1.409351 2.494932 14 C 2.863803 3.000310 5.914145 2.449355 3.858449 15 C 3.747653 3.839866 5.656970 2.942793 5.056308 16 C 1.755027 4.203607 7.209974 2.961658 4.265894 17 C 1.729956 6.299427 9.591003 5.024621 5.911930 18 C 2.560536 6.321390 8.852972 4.119059 5.311409 19 C 8.225834 11.552893 12.341604 8.007684 9.087691 20 C 4.004520 7.603470 9.555696 4.787632 5.995828 21 C 4.727958 8.692795 10.910019 6.118147 6.998697 22 C 6.104857 9.918813 11.709421 6.999345 7.894414 23 C 6.798187 10.192634 11.298842 6.794991 7.924126 24 C 6.321650 9.283180 9.994738 5.623392 7.048926 25 C 5.002711 7.963441 9.054537 4.488497 6.035563 26 C 5.279767 2.385426 3.633941 2.362649 3.010750 27 C 6.458668 3.638641 2.355013 2.656061 3.630615 28 C 7.625531 4.093233 1.347697 4.044758 4.643115 29 C 7.854693 3.629997 2.357000 4.958092 5.124388 30 C 6.921515 2.353772 3.618484 4.807724 4.703370 31 C 5.596874 1.365795 4.075407 3.691051 3.685262 32 H 8.017130 6.963178 6.738444 4.734694 3.132049 33 H 6.826576 3.469403 4.811414 4.206008 2.141394 34 H 4.202111 4.795771 5.765950 0.975187 3.145911 35 H 2.855731 2.270802 6.238105 3.366154 4.146952 36 H 2.465244 7.207896 10.669423 6.087082 6.834307 37 H 4.452841 8.701024 11.433804 6.627534 7.266690 38 H 6.804059 10.779434 12.755035 8.024184 8.748699 39 H 7.145648 9.725841 9.836976 5.798821 7.362790 40 H 4.941101 7.348111 8.049829 3.625995 5.529605 41 H 6.616488 4.527152 2.594898 2.261626 3.734148 42 H 8.889212 4.520054 2.593332 6.000578 6.087913 43 H 7.344455 2.558534 4.520390 5.773880 5.435759 44 H 4.163554 2.311458 6.126876 3.369040 2.081902 45 H 3.520457 3.837136 6.770552 2.741358 2.043104 46 H 4.241594 4.673745 5.549063 2.586704 5.150141 47 H 3.505659 4.421209 6.632039 3.931027 5.969853 48 H 4.639242 3.520915 4.927573 3.328943 5.260957 6 7 8 9 10 6 N 0.000000 7 N 2.273569 0.000000 8 N 4.403812 6.384819 0.000000 9 N 9.045674 11.109524 7.632527 0.000000 10 C 1.324943 1.364644 5.685649 9.785371 0.000000 11 C 2.218032 1.321883 5.634781 11.223141 2.093297 12 C 2.437684 3.611264 3.354552 9.980923 3.476935 13 C 3.306363 4.370251 2.976483 9.999071 4.269285 14 C 4.619891 5.880668 2.483814 10.054050 5.719555 15 C 5.734173 6.878103 3.188306 10.379117 6.743221 16 C 4.704859 6.417999 1.304179 8.896317 5.968361 17 C 6.001126 8.035653 2.312538 7.768071 7.324836 18 C 5.192488 7.328249 1.385072 6.863510 6.495967 19 C 8.126609 10.253640 6.502067 1.147266 8.954121 20 C 5.545800 7.789786 2.467514 5.391263 6.760601 21 C 6.464967 8.735804 3.743228 4.826472 7.642737 22 C 7.171154 9.432078 4.888717 3.501671 8.233356 23 C 7.076513 9.277195 5.102080 2.579607 8.029906 24 C 6.239544 8.384761 4.255439 3.505582 7.185805 25 C 5.420988 7.601008 2.871410 4.830635 6.509084 26 C 4.045328 4.309933 4.446153 11.351838 4.636851 27 C 4.404557 4.340323 5.229727 11.551205 4.716623 28 C 5.488659 4.904785 6.583331 12.876847 5.563062 29 C 6.186270 5.408405 7.244759 13.950814 6.263709 30 C 5.936736 5.379538 6.705954 13.796029 6.203228 31 C 4.934934 4.853007 5.367594 12.560559 5.441461 32 H 2.102947 2.154301 6.302002 9.461707 1.081130 33 H 3.245754 2.150439 6.130617 12.176781 3.153669 34 H 3.134682 4.867965 1.995430 8.149421 4.231093 35 H 5.116425 6.152046 3.325938 10.949854 6.165388 36 H 6.866253 8.930809 3.354231 7.721499 8.179062 37 H 6.853140 9.091577 4.085582 5.630183 8.065232 38 H 8.007958 10.256411 5.848884 3.482049 9.043072 39 H 6.484889 8.497966 4.893520 3.489710 7.296350 40 H 5.004740 7.063483 2.518748 5.645848 6.060525 41 H 4.181786 4.365367 4.992583 10.764432 4.486139 42 H 7.128369 6.123454 8.320413 14.956741 7.081396 43 H 6.732223 6.078165 7.453794 14.693380 6.984847 44 H 3.270532 3.999196 4.065771 10.908064 4.142477 45 H 2.509859 4.205016 2.734461 9.144242 3.752237 46 H 5.599968 6.859924 3.003873 9.651646 6.582595 47 H 6.637212 7.883571 3.487853 10.567027 7.713507 48 H 6.082078 6.879705 4.192211 11.337348 6.944345 11 12 13 14 15 11 C 0.000000 12 C 2.537118 0.000000 13 C 3.346016 1.560945 0.000000 14 C 4.789211 2.564288 1.573187 0.000000 15 C 5.858094 3.936731 2.566865 1.540607 0.000000 16 C 5.449395 2.972912 2.529604 1.507683 2.492832 17 C 7.219053 4.778088 4.830491 3.932110 4.708571 18 C 6.649911 4.362694 4.279992 3.685041 4.376794 19 C 10.279881 8.919302 8.930333 8.938269 9.293610 20 C 7.333813 5.325604 5.284938 4.945155 5.505559 21 C 8.339587 6.376002 6.537080 6.165197 6.802983 22 C 9.198914 7.447826 7.599954 7.362299 7.917133 23 C 9.170683 7.630825 7.630003 7.559507 7.963515 24 C 8.261369 6.775564 6.588058 6.604828 6.892000 25 C 7.299414 5.581112 5.333427 5.241345 5.581368 26 C 3.241099 2.519138 1.528210 2.548437 3.021197 27 C 3.593648 3.579906 2.542344 3.645712 3.699890 28 C 4.245794 4.715337 3.818027 4.796944 4.710394 29 C 4.586899 5.072342 4.360227 5.148759 5.158461 30 C 4.309808 4.386860 3.855366 4.439108 4.694280 31 C 3.646437 3.108955 2.564286 3.132976 3.654190 32 H 3.135960 4.463366 5.196940 6.620830 7.586852 33 H 1.080766 2.873407 3.534453 4.856649 5.870311 34 H 4.263972 2.627112 1.934578 2.543139 3.137616 35 H 4.936479 2.773427 2.175013 1.092673 2.162333 36 H 8.142705 5.735240 5.889367 4.969939 5.710865 37 H 8.609307 6.540434 6.834949 6.335798 7.085073 38 H 10.046728 8.313202 8.564633 8.296273 8.898582 39 H 8.485380 7.225360 6.923214 7.076626 7.229055 40 H 6.732178 5.088157 4.609507 4.610529 4.803527 41 H 3.858873 3.821798 2.738230 3.893402 3.849287 42 H 5.412254 6.117225 5.443432 6.201509 6.128150 43 H 4.982036 5.063095 4.699996 5.107228 5.406607 44 H 2.767497 1.091126 2.192186 2.836955 4.256907 45 H 3.325534 1.090242 2.185548 2.753774 4.193748 46 H 5.997851 4.216323 2.774285 2.168135 1.091676 47 H 6.827464 4.737616 3.522150 2.180246 1.093277 48 H 5.831696 4.259526 2.827696 2.177595 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446421 0.000000 18 C 2.239284 1.373352 0.000000 19 C 7.758369 6.634572 5.716263 0.000000 20 C 3.605404 2.543374 1.472371 4.244008 0.000000 21 C 4.739566 3.041909 2.509647 3.727705 1.405700 22 C 5.995682 4.422616 3.783499 2.459044 2.430289 23 C 6.342954 5.227071 4.283937 1.432344 2.811668 24 C 5.549603 4.957433 3.771787 2.460628 2.429785 25 C 4.163109 3.773858 2.491640 3.730149 1.405301 26 C 3.876197 6.263485 5.776128 10.311003 6.779734 27 C 4.903534 7.279162 6.600981 10.574730 7.415865 28 C 6.160165 8.572528 7.957177 11.920196 8.801558 29 C 6.600786 9.015123 8.588134 12.954888 9.583069 30 C 5.880983 8.222899 7.977970 12.750052 9.107292 31 C 4.529823 6.853131 6.613933 11.494393 7.765703 32 H 6.750583 7.920322 7.001977 8.724899 7.051818 33 H 5.728190 7.641508 7.203924 11.204641 8.037716 34 H 2.513141 4.260366 3.235700 7.105445 3.817590 35 H 2.123490 4.279267 4.344687 9.820707 5.712802 36 H 3.505936 1.079792 2.212368 6.627469 2.942581 37 H 4.850142 2.754032 2.735183 4.592670 2.164105 38 H 6.886527 5.087629 4.658362 2.677174 3.413851 39 H 6.188258 5.896249 4.641112 2.680409 3.412981 40 H 3.777023 4.041024 2.689360 4.604148 2.152941 41 H 4.935774 7.197780 6.344061 9.830994 6.973289 42 H 7.667019 10.083703 9.667035 13.976281 10.656356 43 H 6.514860 8.766153 8.664241 13.629471 9.868463 44 H 3.385631 5.125522 4.982722 9.831056 6.087092 45 H 2.561574 3.912339 3.503731 8.068489 4.427949 46 H 2.772845 4.832839 4.218236 8.602847 5.111816 47 H 2.706607 4.528939 4.431235 9.473140 5.615929 48 H 3.444905 5.739705 5.429832 10.267734 6.549972 21 22 23 24 25 21 C 0.000000 22 C 1.387757 0.000000 23 C 2.418521 1.405644 0.000000 24 C 2.792167 2.428756 1.404574 0.000000 25 C 2.418216 2.793746 2.419432 1.388829 0.000000 26 C 8.054925 9.094540 9.049787 7.935572 6.725833 27 C 8.748377 9.655339 9.412280 8.186601 7.102889 28 C 10.134802 11.043830 10.780644 9.536579 8.475718 29 C 10.878044 11.886978 11.752557 10.565113 9.422833 30 C 10.336946 11.445203 11.473342 10.380118 9.149518 31 C 8.973177 10.104138 10.189890 9.145417 7.883446 32 H 7.841815 8.260440 7.946661 7.156391 6.677700 33 H 9.073565 10.018049 10.045660 9.117213 8.074393 34 H 5.149416 6.028072 5.858705 4.726823 3.548155 35 H 6.822773 8.091849 8.418713 7.550755 6.173964 36 H 2.939631 4.264836 5.291827 5.298080 4.297864 37 H 1.084975 2.135740 3.396119 3.876856 3.406222 38 H 2.150579 1.084546 2.158894 3.410325 3.878251 39 H 3.876713 3.410623 2.158085 1.084559 2.150650 40 H 3.399134 3.877243 3.402126 2.146147 1.083514 41 H 8.323955 9.115985 8.739984 7.461524 6.479945 42 H 11.957020 12.955304 12.793514 11.586980 10.466254 43 H 11.049688 12.210513 12.324021 11.278801 10.015518 44 H 7.056251 8.206874 8.514030 7.729178 6.498185 45 H 5.379932 6.472041 6.760382 6.027868 4.840562 46 H 6.473733 7.459131 7.335928 6.169876 4.939812 47 H 6.822147 7.976951 8.128336 7.151812 5.838808 48 H 7.862304 8.963191 8.960359 7.837772 6.555598 26 27 28 29 30 26 C 0.000000 27 C 1.397996 0.000000 28 C 2.413106 1.389584 0.000000 29 C 2.832450 2.435899 1.389669 0.000000 30 C 2.450531 2.795529 2.389645 1.394592 0.000000 31 C 1.398300 2.385155 2.727727 2.398757 1.387516 32 H 5.611945 5.557241 6.376676 7.166609 7.209719 33 H 3.044237 3.476806 3.859237 3.892565 3.499536 34 H 3.210502 3.628358 5.017521 5.901065 5.656585 35 H 2.760812 4.045451 5.002300 5.054885 4.096487 36 H 7.316452 8.353761 9.641691 10.052917 9.215675 37 H 8.359462 9.191765 10.561967 11.190073 10.525349 38 H 10.073246 10.678385 12.067360 12.879918 12.392293 39 H 8.155720 8.222652 9.522395 10.645502 10.602019 40 H 5.905262 6.168024 7.521795 8.519986 8.338400 41 H 2.150445 1.081449 2.148979 3.409430 3.876811 42 H 3.915771 3.409221 2.147431 1.083646 2.170201 43 H 3.415504 3.878815 3.388971 2.170862 1.083973 44 H 2.734109 3.974375 4.903903 4.955710 4.025370 45 H 3.466035 4.490921 5.710575 6.128940 5.424492 46 H 3.342454 3.694378 4.799350 5.511828 5.282987 47 H 4.029756 4.760191 5.690956 6.022481 5.463312 48 H 2.684096 3.213321 3.975075 4.304467 3.919712 31 32 33 34 35 31 C 0.000000 32 H 6.482972 0.000000 33 H 3.045828 4.167448 0.000000 34 H 4.450321 4.858091 4.847090 0.000000 35 H 2.821529 7.141268 4.803521 3.538786 0.000000 36 H 7.849266 8.724264 8.573721 5.297110 5.226362 37 H 9.141819 8.333623 9.279607 5.689418 6.841334 38 H 11.037430 9.028486 10.870810 7.053994 8.964228 39 H 9.441701 7.172362 9.364815 4.997279 8.084502 40 H 7.128129 6.297427 7.466022 2.750949 5.625523 41 H 3.373402 5.182800 4.023112 3.191391 4.534312 42 H 3.394543 7.939529 4.654961 6.953840 6.063610 43 H 2.135922 8.011111 4.049199 6.574077 4.562518 44 H 2.792567 5.177704 2.740993 3.623855 2.604479 45 H 4.102167 4.600056 3.821152 2.525354 3.064057 46 H 4.281575 7.317494 6.164045 2.697714 3.063307 47 H 4.465233 8.552197 6.812302 3.957837 2.528381 48 H 3.114345 7.831508 5.679517 3.790980 2.480715 36 37 38 39 40 36 H 0.000000 37 H 2.319157 0.000000 38 H 4.727390 2.461966 0.000000 39 H 6.312418 4.961350 4.304713 0.000000 40 H 4.767186 4.301904 4.961757 2.477260 0.000000 41 H 8.273468 8.878476 10.161091 7.393574 5.499131 42 H 11.117486 12.273630 13.952642 11.627385 9.544508 43 H 9.708752 11.153181 13.125091 11.554871 9.248190 44 H 6.016248 7.077691 9.017440 8.238206 6.053288 45 H 4.817820 5.498050 7.297392 6.591820 4.521825 46 H 5.846499 6.912831 8.486310 6.391779 4.055930 47 H 5.424991 7.013672 8.909894 7.564874 5.174271 48 H 6.740181 8.146843 9.955288 8.098064 5.712533 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960189 2.535914 0.000000 44 H 4.463072 5.952684 4.499607 0.000000 45 H 4.571632 7.184552 6.068221 1.775102 0.000000 46 H 3.532574 6.474530 6.117265 4.771581 4.395211 47 H 4.927594 6.944414 6.044600 4.951984 4.850054 48 H 3.564017 5.207809 4.621770 4.450175 4.753742 46 47 48 46 H 0.000000 47 H 1.778623 0.000000 48 H 1.773145 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320762 0.0727479 0.0650913 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8229816980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3117.7643352785 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55222.chk" B after Tr= -0.000546 0.000234 -0.000356 Rot= 1.000000 -0.000001 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1795.48120227 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001781 0.000006702 -0.000021702 2 9 0.000001901 0.000001352 -0.000003286 3 9 0.000005307 -0.000000678 -0.000003350 4 8 0.000000072 0.000004673 0.000001289 5 7 0.000002405 0.000003781 -0.000008307 6 7 0.000002123 -0.000002344 -0.000008297 7 7 0.000004705 0.000003039 0.000000469 8 7 -0.000006733 0.000000775 0.000001213 9 7 0.027137226 -0.015857972 0.024748666 10 6 -0.000002190 0.000000860 -0.000000985 11 6 -0.000006809 0.000003849 0.000008789 12 6 -0.000005709 -0.000000365 0.000001715 13 6 0.000000664 -0.000011574 0.000004655 14 6 -0.000004635 -0.000000636 -0.000003791 15 6 -0.000000148 0.000003803 -0.000002692 16 6 -0.000022037 0.000008315 -0.000000551 17 6 0.000026217 -0.000001039 -0.000002887 18 6 -0.000037335 0.000006398 -0.000007251 19 6 -0.026547620 0.015515787 -0.024211485 20 6 0.000076296 -0.000039177 0.000070000 21 6 -0.000061718 0.000039266 -0.000127974 22 6 0.000403430 -0.000164355 -0.000155676 23 6 -0.000764110 0.000446655 -0.000701319 24 6 -0.000074485 -0.000029601 0.000460029 25 6 -0.000118238 0.000066268 -0.000040026 26 6 0.000012057 0.000000965 0.000002893 27 6 -0.000001205 0.000000294 -0.000001138 28 6 -0.000004679 0.000001735 0.000003329 29 6 0.000001440 -0.000000274 -0.000000381 30 6 -0.000000610 -0.000000237 -0.000000021 31 6 -0.000001481 -0.000000336 0.000000883 32 1 -0.000000380 0.000000638 0.000000526 33 1 -0.000000512 -0.000000148 0.000000409 34 1 -0.000006951 -0.000009074 0.000008034 35 1 0.000003963 0.000002773 -0.000002240 36 1 0.000002709 0.000000734 -0.000002414 37 1 -0.000010621 0.000004353 -0.000010685 38 1 -0.000008422 0.000000506 0.000017764 39 1 0.000015243 -0.000004153 -0.000010524 40 1 -0.000011385 0.000004432 -0.000005403 41 1 -0.000000046 0.000000333 0.000001305 42 1 0.000000428 0.000000078 -0.000000234 43 1 0.000000082 -0.000000152 -0.000000312 44 1 -0.000006683 -0.000008080 0.000001233 45 1 0.000008146 0.000002817 0.000001337 46 1 0.000002829 0.000002175 -0.000002625 47 1 0.000003171 -0.000001884 0.000004030 48 1 -0.000003887 -0.000001277 -0.000003011 ------------------------------------------------------------------- Cartesian Forces: Max 0.027137226 RMS 0.004665089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040005082 RMS 0.002481841 Search for a local minimum. Step number 288 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312004 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31652 -0.00002 0.00000 -0.00002 -0.00002 3.31650 R2 3.26914 0.00002 0.00000 0.00003 0.00003 3.26917 R3 2.58098 -0.00000 0.00000 -0.00000 -0.00000 2.58097 R4 2.54678 0.00001 0.00000 0.00001 0.00001 2.54679 R5 2.66329 -0.00000 0.00000 -0.00000 -0.00000 2.66329 R6 1.84284 0.00001 0.00000 0.00001 0.00001 1.84285 R7 2.57170 -0.00000 0.00000 -0.00000 -0.00000 2.57170 R8 2.55921 -0.00000 0.00000 -0.00000 -0.00000 2.55921 R9 2.73526 0.00001 0.00000 0.00001 0.00001 2.73527 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57880 -0.00000 0.00000 -0.00000 -0.00000 2.57880 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.46454 0.00001 0.00000 0.00001 0.00001 2.46455 R14 2.61741 0.00000 0.00000 0.00000 0.00000 2.61741 R15 2.16802 0.04001 0.00000 0.05000 0.05000 2.21802 R16 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R17 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R18 2.94976 -0.00000 0.00000 -0.00000 -0.00000 2.94976 R19 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R20 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06026 R21 2.97289 -0.00001 0.00000 -0.00001 -0.00001 2.97289 R22 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R23 2.91132 -0.00000 0.00000 -0.00000 -0.00000 2.91132 R24 2.84911 -0.00000 0.00000 -0.00000 -0.00000 2.84911 R25 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R26 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R27 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 R28 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R29 2.59526 -0.00001 0.00000 -0.00002 -0.00002 2.59524 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78238 0.00005 0.00000 0.00007 0.00007 2.78244 R32 2.70674 0.00087 0.00000 0.00108 0.00108 2.70782 R33 2.65639 -0.00012 0.00000 -0.00014 -0.00014 2.65624 R34 2.65563 -0.00011 0.00000 -0.00014 -0.00014 2.65549 R35 2.62248 0.00012 0.00000 0.00015 0.00015 2.62263 R36 2.05031 0.00001 0.00000 0.00001 0.00001 2.05031 R37 2.65628 -0.00034 0.00000 -0.00042 -0.00042 2.65586 R38 2.04950 0.00002 0.00000 0.00002 0.00002 2.04952 R39 2.65426 -0.00034 0.00000 -0.00043 -0.00043 2.65383 R40 2.62451 0.00012 0.00000 0.00015 0.00015 2.62465 R41 2.04952 0.00002 0.00000 0.00002 0.00002 2.04954 R42 2.04754 0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.64183 -0.00000 0.00000 -0.00000 -0.00000 2.64183 R44 2.64240 0.00000 0.00000 0.00000 0.00000 2.64241 R45 2.62593 0.00000 0.00000 0.00000 0.00000 2.62593 R46 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R47 2.62609 -0.00000 0.00000 -0.00000 -0.00000 2.62609 R48 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R49 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R50 2.62203 0.00000 0.00000 0.00000 0.00000 2.62203 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55632 -0.00001 0.00000 -0.00001 -0.00001 1.55631 A2 1.86814 -0.00001 0.00000 -0.00001 -0.00001 1.86813 A3 1.91205 -0.00000 0.00000 -0.00000 -0.00000 1.91204 A4 2.10186 0.00000 0.00000 0.00001 0.00001 2.10187 A5 2.26487 -0.00000 0.00000 -0.00000 -0.00000 2.26487 A6 1.78300 0.00000 0.00000 0.00000 0.00000 1.78300 A7 1.78652 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A8 1.96726 0.00001 0.00000 0.00002 0.00002 1.96727 A9 2.01420 0.00000 0.00000 0.00000 0.00000 2.01420 A10 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A11 2.14790 -0.00000 0.00000 -0.00000 -0.00000 2.14790 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14233 -0.00000 0.00000 -0.00000 -0.00000 2.14233 A14 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90922 -0.00000 0.00000 -0.00000 -0.00000 1.90922 A17 1.85686 0.00000 0.00000 0.00000 0.00000 1.85686 A18 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A19 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91590 A20 1.90117 0.00000 0.00000 0.00000 0.00000 1.90117 A21 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A22 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A23 1.86775 0.00000 0.00000 0.00000 0.00000 1.86775 A24 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A25 1.90703 -0.00000 0.00000 -0.00000 -0.00000 1.90703 A26 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A27 1.93804 0.00000 0.00000 0.00000 0.00000 1.93804 A28 1.92624 -0.00001 0.00000 -0.00001 -0.00001 1.92624 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91501 0.00000 0.00000 0.00001 0.00001 1.91501 A31 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90623 A32 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A33 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A34 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A35 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A36 1.90212 0.00000 0.00000 0.00000 0.00000 1.90212 A37 1.89432 -0.00000 0.00000 -0.00000 -0.00000 1.89432 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98100 -0.00000 0.00000 -0.00000 -0.00000 1.98100 A40 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A41 2.16307 -0.00001 0.00000 -0.00001 -0.00001 2.16306 A42 1.93161 0.00001 0.00000 0.00002 0.00002 1.93162 A43 2.11015 -0.00001 0.00000 -0.00001 -0.00001 2.11014 A44 2.24112 -0.00001 0.00000 -0.00001 -0.00001 2.24112 A45 1.98850 -0.00002 0.00000 -0.00002 -0.00002 1.98848 A46 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A47 2.21068 0.00001 0.00000 0.00001 0.00001 2.21069 A48 2.11820 0.00003 0.00000 0.00004 0.00004 2.11824 A49 2.09339 0.00004 0.00000 0.00005 0.00005 2.09344 A50 2.07159 -0.00007 0.00000 -0.00009 -0.00009 2.07150 A51 2.11035 -0.00002 0.00000 -0.00003 -0.00003 2.11032 A52 2.09630 -0.00000 0.00000 -0.00000 -0.00000 2.09630 A53 2.07634 0.00003 0.00000 0.00003 0.00003 2.07637 A54 2.09346 0.00007 0.00000 0.00009 0.00009 2.09355 A55 2.10123 -0.00004 0.00000 -0.00005 -0.00005 2.10118 A56 2.08845 -0.00003 0.00000 -0.00004 -0.00004 2.08841 A57 2.09614 0.00001 0.00000 0.00001 0.00001 2.09615 A58 2.09969 0.00001 0.00000 0.00001 0.00001 2.09970 A59 2.08735 -0.00002 0.00000 -0.00002 -0.00002 2.08733 A60 2.09477 0.00007 0.00000 0.00009 0.00009 2.09486 A61 2.08868 -0.00003 0.00000 -0.00004 -0.00004 2.08864 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10878 -0.00002 0.00000 -0.00003 -0.00003 2.10875 A64 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A65 2.09374 0.00002 0.00000 0.00003 0.00003 2.09377 A66 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A67 2.13487 0.00001 0.00000 0.00001 0.00001 2.13487 A68 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 A69 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A70 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A71 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A72 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 A73 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A74 2.13691 0.00000 0.00000 0.00000 0.00000 2.13691 A75 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A76 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A79 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A80 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A81 2.08229 0.00000 0.00000 0.00000 0.00000 2.08230 A82 2.05063 -0.00000 0.00000 -0.00000 -0.00000 2.05063 A83 2.15022 0.00000 0.00000 0.00000 0.00000 2.15022 A84 3.13964 0.00000 0.00000 0.00001 0.00001 3.13964 A85 3.14454 -0.00001 0.00000 -0.00001 -0.00001 3.14453 D1 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D2 3.13264 -0.00000 0.00000 -0.00000 -0.00000 3.13264 D3 0.00749 0.00000 0.00000 0.00000 0.00000 0.00749 D4 -3.10980 -0.00000 0.00000 -0.00000 -0.00000 -3.10980 D5 1.16528 0.00000 0.00000 0.00000 0.00000 1.16528 D6 -0.95026 0.00001 0.00000 0.00001 0.00001 -0.95025 D7 -3.04895 0.00000 0.00000 0.00000 0.00000 -3.04894 D8 0.01099 -0.00000 0.00000 -0.00000 -0.00000 0.01099 D9 3.06135 0.00000 0.00000 0.00000 0.00000 3.06135 D10 -0.01337 0.00000 0.00000 0.00000 0.00000 -0.01337 D11 3.12864 0.00000 0.00000 0.00000 0.00000 3.12864 D12 -3.05257 -0.00000 0.00000 -0.00000 -0.00000 -3.05257 D13 0.08944 -0.00000 0.00000 -0.00000 -0.00000 0.08944 D14 -1.58668 0.00001 0.00000 0.00001 0.00001 -1.58667 D15 2.55783 0.00001 0.00000 0.00001 0.00001 2.55784 D16 0.50679 0.00001 0.00000 0.00001 0.00001 0.50680 D17 1.44298 0.00001 0.00000 0.00001 0.00001 1.44299 D18 -0.69570 0.00001 0.00000 0.00001 0.00001 -0.69569 D19 -2.74674 0.00001 0.00000 0.00001 0.00001 -2.74673 D20 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00555 D21 3.12869 0.00000 0.00000 0.00000 0.00000 3.12869 D22 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D23 -3.13620 0.00000 0.00000 0.00000 0.00000 -3.13620 D24 0.00916 -0.00000 0.00000 -0.00000 -0.00000 0.00916 D25 -3.13287 -0.00000 0.00000 -0.00000 -0.00000 -3.13287 D26 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D27 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D28 0.01295 -0.00000 0.00000 -0.00000 -0.00000 0.01295 D29 -3.13905 0.00000 0.00000 0.00000 0.00000 -3.13905 D30 0.90446 0.00001 0.00000 0.00001 0.00001 0.90448 D31 3.02512 0.00001 0.00000 0.00001 0.00001 3.02513 D32 -1.14014 0.00001 0.00000 0.00001 0.00001 -1.14012 D33 3.03466 0.00001 0.00000 0.00001 0.00001 3.03467 D34 -1.12786 0.00001 0.00000 0.00001 0.00001 -1.12785 D35 0.99007 0.00001 0.00000 0.00001 0.00001 0.99008 D36 -1.15414 0.00001 0.00000 0.00001 0.00001 -1.15413 D37 0.96652 0.00001 0.00000 0.00001 0.00001 0.96653 D38 3.08445 0.00001 0.00000 0.00001 0.00001 3.08446 D39 -1.01860 -0.00000 0.00000 -0.00000 -0.00000 -1.01860 D40 1.10900 -0.00000 0.00000 -0.00000 -0.00000 1.10900 D41 -3.10810 -0.00000 0.00000 -0.00000 -0.00000 -3.10810 D42 -3.13524 -0.00000 0.00000 -0.00000 -0.00000 -3.13524 D43 -1.00764 -0.00000 0.00000 -0.00000 -0.00000 -1.00764 D44 1.05845 -0.00000 0.00000 -0.00000 -0.00000 1.05845 D45 1.04305 -0.00000 0.00000 -0.00000 -0.00000 1.04305 D46 -3.11254 -0.00000 0.00000 -0.00000 -0.00000 -3.11254 D47 -1.04645 -0.00000 0.00000 -0.00000 -0.00000 -1.04645 D48 -0.03466 0.00000 0.00000 0.00000 0.00000 -0.03466 D49 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 D51 -1.06391 0.00000 0.00000 0.00000 0.00000 -1.06391 D52 -2.13103 0.00000 0.00000 0.00000 0.00000 -2.13103 D53 1.04661 0.00000 0.00000 0.00000 0.00000 1.04662 D54 0.99786 -0.00000 0.00000 -0.00001 -0.00001 0.99786 D55 3.09679 -0.00001 0.00000 -0.00001 -0.00001 3.09679 D56 -1.08950 -0.00001 0.00000 -0.00001 -0.00001 -1.08951 D57 -1.13628 0.00000 0.00000 0.00000 0.00000 -1.13627 D58 0.96266 -0.00000 0.00000 -0.00000 -0.00000 0.96265 D59 3.05954 -0.00000 0.00000 -0.00000 -0.00000 3.05954 D60 3.07452 -0.00000 0.00000 -0.00000 -0.00000 3.07452 D61 -1.10973 -0.00000 0.00000 -0.00000 -0.00000 -1.10974 D62 0.98716 -0.00000 0.00000 -0.00000 -0.00000 0.98715 D63 2.35505 0.00000 0.00000 0.00000 0.00000 2.35505 D64 -0.79598 0.00000 0.00000 0.00000 0.00000 -0.79598 D65 -1.78699 0.00000 0.00000 0.00000 0.00000 -1.78699 D66 1.34516 0.00000 0.00000 0.00000 0.00000 1.34517 D67 0.29377 0.00000 0.00000 0.00000 0.00000 0.29378 D68 -2.85726 0.00000 0.00000 0.00000 0.00000 -2.85725 D69 -0.01297 -0.00000 0.00000 -0.00000 -0.00000 -0.01297 D70 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D71 3.10201 0.00000 0.00000 0.00000 0.00000 3.10201 D72 -0.02828 -0.00000 0.00000 -0.00000 -0.00000 -0.02828 D73 2.87936 0.00001 0.00000 0.00001 0.00001 2.87937 D74 -0.26280 0.00001 0.00000 0.00001 0.00001 -0.26279 D75 -0.27409 0.00001 0.00000 0.00001 0.00001 -0.27408 D76 2.86694 0.00001 0.00000 0.00001 0.00001 2.86695 D77 3.12891 0.00000 0.00000 0.00000 0.00000 3.12891 D78 -0.03387 0.00000 0.00000 0.00000 0.00000 -0.03386 D79 -0.01212 0.00000 0.00000 0.00000 0.00000 -0.01212 D80 3.10829 0.00000 0.00000 0.00000 0.00000 3.10829 D81 -3.13210 -0.00000 0.00000 -0.00000 -0.00000 -3.13210 D82 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D83 0.00894 -0.00000 0.00000 -0.00000 -0.00000 0.00894 D84 -3.13902 -0.00000 0.00000 -0.00000 -0.00000 -3.13903 D85 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D86 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D87 -3.11416 0.00000 0.00000 0.00000 0.00000 -3.11416 D88 0.01740 0.00000 0.00000 0.00000 0.00000 0.01740 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00249 -0.00000 0.00000 -0.00000 -0.00000 0.00249 D91 0.00958 -0.00000 0.00000 -0.00000 -0.00000 0.00957 D92 -3.12915 -0.00000 0.00000 -0.00000 -0.00000 -3.12915 D93 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D94 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D95 -0.00562 0.00000 0.00000 0.00000 0.00000 -0.00562 D96 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13535 0.00000 0.00000 0.00000 0.00000 -3.13535 D99 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10847 -0.00000 0.00000 -0.00000 -0.00000 -3.10847 D102 0.02075 -0.00000 0.00000 -0.00000 -0.00000 0.02075 D103 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D104 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D105 -0.02591 0.00000 0.00000 0.00000 0.00000 -0.02590 D106 3.10593 0.00000 0.00000 0.00000 0.00000 3.10593 D107 -3.13264 0.00000 0.00000 0.00000 0.00000 -3.13264 D108 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D109 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D110 0.00232 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D111 0.01289 -0.00000 0.00000 -0.00000 -0.00000 0.01289 D112 -3.12683 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D113 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D114 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D115 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D116 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D117 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D118 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13355 -0.00000 0.00000 -0.00000 -0.00000 3.13354 D122 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D123 -0.00807 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.040005 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.032644 0.000006 NO RMS Displacement 0.003120 0.000004 NO Predicted change in Energy=-2.381001D-04 Optimization stopped. -- Number of steps exceeded, NStep= 288 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.755 -DE/DX = 0.0 ! ! R2 R(1,17) 1.73 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3658 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3477 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4094 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9752 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3609 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3543 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4474 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3249 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3646 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3219 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3042 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3851 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1737 -DE/DX = 0.04 ! ! R16 R(10,32) 1.0811 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0808 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5609 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0911 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0902 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5732 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5282 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5406 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5077 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0927 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0917 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0933 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0926 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3733 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0798 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4724 -DE/DX = 0.0001 ! ! R32 R(19,23) 1.4329 -DE/DX = 0.0009 ! ! R33 R(20,21) 1.4056 -DE/DX = -0.0001 ! ! R34 R(20,25) 1.4052 -DE/DX = -0.0001 ! ! R35 R(21,22) 1.3878 -DE/DX = 0.0001 ! ! R36 R(21,37) 1.085 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4054 -DE/DX = -0.0003 ! ! R38 R(22,38) 1.0846 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4043 -DE/DX = -0.0003 ! ! R40 R(24,25) 1.3889 -DE/DX = 0.0001 ! ! R41 R(24,39) 1.0846 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0835 -DE/DX = 0.0 ! ! R43 R(26,27) 1.398 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3983 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3896 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0814 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3897 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3946 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0836 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3875 -DE/DX = 0.0 ! ! R51 R(30,43) 1.084 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.1702 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.0361 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.552 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.4281 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.7675 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.1583 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3598 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.7164 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.4052 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5276 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.0658 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5197 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.7462 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.7341 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.0043 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.3902 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.3902 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.2423 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.7732 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.9292 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.9119 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2959 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.014 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.8056 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.2647 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.5038 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.0416 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.3652 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9904 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.7221 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.2191 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.4398 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.7307 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.5913 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4193 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.9837 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5364 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.5321 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5028 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.5612 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.9341 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6739 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.9023 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.4064 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9317 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.402 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.6633 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.3665 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9453 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6883 -DE/DX = -0.0001 ! ! A51 A(20,21,22) 120.9127 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1092 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9672 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.9515 -DE/DX = 0.0001 ! ! A55 A(21,22,38) 120.389 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.657 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.1008 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.3038 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.5951 -DE/DX = 0.0 ! ! A60 A(23,24,25) 120.0264 -DE/DX = 0.0001 ! ! A61 A(23,24,39) 119.6703 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3032 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8225 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2125 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.964 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.5784 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3192 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.072 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9169 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7513 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3279 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.7033 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8606 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.436 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2454 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.0018 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.7527 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1308 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.7902 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.0791 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3068 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.4922 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.1988 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.8882 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1683 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0235 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.4872 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4292 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.1786 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 66.7657 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -54.4454 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -174.6916 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.6299 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 175.4024 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.766 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.258 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -174.8997 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 5.1244 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.9095 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.5532 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.0372 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 82.6772 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -39.8601 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -157.3761 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.3177 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.2605 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1201 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6911 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.5251 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) -179.5001 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3912 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.8942 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7419 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8542 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 51.8226 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 173.3274 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -65.3241 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 173.874 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -64.6212 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 56.7273 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -66.1268 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.3779 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 176.7264 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -58.3616 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 63.541 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -178.0811 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -179.636 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -57.7334 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 60.6445 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 59.7622 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -178.3352 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -59.9574 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.9856 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.9201 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.9769 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.9576 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.0988 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.9667 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.173 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.4328 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4243 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.1038 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.156 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.299 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.157 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.5832 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.5598 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 134.9347 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.6061 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.3869 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 77.0723 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 16.8321 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.7086 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7432 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9042 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.7324 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.6203 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.9756 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.0568 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -15.7036 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 164.264 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.2735 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.9403 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6944 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.0918 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4564 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.1787 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.512 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.8529 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3715 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.797 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.4283 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9971 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9782 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.1426 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.5486 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.287 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.8425 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) -0.0461 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.3222 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.7892 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0097 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6421 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8782 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2458 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.1025 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.1887 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0627 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.2284 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.4842 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.9569 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.4872 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0461 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9745 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.1327 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.7385 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.1543 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.982 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.092 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0894 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8006 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.0199 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9813 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9078 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0933 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.5389 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0883 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.4622 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.9128 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012274 7.923432 6.659887 2 9 0 -2.049114 10.793224 2.836026 3 9 0 2.376240 9.526150 -0.064738 4 8 0 1.081100 8.396322 4.428562 5 7 0 1.117378 11.148084 5.105453 6 7 0 2.115203 10.853733 5.982787 7 7 0 2.782452 12.458868 4.517375 8 7 0 -0.511891 7.354869 6.482673 9 7 0 3.779198 4.327617 12.021425 10 6 0 3.083032 11.667966 5.588065 11 6 0 1.541788 12.097902 4.238395 12 6 0 -0.119242 10.396050 5.122504 13 6 0 -0.069081 9.166148 4.162622 14 6 0 -1.364711 8.293031 4.346816 15 6 0 -1.340486 7.064400 3.417652 16 6 0 -1.495676 7.844377 5.780227 17 6 0 -2.217970 7.247551 8.040109 18 6 0 -0.891222 7.016363 7.771062 19 6 0 3.001024 4.782467 11.311654 20 6 0 0.107620 6.452006 8.693933 21 6 0 -0.131001 6.383452 10.077534 22 6 0 0.810862 5.835975 10.937204 23 6 0 2.026379 5.347776 10.427288 24 6 0 2.279331 5.421267 9.047634 25 6 0 1.328809 5.967568 8.195045 26 6 0 0.045047 9.656892 2.719857 27 6 0 1.172084 9.350578 1.951512 28 6 0 1.279545 9.836931 0.654263 29 6 0 0.299720 10.632734 0.073039 30 6 0 -0.829554 10.946739 0.828702 31 6 0 -0.933862 10.457202 2.122795 32 1 0 4.038076 11.697893 6.093870 33 1 0 0.920531 12.481759 3.441683 34 1 0 0.968866 8.012888 5.318152 35 1 0 -2.228549 8.914520 4.098888 36 1 0 -2.764331 7.040285 8.948119 37 1 0 -1.052808 6.778914 10.491123 38 1 0 0.619322 5.790332 12.003726 39 1 0 3.218214 5.048086 8.653296 40 1 0 1.522532 6.018488 7.130207 41 1 0 1.961791 8.745038 2.374850 42 1 0 0.425658 10.993347 -0.941055 43 1 0 -1.628459 11.563053 0.432589 44 1 0 -0.946738 11.053367 4.850954 45 1 0 -0.259054 10.057124 6.149251 46 1 0 -0.443699 6.472988 3.611978 47 1 0 -2.221778 6.439150 3.583904 48 1 0 -1.329666 7.378104 2.371063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877017 0.000000 3 F 8.765009 5.440925 0.000000 4 O 4.685953 4.252005 4.810785 0.000000 5 N 5.465225 3.911892 5.562939 2.834024 0.000000 6 N 5.944422 5.219894 6.197030 3.086074 1.360886 7 N 7.664164 5.380087 5.455420 4.405311 2.199196 8 N 2.570328 5.242459 7.478259 2.800289 4.351981 9 N 9.370169 12.654835 13.231341 9.026941 10.071481 10 C 7.233471 5.888787 6.086142 4.006973 2.089734 11 C 6.635459 4.069815 5.082045 3.734982 1.354278 12 C 4.104513 3.018300 5.821653 2.433370 1.447437 13 C 4.055005 2.885787 4.896915 1.409351 2.494932 14 C 2.863803 3.000310 5.914145 2.449355 3.858449 15 C 3.747653 3.839866 5.656970 2.942793 5.056308 16 C 1.755027 4.203607 7.209974 2.961658 4.265894 17 C 1.729956 6.299427 9.591003 5.024621 5.911930 18 C 2.560536 6.321390 8.852972 4.119059 5.311409 19 C 8.225834 11.552893 12.341604 8.007684 9.087691 20 C 4.004520 7.603470 9.555696 4.787632 5.995828 21 C 4.727958 8.692795 10.910019 6.118147 6.998697 22 C 6.104857 9.918813 11.709421 6.999345 7.894414 23 C 6.798187 10.192634 11.298842 6.794991 7.924126 24 C 6.321650 9.283180 9.994738 5.623392 7.048926 25 C 5.002711 7.963441 9.054537 4.488497 6.035563 26 C 5.279767 2.385426 3.633941 2.362649 3.010750 27 C 6.458668 3.638641 2.355013 2.656061 3.630615 28 C 7.625531 4.093233 1.347697 4.044758 4.643115 29 C 7.854693 3.629997 2.357000 4.958092 5.124388 30 C 6.921515 2.353772 3.618484 4.807724 4.703370 31 C 5.596874 1.365795 4.075407 3.691051 3.685262 32 H 8.017130 6.963178 6.738444 4.734694 3.132049 33 H 6.826576 3.469403 4.811414 4.206008 2.141394 34 H 4.202111 4.795771 5.765950 0.975187 3.145911 35 H 2.855731 2.270802 6.238105 3.366154 4.146952 36 H 2.465244 7.207896 10.669423 6.087082 6.834307 37 H 4.452841 8.701024 11.433804 6.627534 7.266690 38 H 6.804059 10.779434 12.755035 8.024184 8.748699 39 H 7.145648 9.725841 9.836976 5.798821 7.362790 40 H 4.941101 7.348111 8.049829 3.625995 5.529605 41 H 6.616488 4.527152 2.594898 2.261626 3.734148 42 H 8.889212 4.520054 2.593332 6.000578 6.087913 43 H 7.344455 2.558534 4.520390 5.773880 5.435759 44 H 4.163554 2.311458 6.126876 3.369040 2.081902 45 H 3.520457 3.837136 6.770552 2.741358 2.043104 46 H 4.241594 4.673745 5.549063 2.586704 5.150141 47 H 3.505659 4.421209 6.632039 3.931027 5.969853 48 H 4.639242 3.520915 4.927573 3.328943 5.260957 6 7 8 9 10 6 N 0.000000 7 N 2.273569 0.000000 8 N 4.403812 6.384819 0.000000 9 N 9.045674 11.109524 7.632527 0.000000 10 C 1.324943 1.364644 5.685649 9.785371 0.000000 11 C 2.218032 1.321883 5.634781 11.223141 2.093297 12 C 2.437684 3.611264 3.354552 9.980923 3.476935 13 C 3.306363 4.370251 2.976483 9.999071 4.269285 14 C 4.619891 5.880668 2.483814 10.054050 5.719555 15 C 5.734173 6.878103 3.188306 10.379117 6.743221 16 C 4.704859 6.417999 1.304179 8.896317 5.968361 17 C 6.001126 8.035653 2.312538 7.768071 7.324836 18 C 5.192488 7.328249 1.385072 6.863510 6.495967 19 C 8.126609 10.253640 6.502067 1.147266 8.954121 20 C 5.545800 7.789786 2.467514 5.391263 6.760601 21 C 6.464967 8.735804 3.743228 4.826472 7.642737 22 C 7.171154 9.432078 4.888717 3.501671 8.233356 23 C 7.076513 9.277195 5.102080 2.579607 8.029906 24 C 6.239544 8.384761 4.255439 3.505582 7.185805 25 C 5.420988 7.601008 2.871410 4.830635 6.509084 26 C 4.045328 4.309933 4.446153 11.351838 4.636851 27 C 4.404557 4.340323 5.229727 11.551205 4.716623 28 C 5.488659 4.904785 6.583331 12.876847 5.563062 29 C 6.186270 5.408405 7.244759 13.950814 6.263709 30 C 5.936736 5.379538 6.705954 13.796029 6.203228 31 C 4.934934 4.853007 5.367594 12.560559 5.441461 32 H 2.102947 2.154301 6.302002 9.461707 1.081130 33 H 3.245754 2.150439 6.130617 12.176781 3.153669 34 H 3.134682 4.867965 1.995430 8.149421 4.231093 35 H 5.116425 6.152046 3.325938 10.949854 6.165388 36 H 6.866253 8.930809 3.354231 7.721499 8.179062 37 H 6.853140 9.091577 4.085582 5.630183 8.065232 38 H 8.007958 10.256411 5.848884 3.482049 9.043072 39 H 6.484889 8.497966 4.893520 3.489710 7.296350 40 H 5.004740 7.063483 2.518748 5.645848 6.060525 41 H 4.181786 4.365367 4.992583 10.764432 4.486139 42 H 7.128369 6.123454 8.320413 14.956741 7.081396 43 H 6.732223 6.078165 7.453794 14.693380 6.984847 44 H 3.270532 3.999196 4.065771 10.908064 4.142477 45 H 2.509859 4.205016 2.734461 9.144242 3.752237 46 H 5.599968 6.859924 3.003873 9.651646 6.582595 47 H 6.637212 7.883571 3.487853 10.567027 7.713507 48 H 6.082078 6.879705 4.192211 11.337348 6.944345 11 12 13 14 15 11 C 0.000000 12 C 2.537118 0.000000 13 C 3.346016 1.560945 0.000000 14 C 4.789211 2.564288 1.573187 0.000000 15 C 5.858094 3.936731 2.566865 1.540607 0.000000 16 C 5.449395 2.972912 2.529604 1.507683 2.492832 17 C 7.219053 4.778088 4.830491 3.932110 4.708571 18 C 6.649911 4.362694 4.279992 3.685041 4.376794 19 C 10.279881 8.919302 8.930333 8.938269 9.293610 20 C 7.333813 5.325604 5.284938 4.945155 5.505559 21 C 8.339587 6.376002 6.537080 6.165197 6.802983 22 C 9.198914 7.447826 7.599954 7.362299 7.917133 23 C 9.170683 7.630825 7.630003 7.559507 7.963515 24 C 8.261369 6.775564 6.588058 6.604828 6.892000 25 C 7.299414 5.581112 5.333427 5.241345 5.581368 26 C 3.241099 2.519138 1.528210 2.548437 3.021197 27 C 3.593648 3.579906 2.542344 3.645712 3.699890 28 C 4.245794 4.715337 3.818027 4.796944 4.710394 29 C 4.586899 5.072342 4.360227 5.148759 5.158461 30 C 4.309808 4.386860 3.855366 4.439108 4.694280 31 C 3.646437 3.108955 2.564286 3.132976 3.654190 32 H 3.135960 4.463366 5.196940 6.620830 7.586852 33 H 1.080766 2.873407 3.534453 4.856649 5.870311 34 H 4.263972 2.627112 1.934578 2.543139 3.137616 35 H 4.936479 2.773427 2.175013 1.092673 2.162333 36 H 8.142705 5.735240 5.889367 4.969939 5.710865 37 H 8.609307 6.540434 6.834949 6.335798 7.085073 38 H 10.046728 8.313202 8.564633 8.296273 8.898582 39 H 8.485380 7.225360 6.923214 7.076626 7.229055 40 H 6.732178 5.088157 4.609507 4.610529 4.803527 41 H 3.858873 3.821798 2.738230 3.893402 3.849287 42 H 5.412254 6.117225 5.443432 6.201509 6.128150 43 H 4.982036 5.063095 4.699996 5.107228 5.406607 44 H 2.767497 1.091126 2.192186 2.836955 4.256907 45 H 3.325534 1.090242 2.185548 2.753774 4.193748 46 H 5.997851 4.216323 2.774285 2.168135 1.091676 47 H 6.827464 4.737616 3.522150 2.180246 1.093277 48 H 5.831696 4.259526 2.827696 2.177595 1.092646 16 17 18 19 20 16 C 0.000000 17 C 2.446421 0.000000 18 C 2.239284 1.373352 0.000000 19 C 7.758369 6.634572 5.716263 0.000000 20 C 3.605404 2.543374 1.472371 4.244008 0.000000 21 C 4.739566 3.041909 2.509647 3.727705 1.405700 22 C 5.995682 4.422616 3.783499 2.459044 2.430289 23 C 6.342954 5.227071 4.283937 1.432344 2.811668 24 C 5.549603 4.957433 3.771787 2.460628 2.429785 25 C 4.163109 3.773858 2.491640 3.730149 1.405301 26 C 3.876197 6.263485 5.776128 10.311003 6.779734 27 C 4.903534 7.279162 6.600981 10.574730 7.415865 28 C 6.160165 8.572528 7.957177 11.920196 8.801558 29 C 6.600786 9.015123 8.588134 12.954888 9.583069 30 C 5.880983 8.222899 7.977970 12.750052 9.107292 31 C 4.529823 6.853131 6.613933 11.494393 7.765703 32 H 6.750583 7.920322 7.001977 8.724899 7.051818 33 H 5.728190 7.641508 7.203924 11.204641 8.037716 34 H 2.513141 4.260366 3.235700 7.105445 3.817590 35 H 2.123490 4.279267 4.344687 9.820707 5.712802 36 H 3.505936 1.079792 2.212368 6.627469 2.942581 37 H 4.850142 2.754032 2.735183 4.592670 2.164105 38 H 6.886527 5.087629 4.658362 2.677174 3.413851 39 H 6.188258 5.896249 4.641112 2.680409 3.412981 40 H 3.777023 4.041024 2.689360 4.604148 2.152941 41 H 4.935774 7.197780 6.344061 9.830994 6.973289 42 H 7.667019 10.083703 9.667035 13.976281 10.656356 43 H 6.514860 8.766153 8.664241 13.629471 9.868463 44 H 3.385631 5.125522 4.982722 9.831056 6.087092 45 H 2.561574 3.912339 3.503731 8.068489 4.427949 46 H 2.772845 4.832839 4.218236 8.602847 5.111816 47 H 2.706607 4.528939 4.431235 9.473140 5.615929 48 H 3.444905 5.739705 5.429832 10.267734 6.549972 21 22 23 24 25 21 C 0.000000 22 C 1.387757 0.000000 23 C 2.418521 1.405644 0.000000 24 C 2.792167 2.428756 1.404574 0.000000 25 C 2.418216 2.793746 2.419432 1.388829 0.000000 26 C 8.054925 9.094540 9.049787 7.935572 6.725833 27 C 8.748377 9.655339 9.412280 8.186601 7.102889 28 C 10.134802 11.043830 10.780644 9.536579 8.475718 29 C 10.878044 11.886978 11.752557 10.565113 9.422833 30 C 10.336946 11.445203 11.473342 10.380118 9.149518 31 C 8.973177 10.104138 10.189890 9.145417 7.883446 32 H 7.841815 8.260440 7.946661 7.156391 6.677700 33 H 9.073565 10.018049 10.045660 9.117213 8.074393 34 H 5.149416 6.028072 5.858705 4.726823 3.548155 35 H 6.822773 8.091849 8.418713 7.550755 6.173964 36 H 2.939631 4.264836 5.291827 5.298080 4.297864 37 H 1.084975 2.135740 3.396119 3.876856 3.406222 38 H 2.150579 1.084546 2.158894 3.410325 3.878251 39 H 3.876713 3.410623 2.158085 1.084559 2.150650 40 H 3.399134 3.877243 3.402126 2.146147 1.083514 41 H 8.323955 9.115985 8.739984 7.461524 6.479945 42 H 11.957020 12.955304 12.793514 11.586980 10.466254 43 H 11.049688 12.210513 12.324021 11.278801 10.015518 44 H 7.056251 8.206874 8.514030 7.729178 6.498185 45 H 5.379932 6.472041 6.760382 6.027868 4.840562 46 H 6.473733 7.459131 7.335928 6.169876 4.939812 47 H 6.822147 7.976951 8.128336 7.151812 5.838808 48 H 7.862304 8.963191 8.960359 7.837772 6.555598 26 27 28 29 30 26 C 0.000000 27 C 1.397996 0.000000 28 C 2.413106 1.389584 0.000000 29 C 2.832450 2.435899 1.389669 0.000000 30 C 2.450531 2.795529 2.389645 1.394592 0.000000 31 C 1.398300 2.385155 2.727727 2.398757 1.387516 32 H 5.611945 5.557241 6.376676 7.166609 7.209719 33 H 3.044237 3.476806 3.859237 3.892565 3.499536 34 H 3.210502 3.628358 5.017521 5.901065 5.656585 35 H 2.760812 4.045451 5.002300 5.054885 4.096487 36 H 7.316452 8.353761 9.641691 10.052917 9.215675 37 H 8.359462 9.191765 10.561967 11.190073 10.525349 38 H 10.073246 10.678385 12.067360 12.879918 12.392293 39 H 8.155720 8.222652 9.522395 10.645502 10.602019 40 H 5.905262 6.168024 7.521795 8.519986 8.338400 41 H 2.150445 1.081449 2.148979 3.409430 3.876811 42 H 3.915771 3.409221 2.147431 1.083646 2.170201 43 H 3.415504 3.878815 3.388971 2.170862 1.083973 44 H 2.734109 3.974375 4.903903 4.955710 4.025370 45 H 3.466035 4.490921 5.710575 6.128940 5.424492 46 H 3.342454 3.694378 4.799350 5.511828 5.282987 47 H 4.029756 4.760191 5.690956 6.022481 5.463312 48 H 2.684096 3.213321 3.975075 4.304467 3.919712 31 32 33 34 35 31 C 0.000000 32 H 6.482972 0.000000 33 H 3.045828 4.167448 0.000000 34 H 4.450321 4.858091 4.847090 0.000000 35 H 2.821529 7.141268 4.803521 3.538786 0.000000 36 H 7.849266 8.724264 8.573721 5.297110 5.226362 37 H 9.141819 8.333623 9.279607 5.689418 6.841334 38 H 11.037430 9.028486 10.870810 7.053994 8.964228 39 H 9.441701 7.172362 9.364815 4.997279 8.084502 40 H 7.128129 6.297427 7.466022 2.750949 5.625523 41 H 3.373402 5.182800 4.023112 3.191391 4.534312 42 H 3.394543 7.939529 4.654961 6.953840 6.063610 43 H 2.135922 8.011111 4.049199 6.574077 4.562518 44 H 2.792567 5.177704 2.740993 3.623855 2.604479 45 H 4.102167 4.600056 3.821152 2.525354 3.064057 46 H 4.281575 7.317494 6.164045 2.697714 3.063307 47 H 4.465233 8.552197 6.812302 3.957837 2.528381 48 H 3.114345 7.831508 5.679517 3.790980 2.480715 36 37 38 39 40 36 H 0.000000 37 H 2.319157 0.000000 38 H 4.727390 2.461966 0.000000 39 H 6.312418 4.961350 4.304713 0.000000 40 H 4.767186 4.301904 4.961757 2.477260 0.000000 41 H 8.273468 8.878476 10.161091 7.393574 5.499131 42 H 11.117486 12.273630 13.952642 11.627385 9.544508 43 H 9.708752 11.153181 13.125091 11.554871 9.248190 44 H 6.016248 7.077691 9.017440 8.238206 6.053288 45 H 4.817820 5.498050 7.297392 6.591820 4.521825 46 H 5.846499 6.912831 8.486310 6.391779 4.055930 47 H 5.424991 7.013672 8.909894 7.564874 5.174271 48 H 6.740181 8.146843 9.955288 8.098064 5.712533 41 42 43 44 45 41 H 0.000000 42 H 4.290667 0.000000 43 H 4.960189 2.535914 0.000000 44 H 4.463072 5.952684 4.499607 0.000000 45 H 4.571632 7.184552 6.068221 1.775102 0.000000 46 H 3.532574 6.474530 6.117265 4.771581 4.395211 47 H 4.927594 6.944414 6.044600 4.951984 4.850054 48 H 3.564017 5.207809 4.621770 4.450175 4.753742 46 47 48 46 H 0.000000 47 H 1.778623 0.000000 48 H 1.773145 1.774396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320762 0.0727479 0.0650913 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.94502 -24.73196 -24.71242 -19.15461 -14.41870 Alpha occ. eigenvalues -- -14.36874 -14.35086 -14.33387 -14.31783 -10.29090 Alpha occ. eigenvalues -- -10.28581 -10.28503 -10.28094 -10.25823 -10.24825 Alpha occ. eigenvalues -- -10.24782 -10.24482 -10.24413 -10.23413 -10.23250 Alpha occ. eigenvalues -- -10.22681 -10.22624 -10.22532 -10.22505 -10.22355 Alpha occ. eigenvalues -- -10.22132 -10.22106 -10.21739 -10.21653 -10.21028 Alpha occ. eigenvalues -- -10.19692 -8.00633 -5.97016 -5.96655 -5.96364 Alpha occ. eigenvalues -- -1.23897 -1.22464 -1.07209 -1.04169 -0.99645 Alpha occ. eigenvalues -- -0.91421 -0.90020 -0.88710 -0.88589 -0.84466 Alpha occ. eigenvalues -- -0.83263 -0.82858 -0.80830 -0.78648 -0.77659 Alpha occ. eigenvalues -- -0.76499 -0.74636 -0.74198 -0.68174 -0.67090 Alpha occ. eigenvalues -- -0.65812 -0.64177 -0.63774 -0.61970 -0.61283 Alpha occ. eigenvalues -- -0.60507 -0.59319 -0.57128 -0.56945 -0.55308 Alpha occ. eigenvalues -- -0.54248 -0.54010 -0.53220 -0.52077 -0.50664 Alpha occ. eigenvalues -- -0.49637 -0.48997 -0.48660 -0.47975 -0.47143 Alpha occ. eigenvalues -- -0.46875 -0.46487 -0.45922 -0.45053 -0.44801 Alpha occ. eigenvalues -- -0.44704 -0.44447 -0.43650 -0.43431 -0.42968 Alpha occ. eigenvalues -- -0.41995 -0.41641 -0.40925 -0.40617 -0.39384 Alpha occ. eigenvalues -- -0.39124 -0.38849 -0.38669 -0.38080 -0.37582 Alpha occ. eigenvalues -- -0.36394 -0.35852 -0.35700 -0.35597 -0.34996 Alpha occ. eigenvalues -- -0.33521 -0.32241 -0.31527 -0.30674 -0.29639 Alpha occ. eigenvalues -- -0.29027 -0.28481 -0.28098 -0.27244 -0.26835 Alpha occ. eigenvalues -- -0.25605 -0.25130 -0.24381 Alpha virt. eigenvalues -- -0.07443 -0.04782 -0.03193 -0.02720 -0.01232 Alpha virt. eigenvalues -- -0.01110 0.01125 0.02356 0.03969 0.05962 Alpha virt. eigenvalues -- 0.06126 0.06983 0.08284 0.09165 0.09668 Alpha virt. eigenvalues -- 0.10196 0.10898 0.11708 0.12241 0.12551 Alpha virt. eigenvalues -- 0.13520 0.13593 0.14223 0.14428 0.15075 Alpha virt. eigenvalues -- 0.15452 0.15731 0.15985 0.16371 0.16924 Alpha virt. eigenvalues -- 0.17023 0.17753 0.18311 0.19216 0.19866 Alpha virt. eigenvalues -- 0.20837 0.21372 0.21858 0.22277 0.23123 Alpha virt. eigenvalues -- 0.24378 0.24567 0.25193 0.25721 0.26753 Alpha virt. eigenvalues -- 0.27361 0.28412 0.28891 0.30034 0.31234 Alpha virt. eigenvalues -- 0.31514 0.32276 0.32479 0.33448 0.34693 Alpha virt. eigenvalues -- 0.35102 0.36610 0.37217 0.38588 0.39416 Alpha virt. eigenvalues -- 0.41415 0.42375 0.42537 0.45645 0.46150 Alpha virt. eigenvalues -- 0.47264 0.47919 0.48412 0.49145 0.49749 Alpha virt. eigenvalues -- 0.50358 0.51124 0.51530 0.51887 0.52148 Alpha virt. eigenvalues -- 0.53064 0.53255 0.53521 0.54262 0.54529 Alpha virt. eigenvalues -- 0.54929 0.55466 0.56077 0.56241 0.56702 Alpha virt. eigenvalues -- 0.56783 0.57373 0.57938 0.58022 0.58464 Alpha virt. eigenvalues -- 0.59249 0.59321 0.59554 0.60464 0.60869 Alpha virt. eigenvalues -- 0.61884 0.62172 0.63404 0.63705 0.64123 Alpha virt. eigenvalues -- 0.64394 0.65347 0.66668 0.66844 0.66960 Alpha virt. eigenvalues -- 0.68174 0.69173 0.69731 0.70326 0.71750 Alpha virt. eigenvalues -- 0.71965 0.72022 0.72704 0.73806 0.74877 Alpha virt. eigenvalues -- 0.75297 0.75748 0.76477 0.76870 0.77205 Alpha virt. eigenvalues -- 0.77718 0.78148 0.78936 0.79658 0.79828 Alpha virt. eigenvalues -- 0.80227 0.80392 0.81135 0.81710 0.82000 Alpha virt. eigenvalues -- 0.82618 0.83184 0.83582 0.83670 0.84368 Alpha virt. eigenvalues -- 0.85157 0.85769 0.86362 0.86616 0.87218 Alpha virt. eigenvalues -- 0.87585 0.87615 0.88316 0.89324 0.90225 Alpha virt. eigenvalues -- 0.90606 0.91086 0.92249 0.92680 0.92890 Alpha virt. eigenvalues -- 0.94112 0.94367 0.94948 0.96271 0.96676 Alpha virt. eigenvalues -- 0.98312 0.98960 0.99549 1.00166 1.00785 Alpha virt. eigenvalues -- 1.02543 1.03774 1.05182 1.06972 1.08215 Alpha virt. eigenvalues -- 1.09329 1.09631 1.10089 1.10875 1.12037 Alpha virt. eigenvalues -- 1.12783 1.14114 1.15005 1.16209 1.16364 Alpha virt. eigenvalues -- 1.17900 1.18775 1.19505 1.19761 1.21135 Alpha virt. eigenvalues -- 1.21611 1.22338 1.23482 1.25556 1.25785 Alpha virt. eigenvalues -- 1.26588 1.27731 1.28624 1.29150 1.31194 Alpha virt. eigenvalues -- 1.32042 1.32736 1.33283 1.34458 1.35013 Alpha virt. eigenvalues -- 1.35802 1.36238 1.36702 1.36947 1.37141 Alpha virt. eigenvalues -- 1.37466 1.38157 1.39307 1.39635 1.42069 Alpha virt. eigenvalues -- 1.42273 1.42755 1.43394 1.44617 1.45610 Alpha virt. eigenvalues -- 1.46049 1.47408 1.48425 1.49251 1.49864 Alpha virt. eigenvalues -- 1.50616 1.51391 1.52483 1.52766 1.54020 Alpha virt. eigenvalues -- 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-0.576058 5 N -0.259293 6 N -0.273032 7 N -0.460270 8 N -0.508889 9 N -0.466554 10 C 0.218698 11 C 0.280131 12 C -0.072918 13 C 0.277577 14 C -0.123514 15 C -0.305623 16 C 0.086766 17 C -0.343347 18 C 0.272743 19 C 0.233257 20 C 0.104101 21 C -0.123796 22 C -0.087478 23 C 0.108392 24 C -0.083556 25 C -0.110287 26 C -0.008079 27 C -0.151593 28 C 0.362529 29 C -0.138349 30 C -0.134073 31 C 0.302795 32 H 0.111538 33 H 0.125096 34 H 0.336349 35 H 0.118721 36 H 0.144123 37 H 0.094633 38 H 0.117357 39 H 0.120282 40 H 0.119365 41 H 0.146839 42 H 0.115722 43 H 0.114991 44 H 0.130625 45 H 0.144057 46 H 0.135963 47 H 0.109871 48 H 0.121741 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.268444 2 F -0.304015 3 F -0.291983 4 O -0.239709 5 N -0.259293 6 N -0.273032 7 N -0.460270 8 N -0.508889 9 N -0.466554 10 C 0.330236 11 C 0.405227 12 C 0.201765 13 C 0.277577 14 C -0.004793 15 C 0.061952 16 C 0.086766 17 C -0.199224 18 C 0.272743 19 C 0.233257 20 C 0.104101 21 C -0.029164 22 C 0.029879 23 C 0.108392 24 C 0.036726 25 C 0.009078 26 C -0.008079 27 C -0.004754 28 C 0.362529 29 C -0.022627 30 C -0.019082 31 C 0.302795 Electronic spatial extent (au): = 99916.4644 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.9818 Y= 0.2117 Z= -2.5045 Tot= 8.3681 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.9506 YY= -196.4321 ZZ= -220.5262 XY= -65.3693 XZ= -62.3536 YZ= -8.2232 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6857 YY= 8.2042 ZZ= -15.8898 XY= -65.3693 XZ= -62.3536 YZ= -8.2232 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -257.3409 YYY= -5028.6869 ZZZ= -3703.7766 XYY= -703.1964 XXY= -1651.8151 XXZ= -1170.7579 XZZ= -740.2909 YZZ= -1563.4100 YYZ= -1198.0785 XYZ= -379.6321 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4089.0173 YYYY= -91556.4765 ZZZZ= -56045.1469 XXXY= -1930.5226 XXXZ= -2470.2346 YYYX= -8590.3043 YYYZ= -26611.5124 ZZZX= -9705.7808 ZZZY= -23748.6597 XXYY= -15848.8939 XXZZ= -10375.0166 YYZZ= -21785.0175 XXYZ= -8280.1967 YYXZ= -3480.5650 ZZXY= -3953.2550 N-N= 3.117764335278D+03 E-N=-1.043669029094D+04 KE= 1.781724629916D+03 IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Mar 10 01:31:41 2024. Job cpu time: 2 days 13 hours 42 minutes 43.4 seconds. Elapsed time: 0 days 15 hours 27 minutes 8.2 seconds. File lengths (MBytes): RWF= 194 Int= 0 D2E= 0 Chk= 24 Scr= 1